Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9060. 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\1st opti mise to minimum.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.4386 -0.63517 -0.05076 C 0.93293 -0.70201 -0.29756 C 1.78883 0.40061 1.40294 C 1.16884 1.6401 1.56569 C -0.3066 1.7761 0.02856 C -1.05826 0.60375 0.11243 H -1.03102 -1.55921 0.01501 H 1.74546 2.53919 1.50205 H -0.78203 2.72652 0.15335 H -2.13926 0.65662 0.30678 N 3.23408 0.33026 1.14374 H 3.67852 -0.19041 1.8727 H 3.39373 -0.12188 0.26619 Cl 1.71508 -2.26532 -0.50225 H 1.5093 0.19716 -0.36239 H 0.7453 1.72481 -0.16056 H 0.11681 1.69145 1.75412 H 1.2123 -0.49852 1.46681 Add virtual bond connecting atoms C3 and H15 Dist= 3.40D+00. Add virtual bond connecting atoms C4 and H16 Dist= 3.36D+00. Add virtual bond connecting atoms H17 and C5 Dist= 3.36D+00. Add virtual bond connecting atoms H18 and C2 Dist= 3.40D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,6) 1.3948 estimate D2E/DX2 ! ! R3 R(1,7) 1.0996 estimate D2E/DX2 ! ! R4 R(2,14) 1.76 estimate D2E/DX2 ! ! R5 R(2,15) 1.07 estimate D2E/DX2 ! ! R6 R(2,18) 1.7979 estimate D2E/DX2 ! ! R7 R(3,4) 1.3954 estimate D2E/DX2 ! ! R8 R(3,11) 1.47 estimate D2E/DX2 ! ! R9 R(3,15) 1.7989 estimate D2E/DX2 ! ! R10 R(3,18) 1.07 estimate D2E/DX2 ! ! R11 R(4,8) 1.07 estimate D2E/DX2 ! ! R12 R(4,16) 1.7795 estimate D2E/DX2 ! ! R13 R(4,17) 1.07 estimate D2E/DX2 ! ! R14 R(5,6) 1.3951 estimate D2E/DX2 ! ! R15 R(5,9) 1.07 estimate D2E/DX2 ! ! R16 R(5,16) 1.07 estimate D2E/DX2 ! ! R17 R(5,17) 1.7788 estimate D2E/DX2 ! ! R18 R(6,10) 1.0996 estimate D2E/DX2 ! ! R19 R(11,12) 1.0 estimate D2E/DX2 ! ! R20 R(11,13) 1.0 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.9972 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,14) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,15) 120.0 estimate D2E/DX2 ! ! A6 A(1,2,18) 88.4949 estimate D2E/DX2 ! ! A7 A(14,2,15) 120.0 estimate D2E/DX2 ! ! A8 A(14,2,18) 98.3728 estimate D2E/DX2 ! ! A9 A(15,2,18) 83.1456 estimate D2E/DX2 ! ! A10 A(4,3,11) 119.993 estimate D2E/DX2 ! ! A11 A(4,3,15) 98.388 estimate D2E/DX2 ! ! A12 A(4,3,18) 120.0035 estimate D2E/DX2 ! ! A13 A(11,3,15) 88.5286 estimate D2E/DX2 ! ! A14 A(11,3,18) 120.0035 estimate D2E/DX2 ! ! A15 A(15,3,18) 83.0972 estimate D2E/DX2 ! ! A16 A(3,4,8) 120.0 estimate D2E/DX2 ! ! A17 A(3,4,16) 91.9994 estimate D2E/DX2 ! ! A18 A(3,4,17) 120.0 estimate D2E/DX2 ! ! A19 A(8,4,16) 91.7518 estimate D2E/DX2 ! ! A20 A(8,4,17) 120.0 estimate D2E/DX2 ! ! A21 A(16,4,17) 86.2468 estimate D2E/DX2 ! ! A22 A(6,5,9) 120.0 estimate D2E/DX2 ! ! A23 A(6,5,16) 120.0 estimate D2E/DX2 ! ! A24 A(6,5,17) 91.7153 estimate D2E/DX2 ! ! A25 A(9,5,16) 120.0 estimate D2E/DX2 ! ! A26 A(9,5,17) 92.0 estimate D2E/DX2 ! ! A27 A(16,5,17) 86.2827 estimate D2E/DX2 ! ! A28 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A29 A(1,6,10) 120.008 estimate D2E/DX2 ! ! A30 A(5,6,10) 119.992 estimate D2E/DX2 ! ! A31 A(3,11,12) 109.4712 estimate D2E/DX2 ! ! A32 A(3,11,13) 109.4712 estimate D2E/DX2 ! ! A33 A(12,11,13) 109.4713 estimate D2E/DX2 ! ! A34 A(2,15,3) 96.8507 estimate D2E/DX2 ! ! A35 A(4,16,5) 93.7158 estimate D2E/DX2 ! ! A36 A(4,17,5) 93.7546 estimate D2E/DX2 ! ! A37 A(2,18,3) 96.9065 estimate D2E/DX2 ! ! D1 D(6,1,2,14) 179.9532 estimate D2E/DX2 ! ! D2 D(6,1,2,15) -0.0468 estimate D2E/DX2 ! ! D3 D(6,1,2,18) 81.1509 estimate D2E/DX2 ! ! D4 D(7,1,2,14) -0.052 estimate D2E/DX2 ! ! D5 D(7,1,2,15) 179.948 estimate D2E/DX2 ! ! D6 D(7,1,2,18) -98.8544 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0149 estimate D2E/DX2 ! ! D8 D(2,1,6,10) 179.9892 estimate D2E/DX2 ! ! D9 D(7,1,6,5) -179.9798 estimate D2E/DX2 ! ! D10 D(7,1,6,10) -0.0055 estimate D2E/DX2 ! ! D11 D(1,2,15,3) 84.2665 estimate D2E/DX2 ! ! D12 D(14,2,15,3) -95.7335 estimate D2E/DX2 ! ! D13 D(18,2,15,3) 0.0027 estimate D2E/DX2 ! ! D14 D(1,2,18,3) -120.4643 estimate D2E/DX2 ! ! D15 D(14,2,18,3) 119.4236 estimate D2E/DX2 ! ! D16 D(15,2,18,3) -0.0046 estimate D2E/DX2 ! ! D17 D(11,3,4,8) -0.0151 estimate D2E/DX2 ! ! D18 D(11,3,4,16) 93.165 estimate D2E/DX2 ! ! D19 D(11,3,4,17) 179.9849 estimate D2E/DX2 ! ! D20 D(15,3,4,8) -93.176 estimate D2E/DX2 ! ! D21 D(15,3,4,16) 0.0042 estimate D2E/DX2 ! ! D22 D(15,3,4,17) 86.824 estimate D2E/DX2 ! ! D23 D(18,3,4,8) 179.9849 estimate D2E/DX2 ! ! D24 D(18,3,4,16) -86.835 estimate D2E/DX2 ! ! D25 D(18,3,4,17) -0.0151 estimate D2E/DX2 ! ! D26 D(4,3,11,12) 120.0015 estimate D2E/DX2 ! ! D27 D(4,3,11,13) -119.9985 estimate D2E/DX2 ! ! D28 D(15,3,11,12) -141.1594 estimate D2E/DX2 ! ! D29 D(15,3,11,13) -21.1594 estimate D2E/DX2 ! ! D30 D(18,3,11,12) -59.9985 estimate D2E/DX2 ! ! D31 D(18,3,11,13) 60.0015 estimate D2E/DX2 ! ! D32 D(4,3,15,2) -119.4306 estimate D2E/DX2 ! ! D33 D(11,3,15,2) 120.4582 estimate D2E/DX2 ! ! D34 D(18,3,15,2) -0.0046 estimate D2E/DX2 ! ! D35 D(4,3,18,2) 95.7289 estimate D2E/DX2 ! ! D36 D(11,3,18,2) -84.2711 estimate D2E/DX2 ! ! D37 D(15,3,18,2) 0.0027 estimate D2E/DX2 ! ! D38 D(3,4,16,5) 119.9386 estimate D2E/DX2 ! ! D39 D(8,4,16,5) -119.9551 estimate D2E/DX2 ! ! D40 D(17,4,16,5) -0.0012 estimate D2E/DX2 ! ! D41 D(3,4,17,5) -90.1425 estimate D2E/DX2 ! ! D42 D(8,4,17,5) 89.8575 estimate D2E/DX2 ! ! D43 D(16,4,17,5) 0.0007 estimate D2E/DX2 ! ! D44 D(9,5,6,1) 179.975 estimate D2E/DX2 ! ! D45 D(9,5,6,10) 0.0007 estimate D2E/DX2 ! ! D46 D(16,5,6,1) -0.025 estimate D2E/DX2 ! ! D47 D(16,5,6,10) -179.9993 estimate D2E/DX2 ! ! D48 D(17,5,6,1) -86.7226 estimate D2E/DX2 ! ! D49 D(17,5,6,10) 93.3031 estimate D2E/DX2 ! ! D50 D(6,5,16,4) -89.8347 estimate D2E/DX2 ! ! D51 D(9,5,16,4) 90.1653 estimate D2E/DX2 ! ! D52 D(17,5,16,4) 0.0007 estimate D2E/DX2 ! ! D53 D(6,5,17,4) 119.9547 estimate D2E/DX2 ! ! D54 D(9,5,17,4) -119.9411 estimate D2E/DX2 ! ! D55 D(16,5,17,4) -0.0012 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.438596 -0.635173 -0.050757 2 6 0 0.932934 -0.702006 -0.297556 3 6 0 1.788827 0.400606 1.402942 4 6 0 1.168838 1.640100 1.565690 5 6 0 -0.306601 1.776098 0.028557 6 6 0 -1.058256 0.603754 0.112434 7 1 0 -1.031020 -1.559213 0.015010 8 1 0 1.745462 2.539185 1.502051 9 1 0 -0.782025 2.726519 0.153346 10 1 0 -2.139257 0.656620 0.306780 11 7 0 3.234083 0.330258 1.143741 12 1 0 3.678516 -0.190409 1.872703 13 1 0 3.393731 -0.121876 0.266195 14 17 0 1.715082 -2.265318 -0.502254 15 1 0 1.509301 0.197159 -0.362388 16 1 0 0.745303 1.724805 -0.160563 17 1 0 0.116814 1.691446 1.754124 18 1 0 1.212299 -0.498525 1.466811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.854381 2.200000 0.000000 4 C 3.220809 3.002133 1.395427 0.000000 5 C 2.416183 2.789946 2.858624 2.134994 0.000000 6 C 1.394829 2.416183 3.132500 2.854105 1.395138 7 H 1.099610 2.165553 3.703888 4.180860 3.413102 8 H 4.154259 3.795275 2.141313 1.070000 2.639025 9 H 3.385346 3.859946 3.685192 2.642138 1.070000 10 H 2.165365 3.413128 4.086191 3.673634 2.165471 11 N 3.980886 2.904857 1.470000 2.481726 3.983784 12 H 4.565974 3.536944 2.034920 3.121458 4.811360 13 H 3.879518 2.590345 2.034920 3.121441 4.165482 14 Cl 2.738531 1.760000 3.277555 4.452759 4.549946 15 H 2.141073 1.070000 1.798865 2.432176 2.437907 16 H 2.642569 2.437906 2.299346 1.779469 1.070000 17 H 2.996536 3.256387 2.141313 1.070000 1.778772 18 H 2.246584 1.797899 1.070000 2.141350 3.090233 6 7 8 9 10 6 C 0.000000 7 H 2.165331 0.000000 8 H 3.679370 5.168851 0.000000 9 H 2.141053 4.295187 2.870939 0.000000 10 H 1.099604 2.494641 4.479260 2.479940 0.000000 11 N 4.422959 4.799504 2.687701 4.780384 5.447917 12 H 5.115295 5.244462 3.365229 5.600096 6.084082 13 H 4.513354 4.659126 3.365320 5.055989 5.587634 14 Cl 4.037427 2.882226 5.205902 5.619946 4.903895 15 H 2.642560 3.111351 3.002831 3.451640 3.737762 16 H 2.141053 3.737770 2.104238 1.853294 3.111289 17 H 2.293252 3.861195 1.853294 2.107552 2.873243 18 H 2.864397 2.874938 3.084346 4.012907 3.730008 11 12 13 14 15 11 N 0.000000 12 H 1.000000 0.000000 13 H 1.000000 1.632993 0.000000 14 Cl 3.428364 3.714935 2.828908 0.000000 15 H 2.293690 3.138683 2.011958 2.475015 0.000000 16 H 3.136877 4.050426 3.256766 4.120474 1.719922 17 H 3.455831 4.030032 4.029920 4.827182 2.941350 18 H 2.208815 2.518315 2.518330 2.692874 1.979433 16 17 18 16 H 0.000000 17 H 2.015475 0.000000 18 H 2.794571 2.465483 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 0.166979 -1.560137 -0.316462 2 6 0 -0.574648 -0.542294 0.283917 3 6 0 0.390695 1.280715 -0.480771 4 6 0 1.774491 1.230821 -0.308036 5 6 0 2.192134 -0.641724 0.628633 6 6 0 1.550246 -1.609742 -0.144239 7 1 0 -0.339053 -2.323257 -0.925332 8 1 0 2.266851 1.973654 0.284147 9 1 0 3.253215 -0.680007 0.761077 10 1 0 2.134896 -2.411994 -0.617214 11 7 0 -0.390523 2.353681 0.151166 12 1 0 -0.863175 2.881745 -0.554347 13 1 0 -1.062480 1.953930 0.774602 14 17 0 -2.319909 -0.478956 0.065620 15 1 0 -0.082391 0.199821 0.877084 16 1 0 1.623348 0.138980 1.088942 17 1 0 2.343212 0.449730 -0.767768 18 1 0 -0.101692 0.538050 -1.073142 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1197947 1.3704337 0.8849205 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 230.1626819142 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) = 0.177449013268 A.U. after 20 cycles NFock= 19 Conv=0.41D-08 -V/T= 1.0065 ********************************************************************** 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 -- -1.17496 -1.09758 -0.99947 -0.95938 -0.91947 Alpha occ. eigenvalues -- -0.81852 -0.76268 -0.67562 -0.64563 -0.63205 Alpha occ. eigenvalues -- -0.62243 -0.57423 -0.54047 -0.53370 -0.50562 Alpha occ. eigenvalues -- -0.48761 -0.47915 -0.46205 -0.41947 -0.41169 Alpha occ. eigenvalues -- -0.36377 -0.34972 -0.32761 Alpha virt. eigenvalues -- -0.02270 0.01211 0.02369 0.05855 0.11734 Alpha virt. eigenvalues -- 0.15493 0.16288 0.17768 0.18144 0.18647 Alpha virt. eigenvalues -- 0.19894 0.20276 0.20679 0.21401 0.21563 Alpha virt. eigenvalues -- 0.21994 0.22562 0.23529 0.25238 3.23986 Alpha virt. eigenvalues -- 3.24181 3.24221 3.25514 3.25538 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153350 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.148663 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.074711 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.336258 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.271623 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.187066 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 Cl 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 0.834491 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.831602 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849457 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.843173 0.000000 0.000000 11 N 0.000000 0.000000 0.000000 0.000000 5.514315 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.779259 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 Cl 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 H 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 0.783012 0.000000 0.000000 0.000000 0.000000 0.000000 14 Cl 0.000000 7.107666 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.801102 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.819150 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.820159 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844944 Mulliken charges: 1 1 C -0.153350 2 C -0.148663 3 C -0.074711 4 C -0.336258 5 C -0.271623 6 C -0.187066 7 H 0.165509 8 H 0.168398 9 H 0.150543 10 H 0.156827 11 N -0.514315 12 H 0.220741 13 H 0.216988 14 Cl -0.107666 15 H 0.198898 16 H 0.180850 17 H 0.179841 18 H 0.155056 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012159 2 C 0.050236 3 C 0.080345 4 C 0.011981 5 C 0.059770 6 C -0.030239 11 N -0.076587 14 Cl -0.107666 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9629 Y= -0.9139 Z= -0.7195 Tot= 1.5100 N-N= 2.301626819142D+02 E-N=-4.032025098918D+02 KE=-2.724219802838D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.045863737 -0.046501245 -0.022155240 2 6 -0.061390467 -0.039153680 -0.027210095 3 6 0.010015959 0.060384944 0.048534692 4 6 0.053729102 -0.049890678 0.027413958 5 6 -0.060030430 -0.032050057 -0.024546193 6 6 -0.005011297 0.061133582 -0.007514597 7 1 0.002077224 0.003357677 -0.000253934 8 1 0.001561839 0.006622844 0.003208871 9 1 0.000758871 0.006682970 -0.002798068 10 1 0.005286690 -0.001142142 -0.000903622 11 7 -0.013804158 0.015704908 0.009727195 12 1 0.006126953 -0.005672957 0.005442939 13 1 0.007312878 -0.006469773 -0.007330523 14 17 -0.008839857 0.019699466 0.000833129 15 1 0.010014683 0.000689263 -0.040819408 16 1 0.003890926 0.013544699 -0.039237499 17 1 -0.000677618 0.005821624 0.039042080 18 1 0.003114965 -0.012761446 0.038566315 ------------------------------------------------------------------- Cartesian Forces: Max 0.061390467 RMS 0.027286925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048573852 RMS 0.012476201 Search for a local minimum. Step number 1 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00766 0.01313 0.02004 0.02154 0.02155 Eigenvalues --- 0.02472 0.02918 0.03296 0.03804 0.04104 Eigenvalues --- 0.04248 0.04296 0.04775 0.06083 0.06251 Eigenvalues --- 0.06468 0.07045 0.08277 0.08687 0.08991 Eigenvalues --- 0.10708 0.11827 0.12125 0.12408 0.13769 Eigenvalues --- 0.14885 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16537 0.19914 0.29539 0.31329 0.32607 Eigenvalues --- 0.33725 0.33726 0.35535 0.35740 0.36438 Eigenvalues --- 0.37230 0.37230 0.41556 0.43543 0.46414 Eigenvalues --- 0.46459 0.47688 0.47688 RFO step: Lambda=-8.08135682D-02 EMin= 7.65814509D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.453 Iteration 1 RMS(Cart)= 0.03594811 RMS(Int)= 0.00049343 Iteration 2 RMS(Cart)= 0.00064297 RMS(Int)= 0.00011814 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00011814 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 -0.03444 0.00000 -0.02824 -0.02816 2.60831 R2 2.63584 0.04300 0.00000 0.03694 0.03708 2.67292 R3 2.07796 -0.00396 0.00000 -0.00428 -0.00428 2.07368 R4 3.32592 -0.02152 0.00000 -0.02590 -0.02590 3.30002 R5 2.02201 0.02317 0.00000 0.02226 0.02220 2.04421 R6 3.39754 0.04857 0.00000 0.14875 0.14878 3.54632 R7 2.63697 -0.03388 0.00000 -0.02943 -0.02957 2.60741 R8 2.77790 -0.00191 0.00000 -0.00197 -0.00197 2.77592 R9 3.39936 0.04357 0.00000 0.14178 0.14165 3.54101 R10 2.02201 0.02559 0.00000 0.02537 0.02538 2.04738 R11 2.02201 0.00622 0.00000 0.00621 0.00621 2.02822 R12 3.36271 0.04158 0.00000 0.13356 0.13352 3.49622 R13 2.02201 0.02110 0.00000 0.02046 0.02042 2.04242 R14 2.63643 -0.02678 0.00000 -0.02134 -0.02128 2.61515 R15 2.02201 0.00527 0.00000 0.00527 0.00527 2.02728 R16 2.02201 0.02137 0.00000 0.02153 0.02150 2.04350 R17 3.36139 0.04350 0.00000 0.13524 0.13535 3.49675 R18 2.07795 -0.00541 0.00000 -0.00586 -0.00586 2.07209 R19 1.88973 0.00964 0.00000 0.00783 0.00783 1.89756 R20 1.88973 0.01053 0.00000 0.00854 0.00854 1.89827 A1 2.09437 -0.00085 0.00000 0.00538 0.00540 2.09977 A2 2.09435 0.00049 0.00000 -0.00258 -0.00261 2.09173 A3 2.09447 0.00036 0.00000 -0.00281 -0.00285 2.09162 A4 2.09440 -0.00018 0.00000 -0.00085 -0.00092 2.09347 A5 2.09440 0.00368 0.00000 0.01096 0.01095 2.10534 A6 1.54453 0.01049 0.00000 0.02988 0.02963 1.57416 A7 2.09440 -0.00351 0.00000 -0.01011 -0.01020 2.08419 A8 1.71693 0.00141 0.00000 0.00231 0.00239 1.71932 A9 1.45116 -0.00742 0.00000 -0.01369 -0.01375 1.43742 A10 2.09427 -0.00380 0.00000 -0.00628 -0.00622 2.08805 A11 1.71719 0.00190 0.00000 0.00463 0.00432 1.72152 A12 2.09446 0.00000 0.00000 -0.00366 -0.00378 2.09068 A13 1.54512 0.00605 0.00000 0.01731 0.01755 1.56266 A14 2.09446 0.00380 0.00000 0.00994 0.00995 2.10440 A15 1.45032 -0.00567 0.00000 -0.01119 -0.01118 1.43914 A16 2.09440 0.00322 0.00000 0.00691 0.00696 2.10136 A17 1.60569 0.00926 0.00000 0.02497 0.02459 1.63028 A18 2.09440 0.00029 0.00000 -0.00022 -0.00035 2.09404 A19 1.60137 0.00009 0.00000 0.00076 0.00078 1.60215 A20 2.09440 -0.00351 0.00000 -0.00668 -0.00671 2.08769 A21 1.50529 -0.00697 0.00000 -0.01314 -0.01307 1.49222 A22 2.09440 0.00380 0.00000 0.00640 0.00635 2.10074 A23 2.09440 0.00069 0.00000 0.00439 0.00433 2.09873 A24 1.60073 0.00803 0.00000 0.02313 0.02290 1.62364 A25 2.09440 -0.00448 0.00000 -0.01079 -0.01082 2.08357 A26 1.60570 0.00313 0.00000 0.00638 0.00635 1.61206 A27 1.50592 -0.00797 0.00000 -0.01423 -0.01421 1.49171 A28 2.09440 0.00423 0.00000 0.01402 0.01401 2.10840 A29 2.09453 -0.00303 0.00000 -0.00872 -0.00875 2.08578 A30 2.09426 -0.00120 0.00000 -0.00529 -0.00532 2.08894 A31 1.91063 0.00187 0.00000 0.00370 0.00368 1.91431 A32 1.91063 0.00821 0.00000 0.01562 0.01559 1.92623 A33 1.91063 -0.00475 0.00000 -0.00858 -0.00863 1.90200 A34 1.69036 0.00831 0.00000 0.01486 0.01484 1.70520 A35 1.63565 0.00792 0.00000 0.01394 0.01387 1.64952 A36 1.63633 0.00702 0.00000 0.01343 0.01328 1.64960 A37 1.69134 0.00478 0.00000 0.01003 0.00994 1.70127 D1 3.14078 -0.00037 0.00000 -0.00084 -0.00093 3.13985 D2 -0.00082 -0.00520 0.00000 -0.02121 -0.02137 -0.02218 D3 1.41635 -0.00807 0.00000 -0.02079 -0.02089 1.39546 D4 -0.00091 0.00362 0.00000 0.01137 0.01134 0.01043 D5 3.14068 -0.00122 0.00000 -0.00899 -0.00910 3.13159 D6 -1.72534 -0.00409 0.00000 -0.00857 -0.00862 -1.73395 D7 0.00026 0.00121 0.00000 0.00318 0.00312 0.00337 D8 3.14140 0.00512 0.00000 0.01529 0.01527 -3.12651 D9 -3.14124 -0.00277 0.00000 -0.00903 -0.00915 3.13279 D10 -0.00010 0.00113 0.00000 0.00307 0.00300 0.00291 D11 1.47073 0.00490 0.00000 0.01489 0.01481 1.48554 D12 -1.67086 0.00006 0.00000 -0.00547 -0.00552 -1.67639 D13 0.00005 -0.00230 0.00000 -0.00995 -0.00974 -0.00969 D14 -2.10250 0.00101 0.00000 0.00887 0.00912 -2.09337 D15 2.08434 -0.00051 0.00000 0.00498 0.00499 2.08933 D16 -0.00008 0.00387 0.00000 0.01673 0.01684 0.01676 D17 -0.00026 0.00101 0.00000 0.00396 0.00391 0.00365 D18 1.62604 0.00670 0.00000 0.01979 0.01982 1.64585 D19 3.14133 0.00398 0.00000 0.01901 0.01887 -3.12299 D20 -1.62623 -0.00649 0.00000 -0.01786 -0.01794 -1.64417 D21 0.00007 -0.00081 0.00000 -0.00203 -0.00203 -0.00196 D22 1.51537 -0.00352 0.00000 -0.00281 -0.00298 1.51239 D23 3.14133 -0.00100 0.00000 -0.00709 -0.00699 3.13434 D24 -1.51556 0.00469 0.00000 0.00874 0.00892 -1.50664 D25 -0.00026 0.00197 0.00000 0.00796 0.00797 0.00771 D26 2.09442 -0.00311 0.00000 -0.01161 -0.01149 2.08293 D27 -2.09437 -0.00276 0.00000 -0.01030 -0.01015 -2.10452 D28 -2.46370 0.00235 0.00000 0.00339 0.00317 -2.46053 D29 -0.36930 0.00271 0.00000 0.00470 0.00451 -0.36479 D30 -1.04717 -0.00111 0.00000 -0.00057 -0.00050 -1.04768 D31 1.04722 -0.00075 0.00000 0.00075 0.00084 1.04806 D32 -2.08446 0.00455 0.00000 0.02181 0.02209 -2.06237 D33 2.10239 0.00734 0.00000 0.02522 0.02524 2.12763 D34 -0.00008 0.00386 0.00000 0.01672 0.01687 0.01679 D35 1.67078 -0.00332 0.00000 -0.01072 -0.01078 1.66000 D36 -1.47081 -0.00533 0.00000 -0.02177 -0.02178 -1.49259 D37 0.00005 -0.00230 0.00000 -0.00995 -0.00972 -0.00967 D38 2.09332 -0.00474 0.00000 -0.01639 -0.01672 2.07660 D39 -2.09361 -0.00099 0.00000 -0.00804 -0.00812 -2.10173 D40 -0.00002 -0.00449 0.00000 -0.01475 -0.01482 -0.01484 D41 -1.57328 -0.00396 0.00000 -0.01244 -0.01227 -1.58555 D42 1.56831 -0.00099 0.00000 0.00262 0.00258 1.57089 D43 0.00001 0.00270 0.00000 0.00887 0.00866 0.00867 D44 3.14116 0.00178 0.00000 0.00490 0.00489 -3.13713 D45 0.00001 -0.00212 0.00000 -0.00720 -0.00728 -0.00727 D46 -0.00044 0.00573 0.00000 0.02299 0.02306 0.02262 D47 -3.14158 0.00182 0.00000 0.01089 0.01088 -3.13070 D48 -1.51359 0.01030 0.00000 0.02610 0.02620 -1.48740 D49 1.62845 0.00640 0.00000 0.01400 0.01402 1.64247 D50 -1.56791 -0.00194 0.00000 -0.00937 -0.00934 -1.57725 D51 1.57368 0.00201 0.00000 0.00872 0.00865 1.58233 D52 0.00001 0.00270 0.00000 0.00887 0.00866 0.00867 D53 2.09360 -0.00425 0.00000 -0.01165 -0.01192 2.08168 D54 -2.09337 0.00020 0.00000 -0.00355 -0.00354 -2.09691 D55 -0.00002 -0.00449 0.00000 -0.01475 -0.01482 -0.01484 Item Value Threshold Converged? Maximum Force 0.048574 0.000450 NO RMS Force 0.012476 0.000300 NO Maximum Displacement 0.109649 0.001800 NO RMS Displacement 0.036345 0.001200 NO Predicted change in Energy=-3.229778D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.459104 -0.650397 -0.082916 2 6 0 0.898300 -0.730201 -0.319994 3 6 0 1.823251 0.412599 1.430177 4 6 0 1.210307 1.638796 1.586811 5 6 0 -0.345083 1.778138 0.015714 6 6 0 -1.081185 0.608460 0.087279 7 1 0 -1.056508 -1.568346 -0.014790 8 1 0 1.781629 2.544597 1.515691 9 1 0 -0.823412 2.728959 0.149936 10 1 0 -2.157899 0.655898 0.289155 11 7 0 3.267498 0.350503 1.169171 12 1 0 3.722819 -0.157358 1.906099 13 1 0 3.445249 -0.112123 0.295418 14 17 0 1.657058 -2.289479 -0.526098 15 1 0 1.497670 0.166872 -0.398709 16 1 0 0.715387 1.742498 -0.192867 17 1 0 0.151225 1.690365 1.796149 18 1 0 1.238233 -0.495751 1.510640 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380260 0.000000 3 C 2.937440 2.285744 0.000000 4 C 3.288666 3.057024 1.379781 0.000000 5 C 2.433211 2.819657 2.926957 2.215175 0.000000 6 C 1.414451 2.424096 3.205852 2.925939 1.383877 7 H 1.097343 2.148700 3.782206 4.241383 3.421405 8 H 4.217158 3.856723 2.134119 1.073286 2.712987 9 H 3.406903 3.892417 3.742909 2.718285 1.072788 10 H 2.175029 3.410672 4.148576 3.740963 2.149534 11 N 4.056733 2.999772 1.468955 2.462957 4.052079 12 H 4.657010 3.641641 2.039537 3.104969 4.885440 13 H 3.959400 2.692156 2.047899 3.119036 4.244755 14 Cl 2.713142 1.746294 3.340038 4.482780 4.565922 15 H 2.143972 1.081749 1.873822 2.488258 2.482672 16 H 2.667858 2.482712 2.372818 1.850122 1.081375 17 H 3.063095 3.300806 2.135953 1.080803 1.850398 18 H 2.333300 1.876631 1.083429 2.136088 3.148375 6 7 8 9 10 6 C 0.000000 7 H 2.179337 0.000000 8 H 3.739611 5.226251 0.000000 9 H 2.137028 4.306773 2.947120 0.000000 10 H 1.096503 2.500541 4.537781 2.469375 0.000000 11 N 4.488661 4.876554 2.672439 4.840603 5.504782 12 H 5.193557 5.340662 3.349806 5.664199 6.152945 13 H 4.588155 4.741586 3.363758 5.129755 5.655543 14 Cl 4.033888 2.853929 5.249068 5.638659 4.888127 15 H 2.661141 3.111623 3.065802 3.500388 3.751731 16 H 2.142940 3.759389 2.167812 1.859710 3.109472 17 H 2.368457 3.918841 1.861878 2.176835 2.945030 18 H 2.936824 2.956896 3.088531 4.062099 3.788408 11 12 13 14 15 11 N 0.000000 12 H 1.004143 0.000000 13 H 1.004522 1.635049 0.000000 14 Cl 3.526607 3.837824 2.934858 0.000000 15 H 2.371553 3.220024 2.086317 2.464811 0.000000 16 H 3.210306 4.130346 3.336194 4.153869 1.771139 17 H 3.449564 4.022742 4.043730 4.847630 2.991880 18 H 2.225009 2.538516 2.548501 2.746120 2.037644 16 17 18 16 H 0.000000 17 H 2.068134 0.000000 18 H 2.860955 2.458089 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 0.090132 -1.583128 -0.313755 2 6 0 -0.610577 -0.552192 0.278949 3 6 0 0.445838 1.328054 -0.478208 4 6 0 1.810698 1.219537 -0.307397 5 6 0 2.180952 -0.758521 0.618451 6 6 0 1.490741 -1.684275 -0.144244 7 1 0 -0.440172 -2.321208 -0.928717 8 1 0 2.340618 1.930636 0.297142 9 1 0 3.243857 -0.839646 0.738975 10 1 0 2.036309 -2.500421 -0.632692 11 7 0 -0.282102 2.427521 0.169175 12 1 0 -0.725634 2.996820 -0.529023 13 1 0 -0.984267 2.064633 0.789128 14 17 0 -2.339276 -0.434883 0.061281 15 1 0 -0.101990 0.177028 0.895194 16 1 0 1.650750 0.044145 1.112399 17 1 0 2.354372 0.422874 -0.795128 18 1 0 -0.078141 0.608666 -1.096065 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0162960 1.3650173 0.8641827 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 228.4836683530 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\1st optimise to minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999849 -0.004041 -0.000520 0.016917 Ang= -1.99 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) = 0.145146660926 A.U. after 15 cycles NFock= 14 Conv=0.38D-08 -V/T= 1.0053 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 0.036529830 -0.032880526 -0.015705501 2 6 -0.049716905 -0.026524831 -0.023158410 3 6 0.006946592 0.047799097 0.038868732 4 6 0.042390621 -0.041307346 0.024572097 5 6 -0.048815192 -0.030626101 -0.023195448 6 6 0.000706208 0.049967153 -0.004968936 7 1 0.000134286 0.003259145 -0.000125939 8 1 -0.000119510 0.005328039 0.002412621 9 1 0.001840985 0.005002299 -0.001970917 10 1 0.003537140 -0.002163718 -0.000823415 11 7 -0.012995732 0.011465781 0.006906295 12 1 0.004513687 -0.004337653 0.004080412 13 1 0.004138826 -0.005504804 -0.004973860 14 17 -0.004751975 0.014350773 0.000692341 15 1 0.006692788 -0.003579416 -0.030415717 16 1 -0.001761424 0.011590512 -0.028635080 17 1 0.004293225 0.005289938 0.028620080 18 1 0.006436549 -0.007128342 0.027820645 ------------------------------------------------------------------- Cartesian Forces: Max 0.049967153 RMS 0.021592832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037603618 RMS 0.009559167 Search for a local minimum. Step number 2 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.23D-02 DEPred=-3.23D-02 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.14D-01 DXNew= 5.0454D-01 9.4291D-01 Trust test= 1.00D+00 RLast= 3.14D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.06104852 RMS(Int)= 0.01479978 Iteration 2 RMS(Cart)= 0.01439871 RMS(Int)= 0.00068004 Iteration 3 RMS(Cart)= 0.00009374 RMS(Int)= 0.00067676 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00067676 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60831 -0.02728 -0.05631 0.00000 -0.05589 2.55242 R2 2.67292 0.02980 0.07416 0.00000 0.07486 2.74779 R3 2.07368 -0.00281 -0.00857 0.00000 -0.00857 2.06511 R4 3.30002 -0.01496 -0.05180 0.00000 -0.05180 3.24821 R5 2.04421 0.01421 0.04440 0.00000 0.04412 2.08833 R6 3.54632 0.03760 0.29756 0.00000 0.29775 3.84407 R7 2.60741 -0.02844 -0.05914 0.00000 -0.05983 2.54758 R8 2.77592 -0.00541 -0.00395 0.00000 -0.00395 2.77197 R9 3.54101 0.03380 0.28330 0.00000 0.28252 3.82353 R10 2.04738 0.01558 0.05076 0.00000 0.05086 2.09824 R11 2.02822 0.00427 0.01242 0.00000 0.01242 2.04064 R12 3.49622 0.03345 0.26703 0.00000 0.26674 3.76296 R13 2.04242 0.01258 0.04083 0.00000 0.04062 2.08305 R14 2.61515 -0.02587 -0.04256 0.00000 -0.04225 2.57290 R15 2.02728 0.00337 0.01054 0.00000 0.01054 2.03781 R16 2.04350 0.01314 0.04299 0.00000 0.04282 2.08632 R17 3.49675 0.03497 0.27071 0.00000 0.27137 3.76812 R18 2.07209 -0.00372 -0.01172 0.00000 -0.01172 2.06037 R19 1.89756 0.00724 0.01566 0.00000 0.01566 1.91321 R20 1.89827 0.00759 0.01709 0.00000 0.01709 1.91536 A1 2.09977 -0.00023 0.01080 0.00000 0.01072 2.11049 A2 2.09173 0.00182 -0.00523 0.00000 -0.00536 2.08637 A3 2.09162 -0.00162 -0.00570 0.00000 -0.00588 2.08574 A4 2.09347 0.00165 -0.00185 0.00000 -0.00229 2.09118 A5 2.10534 0.00242 0.02190 0.00000 0.02179 2.12713 A6 1.57416 0.00748 0.05927 0.00000 0.05782 1.63198 A7 2.08419 -0.00412 -0.02041 0.00000 -0.02092 2.06328 A8 1.71932 0.00068 0.00478 0.00000 0.00524 1.72456 A9 1.43742 -0.00595 -0.02750 0.00000 -0.02783 1.40959 A10 2.08805 -0.00106 -0.01244 0.00000 -0.01207 2.07598 A11 1.72152 0.00171 0.00865 0.00000 0.00680 1.72832 A12 2.09068 0.00038 -0.00756 0.00000 -0.00822 2.08245 A13 1.56266 0.00364 0.03509 0.00000 0.03642 1.59908 A14 2.10440 0.00067 0.01989 0.00000 0.01989 2.12430 A15 1.43914 -0.00452 -0.02237 0.00000 -0.02233 1.41681 A16 2.10136 0.00341 0.01393 0.00000 0.01418 2.11554 A17 1.63028 0.00672 0.04918 0.00000 0.04693 1.67721 A18 2.09404 0.00019 -0.00070 0.00000 -0.00136 2.09268 A19 1.60215 0.00025 0.00157 0.00000 0.00164 1.60379 A20 2.08769 -0.00361 -0.01342 0.00000 -0.01355 2.07413 A21 1.49222 -0.00610 -0.02614 0.00000 -0.02570 1.46652 A22 2.10074 0.00357 0.01270 0.00000 0.01235 2.11310 A23 2.09873 0.00077 0.00866 0.00000 0.00834 2.10707 A24 1.62364 0.00606 0.04581 0.00000 0.04442 1.66806 A25 2.08357 -0.00436 -0.02164 0.00000 -0.02181 2.06176 A26 1.61206 0.00226 0.01271 0.00000 0.01250 1.62456 A27 1.49171 -0.00694 -0.02841 0.00000 -0.02824 1.46347 A28 2.10840 0.00335 0.02802 0.00000 0.02782 2.13622 A29 2.08578 -0.00380 -0.01750 0.00000 -0.01758 2.06820 A30 2.08894 0.00042 -0.01063 0.00000 -0.01073 2.07820 A31 1.91431 0.00139 0.00735 0.00000 0.00721 1.92152 A32 1.92623 0.00362 0.03119 0.00000 0.03105 1.95727 A33 1.90200 -0.00302 -0.01726 0.00000 -0.01753 1.88448 A34 1.70520 0.00644 0.02967 0.00000 0.02956 1.73476 A35 1.64952 0.00678 0.02774 0.00000 0.02732 1.67684 A36 1.64960 0.00619 0.02655 0.00000 0.02564 1.67524 A37 1.70127 0.00396 0.01987 0.00000 0.01934 1.72062 D1 3.13985 -0.00052 -0.00186 0.00000 -0.00242 3.13743 D2 -0.02218 -0.00319 -0.04274 0.00000 -0.04370 -0.06588 D3 1.39546 -0.00586 -0.04178 0.00000 -0.04241 1.35306 D4 0.01043 0.00224 0.02268 0.00000 0.02246 0.03289 D5 3.13159 -0.00043 -0.01820 0.00000 -0.01882 3.11276 D6 -1.73395 -0.00310 -0.01724 0.00000 -0.01753 -1.75149 D7 0.00337 0.00098 0.00623 0.00000 0.00582 0.00919 D8 -3.12651 0.00363 0.03054 0.00000 0.03046 -3.09605 D9 3.13279 -0.00176 -0.01831 0.00000 -0.01904 3.11375 D10 0.00291 0.00089 0.00600 0.00000 0.00560 0.00851 D11 1.48554 0.00277 0.02962 0.00000 0.02903 1.51456 D12 -1.67639 0.00017 -0.01104 0.00000 -0.01141 -1.68780 D13 -0.00969 -0.00201 -0.01949 0.00000 -0.01835 -0.02805 D14 -2.09337 0.00175 0.01825 0.00000 0.01963 -2.07375 D15 2.08933 -0.00131 0.00999 0.00000 0.00996 2.09928 D16 0.01676 0.00349 0.03368 0.00000 0.03425 0.05101 D17 0.00365 0.00054 0.00782 0.00000 0.00752 0.01117 D18 1.64585 0.00516 0.03964 0.00000 0.03980 1.68565 D19 -3.12299 0.00198 0.03774 0.00000 0.03689 -3.08609 D20 -1.64417 -0.00450 -0.03588 0.00000 -0.03633 -1.68049 D21 -0.00196 0.00012 -0.00406 0.00000 -0.00405 -0.00601 D22 1.51239 -0.00306 -0.00595 0.00000 -0.00696 1.50543 D23 3.13434 -0.00027 -0.01398 0.00000 -0.01340 3.12094 D24 -1.50664 0.00435 0.01784 0.00000 0.01888 -1.48776 D25 0.00771 0.00117 0.01594 0.00000 0.01597 0.02368 D26 2.08293 -0.00179 -0.02298 0.00000 -0.02227 2.06066 D27 -2.10452 -0.00237 -0.02030 0.00000 -0.01944 -2.12396 D28 -2.46053 0.00219 0.00634 0.00000 0.00504 -2.45549 D29 -0.36479 0.00161 0.00902 0.00000 0.00786 -0.35693 D30 -1.04768 -0.00097 -0.00101 0.00000 -0.00064 -1.04832 D31 1.04806 -0.00155 0.00167 0.00000 0.00219 1.05025 D32 -2.06237 0.00370 0.04417 0.00000 0.04563 -2.01674 D33 2.12763 0.00402 0.05048 0.00000 0.05049 2.17813 D34 0.01679 0.00352 0.03374 0.00000 0.03455 0.05134 D35 1.66000 -0.00258 -0.02156 0.00000 -0.02198 1.63802 D36 -1.49259 -0.00341 -0.04357 0.00000 -0.04371 -1.53630 D37 -0.00967 -0.00199 -0.01944 0.00000 -0.01815 -0.02782 D38 2.07660 -0.00413 -0.03345 0.00000 -0.03522 2.04138 D39 -2.10173 -0.00020 -0.01623 0.00000 -0.01662 -2.11835 D40 -0.01484 -0.00379 -0.02964 0.00000 -0.03001 -0.04485 D41 -1.58555 -0.00206 -0.02453 0.00000 -0.02347 -1.60902 D42 1.57089 -0.00070 0.00516 0.00000 0.00497 1.57586 D43 0.00867 0.00218 0.01732 0.00000 0.01615 0.02482 D44 -3.13713 0.00135 0.00979 0.00000 0.00978 -3.12736 D45 -0.00727 -0.00134 -0.01457 0.00000 -0.01505 -0.02232 D46 0.02262 0.00343 0.04611 0.00000 0.04649 0.06911 D47 -3.13070 0.00074 0.02176 0.00000 0.02166 -3.10904 D48 -1.48740 0.00792 0.05239 0.00000 0.05297 -1.43443 D49 1.64247 0.00524 0.02804 0.00000 0.02814 1.67061 D50 -1.57725 -0.00076 -0.01867 0.00000 -0.01836 -1.59561 D51 1.58233 0.00122 0.01730 0.00000 0.01695 1.59928 D52 0.00867 0.00218 0.01731 0.00000 0.01613 0.02480 D53 2.08168 -0.00349 -0.02384 0.00000 -0.02535 2.05633 D54 -2.09691 0.00077 -0.00708 0.00000 -0.00696 -2.10386 D55 -0.01484 -0.00378 -0.02964 0.00000 -0.02996 -0.04480 Item Value Threshold Converged? Maximum Force 0.037604 0.000450 NO RMS Force 0.009559 0.000300 NO Maximum Displacement 0.224520 0.001800 NO RMS Displacement 0.073767 0.001200 NO Predicted change in Energy=-3.937526D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.502995 -0.681184 -0.147873 2 6 0 0.826293 -0.786481 -0.362948 3 6 0 1.895184 0.436864 1.482574 4 6 0 1.295612 1.635652 1.626972 5 6 0 -0.423377 1.781240 -0.008054 6 6 0 -1.129526 0.618000 0.036214 7 1 0 -1.110710 -1.586659 -0.076947 8 1 0 1.855655 2.555128 1.543237 9 1 0 -0.907818 2.732537 0.144327 10 1 0 -2.197999 0.654666 0.250166 11 7 0 3.337817 0.391558 1.220936 12 1 0 3.812842 -0.091072 1.973553 13 1 0 3.554185 -0.089276 0.355317 14 17 0 1.538247 -2.337123 -0.570755 15 1 0 1.472792 0.103610 -0.467906 16 1 0 0.653269 1.778601 -0.252424 17 1 0 0.223028 1.687181 1.875921 18 1 0 1.292934 -0.489211 1.594554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.350685 0.000000 3 C 3.107998 2.458669 0.000000 4 C 3.428234 3.169664 1.348121 0.000000 5 C 2.467676 2.877641 3.066765 2.376853 0.000000 6 C 1.454066 2.440722 3.357624 3.073666 1.361519 7 H 1.092810 2.115197 3.944889 4.367724 3.438011 8 H 4.347045 3.982396 2.119502 1.079859 2.863458 9 H 3.450037 3.955750 3.862362 2.873412 1.078363 10 H 2.194532 3.405753 4.280236 3.881140 2.117813 11 N 4.216189 3.194404 1.466866 2.425538 4.193831 12 H 4.845114 3.855166 2.048704 3.072156 5.037646 13 H 4.130891 2.905752 2.073600 3.113460 4.410428 14 Cl 2.662261 1.718881 3.469663 4.546626 4.596251 15 H 2.149897 1.105098 2.023325 2.601356 2.573201 16 H 2.720004 2.573286 2.520483 1.991274 1.104034 17 H 3.198750 3.390496 2.124646 1.102301 1.994003 18 H 2.509634 2.034192 1.110342 2.125111 3.266347 6 7 8 9 10 6 C 0.000000 7 H 2.207641 0.000000 8 H 3.864569 5.345906 0.000000 9 H 2.128875 4.329617 3.102451 0.000000 10 H 1.090300 2.512516 4.660032 2.448126 0.000000 11 N 4.627310 5.038574 2.642294 4.966355 5.626445 12 H 5.355658 5.539196 3.319357 5.796849 6.297333 13 H 4.747549 4.918359 3.359915 5.283617 5.801046 14 Cl 4.027180 2.797145 5.338898 5.674154 4.856362 15 H 2.700147 3.111968 3.193935 3.599081 3.780741 16 H 2.146780 3.803602 2.296329 1.872003 3.105730 17 H 2.521324 4.038636 1.878691 2.317325 3.093629 18 H 3.085879 3.126629 3.096335 4.162466 3.911834 11 12 13 14 15 11 N 0.000000 12 H 1.012429 0.000000 13 H 1.013565 1.638778 0.000000 14 Cl 3.727506 4.085588 3.158232 0.000000 15 H 2.532473 3.387397 2.246575 2.443776 0.000000 16 H 3.361767 4.293432 3.503374 4.221813 1.877137 17 H 3.436503 4.007304 4.069968 4.889892 3.092431 18 H 2.257630 2.579165 2.609390 2.857188 2.153492 16 17 18 16 H 0.000000 17 H 2.173320 0.000000 18 H 2.993906 2.441423 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 -0.124132 -1.618557 -0.304260 2 6 0 -0.705070 -0.542100 0.268541 3 6 0 0.615113 1.395618 -0.471337 4 6 0 1.926257 1.128930 -0.306389 5 6 0 2.106180 -1.063397 0.594033 6 6 0 1.297814 -1.875287 -0.141573 7 1 0 -0.723929 -2.286987 -0.926898 8 1 0 2.549860 1.751920 0.317389 9 1 0 3.160831 -1.266896 0.689775 10 1 0 1.734102 -2.731610 -0.656470 11 7 0 0.038075 2.563952 0.202249 12 1 0 -0.318102 3.219399 -0.482251 13 1 0 -0.724963 2.310866 0.819528 14 17 0 -2.387270 -0.262635 0.052548 15 1 0 -0.141699 0.143975 0.926686 16 1 0 1.688667 -0.206659 1.151323 17 1 0 2.387812 0.286181 -0.846582 18 1 0 0.007512 0.745707 -1.135638 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8344734 1.3493269 0.8227479 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 225.3022119691 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\1st optimise to minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998669 -0.007022 -0.000786 0.051098 Ang= -5.91 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) = 0.103942922891 A.U. after 14 cycles NFock= 13 Conv=0.57D-08 -V/T= 1.0038 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 0.007693378 -0.004319572 -0.003118832 2 6 -0.019277039 -0.002252267 -0.019078958 3 6 0.006472682 0.013166053 0.022675977 4 6 0.014693991 -0.014727225 0.021132863 5 6 -0.022626538 -0.020664967 -0.021476504 6 6 0.007334585 0.020360833 -0.001442292 7 1 -0.003999121 0.003016112 0.000168611 8 1 -0.002856280 0.003065890 0.001322747 9 1 0.003573603 0.002055090 -0.000919876 10 1 -0.000127639 -0.004317860 -0.000588546 11 7 -0.008897193 0.003346772 0.002878754 12 1 0.001326256 -0.001876035 0.001424813 13 1 -0.001073144 -0.002959388 -0.000519540 14 17 0.003863984 0.001057322 -0.000113809 15 1 -0.000081257 -0.010313096 -0.015090647 16 1 -0.011675554 0.008280211 -0.012562041 17 1 0.012568802 0.004833118 0.012892631 18 1 0.013086484 0.002249008 0.012414650 ------------------------------------------------------------------- Cartesian Forces: Max 0.022675977 RMS 0.010449192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021511363 RMS 0.004870918 Search for a local minimum. Step number 3 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.732 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.22102. Iteration 1 RMS(Cart)= 0.07000837 RMS(Int)= 0.02629319 Iteration 2 RMS(Cart)= 0.02523755 RMS(Int)= 0.00114641 Iteration 3 RMS(Cart)= 0.00023127 RMS(Int)= 0.00113517 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00113517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55242 -0.00273 -0.06824 0.00000 -0.06766 2.48477 R2 2.74779 0.00350 0.09141 0.00000 0.09235 2.84014 R3 2.06511 -0.00026 -0.01046 0.00000 -0.01046 2.05465 R4 3.24821 0.00066 -0.06325 0.00000 -0.06325 3.18496 R5 2.08833 -0.00131 0.05387 0.00000 0.05348 2.14181 R6 3.84407 0.02122 0.36356 0.00000 0.36384 4.20791 R7 2.54758 -0.00506 -0.07305 0.00000 -0.07397 2.47361 R8 2.77197 -0.00913 -0.00482 0.00000 -0.00482 2.76715 R9 3.82353 0.01913 0.34496 0.00000 0.34367 4.16720 R10 2.09824 -0.00194 0.06210 0.00000 0.06240 2.16065 R11 2.04064 0.00103 0.01517 0.00000 0.01517 2.05580 R12 3.76296 0.02069 0.32569 0.00000 0.32518 4.08814 R13 2.08305 -0.00238 0.04960 0.00000 0.04935 2.13239 R14 2.57290 -0.01532 -0.05159 0.00000 -0.05115 2.52175 R15 2.03781 0.00008 0.01286 0.00000 0.01286 2.05068 R16 2.08632 -0.00188 0.05228 0.00000 0.05203 2.13836 R17 3.76812 0.02151 0.33135 0.00000 0.33247 4.10059 R18 2.06037 -0.00014 -0.01431 0.00000 -0.01431 2.04606 R19 1.91321 0.00258 0.01912 0.00000 0.01912 1.93233 R20 1.91536 0.00162 0.02087 0.00000 0.02087 1.93623 A1 2.11049 0.00120 0.01309 0.00000 0.01245 2.12294 A2 2.08637 0.00452 -0.00655 0.00000 -0.00652 2.07985 A3 2.08574 -0.00573 -0.00718 0.00000 -0.00732 2.07842 A4 2.09118 0.00526 -0.00280 0.00000 -0.00362 2.08756 A5 2.12713 -0.00017 0.02661 0.00000 0.02639 2.15352 A6 1.63198 0.00317 0.07059 0.00000 0.06802 1.70000 A7 2.06328 -0.00507 -0.02554 0.00000 -0.02634 2.03694 A8 1.72456 -0.00101 0.00640 0.00000 0.00707 1.73163 A9 1.40959 -0.00332 -0.03398 0.00000 -0.03455 1.37504 A10 2.07598 0.00345 -0.01474 0.00000 -0.01415 2.06183 A11 1.72832 0.00054 0.00830 0.00000 0.00509 1.73341 A12 2.08245 0.00044 -0.01004 0.00000 -0.01105 2.07141 A13 1.59908 0.00040 0.04447 0.00000 0.04660 1.64568 A14 2.12430 -0.00387 0.02429 0.00000 0.02421 2.14851 A15 1.41681 -0.00225 -0.02727 0.00000 -0.02726 1.38954 A16 2.11554 0.00360 0.01731 0.00000 0.01752 2.13306 A17 1.67721 0.00272 0.05730 0.00000 0.05344 1.73064 A18 2.09268 0.00043 -0.00166 0.00000 -0.00249 2.09019 A19 1.60379 0.00035 0.00200 0.00000 0.00197 1.60576 A20 2.07413 -0.00400 -0.01655 0.00000 -0.01680 2.05733 A21 1.46652 -0.00428 -0.03138 0.00000 -0.03056 1.43596 A22 2.11310 0.00278 0.01508 0.00000 0.01437 2.12747 A23 2.10707 0.00158 0.01019 0.00000 0.00966 2.11673 A24 1.66806 0.00341 0.05424 0.00000 0.05169 1.71975 A25 2.06176 -0.00434 -0.02663 0.00000 -0.02686 2.03491 A26 1.62456 0.00054 0.01526 0.00000 0.01479 1.63934 A27 1.46347 -0.00475 -0.03448 0.00000 -0.03406 1.42942 A28 2.13622 0.00234 0.03396 0.00000 0.03318 2.16939 A29 2.06820 -0.00569 -0.02147 0.00000 -0.02140 2.04680 A30 2.07820 0.00334 -0.01311 0.00000 -0.01309 2.06511 A31 1.92152 0.00044 0.00880 0.00000 0.00854 1.93006 A32 1.95727 -0.00308 0.03791 0.00000 0.03766 1.99494 A33 1.88448 -0.00003 -0.02140 0.00000 -0.02186 1.86262 A34 1.73476 0.00316 0.03610 0.00000 0.03596 1.77072 A35 1.67684 0.00458 0.03335 0.00000 0.03256 1.70939 A36 1.67524 0.00432 0.03131 0.00000 0.02970 1.70494 A37 1.72062 0.00225 0.02362 0.00000 0.02279 1.74340 D1 3.13743 -0.00045 -0.00295 0.00000 -0.00408 3.13335 D2 -0.06588 -0.00021 -0.05335 0.00000 -0.05510 -0.12098 D3 1.35306 -0.00215 -0.05178 0.00000 -0.05308 1.29998 D4 0.03289 0.00030 0.02742 0.00000 0.02697 0.05986 D5 3.11276 0.00055 -0.02298 0.00000 -0.02405 3.08872 D6 -1.75149 -0.00140 -0.02141 0.00000 -0.02203 -1.77351 D7 0.00919 0.00062 0.00710 0.00000 0.00636 0.01555 D8 -3.09605 0.00107 0.03720 0.00000 0.03711 -3.05893 D9 3.11375 0.00009 -0.02325 0.00000 -0.02465 3.08910 D10 0.00851 0.00053 0.00684 0.00000 0.00610 0.01461 D11 1.51456 0.00017 0.03544 0.00000 0.03412 1.54868 D12 -1.68780 0.00076 -0.01393 0.00000 -0.01482 -1.70262 D13 -0.02805 -0.00155 -0.02241 0.00000 -0.02069 -0.04874 D14 -2.07375 0.00368 0.02397 0.00000 0.02617 -2.04758 D15 2.09928 -0.00224 0.01216 0.00000 0.01186 2.11114 D16 0.05101 0.00312 0.04182 0.00000 0.04261 0.09362 D17 0.01117 0.00007 0.00918 0.00000 0.00861 0.01978 D18 1.68565 0.00279 0.04859 0.00000 0.04885 1.73451 D19 -3.08609 -0.00058 0.04504 0.00000 0.04350 -3.04259 D20 -1.68049 -0.00150 -0.04436 0.00000 -0.04511 -1.72560 D21 -0.00601 0.00123 -0.00494 0.00000 -0.00487 -0.01087 D22 1.50543 -0.00214 -0.00849 0.00000 -0.01022 1.49522 D23 3.12094 0.00075 -0.01636 0.00000 -0.01540 3.10553 D24 -1.48776 0.00347 0.02305 0.00000 0.02484 -1.46292 D25 0.02368 0.00011 0.01950 0.00000 0.01949 0.04316 D26 2.06066 0.00028 -0.02719 0.00000 -0.02598 2.03468 D27 -2.12396 -0.00149 -0.02374 0.00000 -0.02230 -2.14626 D28 -2.45549 0.00161 0.00615 0.00000 0.00393 -2.45156 D29 -0.35693 -0.00016 0.00960 0.00000 0.00761 -0.34932 D30 -1.04832 -0.00051 -0.00078 0.00000 -0.00011 -1.04843 D31 1.05025 -0.00228 0.00267 0.00000 0.00357 1.05382 D32 -2.01674 0.00298 0.05571 0.00000 0.05774 -1.95900 D33 2.17813 -0.00068 0.06165 0.00000 0.06145 2.23958 D34 0.05134 0.00316 0.04219 0.00000 0.04342 0.09476 D35 1.63802 -0.00219 -0.02684 0.00000 -0.02769 1.61033 D36 -1.53630 -0.00135 -0.05337 0.00000 -0.05374 -1.59005 D37 -0.02782 -0.00154 -0.02216 0.00000 -0.02011 -0.04793 D38 2.04138 -0.00291 -0.04301 0.00000 -0.04567 1.99571 D39 -2.11835 0.00107 -0.02030 0.00000 -0.02080 -2.13915 D40 -0.04485 -0.00290 -0.03664 0.00000 -0.03716 -0.08202 D41 -1.60902 0.00076 -0.02866 0.00000 -0.02674 -1.63576 D42 1.57586 -0.00006 0.00607 0.00000 0.00579 1.58165 D43 0.02482 0.00144 0.01972 0.00000 0.01788 0.04271 D44 -3.12736 0.00036 0.01194 0.00000 0.01204 -3.11532 D45 -0.02232 -0.00027 -0.01837 0.00000 -0.01916 -0.04148 D46 0.06911 0.00016 0.05676 0.00000 0.05741 0.12652 D47 -3.10904 -0.00047 0.02645 0.00000 0.02621 -3.08283 D48 -1.43443 0.00359 0.06467 0.00000 0.06578 -1.36865 D49 1.67061 0.00296 0.03436 0.00000 0.03458 1.70519 D50 -1.59561 0.00039 -0.02242 0.00000 -0.02157 -1.61718 D51 1.59928 -0.00003 0.02069 0.00000 0.02029 1.61957 D52 0.02480 0.00143 0.01969 0.00000 0.01786 0.04265 D53 2.05633 -0.00177 -0.03095 0.00000 -0.03334 2.02299 D54 -2.10386 0.00154 -0.00849 0.00000 -0.00815 -2.11201 D55 -0.04480 -0.00289 -0.03658 0.00000 -0.03699 -0.08179 Item Value Threshold Converged? Maximum Force 0.021511 0.000450 NO RMS Force 0.004871 0.000300 NO Maximum Displacement 0.281248 0.001800 NO RMS Displacement 0.091630 0.001200 NO Predicted change in Energy=-1.160904D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.560955 -0.719229 -0.228027 2 6 0 0.733921 -0.854233 -0.412384 3 6 0 1.987592 0.466675 1.543033 4 6 0 1.403167 1.630767 1.672506 5 6 0 -0.520500 1.782904 -0.034330 6 6 0 -1.192191 0.629848 -0.027143 7 1 0 -1.181661 -1.609069 -0.156812 8 1 0 1.948499 2.567271 1.577290 9 1 0 -1.012816 2.734339 0.138850 10 1 0 -2.251277 0.653709 0.196610 11 7 0 3.428928 0.442478 1.285775 12 1 0 3.924305 -0.009980 2.057451 13 1 0 3.696447 -0.055699 0.431333 14 17 0 1.389417 -2.392916 -0.620681 15 1 0 1.439614 0.022499 -0.546289 16 1 0 0.574562 1.823196 -0.316580 17 1 0 0.314732 1.681500 1.965855 18 1 0 1.363649 -0.480033 1.690409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.314883 0.000000 3 C 3.322366 2.672105 0.000000 4 C 3.604481 3.312081 1.308979 0.000000 5 C 2.509945 2.944654 3.242076 2.576224 0.000000 6 C 1.502937 2.461872 3.550084 3.259835 1.334450 7 H 1.087274 2.074741 4.152392 4.530374 3.457979 8 H 4.511941 4.140133 2.101239 1.087885 3.050985 9 H 3.502272 4.028995 4.014534 3.067075 1.085171 10 H 2.218662 3.399436 4.451499 4.060526 2.079424 11 N 4.422706 3.439225 1.464314 2.380189 4.374631 12 H 5.083699 4.122063 2.059777 3.032551 5.229366 13 H 4.358956 3.182150 2.104504 3.105448 4.623845 14 Cl 2.599877 1.685410 3.635482 4.631298 4.629153 15 H 2.157250 1.133398 2.205185 2.740603 2.683873 16 H 2.785887 2.683878 2.700919 2.163349 1.131569 17 H 3.368004 3.501669 2.110222 1.128414 2.169939 18 H 2.727950 2.226729 1.143364 2.111246 3.412569 6 7 8 9 10 6 C 0.000000 7 H 2.242694 0.000000 8 H 4.023897 5.499713 0.000000 9 H 2.118634 4.356733 3.296424 0.000000 10 H 1.082727 2.527677 4.817273 2.422012 0.000000 11 N 4.807660 5.248565 2.606031 5.128075 5.787540 12 H 5.561784 5.790591 3.282771 5.965525 6.483904 13 H 4.957716 5.153137 3.353880 5.481516 5.994478 14 Cl 4.019215 2.727643 5.454091 5.712824 4.817109 15 H 2.750414 3.112039 3.353270 3.719934 3.817459 16 H 2.151573 3.858794 2.455218 1.886099 3.101037 17 H 2.710873 4.191988 1.898622 2.491748 3.281918 18 H 3.273246 3.341490 3.104982 4.288020 4.072406 11 12 13 14 15 11 N 0.000000 12 H 1.022546 0.000000 13 H 1.024606 1.642641 0.000000 14 Cl 3.979150 4.390493 3.448435 0.000000 15 H 2.736825 3.599196 2.460723 2.417081 0.000000 16 H 3.552651 4.496369 3.719649 4.304889 2.010869 17 H 3.419927 3.987293 4.099831 4.944288 3.213801 18 H 2.297854 2.629188 2.684638 3.000153 2.293715 16 17 18 16 H 0.000000 17 H 2.301543 0.000000 18 H 3.155238 2.418331 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 -0.588505 -1.569219 -0.286562 2 6 0 -0.880314 -0.407291 0.255369 3 6 0 1.014143 1.335832 -0.460663 4 6 0 2.172971 0.747283 -0.305251 5 6 0 1.773543 -1.646643 0.558754 6 6 0 0.771335 -2.190859 -0.134186 7 1 0 -1.328280 -2.062953 -0.911960 8 1 0 2.951385 1.158804 0.333667 9 1 0 2.748571 -2.118594 0.623394 10 1 0 0.959911 -3.110215 -0.674114 11 7 0 0.783887 2.602422 0.237154 12 1 0 0.641099 3.361359 -0.433089 13 1 0 -0.031465 2.599833 0.857649 14 17 0 -2.418256 0.248312 0.042001 15 1 0 -0.183719 0.145866 0.957769 16 1 0 1.617697 -0.718006 1.186284 17 1 0 2.415982 -0.177961 -0.903738 18 1 0 0.252931 0.868987 -1.174732 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6639504 1.3128068 0.7731212 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 221.7382001232 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\1st optimise to minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992432 -0.006998 -0.000139 0.122597 Ang= -14.11 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) = 0.883951055338E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-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 -0.039525847 0.030041141 0.010874408 2 6 0.027033442 0.023729878 -0.020211246 3 6 0.015036821 -0.040507010 0.009262387 4 6 -0.023625525 0.030859080 0.022218315 5 6 0.010614330 0.000872761 -0.022191727 6 6 0.008096580 -0.021332065 0.000435295 7 1 -0.009535815 0.002676631 0.000550557 8 1 -0.005455598 0.000730064 0.000502102 9 1 0.005198939 -0.001003423 -0.000235328 10 1 -0.004872999 -0.007166651 -0.000253882 11 7 -0.000616885 -0.005647173 -0.000003711 12 1 -0.002568444 0.000734881 -0.001754067 13 1 -0.006706106 0.000265107 0.004249949 14 17 0.015352478 -0.019475407 -0.001992436 15 1 -0.008557574 -0.016312412 -0.002819335 16 1 -0.022208035 0.004783698 0.000926684 17 1 0.021015052 0.005019630 -0.000235363 18 1 0.021325187 0.011731270 0.000677398 ------------------------------------------------------------------- Cartesian Forces: Max 0.040507010 RMS 0.015061384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041437342 RMS 0.008191039 Search for a local minimum. Step number 4 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00766 0.01190 0.02080 0.02158 0.02165 Eigenvalues --- 0.02419 0.02890 0.03369 0.03514 0.03773 Eigenvalues --- 0.03821 0.04015 0.04115 0.04359 0.06080 Eigenvalues --- 0.06467 0.06982 0.08307 0.08618 0.09177 Eigenvalues --- 0.11010 0.11571 0.12059 0.12621 0.12712 Eigenvalues --- 0.15015 0.15934 0.15957 0.16000 0.16184 Eigenvalues --- 0.16676 0.20189 0.30114 0.32611 0.33725 Eigenvalues --- 0.33745 0.34099 0.35579 0.35765 0.36387 Eigenvalues --- 0.37211 0.37231 0.41868 0.44076 0.45639 Eigenvalues --- 0.47622 0.47688 0.55718 RFO step: Lambda=-2.24978696D-02 EMin= 7.65919060D-03 Quartic linear search produced a step of -0.02471. Iteration 1 RMS(Cart)= 0.04469665 RMS(Int)= 0.00095896 Iteration 2 RMS(Cart)= 0.00092810 RMS(Int)= 0.00030593 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00030593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48477 0.04144 0.00167 0.06307 0.06477 2.54954 R2 2.84014 -0.02454 -0.00228 -0.03356 -0.03595 2.80419 R3 2.05465 0.00329 0.00026 0.00637 0.00663 2.06128 R4 3.18496 0.02400 0.00156 0.05653 0.05809 3.24306 R5 2.14181 -0.01657 -0.00132 -0.02656 -0.02787 2.11394 R6 4.20791 0.00949 -0.00899 0.16439 0.15551 4.36342 R7 2.47361 0.04097 0.00183 0.06327 0.06520 2.53881 R8 2.76715 -0.01010 0.00012 -0.02672 -0.02660 2.74055 R9 4.16720 0.00813 -0.00849 0.15576 0.14709 4.31428 R10 2.16065 -0.01947 -0.00154 -0.03400 -0.03536 2.12529 R11 2.05580 -0.00215 -0.00037 -0.00245 -0.00283 2.05298 R12 4.08814 0.01063 -0.00803 0.17253 0.16452 4.25266 R13 2.13239 -0.01710 -0.00122 -0.03150 -0.03270 2.09970 R14 2.52175 0.00817 0.00126 -0.00057 0.00055 2.52230 R15 2.05068 -0.00328 -0.00032 -0.00549 -0.00580 2.04487 R16 2.13836 -0.01732 -0.00129 -0.03296 -0.03428 2.10408 R17 4.10059 0.01104 -0.00821 0.17208 0.16390 4.26449 R18 2.04606 0.00456 0.00035 0.00895 0.00930 2.05536 R19 1.93233 -0.00289 -0.00047 -0.00186 -0.00233 1.93000 R20 1.93623 -0.00542 -0.00052 -0.00621 -0.00673 1.92950 A1 2.12294 0.00302 -0.00031 0.01439 0.01384 2.13678 A2 2.07985 0.00803 0.00016 0.04164 0.04187 2.12172 A3 2.07842 -0.01096 0.00018 -0.05496 -0.05477 2.02366 A4 2.08756 0.01002 0.00009 0.04207 0.04210 2.12966 A5 2.15352 -0.00342 -0.00065 -0.00083 -0.00130 2.15223 A6 1.70000 0.00004 -0.00168 0.01075 0.00871 1.70871 A7 2.03694 -0.00634 0.00065 -0.03881 -0.03860 1.99834 A8 1.73163 -0.00314 -0.00017 -0.02164 -0.02169 1.70994 A9 1.37504 -0.00124 0.00085 -0.02009 -0.01941 1.35563 A10 2.06183 0.00831 0.00035 0.02879 0.02903 2.09086 A11 1.73341 -0.00152 -0.00013 -0.00290 -0.00307 1.73033 A12 2.07141 -0.00008 0.00027 0.02620 0.02664 2.09804 A13 1.64568 -0.00192 -0.00115 -0.00654 -0.00764 1.63804 A14 2.14851 -0.00812 -0.00060 -0.05400 -0.05482 2.09368 A15 1.38954 -0.00002 0.00067 -0.01468 -0.01414 1.37540 A16 2.13306 0.00369 -0.00043 0.02236 0.02188 2.15494 A17 1.73064 -0.00058 -0.00132 0.00566 0.00407 1.73471 A18 2.09019 0.00120 0.00006 0.01463 0.01473 2.10492 A19 1.60576 0.00043 -0.00005 -0.00225 -0.00230 1.60346 A20 2.05733 -0.00471 0.00042 -0.03579 -0.03552 2.02181 A21 1.43596 -0.00284 0.00076 -0.02437 -0.02355 1.41242 A22 2.12747 0.00144 -0.00036 0.01615 0.01586 2.14333 A23 2.11673 0.00331 -0.00024 0.01821 0.01791 2.13464 A24 1.71975 0.00221 -0.00128 0.00904 0.00736 1.72711 A25 2.03491 -0.00461 0.00066 -0.03273 -0.03224 2.00267 A26 1.63934 -0.00124 -0.00037 -0.00628 -0.00654 1.63280 A27 1.42942 -0.00300 0.00084 -0.02382 -0.02295 1.40646 A28 2.16939 0.00203 -0.00082 0.00481 0.00359 2.17298 A29 2.04680 -0.00848 0.00053 -0.04076 -0.04012 2.00668 A30 2.06511 0.00654 0.00032 0.03698 0.03744 2.10255 A31 1.93006 -0.00067 -0.00021 -0.00970 -0.01044 1.91962 A32 1.99494 -0.00915 -0.00093 -0.04828 -0.04973 1.94521 A33 1.86262 0.00321 0.00054 -0.00134 -0.00183 1.86079 A34 1.77072 0.00047 -0.00089 0.01677 0.01590 1.78662 A35 1.70939 0.00299 -0.00080 0.02300 0.02199 1.73138 A36 1.70494 0.00267 -0.00073 0.02263 0.02167 1.72661 A37 1.74340 0.00055 -0.00056 0.01434 0.01349 1.75689 D1 3.13335 0.00003 0.00010 0.00118 0.00111 3.13446 D2 -0.12098 0.00242 0.00136 0.02520 0.02666 -0.09432 D3 1.29998 0.00085 0.00131 0.00805 0.00900 1.30898 D4 0.05986 -0.00096 -0.00067 -0.01510 -0.01617 0.04369 D5 3.08872 0.00144 0.00059 0.00892 0.00938 3.09810 D6 -1.77351 -0.00014 0.00054 -0.00823 -0.00828 -1.78179 D7 0.01555 0.00042 -0.00016 0.00492 0.00461 0.02016 D8 -3.05893 -0.00137 -0.00092 -0.01474 -0.01509 -3.07403 D9 3.08910 0.00213 0.00061 0.02486 0.02450 3.11360 D10 0.01461 0.00034 -0.00015 0.00519 0.00480 0.01941 D11 1.54868 -0.00124 -0.00084 -0.01862 -0.01916 1.52952 D12 -1.70262 0.00207 0.00037 0.00953 0.00933 -1.69329 D13 -0.04874 -0.00109 0.00051 -0.01865 -0.01729 -0.06603 D14 -2.04758 0.00665 -0.00065 0.04383 0.04316 -2.00442 D15 2.11114 -0.00303 -0.00029 0.00246 0.00248 2.11362 D16 0.09362 0.00312 -0.00105 0.04080 0.03992 0.13353 D17 0.01978 -0.00005 -0.00021 -0.00153 -0.00189 0.01789 D18 1.73451 0.00103 -0.00121 0.00517 0.00377 1.73828 D19 -3.04259 -0.00243 -0.00107 -0.01805 -0.01954 -3.06213 D20 -1.72560 0.00089 0.00111 0.00023 0.00130 -1.72430 D21 -0.01087 0.00196 0.00012 0.00693 0.00695 -0.00392 D22 1.49522 -0.00150 0.00025 -0.01630 -0.01635 1.47886 D23 3.10553 0.00173 0.00038 0.01595 0.01683 3.12236 D24 -1.46292 0.00280 -0.00061 0.02265 0.02248 -1.44044 D25 0.04316 -0.00066 -0.00048 -0.00058 -0.00082 0.04234 D26 2.03468 0.00217 0.00064 0.01788 0.01818 2.05287 D27 -2.14626 -0.00057 0.00055 -0.02493 -0.02417 -2.17042 D28 -2.45156 0.00100 -0.00010 0.01660 0.01595 -2.43561 D29 -0.34932 -0.00174 -0.00019 -0.02621 -0.02640 -0.37572 D30 -1.04843 0.00001 0.00000 -0.00333 -0.00326 -1.05169 D31 1.05382 -0.00273 -0.00009 -0.04614 -0.04561 1.00820 D32 -1.95900 0.00306 -0.00143 0.01564 0.01412 -1.94488 D33 2.23958 -0.00477 -0.00152 -0.01196 -0.01344 2.22614 D34 0.09476 0.00316 -0.00107 0.04142 0.04057 0.13533 D35 1.61033 -0.00286 0.00068 -0.03311 -0.03232 1.57800 D36 -1.59005 -0.00042 0.00133 -0.01173 -0.01073 -1.60078 D37 -0.04793 -0.00112 0.00050 -0.01839 -0.01708 -0.06501 D38 1.99571 -0.00159 0.00113 -0.02092 -0.01977 1.97594 D39 -2.13915 0.00220 0.00051 0.00231 0.00275 -2.13640 D40 -0.08202 -0.00253 0.00092 -0.03274 -0.03197 -0.11399 D41 -1.63576 0.00320 0.00066 0.02277 0.02339 -1.61237 D42 1.58165 0.00055 -0.00014 0.00445 0.00464 1.58629 D43 0.04271 0.00085 -0.00044 0.01456 0.01340 0.05611 D44 -3.11532 -0.00080 -0.00030 -0.00682 -0.00693 -3.12224 D45 -0.04148 0.00047 0.00047 0.01026 0.01097 -0.03051 D46 0.12652 -0.00232 -0.00142 -0.02488 -0.02648 0.10004 D47 -3.08283 -0.00105 -0.00065 -0.00780 -0.00858 -3.09141 D48 -1.36865 -0.00046 -0.00163 -0.00420 -0.00566 -1.37431 D49 1.70519 0.00081 -0.00085 0.01288 0.01224 1.71742 D50 -1.61718 0.00036 0.00053 0.01981 0.02054 -1.59664 D51 1.61957 -0.00140 -0.00050 0.00015 0.00005 1.61962 D52 0.04265 0.00086 -0.00044 0.01458 0.01343 0.05609 D53 2.02299 0.00040 0.00082 -0.01703 -0.01635 2.00664 D54 -2.11201 0.00200 0.00020 -0.00023 -0.00022 -2.11223 D55 -0.08179 -0.00251 0.00091 -0.03266 -0.03191 -0.11370 Item Value Threshold Converged? Maximum Force 0.041437 0.000450 NO RMS Force 0.008191 0.000300 NO Maximum Displacement 0.165044 0.001800 NO RMS Displacement 0.044840 0.001200 NO Predicted change in Energy=-1.324325D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.586070 -0.708031 -0.233577 2 6 0 0.737897 -0.857527 -0.445684 3 6 0 2.034161 0.476270 1.578685 4 6 0 1.426160 1.666961 1.711077 5 6 0 -0.556378 1.781705 -0.067051 6 6 0 -1.215045 0.621243 -0.035013 7 1 0 -1.251929 -1.568108 -0.151703 8 1 0 1.941310 2.617678 1.606210 9 1 0 -1.040307 2.735241 0.098844 10 1 0 -2.278534 0.596815 0.191656 11 7 0 3.456682 0.420243 1.302124 12 1 0 3.943097 -0.048009 2.068429 13 1 0 3.652056 -0.120676 0.458457 14 17 0 1.455940 -2.400898 -0.663846 15 1 0 1.440541 0.003335 -0.574482 16 1 0 0.520766 1.847188 -0.341269 17 1 0 0.354101 1.725978 1.997045 18 1 0 1.450986 -0.475377 1.716964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349159 0.000000 3 C 3.398893 2.749070 0.000000 4 C 3.670332 3.390924 1.343480 0.000000 5 C 2.495475 2.963791 3.335191 2.665589 0.000000 6 C 1.483915 2.483827 3.630755 3.334415 1.334743 7 H 1.090782 2.133251 4.239353 4.594321 3.422309 8 H 4.564296 4.211356 2.143597 1.086388 3.120432 9 H 3.488976 4.045553 4.092094 3.134322 1.082100 10 H 2.178963 3.408837 4.531855 4.144708 2.106350 11 N 4.469364 3.475531 1.450238 2.417554 4.453411 12 H 5.123301 4.153238 2.039303 3.066562 5.305979 13 H 4.334237 3.138908 2.056415 3.117582 4.648240 14 Cl 2.687143 1.716151 3.693424 4.710481 4.679717 15 H 2.174721 1.118651 2.283020 2.826949 2.721723 16 H 2.786723 2.715424 2.802856 2.250409 1.113429 17 H 3.432782 3.576132 2.135274 1.111112 2.256673 18 H 2.829901 2.309022 1.124654 2.142491 3.508083 6 7 8 9 10 6 C 0.000000 7 H 2.192769 0.000000 8 H 4.079453 5.550481 0.000000 9 H 2.125427 4.315828 3.343054 0.000000 10 H 1.087651 2.420476 4.887937 2.472789 0.000000 11 N 4.863473 5.313960 2.686548 5.199039 5.844400 12 H 5.610597 5.850469 3.365515 6.038217 6.530449 13 H 4.947993 5.149411 3.426743 5.504894 5.979789 14 Cl 4.082025 2.878956 5.529452 5.761325 4.864613 15 H 2.779384 3.146041 3.441072 3.751172 3.843268 16 H 2.147038 3.852613 2.530666 1.849131 3.111836 17 H 2.794981 4.248230 1.862018 2.562450 3.386031 18 H 3.373385 3.462908 3.133636 4.374120 4.169590 11 12 13 14 15 11 N 0.000000 12 H 1.021315 0.000000 13 H 1.021047 1.637679 0.000000 14 Cl 3.978296 4.380338 3.358855 0.000000 15 H 2.785728 3.640109 2.444001 2.405942 0.000000 16 H 3.654656 4.594645 3.783785 4.361747 2.073685 17 H 3.437130 4.004126 4.080918 5.032445 3.280336 18 H 2.235406 2.552800 2.560149 3.062011 2.340940 16 17 18 16 H 0.000000 17 H 2.347377 0.000000 18 H 3.239744 2.475393 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 -0.494105 -1.630936 -0.317245 2 6 0 -0.875029 -0.469698 0.254291 3 6 0 0.981840 1.427440 -0.460051 4 6 0 2.192224 0.869905 -0.289570 5 6 0 1.835024 -1.624904 0.578588 6 6 0 0.871161 -2.188588 -0.152691 7 1 0 -1.163895 -2.193147 -0.969244 8 1 0 2.953779 1.280424 0.367504 9 1 0 2.827631 -2.046923 0.665597 10 1 0 1.067810 -3.096202 -0.718862 11 7 0 0.648564 2.654036 0.238218 12 1 0 0.465923 3.400242 -0.434762 13 1 0 -0.201126 2.548063 0.794396 14 17 0 -2.453809 0.170860 0.048585 15 1 0 -0.227543 0.109744 0.958839 16 1 0 1.655305 -0.723154 1.206499 17 1 0 2.489326 -0.026948 -0.874338 18 1 0 0.240912 0.965702 -1.169044 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6043057 1.2857600 0.7521726 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 220.0330823560 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\1st optimise to minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999776 -0.002832 0.002513 -0.020836 Ang= -2.43 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) = 0.741734962056E-01 A.U. after 13 cycles NFock= 12 Conv=0.81D-08 -V/T= 1.0027 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 0.010474604 0.009092267 0.001190539 2 6 -0.013556096 0.013006210 -0.010021667 3 6 -0.013516701 0.005564253 0.012627812 4 6 0.000281380 -0.009958506 0.012059509 5 6 0.005609406 0.001241364 -0.015841840 6 6 0.006282182 -0.013099570 0.000618085 7 1 -0.000320798 0.000298353 -0.000667597 8 1 -0.002267481 -0.002931815 0.000179444 9 1 0.002307280 -0.000391019 0.000265617 10 1 -0.002600412 -0.002020784 0.000033128 11 7 0.003836881 -0.002912965 -0.001865926 12 1 0.000007926 0.001062393 -0.000531345 13 1 -0.001032402 0.000004099 0.001045686 14 17 0.000122077 -0.000967103 0.001362383 15 1 -0.007269567 -0.011681130 -0.002004868 16 1 -0.014149930 0.002378518 0.000550206 17 1 0.014807116 0.001853923 -0.000342337 18 1 0.010984533 0.009461512 0.001343171 ------------------------------------------------------------------- Cartesian Forces: Max 0.015841840 RMS 0.007016569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015335232 RMS 0.003590132 Search for a local minimum. Step number 5 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.42D-02 DEPred=-1.32D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 4.05D-01 DXNew= 8.4853D-01 1.2157D+00 Trust test= 1.07D+00 RLast= 4.05D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00765 0.01175 0.02068 0.02156 0.02158 Eigenvalues --- 0.02406 0.02775 0.02994 0.03409 0.03714 Eigenvalues --- 0.03986 0.04066 0.04180 0.04342 0.06030 Eigenvalues --- 0.06458 0.06817 0.08341 0.08671 0.09241 Eigenvalues --- 0.11209 0.11533 0.12067 0.12652 0.12749 Eigenvalues --- 0.14974 0.15818 0.15942 0.15995 0.16105 Eigenvalues --- 0.16883 0.20216 0.28289 0.31381 0.32785 Eigenvalues --- 0.33733 0.33810 0.34349 0.35851 0.36020 Eigenvalues --- 0.37211 0.37240 0.41025 0.44749 0.45352 Eigenvalues --- 0.47625 0.47686 0.76486 RFO step: Lambda=-9.88970629D-03 EMin= 7.65232549D-03 Quartic linear search produced a step of 0.40763. Iteration 1 RMS(Cart)= 0.04019022 RMS(Int)= 0.00448733 Iteration 2 RMS(Cart)= 0.00440269 RMS(Int)= 0.00049301 Iteration 3 RMS(Cart)= 0.00000718 RMS(Int)= 0.00049298 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54954 -0.01534 0.02640 -0.05044 -0.02401 2.52553 R2 2.80419 -0.01369 -0.01465 -0.02547 -0.04022 2.76397 R3 2.06128 -0.00009 0.00270 -0.00156 0.00114 2.06242 R4 3.24306 0.00075 0.02368 -0.00269 0.02099 3.26405 R5 2.11394 -0.01093 -0.01136 -0.03086 -0.04223 2.07171 R6 4.36342 0.00691 0.06339 0.15660 0.22003 4.58345 R7 2.53881 -0.01157 0.02658 -0.03535 -0.00867 2.53014 R8 2.74055 0.00309 -0.01084 0.01177 0.00093 2.74148 R9 4.31428 0.00639 0.05996 0.14819 0.20802 4.52230 R10 2.12529 -0.01177 -0.01441 -0.03130 -0.04543 2.07986 R11 2.05298 -0.00366 -0.00115 -0.01026 -0.01141 2.04156 R12 4.25266 0.00705 0.06706 0.16131 0.22821 4.48087 R13 2.09970 -0.01218 -0.01333 -0.03334 -0.04654 2.05316 R14 2.52230 0.00277 0.00023 0.00495 0.00504 2.52734 R15 2.04487 -0.00134 -0.00237 -0.00259 -0.00496 2.03992 R16 2.10408 -0.01182 -0.01397 -0.03053 -0.04455 2.05953 R17 4.26449 0.00761 0.06681 0.16454 0.23150 4.49599 R18 2.05536 0.00259 0.00379 0.00819 0.01198 2.06734 R19 1.93000 -0.00088 -0.00095 0.00050 -0.00045 1.92956 R20 1.92950 -0.00106 -0.00274 0.00018 -0.00256 1.92694 A1 2.13678 0.00114 0.00564 0.00208 0.00718 2.14396 A2 2.12172 -0.00022 0.01707 0.00266 0.01982 2.14154 A3 2.02366 -0.00089 -0.02232 -0.00393 -0.02619 1.99746 A4 2.12966 -0.00170 0.01716 -0.01066 0.00614 2.13581 A5 2.15223 0.00245 -0.00053 0.01804 0.01736 2.16959 A6 1.70871 0.00126 0.00355 0.00423 0.00723 1.71594 A7 1.99834 -0.00062 -0.01573 -0.00408 -0.02084 1.97749 A8 1.70994 -0.00102 -0.00884 -0.02305 -0.03137 1.67857 A9 1.35563 -0.00146 -0.00791 -0.01929 -0.02732 1.32832 A10 2.09086 0.00158 0.01183 0.00742 0.01907 2.10993 A11 1.73033 -0.00013 -0.00125 -0.00330 -0.00478 1.72556 A12 2.09804 0.00094 0.01086 0.01402 0.02480 2.12284 A13 1.63804 -0.00022 -0.00312 -0.00798 -0.01092 1.62712 A14 2.09368 -0.00249 -0.02235 -0.02053 -0.04327 2.05042 A15 1.37540 -0.00098 -0.00577 -0.01507 -0.02089 1.35451 A16 2.15494 0.00063 0.00892 -0.00057 0.00826 2.16320 A17 1.73471 -0.00016 0.00166 0.00461 0.00560 1.74032 A18 2.10492 0.00034 0.00601 0.01695 0.02294 2.12786 A19 1.60346 0.00000 -0.00094 -0.00355 -0.00423 1.59923 A20 2.02181 -0.00089 -0.01448 -0.01514 -0.03002 1.99180 A21 1.41242 -0.00127 -0.00960 -0.02388 -0.03325 1.37917 A22 2.14333 0.00185 0.00646 0.01158 0.01791 2.16124 A23 2.13464 -0.00020 0.00730 0.01255 0.01944 2.15409 A24 1.72711 -0.00020 0.00300 -0.00477 -0.00228 1.72483 A25 2.00267 -0.00152 -0.01314 -0.02152 -0.03519 1.96748 A26 1.63280 -0.00017 -0.00267 -0.00653 -0.00881 1.62399 A27 1.40646 -0.00160 -0.00936 -0.02572 -0.03495 1.37151 A28 2.17298 -0.00190 0.00146 -0.00277 -0.00200 2.17099 A29 2.00668 -0.00109 -0.01635 -0.01518 -0.03140 1.97528 A30 2.10255 0.00301 0.01526 0.01877 0.03419 2.13674 A31 1.91962 0.00091 -0.00426 0.00804 0.00353 1.92315 A32 1.94521 -0.00156 -0.02027 -0.00604 -0.02657 1.91864 A33 1.86079 0.00029 -0.00075 -0.00036 -0.00164 1.85915 A34 1.78662 0.00124 0.00648 0.01837 0.02484 1.81145 A35 1.73138 0.00150 0.00896 0.02358 0.03210 1.76348 A36 1.72661 0.00129 0.00883 0.02265 0.03078 1.75739 A37 1.75689 0.00109 0.00550 0.01352 0.01859 1.77548 D1 3.13446 -0.00049 0.00045 -0.01484 -0.01485 3.11961 D2 -0.09432 0.00127 0.01087 0.03347 0.04438 -0.04994 D3 1.30898 0.00041 0.00367 0.01363 0.01661 1.32559 D4 0.04369 -0.00111 -0.00659 -0.03477 -0.04185 0.00183 D5 3.09810 0.00066 0.00382 0.01353 0.01738 3.11547 D6 -1.78179 -0.00020 -0.00338 -0.00630 -0.01039 -1.79219 D7 0.02016 0.00002 0.00188 0.00430 0.00598 0.02614 D8 -3.07403 -0.00054 -0.00615 -0.01616 -0.02133 -3.09535 D9 3.11360 0.00062 0.00999 0.02336 0.03211 -3.13747 D10 0.01941 0.00006 0.00196 0.00289 0.00481 0.02422 D11 1.52952 -0.00011 -0.00781 -0.01906 -0.02683 1.50269 D12 -1.69329 0.00147 0.00381 0.02554 0.02868 -1.66460 D13 -0.06603 -0.00019 -0.00705 -0.00796 -0.01367 -0.07970 D14 -2.00442 -0.00093 0.01759 0.00530 0.02304 -1.98138 D15 2.11362 0.00079 0.00101 0.02135 0.02290 2.13652 D16 0.13353 0.00133 0.01627 0.02256 0.03902 0.17256 D17 0.01789 -0.00025 -0.00077 -0.00953 -0.01055 0.00734 D18 1.73828 -0.00020 0.00154 -0.01085 -0.00960 1.72868 D19 -3.06213 -0.00174 -0.00796 -0.03412 -0.04291 -3.10504 D20 -1.72430 -0.00033 0.00053 -0.00004 0.00044 -1.72387 D21 -0.00392 -0.00028 0.00283 -0.00136 0.00139 -0.00253 D22 1.47886 -0.00182 -0.00667 -0.02463 -0.03192 1.44694 D23 3.12236 0.00079 0.00686 0.01814 0.02584 -3.13498 D24 -1.44044 0.00085 0.00916 0.01682 0.02680 -1.41364 D25 0.04234 -0.00070 -0.00034 -0.00645 -0.00652 0.03582 D26 2.05287 0.00002 0.00741 -0.01224 -0.00505 2.04781 D27 -2.17042 -0.00001 -0.00985 -0.01130 -0.02109 -2.19151 D28 -2.43561 0.00006 0.00650 -0.01943 -0.01366 -2.44928 D29 -0.37572 0.00002 -0.01076 -0.01849 -0.02970 -0.40542 D30 -1.05169 -0.00110 -0.00133 -0.04058 -0.04138 -1.09308 D31 1.00820 -0.00113 -0.01859 -0.03965 -0.05742 0.95078 D32 -1.94488 0.00044 0.00576 0.00944 0.01516 -1.92972 D33 2.22614 -0.00111 -0.00548 0.00422 -0.00116 2.22498 D34 0.13533 0.00135 0.01654 0.02311 0.03995 0.17527 D35 1.57800 -0.00105 -0.01318 -0.02230 -0.03542 1.54258 D36 -1.60078 0.00008 -0.00437 0.00602 0.00106 -1.59972 D37 -0.06501 -0.00020 -0.00696 -0.00767 -0.01325 -0.07826 D38 1.97594 -0.00103 -0.00806 -0.01923 -0.02741 1.94852 D39 -2.13640 -0.00041 0.00112 -0.01991 -0.01903 -2.15544 D40 -0.11399 -0.00126 -0.01303 -0.03370 -0.04716 -0.16115 D41 -1.61237 0.00116 0.00954 0.02371 0.03334 -1.57903 D42 1.58629 -0.00026 0.00189 0.00053 0.00283 1.58911 D43 0.05611 0.00020 0.00546 0.01353 0.01738 0.07348 D44 -3.12224 0.00016 -0.00282 -0.00014 -0.00248 -3.12473 D45 -0.03051 0.00063 0.00447 0.02048 0.02549 -0.00503 D46 0.10004 -0.00173 -0.01079 -0.04047 -0.05155 0.04849 D47 -3.09141 -0.00126 -0.00350 -0.01984 -0.02358 -3.11499 D48 -1.37431 0.00032 -0.00231 -0.00819 -0.00998 -1.38429 D49 1.71742 0.00079 0.00499 0.01244 0.01799 1.73541 D50 -1.59664 0.00141 0.00837 0.03657 0.04502 -1.55163 D51 1.61962 -0.00048 0.00002 -0.00202 -0.00117 1.61845 D52 0.05609 0.00020 0.00548 0.01349 0.01736 0.07345 D53 2.00664 -0.00157 -0.00667 -0.02246 -0.02931 1.97733 D54 -2.11223 0.00026 -0.00009 -0.01294 -0.01332 -2.12555 D55 -0.11370 -0.00125 -0.01301 -0.03356 -0.04697 -0.16066 Item Value Threshold Converged? Maximum Force 0.015335 0.000450 NO RMS Force 0.003590 0.000300 NO Maximum Displacement 0.135723 0.001800 NO RMS Displacement 0.043864 0.001200 NO Predicted change in Energy=-6.302077D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.602256 -0.700993 -0.249952 2 6 0 0.704322 -0.843372 -0.492214 3 6 0 2.071588 0.493266 1.634610 4 6 0 1.465133 1.679311 1.769293 5 6 0 -0.590517 1.772934 -0.118970 6 6 0 -1.234709 0.602828 -0.051602 7 1 0 -1.281707 -1.550580 -0.162348 8 1 0 1.965482 2.629511 1.651301 9 1 0 -1.063415 2.729564 0.043806 10 1 0 -2.301342 0.532976 0.181270 11 7 0 3.485503 0.411137 1.320419 12 1 0 3.989311 -0.048058 2.080629 13 1 0 3.624304 -0.165251 0.490791 14 17 0 1.444384 -2.391071 -0.693115 15 1 0 1.405754 -0.008892 -0.608476 16 1 0 0.465483 1.863026 -0.373000 17 1 0 0.415308 1.760540 2.037100 18 1 0 1.522808 -0.452847 1.757323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336454 0.000000 3 C 3.482423 2.859965 0.000000 4 C 3.743968 3.472344 1.338891 0.000000 5 C 2.477419 2.942953 3.435025 2.792849 0.000000 6 C 1.462630 2.458755 3.713074 3.429814 1.337412 7 H 1.091387 2.133839 4.318675 4.659245 3.394903 8 H 4.615224 4.271545 2.138943 1.080347 3.225014 9 H 3.473857 4.022199 4.166525 3.236339 1.079477 10 H 2.143718 3.373712 4.608286 4.245261 2.134142 11 N 4.518039 3.548859 1.450730 2.427272 4.532138 12 H 5.190416 4.247729 2.041966 3.074444 5.397136 13 H 4.324295 3.154749 2.037865 3.114321 4.679005 14 Cl 2.691003 1.727260 3.759134 4.757299 4.670054 15 H 2.153984 1.096302 2.393101 2.916734 2.720224 16 H 2.780180 2.719530 2.913127 2.371175 1.089855 17 H 3.510725 3.641609 2.123969 1.086486 2.379176 18 H 2.933705 2.425458 1.100613 2.132971 3.597321 6 7 8 9 10 6 C 0.000000 7 H 2.156766 0.000000 8 H 4.153137 5.595240 0.000000 9 H 2.135756 4.290663 3.430490 0.000000 10 H 1.093990 2.344981 4.976167 2.525146 0.000000 11 N 4.919308 5.364068 2.709452 5.262842 5.899160 12 H 5.679828 5.922175 3.383723 6.115053 6.596779 13 H 4.949156 5.139521 3.450966 5.527609 5.974664 14 Cl 4.068478 2.901674 5.565435 5.749175 4.831674 15 H 2.767012 3.130220 3.518672 3.744517 3.828823 16 H 2.140572 3.840541 2.633493 1.806141 3.119546 17 H 2.902676 4.322146 1.818513 2.664367 3.511582 18 H 3.462739 3.571479 3.115787 4.444371 4.252049 11 12 13 14 15 11 N 0.000000 12 H 1.021078 0.000000 13 H 1.019692 1.635405 0.000000 14 Cl 4.009097 4.433962 3.332860 0.000000 15 H 2.867476 3.729287 2.480887 2.383995 0.000000 16 H 3.754487 4.699989 3.852037 4.376993 2.107993 17 H 3.429376 4.005798 4.049370 5.074342 3.333308 18 H 2.188499 2.520322 2.470446 3.125301 2.409938 16 17 18 16 H 0.000000 17 H 2.412800 0.000000 18 H 3.319560 2.490766 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 -0.675078 -1.577083 -0.335469 2 6 0 -0.933178 -0.412739 0.267685 3 6 0 1.183263 1.365132 -0.466653 4 6 0 2.316655 0.673503 -0.294315 5 6 0 1.599972 -1.873611 0.599319 6 6 0 0.592548 -2.289111 -0.176005 7 1 0 -1.385650 -2.064360 -1.005376 8 1 0 3.107099 0.969145 0.380181 9 1 0 2.537846 -2.398749 0.698781 10 1 0 0.652034 -3.201969 -0.775978 11 7 0 0.945380 2.598135 0.259799 12 1 0 0.861881 3.380241 -0.391308 13 1 0 0.058623 2.541309 0.760004 14 17 0 -2.422409 0.433641 0.045738 15 1 0 -0.249236 0.087977 0.962945 16 1 0 1.549436 -0.980405 1.221744 17 1 0 2.526731 -0.233699 -0.854051 18 1 0 0.399431 1.025122 -1.160446 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5485679 1.2758624 0.7384992 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 219.0108418930 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\1st optimise to minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998404 -0.004304 0.002202 0.056270 Ang= -6.48 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) = 0.666406752182E-01 A.U. after 13 cycles NFock= 12 Conv=0.67D-08 -V/T= 1.0025 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 0.001756834 -0.002849103 -0.000012550 2 6 0.000550686 0.000336803 -0.005950715 3 6 -0.008137052 0.006034942 0.007706707 4 6 0.004441121 -0.006776168 0.005720771 5 6 -0.003356905 -0.000677461 -0.006586758 6 6 -0.000520445 0.002863595 0.000891579 7 1 0.001199626 -0.002922056 -0.000559436 8 1 0.001259112 -0.000239728 0.000049250 9 1 -0.001018122 -0.000073466 0.000274913 10 1 -0.000173247 0.003086929 0.000159415 11 7 0.004826860 -0.000838852 -0.002285191 12 1 0.000089207 0.001522823 -0.000094252 13 1 0.001327977 -0.000336812 -0.000402022 14 17 -0.002303279 0.001373657 0.001056649 15 1 -0.000952598 -0.002855264 -0.002550882 16 1 -0.003266724 0.000640032 -0.001503345 17 1 0.002941748 0.000555301 0.001575916 18 1 0.001335201 0.001154827 0.002509954 ------------------------------------------------------------------- Cartesian Forces: Max 0.008137052 RMS 0.003000367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006668332 RMS 0.001604203 Search for a local minimum. Step number 6 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -7.53D-03 DEPred=-6.30D-03 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 5.16D-01 DXNew= 1.4270D+00 1.5491D+00 Trust test= 1.20D+00 RLast= 5.16D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00753 0.01126 0.01576 0.02147 0.02155 Eigenvalues --- 0.02197 0.02398 0.02922 0.03405 0.03682 Eigenvalues --- 0.03952 0.04039 0.04315 0.04357 0.05893 Eigenvalues --- 0.06435 0.06608 0.08388 0.08817 0.09381 Eigenvalues --- 0.11500 0.11571 0.12223 0.12727 0.12876 Eigenvalues --- 0.15248 0.15897 0.15998 0.16051 0.16735 Eigenvalues --- 0.17264 0.20329 0.29731 0.31687 0.32924 Eigenvalues --- 0.33758 0.33928 0.34602 0.35929 0.36449 Eigenvalues --- 0.37235 0.37261 0.43163 0.45284 0.46123 Eigenvalues --- 0.47652 0.47784 0.75431 RFO step: Lambda=-3.82539799D-03 EMin= 7.52723934D-03 Quartic linear search produced a step of 0.51630. Iteration 1 RMS(Cart)= 0.04648398 RMS(Int)= 0.00745893 Iteration 2 RMS(Cart)= 0.00726394 RMS(Int)= 0.00044104 Iteration 3 RMS(Cart)= 0.00001519 RMS(Int)= 0.00044092 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52553 -0.00049 -0.01240 0.01568 0.00343 2.52896 R2 2.76397 0.00559 -0.02077 0.03226 0.01160 2.77557 R3 2.06242 0.00148 0.00059 0.00651 0.00710 2.06953 R4 3.26405 -0.00234 0.01084 -0.00645 0.00438 3.26843 R5 2.07171 -0.00140 -0.02180 0.00501 -0.01679 2.05493 R6 4.58345 0.00400 0.11360 0.12346 0.23702 4.82047 R7 2.53014 -0.00622 -0.00448 -0.00576 -0.01035 2.51979 R8 2.74148 0.00667 0.00048 0.02139 0.02187 2.76335 R9 4.52230 0.00382 0.10740 0.11623 0.22354 4.74584 R10 2.07986 -0.00042 -0.02346 0.00930 -0.01393 2.06593 R11 2.04156 0.00037 -0.00589 0.00552 -0.00038 2.04118 R12 4.48087 0.00470 0.11783 0.12806 0.24575 4.72662 R13 2.05316 -0.00052 -0.02403 0.00693 -0.01702 2.03615 R14 2.52734 -0.00175 0.00260 -0.00912 -0.00654 2.52081 R15 2.03992 0.00042 -0.00256 0.00339 0.00083 2.04074 R16 2.05953 -0.00084 -0.02300 0.00517 -0.01789 2.04163 R17 4.49599 0.00463 0.11952 0.12851 0.24811 4.74410 R18 2.06734 0.00001 0.00619 -0.00170 0.00449 2.07183 R19 1.92956 -0.00071 -0.00023 0.00047 0.00024 1.92979 R20 1.92694 0.00070 -0.00132 0.00424 0.00292 1.92986 A1 2.14396 -0.00068 0.00371 0.00698 0.01046 2.15441 A2 2.14154 -0.00259 0.01023 -0.02046 -0.01023 2.13131 A3 1.99746 0.00326 -0.01352 0.01348 -0.00004 1.99742 A4 2.13581 -0.00227 0.00317 -0.01382 -0.01104 2.12477 A5 2.16959 0.00098 0.00896 0.01353 0.02228 2.19187 A6 1.71594 0.00006 0.00373 0.00716 0.01057 1.72651 A7 1.97749 0.00131 -0.01076 0.00070 -0.01113 1.96636 A8 1.67857 0.00017 -0.01620 -0.00841 -0.02404 1.65452 A9 1.32832 -0.00036 -0.01410 -0.01219 -0.02636 1.30195 A10 2.10993 -0.00149 0.00984 -0.01367 -0.00384 2.10609 A11 1.72556 0.00054 -0.00247 0.00707 0.00392 1.72947 A12 2.12284 0.00024 0.01280 0.00144 0.01404 2.13688 A13 1.62712 -0.00007 -0.00564 -0.00207 -0.00722 1.61990 A14 2.05042 0.00125 -0.02234 0.01224 -0.01050 2.03992 A15 1.35451 -0.00038 -0.01079 -0.00948 -0.02017 1.33434 A16 2.16320 -0.00115 0.00427 -0.00873 -0.00437 2.15883 A17 1.74032 0.00090 0.00289 0.01447 0.01662 1.75694 A18 2.12786 0.00070 0.01184 0.01070 0.02239 2.15025 A19 1.59923 0.00036 -0.00218 0.00164 -0.00016 1.59907 A20 1.99180 0.00046 -0.01550 -0.00193 -0.01773 1.97406 A21 1.37917 -0.00136 -0.01717 -0.01811 -0.03498 1.34419 A22 2.16124 -0.00050 0.00925 -0.00683 0.00230 2.16354 A23 2.15409 -0.00006 0.01004 0.00560 0.01506 2.16915 A24 1.72483 0.00007 -0.00118 0.00216 0.00066 1.72549 A25 1.96748 0.00057 -0.01817 0.00157 -0.01702 1.95046 A26 1.62399 0.00064 -0.00455 0.00443 0.00025 1.62424 A27 1.37151 -0.00128 -0.01805 -0.01796 -0.03581 1.33570 A28 2.17099 -0.00067 -0.00103 0.00834 0.00693 2.17792 A29 1.97528 0.00353 -0.01621 0.01935 0.00321 1.97849 A30 2.13674 -0.00286 0.01765 -0.02771 -0.00999 2.12675 A31 1.92315 0.00033 0.00182 0.00607 0.00781 1.93096 A32 1.91864 0.00216 -0.01372 0.02387 0.01007 1.92871 A33 1.85915 -0.00044 -0.00085 0.00380 0.00280 1.86195 A34 1.81145 0.00058 0.01282 0.01154 0.02411 1.83556 A35 1.76348 0.00134 0.01657 0.01715 0.03319 1.79668 A36 1.75739 0.00127 0.01589 0.01632 0.03146 1.78885 A37 1.77548 0.00014 0.00960 0.00618 0.01522 1.79070 D1 3.11961 -0.00066 -0.00767 -0.01340 -0.02134 3.09827 D2 -0.04994 0.00014 0.02291 0.00584 0.02872 -0.02122 D3 1.32559 -0.00025 0.00858 -0.00396 0.00394 1.32953 D4 0.00183 -0.00050 -0.02161 -0.01355 -0.03530 -0.03346 D5 3.11547 0.00030 0.00897 0.00568 0.01476 3.13024 D6 -1.79219 -0.00008 -0.00536 -0.00412 -0.01002 -1.80220 D7 0.02614 0.00014 0.00309 0.00186 0.00477 0.03091 D8 -3.09535 0.00034 -0.01101 0.00339 -0.00730 -3.10265 D9 -3.13747 -0.00008 0.01658 0.00158 0.01762 -3.11986 D10 0.02422 0.00012 0.00248 0.00312 0.00555 0.02977 D11 1.50269 -0.00046 -0.01385 -0.01371 -0.02761 1.47508 D12 -1.66460 0.00022 0.01481 0.00374 0.01847 -1.64613 D13 -0.07970 -0.00005 -0.00706 -0.01102 -0.01668 -0.09638 D14 -1.98138 -0.00071 0.01190 0.01512 0.02724 -1.95413 D15 2.13652 0.00159 0.01182 0.02990 0.04229 2.17881 D16 0.17256 0.00028 0.02015 0.02748 0.04785 0.22041 D17 0.00734 -0.00035 -0.00545 -0.00978 -0.01530 -0.00795 D18 1.72868 0.00041 -0.00496 0.00007 -0.00501 1.72366 D19 -3.10504 -0.00058 -0.02216 -0.01154 -0.03424 -3.13928 D20 -1.72387 -0.00023 0.00023 -0.00829 -0.00818 -1.73204 D21 -0.00253 0.00053 0.00072 0.00156 0.00211 -0.00042 D22 1.44694 -0.00046 -0.01648 -0.01004 -0.02712 1.41982 D23 -3.13498 -0.00012 0.01334 -0.00146 0.01252 -3.12246 D24 -1.41364 0.00064 0.01383 0.00839 0.02281 -1.39084 D25 0.03582 -0.00035 -0.00336 -0.00321 -0.00642 0.02941 D26 2.04781 -0.00095 -0.00261 -0.05649 -0.05908 1.98873 D27 -2.19151 0.00000 -0.01089 -0.03395 -0.04473 -2.23624 D28 -2.44928 -0.00064 -0.00705 -0.05202 -0.05966 -2.50894 D29 -0.40542 0.00031 -0.01533 -0.02947 -0.04530 -0.45072 D30 -1.09308 -0.00117 -0.02137 -0.06448 -0.08541 -1.17849 D31 0.95078 -0.00022 -0.02965 -0.04193 -0.07106 0.87972 D32 -1.92972 0.00017 0.00783 0.02841 0.03647 -1.89325 D33 2.22498 0.00162 -0.00060 0.04172 0.04136 2.26634 D34 0.17527 0.00031 0.02062 0.02825 0.04928 0.22456 D35 1.54258 0.00036 -0.01829 -0.00807 -0.02634 1.51624 D36 -1.59972 0.00058 0.00055 -0.00002 0.00049 -1.59923 D37 -0.07826 -0.00001 -0.00684 -0.01046 -0.01576 -0.09402 D38 1.94852 0.00020 -0.01415 -0.01275 -0.02737 1.92116 D39 -2.15544 -0.00076 -0.00983 -0.01911 -0.02925 -2.18469 D40 -0.16115 -0.00028 -0.02435 -0.02038 -0.04519 -0.20634 D41 -1.57903 -0.00012 0.01721 0.00269 0.02019 -1.55884 D42 1.58911 -0.00030 0.00146 0.00123 0.00293 1.59205 D43 0.07348 0.00002 0.00897 0.00729 0.01465 0.08813 D44 -3.12473 0.00034 -0.00128 0.00785 0.00694 -3.11779 D45 -0.00503 0.00019 0.01316 0.00675 0.02015 0.01512 D46 0.04849 -0.00045 -0.02661 -0.00681 -0.03365 0.01485 D47 -3.11499 -0.00059 -0.01217 -0.00791 -0.02044 -3.13542 D48 -1.38429 0.00104 -0.00515 0.01298 0.00834 -1.37595 D49 1.73541 0.00090 0.00929 0.01188 0.02155 1.75696 D50 -1.55163 0.00077 0.02324 0.01737 0.04060 -1.51103 D51 1.61845 0.00008 -0.00060 0.00432 0.00412 1.62257 D52 0.07345 0.00003 0.00897 0.00738 0.01477 0.08822 D53 1.97733 -0.00042 -0.01513 -0.01587 -0.03114 1.94618 D54 -2.12555 -0.00078 -0.00688 -0.02150 -0.02861 -2.15416 D55 -0.16066 -0.00028 -0.02425 -0.02029 -0.04495 -0.20562 Item Value Threshold Converged? Maximum Force 0.006668 0.000450 NO RMS Force 0.001604 0.000300 NO Maximum Displacement 0.161677 0.001800 NO RMS Displacement 0.052954 0.001200 NO Predicted change in Energy=-2.884345D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.637219 -0.704713 -0.284762 2 6 0 0.666807 -0.857442 -0.543892 3 6 0 2.117422 0.495850 1.688411 4 6 0 1.511549 1.675554 1.827014 5 6 0 -0.646007 1.776790 -0.165084 6 6 0 -1.274441 0.603054 -0.082338 7 1 0 -1.317408 -1.558588 -0.197649 8 1 0 2.012421 2.624557 1.703566 9 1 0 -1.123260 2.730093 0.007133 10 1 0 -2.341943 0.533947 0.157830 11 7 0 3.535996 0.422091 1.341218 12 1 0 4.074867 0.023709 2.111780 13 1 0 3.676103 -0.191909 0.537290 14 17 0 1.383810 -2.422355 -0.712416 15 1 0 1.389111 -0.051770 -0.651839 16 1 0 0.401447 1.890757 -0.404007 17 1 0 0.470045 1.777369 2.083668 18 1 0 1.586132 -0.452965 1.800941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338267 0.000000 3 C 3.594831 2.986446 0.000000 4 C 3.839594 3.570834 1.333415 0.000000 5 C 2.484403 2.967516 3.565500 2.938326 0.000000 6 C 1.468769 2.472756 3.827764 3.543674 1.333953 7 H 1.095147 2.132745 4.424477 4.749941 3.402438 8 H 4.696603 4.357299 2.131348 1.080147 3.358244 9 H 3.481284 4.047021 4.280252 3.371385 1.079915 10 H 2.153195 3.388356 4.714878 4.351879 2.127236 11 N 4.618357 3.663754 1.462304 2.430134 4.646860 12 H 5.336457 4.409523 2.057608 3.062725 5.526668 13 H 4.420802 3.266153 2.056108 3.136256 4.801015 14 Cl 2.686585 1.729580 3.849426 4.822643 4.696014 15 H 2.160346 1.087419 2.511393 3.023798 2.778897 16 H 2.798127 2.764522 3.044430 2.501220 1.080386 17 H 3.605027 3.726259 2.124233 1.077482 2.510470 18 H 3.058893 2.550883 1.093244 2.129986 3.717460 6 7 8 9 10 6 C 0.000000 7 H 2.165142 0.000000 8 H 4.251986 5.674600 0.000000 9 H 2.134281 4.297955 3.566724 0.000000 10 H 1.096366 2.356849 5.071533 2.516140 0.000000 11 N 5.019917 5.463217 2.702486 5.367990 5.996924 12 H 5.810757 6.075670 3.344359 6.226924 6.727089 13 H 5.052108 5.229064 3.472825 5.643851 6.073528 14 Cl 4.076322 2.882301 5.630581 5.775022 4.835110 15 H 2.801363 3.130820 3.619278 3.805919 3.862563 16 H 2.137814 3.859408 2.752375 1.788365 3.111717 17 H 3.018911 4.419050 1.800314 2.785373 3.627979 18 H 3.583964 3.694227 3.108431 4.548672 4.370765 11 12 13 14 15 11 N 0.000000 12 H 1.021204 0.000000 13 H 1.021238 1.638451 0.000000 14 Cl 4.115847 4.604465 3.433841 0.000000 15 H 2.967480 3.854423 2.581473 2.371365 0.000000 16 H 3.876621 4.827948 3.993359 4.434309 2.193243 17 H 3.433375 4.008847 4.067941 5.127449 3.416640 18 H 2.186101 2.552967 2.456205 3.199437 2.493172 16 17 18 16 H 0.000000 17 H 2.491203 0.000000 18 H 3.429040 2.509975 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 -1.020677 -1.411822 -0.333931 2 6 0 -1.034931 -0.227786 0.289620 3 6 0 1.506811 1.140517 -0.475981 4 6 0 2.455910 0.217745 -0.315676 5 6 0 1.126983 -2.236071 0.604379 6 6 0 0.062611 -2.392332 -0.184370 7 1 0 -1.823345 -1.723043 -1.010846 8 1 0 3.286513 0.324721 0.366506 9 1 0 1.926731 -2.956892 0.688261 10 1 0 -0.074941 -3.289313 -0.799613 11 7 0 1.536025 2.382432 0.295464 12 1 0 1.692044 3.183683 -0.318141 13 1 0 0.638759 2.537591 0.757813 14 17 0 -2.302497 0.920596 0.032824 15 1 0 -0.275455 0.133565 0.978896 16 1 0 1.299151 -1.372358 1.230151 17 1 0 2.475464 -0.709859 -0.863524 18 1 0 0.665116 1.003242 -1.160004 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4824317 1.2403157 0.7131341 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 217.0470432742 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\1st optimise to minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994176 -0.003593 0.001612 0.107694 Ang= -12.37 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) = 0.629372087201E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-08 -V/T= 1.0023 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 0.001796751 -0.000127370 -0.000868222 2 6 -0.002987460 -0.001328628 -0.000090089 3 6 0.003136384 0.000415988 0.000971416 4 6 0.004275232 -0.001036769 0.002534585 5 6 -0.002102082 0.002179602 -0.001316567 6 6 -0.001021735 -0.003523191 -0.000463302 7 1 0.001858769 -0.000951219 -0.000274375 8 1 0.002073464 0.000566340 0.000024346 9 1 -0.002032547 -0.000087567 -0.000235188 10 1 0.000936289 0.001941324 -0.000116851 11 7 -0.001138905 0.000309340 -0.000549731 12 1 -0.001331293 0.001773338 -0.000481624 13 1 -0.000567558 0.000143440 0.001327147 14 17 -0.002303364 0.000903504 0.000102231 15 1 0.000253580 0.001011636 -0.002247658 16 1 0.001363697 -0.000303581 -0.002090458 17 1 -0.001467552 -0.000629637 0.001857572 18 1 -0.000741669 -0.001256549 0.001916770 ------------------------------------------------------------------- Cartesian Forces: Max 0.004275232 RMS 0.001570890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003835290 RMS 0.001097822 Search for a local minimum. Step number 7 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -3.70D-03 DEPred=-2.88D-03 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 5.43D-01 DXNew= 2.4000D+00 1.6304D+00 Trust test= 1.28D+00 RLast= 5.43D-01 DXMaxT set to 1.63D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00602 0.01089 0.01161 0.02116 0.02155 Eigenvalues --- 0.02164 0.02390 0.02927 0.03397 0.03641 Eigenvalues --- 0.03917 0.04030 0.04229 0.04338 0.05713 Eigenvalues --- 0.06346 0.06483 0.08413 0.08888 0.09518 Eigenvalues --- 0.11562 0.11708 0.12290 0.12752 0.13037 Eigenvalues --- 0.15357 0.15870 0.16025 0.16055 0.16679 Eigenvalues --- 0.16852 0.20394 0.29887 0.32768 0.33047 Eigenvalues --- 0.33750 0.33971 0.34803 0.35984 0.37214 Eigenvalues --- 0.37221 0.37467 0.43481 0.45356 0.47454 Eigenvalues --- 0.47687 0.48671 0.74882 RFO step: Lambda=-2.12491727D-03 EMin= 6.01879012D-03 Quartic linear search produced a step of 0.93732. Iteration 1 RMS(Cart)= 0.06207219 RMS(Int)= 0.01780189 Iteration 2 RMS(Cart)= 0.01726481 RMS(Int)= 0.00053467 Iteration 3 RMS(Cart)= 0.00006956 RMS(Int)= 0.00053267 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00053267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52896 -0.00384 0.00321 -0.01358 -0.01016 2.51880 R2 2.77557 0.00004 0.01087 -0.00732 0.00374 2.77931 R3 2.06953 -0.00043 0.00666 -0.00467 0.00199 2.07152 R4 3.26843 -0.00178 0.00411 -0.00257 0.00154 3.26998 R5 2.05493 0.00159 -0.01573 0.00793 -0.00777 2.04715 R6 4.82047 0.00202 0.22216 0.06686 0.28908 5.10955 R7 2.51979 -0.00174 -0.00970 0.00548 -0.00440 2.51539 R8 2.76335 -0.00313 0.02050 -0.02798 -0.00748 2.75587 R9 4.74584 0.00187 0.20953 0.06312 0.27238 5.01823 R10 2.06593 0.00207 -0.01305 0.00976 -0.00297 2.06296 R11 2.04118 0.00146 -0.00035 0.00673 0.00638 2.04756 R12 4.72662 0.00225 0.23035 0.07442 0.30471 5.03133 R13 2.03615 0.00272 -0.01595 0.01318 -0.00272 2.03342 R14 2.52081 0.00138 -0.00613 0.00773 0.00161 2.52241 R15 2.04074 0.00078 0.00078 0.00333 0.00410 2.04485 R16 2.04163 0.00257 -0.01677 0.01267 -0.00411 2.03752 R17 4.74410 0.00256 0.23256 0.07576 0.30830 5.05240 R18 2.07183 -0.00106 0.00421 -0.00497 -0.00076 2.07107 R19 1.92979 -0.00176 0.00022 -0.00516 -0.00493 1.92486 R20 1.92986 -0.00121 0.00274 -0.00507 -0.00233 1.92753 A1 2.15441 0.00021 0.00980 0.00291 0.01255 2.16697 A2 2.13131 -0.00223 -0.00959 -0.01010 -0.01968 2.11163 A3 1.99742 0.00203 -0.00004 0.00719 0.00716 2.00458 A4 2.12477 -0.00236 -0.01035 -0.01363 -0.02416 2.10061 A5 2.19187 0.00075 0.02088 0.00390 0.02484 2.21671 A6 1.72651 0.00054 0.00991 0.01361 0.02319 1.74970 A7 1.96636 0.00163 -0.01043 0.01009 -0.00132 1.96504 A8 1.65452 0.00048 -0.02253 0.00800 -0.01358 1.64095 A9 1.30195 0.00000 -0.02471 -0.00186 -0.02673 1.27522 A10 2.10609 -0.00181 -0.00360 -0.01515 -0.01868 2.08741 A11 1.72947 0.00004 0.00367 -0.00026 0.00227 1.73174 A12 2.13688 0.00017 0.01316 0.00736 0.02035 2.15723 A13 1.61990 0.00041 -0.00677 0.00449 -0.00146 1.61844 A14 2.03992 0.00164 -0.00984 0.00781 -0.00250 2.03742 A15 1.33434 -0.00001 -0.01891 -0.00043 -0.01910 1.31524 A16 2.15883 -0.00051 -0.00410 -0.00584 -0.00977 2.14906 A17 1.75694 -0.00023 0.01558 -0.00074 0.01386 1.77079 A18 2.15025 -0.00091 0.02099 -0.00410 0.01670 2.16694 A19 1.59907 0.00055 -0.00015 0.00634 0.00687 1.60594 A20 1.97406 0.00143 -0.01662 0.00997 -0.00694 1.96713 A21 1.34419 -0.00026 -0.03279 -0.00731 -0.03965 1.30454 A22 2.16354 -0.00086 0.00216 -0.01203 -0.00990 2.15365 A23 2.16915 -0.00066 0.01412 0.00163 0.01517 2.18432 A24 1.72549 0.00006 0.00061 0.00811 0.00819 1.73368 A25 1.95046 0.00153 -0.01595 0.01049 -0.00566 1.94480 A26 1.62424 0.00073 0.00023 0.01251 0.01333 1.63757 A27 1.33570 -0.00037 -0.03357 -0.00777 -0.04102 1.29467 A28 2.17792 -0.00002 0.00650 0.00506 0.01123 2.18914 A29 1.97849 0.00196 0.00301 0.00324 0.00637 1.98485 A30 2.12675 -0.00194 -0.00936 -0.00832 -0.01756 2.10919 A31 1.93096 -0.00096 0.00732 -0.01524 -0.00800 1.92296 A32 1.92871 -0.00055 0.00944 -0.01982 -0.01046 1.91825 A33 1.86195 0.00074 0.00262 0.00326 0.00572 1.86767 A34 1.83556 0.00012 0.02260 0.00170 0.02392 1.85948 A35 1.79668 0.00045 0.03111 0.00730 0.03762 1.83429 A36 1.78885 0.00024 0.02949 0.00642 0.03500 1.82385 A37 1.79070 -0.00009 0.01427 -0.00074 0.01269 1.80339 D1 3.09827 0.00042 -0.02000 0.01539 -0.00492 3.09335 D2 -0.02122 -0.00021 0.02692 -0.00666 0.01996 -0.00125 D3 1.32953 0.00016 0.00369 0.00056 0.00343 1.33296 D4 -0.03346 0.00038 -0.03309 0.01529 -0.01780 -0.05126 D5 3.13024 -0.00025 0.01384 -0.00675 0.00708 3.13732 D6 -1.80220 0.00012 -0.00939 0.00047 -0.00945 -1.81165 D7 0.03091 -0.00004 0.00447 -0.00285 0.00126 0.03217 D8 -3.10265 0.00001 -0.00684 -0.00066 -0.00769 -3.11034 D9 -3.11986 -0.00003 0.01651 -0.00285 0.01329 -3.10656 D10 0.02977 0.00002 0.00520 -0.00066 0.00434 0.03411 D11 1.47508 0.00046 -0.02588 0.01204 -0.01388 1.46120 D12 -1.64613 -0.00008 0.01731 -0.00802 0.00966 -1.63648 D13 -0.09638 -0.00001 -0.01564 -0.00271 -0.01664 -0.11302 D14 -1.95413 -0.00079 0.02553 0.00709 0.03292 -1.92122 D15 2.17881 0.00143 0.03964 0.01646 0.05666 2.23547 D16 0.22041 -0.00013 0.04485 0.00806 0.05326 0.27367 D17 -0.00795 -0.00015 -0.01434 -0.00344 -0.01768 -0.02563 D18 1.72366 0.00021 -0.00470 0.00214 -0.00247 1.72119 D19 -3.13928 -0.00033 -0.03209 -0.00746 -0.03993 3.10398 D20 -1.73204 -0.00021 -0.00766 -0.00478 -0.01265 -1.74469 D21 -0.00042 0.00016 0.00197 0.00080 0.00256 0.00213 D22 1.41982 -0.00039 -0.02542 -0.00879 -0.03490 1.38492 D23 -3.12246 -0.00023 0.01174 -0.00445 0.00792 -3.11453 D24 -1.39084 0.00014 0.02138 0.00113 0.02313 -1.36771 D25 0.02941 -0.00040 -0.00601 -0.00847 -0.01433 0.01508 D26 1.98873 -0.00057 -0.05538 -0.08798 -0.14323 1.84551 D27 -2.23624 -0.00060 -0.04192 -0.10581 -0.14752 -2.38376 D28 -2.50894 -0.00059 -0.05592 -0.08823 -0.14474 -2.65367 D29 -0.45072 -0.00062 -0.04247 -0.10606 -0.14902 -0.59975 D30 -1.17849 -0.00052 -0.08006 -0.08700 -0.16673 -1.34523 D31 0.87972 -0.00054 -0.06661 -0.10483 -0.17102 0.70870 D32 -1.89325 -0.00029 0.03418 0.00079 0.03536 -1.85790 D33 2.26634 0.00147 0.03877 0.01537 0.05446 2.32080 D34 0.22456 -0.00012 0.04619 0.00839 0.05527 0.27982 D35 1.51624 0.00003 -0.02469 -0.00463 -0.02940 1.48684 D36 -1.59923 0.00000 0.00046 -0.00527 -0.00423 -1.60346 D37 -0.09402 0.00002 -0.01477 -0.00246 -0.01521 -0.10923 D38 1.92116 -0.00058 -0.02565 -0.01374 -0.04008 1.88108 D39 -2.18469 -0.00101 -0.02742 -0.01830 -0.04600 -2.23069 D40 -0.20634 0.00034 -0.04235 -0.00906 -0.05206 -0.25840 D41 -1.55884 0.00019 0.01893 0.00775 0.02715 -1.53169 D42 1.59205 0.00004 0.00275 0.00419 0.00698 1.59903 D43 0.08813 -0.00008 0.01373 0.00294 0.01482 0.10295 D44 -3.11779 -0.00029 0.00650 -0.00694 -0.00003 -3.11782 D45 0.01512 -0.00032 0.01888 -0.00925 0.00964 0.02476 D46 0.01485 -0.00001 -0.03154 0.00703 -0.02465 -0.00981 D47 -3.13542 -0.00005 -0.01915 0.00472 -0.01499 3.13277 D48 -1.37595 0.00042 0.00781 0.01099 0.01941 -1.35654 D49 1.75696 0.00039 0.02020 0.00868 0.02907 1.78603 D50 -1.51103 -0.00004 0.03805 -0.00137 0.03694 -1.47409 D51 1.62257 0.00020 0.00386 0.01101 0.01481 1.63738 D52 0.08822 -0.00007 0.01385 0.00300 0.01508 0.10331 D53 1.94618 -0.00035 -0.02919 -0.00901 -0.03843 1.90775 D54 -2.15416 -0.00106 -0.02682 -0.01709 -0.04394 -2.19810 D55 -0.20562 0.00036 -0.04214 -0.00896 -0.05167 -0.25729 Item Value Threshold Converged? Maximum Force 0.003835 0.000450 NO RMS Force 0.001098 0.000300 NO Maximum Displacement 0.304172 0.001800 NO RMS Displacement 0.075896 0.001200 NO Predicted change in Energy=-1.488896D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.682607 -0.710003 -0.332546 2 6 0 0.612144 -0.873222 -0.603798 3 6 0 2.187254 0.493170 1.744681 4 6 0 1.587410 1.671902 1.894913 5 6 0 -0.714496 1.781003 -0.211262 6 6 0 -1.324288 0.596842 -0.123993 7 1 0 -1.355318 -1.571739 -0.251739 8 1 0 2.099663 2.617859 1.765367 9 1 0 -1.214695 2.723287 -0.030117 10 1 0 -2.390836 0.530553 0.119357 11 7 0 3.592409 0.444139 1.357506 12 1 0 4.168200 0.184670 2.156676 13 1 0 3.731437 -0.271932 0.644536 14 17 0 1.279181 -2.462135 -0.760935 15 1 0 1.359414 -0.095970 -0.708773 16 1 0 0.329560 1.926418 -0.437845 17 1 0 0.548006 1.793268 2.145464 18 1 0 1.672995 -0.464080 1.849372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332890 0.000000 3 C 3.741470 3.140598 0.000000 4 C 3.973414 3.697615 1.331086 0.000000 5 C 2.494161 2.993153 3.728857 3.121962 0.000000 6 C 1.470746 2.478118 3.979147 3.702664 1.334804 7 H 1.096202 2.117257 4.560631 4.877393 3.413674 8 H 4.818395 4.473623 2.126594 1.083522 3.539333 9 H 3.487415 4.074473 4.438083 3.558503 1.082087 10 H 2.158991 3.392849 4.858187 4.503523 2.117321 11 N 4.739628 3.803174 1.458345 2.411685 4.774690 12 H 5.525123 4.624380 2.046719 2.990126 5.656512 13 H 4.542067 3.413191 2.044554 3.152583 4.971242 14 Cl 2.664976 1.730398 3.979515 4.923291 4.720287 15 H 2.165279 1.083307 2.655530 3.155397 2.841064 16 H 2.826002 2.818755 3.204473 2.662466 1.078211 17 H 3.731127 3.830500 2.130261 1.076042 2.673615 18 H 3.220264 2.703857 1.091673 2.138181 3.871268 6 7 8 9 10 6 C 0.000000 7 H 2.172561 0.000000 8 H 4.402003 5.792956 0.000000 9 H 2.131336 4.303038 3.770921 0.000000 10 H 1.095964 2.372686 5.218312 2.492735 0.000000 11 N 5.137321 5.579734 2.668276 5.498023 6.110622 12 H 5.961439 6.276518 3.217511 6.340520 6.876863 13 H 5.187076 5.326150 3.502833 5.821573 6.196936 14 Cl 4.067074 2.827132 5.732515 5.800183 4.816651 15 H 2.832704 3.123547 3.746225 3.877476 3.891363 16 H 2.145109 3.887229 2.909553 1.784928 3.107969 17 H 3.176060 4.548900 1.797794 2.950458 3.786338 18 H 3.742115 3.848669 3.112467 4.693670 4.527357 11 12 13 14 15 11 N 0.000000 12 H 1.018593 0.000000 13 H 1.020006 1.638845 0.000000 14 Cl 4.276125 4.885126 3.575737 0.000000 15 H 3.089902 4.022292 2.736585 2.368100 0.000000 16 H 4.008319 4.949786 4.192500 4.501730 2.285619 17 H 3.421902 3.961504 4.080694 5.204828 3.517708 18 H 2.179666 2.596413 2.392851 3.310743 2.603448 16 17 18 16 H 0.000000 17 H 2.595946 0.000000 18 H 3.570806 2.539466 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 -1.391443 -1.097232 -0.329077 2 6 0 -1.101851 0.037171 0.307995 3 6 0 1.848766 0.767231 -0.482086 4 6 0 2.515834 -0.375323 -0.335870 5 6 0 0.440560 -2.511154 0.601205 6 6 0 -0.618624 -2.341160 -0.193107 7 1 0 -2.251004 -1.160540 -1.006429 8 1 0 3.339666 -0.495537 0.357579 9 1 0 0.998688 -3.436341 0.659813 10 1 0 -0.989503 -3.161266 -0.818416 11 7 0 2.203220 1.918562 0.339844 12 1 0 2.707113 2.606329 -0.217471 13 1 0 1.357446 2.374122 0.682692 14 17 0 -2.036756 1.464659 0.020754 15 1 0 -0.283951 0.207214 0.997690 16 1 0 0.867548 -1.752543 1.237388 17 1 0 2.294586 -1.277785 -0.878528 18 1 0 1.002268 0.890013 -1.160404 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4364491 1.1747418 0.6818802 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 214.8429262932 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\1st optimise to minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991181 -0.003983 0.002458 0.132432 Ang= -15.23 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) = 0.605829368994E-01 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 1.0022 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 -0.005425450 0.003521437 -0.000052741 2 6 0.003025624 -0.002363133 0.001665911 3 6 0.001309562 -0.000040547 -0.001370102 4 6 0.000857878 0.003057384 0.000898928 5 6 -0.001598602 0.001353383 0.001983122 6 6 0.000550349 -0.002879236 -0.001431801 7 1 0.000151453 0.000137998 0.000418801 8 1 0.001238107 -0.000280136 0.000355386 9 1 -0.001593805 -0.000643116 -0.000750417 10 1 0.000568375 0.000488101 -0.000093641 11 7 -0.000252122 -0.002319272 -0.000594670 12 1 0.001071830 0.001901492 -0.000200153 13 1 0.001184008 -0.000334788 0.000728336 14 17 -0.000000036 -0.000833570 -0.000830054 15 1 0.000828201 0.002840961 -0.001658676 16 1 0.002059303 -0.001400435 -0.001841233 17 1 -0.001795822 -0.001414694 0.001742281 18 1 -0.002178853 -0.000791827 0.001030722 ------------------------------------------------------------------- Cartesian Forces: Max 0.005425450 RMS 0.001659268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003962847 RMS 0.000885539 Search for a local minimum. Step number 8 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 DE= -2.35D-03 DEPred=-1.49D-03 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 7.35D-01 DXNew= 2.7421D+00 2.2051D+00 Trust test= 1.58D+00 RLast= 7.35D-01 DXMaxT set to 2.21D+00 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00266 0.01052 0.01293 0.02105 0.02156 Eigenvalues --- 0.02164 0.02377 0.02954 0.03379 0.03582 Eigenvalues --- 0.03883 0.03998 0.04297 0.04433 0.05513 Eigenvalues --- 0.06157 0.06476 0.08437 0.08974 0.09625 Eigenvalues --- 0.11563 0.11844 0.12165 0.12757 0.13235 Eigenvalues --- 0.15335 0.15932 0.16054 0.16559 0.16683 Eigenvalues --- 0.16877 0.20505 0.29864 0.32383 0.33167 Eigenvalues --- 0.33749 0.33932 0.34991 0.35989 0.37211 Eigenvalues --- 0.37235 0.38586 0.43772 0.45996 0.47494 Eigenvalues --- 0.47847 0.48952 0.77307 RFO step: Lambda=-2.24669309D-03 EMin= 2.65592891D-03 Quartic linear search produced a step of 0.83532. Iteration 1 RMS(Cart)= 0.07370122 RMS(Int)= 0.02926366 Iteration 2 RMS(Cart)= 0.03002561 RMS(Int)= 0.00102009 Iteration 3 RMS(Cart)= 0.00090067 RMS(Int)= 0.00039744 Iteration 4 RMS(Cart)= 0.00000142 RMS(Int)= 0.00039743 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51880 0.00396 -0.00849 0.01231 0.00394 2.52273 R2 2.77931 -0.00320 0.00312 -0.01090 -0.00782 2.77149 R3 2.07152 -0.00017 0.00167 -0.00009 0.00157 2.07309 R4 3.26998 0.00084 0.00129 0.00652 0.00781 3.27779 R5 2.04715 0.00241 -0.00649 0.00597 -0.00048 2.04667 R6 5.10955 0.00051 0.24147 0.06104 0.30269 5.41224 R7 2.51539 0.00164 -0.00368 0.00246 -0.00118 2.51421 R8 2.75587 0.00197 -0.00625 0.01356 0.00731 2.76318 R9 5.01823 0.00033 0.22752 0.05603 0.28321 5.30144 R10 2.06296 0.00191 -0.00248 0.00374 0.00160 2.06456 R11 2.04756 0.00030 0.00533 -0.00031 0.00502 2.05258 R12 5.03133 0.00081 0.25453 0.06953 0.32411 5.35544 R13 2.03342 0.00248 -0.00227 0.00472 0.00247 2.03589 R14 2.52241 -0.00045 0.00134 -0.00338 -0.00219 2.52022 R15 2.04485 0.00005 0.00343 -0.00023 0.00320 2.04805 R16 2.03752 0.00262 -0.00343 0.00498 0.00154 2.03907 R17 5.05240 0.00119 0.25753 0.07464 0.33215 5.38455 R18 2.07107 -0.00060 -0.00063 -0.00102 -0.00165 2.06942 R19 1.92486 -0.00004 -0.00412 0.00124 -0.00288 1.92198 R20 1.92753 -0.00011 -0.00194 0.00084 -0.00110 1.92643 A1 2.16697 0.00036 0.01049 0.00094 0.01117 2.17813 A2 2.11163 -0.00013 -0.01644 0.00428 -0.01206 2.09957 A3 2.00458 -0.00023 0.00598 -0.00520 0.00089 2.00547 A4 2.10061 -0.00011 -0.02018 0.00382 -0.01645 2.08416 A5 2.21671 -0.00037 0.02075 -0.00264 0.01843 2.23514 A6 1.74970 0.00011 0.01937 0.01214 0.03116 1.78086 A7 1.96504 0.00052 -0.00110 -0.00012 -0.00167 1.96337 A8 1.64095 0.00053 -0.01134 0.01042 0.00007 1.64102 A9 1.27522 0.00028 -0.02233 0.00012 -0.02246 1.25276 A10 2.08741 0.00017 -0.01560 0.00741 -0.00829 2.07913 A11 1.73174 -0.00023 0.00190 -0.00456 -0.00344 1.72830 A12 2.15723 -0.00094 0.01700 -0.01357 0.00352 2.16075 A13 1.61844 0.00019 -0.00122 0.00729 0.00667 1.62511 A14 2.03742 0.00078 -0.00209 0.00647 0.00406 2.04148 A15 1.31524 0.00035 -0.01595 0.00250 -0.01327 1.30196 A16 2.14906 -0.00062 -0.00816 -0.00185 -0.01005 2.13901 A17 1.77079 -0.00027 0.01157 -0.00514 0.00576 1.77655 A18 2.16694 -0.00056 0.01395 -0.00764 0.00619 2.17313 A19 1.60594 0.00064 0.00574 0.00984 0.01615 1.62209 A20 1.96713 0.00118 -0.00579 0.00949 0.00356 1.97069 A21 1.30454 0.00004 -0.03312 -0.00309 -0.03581 1.26872 A22 2.15365 -0.00116 -0.00827 -0.00542 -0.01375 2.13989 A23 2.18432 -0.00016 0.01268 -0.00475 0.00760 2.19192 A24 1.73368 0.00037 0.00684 0.01069 0.01689 1.75056 A25 1.94480 0.00135 -0.00473 0.01077 0.00623 1.95103 A26 1.63757 0.00073 0.01114 0.01446 0.02625 1.66382 A27 1.29467 -0.00013 -0.03427 -0.00540 -0.03934 1.25533 A28 2.18914 0.00046 0.00938 -0.00064 0.00823 2.19737 A29 1.98485 0.00024 0.00532 -0.00001 0.00555 1.99041 A30 2.10919 -0.00070 -0.01467 0.00065 -0.01378 2.09540 A31 1.92296 0.00172 -0.00668 0.02734 0.02036 1.94332 A32 1.91825 0.00164 -0.00874 0.02458 0.01555 1.93380 A33 1.86767 -0.00082 0.00478 0.00504 0.00926 1.87693 A34 1.85948 -0.00033 0.01998 0.00137 0.02135 1.88083 A35 1.83429 0.00018 0.03142 0.00723 0.03811 1.87240 A36 1.82385 0.00002 0.02924 0.00445 0.03307 1.85692 A37 1.80339 -0.00021 0.01060 -0.00049 0.00961 1.81300 D1 3.09335 0.00061 -0.00411 0.01469 0.00999 3.10334 D2 -0.00125 -0.00049 0.01668 -0.01559 0.00051 -0.00075 D3 1.33296 -0.00006 0.00287 -0.00657 -0.00439 1.32857 D4 -0.05126 0.00075 -0.01487 0.02402 0.00889 -0.04237 D5 3.13732 -0.00035 0.00592 -0.00626 -0.00059 3.13673 D6 -1.81165 0.00008 -0.00789 0.00276 -0.00549 -1.81714 D7 0.03217 -0.00005 0.00106 -0.00133 -0.00074 0.03143 D8 -3.11034 0.00002 -0.00642 0.00333 -0.00324 -3.11358 D9 -3.10656 -0.00018 0.01110 -0.01016 0.00033 -3.10624 D10 0.03411 -0.00012 0.00362 -0.00550 -0.00217 0.03194 D11 1.46120 0.00059 -0.01159 0.02354 0.01171 1.47291 D12 -1.63648 -0.00043 0.00807 -0.00485 0.00316 -1.63332 D13 -0.11302 0.00013 -0.01390 0.00702 -0.00590 -0.11892 D14 -1.92122 -0.00012 0.02750 -0.00915 0.01851 -1.90271 D15 2.23547 -0.00017 0.04733 -0.01815 0.02925 2.26472 D16 0.27367 -0.00054 0.04449 -0.01489 0.02981 0.30347 D17 -0.02563 0.00001 -0.01477 0.00104 -0.01363 -0.03926 D18 1.72119 0.00041 -0.00207 0.00901 0.00699 1.72819 D19 3.10398 0.00024 -0.03335 0.00133 -0.03226 3.07172 D20 -1.74469 -0.00012 -0.01057 -0.00665 -0.01737 -1.76206 D21 0.00213 0.00028 0.00214 0.00132 0.00326 0.00539 D22 1.38492 0.00011 -0.02915 -0.00636 -0.03600 1.34892 D23 -3.11453 -0.00036 0.00662 -0.00631 0.00074 -3.11380 D24 -1.36771 0.00004 0.01932 0.00167 0.02136 -1.34635 D25 0.01508 -0.00013 -0.01197 -0.00602 -0.01789 -0.00282 D26 1.84551 -0.00142 -0.11964 -0.17541 -0.29502 1.55049 D27 -2.38376 -0.00041 -0.12322 -0.13793 -0.26082 -2.64458 D28 -2.65367 -0.00155 -0.12090 -0.17512 -0.29654 -2.95021 D29 -0.59975 -0.00053 -0.12448 -0.13764 -0.26234 -0.86209 D30 -1.34523 -0.00113 -0.13928 -0.16916 -0.30840 -1.65362 D31 0.70870 -0.00011 -0.14286 -0.13168 -0.27420 0.43450 D32 -1.85790 0.00035 0.02953 -0.00202 0.02746 -1.83043 D33 2.32080 0.00017 0.04549 -0.01049 0.03504 2.35584 D34 0.27982 -0.00056 0.04617 -0.01504 0.03160 0.31142 D35 1.48684 0.00027 -0.02456 0.00617 -0.01860 1.46824 D36 -1.60346 -0.00008 -0.00353 -0.00103 -0.00417 -1.60763 D37 -0.10923 0.00009 -0.01271 0.00679 -0.00468 -0.11391 D38 1.88108 0.00020 -0.03348 0.00701 -0.02670 1.85437 D39 -2.23069 -0.00032 -0.03842 0.00682 -0.03154 -2.26223 D40 -0.25840 0.00072 -0.04348 0.01415 -0.02988 -0.28827 D41 -1.53169 0.00000 0.02268 -0.00028 0.02279 -1.50890 D42 1.59903 0.00020 0.00583 -0.00007 0.00566 1.60469 D43 0.10295 -0.00018 0.01238 -0.00689 0.00442 0.10736 D44 -3.11782 -0.00054 -0.00002 -0.00993 -0.00937 -3.12719 D45 0.02476 -0.00061 0.00805 -0.01489 -0.00675 0.01801 D46 -0.00981 0.00037 -0.02059 0.01451 -0.00609 -0.01589 D47 3.13277 0.00030 -0.01252 0.00955 -0.00346 3.12931 D48 -1.35654 0.00028 0.01621 0.01382 0.03051 -1.32603 D49 1.78603 0.00020 0.02429 0.00886 0.03313 1.81917 D50 -1.47409 -0.00060 0.03085 -0.01772 0.01373 -1.46037 D51 1.63738 0.00018 0.01237 0.00396 0.01636 1.65374 D52 0.10331 -0.00018 0.01260 -0.00677 0.00485 0.10816 D53 1.90775 0.00048 -0.03210 0.00692 -0.02564 1.88211 D54 -2.19810 -0.00046 -0.03671 0.00698 -0.02928 -2.22738 D55 -0.25729 0.00074 -0.04316 0.01437 -0.02926 -0.28655 Item Value Threshold Converged? Maximum Force 0.003963 0.000450 NO RMS Force 0.000886 0.000300 NO Maximum Displacement 0.520721 0.001800 NO RMS Displacement 0.102269 0.001200 NO Predicted change in Energy=-1.187211D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.752403 -0.709456 -0.391030 2 6 0 0.542461 -0.886021 -0.663619 3 6 0 2.267341 0.481001 1.796719 4 6 0 1.674619 1.660274 1.964433 5 6 0 -0.792367 1.781005 -0.251839 6 6 0 -1.392388 0.592416 -0.175418 7 1 0 -1.425122 -1.572853 -0.317006 8 1 0 2.199261 2.602158 1.832570 9 1 0 -1.315729 2.712256 -0.068967 10 1 0 -2.459210 0.530922 0.064020 11 7 0 3.665952 0.441437 1.372000 12 1 0 4.295910 0.460223 2.170263 13 1 0 3.860820 -0.410289 0.846821 14 17 0 1.164670 -2.495792 -0.837082 15 1 0 1.311686 -0.130901 -0.768932 16 1 0 0.251675 1.944512 -0.469879 17 1 0 0.634813 1.790754 2.214341 18 1 0 1.753443 -0.477616 1.899470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334973 0.000000 3 C 3.914369 3.301094 0.000000 4 C 4.129680 3.830412 1.330463 0.000000 5 C 2.494668 3.010707 3.904922 3.318502 0.000000 6 C 1.466609 2.483498 4.158769 3.889192 1.333645 7 H 1.097034 2.112644 4.724450 5.026576 3.413648 8 H 4.962208 4.598189 2.122552 1.086178 3.737498 9 H 3.482697 4.093175 4.614941 3.766107 1.083780 10 H 2.158426 3.398120 5.034385 4.687808 2.107330 11 N 4.894353 3.957535 1.462212 2.408724 4.930305 12 H 5.780470 4.891998 2.062780 2.890269 5.788057 13 H 4.785771 3.676854 2.058125 3.211816 5.259370 14 Cl 2.658030 1.734531 4.124814 5.037997 4.739567 15 H 2.176694 1.083052 2.805400 3.288056 2.889604 16 H 2.838651 2.852018 3.367825 2.833979 1.079027 17 H 3.868252 3.931451 2.134247 1.077346 2.849382 18 H 3.402852 2.864035 1.092518 2.140329 4.026245 6 7 8 9 10 6 C 0.000000 7 H 2.170140 0.000000 8 H 4.579413 5.931909 0.000000 9 H 2.123895 4.293676 3.997890 0.000000 10 H 1.095090 2.374951 5.396215 2.466465 0.000000 11 N 5.291891 5.729672 2.651797 5.661286 6.263899 12 H 6.154384 6.561259 3.016266 6.447969 7.076222 13 H 5.444868 5.535994 3.578731 6.114379 6.437503 14 Cl 4.063665 2.798092 5.846924 5.819463 4.806817 15 H 2.861374 3.126272 3.876238 3.934057 3.918096 16 H 2.148910 3.899599 3.086562 1.790787 3.103576 17 H 3.355072 4.686672 1.803226 3.141222 3.972913 18 H 3.917446 4.026858 3.112594 4.844569 4.704516 11 12 13 14 15 11 N 0.000000 12 H 1.017067 0.000000 13 H 1.019423 1.642740 0.000000 14 Cl 4.445646 5.252316 3.801852 0.000000 15 H 3.233223 4.230118 3.030974 2.370436 0.000000 16 H 4.160414 5.052653 4.506076 4.548044 2.349552 17 H 3.423156 3.895624 4.137852 5.288327 3.612594 18 H 2.186453 2.723419 2.356617 3.450855 2.726854 16 17 18 16 H 0.000000 17 H 2.715782 0.000000 18 H 3.706188 2.548721 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 -1.604501 -0.858529 -0.324649 2 6 0 -1.124440 0.210799 0.314281 3 6 0 2.065559 0.493028 -0.486644 4 6 0 2.523634 -0.748731 -0.351238 5 6 0 -0.066856 -2.593943 0.595870 6 6 0 -1.073374 -2.219411 -0.194862 7 1 0 -2.460407 -0.759463 -1.003689 8 1 0 3.308970 -1.008521 0.352707 9 1 0 0.291833 -3.615678 0.640350 10 1 0 -1.583621 -2.959052 -0.820803 11 7 0 2.600304 1.546736 0.374641 12 1 0 3.422748 1.980191 -0.037823 13 1 0 1.907725 2.280125 0.521945 14 17 0 -1.825060 1.768704 0.013179 15 1 0 -0.295555 0.256690 1.009871 16 1 0 0.503183 -1.941059 1.238596 17 1 0 2.148951 -1.600196 -0.894650 18 1 0 1.259933 0.772573 -1.169591 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4025789 1.0939879 0.6472035 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 212.3622310379 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\1st optimise to minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996391 -0.002313 0.002796 0.084809 Ang= -9.74 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) = 0.583849223440E-01 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 1.0022 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 -0.001686163 0.001585224 -0.000564073 2 6 0.000927972 -0.003010341 0.002029193 3 6 0.008820318 -0.001775685 -0.003495528 4 6 -0.000677404 0.005769783 0.000076362 5 6 -0.000152749 0.003448172 0.002247086 6 6 -0.000049839 -0.002060000 -0.001148104 7 1 -0.000384741 0.000454651 0.000512102 8 1 -0.000377908 -0.000993421 0.000859452 9 1 -0.000366952 -0.000588202 -0.000771712 10 1 -0.000350460 -0.000585821 0.000011534 11 7 -0.006519415 -0.004756388 0.001132062 12 1 -0.000191737 0.002659431 -0.000821386 13 1 0.000371510 0.000228869 0.001823832 14 17 0.000485024 -0.000053359 -0.000743332 15 1 0.000206993 0.002925222 -0.000599763 16 1 0.001407040 -0.001753460 -0.001135007 17 1 -0.000449653 -0.001587704 0.001428306 18 1 -0.001011837 0.000093028 -0.000841023 ------------------------------------------------------------------- Cartesian Forces: Max 0.008820318 RMS 0.002250508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006633341 RMS 0.000946691 Search for a local minimum. Step number 9 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -2.20D-03 DEPred=-1.19D-03 R= 1.85D+00 TightC=F SS= 1.41D+00 RLast= 9.48D-01 DXNew= 3.7085D+00 2.8440D+00 Trust test= 1.85D+00 RLast= 9.48D-01 DXMaxT set to 2.84D+00 ITU= 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00035 0.01009 0.01627 0.02097 0.02156 Eigenvalues --- 0.02158 0.02361 0.02948 0.03364 0.03495 Eigenvalues --- 0.03858 0.03957 0.04120 0.04206 0.05357 Eigenvalues --- 0.06023 0.06496 0.08442 0.09061 0.09763 Eigenvalues --- 0.11501 0.11916 0.12233 0.12758 0.13420 Eigenvalues --- 0.15795 0.16051 0.16081 0.16630 0.16852 Eigenvalues --- 0.17406 0.20584 0.29830 0.32423 0.33257 Eigenvalues --- 0.33771 0.33915 0.35169 0.36108 0.37234 Eigenvalues --- 0.37454 0.42489 0.43908 0.46504 0.47546 Eigenvalues --- 0.47818 0.60038 0.76697 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-4.67532789D-04. DidBck=F Rises=F RFO-DIIS coefs: 3.79721 -2.79721 Maximum step size ( 2.844) exceeded in Quadratic search. -- Step size scaled by 0.721 Iteration 1 RMS(Cart)= 0.12818587 RMS(Int)= 0.37923035 Iteration 2 RMS(Cart)= 0.06187281 RMS(Int)= 0.31926537 Iteration 3 RMS(Cart)= 0.06111392 RMS(Int)= 0.25947622 Iteration 4 RMS(Cart)= 0.06048936 RMS(Int)= 0.19985675 Iteration 5 RMS(Cart)= 0.05986475 RMS(Int)= 0.14053439 Iteration 6 RMS(Cart)= 0.05923286 RMS(Int)= 0.08204361 Iteration 7 RMS(Cart)= 0.05440229 RMS(Int)= 0.02840181 Iteration 8 RMS(Cart)= 0.02691432 RMS(Int)= 0.00375872 Iteration 9 RMS(Cart)= 0.00158931 RMS(Int)= 0.00340922 Iteration 10 RMS(Cart)= 0.00000633 RMS(Int)= 0.00340922 Iteration 11 RMS(Cart)= 0.00000005 RMS(Int)= 0.00340922 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52273 0.00146 0.00794 -0.00052 0.00778 2.53052 R2 2.77149 -0.00149 -0.01577 -0.01009 -0.02763 2.74386 R3 2.07309 -0.00009 0.00317 0.00531 0.00849 2.08158 R4 3.27779 0.00030 0.01576 0.01263 0.02840 3.30618 R5 2.04667 0.00176 -0.00097 -0.00245 -0.00297 2.04370 R6 5.41224 -0.00017 0.61083 0.73811 1.35002 6.76226 R7 2.51421 0.00360 -0.00237 0.00443 0.00385 2.51806 R8 2.76318 -0.00663 0.01475 -0.03802 -0.02327 2.73991 R9 5.30144 -0.00028 0.57153 0.68943 1.25902 6.56046 R10 2.06456 0.00039 0.00322 -0.00387 0.00166 2.06622 R11 2.05258 -0.00115 0.01013 0.00253 0.01266 2.06523 R12 5.35544 -0.00012 0.65406 0.79266 1.44847 6.80392 R13 2.03589 0.00074 0.00498 -0.00192 0.00286 2.03875 R14 2.52022 0.00156 -0.00442 0.00570 -0.00123 2.51900 R15 2.04805 -0.00046 0.00646 0.00460 0.01106 2.05911 R16 2.03907 0.00122 0.00311 -0.00012 0.00266 2.04173 R17 5.38455 0.00053 0.67028 0.82359 1.49309 6.87765 R18 2.06942 0.00038 -0.00333 0.00230 -0.00103 2.06839 R19 1.92198 -0.00071 -0.00582 -0.01162 -0.01745 1.90453 R20 1.92643 -0.00106 -0.00222 -0.00794 -0.01017 1.91626 A1 2.17813 0.00040 0.02253 0.01943 0.03828 2.21641 A2 2.09957 0.00050 -0.02434 -0.02124 -0.04375 2.05582 A3 2.00547 -0.00090 0.00180 0.00181 0.00548 2.01095 A4 2.08416 0.00077 -0.03321 -0.02437 -0.05964 2.02451 A5 2.23514 -0.00044 0.03719 0.02937 0.06968 2.30482 A6 1.78086 0.00015 0.06288 0.07611 0.13611 1.91697 A7 1.96337 -0.00031 -0.00337 -0.00419 -0.00954 1.95383 A8 1.64102 0.00027 0.00014 0.00044 0.00706 1.64808 A9 1.25276 0.00004 -0.04533 -0.05427 -0.10197 1.15078 A10 2.07913 0.00152 -0.01672 0.00804 -0.01156 2.06757 A11 1.72830 -0.00003 -0.00695 -0.01724 -0.02707 1.70123 A12 2.16075 -0.00044 0.00710 0.00486 0.01387 2.17462 A13 1.62511 -0.00018 0.01346 0.01530 0.03149 1.65660 A14 2.04148 -0.00107 0.00820 -0.01497 -0.00797 2.03351 A15 1.30196 0.00012 -0.02678 -0.03069 -0.05688 1.24509 A16 2.13901 0.00020 -0.02028 -0.00439 -0.02665 2.11236 A17 1.77655 -0.00047 0.01162 0.00239 0.01131 1.78786 A18 2.17313 -0.00065 0.01249 -0.00213 0.00889 2.18202 A19 1.62209 0.00039 0.03258 0.04944 0.08314 1.70523 A20 1.97069 0.00046 0.00719 0.00572 0.01395 1.98464 A21 1.26872 0.00043 -0.07227 -0.08016 -0.14926 1.11946 A22 2.13989 -0.00030 -0.02775 -0.01890 -0.04882 2.09107 A23 2.19192 -0.00038 0.01534 0.00460 0.01715 2.20908 A24 1.75056 0.00008 0.03408 0.04409 0.07150 1.82207 A25 1.95103 0.00070 0.01257 0.01475 0.03197 1.98300 A26 1.66382 0.00047 0.05298 0.06573 0.12229 1.78611 A27 1.25533 0.00012 -0.07939 -0.09426 -0.17067 1.08466 A28 2.19737 0.00040 0.01660 0.01503 0.02492 2.22229 A29 1.99041 -0.00079 0.01120 0.00769 0.02224 2.01264 A30 2.09540 0.00039 -0.02781 -0.02273 -0.04717 2.04823 A31 1.94332 0.00052 0.04109 0.04030 0.07502 2.01834 A32 1.93380 0.00042 0.03138 0.03195 0.05686 1.99066 A33 1.87693 0.00003 0.01869 0.03449 0.04347 1.92040 A34 1.88083 -0.00025 0.04308 0.05451 0.10066 1.98149 A35 1.87240 -0.00010 0.07690 0.09414 0.16861 2.04101 A36 1.85692 -0.00030 0.06673 0.07657 0.14000 1.99692 A37 1.81300 0.00017 0.01939 0.02696 0.04533 1.85833 D1 3.10334 0.00050 0.02016 0.02852 0.04136 -3.13849 D2 -0.00075 -0.00033 0.00103 -0.00026 -0.00527 -0.00602 D3 1.32857 -0.00018 -0.00886 -0.01103 -0.02517 1.30340 D4 -0.04237 0.00060 0.01794 0.02782 0.04123 -0.00114 D5 3.13673 -0.00022 -0.00120 -0.00096 -0.00540 3.13133 D6 -1.81714 -0.00007 -0.01108 -0.01173 -0.02529 -1.84244 D7 0.03143 -0.00015 -0.00150 -0.00735 -0.01349 0.01794 D8 -3.11358 -0.00006 -0.00654 -0.01092 -0.01798 -3.13155 D9 -3.10624 -0.00026 0.00066 -0.00663 -0.01326 -3.11950 D10 0.03194 -0.00016 -0.00438 -0.01020 -0.01775 0.01419 D11 1.47291 0.00050 0.02364 0.04871 0.06705 1.53996 D12 -1.63332 -0.00029 0.00638 0.02200 0.02285 -1.61047 D13 -0.11892 0.00014 -0.01190 0.00047 -0.00965 -0.12857 D14 -1.90271 0.00008 0.03734 0.02615 0.06448 -1.83823 D15 2.26472 -0.00083 0.05903 0.03536 0.09128 2.35600 D16 0.30347 -0.00042 0.06015 0.03670 0.09631 0.39978 D17 -0.03926 -0.00007 -0.02751 -0.04022 -0.06745 -0.10671 D18 1.72819 0.00015 0.01412 0.02095 0.03309 1.76127 D19 3.07172 0.00032 -0.06510 -0.07497 -0.14120 2.93051 D20 -1.76206 -0.00022 -0.03505 -0.04998 -0.08570 -1.84776 D21 0.00539 0.00000 0.00657 0.01119 0.01484 0.02023 D22 1.34892 0.00018 -0.07265 -0.08473 -0.15945 1.18947 D23 -3.11380 -0.00034 0.00149 -0.00190 0.00157 -3.11223 D24 -1.34635 -0.00012 0.04311 0.05928 0.10211 -1.24424 D25 -0.00282 0.00006 -0.03611 -0.03665 -0.07219 -0.07500 D26 1.55049 -0.00172 -0.59535 -0.98001 -1.57651 -0.02603 D27 -2.64458 -0.00106 -0.52634 -0.88871 -1.41180 2.22681 D28 -2.95021 -0.00160 -0.59842 -0.98967 -1.59182 1.74116 D29 -0.86209 -0.00093 -0.52941 -0.89836 -1.42711 -2.28920 D30 -1.65362 -0.00146 -0.62235 -1.01505 -1.63911 2.99045 D31 0.43450 -0.00079 -0.55334 -0.92375 -1.47440 -1.03990 D32 -1.83043 -0.00002 0.05542 0.03165 0.08142 -1.74901 D33 2.35584 -0.00154 0.07071 0.02279 0.09117 2.44700 D34 0.31142 -0.00047 0.06377 0.04022 0.10491 0.41633 D35 1.46824 0.00021 -0.03754 -0.04033 -0.08079 1.38744 D36 -1.60763 -0.00014 -0.00842 -0.00356 -0.01284 -1.62047 D37 -0.11391 0.00005 -0.00945 0.00268 -0.00321 -0.11712 D38 1.85437 0.00018 -0.05389 -0.05136 -0.10291 1.75146 D39 -2.26223 0.00040 -0.06365 -0.04126 -0.10130 -2.36353 D40 -0.28827 0.00073 -0.06029 -0.04474 -0.10883 -0.39710 D41 -1.50890 -0.00011 0.04600 0.04951 0.09817 -1.41073 D42 1.60469 0.00026 0.01142 0.01757 0.02852 1.63321 D43 0.10736 -0.00022 0.00891 -0.00096 0.00528 0.11264 D44 -3.12719 -0.00037 -0.01891 -0.02618 -0.03848 3.11752 D45 0.01801 -0.00047 -0.01362 -0.02248 -0.03405 -0.01604 D46 -0.01589 0.00036 -0.01228 -0.00599 -0.01790 -0.03379 D47 3.12931 0.00026 -0.00699 -0.00229 -0.01347 3.11584 D48 -1.32603 0.00016 0.06157 0.07941 0.14408 -1.18195 D49 1.81917 0.00007 0.06686 0.08312 0.14852 1.96768 D50 -1.46037 -0.00054 0.02770 0.01322 0.04841 -1.41196 D51 1.65374 0.00012 0.03302 0.03105 0.06669 1.72044 D52 0.10816 -0.00023 0.00980 0.00030 0.00879 0.11695 D53 1.88211 0.00033 -0.05174 -0.04961 -0.10795 1.77416 D54 -2.22738 0.00016 -0.05909 -0.04010 -0.09026 -2.31764 D55 -0.28655 0.00075 -0.05904 -0.04272 -0.10458 -0.39113 Item Value Threshold Converged? Maximum Force 0.006633 0.000450 NO RMS Force 0.000947 0.000300 NO Maximum Displacement 2.376145 0.001800 NO RMS Displacement 0.455664 0.001200 NO Predicted change in Energy=-7.271878D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.055210 -0.702869 -0.645665 2 6 0 0.243192 -0.937000 -0.874805 3 6 0 2.632043 0.369651 2.092669 4 6 0 2.085760 1.565008 2.312326 5 6 0 -1.097060 1.783240 -0.422237 6 6 0 -1.684406 0.586619 -0.422943 7 1 0 -1.736906 -1.567826 -0.623385 8 1 0 2.669975 2.481305 2.196259 9 1 0 -1.694971 2.680030 -0.262342 10 1 0 -2.763748 0.556032 -0.243749 11 7 0 3.981542 0.312953 1.565567 12 1 0 4.413625 1.203575 1.376287 13 1 0 4.611505 -0.271239 2.104223 14 17 0 0.690514 -2.611957 -1.110116 15 1 0 1.095730 -0.276171 -0.952816 16 1 0 -0.044374 1.983731 -0.560066 17 1 0 1.041978 1.739618 2.521999 18 1 0 2.096247 -0.580671 2.165658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339092 0.000000 3 C 4.716419 4.027387 0.000000 4 C 4.874287 4.451169 1.332498 0.000000 5 C 2.496480 3.066072 4.714785 4.201882 0.000000 6 C 1.451990 2.498245 5.000711 4.759527 1.332995 7 H 1.101524 2.093308 5.497134 5.748550 3.417529 8 H 5.665024 5.196683 2.114533 1.092875 4.640514 9 H 3.464136 4.149035 5.441229 4.708091 1.089632 10 H 2.159971 3.416001 5.882868 5.573982 2.077437 11 N 5.593775 4.636061 1.449897 2.391502 5.648479 12 H 6.134409 5.200191 2.093482 2.534907 5.825663 13 H 6.313465 5.329165 2.080659 3.129615 6.572031 14 Cl 2.628285 1.749557 4.787207 5.577352 4.794408 15 H 2.214262 1.081481 3.471646 3.877016 3.054671 16 H 2.871749 2.951682 4.099447 3.600477 1.080436 17 H 4.516419 4.397797 2.142298 1.078858 3.639494 18 H 4.224944 3.578435 1.093397 2.150712 4.741570 6 7 8 9 10 6 C 0.000000 7 H 2.164387 0.000000 8 H 5.423162 6.615622 0.000000 9 H 2.099589 4.263378 5.013678 0.000000 10 H 1.094543 2.389415 6.259844 2.377813 0.000000 11 N 6.010993 6.405427 2.611462 6.416160 6.987965 12 H 6.387789 7.036219 2.311982 6.494611 7.386373 13 H 6.838200 7.030171 3.369644 7.354064 7.784067 14 Cl 4.042690 2.686910 6.386837 5.866378 4.766411 15 H 2.958771 3.130610 4.471979 4.123578 4.011347 16 H 2.158803 3.934747 3.900333 1.816024 3.087617 17 H 4.175555 5.343671 1.818400 4.015946 4.851163 18 H 4.728294 4.842138 3.115412 5.558839 5.542281 11 12 13 14 15 11 N 0.000000 12 H 1.007834 0.000000 13 H 1.014042 1.656539 0.000000 14 Cl 5.152207 5.882350 5.584362 0.000000 15 H 3.875208 4.315414 4.658990 2.375886 0.000000 16 H 4.849517 4.922586 5.818980 4.686466 2.561493 17 H 3.404582 3.601111 4.118204 5.679084 4.017541 18 H 2.170947 3.029337 2.534964 4.102792 3.289170 16 17 18 16 H 0.000000 17 H 3.277023 0.000000 18 H 4.311379 2.573364 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 -1.984442 -0.528106 -0.301866 2 6 0 -1.261329 0.408113 0.325646 3 6 0 2.671212 0.195296 -0.516782 4 6 0 2.852244 -1.121137 -0.417872 5 6 0 -0.947037 -2.633669 0.548314 6 6 0 -1.826303 -1.967884 -0.200350 7 1 0 -2.793705 -0.190690 -0.968649 8 1 0 3.556261 -1.540203 0.305399 9 1 0 -0.950647 -3.723295 0.548004 10 1 0 -2.519007 -2.558806 -0.807801 11 7 0 3.327447 1.057372 0.446744 12 1 0 3.869226 0.587243 1.154687 13 1 0 3.873486 1.803123 0.029636 14 17 0 -1.704479 2.068198 -0.004026 15 1 0 -0.437106 0.340566 1.022564 16 1 0 -0.185738 -2.203515 1.182927 17 1 0 2.280413 -1.866324 -0.948570 18 1 0 1.964777 0.675253 -1.199503 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3566541 0.7809356 0.5187051 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 203.5572594151 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\1st optimise to minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994774 -0.010584 0.009658 0.101091 Ang= -11.72 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) = 0.560989027162E-01 A.U. after 15 cycles NFock= 14 Conv=0.51D-08 -V/T= 1.0021 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 0.006546837 -0.004991619 -0.001035573 2 6 -0.003483943 -0.007932733 -0.000746661 3 6 0.017334743 0.004208897 -0.009306032 4 6 -0.004434367 0.011421994 -0.004455943 5 6 0.000601169 0.006693371 0.001210779 6 6 -0.002090402 0.004198003 0.000239558 7 1 -0.002679528 0.002313524 0.000825409 8 1 -0.006546501 -0.002329778 0.003199540 9 1 0.004236488 0.000040351 -0.000290848 10 1 -0.002376193 -0.004258454 -0.000341022 11 7 -0.011773552 -0.014701989 0.004701197 12 1 -0.001016474 0.003028158 0.003329284 13 1 -0.001668776 -0.000404128 -0.001723172 14 17 0.003360657 0.002462298 -0.000146917 15 1 -0.002644310 0.003455151 0.001367919 16 1 -0.001122123 -0.001996210 -0.000611351 17 1 0.002422737 -0.001003383 0.002645732 18 1 0.005333541 -0.000203453 0.001138102 ------------------------------------------------------------------- Cartesian Forces: Max 0.017334743 RMS 0.005079258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015278290 RMS 0.002971427 Search for a local minimum. Step number 10 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -2.29D-03 DEPred=-7.27D-03 R= 3.14D-01 Trust test= 3.14D-01 RLast= 4.70D+00 DXMaxT set to 2.84D+00 ITU= 0 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00111 0.00826 0.01682 0.01933 0.02155 Eigenvalues --- 0.02158 0.02305 0.02954 0.03118 0.03216 Eigenvalues --- 0.03292 0.03637 0.03745 0.03876 0.04625 Eigenvalues --- 0.05476 0.06613 0.08472 0.09417 0.10108 Eigenvalues --- 0.11347 0.12019 0.12270 0.12954 0.14132 Eigenvalues --- 0.15843 0.16054 0.16272 0.16673 0.17032 Eigenvalues --- 0.18237 0.20782 0.29853 0.32449 0.32983 Eigenvalues --- 0.33776 0.33918 0.35250 0.36217 0.37234 Eigenvalues --- 0.37508 0.42658 0.44623 0.46703 0.47566 Eigenvalues --- 0.47839 0.60695 0.76624 RFO step: Lambda=-2.21293115D-03 EMin= 1.11478098D-03 Quartic linear search produced a step of -0.33890. Iteration 1 RMS(Cart)= 0.07911615 RMS(Int)= 0.07587278 Iteration 2 RMS(Cart)= 0.05734517 RMS(Int)= 0.02071020 Iteration 3 RMS(Cart)= 0.01977431 RMS(Int)= 0.00115145 Iteration 4 RMS(Cart)= 0.00090470 RMS(Int)= 0.00072052 Iteration 5 RMS(Cart)= 0.00000133 RMS(Int)= 0.00072052 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53052 -0.00145 -0.00264 -0.00275 -0.00536 2.52515 R2 2.74386 0.00496 0.00936 0.00673 0.01662 2.76048 R3 2.08158 -0.00014 -0.00288 -0.00039 -0.00326 2.07832 R4 3.30618 -0.00148 -0.00962 -0.00433 -0.01396 3.29223 R5 2.04370 0.00031 0.00101 0.00345 0.00444 2.04814 R6 6.76226 0.00041 -0.45752 0.07924 -0.37836 6.38391 R7 2.51806 0.01057 -0.00130 0.00725 0.00542 2.52348 R8 2.73991 -0.01528 0.00789 -0.01600 -0.00812 2.73179 R9 6.56046 -0.00023 -0.42668 0.06632 -0.36018 6.20028 R10 2.06622 -0.00206 -0.00056 0.00025 -0.00071 2.06551 R11 2.06523 -0.00579 -0.00429 -0.00723 -0.01151 2.05372 R12 6.80392 -0.00092 -0.49089 0.07644 -0.41501 6.38890 R13 2.03875 -0.00226 -0.00097 0.00054 -0.00037 2.03838 R14 2.51900 0.00523 0.00042 0.00442 0.00543 2.52443 R15 2.05911 -0.00233 -0.00375 -0.00238 -0.00613 2.05298 R16 2.04173 -0.00232 -0.00090 0.00138 0.00056 2.04229 R17 6.87765 0.00004 -0.50601 0.08628 -0.41945 6.45820 R18 2.06839 0.00241 0.00035 0.00252 0.00287 2.07125 R19 1.90453 0.00161 0.00591 0.00241 0.00832 1.91285 R20 1.91626 -0.00172 0.00345 -0.00111 0.00234 1.91860 A1 2.21641 0.00070 -0.01297 -0.00682 -0.01901 2.19740 A2 2.05582 0.00342 0.01483 0.01331 0.02776 2.08358 A3 2.01095 -0.00413 -0.00186 -0.00650 -0.00875 2.00220 A4 2.02451 0.00516 0.02021 0.02003 0.04088 2.06539 A5 2.30482 -0.00133 -0.02361 -0.01775 -0.04205 2.26276 A6 1.91697 0.00007 -0.04613 0.01060 -0.03508 1.88189 A7 1.95383 -0.00383 0.00323 -0.00240 0.00114 1.95497 A8 1.64808 -0.00173 -0.00239 -0.00170 -0.00480 1.64328 A9 1.15078 -0.00039 0.03456 -0.00121 0.03388 1.18467 A10 2.06757 0.00976 0.00392 0.04095 0.04546 2.11302 A11 1.70123 0.00002 0.00917 -0.01355 -0.00476 1.69647 A12 2.17462 -0.00015 -0.00470 -0.00892 -0.01393 2.16069 A13 1.65660 -0.00129 -0.01067 0.01394 0.00351 1.66011 A14 2.03351 -0.00946 0.00270 -0.03015 -0.02775 2.00576 A15 1.24509 -0.00012 0.01928 0.00474 0.02408 1.26917 A16 2.11236 0.00313 0.00903 0.02159 0.03114 2.14350 A17 1.78786 -0.00004 -0.00383 -0.00511 -0.00878 1.77908 A18 2.18202 0.00013 -0.00301 -0.01395 -0.01685 2.16516 A19 1.70523 -0.00102 -0.02818 0.01199 -0.01579 1.68944 A20 1.98464 -0.00314 -0.00473 -0.00623 -0.01157 1.97307 A21 1.11946 0.00112 0.05058 -0.00026 0.05000 1.16946 A22 2.09107 0.00256 0.01655 0.01192 0.02925 2.12032 A23 2.20908 -0.00043 -0.00581 -0.01024 -0.01573 2.19335 A24 1.82207 -0.00080 -0.02423 0.00790 -0.01505 1.80702 A25 1.98300 -0.00213 -0.01083 -0.00154 -0.01348 1.96952 A26 1.78611 -0.00092 -0.04144 0.00470 -0.03695 1.74917 A27 1.08466 0.00062 0.05784 -0.00492 0.05262 1.13728 A28 2.22229 0.00074 -0.00844 -0.00309 -0.01017 2.21212 A29 2.01264 -0.00475 -0.00754 -0.00923 -0.01745 1.99519 A30 2.04823 0.00401 0.01599 0.01233 0.02763 2.07586 A31 2.01834 -0.00508 -0.02542 -0.01171 -0.03588 1.98246 A32 1.99066 0.00078 -0.01927 0.01158 -0.00643 1.98423 A33 1.92040 0.00183 -0.01473 0.00135 -0.01135 1.90905 A34 1.98149 0.00010 -0.03411 0.00631 -0.02890 1.95258 A35 2.04101 -0.00050 -0.05714 0.00854 -0.04861 1.99240 A36 1.99692 -0.00113 -0.04744 0.00273 -0.04452 1.95240 A37 1.85833 0.00046 -0.01536 -0.00003 -0.01571 1.84262 D1 -3.13849 0.00010 -0.01402 0.01471 0.00210 -3.13639 D2 -0.00602 0.00020 0.00179 -0.00474 -0.00172 -0.00773 D3 1.30340 -0.00045 0.00853 0.00016 0.00974 1.31314 D4 -0.00114 0.00007 -0.01397 0.01560 0.00245 0.00131 D5 3.13133 0.00016 0.00183 -0.00385 -0.00137 3.12996 D6 -1.84244 -0.00049 0.00857 0.00105 0.01010 -1.83234 D7 0.01794 -0.00045 0.00457 -0.00485 0.00060 0.01853 D8 -3.13155 -0.00019 0.00609 -0.00300 0.00311 -3.12844 D9 -3.11950 -0.00043 0.00450 -0.00576 0.00018 -3.11932 D10 0.01419 -0.00017 0.00601 -0.00391 0.00270 0.01689 D11 1.53996 0.00040 -0.02272 0.03330 0.01173 1.55169 D12 -1.61047 0.00053 -0.00774 0.01454 0.00829 -1.60218 D13 -0.12857 0.00016 0.00327 0.01317 0.01707 -0.11149 D14 -1.83823 0.00144 -0.02185 -0.01730 -0.03948 -1.87771 D15 2.35600 -0.00348 -0.03094 -0.04174 -0.07201 2.28399 D16 0.39978 -0.00009 -0.03264 -0.03998 -0.07220 0.32758 D17 -0.10671 -0.00022 0.02286 -0.00122 0.02179 -0.08493 D18 1.76127 -0.00021 -0.01121 0.01904 0.00862 1.76990 D19 2.93051 0.00113 0.04785 0.01612 0.06425 2.99476 D20 -1.84776 -0.00095 0.02904 -0.01890 0.00996 -1.83781 D21 0.02023 -0.00094 -0.00503 0.00136 -0.00321 0.01702 D22 1.18947 0.00040 0.05404 -0.00156 0.05242 1.24188 D23 -3.11223 -0.00083 -0.00053 -0.01615 -0.01700 -3.12923 D24 -1.24424 -0.00082 -0.03460 0.00411 -0.03016 -1.27440 D25 -0.07500 0.00052 0.02446 0.00119 0.02546 -0.04954 D26 -0.02603 0.00124 0.53428 -0.04091 0.49376 0.46773 D27 2.22681 -0.00020 0.47846 -0.03885 0.43901 2.66582 D28 1.74116 0.00243 0.53947 -0.04059 0.49963 2.24078 D29 -2.28920 0.00100 0.48365 -0.03854 0.44488 -1.84432 D30 2.99045 0.00238 0.55550 -0.02607 0.52975 -2.76299 D31 -1.03990 0.00094 0.49967 -0.02402 0.47501 -0.56490 D32 -1.74901 0.00001 -0.02759 -0.03541 -0.06148 -1.81050 D33 2.44700 -0.00972 -0.03090 -0.07775 -0.10789 2.33911 D34 0.41633 -0.00015 -0.03555 -0.04085 -0.07618 0.34015 D35 1.38744 0.00001 0.02738 0.00192 0.02974 1.41719 D36 -1.62047 -0.00193 0.00435 -0.01775 -0.01206 -1.63253 D37 -0.11712 0.00002 0.00109 0.01237 0.01382 -0.10330 D38 1.75146 0.00044 0.03488 0.01329 0.04742 1.79888 D39 -2.36353 0.00341 0.03433 0.03912 0.07243 -2.29110 D40 -0.39710 0.00033 0.03688 0.02658 0.06414 -0.33296 D41 -1.41073 -0.00094 -0.03327 -0.00913 -0.04257 -1.45330 D42 1.63321 0.00063 -0.00967 0.00862 -0.00145 1.63176 D43 0.11264 -0.00025 -0.00179 -0.00886 -0.01085 0.10179 D44 3.11752 0.00052 0.01304 -0.00565 0.00613 3.12365 D45 -0.01604 0.00029 0.01154 -0.00744 0.00370 -0.01234 D46 -0.03379 0.00036 0.00607 0.01240 0.01838 -0.01541 D47 3.11584 0.00013 0.00456 0.01060 0.01594 3.13178 D48 -1.18195 0.00012 -0.04883 0.01248 -0.03700 -1.21894 D49 1.96768 -0.00010 -0.05033 0.01069 -0.03943 1.92825 D50 -1.41196 0.00018 -0.01641 -0.02136 -0.03920 -1.45116 D51 1.72044 0.00005 -0.02260 -0.00420 -0.02766 1.69278 D52 0.11695 -0.00020 -0.00298 -0.00860 -0.01211 0.10483 D53 1.77416 0.00026 0.03658 0.01190 0.05005 1.82421 D54 -2.31764 0.00235 0.03059 0.03112 0.05961 -2.25804 D55 -0.39113 0.00041 0.03544 0.02693 0.06281 -0.32832 Item Value Threshold Converged? Maximum Force 0.015278 0.000450 NO RMS Force 0.002971 0.000300 NO Maximum Displacement 0.644724 0.001800 NO RMS Displacement 0.145887 0.001200 NO Predicted change in Energy=-5.165870D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.979440 -0.716368 -0.566720 2 6 0 0.317210 -0.916772 -0.819920 3 6 0 2.541932 0.429481 1.977941 4 6 0 1.978179 1.622015 2.185915 5 6 0 -1.027955 1.776006 -0.369105 6 6 0 -1.618227 0.577934 -0.341726 7 1 0 -1.659526 -1.579359 -0.518907 8 1 0 2.519787 2.557343 2.072261 9 1 0 -1.591569 2.690102 -0.204768 10 1 0 -2.693505 0.521047 -0.137060 11 7 0 3.895895 0.320463 1.483308 12 1 0 4.477849 1.114899 1.717460 13 1 0 4.364992 -0.535131 1.763845 14 17 0 0.868884 -2.550915 -1.065664 15 1 0 1.122811 -0.197734 -0.913076 16 1 0 0.021826 1.957305 -0.550960 17 1 0 0.936500 1.763851 2.427374 18 1 0 2.009791 -0.520136 2.076665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336253 0.000000 3 C 4.493142 3.819660 0.000000 4 C 4.668249 4.270749 1.335368 0.000000 5 C 2.500666 3.043642 4.479491 3.948251 0.000000 6 C 1.460784 2.491733 4.765481 4.518098 1.335869 7 H 1.099799 2.106446 5.284121 5.549573 3.417571 8 H 5.470466 5.028472 2.130067 1.086782 4.376898 9 H 3.479906 4.126911 5.192346 4.427107 1.086388 10 H 2.157271 3.405587 5.647248 5.332258 2.098290 11 N 5.389483 4.431997 1.445602 2.421844 5.458420 12 H 6.192981 5.279858 2.070126 2.593253 5.924921 13 H 5.833295 4.817264 2.073611 3.244734 6.242973 14 Cl 2.651568 1.742171 4.576612 5.405243 4.775504 15 H 2.192807 1.083829 3.281049 3.694169 2.969402 16 H 2.855049 2.901708 3.883364 3.380861 1.080732 17 H 4.334387 4.256075 2.135402 1.078664 3.417532 18 H 3.995184 3.378217 1.093020 2.145169 4.525700 6 7 8 9 10 6 C 0.000000 7 H 2.164951 0.000000 8 H 5.183488 6.425972 0.000000 9 H 2.116771 4.281542 4.701674 0.000000 10 H 1.096060 2.372050 6.017144 2.433855 0.000000 11 N 5.813999 6.203297 2.691500 6.211043 6.788669 12 H 6.456834 7.065956 2.457749 6.558510 7.431031 13 H 6.439817 6.526575 3.614319 7.053949 7.385887 14 Cl 4.061959 2.763281 6.218228 5.853481 4.794775 15 H 2.905406 3.131398 4.295839 4.026059 3.960190 16 H 2.153187 3.916116 3.671668 1.805515 3.099544 17 H 3.949802 5.157225 1.806249 3.765268 4.614956 18 H 4.496319 4.617666 3.119454 5.336700 5.301475 11 12 13 14 15 11 N 0.000000 12 H 1.012238 0.000000 13 H 1.015280 1.654536 0.000000 14 Cl 4.889261 5.848812 4.928720 0.000000 15 H 3.701511 4.460830 4.217995 2.371756 0.000000 16 H 4.671821 5.070652 5.516670 4.615894 2.446934 17 H 3.425296 3.669641 4.180927 5.551855 3.878289 18 H 2.148504 2.982227 2.375932 3.911517 3.135160 16 17 18 16 H 0.000000 17 H 3.121622 0.000000 18 H 4.122394 2.547852 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 -1.918786 -0.549373 -0.330581 2 6 0 -1.216468 0.393521 0.304456 3 6 0 2.513322 0.171548 -0.488769 4 6 0 2.711390 -1.143319 -0.365884 5 6 0 -0.831575 -2.614131 0.568350 6 6 0 -1.723491 -1.991789 -0.207356 7 1 0 -2.727616 -0.251506 -1.013681 8 1 0 3.412961 -1.569168 0.346538 9 1 0 -0.771019 -3.698172 0.606139 10 1 0 -2.399273 -2.593226 -0.826178 11 7 0 3.156194 1.109442 0.403888 12 1 0 4.027591 0.768765 0.790193 13 1 0 3.305002 2.026292 -0.006035 14 17 0 -1.623533 2.062776 0.016281 15 1 0 -0.401960 0.290340 1.011999 16 1 0 -0.110661 -2.130916 1.212375 17 1 0 2.161077 -1.890999 -0.915105 18 1 0 1.804237 0.616550 -1.191524 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3544736 0.8652249 0.5524154 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 205.7302038377 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\1st optimise to minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.003808 -0.002921 -0.005007 Ang= 0.79 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) = 0.513910919317E-01 A.U. after 13 cycles NFock= 12 Conv=0.71D-08 -V/T= 1.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001361964 -0.001470603 -0.000074670 2 6 0.000089316 -0.004581462 -0.001171619 3 6 0.014484571 -0.000927702 -0.005810491 4 6 -0.000781778 0.005991667 -0.002151159 5 6 -0.000747355 0.001421974 0.000054302 6 6 0.000047172 0.003193739 0.000091064 7 1 -0.000609476 0.001261614 0.000372660 8 1 -0.003140153 -0.002504479 0.001645068 9 1 0.001981491 -0.000848085 0.000005339 10 1 -0.000508410 -0.001706875 -0.000191193 11 7 -0.012053500 -0.003348413 0.008662346 12 1 0.000398505 0.000760070 -0.001967858 13 1 -0.001270561 0.001010754 -0.001035366 14 17 0.000538448 0.001889079 0.000389567 15 1 -0.001290270 0.002605187 0.001227225 16 1 -0.000329859 -0.001698393 0.000000108 17 1 0.001570277 -0.001059538 0.000949073 18 1 0.000259617 0.000011466 -0.000994396 ------------------------------------------------------------------- Cartesian Forces: Max 0.014484571 RMS 0.003377227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013923570 RMS 0.001611655 Search for a local minimum. Step number 11 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -4.71D-03 DEPred=-5.17D-03 R= 9.11D-01 TightC=F SS= 1.41D+00 RLast= 1.45D+00 DXNew= 4.7830D+00 4.3629D+00 Trust test= 9.11D-01 RLast= 1.45D+00 DXMaxT set to 3.00D+00 ITU= 1 0 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00191 0.00858 0.01591 0.01839 0.02154 Eigenvalues --- 0.02158 0.02321 0.02905 0.03298 0.03358 Eigenvalues --- 0.03530 0.03714 0.03746 0.03957 0.04913 Eigenvalues --- 0.05671 0.06578 0.08485 0.09292 0.10000 Eigenvalues --- 0.11351 0.12029 0.12152 0.12807 0.13897 Eigenvalues --- 0.15169 0.15927 0.16065 0.16522 0.16956 Eigenvalues --- 0.17282 0.20651 0.29838 0.32482 0.33189 Eigenvalues --- 0.33770 0.33923 0.35370 0.36233 0.37104 Eigenvalues --- 0.37244 0.42522 0.44486 0.46471 0.47572 Eigenvalues --- 0.47770 0.55034 0.76421 RFO step: Lambda=-1.42253955D-03 EMin= 1.91363734D-03 Quartic linear search produced a step of 0.12317. Iteration 1 RMS(Cart)= 0.02388153 RMS(Int)= 0.00044856 Iteration 2 RMS(Cart)= 0.00051100 RMS(Int)= 0.00017347 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00017347 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52515 -0.00050 -0.00066 0.00011 -0.00051 2.52465 R2 2.76048 0.00067 0.00205 0.00290 0.00493 2.76541 R3 2.07832 -0.00060 -0.00040 -0.00212 -0.00252 2.07580 R4 3.29223 -0.00166 -0.00172 -0.00730 -0.00901 3.28321 R5 2.04814 0.00052 0.00055 0.00368 0.00431 2.05245 R6 6.38391 -0.00024 -0.04660 0.04518 -0.00144 6.38246 R7 2.52348 0.00269 0.00067 0.00273 0.00342 2.52690 R8 2.73179 -0.01392 -0.00100 -0.03244 -0.03344 2.69835 R9 6.20028 -0.00039 -0.04436 0.03863 -0.00572 6.19457 R10 2.06551 -0.00026 -0.00009 0.00242 0.00236 2.06787 R11 2.05372 -0.00389 -0.00142 -0.01006 -0.01148 2.04224 R12 6.38890 -0.00058 -0.05112 0.04358 -0.00757 6.38133 R13 2.03838 -0.00155 -0.00005 -0.00148 -0.00150 2.03688 R14 2.52443 -0.00055 0.00067 -0.00381 -0.00321 2.52122 R15 2.05298 -0.00174 -0.00075 -0.00435 -0.00511 2.04787 R16 2.04229 -0.00100 0.00007 0.00027 0.00029 2.04257 R17 6.45820 0.00017 -0.05166 0.05349 0.00184 6.46004 R18 2.07125 0.00055 0.00035 0.00017 0.00052 2.07178 R19 1.91285 0.00037 0.00102 0.00198 0.00300 1.91585 R20 1.91860 -0.00172 0.00029 -0.00296 -0.00267 1.91593 A1 2.19740 0.00001 -0.00234 -0.00898 -0.01134 2.18606 A2 2.08358 0.00136 0.00342 0.01129 0.01472 2.09829 A3 2.00220 -0.00137 -0.00108 -0.00231 -0.00338 1.99882 A4 2.06539 0.00159 0.00504 0.01280 0.01779 2.08319 A5 2.26276 -0.00081 -0.00518 -0.01890 -0.02397 2.23879 A6 1.88189 -0.00007 -0.00432 0.00504 0.00076 1.88265 A7 1.95497 -0.00077 0.00014 0.00610 0.00617 1.96114 A8 1.64328 -0.00062 -0.00059 -0.00761 -0.00803 1.63525 A9 1.18467 -0.00013 0.00417 -0.00119 0.00290 1.18757 A10 2.11302 0.00289 0.00560 0.02527 0.03083 2.14385 A11 1.69647 -0.00015 -0.00059 -0.01475 -0.01550 1.68097 A12 2.16069 -0.00016 -0.00172 -0.01002 -0.01167 2.14902 A13 1.66011 -0.00047 0.00043 0.00608 0.00690 1.66701 A14 2.00576 -0.00273 -0.00342 -0.01543 -0.01896 1.98680 A15 1.26917 -0.00007 0.00297 0.00176 0.00465 1.27383 A16 2.14350 0.00112 0.00384 0.01770 0.02152 2.16502 A17 1.77908 -0.00033 -0.00108 -0.00767 -0.00876 1.77032 A18 2.16516 -0.00012 -0.00208 -0.01349 -0.01565 2.14951 A19 1.68944 -0.00007 -0.00194 0.01034 0.00844 1.69788 A20 1.97307 -0.00098 -0.00142 -0.00362 -0.00515 1.96792 A21 1.16946 0.00049 0.00616 0.00219 0.00838 1.17784 A22 2.12032 0.00061 0.00360 0.00876 0.01239 2.13271 A23 2.19335 0.00010 -0.00194 -0.00986 -0.01189 2.18145 A24 1.80702 0.00001 -0.00185 0.00408 0.00227 1.80928 A25 1.96952 -0.00071 -0.00166 0.00109 -0.00053 1.96899 A26 1.74917 -0.00050 -0.00455 -0.00195 -0.00641 1.74276 A27 1.13728 0.00015 0.00648 -0.00240 0.00406 1.14134 A28 2.21212 0.00017 -0.00125 -0.00725 -0.00865 2.20347 A29 1.99519 -0.00184 -0.00215 -0.00465 -0.00672 1.98847 A30 2.07586 0.00167 0.00340 0.01189 0.01537 2.09123 A31 1.98246 0.00186 -0.00442 0.02760 0.02254 2.00500 A32 1.98423 -0.00036 -0.00079 0.01660 0.01517 1.99939 A33 1.90905 0.00016 -0.00140 0.01724 0.01487 1.92392 A34 1.95258 0.00007 -0.00356 0.00562 0.00171 1.95429 A35 1.99240 -0.00014 -0.00599 0.00616 -0.00006 1.99234 A36 1.95240 -0.00040 -0.00548 0.00081 -0.00497 1.94743 A37 1.84262 0.00023 -0.00193 0.00226 0.00002 1.84264 D1 -3.13639 -0.00008 0.00026 0.00532 0.00552 -3.13087 D2 -0.00773 0.00029 -0.00021 0.00527 0.00512 -0.00261 D3 1.31314 -0.00003 0.00120 0.00534 0.00641 1.31956 D4 0.00131 -0.00012 0.00030 0.00376 0.00403 0.00534 D5 3.12996 0.00024 -0.00017 0.00371 0.00363 3.13360 D6 -1.83234 -0.00008 0.00124 0.00377 0.00492 -1.82742 D7 0.01853 -0.00016 0.00007 -0.00441 -0.00432 0.01421 D8 -3.12844 -0.00016 0.00038 -0.00491 -0.00448 -3.13292 D9 -3.11932 -0.00012 0.00002 -0.00294 -0.00294 -3.12226 D10 0.01689 -0.00012 0.00033 -0.00343 -0.00310 0.01379 D11 1.55169 0.00024 0.00144 0.02562 0.02701 1.57870 D12 -1.60218 0.00060 0.00102 0.02563 0.02672 -1.57546 D13 -0.11149 0.00016 0.00210 0.01355 0.01591 -0.09558 D14 -1.87771 0.00042 -0.00486 -0.01801 -0.02288 -1.90059 D15 2.28399 -0.00103 -0.00887 -0.03014 -0.03905 2.24494 D16 0.32758 -0.00046 -0.00889 -0.03997 -0.04876 0.27883 D17 -0.08493 -0.00029 0.00268 -0.01112 -0.00850 -0.09343 D18 1.76990 -0.00017 0.00106 0.00348 0.00452 1.77441 D19 2.99476 0.00022 0.00791 0.00145 0.00933 3.00409 D20 -1.83781 -0.00034 0.00123 -0.01504 -0.01393 -1.85173 D21 0.01702 -0.00021 -0.00040 -0.00043 -0.00091 0.01611 D22 1.24188 0.00017 0.00646 -0.00246 0.00390 1.24578 D23 -3.12923 -0.00016 -0.00209 -0.00803 -0.01017 -3.13940 D24 -1.27440 -0.00004 -0.00372 0.00658 0.00285 -1.27156 D25 -0.04954 0.00035 0.00314 0.00455 0.00766 -0.04188 D26 0.46773 -0.00112 0.06082 -0.06679 -0.00626 0.46148 D27 2.66582 0.00040 0.05407 -0.00493 0.04930 2.71512 D28 2.24078 -0.00097 0.06154 -0.07501 -0.01353 2.22725 D29 -1.84432 0.00055 0.05480 -0.01316 0.04202 -1.80229 D30 -2.76299 -0.00114 0.06525 -0.06958 -0.00465 -2.76764 D31 -0.56490 0.00038 0.05851 -0.00772 0.05090 -0.51399 D32 -1.81050 -0.00037 -0.00757 -0.03478 -0.04242 -1.85291 D33 2.33911 -0.00321 -0.01329 -0.05919 -0.07248 2.26663 D34 0.34015 -0.00049 -0.00938 -0.04111 -0.05041 0.28973 D35 1.41719 -0.00007 0.00366 -0.00104 0.00259 1.41978 D36 -1.63253 -0.00022 -0.00149 -0.00018 -0.00147 -1.63400 D37 -0.10330 0.00011 0.00170 0.01276 0.01474 -0.08856 D38 1.79888 0.00042 0.00584 0.02214 0.02794 1.82682 D39 -2.29110 0.00148 0.00892 0.04227 0.05114 -2.23997 D40 -0.33296 0.00043 0.00790 0.03400 0.04185 -0.29111 D41 -1.45330 -0.00016 -0.00524 -0.00864 -0.01380 -1.46711 D42 1.63176 0.00038 -0.00018 0.00357 0.00313 1.63489 D43 0.10179 -0.00019 -0.00134 -0.01112 -0.01263 0.08916 D44 3.12365 0.00016 0.00076 -0.00101 -0.00023 3.12342 D45 -0.01234 0.00016 0.00046 -0.00044 0.00001 -0.01233 D46 -0.01541 0.00002 0.00226 0.00390 0.00612 -0.00930 D47 3.13178 0.00003 0.00196 0.00446 0.00636 3.13814 D48 -1.21894 -0.00016 -0.00456 0.00391 -0.00051 -1.21945 D49 1.92825 -0.00016 -0.00486 0.00448 -0.00027 1.92798 D50 -1.45116 -0.00027 -0.00483 -0.01939 -0.02418 -1.47534 D51 1.69278 -0.00040 -0.00341 -0.01486 -0.01837 1.67441 D52 0.10483 -0.00020 -0.00149 -0.01108 -0.01276 0.09208 D53 1.82421 0.00055 0.00616 0.02169 0.02773 1.85195 D54 -2.25804 0.00101 0.00734 0.03214 0.03955 -2.21849 D55 -0.32832 0.00045 0.00774 0.03413 0.04176 -0.28657 Item Value Threshold Converged? Maximum Force 0.013924 0.000450 NO RMS Force 0.001612 0.000300 NO Maximum Displacement 0.095530 0.001800 NO RMS Displacement 0.023852 0.001200 NO Predicted change in Energy=-8.089883D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.979511 -0.722799 -0.559621 2 6 0 0.319334 -0.905315 -0.813675 3 6 0 2.548257 0.448126 1.977277 4 6 0 1.978640 1.640540 2.181559 5 6 0 -1.026299 1.765679 -0.370510 6 6 0 -1.623033 0.572818 -0.338787 7 1 0 -1.659079 -1.584239 -0.507311 8 1 0 2.496366 2.583730 2.080177 9 1 0 -1.571947 2.688625 -0.212989 10 1 0 -2.698539 0.506479 -0.136692 11 7 0 3.883241 0.300693 1.492517 12 1 0 4.501182 1.076662 1.701953 13 1 0 4.326590 -0.577075 1.739272 14 17 0 0.919436 -2.515850 -1.067871 15 1 0 1.099717 -0.154952 -0.900824 16 1 0 0.025754 1.927596 -0.558327 17 1 0 0.936411 1.761492 2.428404 18 1 0 2.008912 -0.498181 2.082315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335985 0.000000 3 C 4.500230 3.819597 0.000000 4 C 4.674408 4.266860 1.337178 0.000000 5 C 2.496091 3.023463 4.474987 3.944411 0.000000 6 C 1.463390 2.486601 4.772773 4.523740 1.334172 7 H 1.098466 2.113981 5.292010 5.555377 3.411901 8 H 5.475710 5.028647 2.138712 1.080707 4.368552 9 H 3.479792 4.105384 5.176214 4.408969 1.083686 10 H 2.155238 3.399857 5.656955 5.341945 2.106333 11 N 5.376352 4.412982 1.427904 2.428471 5.451663 12 H 6.196029 5.267302 2.069970 2.628916 5.943307 13 H 5.784536 4.762707 2.066434 3.259801 6.212334 14 Cl 2.660705 1.737401 4.550950 5.381104 4.754333 15 H 2.182215 1.086111 3.278024 3.673878 2.913761 16 H 2.834635 2.859506 3.870549 3.376854 1.080883 17 H 4.332523 4.243079 2.127556 1.077870 3.418504 18 H 3.995116 3.377453 1.094268 2.141236 4.511532 6 7 8 9 10 6 C 0.000000 7 H 2.163930 0.000000 8 H 5.183108 6.429214 0.000000 9 H 2.120160 4.283875 4.671273 0.000000 10 H 1.096337 2.364093 6.018016 2.456989 0.000000 11 N 5.809197 6.186242 2.735146 6.194356 6.783545 12 H 6.474912 7.064705 2.536453 6.568738 7.452630 13 H 6.406138 6.472230 3.668327 7.019178 7.351582 14 Cl 4.066397 2.798369 6.196986 5.833042 4.805342 15 H 2.873831 3.131880 4.282217 3.961924 3.930412 16 H 2.145255 3.895414 3.673710 1.803073 3.101471 17 H 3.952347 5.152563 1.797442 3.758775 4.622514 18 H 4.494418 4.619507 3.120223 5.314763 5.300323 11 12 13 14 15 11 N 0.000000 12 H 1.013826 0.000000 13 H 1.013866 1.663346 0.000000 14 Cl 4.824172 5.779876 4.821576 0.000000 15 H 3.699148 4.456600 4.190585 2.373656 0.000000 16 H 4.661864 5.085510 5.481745 4.560978 2.368060 17 H 3.419594 3.701934 4.175777 5.524480 3.844891 18 H 2.121124 2.972577 2.344256 3.896360 3.137445 16 17 18 16 H 0.000000 17 H 3.126892 0.000000 18 H 4.097597 2.525105 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 -1.934364 -0.523925 -0.348856 2 6 0 -1.214667 0.402030 0.291064 3 6 0 2.516721 0.126787 -0.477246 4 6 0 2.692043 -1.192074 -0.343401 5 6 0 -0.880422 -2.589473 0.574829 6 6 0 -1.762250 -1.970727 -0.212284 7 1 0 -2.733678 -0.223047 -1.039651 8 1 0 3.378880 -1.642974 0.358646 9 1 0 -0.820585 -3.669699 0.637327 10 1 0 -2.448541 -2.560602 -0.831162 11 7 0 3.144731 1.082060 0.378304 12 1 0 4.015214 0.773063 0.796183 13 1 0 3.259459 2.002687 -0.030605 14 17 0 -1.561109 2.083718 0.025612 15 1 0 -0.406272 0.253676 1.001082 16 1 0 -0.165264 -2.092361 1.214937 17 1 0 2.129008 -1.921415 -0.902737 18 1 0 1.815155 0.567334 -1.192190 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3548625 0.8747821 0.5559415 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 205.9902390320 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\1st optimise to minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.001076 0.000374 0.007930 Ang= 0.92 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) = 0.503505076733E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 1.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000408560 -0.001057675 0.000022687 2 6 0.000616412 -0.002464709 -0.001103975 3 6 0.005405398 -0.001403325 -0.002308479 4 6 -0.000650156 0.003067096 -0.001179449 5 6 0.000359033 0.002156403 -0.000621702 6 6 -0.001016383 -0.000099960 0.000213365 7 1 0.000259926 0.000541600 0.000104063 8 1 -0.000920714 -0.001514899 0.000690345 9 1 0.000970468 -0.000335709 0.000338488 10 1 -0.000042830 -0.000560841 -0.000083011 11 7 -0.001749744 -0.000260188 0.004138850 12 1 -0.000791303 -0.000325960 -0.001837890 13 1 -0.000767550 0.001166466 -0.000391628 14 17 -0.000241401 0.001386921 0.000584728 15 1 -0.000876818 0.001407111 0.001006929 16 1 0.000092190 -0.000905838 0.000263323 17 1 0.000684647 -0.000549520 0.000729769 18 1 -0.001739736 -0.000246974 -0.000566413 ------------------------------------------------------------------- Cartesian Forces: Max 0.005405398 RMS 0.001405043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003801410 RMS 0.000583608 Search for a local minimum. Step number 12 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 DE= -1.04D-03 DEPred=-8.09D-04 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 2.04D-01 DXNew= 5.0454D+00 6.1340D-01 Trust test= 1.29D+00 RLast= 2.04D-01 DXMaxT set to 3.00D+00 ITU= 1 1 0 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00193 0.00838 0.01307 0.01746 0.02154 Eigenvalues --- 0.02158 0.02325 0.02867 0.02988 0.03350 Eigenvalues --- 0.03416 0.03691 0.03717 0.03925 0.04979 Eigenvalues --- 0.05719 0.06596 0.08506 0.09276 0.10041 Eigenvalues --- 0.11335 0.12028 0.12217 0.12746 0.13888 Eigenvalues --- 0.15637 0.15901 0.16162 0.16329 0.16986 Eigenvalues --- 0.17314 0.20628 0.29465 0.32492 0.33289 Eigenvalues --- 0.33760 0.33913 0.35392 0.35721 0.36612 Eigenvalues --- 0.37240 0.42473 0.45268 0.46647 0.47583 Eigenvalues --- 0.47923 0.52071 0.76453 RFO step: Lambda=-3.63065178D-04 EMin= 1.92974414D-03 Quartic linear search produced a step of 0.49213. Iteration 1 RMS(Cart)= 0.02035429 RMS(Int)= 0.00069051 Iteration 2 RMS(Cart)= 0.00066649 RMS(Int)= 0.00018562 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00018561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52465 -0.00050 -0.00025 -0.00018 -0.00040 2.52425 R2 2.76541 0.00051 0.00242 0.00134 0.00373 2.76914 R3 2.07580 -0.00058 -0.00124 -0.00179 -0.00303 2.07277 R4 3.28321 -0.00145 -0.00444 -0.00483 -0.00926 3.27395 R5 2.05245 0.00025 0.00212 0.00082 0.00304 2.05549 R6 6.38246 -0.00039 -0.00071 0.03293 0.03214 6.41461 R7 2.52690 0.00089 0.00168 0.00221 0.00393 2.53083 R8 2.69835 -0.00380 -0.01646 -0.00126 -0.01772 2.68063 R9 6.19457 -0.00021 -0.00281 0.03051 0.02782 6.22239 R10 2.06787 0.00088 0.00116 0.00460 0.00575 2.07362 R11 2.04224 -0.00183 -0.00565 -0.00344 -0.00909 2.03315 R12 6.38133 -0.00051 -0.00373 0.03515 0.03139 6.41272 R13 2.03688 -0.00066 -0.00074 -0.00018 -0.00090 2.03598 R14 2.52122 0.00146 -0.00158 0.00591 0.00427 2.52549 R15 2.04787 -0.00073 -0.00251 -0.00104 -0.00355 2.04432 R16 2.04257 -0.00043 0.00014 0.00061 0.00068 2.04326 R17 6.46004 0.00010 0.00090 0.04398 0.04487 6.50491 R18 2.07178 0.00006 0.00026 -0.00049 -0.00023 2.07155 R19 1.91585 -0.00111 0.00148 -0.00374 -0.00227 1.91359 R20 1.91593 -0.00144 -0.00132 -0.00346 -0.00477 1.91116 A1 2.18606 -0.00010 -0.00558 -0.00402 -0.00956 2.17650 A2 2.09829 0.00021 0.00724 0.00057 0.00779 2.10609 A3 1.99882 -0.00011 -0.00166 0.00346 0.00177 2.00059 A4 2.08319 0.00031 0.00876 0.00131 0.01000 2.09318 A5 2.23879 -0.00039 -0.01180 -0.00751 -0.01916 2.21963 A6 1.88265 0.00000 0.00037 0.00194 0.00243 1.88508 A7 1.96114 0.00009 0.00304 0.00629 0.00923 1.97037 A8 1.63525 -0.00035 -0.00395 -0.00750 -0.01138 1.62387 A9 1.18757 -0.00007 0.00143 -0.00190 -0.00059 1.18698 A10 2.14385 -0.00008 0.01517 -0.00028 0.01485 2.15870 A11 1.68097 -0.00004 -0.00763 -0.00607 -0.01366 1.66731 A12 2.14902 -0.00018 -0.00574 -0.00937 -0.01505 2.13398 A13 1.66701 0.00019 0.00340 0.00537 0.00897 1.67598 A14 1.98680 0.00025 -0.00933 0.00947 0.00011 1.98691 A15 1.27383 -0.00018 0.00229 -0.00083 0.00125 1.27507 A16 2.16502 -0.00001 0.01059 0.00078 0.01133 2.17635 A17 1.77032 -0.00019 -0.00431 -0.00378 -0.00797 1.76235 A18 2.14951 0.00010 -0.00770 -0.00335 -0.01108 2.13844 A19 1.69788 0.00010 0.00415 0.00708 0.01115 1.70903 A20 1.96792 -0.00009 -0.00253 0.00272 0.00012 1.96805 A21 1.17784 0.00037 0.00412 0.00039 0.00445 1.18229 A22 2.13271 0.00034 0.00610 0.00240 0.00852 2.14123 A23 2.18145 -0.00001 -0.00585 -0.00384 -0.00970 2.17175 A24 1.80928 -0.00001 0.00112 0.00173 0.00297 1.81225 A25 1.96899 -0.00033 -0.00026 0.00147 0.00119 1.97019 A26 1.74276 -0.00040 -0.00315 -0.00312 -0.00626 1.73650 A27 1.14134 0.00009 0.00200 -0.00372 -0.00181 1.13953 A28 2.20347 -0.00017 -0.00426 -0.00363 -0.00796 2.19552 A29 1.98847 -0.00050 -0.00331 0.00076 -0.00252 1.98596 A30 2.09123 0.00067 0.00756 0.00287 0.01047 2.10170 A31 2.00500 0.00091 0.01109 0.00691 0.01724 2.02224 A32 1.99939 -0.00013 0.00746 0.00666 0.01335 2.01274 A33 1.92392 0.00014 0.00732 0.00851 0.01472 1.93865 A34 1.95429 0.00022 0.00084 0.00474 0.00513 1.95942 A35 1.99234 -0.00006 -0.00003 0.00523 0.00502 1.99736 A36 1.94743 -0.00035 -0.00244 0.00020 -0.00246 1.94497 A37 1.84264 0.00012 0.00001 0.00205 0.00178 1.84442 D1 -3.13087 -0.00021 0.00272 -0.00465 -0.00189 -3.13276 D2 -0.00261 0.00022 0.00252 0.00476 0.00748 0.00487 D3 1.31956 0.00008 0.00316 0.00276 0.00584 1.32540 D4 0.00534 -0.00021 0.00198 -0.00380 -0.00178 0.00356 D5 3.13360 0.00022 0.00179 0.00561 0.00759 3.14119 D6 -1.82742 0.00007 0.00242 0.00361 0.00595 -1.82147 D7 0.01421 -0.00007 -0.00213 -0.00182 -0.00384 0.01037 D8 -3.13292 -0.00006 -0.00221 -0.00163 -0.00377 -3.13669 D9 -3.12226 -0.00006 -0.00145 -0.00262 -0.00396 -3.12623 D10 0.01379 -0.00005 -0.00153 -0.00243 -0.00389 0.00989 D11 1.57870 0.00021 0.01329 0.01116 0.02448 1.60318 D12 -1.57546 0.00062 0.01315 0.02001 0.03332 -1.54214 D13 -0.09558 0.00014 0.00783 0.00761 0.01558 -0.08000 D14 -1.90059 -0.00014 -0.01126 -0.01345 -0.02473 -1.92532 D15 2.24494 -0.00033 -0.01922 -0.01225 -0.03146 2.21348 D16 0.27883 -0.00057 -0.02400 -0.02232 -0.04623 0.23259 D17 -0.09343 -0.00010 -0.00418 -0.00565 -0.00993 -0.10335 D18 1.77441 -0.00012 0.00222 0.00080 0.00295 1.77736 D19 3.00409 0.00021 0.00459 -0.00102 0.00355 3.00764 D20 -1.85173 -0.00028 -0.00685 -0.00799 -0.01490 -1.86663 D21 0.01611 -0.00030 -0.00045 -0.00153 -0.00202 0.01408 D22 1.24578 0.00002 0.00192 -0.00335 -0.00142 1.24436 D23 -3.13940 -0.00006 -0.00500 -0.00376 -0.00887 3.13492 D24 -1.27156 -0.00008 0.00140 0.00270 0.00400 -1.26756 D25 -0.04188 0.00025 0.00377 0.00087 0.00460 -0.03728 D26 0.46148 -0.00092 -0.00308 -0.08424 -0.08767 0.37381 D27 2.71512 0.00003 0.02426 -0.05862 -0.03423 2.68089 D28 2.22725 -0.00086 -0.00666 -0.08803 -0.09472 2.13253 D29 -1.80229 0.00010 0.02068 -0.06241 -0.04129 -1.84358 D30 -2.76764 -0.00098 -0.00229 -0.08688 -0.08950 -2.85713 D31 -0.51399 -0.00002 0.02505 -0.06126 -0.03606 -0.55006 D32 -1.85291 -0.00042 -0.02088 -0.01494 -0.03593 -1.88885 D33 2.26663 -0.00037 -0.03567 -0.01456 -0.05025 2.21639 D34 0.28973 -0.00058 -0.02481 -0.02293 -0.04775 0.24199 D35 1.41978 0.00006 0.00128 0.00251 0.00386 1.42363 D36 -1.63400 0.00011 -0.00072 0.00464 0.00396 -1.63003 D37 -0.08856 0.00016 0.00725 0.00737 0.01469 -0.07387 D38 1.82682 0.00041 0.01375 0.00915 0.02290 1.84973 D39 -2.23997 0.00038 0.02517 0.01127 0.03638 -2.20359 D40 -0.29111 0.00023 0.02060 0.01141 0.03208 -0.25903 D41 -1.46711 -0.00006 -0.00679 -0.00107 -0.00790 -1.47501 D42 1.63489 0.00022 0.00154 0.00306 0.00441 1.63930 D43 0.08916 -0.00010 -0.00621 -0.00419 -0.01039 0.07877 D44 3.12342 0.00021 -0.00011 0.00339 0.00322 3.12664 D45 -0.01233 0.00020 0.00000 0.00320 0.00318 -0.00915 D46 -0.00930 -0.00005 0.00301 -0.00146 0.00149 -0.00780 D47 3.13814 -0.00006 0.00313 -0.00166 0.00146 3.13960 D48 -1.21945 -0.00015 -0.00025 0.00192 0.00178 -1.21767 D49 1.92798 -0.00015 -0.00013 0.00173 0.00174 1.92973 D50 -1.47534 -0.00014 -0.01190 -0.00540 -0.01737 -1.49271 D51 1.67441 -0.00038 -0.00904 -0.00986 -0.01898 1.65542 D52 0.09208 -0.00009 -0.00628 -0.00398 -0.01031 0.08176 D53 1.85195 0.00025 0.01365 0.00684 0.02040 1.87235 D54 -2.21849 0.00045 0.01946 0.00883 0.02826 -2.19023 D55 -0.28657 0.00026 0.02055 0.01172 0.03223 -0.25434 Item Value Threshold Converged? Maximum Force 0.003801 0.000450 NO RMS Force 0.000584 0.000300 NO Maximum Displacement 0.131086 0.001800 NO RMS Displacement 0.020485 0.001200 NO Predicted change in Energy=-3.181232D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.990328 -0.728037 -0.564135 2 6 0 0.310326 -0.897897 -0.816606 3 6 0 2.560547 0.450149 1.986750 4 6 0 1.989342 1.644075 2.191366 5 6 0 -1.028038 1.759561 -0.378257 6 6 0 -1.635357 0.569530 -0.346061 7 1 0 -1.667052 -1.589596 -0.510561 8 1 0 2.496156 2.588881 2.101710 9 1 0 -1.557541 2.690029 -0.222816 10 1 0 -2.711371 0.500705 -0.148209 11 7 0 3.884572 0.283529 1.505693 12 1 0 4.503562 1.074834 1.632585 13 1 0 4.337493 -0.579471 1.775696 14 17 0 0.941099 -2.491743 -1.068261 15 1 0 1.071442 -0.124618 -0.893248 16 1 0 0.027271 1.902514 -0.565278 17 1 0 0.946889 1.752305 2.441084 18 1 0 2.006422 -0.490721 2.095411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335775 0.000000 3 C 4.528118 3.839209 0.000000 4 C 4.700865 4.281193 1.339255 0.000000 5 C 2.494818 3.007566 4.492857 3.964957 0.000000 6 C 1.465366 2.482022 4.802277 4.553199 1.336430 7 H 1.096863 2.117105 5.316927 5.579091 3.412139 8 H 5.501295 5.045002 2.142788 1.075898 4.388389 9 H 3.481581 4.088365 5.182460 4.416183 1.081807 10 H 2.155177 3.396099 5.688033 5.373788 2.114533 11 N 5.391856 4.423130 1.418528 2.431693 5.464584 12 H 6.185366 5.241511 2.071467 2.637722 5.925449 13 H 5.820873 4.799948 2.064509 3.260484 6.236947 14 Cl 2.663684 1.732499 4.539871 5.369262 4.735736 15 H 2.173322 1.087719 3.292747 3.672283 2.867606 16 H 2.820515 2.825878 3.878105 3.393464 1.081245 17 H 4.351580 4.247509 2.122716 1.077395 3.442248 18 H 4.013728 3.394463 1.097313 2.137020 4.515612 6 7 8 9 10 6 C 0.000000 7 H 2.165615 0.000000 8 H 5.209488 6.451041 0.000000 9 H 2.125503 4.290685 4.673983 0.000000 10 H 1.096216 2.364584 6.044911 2.475890 0.000000 11 N 5.829272 6.196323 2.756372 6.196417 6.803604 12 H 6.469675 7.054696 2.557753 6.541280 7.453597 13 H 6.441816 6.503990 3.679030 7.031010 7.386113 14 Cl 4.065844 2.815555 6.187056 5.814528 4.810590 15 H 2.847457 3.129211 4.285168 3.909382 3.905865 16 H 2.142249 3.881824 3.698557 1.802523 3.104702 17 H 3.979338 5.168481 1.793116 3.774634 4.653365 18 H 4.510817 4.636057 3.118305 5.309725 5.317361 11 12 13 14 15 11 N 0.000000 12 H 1.012627 0.000000 13 H 1.011340 1.668768 0.000000 14 Cl 4.794936 5.718932 4.824973 0.000000 15 H 3.719571 4.426959 4.242316 2.377163 0.000000 16 H 4.667849 5.054982 5.497129 4.516367 2.303719 17 H 3.415003 3.709793 4.168467 5.507039 3.828332 18 H 2.115343 2.983434 2.354567 3.892020 3.152824 16 17 18 16 H 0.000000 17 H 3.147455 0.000000 18 H 4.089484 2.504649 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 -1.958843 -0.494057 -0.359615 2 6 0 -1.219538 0.412748 0.284923 3 6 0 2.530072 0.089453 -0.473650 4 6 0 2.683392 -1.233785 -0.335307 5 6 0 -0.936817 -2.566930 0.579946 6 6 0 -1.812331 -1.944934 -0.215443 7 1 0 -2.748153 -0.181154 -1.054014 8 1 0 3.359896 -1.702807 0.357454 9 1 0 -0.881080 -3.644516 0.657458 10 1 0 -2.509631 -2.523244 -0.832711 11 7 0 3.157277 1.046096 0.365201 12 1 0 3.980790 0.726904 0.860534 13 1 0 3.313953 1.952797 -0.054507 14 17 0 -1.507961 2.102030 0.030582 15 1 0 -0.415375 0.222564 0.992230 16 1 0 -0.220311 -2.062223 1.213176 17 1 0 2.107278 -1.946084 -0.902319 18 1 0 1.831428 0.525618 -1.198738 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3570694 0.8735583 0.5558917 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 205.9713992840 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\1st optimise to minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.000330 0.000424 0.008477 Ang= 0.97 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) = 0.499832185248E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 1.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000512767 0.000020636 0.000136984 2 6 0.000926195 -0.000630524 -0.000386817 3 6 -0.000143021 -0.000468652 -0.000238819 4 6 -0.000391689 0.000037884 -0.000795446 5 6 -0.000709644 -0.001236724 -0.000555322 6 6 0.000284303 0.001258629 0.000000914 7 1 0.000279084 0.000093285 -0.000018027 8 1 0.000319808 -0.000231984 0.000056278 9 1 0.000293612 -0.000188185 0.000385228 10 1 0.000372292 0.000248462 -0.000050558 11 7 0.001601544 0.000467882 0.000754629 12 1 -0.000977398 -0.000531911 -0.000585692 13 1 -0.000355359 0.000643475 -0.000054943 14 17 -0.000148930 0.000507282 0.000354044 15 1 -0.000333276 0.000364875 0.000521552 16 1 0.000052895 -0.000384706 0.000328441 17 1 0.000191882 -0.000042487 0.000567023 18 1 -0.000749529 0.000072763 -0.000419470 ------------------------------------------------------------------- Cartesian Forces: Max 0.001601544 RMS 0.000531564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001614747 RMS 0.000290032 Search for a local minimum. Step number 13 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 DE= -3.67D-04 DEPred=-3.18D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.37D-01 DXNew= 5.0454D+00 7.1189D-01 Trust test= 1.15D+00 RLast= 2.37D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 0 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00201 0.00817 0.01008 0.01784 0.02154 Eigenvalues --- 0.02158 0.02326 0.02768 0.02878 0.03364 Eigenvalues --- 0.03436 0.03675 0.03703 0.03889 0.05004 Eigenvalues --- 0.05738 0.06608 0.08494 0.09261 0.10051 Eigenvalues --- 0.11320 0.12056 0.12187 0.12756 0.13888 Eigenvalues --- 0.15883 0.16037 0.16207 0.16753 0.17170 Eigenvalues --- 0.17326 0.20614 0.29192 0.32534 0.33320 Eigenvalues --- 0.33770 0.33835 0.35346 0.35693 0.36701 Eigenvalues --- 0.37258 0.42337 0.45182 0.46654 0.47550 Eigenvalues --- 0.48271 0.54716 0.76488 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-2.38980953D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.22817 -0.22817 Iteration 1 RMS(Cart)= 0.00883927 RMS(Int)= 0.00005102 Iteration 2 RMS(Cart)= 0.00003926 RMS(Int)= 0.00003428 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003428 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52425 0.00021 -0.00009 0.00140 0.00132 2.52557 R2 2.76914 -0.00002 0.00085 -0.00045 0.00040 2.76954 R3 2.07277 -0.00025 -0.00069 -0.00094 -0.00163 2.07114 R4 3.27395 -0.00057 -0.00211 -0.00222 -0.00433 3.26961 R5 2.05549 -0.00022 0.00069 -0.00003 0.00068 2.05617 R6 6.41461 -0.00037 0.00733 -0.03150 -0.02418 6.39042 R7 2.53083 -0.00064 0.00090 -0.00117 -0.00027 2.53055 R8 2.68063 0.00014 -0.00404 0.00040 -0.00364 2.67699 R9 6.22239 -0.00034 0.00635 -0.02959 -0.02322 6.19917 R10 2.07362 0.00012 0.00131 0.00037 0.00168 2.07531 R11 2.03315 -0.00006 -0.00207 -0.00019 -0.00226 2.03089 R12 6.41272 -0.00033 0.00716 -0.03200 -0.02484 6.38787 R13 2.03598 -0.00012 -0.00020 -0.00015 -0.00035 2.03563 R14 2.52549 -0.00161 0.00097 -0.00488 -0.00392 2.52157 R15 2.04432 -0.00025 -0.00081 -0.00099 -0.00180 2.04251 R16 2.04326 -0.00020 0.00016 -0.00026 -0.00011 2.04314 R17 6.50491 0.00009 0.01024 -0.02753 -0.01729 6.48762 R18 2.07155 -0.00039 -0.00005 -0.00151 -0.00157 2.06998 R19 1.91359 -0.00109 -0.00052 -0.00209 -0.00261 1.91098 R20 1.91116 -0.00072 -0.00109 -0.00153 -0.00262 1.90854 A1 2.17650 -0.00022 -0.00218 -0.00262 -0.00479 2.17170 A2 2.10609 -0.00006 0.00178 0.00053 0.00230 2.10839 A3 2.00059 0.00027 0.00040 0.00209 0.00249 2.00308 A4 2.09318 0.00012 0.00228 0.00141 0.00366 2.09685 A5 2.21963 -0.00026 -0.00437 -0.00443 -0.00878 2.21085 A6 1.88508 -0.00001 0.00055 -0.00231 -0.00174 1.88334 A7 1.97037 0.00014 0.00211 0.00304 0.00511 1.97548 A8 1.62387 -0.00021 -0.00260 -0.00435 -0.00691 1.61695 A9 1.18698 0.00003 -0.00013 0.00232 0.00216 1.18913 A10 2.15870 -0.00073 0.00339 -0.00420 -0.00081 2.15789 A11 1.66731 -0.00009 -0.00312 -0.00156 -0.00468 1.66263 A12 2.13398 0.00001 -0.00343 -0.00133 -0.00475 2.12922 A13 1.67598 0.00020 0.00205 0.00122 0.00329 1.67927 A14 1.98691 0.00072 0.00003 0.00552 0.00554 1.99245 A15 1.27507 0.00002 0.00028 0.00136 0.00159 1.27666 A16 2.17635 -0.00039 0.00259 -0.00236 0.00022 2.17657 A17 1.76235 -0.00013 -0.00182 -0.00252 -0.00433 1.75803 A18 2.13844 0.00018 -0.00253 0.00012 -0.00242 2.13602 A19 1.70903 0.00020 0.00254 0.00085 0.00339 1.71241 A20 1.96805 0.00021 0.00003 0.00232 0.00233 1.97038 A21 1.18229 0.00019 0.00101 0.00558 0.00658 1.18887 A22 2.14123 -0.00005 0.00194 0.00036 0.00230 2.14353 A23 2.17175 0.00015 -0.00221 -0.00176 -0.00398 2.16777 A24 1.81225 0.00019 0.00068 -0.00058 0.00010 1.81235 A25 1.97019 -0.00010 0.00027 0.00143 0.00170 1.97189 A26 1.73650 -0.00030 -0.00143 -0.00653 -0.00795 1.72856 A27 1.13953 -0.00001 -0.00041 0.00350 0.00307 1.14260 A28 2.19552 -0.00008 -0.00182 -0.00272 -0.00455 2.19097 A29 1.98596 0.00027 -0.00057 0.00291 0.00234 1.98830 A30 2.10170 -0.00019 0.00239 -0.00018 0.00221 2.10391 A31 2.02224 -0.00020 0.00393 -0.00166 0.00214 2.02438 A32 2.01274 0.00001 0.00305 0.00011 0.00302 2.01576 A33 1.93865 0.00025 0.00336 0.00244 0.00560 1.94425 A34 1.95942 0.00004 0.00117 -0.00186 -0.00079 1.95863 A35 1.99736 0.00006 0.00115 -0.00277 -0.00167 1.99569 A36 1.94497 -0.00022 -0.00056 -0.00538 -0.00599 1.93898 A37 1.84442 -0.00006 0.00041 -0.00086 -0.00052 1.84390 D1 -3.13276 -0.00013 -0.00043 -0.00389 -0.00431 -3.13707 D2 0.00487 0.00009 0.00171 0.00175 0.00350 0.00837 D3 1.32540 0.00009 0.00133 0.00245 0.00376 1.32916 D4 0.00356 -0.00014 -0.00041 -0.00352 -0.00392 -0.00037 D5 3.14119 0.00008 0.00173 0.00212 0.00389 -3.13811 D6 -1.82147 0.00008 0.00136 0.00281 0.00415 -1.81733 D7 0.01037 -0.00002 -0.00088 -0.00039 -0.00125 0.00912 D8 -3.13669 -0.00003 -0.00086 0.00038 -0.00047 -3.13716 D9 -3.12623 -0.00001 -0.00090 -0.00073 -0.00162 -3.12785 D10 0.00989 -0.00002 -0.00089 0.00004 -0.00084 0.00905 D11 1.60318 0.00016 0.00559 0.00214 0.00773 1.61092 D12 -1.54214 0.00036 0.00760 0.00744 0.01508 -1.52706 D13 -0.08000 0.00006 0.00355 0.00204 0.00564 -0.07436 D14 -1.92532 0.00007 -0.00564 -0.00318 -0.00881 -1.93413 D15 2.21348 0.00003 -0.00718 -0.00224 -0.00943 2.20405 D16 0.23259 -0.00021 -0.01055 -0.00708 -0.01760 0.21499 D17 -0.10335 0.00002 -0.00226 0.00071 -0.00156 -0.10491 D18 1.77736 0.00001 0.00067 -0.00119 -0.00052 1.77684 D19 3.00764 0.00015 0.00081 0.00390 0.00470 3.01234 D20 -1.86663 0.00001 -0.00340 0.00127 -0.00214 -1.86877 D21 0.01408 0.00000 -0.00046 -0.00063 -0.00110 0.01299 D22 1.24436 0.00013 -0.00032 0.00446 0.00413 1.24849 D23 3.13492 0.00004 -0.00202 0.00053 -0.00150 3.13341 D24 -1.26756 0.00003 0.00091 -0.00137 -0.00046 -1.26802 D25 -0.03728 0.00017 0.00105 0.00372 0.00476 -0.03252 D26 0.37381 -0.00023 -0.02000 0.00121 -0.01884 0.35497 D27 2.68089 -0.00006 -0.00781 0.00331 -0.00447 2.67642 D28 2.13253 -0.00037 -0.02161 -0.00083 -0.02247 2.11006 D29 -1.84358 -0.00020 -0.00942 0.00127 -0.00809 -1.85167 D30 -2.85713 -0.00027 -0.02042 0.00109 -0.01939 -2.87652 D31 -0.55006 -0.00010 -0.00823 0.00319 -0.00501 -0.55507 D32 -1.88885 -0.00024 -0.00820 -0.00638 -0.01460 -1.90344 D33 2.21639 0.00048 -0.01146 -0.00201 -0.01347 2.20292 D34 0.24199 -0.00021 -0.01089 -0.00741 -0.01830 0.22369 D35 1.42363 -0.00003 0.00088 0.00125 0.00214 1.42578 D36 -1.63003 0.00005 0.00090 0.00155 0.00246 -1.62757 D37 -0.07387 0.00007 0.00335 0.00182 0.00520 -0.06867 D38 1.84973 0.00029 0.00523 0.00802 0.01324 1.86297 D39 -2.20359 -0.00009 0.00830 0.00497 0.01325 -2.19033 D40 -0.25903 0.00005 0.00732 0.00708 0.01443 -0.24460 D41 -1.47501 0.00009 -0.00180 -0.00223 -0.00403 -1.47904 D42 1.63930 0.00020 0.00101 0.00054 0.00153 1.64084 D43 0.07877 -0.00003 -0.00237 -0.00185 -0.00423 0.07455 D44 3.12664 0.00011 0.00073 0.00474 0.00547 3.13211 D45 -0.00915 0.00013 0.00073 0.00392 0.00464 -0.00451 D46 -0.00780 -0.00005 0.00034 -0.00012 0.00021 -0.00759 D47 3.13960 -0.00004 0.00033 -0.00094 -0.00062 3.13898 D48 -1.21767 -0.00015 0.00041 -0.00399 -0.00355 -1.22122 D49 1.92973 -0.00014 0.00040 -0.00481 -0.00438 1.92535 D50 -1.49271 -0.00018 -0.00396 -0.00424 -0.00821 -1.50092 D51 1.65542 -0.00033 -0.00433 -0.00868 -0.01302 1.64240 D52 0.08176 -0.00001 -0.00235 -0.00180 -0.00418 0.07759 D53 1.87235 0.00016 0.00465 0.00549 0.01013 1.88248 D54 -2.19023 0.00005 0.00645 0.00281 0.00926 -2.18097 D55 -0.25434 0.00007 0.00735 0.00719 0.01453 -0.23981 Item Value Threshold Converged? Maximum Force 0.001615 0.000450 NO RMS Force 0.000290 0.000300 YES Maximum Displacement 0.033642 0.001800 NO RMS Displacement 0.008846 0.001200 NO Predicted change in Energy=-5.433571D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.989254 -0.728069 -0.560833 2 6 0 0.312561 -0.893621 -0.813879 3 6 0 2.554739 0.447020 1.982623 4 6 0 1.983326 1.640641 2.187507 5 6 0 -1.019206 1.755293 -0.377703 6 6 0 -1.632582 0.570754 -0.343801 7 1 0 -1.664329 -1.589741 -0.505920 8 1 0 2.489737 2.584539 2.100424 9 1 0 -1.539738 2.689199 -0.219250 10 1 0 -2.707926 0.506158 -0.145473 11 7 0 3.877531 0.282189 1.503239 12 1 0 4.491711 1.077744 1.615015 13 1 0 4.334253 -0.576850 1.774281 14 17 0 0.954822 -2.481326 -1.059447 15 1 0 1.065129 -0.111121 -0.886339 16 1 0 0.037320 1.887481 -0.565433 17 1 0 0.941511 1.745775 2.440393 18 1 0 1.995830 -0.492037 2.091461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336474 0.000000 3 C 4.517730 3.826892 0.000000 4 C 4.690458 4.268753 1.339112 0.000000 5 C 2.490285 2.996764 4.478370 3.950778 0.000000 6 C 1.465577 2.479708 4.791786 4.541693 1.334358 7 H 1.096001 2.118376 5.304882 5.567342 3.409087 8 H 5.491725 5.032976 2.141749 1.074700 4.375094 9 H 3.478136 4.076910 5.161429 4.393624 1.080852 10 H 2.156311 3.395511 5.676965 5.360755 2.113302 11 N 5.382064 4.411414 1.416601 2.429327 5.448487 12 H 6.167354 5.220258 2.069978 2.633742 5.899169 13 H 5.815097 4.793007 2.063586 3.258049 6.223299 14 Cl 2.664950 1.730205 4.515433 5.347068 4.723399 15 H 2.169578 1.088078 3.280458 3.655173 2.843706 16 H 2.809800 2.805710 3.860688 3.380318 1.081185 17 H 4.342248 4.237012 2.121043 1.077211 3.433099 18 H 4.000137 3.381665 1.098204 2.134876 4.498633 6 7 8 9 10 6 C 0.000000 7 H 2.166802 0.000000 8 H 5.198373 6.440023 0.000000 9 H 2.124133 4.290341 4.650646 0.000000 10 H 1.095387 2.368926 6.031536 2.477049 0.000000 11 N 5.818606 6.184905 2.753801 6.173125 6.792398 12 H 6.449881 7.036381 2.552245 6.506896 7.433761 13 H 6.434780 6.496787 3.674642 7.010351 7.379068 14 Cl 4.064727 2.821572 6.164717 5.801990 4.814160 15 H 2.834951 3.127455 4.268120 3.882285 3.894337 16 H 2.138098 3.871720 3.688771 1.802694 3.101740 17 H 3.969681 5.157211 1.793351 3.757705 4.641309 18 H 4.497266 4.620400 3.115982 5.287711 5.303356 11 12 13 14 15 11 N 0.000000 12 H 1.011246 0.000000 13 H 1.009954 1.669683 0.000000 14 Cl 4.769340 5.685886 4.803914 0.000000 15 H 3.711386 4.405864 4.240634 2.379076 0.000000 16 H 4.647966 5.025100 5.478213 4.491362 2.270195 17 H 3.411826 3.705595 4.165212 5.487936 3.811889 18 H 2.118073 2.986743 2.361360 3.869003 3.143023 16 17 18 16 H 0.000000 17 H 3.142074 0.000000 18 H 4.069023 2.498228 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 -1.961790 -0.486529 -0.362140 2 6 0 -1.216985 0.415197 0.284634 3 6 0 2.518891 0.079877 -0.474242 4 6 0 2.667065 -1.243741 -0.335313 5 6 0 -0.945224 -2.554316 0.582514 6 6 0 -1.819673 -1.937737 -0.214783 7 1 0 -2.747905 -0.170390 -1.057337 8 1 0 3.342538 -1.714737 0.355252 9 1 0 -0.884016 -3.630389 0.663521 10 1 0 -2.516738 -2.517017 -0.829930 11 7 0 3.150347 1.032339 0.362920 12 1 0 3.962061 0.706927 0.870704 13 1 0 3.315365 1.936829 -0.055020 14 17 0 -1.484803 2.105686 0.031389 15 1 0 -0.414024 0.209528 0.989523 16 1 0 -0.230446 -2.042296 1.211712 17 1 0 2.089426 -1.951965 -0.905518 18 1 0 1.819273 0.513976 -1.200978 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3605589 0.8803333 0.5592994 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 206.2234680285 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\1st optimise to minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000191 -0.000159 0.002450 Ang= 0.28 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) = 0.499125537301E-01 A.U. after 12 cycles NFock= 11 Conv=0.40D-08 -V/T= 1.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000099348 -0.000279388 -0.000152591 2 6 0.000032785 0.000132690 0.000360066 3 6 -0.001218552 -0.000746373 0.000052965 4 6 -0.000812111 0.000046091 -0.000339217 5 6 0.000613549 0.000920034 -0.000291950 6 6 -0.000791911 -0.001201467 -0.000033686 7 1 0.000169401 -0.000088501 -0.000038095 8 1 0.000435543 0.000324737 -0.000064682 9 1 0.000072327 0.000279229 0.000264301 10 1 0.000001533 0.000101108 0.000018268 11 7 0.001513067 -0.000002023 -0.000157193 12 1 -0.000452623 -0.000220347 -0.000256436 13 1 0.000025042 0.000239883 0.000107217 14 17 -0.000041112 0.000117611 0.000156252 15 1 0.000065810 -0.000003759 0.000211262 16 1 0.000284996 0.000075719 0.000236516 17 1 0.000028568 0.000210662 0.000434801 18 1 -0.000025661 0.000094093 -0.000507797 ------------------------------------------------------------------- Cartesian Forces: Max 0.001513067 RMS 0.000438816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001524504 RMS 0.000231691 Search for a local minimum. Step number 14 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 DE= -7.07D-05 DEPred=-5.43D-05 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 8.44D-02 DXNew= 5.0454D+00 2.5324D-01 Trust test= 1.30D+00 RLast= 8.44D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00202 0.00636 0.00818 0.01830 0.02154 Eigenvalues --- 0.02157 0.02328 0.02722 0.02868 0.03375 Eigenvalues --- 0.03490 0.03665 0.03721 0.03820 0.05032 Eigenvalues --- 0.05738 0.06585 0.08457 0.09167 0.10041 Eigenvalues --- 0.11351 0.11860 0.12113 0.12744 0.13852 Eigenvalues --- 0.15818 0.15950 0.16107 0.16551 0.16874 Eigenvalues --- 0.17315 0.20647 0.29389 0.32494 0.33361 Eigenvalues --- 0.33772 0.33867 0.35503 0.36442 0.37045 Eigenvalues --- 0.37253 0.43320 0.46568 0.47064 0.47754 Eigenvalues --- 0.50638 0.60585 0.77054 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-1.35376189D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.29912 -0.21267 -0.08645 Iteration 1 RMS(Cart)= 0.01005988 RMS(Int)= 0.00003224 Iteration 2 RMS(Cart)= 0.00002395 RMS(Int)= 0.00002320 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52557 -0.00017 0.00036 0.00000 0.00037 2.52594 R2 2.76954 0.00031 0.00044 0.00038 0.00083 2.77037 R3 2.07114 -0.00004 -0.00075 -0.00055 -0.00130 2.06984 R4 3.26961 -0.00015 -0.00210 -0.00158 -0.00368 3.26594 R5 2.05617 -0.00008 0.00047 0.00002 0.00049 2.05666 R6 6.39042 -0.00030 -0.00446 -0.03645 -0.04092 6.34951 R7 2.53055 0.00047 0.00026 0.00107 0.00132 2.53188 R8 2.67699 0.00112 -0.00262 0.00311 0.00049 2.67748 R9 6.19917 -0.00028 -0.00454 -0.03386 -0.03839 6.16078 R10 2.07531 -0.00020 0.00100 -0.00036 0.00064 2.07595 R11 2.03089 0.00050 -0.00146 0.00105 -0.00042 2.03047 R12 6.38787 -0.00036 -0.00472 -0.03629 -0.04102 6.34686 R13 2.03563 0.00004 -0.00018 0.00019 0.00001 2.03565 R14 2.52157 0.00152 -0.00080 0.00287 0.00206 2.52364 R15 2.04251 0.00025 -0.00085 0.00024 -0.00061 2.04191 R16 2.04314 0.00002 0.00003 0.00056 0.00057 2.04372 R17 6.48762 0.00002 -0.00129 -0.03157 -0.03286 6.45476 R18 2.06998 0.00000 -0.00049 -0.00045 -0.00094 2.06904 R19 1.91098 -0.00048 -0.00098 -0.00128 -0.00226 1.90872 R20 1.90854 -0.00016 -0.00120 -0.00072 -0.00192 1.90662 A1 2.17170 -0.00010 -0.00226 -0.00146 -0.00372 2.16798 A2 2.10839 -0.00015 0.00136 -0.00071 0.00065 2.10904 A3 2.00308 0.00025 0.00090 0.00218 0.00307 2.00616 A4 2.09685 -0.00007 0.00196 0.00023 0.00217 2.09901 A5 2.21085 0.00010 -0.00428 -0.00196 -0.00623 2.20462 A6 1.88334 0.00018 -0.00031 -0.00107 -0.00138 1.88196 A7 1.97548 -0.00003 0.00233 0.00172 0.00403 1.97952 A8 1.61695 -0.00014 -0.00305 -0.00311 -0.00613 1.61082 A9 1.18913 -0.00005 0.00059 0.00265 0.00323 1.19236 A10 2.15789 -0.00038 0.00104 -0.00324 -0.00220 2.15569 A11 1.66263 0.00008 -0.00258 0.00074 -0.00186 1.66076 A12 2.12922 0.00019 -0.00272 0.00078 -0.00194 2.12729 A13 1.67927 0.00006 0.00176 0.00007 0.00186 1.68113 A14 1.99245 0.00018 0.00167 0.00260 0.00425 1.99671 A15 1.27666 -0.00005 0.00058 0.00138 0.00193 1.27860 A16 2.17657 -0.00020 0.00104 -0.00278 -0.00173 2.17484 A17 1.75803 -0.00010 -0.00198 -0.00141 -0.00340 1.75462 A18 2.13602 0.00010 -0.00168 0.00145 -0.00024 2.13578 A19 1.71241 0.00004 0.00198 -0.00013 0.00185 1.71426 A20 1.97038 0.00010 0.00071 0.00139 0.00207 1.97245 A21 1.18887 0.00022 0.00235 0.00579 0.00814 1.19701 A22 2.14353 0.00016 0.00142 0.00067 0.00208 2.14561 A23 2.16777 -0.00005 -0.00203 -0.00045 -0.00249 2.16528 A24 1.81235 0.00000 0.00029 -0.00034 -0.00005 1.81231 A25 1.97189 -0.00011 0.00061 -0.00021 0.00041 1.97230 A26 1.72856 -0.00017 -0.00292 -0.00581 -0.00871 1.71984 A27 1.14260 0.00004 0.00076 0.00364 0.00439 1.14700 A28 2.19097 -0.00015 -0.00205 -0.00110 -0.00316 2.18781 A29 1.98830 0.00018 0.00048 0.00139 0.00187 1.99017 A30 2.10391 -0.00003 0.00157 -0.00027 0.00130 2.10521 A31 2.02438 -0.00017 0.00213 -0.00066 0.00138 2.02576 A32 2.01576 0.00011 0.00206 0.00084 0.00281 2.01857 A33 1.94425 0.00006 0.00295 0.00117 0.00400 1.94825 A34 1.95863 0.00003 0.00021 -0.00274 -0.00260 1.95603 A35 1.99569 -0.00001 -0.00007 -0.00343 -0.00353 1.99216 A36 1.93898 -0.00025 -0.00200 -0.00596 -0.00800 1.93098 A37 1.84390 0.00006 0.00000 -0.00108 -0.00113 1.84278 D1 -3.13707 -0.00006 -0.00145 -0.00367 -0.00513 3.14099 D2 0.00837 -0.00005 0.00169 -0.00147 0.00025 0.00862 D3 1.32916 0.00003 0.00163 0.00085 0.00245 1.33161 D4 -0.00037 -0.00004 -0.00133 -0.00228 -0.00361 -0.00398 D5 -3.13811 -0.00004 0.00182 -0.00008 0.00176 -3.13635 D6 -1.81733 0.00004 0.00175 0.00223 0.00397 -1.81336 D7 0.00912 -0.00003 -0.00071 -0.00037 -0.00106 0.00806 D8 -3.13716 0.00001 -0.00047 0.00159 0.00114 -3.13603 D9 -3.12785 -0.00004 -0.00083 -0.00167 -0.00250 -3.13034 D10 0.00905 0.00000 -0.00059 0.00029 -0.00029 0.00876 D11 1.61092 0.00016 0.00443 0.00152 0.00595 1.61687 D12 -1.52706 0.00016 0.00739 0.00359 0.01101 -1.51605 D13 -0.07436 -0.00001 0.00303 0.00041 0.00349 -0.07086 D14 -1.93413 -0.00002 -0.00477 -0.00068 -0.00545 -1.93958 D15 2.20405 0.00006 -0.00554 0.00065 -0.00491 2.19914 D16 0.21499 0.00003 -0.00926 -0.00219 -0.01143 0.20356 D17 -0.10491 0.00003 -0.00133 0.00147 0.00014 -0.10477 D18 1.77684 -0.00008 0.00010 -0.00098 -0.00088 1.77596 D19 3.01234 0.00011 0.00171 0.00499 0.00670 3.01904 D20 -1.86877 -0.00001 -0.00193 0.00159 -0.00034 -1.86911 D21 0.01299 -0.00013 -0.00050 -0.00085 -0.00137 0.01162 D22 1.24849 0.00006 0.00111 0.00511 0.00621 1.25470 D23 3.13341 0.00001 -0.00122 -0.00043 -0.00164 3.13177 D24 -1.26802 -0.00010 0.00021 -0.00287 -0.00267 -1.27069 D25 -0.03252 0.00009 0.00182 0.00309 0.00491 -0.02760 D26 0.35497 -0.00017 -0.01321 -0.00035 -0.01359 0.34138 D27 2.67642 -0.00015 -0.00430 0.00169 -0.00258 2.67383 D28 2.11006 -0.00012 -0.01491 -0.00016 -0.01509 2.09497 D29 -1.85167 -0.00010 -0.00599 0.00188 -0.00409 -1.85576 D30 -2.87652 -0.00015 -0.01354 0.00135 -0.01221 -2.88873 D31 -0.55507 -0.00013 -0.00462 0.00339 -0.00121 -0.55627 D32 -1.90344 -0.00015 -0.00747 -0.00285 -0.01033 -1.91377 D33 2.20292 0.00021 -0.00837 0.00031 -0.00806 2.19486 D34 0.22369 0.00003 -0.00960 -0.00237 -0.01196 0.21173 D35 1.42578 -0.00001 0.00097 0.00180 0.00278 1.42856 D36 -1.62757 0.00000 0.00108 0.00036 0.00145 -1.62612 D37 -0.06867 -0.00001 0.00283 0.00027 0.00314 -0.06553 D38 1.86297 0.00008 0.00594 0.00297 0.00891 1.87187 D39 -2.19033 -0.00016 0.00711 -0.00050 0.00659 -2.18375 D40 -0.24460 -0.00007 0.00709 0.00101 0.00812 -0.23648 D41 -1.47904 0.00005 -0.00189 -0.00132 -0.00320 -1.48224 D42 1.64084 0.00011 0.00084 0.00177 0.00262 1.64345 D43 0.07455 0.00001 -0.00216 0.00002 -0.00215 0.07240 D44 3.13211 0.00012 0.00191 0.00511 0.00703 3.13914 D45 -0.00451 0.00008 0.00166 0.00303 0.00470 0.00019 D46 -0.00759 0.00003 0.00019 0.00185 0.00204 -0.00556 D47 3.13898 -0.00002 -0.00006 -0.00023 -0.00030 3.13868 D48 -1.22122 -0.00002 -0.00091 -0.00232 -0.00321 -1.22444 D49 1.92535 -0.00006 -0.00116 -0.00441 -0.00555 1.91980 D50 -1.50092 -0.00002 -0.00396 -0.00210 -0.00607 -1.50699 D51 1.64240 -0.00011 -0.00554 -0.00508 -0.01063 1.63177 D52 0.07759 0.00003 -0.00214 0.00012 -0.00205 0.07553 D53 1.88248 -0.00010 0.00479 0.00087 0.00565 1.88813 D54 -2.18097 0.00000 0.00521 -0.00102 0.00421 -2.17676 D55 -0.23981 -0.00005 0.00713 0.00121 0.00833 -0.23148 Item Value Threshold Converged? Maximum Force 0.001525 0.000450 NO RMS Force 0.000232 0.000300 YES Maximum Displacement 0.035467 0.001800 NO RMS Displacement 0.010060 0.001200 NO Predicted change in Energy=-3.577887D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.984675 -0.728382 -0.556479 2 6 0 0.317938 -0.890661 -0.808566 3 6 0 2.543682 0.442943 1.974818 4 6 0 1.972394 1.637234 2.180718 5 6 0 -1.007631 1.754433 -0.374052 6 6 0 -1.626789 0.571670 -0.340251 7 1 0 -1.657523 -1.590872 -0.500830 8 1 0 2.481028 2.579859 2.095543 9 1 0 -1.520970 2.691120 -0.210816 10 1 0 -2.701702 0.510400 -0.141267 11 7 0 3.867814 0.281078 1.497361 12 1 0 4.477507 1.079747 1.600346 13 1 0 4.327934 -0.575257 1.767433 14 17 0 0.968389 -2.474029 -1.046767 15 1 0 1.064071 -0.101459 -0.878763 16 1 0 0.049943 1.879332 -0.562611 17 1 0 0.931565 1.742053 2.437791 18 1 0 1.982460 -0.495178 2.083259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336668 0.000000 3 C 4.497640 3.805215 0.000000 4 C 4.672541 4.250094 1.339812 0.000000 5 C 2.489613 2.990394 4.455223 3.926975 0.000000 6 C 1.466015 2.477841 4.771681 4.521596 1.335450 7 H 1.095314 2.118359 5.283499 5.548663 3.410205 8 H 5.476201 5.015707 2.141240 1.074479 4.353271 9 H 3.478518 4.070386 5.133487 4.362763 1.080531 10 H 2.157583 3.395068 5.656537 5.339338 2.114635 11 N 5.365064 4.392254 1.416860 2.428735 5.426133 12 H 6.144644 5.194938 2.070128 2.631200 5.868576 13 H 5.800674 4.776538 2.064775 3.257989 6.203359 14 Cl 2.664981 1.728259 4.485559 5.322327 4.715621 15 H 2.166624 1.088339 3.260144 3.634354 2.826839 16 H 2.805467 2.793775 3.836729 3.358613 1.081488 17 H 4.329050 4.224518 2.121545 1.077218 3.415713 18 H 3.978252 3.360014 1.098544 2.134661 4.476580 6 7 8 9 10 6 C 0.000000 7 H 2.168714 0.000000 8 H 5.180741 6.423687 0.000000 9 H 2.126034 4.293974 4.620353 0.000000 10 H 1.094891 2.373803 6.012210 2.480827 0.000000 11 N 5.801028 6.166548 2.750525 6.145337 6.774675 12 H 6.425456 7.013255 2.545875 6.469819 7.409346 13 H 6.420007 6.480909 3.670623 6.985153 7.364615 14 Cl 4.063298 2.823726 6.140356 5.794349 4.816255 15 H 2.825567 3.125422 4.247791 3.863559 3.885784 16 H 2.137956 3.868020 3.669699 1.802922 3.102105 17 H 3.953794 5.142690 1.794405 3.732395 4.622676 18 H 4.476410 4.596471 3.115216 5.262062 5.282147 11 12 13 14 15 11 N 0.000000 12 H 1.010051 0.000000 13 H 1.008940 1.670129 0.000000 14 Cl 4.740239 5.652471 4.776148 0.000000 15 H 3.695033 4.380955 4.228431 2.380434 0.000000 16 H 4.623206 4.992097 5.454843 4.475455 2.247653 17 H 3.411805 3.703197 4.165889 5.469812 3.796791 18 H 2.121417 2.989791 2.367996 3.839434 3.126024 16 17 18 16 H 0.000000 17 H 3.130258 0.000000 18 H 4.046424 2.497053 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 -1.960755 -0.482134 -0.362257 2 6 0 -1.212087 0.416220 0.285153 3 6 0 2.500748 0.075503 -0.475396 4 6 0 2.648364 -1.248966 -0.337239 5 6 0 -0.941497 -2.546825 0.584494 6 6 0 -1.819370 -1.933717 -0.213545 7 1 0 -2.745221 -0.163184 -1.056949 8 1 0 3.325976 -1.718937 0.351584 9 1 0 -0.872485 -3.622099 0.665542 10 1 0 -2.515598 -2.514657 -0.827191 11 7 0 3.137087 1.025076 0.361787 12 1 0 3.941640 0.695147 0.875640 13 1 0 3.305848 1.929288 -0.052797 14 17 0 -1.466255 2.106779 0.031603 15 1 0 -0.409799 0.200071 0.988073 16 1 0 -0.228130 -2.029095 1.211135 17 1 0 2.072486 -1.956350 -0.910276 18 1 0 1.799591 0.508570 -1.201778 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3630768 0.8898207 0.5636107 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 206.4994863122 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\1st optimise to minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000098 -0.000350 0.001250 Ang= 0.15 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) = 0.498661886964E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 1.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000080538 0.000060375 -0.000228418 2 6 -0.000250236 0.000771611 0.000801379 3 6 -0.001141255 -0.000013248 0.000164467 4 6 -0.000434843 -0.000733349 -0.000122629 5 6 0.000162517 -0.000339137 0.000025580 6 6 -0.000007977 -0.000232664 -0.000099753 7 1 -0.000072985 -0.000137065 -0.000019037 8 1 0.000303313 0.000484715 -0.000134090 9 1 -0.000080619 0.000234783 0.000077369 10 1 -0.000059198 0.000094350 0.000013526 11 7 0.000144866 -0.000278604 -0.000558440 12 1 -0.000101336 0.000072890 0.000020686 13 1 0.000151116 -0.000013500 0.000292603 14 17 0.000184743 -0.000343197 -0.000042299 15 1 0.000397823 -0.000252494 0.000010390 16 1 0.000160057 0.000198168 0.000211980 17 1 0.000066292 0.000278217 0.000206108 18 1 0.000497184 0.000148150 -0.000619422 ------------------------------------------------------------------- Cartesian Forces: Max 0.001141255 RMS 0.000330203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000579444 RMS 0.000130974 Search for a local minimum. Step number 15 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 DE= -4.64D-05 DEPred=-3.58D-05 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 9.22D-02 DXNew= 5.0454D+00 2.7659D-01 Trust test= 1.30D+00 RLast= 9.22D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00161 0.00470 0.00818 0.01733 0.02154 Eigenvalues --- 0.02158 0.02334 0.02781 0.02869 0.03385 Eigenvalues --- 0.03550 0.03684 0.03767 0.03847 0.05063 Eigenvalues --- 0.05739 0.06559 0.08452 0.09076 0.10042 Eigenvalues --- 0.11515 0.11771 0.12132 0.12768 0.13839 Eigenvalues --- 0.15912 0.16043 0.16345 0.16504 0.17148 Eigenvalues --- 0.17525 0.20598 0.30277 0.32416 0.33443 Eigenvalues --- 0.33788 0.34036 0.35596 0.36403 0.36736 Eigenvalues --- 0.37269 0.43199 0.46618 0.47672 0.48276 Eigenvalues --- 0.48808 0.62698 0.77274 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-7.71177273D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.90559 -0.65657 -0.44007 0.19105 Iteration 1 RMS(Cart)= 0.01860173 RMS(Int)= 0.00005818 Iteration 2 RMS(Cart)= 0.00005636 RMS(Int)= 0.00003659 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52594 -0.00005 0.00074 0.00021 0.00094 2.52688 R2 2.77037 0.00003 0.00014 -0.00015 -0.00001 2.77036 R3 2.06984 0.00015 -0.00100 0.00005 -0.00096 2.06888 R4 3.26594 0.00039 -0.00264 0.00028 -0.00236 3.26357 R5 2.05666 -0.00011 0.00004 0.00032 0.00034 2.05700 R6 6.34951 -0.00030 -0.04922 -0.03650 -0.08571 6.26380 R7 2.53188 -0.00006 0.00038 -0.00035 0.00002 2.53190 R8 2.67748 0.00029 0.00292 -0.00064 0.00228 2.67975 R9 6.16078 -0.00036 -0.04586 -0.03381 -0.07970 6.08108 R10 2.07595 -0.00050 -0.00010 -0.00094 -0.00103 2.07491 R11 2.03047 0.00058 0.00079 0.00068 0.00147 2.03194 R12 6.34686 -0.00028 -0.04933 -0.03508 -0.08440 6.26245 R13 2.03565 0.00000 0.00010 -0.00020 -0.00010 2.03555 R14 2.52364 0.00016 0.00008 0.00006 0.00014 2.52378 R15 2.04191 0.00025 -0.00032 0.00016 -0.00016 2.04175 R16 2.04372 0.00000 0.00036 0.00026 0.00062 2.04433 R17 6.45476 0.00001 -0.04263 -0.03059 -0.07321 6.38155 R18 2.06904 0.00006 -0.00119 -0.00002 -0.00122 2.06783 R19 1.90872 0.00000 -0.00226 -0.00006 -0.00232 1.90640 R20 1.90662 0.00016 -0.00148 -0.00007 -0.00154 1.90508 A1 2.16798 -0.00008 -0.00274 -0.00047 -0.00322 2.16476 A2 2.10904 0.00001 -0.00033 0.00019 -0.00013 2.10891 A3 2.00616 0.00007 0.00307 0.00028 0.00335 2.00951 A4 2.09901 0.00001 0.00096 0.00033 0.00129 2.10031 A5 2.20462 0.00015 -0.00416 0.00001 -0.00419 2.20043 A6 1.88196 0.00015 -0.00214 0.00049 -0.00166 1.88030 A7 1.97952 -0.00016 0.00316 -0.00033 0.00287 1.98239 A8 1.61082 -0.00007 -0.00510 -0.00158 -0.00671 1.60411 A9 1.19236 -0.00003 0.00357 0.00246 0.00606 1.19842 A10 2.15569 0.00002 -0.00503 -0.00028 -0.00531 2.15038 A11 1.66076 0.00009 -0.00024 0.00220 0.00192 1.66268 A12 2.12729 0.00019 -0.00006 0.00194 0.00187 2.12915 A13 1.68113 -0.00012 0.00079 -0.00222 -0.00144 1.67969 A14 1.99671 -0.00021 0.00521 -0.00156 0.00366 2.00036 A15 1.27860 0.00002 0.00191 0.00116 0.00312 1.28171 A16 2.17484 -0.00004 -0.00368 -0.00115 -0.00484 2.17000 A17 1.75462 -0.00007 -0.00263 -0.00116 -0.00387 1.75076 A18 2.13578 0.00005 0.00130 0.00128 0.00259 2.13837 A19 1.71426 -0.00001 0.00039 -0.00108 -0.00071 1.71355 A20 1.97245 -0.00001 0.00243 -0.00009 0.00233 1.97478 A21 1.19701 0.00011 0.00816 0.00534 0.01352 1.21052 A22 2.14561 0.00004 0.00083 0.00028 0.00108 2.14669 A23 2.16528 0.00003 -0.00139 0.00012 -0.00131 2.16397 A24 1.81231 0.00007 -0.00058 0.00027 -0.00034 1.81197 A25 1.97230 -0.00006 0.00057 -0.00040 0.00020 1.97250 A26 1.71984 -0.00005 -0.00867 -0.00339 -0.01208 1.70776 A27 1.14700 -0.00002 0.00509 0.00329 0.00840 1.15540 A28 2.18781 -0.00004 -0.00248 -0.00042 -0.00290 2.18491 A29 1.99017 0.00012 0.00276 0.00046 0.00321 1.99338 A30 2.10521 -0.00008 -0.00028 -0.00003 -0.00031 2.10490 A31 2.02576 -0.00020 -0.00151 0.00006 -0.00131 2.02445 A32 2.01857 -0.00002 0.00074 -0.00035 0.00053 2.01910 A33 1.94825 0.00005 0.00220 -0.00004 0.00235 1.95060 A34 1.95603 -0.00005 -0.00353 -0.00303 -0.00648 1.94955 A35 1.99216 0.00003 -0.00457 -0.00316 -0.00773 1.98443 A36 1.93098 -0.00014 -0.00826 -0.00552 -0.01374 1.91724 A37 1.84278 0.00003 -0.00149 -0.00103 -0.00247 1.84031 D1 3.14099 -0.00001 -0.00536 -0.00233 -0.00771 3.13328 D2 0.00862 -0.00013 -0.00033 -0.00426 -0.00464 0.00398 D3 1.33161 -0.00003 0.00204 -0.00084 0.00119 1.33280 D4 -0.00398 0.00002 -0.00391 -0.00034 -0.00426 -0.00824 D5 -3.13635 -0.00010 0.00112 -0.00227 -0.00119 -3.13754 D6 -1.81336 0.00000 0.00349 0.00115 0.00464 -1.80872 D7 0.00806 -0.00001 -0.00054 0.00016 -0.00041 0.00765 D8 -3.13603 0.00002 0.00163 0.00154 0.00316 -3.13287 D9 -3.13034 -0.00004 -0.00191 -0.00173 -0.00367 -3.13402 D10 0.00876 -0.00001 0.00027 -0.00035 -0.00010 0.00866 D11 1.61687 0.00008 0.00264 0.00109 0.00369 1.62056 D12 -1.51605 -0.00003 0.00736 -0.00072 0.00659 -1.50946 D13 -0.07086 -0.00006 0.00159 -0.00125 0.00033 -0.07053 D14 -1.93958 0.00009 -0.00240 0.00259 0.00019 -1.93938 D15 2.19914 0.00007 -0.00078 0.00275 0.00193 2.20107 D16 0.20356 0.00021 -0.00590 0.00278 -0.00313 0.20043 D17 -0.10477 0.00002 0.00164 0.00086 0.00250 -0.10227 D18 1.77596 -0.00007 -0.00149 -0.00193 -0.00341 1.77254 D19 3.01904 0.00002 0.00656 0.00366 0.01021 3.02924 D20 -1.86911 0.00010 0.00200 0.00211 0.00411 -1.86500 D21 0.01162 0.00001 -0.00113 -0.00068 -0.00180 0.00982 D22 1.25470 0.00010 0.00692 0.00491 0.01182 1.26652 D23 3.13177 0.00004 -0.00017 -0.00045 -0.00060 3.13117 D24 -1.27069 -0.00005 -0.00329 -0.00324 -0.00651 -1.27719 D25 -0.02760 0.00004 0.00475 0.00236 0.00711 -0.02049 D26 0.34138 -0.00002 -0.00025 -0.00196 -0.00214 0.33924 D27 2.67383 -0.00018 0.00309 -0.00236 0.00071 2.67455 D28 2.09497 0.00001 -0.00116 -0.00088 -0.00204 2.09293 D29 -1.85576 -0.00015 0.00217 -0.00128 0.00081 -1.85495 D30 -2.88873 -0.00002 0.00122 -0.00057 0.00070 -2.88803 D31 -0.55627 -0.00019 0.00455 -0.00097 0.00355 -0.55272 D32 -1.91377 0.00004 -0.00613 0.00149 -0.00462 -1.91840 D33 2.19486 0.00002 -0.00105 0.00175 0.00070 2.19556 D34 0.21173 0.00021 -0.00626 0.00277 -0.00348 0.20825 D35 1.42856 -0.00001 0.00231 0.00148 0.00377 1.43232 D36 -1.62612 0.00000 0.00117 0.00023 0.00137 -1.62476 D37 -0.06553 -0.00007 0.00133 -0.00129 0.00004 -0.06549 D38 1.87187 -0.00003 0.00699 0.00201 0.00897 1.88085 D39 -2.18375 -0.00010 0.00232 0.00002 0.00232 -2.18143 D40 -0.23648 -0.00011 0.00481 0.00032 0.00510 -0.23138 D41 -1.48224 0.00007 -0.00239 -0.00124 -0.00364 -1.48588 D42 1.64345 0.00007 0.00191 0.00126 0.00321 1.64667 D43 0.07240 0.00003 -0.00101 0.00021 -0.00082 0.07158 D44 3.13914 0.00002 0.00712 0.00290 0.01003 -3.13401 D45 0.00019 -0.00001 0.00480 0.00144 0.00624 0.00643 D46 -0.00556 0.00005 0.00161 0.00301 0.00463 -0.00093 D47 3.13868 0.00002 -0.00071 0.00155 0.00084 3.13952 D48 -1.22444 0.00003 -0.00413 -0.00113 -0.00528 -1.22972 D49 1.91980 0.00000 -0.00645 -0.00259 -0.00907 1.91073 D50 -1.50699 -0.00003 -0.00422 -0.00220 -0.00640 -1.51339 D51 1.63177 0.00000 -0.00924 -0.00209 -0.01133 1.62045 D52 0.07553 0.00004 -0.00093 0.00030 -0.00065 0.07488 D53 1.88813 -0.00009 0.00374 0.00058 0.00432 1.89245 D54 -2.17676 -0.00005 0.00072 -0.00044 0.00034 -2.17642 D55 -0.23148 -0.00009 0.00500 0.00051 0.00549 -0.22599 Item Value Threshold Converged? Maximum Force 0.000579 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.053851 0.001800 NO RMS Displacement 0.018588 0.001200 NO Predicted change in Energy=-3.442177D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.972500 -0.726581 -0.547329 2 6 0 0.331319 -0.887603 -0.796610 3 6 0 2.520616 0.436341 1.957444 4 6 0 1.949675 1.630384 2.165804 5 6 0 -0.986464 1.754406 -0.363674 6 6 0 -1.611974 0.574854 -0.331633 7 1 0 -1.643813 -1.589594 -0.491205 8 1 0 2.463370 2.571216 2.081352 9 1 0 -1.492474 2.693583 -0.192602 10 1 0 -2.686372 0.519327 -0.131725 11 7 0 3.847671 0.282411 1.481902 12 1 0 4.451399 1.083519 1.588972 13 1 0 4.310680 -0.572716 1.747784 14 17 0 0.987180 -2.468955 -1.024047 15 1 0 1.073173 -0.094168 -0.867234 16 1 0 0.071884 1.872693 -0.554020 17 1 0 0.910867 1.737363 2.429853 18 1 0 1.961195 -0.502450 2.063832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337167 0.000000 3 C 4.452880 3.759078 0.000000 4 C 4.632006 4.211322 1.339823 0.000000 5 C 2.487814 2.983990 4.407323 3.877441 0.000000 6 C 1.466009 2.476160 4.726242 4.476234 1.335526 7 H 1.094806 2.118303 5.238584 5.508276 3.410382 8 H 5.439728 4.979130 2.139234 1.075258 4.306587 9 H 3.477603 4.063981 5.081607 4.305909 1.080447 10 H 2.159252 3.395289 5.611082 5.292071 2.113978 11 N 5.326340 4.350319 1.418065 2.426344 5.379757 12 H 6.104010 5.152804 2.069429 2.624962 5.816638 13 H 5.762223 4.733752 2.065547 3.256185 6.159017 14 Cl 2.665234 1.727007 4.436379 5.282625 4.708306 15 H 2.164963 1.088519 3.217971 3.597451 2.812988 16 H 2.801251 2.783054 3.790362 3.313948 1.081815 17 H 4.299036 4.199570 2.122998 1.077166 3.376973 18 H 3.933823 3.314659 1.097998 2.135301 4.435637 6 7 8 9 10 6 C 0.000000 7 H 2.170555 0.000000 8 H 5.139688 6.387436 0.000000 9 H 2.126646 4.296239 4.564487 0.000000 10 H 1.094248 2.379854 5.968903 2.481227 0.000000 11 N 5.760395 6.128127 2.741215 6.093838 6.734511 12 H 6.380592 6.973111 2.531391 6.410611 7.363891 13 H 6.381122 6.442290 3.661711 6.936166 7.326927 14 Cl 4.061996 2.824769 6.101308 5.787208 4.818823 15 H 2.818593 3.124053 4.210829 3.848276 3.879630 16 H 2.137572 3.864581 3.626614 1.803246 3.101274 17 H 3.916881 5.111517 1.796394 3.683432 4.580985 18 H 4.434678 4.550404 3.114468 5.218615 5.240646 11 12 13 14 15 11 N 0.000000 12 H 1.008825 0.000000 13 H 1.008123 1.669772 0.000000 14 Cl 4.693847 5.607919 4.724873 0.000000 15 H 3.654872 4.339621 4.189126 2.381512 0.000000 16 H 4.574991 4.939166 5.407931 4.461905 2.229176 17 H 3.411790 3.697291 4.166583 5.443194 3.775133 18 H 2.124485 2.990302 2.371688 3.788251 3.089728 16 17 18 16 H 0.000000 17 H 3.102532 0.000000 18 H 4.007985 2.500784 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 -1.950689 -0.485165 -0.358537 2 6 0 -1.200672 0.414123 0.287040 3 6 0 2.464656 0.079450 -0.477174 4 6 0 2.618593 -1.244703 -0.342833 5 6 0 -0.915823 -2.541224 0.585332 6 6 0 -1.801936 -1.935997 -0.209737 7 1 0 -2.736561 -0.166862 -1.051134 8 1 0 3.302730 -1.709034 0.344579 9 1 0 -0.832262 -3.615655 0.662676 10 1 0 -2.494478 -2.523113 -0.820522 11 7 0 3.105871 1.025042 0.362831 12 1 0 3.911549 0.691227 0.869958 13 1 0 3.270861 1.931645 -0.046023 14 17 0 -1.450263 2.103617 0.030385 15 1 0 -0.397877 0.194122 0.988462 16 1 0 -0.205780 -2.015702 1.209822 17 1 0 2.050094 -1.955200 -0.919280 18 1 0 1.760339 0.512891 -1.199438 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3663916 0.9083571 0.5715880 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 207.0285650053 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\1st optimise to minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000112 -0.000744 -0.000631 Ang= 0.11 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) = 0.498022549545E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 1.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000569264 -0.000009297 -0.000345660 2 6 -0.000850369 0.001185988 0.001092742 3 6 -0.000246110 0.000314852 0.000055494 4 6 -0.000205122 -0.000514053 0.000280604 5 6 0.000302924 -0.000234014 0.000325731 6 6 0.000198908 -0.000127474 -0.000089525 7 1 -0.000292842 -0.000119900 0.000009749 8 1 -0.000148344 0.000436605 -0.000114091 9 1 -0.000153785 0.000227080 -0.000181719 10 1 -0.000276441 -0.000120634 0.000023257 11 7 -0.001410125 -0.000742352 -0.000700489 12 1 0.000404221 0.000444250 0.000108511 13 1 0.000324838 -0.000274429 0.000414419 14 17 0.000322949 -0.000615134 -0.000204172 15 1 0.000648478 -0.000425007 -0.000059191 16 1 0.000066288 0.000298054 0.000219030 17 1 0.000107066 0.000254968 -0.000118985 18 1 0.000638202 0.000020498 -0.000715704 ------------------------------------------------------------------- Cartesian Forces: Max 0.001410125 RMS 0.000455287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000712787 RMS 0.000206204 Search for a local minimum. Step number 16 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 DE= -6.39D-05 DEPred=-3.44D-05 R= 1.86D+00 TightC=F SS= 1.41D+00 RLast= 1.69D-01 DXNew= 5.0454D+00 5.0619D-01 Trust test= 1.86D+00 RLast= 1.69D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00082 0.00390 0.00829 0.01380 0.02154 Eigenvalues --- 0.02157 0.02336 0.02716 0.02876 0.03399 Eigenvalues --- 0.03513 0.03726 0.03777 0.03980 0.05109 Eigenvalues --- 0.05778 0.06521 0.08454 0.09059 0.09977 Eigenvalues --- 0.11404 0.11969 0.12321 0.12799 0.13719 Eigenvalues --- 0.15896 0.16082 0.16320 0.16757 0.17309 Eigenvalues --- 0.20535 0.21152 0.30306 0.32467 0.33458 Eigenvalues --- 0.33775 0.34406 0.35545 0.35960 0.36622 Eigenvalues --- 0.37294 0.43675 0.46623 0.47653 0.48710 Eigenvalues --- 0.59735 0.66036 0.77552 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.16301878D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.86379 -2.28872 0.15406 0.37160 -0.10073 Iteration 1 RMS(Cart)= 0.04064978 RMS(Int)= 0.00021355 Iteration 2 RMS(Cart)= 0.00026857 RMS(Int)= 0.00005076 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00005076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52688 -0.00035 0.00120 -0.00077 0.00044 2.52732 R2 2.77036 -0.00001 -0.00010 -0.00020 -0.00033 2.77003 R3 2.06888 0.00027 -0.00110 -0.00005 -0.00114 2.06774 R4 3.26357 0.00071 -0.00260 0.00013 -0.00248 3.26109 R5 2.05700 -0.00005 0.00055 0.00016 0.00075 2.05775 R6 6.26380 -0.00029 -0.13257 -0.05798 -0.19061 6.07319 R7 2.53190 0.00031 -0.00005 0.00083 0.00080 2.53270 R8 2.67975 -0.00052 0.00324 0.00086 0.00409 2.68385 R9 6.08108 -0.00037 -0.12313 -0.05334 -0.17642 5.90466 R10 2.07491 -0.00044 -0.00207 0.00023 -0.00185 2.07307 R11 2.03194 0.00032 0.00262 0.00018 0.00280 2.03474 R12 6.26245 -0.00024 -0.12999 -0.05512 -0.18512 6.07733 R13 2.03555 -0.00007 -0.00018 -0.00016 -0.00032 2.03523 R14 2.52378 0.00024 0.00088 -0.00077 0.00006 2.52384 R15 2.04175 0.00024 0.00009 -0.00007 0.00002 2.04177 R16 2.04433 -0.00006 0.00101 0.00002 0.00098 2.04531 R17 6.38155 -0.00003 -0.11328 -0.04936 -0.16261 6.21895 R18 2.06783 0.00028 -0.00147 0.00002 -0.00145 2.06638 R19 1.90640 0.00061 -0.00288 0.00035 -0.00253 1.90387 R20 1.90508 0.00049 -0.00183 0.00026 -0.00157 1.90350 A1 2.16476 0.00003 -0.00409 -0.00056 -0.00467 2.16009 A2 2.10891 0.00014 -0.00035 0.00038 0.00003 2.10894 A3 2.00951 -0.00018 0.00445 0.00018 0.00462 2.01413 A4 2.10031 0.00000 0.00151 -0.00017 0.00129 2.10160 A5 2.20043 0.00027 -0.00472 0.00046 -0.00424 2.19619 A6 1.88030 0.00016 -0.00179 -0.00077 -0.00247 1.87783 A7 1.98239 -0.00027 0.00318 -0.00028 0.00294 1.98533 A8 1.60411 0.00001 -0.00917 -0.00161 -0.01083 1.59328 A9 1.19842 -0.00005 0.00928 0.00348 0.01271 1.21114 A10 2.15038 0.00060 -0.00725 0.00029 -0.00699 2.14339 A11 1.66268 0.00015 0.00425 0.00387 0.00815 1.67082 A12 2.12915 0.00010 0.00407 0.00045 0.00452 2.13367 A13 1.67969 -0.00033 -0.00347 -0.00617 -0.00963 1.67005 A14 2.00036 -0.00071 0.00352 -0.00081 0.00274 2.00310 A15 1.28171 -0.00001 0.00468 0.00121 0.00586 1.28757 A16 2.17000 0.00030 -0.00720 -0.00003 -0.00729 2.16271 A17 1.75076 -0.00005 -0.00539 -0.00226 -0.00771 1.74305 A18 2.13837 -0.00008 0.00447 0.00091 0.00541 2.14378 A19 1.71355 -0.00014 -0.00191 -0.00317 -0.00522 1.70833 A20 1.97478 -0.00022 0.00284 -0.00088 0.00192 1.97670 A21 1.21052 0.00004 0.02040 0.00744 0.02783 1.23836 A22 2.14669 0.00003 0.00136 0.00025 0.00157 2.14826 A23 2.16397 0.00001 -0.00128 0.00016 -0.00121 2.16276 A24 1.81197 0.00003 -0.00034 -0.00095 -0.00127 1.81071 A25 1.97250 -0.00004 -0.00013 -0.00040 -0.00042 1.97208 A26 1.70776 0.00011 -0.01729 -0.00335 -0.02069 1.68707 A27 1.15540 -0.00006 0.01278 0.00481 0.01757 1.17297 A28 2.18491 0.00005 -0.00363 -0.00055 -0.00426 2.18064 A29 1.99338 -0.00014 0.00430 0.00014 0.00447 1.99785 A30 2.10490 0.00009 -0.00068 0.00041 -0.00024 2.10466 A31 2.02445 0.00001 -0.00188 0.00025 -0.00169 2.02275 A32 2.01910 -0.00009 0.00032 -0.00043 -0.00017 2.01892 A33 1.95060 -0.00007 0.00266 -0.00052 0.00205 1.95265 A34 1.94955 -0.00003 -0.01024 -0.00395 -0.01422 1.93533 A35 1.98443 0.00007 -0.01194 -0.00448 -0.01648 1.96795 A36 1.91724 -0.00005 -0.02084 -0.00761 -0.02841 1.88883 A37 1.84031 0.00005 -0.00381 -0.00127 -0.00506 1.83525 D1 3.13328 0.00003 -0.01122 -0.00303 -0.01427 3.11900 D2 0.00398 -0.00017 -0.00894 -0.00430 -0.01323 -0.00925 D3 1.33280 -0.00009 0.00074 -0.00042 0.00029 1.33309 D4 -0.00824 0.00007 -0.00553 -0.00129 -0.00685 -0.01509 D5 -3.13754 -0.00013 -0.00326 -0.00256 -0.00581 3.13984 D6 -1.80872 -0.00005 0.00643 0.00132 0.00772 -1.80100 D7 0.00765 0.00000 -0.00036 -0.00021 -0.00058 0.00707 D8 -3.13287 0.00002 0.00515 0.00121 0.00637 -3.12650 D9 -3.13402 -0.00004 -0.00575 -0.00186 -0.00764 3.14153 D10 0.00866 -0.00002 -0.00023 -0.00044 -0.00069 0.00797 D11 1.62056 -0.00002 0.00472 -0.00036 0.00427 1.62483 D12 -1.50946 -0.00020 0.00687 -0.00155 0.00526 -1.50420 D13 -0.07053 -0.00009 -0.00083 -0.00162 -0.00254 -0.07307 D14 -1.93938 0.00006 0.00257 0.00195 0.00449 -1.93489 D15 2.20107 0.00002 0.00507 0.00297 0.00798 2.20905 D16 0.20043 0.00031 -0.00087 0.00310 0.00223 0.20266 D17 -0.10227 -0.00003 0.00402 -0.00057 0.00340 -0.09888 D18 1.77254 -0.00014 -0.00555 -0.00638 -0.01197 1.76057 D19 3.02924 -0.00013 0.01526 0.00105 0.01628 3.04553 D20 -1.86500 0.00013 0.00689 0.00422 0.01109 -1.85390 D21 0.00982 0.00003 -0.00268 -0.00159 -0.00428 0.00554 D22 1.26652 0.00004 0.01813 0.00584 0.02398 1.29050 D23 3.13117 0.00006 -0.00091 0.00041 -0.00057 3.13060 D24 -1.27719 -0.00005 -0.01047 -0.00540 -0.01594 -1.29314 D25 -0.02049 -0.00004 0.01034 0.00203 0.01231 -0.00818 D26 0.33924 0.00001 -0.00195 -0.00026 -0.00227 0.33697 D27 2.67455 -0.00019 0.00018 -0.00130 -0.00114 2.67341 D28 2.09293 0.00010 -0.00085 0.00028 -0.00052 2.09241 D29 -1.85495 -0.00010 0.00128 -0.00075 0.00061 -1.85434 D30 -2.88803 -0.00004 0.00273 -0.00112 0.00156 -2.88647 D31 -0.55272 -0.00024 0.00486 -0.00216 0.00269 -0.55003 D32 -1.91840 0.00025 -0.00389 0.00383 -0.00018 -1.91858 D33 2.19556 -0.00033 0.00332 0.00393 0.00721 2.20277 D34 0.20825 0.00031 -0.00126 0.00308 0.00179 0.21004 D35 1.43232 0.00005 0.00565 0.00373 0.00934 1.44166 D36 -1.62476 0.00007 0.00167 0.00459 0.00616 -1.61860 D37 -0.06549 -0.00010 -0.00118 -0.00165 -0.00294 -0.06843 D38 1.88085 -0.00019 0.01166 0.00386 0.01547 1.89632 D39 -2.18143 0.00007 0.00160 0.00204 0.00362 -2.17780 D40 -0.23138 -0.00012 0.00539 0.00224 0.00760 -0.22378 D41 -1.48588 0.00004 -0.00513 -0.00180 -0.00705 -1.49293 D42 1.64667 -0.00004 0.00491 -0.00034 0.00454 1.65120 D43 0.07158 0.00003 -0.00051 -0.00018 -0.00066 0.07092 D44 -3.13401 -0.00007 0.01454 0.00265 0.01719 -3.11683 D45 0.00643 -0.00009 0.00870 0.00114 0.00984 0.01627 D46 -0.00093 0.00006 0.00785 0.00294 0.01077 0.00984 D47 3.13952 0.00004 0.00201 0.00143 0.00342 -3.14025 D48 -1.22972 0.00011 -0.00733 -0.00227 -0.00960 -1.23931 D49 1.91073 0.00009 -0.01318 -0.00378 -0.01695 1.89379 D50 -1.51339 0.00004 -0.00888 -0.00201 -0.01091 -1.52430 D51 1.62045 0.00016 -0.01498 -0.00175 -0.01674 1.60371 D52 0.07488 0.00004 -0.00024 -0.00009 -0.00035 0.07453 D53 1.89245 -0.00011 0.00496 0.00307 0.00797 1.90042 D54 -2.17642 -0.00002 -0.00081 0.00162 0.00096 -2.17546 D55 -0.22599 -0.00011 0.00601 0.00246 0.00841 -0.21758 Item Value Threshold Converged? Maximum Force 0.000713 0.000450 NO RMS Force 0.000206 0.000300 YES Maximum Displacement 0.108224 0.001800 NO RMS Displacement 0.040565 0.001200 NO Predicted change in Energy=-5.700780D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.942906 -0.721466 -0.527117 2 6 0 0.362807 -0.882072 -0.767863 3 6 0 2.470893 0.424356 1.919920 4 6 0 1.899347 1.617342 2.135286 5 6 0 -0.941041 1.756303 -0.338502 6 6 0 -1.577449 0.582403 -0.312750 7 1 0 -1.613232 -1.584507 -0.471451 8 1 0 2.419676 2.556410 2.052955 9 1 0 -1.435204 2.699296 -0.154236 10 1 0 -2.651637 0.536063 -0.113570 11 7 0 3.801767 0.283283 1.444599 12 1 0 4.397311 1.087864 1.558615 13 1 0 4.269828 -0.569997 1.704347 14 17 0 1.025094 -2.462131 -0.974784 15 1 0 1.100284 -0.084308 -0.841581 16 1 0 0.118473 1.864779 -0.531141 17 1 0 0.864540 1.727449 2.412721 18 1 0 1.916883 -0.517039 2.021414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337401 0.000000 3 C 4.353725 3.657179 0.000000 4 C 4.542776 4.127505 1.340247 0.000000 5 C 2.484938 2.974120 4.303004 3.769183 0.000000 6 C 1.465835 2.473137 4.625891 4.376310 1.335559 7 H 1.094201 2.118019 5.141427 5.420805 3.410355 8 H 5.358004 4.900090 2.136814 1.076740 4.201626 9 H 3.476062 4.054081 4.973436 4.187095 1.080456 10 H 2.161518 3.395008 5.512519 5.190180 2.113224 11 N 5.235371 4.251998 1.420231 2.424038 5.276691 12 H 6.011812 5.056716 2.069268 2.617770 5.704723 13 H 5.672298 4.634007 2.066731 3.254126 6.061193 14 Cl 2.665210 1.725696 4.336065 5.203744 4.697417 15 H 2.163212 1.088914 3.124612 3.520774 2.794271 16 H 2.795568 2.767838 3.690041 3.215987 1.082334 17 H 4.231630 4.144569 2.126328 1.076996 3.290924 18 H 3.836039 3.213793 1.097020 2.137488 4.347990 6 7 8 9 10 6 C 0.000000 7 H 2.173008 0.000000 8 H 5.046808 6.307470 0.000000 9 H 2.127579 4.299218 4.444346 0.000000 10 H 1.093480 2.388133 5.873146 2.482123 0.000000 11 N 5.666896 6.040042 2.728989 5.984919 6.643659 12 H 6.281342 6.883994 2.512378 6.288784 7.265559 13 H 6.291848 6.354032 3.649522 6.833007 7.241192 14 Cl 4.059644 2.825656 6.024768 5.776391 4.821743 15 H 2.809701 3.122621 4.134311 3.827479 3.871921 16 H 2.137366 3.860043 3.528661 1.803438 3.100541 17 H 3.834402 5.042505 1.798626 3.580863 4.490551 18 H 4.343668 4.451469 3.114464 5.129790 5.151558 11 12 13 14 15 11 N 0.000000 12 H 1.007484 0.000000 13 H 1.007291 1.669129 0.000000 14 Cl 4.593542 5.512933 4.613699 0.000000 15 H 3.558054 4.243267 4.094343 2.382738 0.000000 16 H 4.468930 4.824846 5.306533 4.443077 2.204375 17 H 3.413236 3.690398 4.168457 5.390135 3.732094 18 H 2.127444 2.990388 2.374802 3.681830 3.008460 16 17 18 16 H 0.000000 17 H 3.040033 0.000000 18 H 3.927197 2.509636 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 -1.923421 -0.499510 -0.347809 2 6 0 -1.174278 0.406015 0.290509 3 6 0 2.387358 0.096015 -0.479952 4 6 0 2.560677 -1.227249 -0.356683 5 6 0 -0.846437 -2.535237 0.585379 6 6 0 -1.753047 -1.947886 -0.199984 7 1 0 -2.716177 -0.187837 -1.034592 8 1 0 3.259170 -1.680651 0.325888 9 1 0 -0.732280 -3.607401 0.654789 10 1 0 -2.438511 -2.548554 -0.804167 11 7 0 3.029749 1.038375 0.366421 12 1 0 3.841305 0.704049 0.861020 13 1 0 3.182826 1.950393 -0.032862 14 17 0 -1.428303 2.092396 0.026657 15 1 0 -0.368498 0.187999 0.989739 16 1 0 -0.143630 -1.994215 1.205705 17 1 0 2.009244 -1.945200 -0.940112 18 1 0 1.674336 0.529172 -1.192291 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3722375 0.9508157 0.5891604 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 208.1852236865 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\1st optimise to minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000271 -0.001661 -0.003669 Ang= 0.46 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) = 0.496915550311E-01 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 1.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000807719 -0.000127248 -0.000304361 2 6 -0.001085010 0.001536026 0.001087238 3 6 0.001078168 0.001285669 -0.000099392 4 6 0.000633925 -0.000580961 0.000805064 5 6 0.000462629 0.000126243 0.000631803 6 6 0.000353646 0.000070002 0.000013105 7 1 -0.000580081 -0.000080861 0.000058773 8 1 -0.000824175 0.000202949 -0.000098910 9 1 -0.000264460 0.000170098 -0.000578694 10 1 -0.000519316 -0.000392687 0.000029148 11 7 -0.003577585 -0.001226458 -0.000791112 12 1 0.000924621 0.000872754 0.000222926 13 1 0.000490558 -0.000563982 0.000520657 14 17 0.000513056 -0.000962198 -0.000412173 15 1 0.000932632 -0.000644328 0.000012532 16 1 -0.000049442 0.000372253 0.000324031 17 1 0.000120420 0.000061709 -0.000658194 18 1 0.000582697 -0.000118980 -0.000762441 ------------------------------------------------------------------- Cartesian Forces: Max 0.003577585 RMS 0.000794531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001919293 RMS 0.000388340 Search for a local minimum. Step number 17 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 17 DE= -1.11D-04 DEPred=-5.70D-05 R= 1.94D+00 TightC=F SS= 1.41D+00 RLast= 3.69D-01 DXNew= 5.0454D+00 1.1072D+00 Trust test= 1.94D+00 RLast= 3.69D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00039 0.00374 0.00853 0.01272 0.02154 Eigenvalues --- 0.02157 0.02340 0.02706 0.02891 0.03419 Eigenvalues --- 0.03553 0.03766 0.03803 0.04065 0.05202 Eigenvalues --- 0.05948 0.06504 0.08461 0.09039 0.09883 Eigenvalues --- 0.11357 0.12011 0.12588 0.12755 0.13603 Eigenvalues --- 0.15908 0.16083 0.16310 0.16745 0.17293 Eigenvalues --- 0.20518 0.22699 0.29944 0.32595 0.33482 Eigenvalues --- 0.33780 0.34335 0.35586 0.36433 0.36849 Eigenvalues --- 0.37390 0.44260 0.46603 0.47644 0.48764 Eigenvalues --- 0.62256 0.73676 0.77851 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.60627932D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.92328 -0.59753 -0.42949 0.05526 0.04848 Iteration 1 RMS(Cart)= 0.04954543 RMS(Int)= 0.01646018 Iteration 2 RMS(Cart)= 0.01603641 RMS(Int)= 0.00015031 Iteration 3 RMS(Cart)= 0.00003401 RMS(Int)= 0.00014800 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00014800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52732 -0.00026 0.00061 0.00062 0.00129 2.52861 R2 2.77003 0.00005 -0.00041 0.00037 -0.00015 2.76988 R3 2.06774 0.00042 -0.00116 -0.00004 -0.00119 2.06655 R4 3.26109 0.00113 -0.00247 0.00046 -0.00201 3.25909 R5 2.05775 0.00001 0.00072 0.00043 0.00125 2.05899 R6 6.07319 -0.00031 -0.19849 -0.10567 -0.30429 5.76890 R7 2.53270 0.00009 0.00062 -0.00124 -0.00052 2.53218 R8 2.68385 -0.00192 0.00465 -0.00053 0.00412 2.68797 R9 5.90466 -0.00039 -0.18374 -0.09792 -0.28154 5.62312 R10 2.07307 -0.00024 -0.00219 0.00022 -0.00196 2.07111 R11 2.03474 -0.00021 0.00322 -0.00007 0.00315 2.03789 R12 6.07733 -0.00015 -0.19295 -0.10111 -0.29410 5.78324 R13 2.03523 -0.00015 -0.00031 -0.00014 -0.00039 2.03484 R14 2.52384 0.00039 0.00008 0.00064 0.00056 2.52440 R15 2.04177 0.00017 0.00012 -0.00004 0.00008 2.04185 R16 2.04531 -0.00012 0.00105 0.00035 0.00126 2.04658 R17 6.21895 -0.00009 -0.16973 -0.09084 -0.26050 5.95845 R18 2.06638 0.00053 -0.00156 0.00003 -0.00153 2.06485 R19 1.90387 0.00127 -0.00273 0.00035 -0.00239 1.90148 R20 1.90350 0.00084 -0.00163 0.00028 -0.00135 1.90216 A1 2.16009 0.00015 -0.00474 -0.00113 -0.00594 2.15415 A2 2.10894 0.00035 -0.00020 0.00090 0.00071 2.10965 A3 2.01413 -0.00050 0.00492 0.00021 0.00513 2.01926 A4 2.10160 0.00004 0.00121 0.00053 0.00159 2.10319 A5 2.19619 0.00035 -0.00420 -0.00023 -0.00437 2.19182 A6 1.87783 0.00006 -0.00259 -0.00279 -0.00512 1.87272 A7 1.98533 -0.00038 0.00298 -0.00029 0.00278 1.98810 A8 1.59328 0.00016 -0.01121 -0.00238 -0.01374 1.57954 A9 1.21114 -0.00011 0.01327 0.00610 0.01924 1.23038 A10 2.14339 0.00123 -0.00791 -0.00010 -0.00809 2.13530 A11 1.67082 0.00029 0.00857 0.00753 0.01621 1.68704 A12 2.13367 -0.00001 0.00521 0.00048 0.00566 2.13933 A13 1.67005 -0.00063 -0.00972 -0.01141 -0.02119 1.64886 A14 2.00310 -0.00123 0.00301 -0.00048 0.00265 2.00574 A15 1.28757 -0.00006 0.00614 0.00234 0.00840 1.29597 A16 2.16271 0.00071 -0.00814 -0.00005 -0.00839 2.15432 A17 1.74305 0.00006 -0.00781 -0.00402 -0.01200 1.73105 A18 2.14378 -0.00024 0.00598 0.00069 0.00675 2.15052 A19 1.70833 -0.00033 -0.00540 -0.00609 -0.01187 1.69647 A20 1.97670 -0.00047 0.00220 -0.00064 0.00151 1.97821 A21 1.23836 -0.00013 0.02894 0.01328 0.04226 1.28062 A22 2.14826 0.00000 0.00148 0.00074 0.00213 2.15040 A23 2.16276 -0.00002 -0.00109 -0.00007 -0.00141 2.16135 A24 1.81071 -0.00006 -0.00128 -0.00285 -0.00415 1.80656 A25 1.97208 0.00003 -0.00044 -0.00068 -0.00082 1.97126 A26 1.68707 0.00039 -0.02175 -0.00541 -0.02727 1.65980 A27 1.17297 -0.00016 0.01836 0.00862 0.02695 1.19992 A28 2.18064 0.00017 -0.00433 -0.00098 -0.00562 2.17503 A29 1.99785 -0.00047 0.00487 0.00008 0.00507 2.00292 A30 2.10466 0.00030 -0.00056 0.00088 0.00044 2.10510 A31 2.02275 0.00020 -0.00224 -0.00003 -0.00226 2.02049 A32 2.01892 -0.00017 -0.00043 -0.00056 -0.00098 2.01794 A33 1.95265 -0.00017 0.00197 -0.00039 0.00158 1.95423 A34 1.93533 0.00005 -0.01494 -0.00689 -0.02180 1.91353 A35 1.96795 0.00016 -0.01728 -0.00803 -0.02545 1.94250 A36 1.88883 0.00012 -0.02958 -0.01345 -0.04288 1.84595 A37 1.83525 0.00007 -0.00533 -0.00232 -0.00758 1.82767 D1 3.11900 0.00006 -0.01495 -0.00518 -0.02023 3.09877 D2 -0.00925 -0.00016 -0.01392 -0.00628 -0.02025 -0.02950 D3 1.33309 -0.00020 0.00022 -0.00059 -0.00047 1.33262 D4 -0.01509 0.00011 -0.00715 -0.00225 -0.00948 -0.02457 D5 3.13984 -0.00011 -0.00612 -0.00335 -0.00949 3.13035 D6 -1.80100 -0.00015 0.00802 0.00234 0.01029 -1.79072 D7 0.00707 0.00000 -0.00050 -0.00076 -0.00132 0.00574 D8 -3.12650 0.00001 0.00682 0.00175 0.00857 -3.11792 D9 3.14153 -0.00004 -0.00791 -0.00354 -0.01158 3.12995 D10 0.00797 -0.00003 -0.00060 -0.00103 -0.00169 0.00628 D11 1.62483 -0.00023 0.00415 -0.00179 0.00206 1.62688 D12 -1.50420 -0.00044 0.00513 -0.00282 0.00205 -1.50215 D13 -0.07307 -0.00013 -0.00287 -0.00247 -0.00571 -0.07878 D14 -1.93489 0.00003 0.00520 0.00265 0.00775 -1.92715 D15 2.20905 -0.00009 0.00896 0.00365 0.01241 2.22146 D16 0.20266 0.00037 0.00308 0.00391 0.00694 0.20961 D17 -0.09888 -0.00012 0.00401 -0.00095 0.00293 -0.09595 D18 1.76057 -0.00022 -0.01205 -0.01169 -0.02388 1.73669 D19 3.04553 -0.00034 0.01743 0.00161 0.01898 3.06450 D20 -1.85390 0.00018 0.01172 0.00781 0.01950 -1.83441 D21 0.00554 0.00007 -0.00434 -0.00293 -0.00731 -0.00177 D22 1.29050 -0.00004 0.02514 0.01037 0.03555 1.32605 D23 3.13060 0.00006 -0.00048 0.00036 -0.00032 3.13028 D24 -1.29314 -0.00004 -0.01654 -0.01039 -0.02713 -1.32027 D25 -0.00818 -0.00016 0.01294 0.00292 0.01573 0.00755 D26 0.33697 0.00003 -0.00047 0.00377 0.00318 0.34015 D27 2.67341 -0.00019 -0.00033 0.00248 0.00202 2.67543 D28 2.09241 0.00024 0.00151 0.00516 0.00688 2.09929 D29 -1.85434 0.00001 0.00165 0.00387 0.00572 -1.84861 D30 -2.88647 -0.00009 0.00387 0.00260 0.00639 -2.88008 D31 -0.55003 -0.00031 0.00401 0.00130 0.00523 -0.54479 D32 -1.91858 0.00047 0.00011 0.00556 0.00524 -1.91334 D33 2.20277 -0.00072 0.00837 0.00639 0.01462 2.21739 D34 0.21004 0.00038 0.00265 0.00380 0.00633 0.21638 D35 1.44166 0.00020 0.00946 0.00803 0.01729 1.45895 D36 -1.61860 0.00025 0.00586 0.00923 0.01479 -1.60381 D37 -0.06843 -0.00013 -0.00328 -0.00257 -0.00625 -0.07469 D38 1.89632 -0.00036 0.01564 0.00696 0.02246 1.91878 D39 -2.17780 0.00030 0.00278 0.00375 0.00657 -2.17123 D40 -0.22378 -0.00009 0.00714 0.00513 0.01215 -0.21162 D41 -1.49293 -0.00004 -0.00716 -0.00401 -0.01151 -1.50443 D42 1.65120 -0.00025 0.00489 -0.00169 0.00310 1.65430 D43 0.07092 0.00002 -0.00045 -0.00063 -0.00101 0.06990 D44 -3.11683 -0.00020 0.01814 0.00459 0.02275 -3.09408 D45 0.01627 -0.00021 0.01041 0.00193 0.01233 0.02860 D46 0.00984 0.00003 0.01123 0.00444 0.01562 0.02546 D47 -3.14025 0.00001 0.00349 0.00178 0.00520 -3.13505 D48 -1.23931 0.00026 -0.01008 -0.00416 -0.01419 -1.25351 D49 1.89379 0.00025 -0.01781 -0.00682 -0.02462 1.86917 D50 -1.52430 0.00020 -0.01113 -0.00263 -0.01374 -1.53804 D51 1.60371 0.00040 -0.01741 -0.00276 -0.02019 1.58352 D52 0.07453 0.00003 -0.00012 -0.00053 -0.00072 0.07381 D53 1.90042 -0.00010 0.00769 0.00662 0.01408 1.91450 D54 -2.17546 0.00003 0.00011 0.00438 0.00486 -2.17060 D55 -0.21758 -0.00009 0.00798 0.00545 0.01325 -0.20434 Item Value Threshold Converged? Maximum Force 0.001919 0.000450 NO RMS Force 0.000388 0.000300 NO Maximum Displacement 0.166222 0.001800 NO RMS Displacement 0.064749 0.001200 NO Predicted change in Energy=-9.123722D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.894144 -0.712719 -0.494101 2 6 0 0.414707 -0.874379 -0.720452 3 6 0 2.393090 0.407813 1.860757 4 6 0 1.820010 1.597557 2.087935 5 6 0 -0.869306 1.760794 -0.296853 6 6 0 -1.521404 0.595005 -0.282319 7 1 0 -1.564953 -1.574685 -0.440014 8 1 0 2.346670 2.535361 2.009737 9 1 0 -1.347243 2.708746 -0.095754 10 1 0 -2.595866 0.560853 -0.086643 11 7 0 3.727109 0.284590 1.382783 12 1 0 4.313723 1.092139 1.510177 13 1 0 4.201195 -0.568089 1.630536 14 17 0 1.084007 -2.453984 -0.897229 15 1 0 1.148307 -0.072607 -0.798957 16 1 0 0.191993 1.855737 -0.490571 17 1 0 0.790639 1.709646 2.383417 18 1 0 1.846900 -0.537748 1.954416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338081 0.000000 3 C 4.196053 3.495806 0.000000 4 C 4.401241 3.996547 1.339971 0.000000 5 C 2.481490 2.961801 4.138728 3.598094 0.000000 6 C 1.465758 2.469732 4.466663 4.217613 1.335855 7 H 1.093570 2.118520 4.988982 5.283144 3.410255 8 H 5.227055 4.776269 2.133263 1.078407 4.032718 9 H 3.474249 4.041473 4.807528 4.004339 1.080499 10 H 2.164224 3.394872 5.357749 5.030259 2.113069 11 N 5.086580 4.091309 1.422410 2.420362 5.111496 12 H 5.864855 4.903593 2.068825 2.609187 5.529579 13 H 5.522453 4.467488 2.067518 3.251043 5.903263 14 Cl 2.666008 1.724635 4.184503 5.086049 4.684041 15 H 2.162010 1.089573 2.975629 3.402173 2.772045 16 H 2.788668 2.748814 3.531297 3.060358 1.083003 17 H 4.121463 4.056170 2.129740 1.076791 3.153075 18 H 3.679561 3.052772 1.095985 2.139644 4.210616 6 7 8 9 10 6 C 0.000000 7 H 2.175848 0.000000 8 H 4.896989 6.180174 0.000000 9 H 2.129094 4.302754 4.255367 0.000000 10 H 1.092669 2.397535 5.720329 2.484470 0.000000 11 N 5.515053 5.897915 2.713790 5.814779 6.497349 12 H 6.124450 6.743443 2.490331 6.102374 7.111577 13 H 6.144912 6.208774 3.635170 6.671049 7.100934 14 Cl 4.057414 2.828286 5.910866 5.762563 4.825739 15 H 2.799996 3.121995 4.015761 3.802393 3.863612 16 H 2.137415 3.854504 3.369876 1.803539 3.100329 17 H 3.700556 4.930253 1.800743 3.422722 4.346187 18 H 4.198997 4.295260 3.113974 4.994544 5.011089 11 12 13 14 15 11 N 0.000000 12 H 1.006221 0.000000 13 H 1.006579 1.668384 0.000000 14 Cl 4.436691 5.366718 4.434305 0.000000 15 H 3.396733 4.087615 3.932946 2.384271 0.000000 16 H 4.298256 4.644861 5.142736 4.419814 2.174431 17 H 3.413929 3.681845 4.169749 5.308909 3.664950 18 H 2.130303 2.989832 2.376663 3.519352 2.878446 16 17 18 16 H 0.000000 17 H 2.939307 0.000000 18 H 3.800717 2.520022 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 -1.873063 -0.538559 -0.329208 2 6 0 -1.133774 0.385397 0.295467 3 6 0 2.265170 0.138267 -0.483484 4 6 0 2.480871 -1.180146 -0.379659 5 6 0 -0.711250 -2.531827 0.584500 6 6 0 -1.655406 -1.980691 -0.183177 7 1 0 -2.681424 -0.247139 -1.005611 8 1 0 3.204477 -1.612679 0.292852 9 1 0 -0.543307 -3.597615 0.642558 10 1 0 -2.326455 -2.607091 -0.775834 11 7 0 2.896982 1.082460 0.372415 12 1 0 3.724577 0.759360 0.844827 13 1 0 3.018483 2.004941 -0.011597 14 17 0 -1.415307 2.064499 0.020292 15 1 0 -0.319473 0.182222 0.990307 16 1 0 -0.023102 -1.962017 1.196598 17 1 0 1.959208 -1.911731 -0.973066 18 1 0 1.533078 0.563405 -1.179533 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3813916 1.0235354 0.6180261 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 210.0904274880 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\1st optimise to minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 0.000539 -0.002860 -0.010445 Ang= 1.24 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) = 0.495723362939E-01 A.U. after 12 cycles NFock= 11 Conv=0.89D-08 -V/T= 1.0018 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 0.001581475 -0.000269193 -0.000249713 2 6 -0.001847474 0.001817770 0.000953275 3 6 0.002645307 0.001615978 -0.000336944 4 6 0.001239984 0.000198652 0.001674947 5 6 0.000382998 0.000322339 0.000911257 6 6 0.000747230 0.000458047 0.000160753 7 1 -0.000798200 -0.000010757 0.000098635 8 1 -0.001575038 0.000031944 -0.000084685 9 1 -0.000423013 0.000073009 -0.001074727 10 1 -0.000721566 -0.000644054 0.000010852 11 7 -0.005501590 -0.001878102 -0.000941711 12 1 0.001462420 0.001299474 0.000302841 13 1 0.000688828 -0.000849654 0.000580160 14 17 0.000608229 -0.001189687 -0.000614005 15 1 0.001186850 -0.000917874 0.000161524 16 1 -0.000163506 0.000427639 0.000497197 17 1 0.000040062 -0.000167380 -0.001278312 18 1 0.000447004 -0.000318149 -0.000771345 ------------------------------------------------------------------- Cartesian Forces: Max 0.005501590 RMS 0.001211385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002998686 RMS 0.000607902 Search for a local minimum. Step number 18 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 DE= -1.19D-04 DEPred=-9.12D-05 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 5.87D-01 DXNew= 5.0454D+00 1.7606D+00 Trust test= 1.31D+00 RLast= 5.87D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00032 0.00367 0.00891 0.01233 0.02154 Eigenvalues --- 0.02157 0.02345 0.02709 0.02909 0.03440 Eigenvalues --- 0.03615 0.03812 0.03829 0.04113 0.05330 Eigenvalues --- 0.06112 0.06471 0.08464 0.08981 0.09759 Eigenvalues --- 0.11287 0.12026 0.12670 0.12693 0.13460 Eigenvalues --- 0.15905 0.16079 0.16297 0.16699 0.17281 Eigenvalues --- 0.20476 0.22738 0.29644 0.32608 0.33491 Eigenvalues --- 0.33782 0.34227 0.35581 0.36433 0.37017 Eigenvalues --- 0.37455 0.44266 0.46612 0.47636 0.48734 Eigenvalues --- 0.62131 0.70875 0.77636 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-5.92109947D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.70415 -3.64994 -4.01785 5.37401 -0.41037 Iteration 1 RMS(Cart)= 0.05339897 RMS(Int)= 0.01686611 Iteration 2 RMS(Cart)= 0.01633313 RMS(Int)= 0.00038109 Iteration 3 RMS(Cart)= 0.00003915 RMS(Int)= 0.00037989 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00037989 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52861 -0.00079 -0.00146 -0.00126 -0.00275 2.52586 R2 2.76988 0.00006 0.00031 -0.00028 -0.00006 2.76982 R3 2.06655 0.00050 0.00208 -0.00036 0.00173 2.06827 R4 3.25909 0.00139 0.00714 -0.00011 0.00703 3.26612 R5 2.05899 0.00002 0.00118 -0.00079 0.00045 2.05944 R6 5.76890 -0.00028 -0.23393 -0.07510 -0.30870 5.46020 R7 2.53218 0.00090 -0.00173 0.00232 0.00070 2.53288 R8 2.68797 -0.00300 -0.00384 0.00255 -0.00129 2.68667 R9 5.62312 -0.00039 -0.21462 -0.07123 -0.28583 5.33729 R10 2.07111 0.00007 0.00185 -0.00001 0.00178 2.07289 R11 2.03789 -0.00074 -0.00161 0.00124 -0.00037 2.03753 R12 5.78324 -0.00007 -0.21807 -0.07080 -0.28893 5.49431 R13 2.03484 -0.00016 -0.00025 0.00099 0.00061 2.03545 R14 2.52440 0.00019 0.00158 -0.00268 -0.00117 2.52323 R15 2.04185 0.00005 0.00074 0.00000 0.00074 2.04259 R16 2.04658 -0.00020 -0.00034 0.00035 0.00017 2.04675 R17 5.95845 -0.00013 -0.20074 -0.06088 -0.26187 5.69658 R18 2.06485 0.00073 0.00287 -0.00115 0.00172 2.06657 R19 1.90148 0.00193 0.00652 -0.00117 0.00535 1.90683 R20 1.90216 0.00119 0.00472 -0.00022 0.00450 1.90666 A1 2.15415 0.00041 0.00280 0.00069 0.00357 2.15772 A2 2.10965 0.00044 0.00279 -0.00179 0.00106 2.11071 A3 2.01926 -0.00085 -0.00589 0.00111 -0.00471 2.01455 A4 2.10319 0.00002 -0.00244 -0.00093 -0.00315 2.10005 A5 2.19182 0.00044 0.01042 0.00084 0.01149 2.20331 A6 1.87272 -0.00005 -0.00383 -0.00524 -0.00938 1.86334 A7 1.98810 -0.00045 -0.00786 0.00005 -0.00828 1.97983 A8 1.57954 0.00035 0.00386 0.00016 0.00419 1.58373 A9 1.23038 -0.00018 0.01124 0.00269 0.01388 1.24426 A10 2.13530 0.00204 0.01018 -0.00125 0.00908 2.14437 A11 1.68704 0.00042 0.02587 0.00880 0.03577 1.72281 A12 2.13933 -0.00024 0.00097 0.00052 0.00153 2.14087 A13 1.64886 -0.00096 -0.04027 -0.01273 -0.05349 1.59538 A14 2.00574 -0.00181 -0.01184 0.00051 -0.01149 1.99425 A15 1.29597 -0.00013 0.00249 0.00080 0.00293 1.29890 A16 2.15432 0.00126 0.00752 -0.00029 0.00739 2.16171 A17 1.73105 0.00010 -0.00735 -0.00438 -0.01049 1.72056 A18 2.15052 -0.00053 0.00017 -0.00027 -0.00018 2.15034 A19 1.69647 -0.00050 -0.02286 -0.00618 -0.02821 1.66825 A20 1.97821 -0.00072 -0.00844 0.00061 -0.00712 1.97109 A21 1.28062 -0.00030 0.02421 0.00805 0.03220 1.31282 A22 2.15040 -0.00005 -0.00023 -0.00142 -0.00100 2.14939 A23 2.16135 -0.00009 0.00281 0.00066 0.00418 2.16553 A24 1.80656 -0.00018 -0.00836 -0.00528 -0.01391 1.79265 A25 1.97126 0.00015 -0.00268 0.00072 -0.00306 1.96820 A26 1.65980 0.00073 0.00223 0.00054 0.00331 1.66312 A27 1.19992 -0.00028 0.01634 0.00356 0.01996 1.21988 A28 2.17503 0.00041 0.00192 0.00104 0.00301 2.17803 A29 2.00292 -0.00085 -0.00570 0.00156 -0.00404 1.99888 A30 2.10510 0.00044 0.00349 -0.00260 0.00099 2.10609 A31 2.02049 0.00045 0.00257 -0.00300 -0.00048 2.02001 A32 2.01794 -0.00020 -0.00396 0.00071 -0.00330 2.01465 A33 1.95423 -0.00031 -0.00771 0.00021 -0.00756 1.94667 A34 1.91353 0.00016 -0.01441 -0.00322 -0.01789 1.89564 A35 1.94250 0.00029 -0.01635 -0.00293 -0.01883 1.92367 A36 1.84595 0.00029 -0.02417 -0.00858 -0.03325 1.81270 A37 1.82767 0.00008 -0.00390 -0.00133 -0.00536 1.82231 D1 3.09877 0.00014 -0.00504 -0.00153 -0.00638 3.09239 D2 -0.02950 -0.00009 -0.01911 0.00214 -0.01686 -0.04636 D3 1.33262 -0.00026 -0.00643 0.00214 -0.00403 1.32859 D4 -0.02457 0.00017 0.00052 -0.00264 -0.00186 -0.02643 D5 3.13035 -0.00006 -0.01355 0.00104 -0.01235 3.11800 D6 -1.79072 -0.00024 -0.00087 0.00104 0.00048 -1.79023 D7 0.00574 0.00000 -0.00143 -0.00248 -0.00361 0.00213 D8 -3.11792 -0.00004 0.00193 -0.00302 -0.00099 -3.11891 D9 3.12995 -0.00001 -0.00688 -0.00146 -0.00785 3.12210 D10 0.00628 -0.00005 -0.00351 -0.00199 -0.00523 0.00105 D11 1.62688 -0.00046 -0.01436 -0.00805 -0.02190 1.60498 D12 -1.50215 -0.00068 -0.02763 -0.00458 -0.03179 -1.53394 D13 -0.07878 -0.00017 -0.01325 -0.00306 -0.01668 -0.09546 D14 -1.92715 -0.00003 0.01352 0.00328 0.01667 -1.91048 D15 2.22146 -0.00017 0.01442 0.00530 0.02040 2.24186 D16 0.20961 0.00042 0.02752 0.00573 0.03290 0.24250 D17 -0.09595 -0.00020 -0.00763 -0.00141 -0.00875 -0.10470 D18 1.73669 -0.00032 -0.03667 -0.01240 -0.04905 1.68764 D19 3.06450 -0.00062 -0.01198 -0.00556 -0.01724 3.04727 D20 -1.83441 0.00022 0.02168 0.00839 0.02999 -1.80442 D21 -0.00177 0.00010 -0.00736 -0.00260 -0.01032 -0.01209 D22 1.32605 -0.00020 0.01733 0.00424 0.02150 1.34755 D23 3.13028 0.00010 0.00197 0.00192 0.00414 3.13442 D24 -1.32027 -0.00002 -0.02707 -0.00907 -0.03616 -1.35643 D25 0.00755 -0.00032 -0.00238 -0.00223 -0.00434 0.00320 D26 0.34015 0.00005 0.01580 -0.00877 0.00697 0.34712 D27 2.67543 -0.00015 0.00194 -0.01103 -0.00912 2.66631 D28 2.09929 0.00033 0.02304 -0.00685 0.01612 2.11541 D29 -1.84861 0.00012 0.00919 -0.00911 0.00003 -1.84858 D30 -2.88008 -0.00017 0.00732 -0.01185 -0.00444 -2.88451 D31 -0.54479 -0.00038 -0.00654 -0.01411 -0.02053 -0.56532 D32 -1.91334 0.00080 0.03305 0.00760 0.04033 -1.87301 D33 2.21739 -0.00117 0.02593 0.00981 0.03614 2.25353 D34 0.21638 0.00044 0.02778 0.00583 0.03307 0.24944 D35 1.45895 0.00035 0.02037 0.00816 0.02861 1.48756 D36 -1.60381 0.00046 0.02796 0.01134 0.03961 -1.56420 D37 -0.07469 -0.00015 -0.01305 -0.00299 -0.01655 -0.09123 D38 1.91878 -0.00063 0.00521 0.00277 0.00837 1.92715 D39 -2.17123 0.00057 0.00552 -0.00051 0.00578 -2.16545 D40 -0.21162 -0.00005 0.00368 0.00191 0.00585 -0.20577 D41 -1.50443 -0.00007 -0.00770 0.00007 -0.00708 -1.51151 D42 1.65430 -0.00048 -0.01080 -0.00369 -0.01487 1.63943 D43 0.06990 0.00001 0.00107 0.00001 0.00111 0.07102 D44 -3.09408 -0.00039 -0.00163 0.00028 -0.00131 -3.09539 D45 0.02860 -0.00036 -0.00503 0.00089 -0.00413 0.02447 D46 0.02546 -0.00006 0.00993 -0.00256 0.00762 0.03308 D47 -3.13505 -0.00003 0.00654 -0.00195 0.00481 -3.13024 D48 -1.25351 0.00039 -0.00442 -0.00358 -0.00784 -1.26135 D49 1.86917 0.00042 -0.00781 -0.00297 -0.01066 1.85851 D50 -1.53804 0.00038 0.00246 0.00475 0.00720 -1.53083 D51 1.58352 0.00068 0.01309 0.00214 0.01533 1.59884 D52 0.07381 0.00001 0.00077 0.00021 0.00143 0.07524 D53 1.91450 -0.00010 0.01142 0.00481 0.01639 1.93089 D54 -2.17060 0.00005 0.01226 0.00199 0.01260 -2.15801 D55 -0.20434 -0.00005 0.00403 0.00232 0.00693 -0.19740 Item Value Threshold Converged? Maximum Force 0.002999 0.000450 NO RMS Force 0.000608 0.000300 NO Maximum Displacement 0.178102 0.001800 NO RMS Displacement 0.068312 0.001200 NO Predicted change in Energy=-6.445302D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.832222 -0.699576 -0.455835 2 6 0 0.476475 -0.872576 -0.665477 3 6 0 2.318491 0.399314 1.808142 4 6 0 1.739862 1.582759 2.055447 5 6 0 -0.799719 1.774565 -0.250364 6 6 0 -1.455089 0.611230 -0.250458 7 1 0 -1.512158 -1.555819 -0.406559 8 1 0 2.252422 2.528649 1.983908 9 1 0 -1.279458 2.723239 -0.054939 10 1 0 -2.533167 0.578300 -0.069949 11 7 0 3.642261 0.278158 1.303897 12 1 0 4.234593 1.085348 1.429491 13 1 0 4.122374 -0.575092 1.547727 14 17 0 1.131752 -2.463887 -0.825342 15 1 0 1.224973 -0.085046 -0.750510 16 1 0 0.263483 1.872136 -0.432504 17 1 0 0.710807 1.684719 2.356826 18 1 0 1.779753 -0.552390 1.893364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336626 0.000000 3 C 4.032388 3.336093 0.000000 4 C 4.258076 3.876627 1.340341 0.000000 5 C 2.482871 2.967885 3.981457 3.435554 0.000000 6 C 1.465727 2.470802 4.303795 4.058174 1.335236 7 H 1.094483 2.118613 4.837491 5.146628 3.409314 8 H 5.088106 4.662784 2.137598 1.078214 3.856966 9 H 3.475111 4.047955 4.670860 3.856256 1.080890 10 H 2.162195 3.393765 5.205560 4.876989 2.113868 11 N 4.906488 3.901899 1.421727 2.426094 4.938233 12 H 5.693244 4.727135 2.070136 2.619717 5.351750 13 H 5.345819 4.275435 2.066707 3.254299 5.742911 14 Cl 2.665806 1.728356 4.067126 5.004407 4.693149 15 H 2.167149 1.089809 2.824373 3.304554 2.794222 16 H 2.795500 2.762804 3.378277 2.907461 1.083095 17 H 3.997107 3.965978 2.130251 1.077116 3.014499 18 H 3.516080 2.889415 1.096924 2.141664 4.082153 6 7 8 9 10 6 C 0.000000 7 H 2.173414 0.000000 8 H 4.734398 6.047254 0.000000 9 H 2.128298 4.299782 4.082761 0.000000 10 H 1.093581 2.389609 5.560940 2.484506 0.000000 11 N 5.339469 5.732117 2.731075 5.661110 6.333517 12 H 5.951428 6.585741 2.513860 5.940620 6.950395 13 H 5.979040 6.043923 3.649682 6.528959 6.945748 14 Cl 4.059382 2.826699 5.837226 5.771804 4.822567 15 H 2.813821 3.126238 3.919706 3.826546 3.876443 16 H 2.139279 3.860628 3.197802 1.802109 3.102694 17 H 3.555476 4.804056 1.796626 3.294888 4.199615 18 H 4.051443 4.139226 3.118400 4.887167 4.871790 11 12 13 14 15 11 N 0.000000 12 H 1.009052 0.000000 13 H 1.008959 1.668423 0.000000 14 Cl 4.284288 5.225798 4.259439 0.000000 15 H 3.193084 3.896156 3.730545 2.381843 0.000000 16 H 4.119707 4.455981 4.980088 4.439516 2.203667 17 H 3.417673 3.692731 4.171352 5.245409 3.612751 18 H 2.122785 2.987240 2.368091 3.386014 2.741580 16 17 18 16 H 0.000000 17 H 2.831181 0.000000 18 H 3.686063 2.522320 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 -1.778037 -0.654609 -0.305849 2 6 0 -1.098299 0.325319 0.297695 3 6 0 2.143983 0.264964 -0.485557 4 6 0 2.461666 -1.035122 -0.412294 5 6 0 -0.453234 -2.557647 0.581839 6 6 0 -1.452606 -2.076444 -0.161502 7 1 0 -2.618789 -0.430026 -0.969620 8 1 0 3.220264 -1.432118 0.243044 9 1 0 -0.210858 -3.609579 0.636753 10 1 0 -2.092355 -2.749501 -0.739112 11 7 0 2.692928 1.243670 0.387426 12 1 0 3.549607 0.984222 0.853231 13 1 0 2.743826 2.178978 0.012450 14 17 0 -1.510910 1.978888 0.010157 15 1 0 -0.264504 0.200411 0.988251 16 1 0 0.206606 -1.943543 1.182324 17 1 0 1.987671 -1.792956 -1.013289 18 1 0 1.372679 0.648553 -1.164668 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3881313 1.1002463 0.6467400 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 211.9827766222 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\1st optimise to minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999427 0.000782 -0.002723 -0.033739 Ang= 3.88 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) = 0.491398053611E-01 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 1.0018 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 0.000273795 -0.000084687 0.000335784 2 6 0.000014862 0.000376778 -0.000399666 3 6 0.001371508 0.001537618 -0.000524434 4 6 0.001717202 -0.000303274 0.001152064 5 6 0.000332380 0.001185483 0.000160537 6 6 0.000224024 -0.000123848 0.000277440 7 1 -0.000392268 0.000032920 0.000118118 8 1 -0.000936098 -0.000410746 -0.000125638 9 1 -0.000382515 -0.000039985 -0.000882046 10 1 -0.000368835 -0.000362402 -0.000026885 11 7 -0.002972580 -0.000607659 -0.000246991 12 1 0.000504125 0.000460088 0.000068319 13 1 0.000126471 -0.000211420 0.000216393 14 17 0.000172442 -0.000456757 -0.000408908 15 1 0.000561394 -0.000518681 0.000560707 16 1 -0.000117157 0.000006664 0.000704784 17 1 0.000057803 -0.000523847 -0.000865708 18 1 -0.000186553 0.000043755 -0.000113869 ------------------------------------------------------------------- Cartesian Forces: Max 0.002972580 RMS 0.000696938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002163407 RMS 0.000364263 Search for a local minimum. Step number 19 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 DE= -4.33D-04 DEPred=-6.45D-04 R= 6.71D-01 TightC=F SS= 1.41D+00 RLast= 5.98D-01 DXNew= 5.0454D+00 1.7934D+00 Trust test= 6.71D-01 RLast= 5.98D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00034 0.00364 0.00751 0.01035 0.02004 Eigenvalues --- 0.02158 0.02163 0.02351 0.02834 0.02996 Eigenvalues --- 0.03463 0.03658 0.03851 0.03929 0.05389 Eigenvalues --- 0.05622 0.06309 0.08408 0.08949 0.09407 Eigenvalues --- 0.09955 0.11190 0.12046 0.12649 0.13407 Eigenvalues --- 0.15630 0.15981 0.16146 0.16325 0.16707 Eigenvalues --- 0.17270 0.20503 0.29249 0.32220 0.33396 Eigenvalues --- 0.33742 0.33817 0.35245 0.35743 0.36530 Eigenvalues --- 0.37233 0.43665 0.46721 0.47570 0.47911 Eigenvalues --- 0.49294 0.63171 0.77476 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-6.40465953D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.99876 -1.63686 -3.01393 8.67533 -5.02330 Iteration 1 RMS(Cart)= 0.03068977 RMS(Int)= 0.00066147 Iteration 2 RMS(Cart)= 0.00026292 RMS(Int)= 0.00062247 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00062247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52586 0.00023 -0.00045 -0.00027 -0.00085 2.52501 R2 2.76982 0.00012 0.00119 -0.00117 0.00061 2.77043 R3 2.06827 0.00022 0.00185 0.00043 0.00228 2.07055 R4 3.26612 0.00052 0.00547 0.00026 0.00573 3.27185 R5 2.05944 -0.00006 -0.00137 -0.00051 -0.00229 2.05715 R6 5.46020 -0.00014 0.15142 -0.00933 0.14226 5.60247 R7 2.53288 -0.00078 -0.00178 -0.00055 -0.00291 2.52997 R8 2.68667 -0.00216 -0.00743 0.00168 -0.00574 2.68093 R9 5.33729 -0.00026 0.13814 -0.01083 0.12679 5.46408 R10 2.07289 0.00015 0.00458 -0.00188 0.00270 2.07559 R11 2.03753 -0.00080 -0.00521 0.00088 -0.00433 2.03320 R12 5.49431 -0.00004 0.15117 -0.00864 0.14267 5.63698 R13 2.03545 -0.00008 0.00155 -0.00046 0.00096 2.03642 R14 2.52323 0.00059 -0.00103 0.00161 0.00138 2.52461 R15 2.04259 -0.00002 -0.00018 0.00073 0.00055 2.04313 R16 2.04675 -0.00018 -0.00111 -0.00061 -0.00134 2.04541 R17 5.69658 0.00006 0.13079 -0.00242 0.12828 5.82486 R18 2.06657 0.00037 0.00189 0.00055 0.00244 2.06901 R19 1.90683 0.00067 0.00448 -0.00046 0.00402 1.91085 R20 1.90666 0.00029 0.00334 -0.00046 0.00289 1.90954 A1 2.15772 0.00022 0.00824 0.00158 0.00998 2.16770 A2 2.11071 0.00024 -0.00013 -0.00127 -0.00145 2.10926 A3 2.01455 -0.00046 -0.00801 -0.00029 -0.00835 2.00620 A4 2.10005 0.00004 -0.00237 -0.00153 -0.00344 2.09660 A5 2.20331 0.00004 0.00868 0.00198 0.01005 2.21336 A6 1.86334 -0.00026 -0.00544 -0.00123 -0.00732 1.85602 A7 1.97983 -0.00008 -0.00634 -0.00045 -0.00661 1.97322 A8 1.58373 0.00039 0.01880 0.00310 0.02239 1.60611 A9 1.24426 -0.00015 -0.01439 -0.00032 -0.01392 1.23033 A10 2.14437 0.00072 0.01307 -0.00274 0.01065 2.15502 A11 1.72281 0.00045 0.00525 0.00567 0.00937 1.73218 A12 2.14087 -0.00007 -0.00920 0.00302 -0.00609 2.13478 A13 1.59538 -0.00061 -0.01196 -0.00353 -0.01468 1.58070 A14 1.99425 -0.00066 -0.00480 -0.00005 -0.00545 1.98881 A15 1.29890 -0.00011 -0.00816 0.00043 -0.00688 1.29202 A16 2.16171 0.00058 0.01506 -0.00303 0.01260 2.17430 A17 1.72056 0.00014 0.00589 -0.00189 0.00334 1.72390 A18 2.15034 -0.00035 -0.01122 0.00173 -0.00998 2.14036 A19 1.66825 -0.00028 -0.00513 -0.00136 -0.00559 1.66266 A20 1.97109 -0.00022 -0.00338 0.00133 -0.00273 1.96836 A21 1.31282 -0.00026 -0.02857 0.00138 -0.02723 1.28559 A22 2.14939 -0.00008 -0.00269 -0.00095 -0.00389 2.14550 A23 2.16553 -0.00019 0.00294 0.00030 0.00336 2.16889 A24 1.79265 -0.00026 -0.00832 -0.00187 -0.00973 1.78292 A25 1.96820 0.00027 0.00002 0.00066 0.00060 1.96879 A26 1.66312 0.00068 0.03559 0.00428 0.03980 1.70291 A27 1.21988 -0.00031 -0.01922 -0.00148 -0.02057 1.19931 A28 2.17803 0.00026 0.00761 0.00150 0.01027 2.18830 A29 1.99888 -0.00050 -0.00747 -0.00020 -0.00825 1.99063 A30 2.10609 0.00024 0.00000 -0.00129 -0.00187 2.10422 A31 2.02001 0.00020 0.00055 -0.00028 0.00029 2.02030 A32 2.01465 -0.00018 0.00063 -0.00225 -0.00160 2.01305 A33 1.94667 -0.00006 -0.00421 -0.00108 -0.00527 1.94140 A34 1.89564 0.00019 0.01544 -0.00055 0.01484 1.91048 A35 1.92367 0.00035 0.01880 0.00164 0.02056 1.94423 A36 1.81270 0.00024 0.02888 -0.00197 0.02669 1.83940 A37 1.82231 0.00005 0.00555 -0.00095 0.00421 1.82652 D1 3.09239 0.00013 0.01994 0.00381 0.02398 3.11637 D2 -0.04636 0.00016 0.02110 0.00237 0.02369 -0.02267 D3 1.32859 -0.00020 0.00118 0.00144 0.00265 1.33124 D4 -0.02643 0.00010 0.00778 0.00245 0.01032 -0.01611 D5 3.11800 0.00013 0.00895 0.00101 0.01003 3.12803 D6 -1.79023 -0.00023 -0.01097 0.00008 -0.01101 -1.80124 D7 0.00213 -0.00006 -0.00270 -0.00248 -0.00518 -0.00305 D8 -3.11891 -0.00011 -0.01385 -0.00348 -0.01736 -3.13627 D9 3.12210 -0.00002 0.00899 -0.00120 0.00782 3.12992 D10 0.00105 -0.00007 -0.00216 -0.00220 -0.00436 -0.00330 D11 1.60498 -0.00049 -0.02023 -0.00526 -0.02476 1.58021 D12 -1.53394 -0.00046 -0.01915 -0.00661 -0.02503 -1.55898 D13 -0.09546 -0.00005 -0.00207 -0.00300 -0.00303 -0.09848 D14 -1.91048 0.00000 -0.00373 0.00513 0.00196 -1.90852 D15 2.24186 -0.00013 -0.00698 0.00588 -0.00099 2.24087 D16 0.24250 0.00008 0.00454 0.00745 0.01251 0.25501 D17 -0.10470 -0.00011 -0.01046 0.00196 -0.00807 -0.11277 D18 1.68764 -0.00018 -0.00717 -0.00203 -0.00871 1.67892 D19 3.04727 -0.00041 -0.03752 -0.00155 -0.03913 3.00814 D20 -1.80442 0.00015 -0.00235 0.00310 0.00089 -1.80353 D21 -0.01209 0.00008 0.00095 -0.00089 0.00025 -0.01184 D22 1.34755 -0.00015 -0.02941 -0.00042 -0.03017 1.31738 D23 3.13442 0.00000 0.00342 -0.00098 0.00336 3.13778 D24 -1.35643 -0.00007 0.00672 -0.00496 0.00271 -1.35371 D25 0.00320 -0.00030 -0.02363 -0.00449 -0.02770 -0.02450 D26 0.34712 -0.00004 0.00246 -0.01198 -0.00874 0.33837 D27 2.66631 -0.00012 -0.00268 -0.01645 -0.01836 2.64795 D28 2.11541 0.00021 0.00335 -0.00795 -0.00571 2.10970 D29 -1.84858 0.00013 -0.00179 -0.01242 -0.01533 -1.86391 D30 -2.88451 -0.00012 -0.01069 -0.00910 -0.01943 -2.90395 D31 -0.56532 -0.00020 -0.01583 -0.01357 -0.02905 -0.59437 D32 -1.87301 0.00027 0.01438 0.00589 0.02241 -1.85060 D33 2.25353 -0.00040 0.00398 0.00865 0.01332 2.26686 D34 0.24944 0.00010 0.00496 0.00771 0.01380 0.26324 D35 1.48756 0.00047 0.00236 0.00346 0.00670 1.49426 D36 -1.56420 0.00050 0.01451 0.00092 0.01628 -1.54792 D37 -0.09123 -0.00003 -0.00158 -0.00290 -0.00202 -0.09325 D38 1.92715 -0.00029 -0.01740 -0.00104 -0.01842 1.90873 D39 -2.16545 0.00027 0.00000 -0.00497 -0.00604 -2.17149 D40 -0.20577 0.00011 -0.00404 -0.00326 -0.00710 -0.21288 D41 -1.51151 -0.00013 0.00773 0.00289 0.01145 -1.50006 D42 1.63943 -0.00041 -0.01725 -0.00025 -0.01637 1.62306 D43 0.07102 -0.00005 0.00006 0.00104 0.00069 0.07171 D44 -3.09539 -0.00031 -0.02821 -0.00301 -0.03132 -3.12671 D45 0.02447 -0.00026 -0.01657 -0.00194 -0.01847 0.00601 D46 0.03308 -0.00021 -0.01843 -0.00235 -0.02089 0.01219 D47 -3.13024 -0.00017 -0.00678 -0.00128 -0.00804 -3.13828 D48 -1.26135 0.00033 0.00976 0.00062 0.01015 -1.25120 D49 1.85851 0.00037 0.02141 0.00169 0.02301 1.88152 D50 -1.53083 0.00043 0.02362 0.00470 0.02820 -1.50263 D51 1.59884 0.00051 0.03244 0.00528 0.03767 1.63651 D52 0.07524 -0.00004 -0.00009 0.00126 0.00090 0.07614 D53 1.93089 -0.00002 -0.00001 -0.00205 -0.00126 1.92964 D54 -2.15801 0.00005 0.00772 -0.00210 0.00577 -2.15224 D55 -0.19740 0.00011 -0.00463 -0.00286 -0.00737 -0.20477 Item Value Threshold Converged? Maximum Force 0.002163 0.000450 NO RMS Force 0.000364 0.000300 NO Maximum Displacement 0.097017 0.001800 NO RMS Displacement 0.030738 0.001200 NO Predicted change in Energy=-1.217868D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.843904 -0.701128 -0.463176 2 6 0 0.460921 -0.883650 -0.685629 3 6 0 2.353048 0.409610 1.842310 4 6 0 1.776006 1.590960 2.094944 5 6 0 -0.830299 1.781800 -0.270670 6 6 0 -1.470202 0.609087 -0.262202 7 1 0 -1.529655 -1.554076 -0.410673 8 1 0 2.274042 2.541867 2.021857 9 1 0 -1.330797 2.725633 -0.104443 10 1 0 -2.550195 0.565431 -0.087680 11 7 0 3.664070 0.275553 1.317023 12 1 0 4.263083 1.083783 1.419135 13 1 0 4.148099 -0.573495 1.573764 14 17 0 1.095212 -2.483868 -0.871869 15 1 0 1.223038 -0.110695 -0.767852 16 1 0 0.232825 1.894772 -0.439686 17 1 0 0.740703 1.682988 2.379476 18 1 0 1.809437 -0.540540 1.932235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336177 0.000000 3 C 4.095059 3.412206 0.000000 4 C 4.319903 3.947750 1.338801 0.000000 5 C 2.490416 2.990663 4.059716 3.524964 0.000000 6 C 1.466050 2.477254 4.368753 4.130142 1.335965 7 H 1.095688 2.118364 4.899733 5.205455 3.411271 8 H 5.139454 4.727796 2.141261 1.075921 3.933232 9 H 3.479718 4.071235 4.767025 3.972028 1.081179 10 H 2.157915 3.394731 5.271711 4.952935 2.114493 11 N 4.944172 3.951523 1.418688 2.429041 4.998890 12 H 5.728028 4.770457 2.069255 2.626689 5.411581 13 H 5.393098 4.335474 2.064175 3.253201 5.808081 14 Cl 2.665589 1.731389 4.161867 5.086224 4.718576 15 H 2.171103 1.088597 2.891468 3.375945 2.836358 16 H 2.810443 2.798597 3.450878 2.982961 1.082387 17 H 4.034310 4.007590 2.123604 1.077627 3.082383 18 H 3.578267 2.964697 1.098356 2.137962 4.149007 6 7 8 9 10 6 C 0.000000 7 H 2.169067 0.000000 8 H 4.792903 6.096070 0.000000 9 H 2.126990 4.295256 4.189246 0.000000 10 H 1.094874 2.374476 5.624029 2.480662 0.000000 11 N 5.382001 5.771244 2.750481 5.742138 6.377641 12 H 5.993561 6.622863 2.538812 6.025649 6.997137 13 H 6.027817 6.093966 3.663107 6.612028 6.994618 14 Cl 4.064408 2.822613 5.917880 5.797703 4.816863 15 H 2.833251 3.128618 3.990385 3.873879 3.893208 16 H 2.141211 3.873206 3.262590 1.802118 3.104231 17 H 3.608300 4.839219 1.793514 3.398246 4.262136 18 H 4.110136 4.203095 3.118513 4.967595 4.930478 11 12 13 14 15 11 N 0.000000 12 H 1.011177 0.000000 13 H 1.010486 1.668443 0.000000 14 Cl 4.359436 5.292658 4.353248 0.000000 15 H 3.233346 3.930847 3.775359 2.378888 0.000000 16 H 4.181069 4.511751 5.047345 4.483635 2.260556 17 H 3.414052 3.699792 4.165481 5.297132 3.654534 18 H 2.117582 2.986984 2.366206 3.485633 2.796265 16 17 18 16 H 0.000000 17 H 2.872363 0.000000 18 H 3.747326 2.507248 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 -1.776907 -0.662299 -0.317716 2 6 0 -1.116448 0.325351 0.293602 3 6 0 2.205269 0.277709 -0.485548 4 6 0 2.527116 -1.019820 -0.413285 5 6 0 -0.471137 -2.580033 0.587509 6 6 0 -1.455774 -2.084838 -0.167524 7 1 0 -2.614338 -0.446100 -0.990397 8 1 0 3.273951 -1.427956 0.244946 9 1 0 -0.260668 -3.638117 0.658995 10 1 0 -2.101001 -2.751776 -0.748577 11 7 0 2.721057 1.262130 0.396242 12 1 0 3.566814 1.010059 0.889835 13 1 0 2.785112 2.194978 0.013131 14 17 0 -1.562535 1.974244 0.010996 15 1 0 -0.282992 0.221855 0.986194 16 1 0 0.199064 -1.977555 1.187020 17 1 0 2.039191 -1.773640 -1.009072 18 1 0 1.437829 0.654764 -1.174932 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3783470 1.0609372 0.6316110 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 210.9687799524 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\1st optimise to minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000512 0.002014 -0.003039 Ang= -0.42 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) = 0.490620896653E-01 A.U. after 13 cycles NFock= 12 Conv=0.26D-08 -V/T= 1.0018 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 -0.000065638 0.000300716 0.000262828 2 6 0.000409477 -0.000434141 -0.000173834 3 6 -0.000458104 -0.000796855 -0.000888149 4 6 -0.000528260 0.000634818 -0.000158775 5 6 -0.000204927 -0.000371886 -0.000304198 6 6 0.000473079 0.000442984 0.000051621 7 1 0.000055571 0.000023841 0.000071198 8 1 0.000154276 -0.000052472 0.000007303 9 1 -0.000092839 -0.000107897 -0.000188498 10 1 -0.000013736 0.000039102 -0.000057003 11 7 0.000557817 0.000076432 0.000035659 12 1 -0.000118712 -0.000136080 -0.000039790 13 1 -0.000107595 0.000153390 -0.000091117 14 17 -0.000204813 0.000258729 -0.000075215 15 1 0.000189741 0.000169675 0.000539680 16 1 -0.000046417 -0.000286851 0.000571935 17 1 0.000130460 -0.000130247 0.000326805 18 1 -0.000129380 0.000216741 0.000109551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000888149 RMS 0.000309636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000794145 RMS 0.000143534 Search for a local minimum. Step number 20 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 DE= -7.77D-05 DEPred=-1.22D-04 R= 6.38D-01 TightC=F SS= 1.41D+00 RLast= 3.08D-01 DXNew= 5.0454D+00 9.2453D-01 Trust test= 6.38D-01 RLast= 3.08D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00032 0.00362 0.00821 0.01039 0.01720 Eigenvalues --- 0.02157 0.02169 0.02345 0.02811 0.02921 Eigenvalues --- 0.03464 0.03636 0.03827 0.03926 0.05287 Eigenvalues --- 0.05601 0.06281 0.08357 0.09003 0.09537 Eigenvalues --- 0.10400 0.11232 0.12050 0.12639 0.13518 Eigenvalues --- 0.15889 0.16071 0.16327 0.16643 0.17242 Eigenvalues --- 0.17447 0.20540 0.29518 0.32485 0.33382 Eigenvalues --- 0.33758 0.33959 0.35171 0.35877 0.36531 Eigenvalues --- 0.37248 0.45099 0.46836 0.47635 0.48691 Eigenvalues --- 0.50034 0.63661 0.77472 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.66126144D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.02714 1.48453 0.35014 -3.56118 2.75366 Iteration 1 RMS(Cart)= 0.00988360 RMS(Int)= 0.00053935 Iteration 2 RMS(Cart)= 0.00001981 RMS(Int)= 0.00053909 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00053909 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52501 0.00002 -0.00056 0.00000 -0.00072 2.52429 R2 2.77043 -0.00021 0.00014 -0.00056 0.00000 2.77043 R3 2.07055 -0.00005 0.00064 -0.00006 0.00058 2.07113 R4 3.27185 -0.00031 0.00253 -0.00040 0.00213 3.27398 R5 2.05715 -0.00003 0.00151 -0.00096 0.00023 2.05738 R6 5.60247 -0.00024 -0.00817 -0.03776 -0.04566 5.55681 R7 2.52997 0.00046 0.00068 -0.00017 0.00011 2.53008 R8 2.68093 0.00033 -0.00264 0.00193 -0.00071 2.68022 R9 5.46408 -0.00047 -0.00250 -0.03806 -0.04091 5.42317 R10 2.07559 -0.00019 0.00154 -0.00113 0.00038 2.07597 R11 2.03320 0.00002 -0.00089 0.00084 -0.00005 2.03315 R12 5.63698 -0.00030 -0.00643 -0.03558 -0.04192 5.59506 R13 2.03642 -0.00001 -0.00013 0.00027 -0.00006 2.03636 R14 2.52461 -0.00079 -0.00167 0.00080 -0.00025 2.52435 R15 2.04313 -0.00008 -0.00021 0.00044 0.00023 2.04336 R16 2.04541 -0.00025 -0.00023 -0.00014 0.00007 2.04548 R17 5.82486 0.00015 -0.01413 -0.02539 -0.03976 5.78510 R18 2.06901 0.00000 0.00103 -0.00040 0.00063 2.06964 R19 1.91085 -0.00018 0.00337 -0.00161 0.00176 1.91261 R20 1.90954 -0.00020 0.00233 -0.00095 0.00138 1.91092 A1 2.16770 0.00010 -0.00055 0.00119 0.00088 2.16857 A2 2.10926 -0.00007 0.00248 -0.00188 0.00058 2.10984 A3 2.00620 -0.00004 -0.00216 0.00070 -0.00147 2.00472 A4 2.09660 -0.00002 -0.00017 -0.00103 -0.00068 2.09592 A5 2.21336 -0.00014 0.00306 0.00053 0.00327 2.21663 A6 1.85602 -0.00009 0.00589 -0.00472 0.00039 1.85641 A7 1.97322 0.00015 -0.00284 0.00049 -0.00259 1.97063 A8 1.60611 0.00012 -0.00236 0.00234 0.00055 1.60667 A9 1.23033 0.00000 0.00118 0.00045 0.00216 1.23249 A10 2.15502 -0.00008 0.00592 -0.00331 0.00293 2.15795 A11 1.73218 0.00003 -0.00260 0.00840 0.00540 1.73757 A12 2.13478 -0.00008 -0.00091 0.00152 0.00075 2.13553 A13 1.58070 -0.00005 0.00003 -0.00872 -0.00844 1.57226 A14 1.98881 0.00016 -0.00506 0.00179 -0.00389 1.98492 A15 1.29202 0.00011 -0.00093 0.00055 -0.00009 1.29193 A16 2.17430 -0.00012 0.00375 -0.00233 0.00203 2.17634 A17 1.72390 -0.00014 0.00330 -0.00393 -0.00023 1.72367 A18 2.14036 -0.00001 0.00073 0.00007 0.00039 2.14075 A19 1.66266 0.00010 -0.00238 -0.00361 -0.00471 1.65795 A20 1.96836 0.00012 -0.00452 0.00217 -0.00243 1.96593 A21 1.28559 0.00010 0.00018 0.00427 0.00433 1.28992 A22 2.14550 -0.00007 0.00093 -0.00122 -0.00009 2.14541 A23 2.16889 -0.00004 0.00067 0.00009 0.00140 2.17029 A24 1.78292 0.00001 0.00377 -0.00493 -0.00087 1.78205 A25 1.96879 0.00011 -0.00153 0.00113 -0.00131 1.96749 A26 1.70291 0.00011 -0.00440 0.00425 0.00015 1.70307 A27 1.19931 -0.00011 0.00363 -0.00036 0.00337 1.20268 A28 2.18830 0.00005 -0.00197 0.00159 0.00070 2.18901 A29 1.99063 0.00001 -0.00160 0.00078 -0.00128 1.98936 A30 2.10422 -0.00006 0.00337 -0.00236 0.00057 2.10478 A31 2.02030 0.00000 0.00232 -0.00199 0.00030 2.02060 A32 2.01305 0.00002 -0.00018 -0.00066 -0.00087 2.01218 A33 1.94140 0.00001 -0.00241 0.00030 -0.00215 1.93925 A34 1.91048 -0.00001 -0.00187 -0.00101 -0.00314 1.90734 A35 1.94423 0.00019 -0.00491 0.00096 -0.00347 1.94076 A36 1.83940 -0.00017 0.00097 -0.00496 -0.00448 1.83491 A37 1.82652 -0.00009 0.00103 -0.00117 -0.00050 1.82602 D1 3.11637 0.00015 -0.00458 0.00250 -0.00174 3.11463 D2 -0.02267 0.00015 -0.01196 0.00584 -0.00582 -0.02849 D3 1.33124 0.00007 -0.00575 0.00316 -0.00239 1.32886 D4 -0.01611 0.00005 -0.00024 0.00004 0.00004 -0.01607 D5 3.12803 0.00006 -0.00763 0.00338 -0.00404 3.12399 D6 -1.80124 -0.00003 -0.00141 0.00070 -0.00061 -1.80185 D7 -0.00305 -0.00008 0.00420 -0.00385 0.00059 -0.00247 D8 -3.13627 -0.00016 0.00675 -0.00522 0.00160 -3.13467 D9 3.12992 0.00001 0.00006 -0.00154 -0.00109 3.12883 D10 -0.00330 -0.00007 0.00262 -0.00291 -0.00007 -0.00337 D11 1.58021 -0.00006 0.00533 -0.00856 -0.00230 1.57792 D12 -1.55898 -0.00005 -0.00165 -0.00542 -0.00613 -1.56511 D13 -0.09848 0.00002 -0.00213 -0.00270 -0.00345 -0.10193 D14 -1.90852 0.00006 -0.00050 0.00377 0.00364 -1.90487 D15 2.24087 0.00005 -0.00159 0.00507 0.00408 2.24495 D16 0.25501 -0.00007 0.00165 0.00547 0.00730 0.26231 D17 -0.11277 0.00003 -0.00270 0.00026 -0.00186 -0.11463 D18 1.67892 0.00002 0.00020 -0.00791 -0.00731 1.67162 D19 3.00814 0.00005 0.00280 -0.00527 -0.00231 3.00583 D20 -1.80353 0.00009 -0.00201 0.00598 0.00405 -1.79947 D21 -0.01184 0.00009 0.00090 -0.00219 -0.00139 -0.01323 D22 1.31738 0.00012 0.00350 0.00044 0.00361 1.32099 D23 3.13778 -0.00006 -0.00024 0.00016 0.00084 3.13862 D24 -1.35371 -0.00006 0.00267 -0.00801 -0.00460 -1.35832 D25 -0.02450 -0.00003 0.00527 -0.00537 0.00040 -0.02410 D26 0.33837 -0.00003 0.02099 -0.01796 0.00368 0.34205 D27 2.64795 0.00001 0.01945 -0.02038 -0.00026 2.64769 D28 2.10970 -0.00004 0.02022 -0.01420 0.00489 2.11459 D29 -1.86391 -0.00001 0.01868 -0.01661 0.00095 -1.86296 D30 -2.90395 0.00003 0.01880 -0.01785 0.00141 -2.90254 D31 -0.59437 0.00007 0.01726 -0.02027 -0.00253 -0.59690 D32 -1.85060 0.00003 0.00016 0.00609 0.00779 -1.84280 D33 2.26686 0.00012 -0.00519 0.01022 0.00588 2.27274 D34 0.26324 -0.00006 0.00112 0.00570 0.00731 0.27055 D35 1.49426 0.00015 -0.00555 0.00756 0.00287 1.49713 D36 -1.54792 0.00008 -0.00362 0.00776 0.00496 -1.54296 D37 -0.09325 0.00002 -0.00244 -0.00257 -0.00343 -0.09668 D38 1.90873 0.00008 -0.00172 0.00087 -0.00047 1.90826 D39 -2.17149 -0.00005 0.00417 -0.00338 0.00038 -2.17111 D40 -0.21288 0.00005 -0.00115 -0.00020 -0.00094 -0.21382 D41 -1.50006 0.00006 -0.00489 0.00234 -0.00156 -1.50162 D42 1.62306 0.00009 0.00002 -0.00265 -0.00191 1.62115 D43 0.07171 -0.00004 0.00080 0.00025 0.00082 0.07253 D44 -3.12671 -0.00015 0.00262 -0.00238 0.00015 -3.12656 D45 0.00601 -0.00007 -0.00006 -0.00092 -0.00094 0.00507 D46 0.01219 -0.00016 0.00792 -0.00482 0.00319 0.01538 D47 -3.13828 -0.00008 0.00524 -0.00335 0.00210 -3.13618 D48 -1.25120 -0.00004 0.00096 -0.00120 -0.00035 -1.25154 D49 1.88152 0.00005 -0.00172 0.00026 -0.00143 1.88008 D50 -1.50263 0.00003 -0.00674 0.00705 0.00020 -1.50243 D51 1.63651 0.00002 -0.00189 0.00483 0.00297 1.63948 D52 0.07614 -0.00002 0.00012 0.00052 0.00085 0.07699 D53 1.92964 0.00003 -0.00178 0.00198 0.00102 1.93066 D54 -2.15224 -0.00001 0.00113 0.00063 0.00070 -2.15154 D55 -0.20477 0.00008 -0.00171 0.00029 -0.00079 -0.20556 Item Value Threshold Converged? Maximum Force 0.000794 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.027869 0.001800 NO RMS Displacement 0.009878 0.001200 NO Predicted change in Energy=-2.017808D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.834767 -0.699042 -0.458577 2 6 0 0.470157 -0.883215 -0.676775 3 6 0 2.342916 0.409419 1.834513 4 6 0 1.764525 1.589722 2.089265 5 6 0 -0.821143 1.783958 -0.262764 6 6 0 -1.460883 0.611289 -0.257811 7 1 0 -1.522420 -1.550959 -0.407806 8 1 0 2.259294 2.542390 2.017285 9 1 0 -1.322352 2.727560 -0.096595 10 1 0 -2.541541 0.566573 -0.085587 11 7 0 3.651907 0.273741 1.305609 12 1 0 4.253857 1.080884 1.408285 13 1 0 4.135602 -0.576358 1.562380 14 17 0 1.102364 -2.485771 -0.860446 15 1 0 1.235496 -0.113481 -0.760880 16 1 0 0.241904 1.899013 -0.431089 17 1 0 0.729420 1.680426 2.374823 18 1 0 1.801096 -0.542117 1.923036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335798 0.000000 3 C 4.072422 3.388908 0.000000 4 C 4.299565 3.929604 1.338862 0.000000 5 C 2.490746 2.992102 4.037227 3.500778 0.000000 6 C 1.466048 2.477497 4.345971 4.107232 1.335831 7 H 1.095996 2.118628 4.879744 5.186834 3.410938 8 H 5.119569 4.711024 2.142420 1.075897 3.906781 9 H 3.479996 4.072762 4.747330 3.949869 1.081298 10 H 2.157308 3.394365 5.250657 4.931431 2.114991 11 N 4.918222 3.923255 1.418311 2.430666 4.974810 12 H 5.705033 4.745687 2.069838 2.630480 5.389095 13 H 5.366925 4.306213 2.063864 3.254461 5.785461 14 Cl 2.665779 1.732515 4.145347 5.074337 4.720984 15 H 2.172616 1.088720 2.869820 3.362157 2.842210 16 H 2.812448 2.802366 3.430174 2.960781 1.082423 17 H 4.017051 3.993961 2.123856 1.077596 3.061344 18 H 3.555907 2.940538 1.098557 2.138623 4.130918 6 7 8 9 10 6 C 0.000000 7 H 2.168318 0.000000 8 H 4.769165 6.077659 0.000000 9 H 2.126918 4.294485 4.163048 0.000000 10 H 1.095208 2.371998 5.601244 2.481211 0.000000 11 N 5.357131 5.747955 2.755472 5.721071 6.354524 12 H 5.971152 6.602284 2.546598 6.005856 6.976647 13 H 6.003686 6.069983 3.667977 6.592217 6.971823 14 Cl 4.065119 2.822809 5.907811 5.800132 4.816145 15 H 2.837046 3.130033 3.977438 3.880125 3.896730 16 H 2.141901 3.875007 3.237026 1.801464 3.105210 17 H 3.587652 4.822411 1.792019 3.378485 4.241871 18 H 4.089859 4.182862 3.119778 4.952335 4.911440 11 12 13 14 15 11 N 0.000000 12 H 1.012109 0.000000 13 H 1.011217 1.668586 0.000000 14 Cl 4.336689 5.272578 4.326255 0.000000 15 H 3.203023 3.904136 3.744650 2.378109 0.000000 16 H 4.157614 4.488697 5.026158 4.488994 2.268506 17 H 3.415101 3.703418 4.165959 5.288029 3.647855 18 H 2.114792 2.985823 2.362449 3.466091 2.776154 16 17 18 16 H 0.000000 17 H 2.856325 0.000000 18 H 3.732573 2.508445 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 -1.761492 -0.682145 -0.313035 2 6 0 -1.111138 0.314437 0.293776 3 6 0 2.186983 0.299946 -0.485254 4 6 0 2.525509 -0.993625 -0.417252 5 6 0 -0.427543 -2.583855 0.585795 6 6 0 -1.421668 -2.100478 -0.164208 7 1 0 -2.604545 -0.478137 -0.982997 8 1 0 3.278018 -1.396100 0.237956 9 1 0 -0.203899 -3.639456 0.655771 10 1 0 -2.061476 -2.774676 -0.743503 11 7 0 2.687320 1.290555 0.397900 12 1 0 3.538849 1.051732 0.890066 13 1 0 2.737925 2.225027 0.014806 14 17 0 -1.580068 1.957846 0.009315 15 1 0 -0.275731 0.225899 0.986284 16 1 0 0.237199 -1.974911 1.184915 17 1 0 2.046416 -1.752202 -1.014113 18 1 0 1.413256 0.669894 -1.171777 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3795316 1.0718482 0.6356339 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 211.2340831067 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\1st optimise to minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.000134 -0.000409 -0.005989 Ang= 0.69 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) = 0.490376409849E-01 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 1.0018 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 -0.000387488 0.000330194 0.000444051 2 6 0.000925008 -0.000863720 -0.000604564 3 6 -0.000878887 -0.000892973 -0.000882922 4 6 -0.000347756 0.000557026 -0.000201579 5 6 -0.000245191 -0.000140745 -0.000541592 6 6 0.000352875 0.000331998 0.000107306 7 1 0.000215685 0.000038014 0.000067119 8 1 0.000339934 -0.000171810 -0.000042769 9 1 -0.000109435 -0.000154135 -0.000133633 10 1 0.000130118 0.000151213 -0.000063928 11 7 0.001510615 0.000473119 0.000161360 12 1 -0.000469609 -0.000416501 -0.000126559 13 1 -0.000282566 0.000366812 -0.000201542 14 17 -0.000361118 0.000504454 -0.000003900 15 1 -0.000014404 0.000264674 0.000703724 16 1 -0.000043398 -0.000436649 0.000655730 17 1 0.000071303 -0.000261304 0.000376232 18 1 -0.000405685 0.000320331 0.000287465 ------------------------------------------------------------------- Cartesian Forces: Max 0.001510615 RMS 0.000461391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000774084 RMS 0.000205157 Search for a local minimum. Step number 21 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 DE= -2.44D-05 DEPred=-2.02D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 8.93D-02 DXNew= 5.0454D+00 2.6782D-01 Trust test= 1.21D+00 RLast= 8.93D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 0 0 1 ITU= 0 Eigenvalues --- 0.00050 0.00364 0.00866 0.01067 0.01558 Eigenvalues --- 0.02154 0.02170 0.02328 0.02690 0.02871 Eigenvalues --- 0.03345 0.03480 0.03821 0.03941 0.05299 Eigenvalues --- 0.05631 0.06293 0.08346 0.08559 0.09586 Eigenvalues --- 0.10168 0.11114 0.11477 0.12264 0.13421 Eigenvalues --- 0.14338 0.15903 0.16088 0.16335 0.16670 Eigenvalues --- 0.17284 0.20539 0.28664 0.32236 0.33366 Eigenvalues --- 0.33728 0.33764 0.35135 0.35784 0.36526 Eigenvalues --- 0.37238 0.44199 0.46260 0.46915 0.47712 Eigenvalues --- 0.49378 0.63227 0.77532 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-2.02694747D-05. DidBck=T Rises=F RFO-DIIS coefs: -7.90810 8.25167 3.25426 -3.29944 0.70160 Iteration 1 RMS(Cart)= 0.05590973 RMS(Int)= 0.02030521 Iteration 2 RMS(Cart)= 0.01943671 RMS(Int)= 0.00055904 Iteration 3 RMS(Cart)= 0.00006069 RMS(Int)= 0.00055692 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00055692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52429 0.00023 -0.00111 0.00343 0.00248 2.52677 R2 2.77043 -0.00017 -0.00043 0.00002 -0.00073 2.76970 R3 2.07113 -0.00016 -0.00135 0.00042 -0.00093 2.07021 R4 3.27398 -0.00060 -0.00303 -0.00033 -0.00336 3.27061 R5 2.05738 -0.00009 -0.00027 0.00083 0.00094 2.05832 R6 5.55681 -0.00021 -0.27514 -0.04798 -0.32319 5.23362 R7 2.53008 0.00003 0.00308 -0.00463 -0.00123 2.52885 R8 2.68022 0.00072 0.00387 -0.00340 0.00047 2.68069 R9 5.42317 -0.00046 -0.26382 -0.04795 -0.31129 5.11189 R10 2.07597 -0.00013 0.00082 -0.00082 -0.00005 2.07592 R11 2.03315 0.00001 0.00009 -0.00104 -0.00096 2.03219 R12 5.59506 -0.00030 -0.26453 -0.04943 -0.31433 5.28074 R13 2.03636 0.00005 0.00175 -0.00082 0.00111 2.03747 R14 2.52435 -0.00077 -0.00207 0.00259 0.00000 2.52435 R15 2.04336 -0.00010 -0.00050 -0.00014 -0.00065 2.04271 R16 2.04548 -0.00027 -0.00016 0.00011 -0.00045 2.04503 R17 5.78510 0.00017 -0.22757 -0.03843 -0.26588 5.51922 R18 2.06964 -0.00014 -0.00168 0.00081 -0.00087 2.06877 R19 1.91261 -0.00062 -0.00275 0.00017 -0.00258 1.91003 R20 1.91092 -0.00049 -0.00156 -0.00038 -0.00194 1.90898 A1 2.16857 0.00007 -0.00092 -0.00055 -0.00169 2.16688 A2 2.10984 -0.00017 -0.00197 0.00155 -0.00025 2.10959 A3 2.00472 0.00010 0.00279 -0.00100 0.00197 2.00669 A4 2.09592 -0.00004 -0.00097 0.00179 0.00064 2.09656 A5 2.21663 -0.00026 -0.00285 -0.00188 -0.00444 2.21219 A6 1.85641 -0.00016 -0.01946 -0.00635 -0.02533 1.83108 A7 1.97063 0.00030 0.00397 0.00009 0.00377 1.97440 A8 1.60667 0.00014 0.00089 0.00296 0.00389 1.61056 A9 1.23249 0.00000 0.01250 0.00269 0.01510 1.24759 A10 2.15795 -0.00050 -0.00381 -0.00136 -0.00469 2.15326 A11 1.73757 0.00003 0.02732 0.00609 0.03527 1.77285 A12 2.13553 -0.00006 -0.00267 0.00066 -0.00213 2.13340 A13 1.57226 0.00006 -0.03922 -0.00544 -0.04513 1.52713 A14 1.98492 0.00056 0.00650 0.00104 0.00676 1.99167 A15 1.29193 0.00012 0.00706 0.00263 0.00910 1.30103 A16 2.17634 -0.00031 -0.00129 -0.00078 -0.00262 2.17372 A17 1.72367 -0.00013 -0.01900 -0.00338 -0.02148 1.70220 A18 2.14075 0.00003 -0.00212 -0.00092 -0.00337 2.13738 A19 1.65795 0.00016 -0.01935 -0.00105 -0.02038 1.63757 A20 1.96593 0.00028 0.00388 0.00174 0.00587 1.97179 A21 1.28992 0.00009 0.03331 0.00724 0.04068 1.33060 A22 2.14541 -0.00009 -0.00074 0.00080 0.00065 2.14606 A23 2.17029 -0.00009 -0.00283 -0.00025 -0.00316 2.16712 A24 1.78205 -0.00003 -0.01908 -0.00372 -0.02306 1.75899 A25 1.96749 0.00018 0.00389 -0.00055 0.00250 1.96999 A26 1.70307 0.00011 0.00027 0.00217 0.00310 1.70616 A27 1.20268 -0.00012 0.01640 0.00219 0.01882 1.22150 A28 2.18901 0.00003 -0.00123 -0.00064 -0.00289 2.18612 A29 1.98936 0.00013 0.00273 -0.00092 0.00235 1.99171 A30 2.10478 -0.00016 -0.00156 0.00157 0.00055 2.10533 A31 2.02060 -0.00010 -0.00252 0.00061 -0.00205 2.01855 A32 2.01218 0.00004 0.00090 -0.00181 -0.00105 2.01113 A33 1.93925 0.00009 0.00185 -0.00031 0.00134 1.94059 A34 1.90734 0.00002 -0.01293 -0.00301 -0.01707 1.89027 A35 1.94076 0.00022 -0.01364 -0.00168 -0.01523 1.92553 A36 1.83491 -0.00017 -0.03390 -0.00747 -0.04188 1.79304 A37 1.82602 -0.00011 -0.00697 -0.00237 -0.00992 1.81610 D1 3.11463 0.00015 -0.00264 0.00345 0.00067 3.11530 D2 -0.02849 0.00024 0.00669 0.00457 0.01165 -0.01684 D3 1.32886 0.00009 0.00937 0.00320 0.01216 1.34101 D4 -0.01607 0.00003 -0.00535 0.00235 -0.00291 -0.01898 D5 3.12399 0.00012 0.00398 0.00348 0.00807 3.13206 D6 -1.80185 -0.00002 0.00666 0.00211 0.00858 -1.79327 D7 -0.00247 -0.00009 -0.01026 -0.00397 -0.01377 -0.01624 D8 -3.13467 -0.00018 -0.01147 -0.00478 -0.01569 3.13283 D9 3.12883 0.00002 -0.00768 -0.00292 -0.01039 3.11843 D10 -0.00337 -0.00007 -0.00890 -0.00373 -0.01231 -0.01569 D11 1.57792 -0.00007 -0.02164 -0.00616 -0.02843 1.54948 D12 -1.56511 0.00002 -0.01295 -0.00510 -0.01811 -1.58322 D13 -0.10193 0.00006 -0.00661 -0.00047 -0.00810 -0.11004 D14 -1.90487 0.00006 0.00411 -0.00067 0.00297 -1.90190 D15 2.24495 0.00008 0.00863 -0.00223 0.00650 2.25145 D16 0.26231 -0.00018 0.00738 -0.00093 0.00553 0.26784 D17 -0.11463 0.00005 -0.00289 0.00054 -0.00201 -0.11664 D18 1.67162 0.00005 -0.03986 -0.00353 -0.04389 1.62772 D19 3.00583 0.00009 -0.01186 0.00296 -0.00900 2.99683 D20 -1.79947 0.00008 0.02753 0.00334 0.03037 -1.76910 D21 -0.01323 0.00008 -0.00944 -0.00073 -0.01151 -0.02473 D22 1.32099 0.00011 0.01856 0.00576 0.02339 1.34437 D23 3.13862 -0.00008 0.00126 -0.00352 -0.00169 3.13694 D24 -1.35832 -0.00007 -0.03570 -0.00758 -0.04357 -1.40188 D25 -0.02410 -0.00004 -0.00770 -0.00110 -0.00867 -0.03278 D26 0.34205 -0.00008 -0.01116 0.01525 0.00409 0.34614 D27 2.64769 0.00001 -0.01074 0.01347 0.00283 2.65052 D28 2.11459 -0.00007 -0.00274 0.01873 0.01571 2.13030 D29 -1.86296 0.00001 -0.00232 0.01696 0.01445 -1.84851 D30 -2.90254 0.00001 -0.01578 0.01898 0.00334 -2.89920 D31 -0.59690 0.00009 -0.01536 0.01720 0.00207 -0.59483 D32 -1.84280 -0.00011 0.01695 -0.00030 0.01470 -1.82810 D33 2.27274 0.00038 0.02245 0.00149 0.02548 2.29822 D34 0.27055 -0.00017 0.00732 -0.00097 0.00530 0.27585 D35 1.49713 0.00019 0.03227 0.00828 0.04049 1.53761 D36 -1.54296 0.00013 0.03766 0.00474 0.04141 -1.50155 D37 -0.09668 0.00006 -0.00674 -0.00058 -0.00835 -0.10503 D38 1.90826 0.00017 0.02226 0.00257 0.02429 1.93254 D39 -2.17111 -0.00014 0.01101 0.00075 0.01257 -2.15854 D40 -0.21382 0.00011 0.01972 0.00268 0.02279 -0.19103 D41 -1.50162 0.00005 -0.00396 -0.00128 -0.00556 -1.50718 D42 1.62115 0.00007 -0.01304 0.00086 -0.01189 1.60926 D43 0.07253 -0.00006 -0.00416 -0.00051 -0.00484 0.06769 D44 -3.12656 -0.00014 -0.00016 -0.00233 -0.00237 -3.12893 D45 0.00507 -0.00004 0.00110 -0.00148 -0.00033 0.00474 D46 0.01538 -0.00022 -0.00587 -0.00178 -0.00750 0.00789 D47 -3.13618 -0.00013 -0.00461 -0.00093 -0.00546 3.14155 D48 -1.25154 -0.00006 -0.01400 -0.00201 -0.01526 -1.26681 D49 1.88008 0.00004 -0.01275 -0.00117 -0.01322 1.86686 D50 -1.50243 0.00005 0.00805 0.00276 0.01073 -1.49170 D51 1.63948 -0.00003 0.00282 0.00326 0.00607 1.64555 D52 0.07699 -0.00003 -0.00397 -0.00038 -0.00448 0.07252 D53 1.93066 0.00005 0.02444 0.00400 0.02795 1.95861 D54 -2.15154 -0.00002 0.01931 0.00445 0.02250 -2.12904 D55 -0.20556 0.00013 0.02062 0.00306 0.02403 -0.18153 Item Value Threshold Converged? Maximum Force 0.000774 0.000450 NO RMS Force 0.000205 0.000300 YES Maximum Displacement 0.190167 0.001800 NO RMS Displacement 0.073509 0.001200 NO Predicted change in Energy=-1.724179D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.773257 -0.687818 -0.408618 2 6 0 0.532381 -0.879132 -0.624416 3 6 0 2.258456 0.393772 1.774555 4 6 0 1.679525 1.567670 2.053145 5 6 0 -0.740402 1.793464 -0.221451 6 6 0 -1.392091 0.627385 -0.220322 7 1 0 -1.464221 -1.536190 -0.354147 8 1 0 2.172518 2.521231 1.988767 9 1 0 -1.233570 2.742945 -0.067384 10 1 0 -2.475059 0.593878 -0.063711 11 7 0 3.561623 0.276985 1.226443 12 1 0 4.157366 1.085842 1.337989 13 1 0 4.053067 -0.573659 1.461748 14 17 0 1.158759 -2.483576 -0.794281 15 1 0 1.299329 -0.109828 -0.704155 16 1 0 0.326848 1.893099 -0.370341 17 1 0 0.644868 1.647712 2.345638 18 1 0 1.719292 -0.559750 1.857405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337109 0.000000 3 C 3.889391 3.217869 0.000000 4 C 4.142903 3.804223 1.338212 0.000000 5 C 2.488548 2.987495 3.864755 3.328786 0.000000 6 C 1.465664 2.477192 4.166606 3.935431 1.335829 7 H 1.095506 2.119243 4.702600 5.031117 3.410002 8 H 4.972227 4.591432 2.139943 1.075391 3.728245 9 H 3.478284 4.067961 4.594082 3.789991 1.080956 10 H 2.158202 3.395415 5.081872 4.763394 2.114928 11 N 4.732384 3.733443 1.418560 2.427261 4.785763 12 H 5.523365 4.566473 2.067707 2.623605 5.188518 13 H 5.177326 4.103732 2.062619 3.250960 5.604799 14 Cl 2.665740 1.730735 4.010907 4.979119 4.714659 15 H 2.171873 1.089218 2.705095 3.249808 2.831259 16 H 2.805857 2.791427 3.252640 2.794445 1.082182 17 H 3.879653 3.901130 2.121831 1.078181 2.920645 18 H 3.371063 2.769512 1.098529 2.136776 3.988653 6 7 8 9 10 6 C 0.000000 7 H 2.168909 0.000000 8 H 4.601431 5.931086 0.000000 9 H 2.126996 4.294930 3.984764 0.000000 10 H 1.094746 2.375571 5.433905 2.481893 0.000000 11 N 5.172542 5.571802 2.747252 5.545162 6.181137 12 H 5.782300 6.429667 2.534459 5.812336 6.796754 13 H 5.824226 5.887648 3.659585 6.425467 6.804895 14 Cl 4.063784 2.823346 5.815596 5.793801 4.817581 15 H 2.832194 3.129573 3.864810 3.867734 3.892477 16 H 2.139928 3.868878 3.060463 1.802477 3.103656 17 H 3.431388 4.677000 1.795579 3.248190 4.080377 18 H 3.925168 3.997393 3.116908 4.830321 4.755431 11 12 13 14 15 11 N 0.000000 12 H 1.010743 0.000000 13 H 1.010189 1.667374 0.000000 14 Cl 4.180644 5.126301 4.136963 0.000000 15 H 2.999134 3.710573 3.534026 2.379613 0.000000 16 H 3.952887 4.271174 4.829715 4.475163 2.251415 17 H 3.411591 3.697120 4.163120 5.214472 3.580294 18 H 2.119534 2.986967 2.367117 3.323664 2.634461 16 17 18 16 H 0.000000 17 H 2.745522 0.000000 18 H 3.594193 2.503128 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 -1.603878 -0.882825 -0.301814 2 6 0 -1.088051 0.196796 0.295014 3 6 0 2.014477 0.531115 -0.490623 4 6 0 2.532401 -0.702167 -0.450843 5 6 0 -0.013812 -2.574852 0.593509 6 6 0 -1.076581 -2.241192 -0.143806 7 1 0 -2.471431 -0.797697 -0.965317 8 1 0 3.342594 -1.002961 0.189137 9 1 0 0.350427 -3.589333 0.674898 10 1 0 -1.630597 -3.003672 -0.700725 11 7 0 2.384764 1.562393 0.410302 12 1 0 3.268200 1.433226 0.884073 13 1 0 2.298326 2.501653 0.048642 14 17 0 -1.771374 1.760035 0.003813 15 1 0 -0.237788 0.221586 0.975334 16 1 0 0.574586 -1.869509 1.165695 17 1 0 2.150146 -1.510098 -1.053838 18 1 0 1.188208 0.798215 -1.163455 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4053198 1.1499710 0.6689149 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 213.4990117220 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\1st optimise to minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997992 0.001456 -0.003108 -0.063250 Ang= 7.26 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) = 0.488957791839E-01 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 1.0018 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 0.000932182 -0.000102971 -0.000052205 2 6 -0.001040226 -0.000176749 0.000071855 3 6 -0.000325962 -0.001054467 -0.000443102 4 6 -0.001081794 0.001084445 -0.000089190 5 6 -0.000588415 -0.000141408 -0.000362023 6 6 0.000290314 0.000315001 -0.000041659 7 1 0.000077079 -0.000012434 0.000047219 8 1 0.000128226 0.000288992 0.000155741 9 1 -0.000106026 -0.000040741 -0.000142453 10 1 -0.000004792 0.000036610 -0.000080906 11 7 0.000614521 -0.000259418 -0.000029464 12 1 0.000198719 0.000120620 -0.000060020 13 1 0.000159167 -0.000140650 -0.000102857 14 17 -0.000073211 -0.000010275 -0.000128342 15 1 0.000132079 0.000121865 -0.000133145 16 1 0.000214402 -0.000101754 0.000312869 17 1 0.000336885 0.000102847 0.000752382 18 1 0.000136852 -0.000029514 0.000325298 ------------------------------------------------------------------- Cartesian Forces: Max 0.001084445 RMS 0.000390312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001662883 RMS 0.000232891 Search for a local minimum. Step number 22 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 21 22 DE= -1.42D-04 DEPred=-1.72D-04 R= 8.23D-01 TightC=F SS= 1.41D+00 RLast= 6.31D-01 DXNew= 5.0454D+00 1.8925D+00 Trust test= 8.23D-01 RLast= 6.31D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 0 0 ITU= 1 0 Eigenvalues --- 0.00104 0.00357 0.00616 0.01051 0.01140 Eigenvalues --- 0.02154 0.02178 0.02344 0.02701 0.02878 Eigenvalues --- 0.03387 0.03498 0.03871 0.03973 0.05352 Eigenvalues --- 0.05628 0.06283 0.08309 0.08456 0.09531 Eigenvalues --- 0.10222 0.11068 0.11456 0.12305 0.13338 Eigenvalues --- 0.14318 0.15903 0.16087 0.16341 0.16602 Eigenvalues --- 0.17277 0.20486 0.28641 0.32231 0.33225 Eigenvalues --- 0.33717 0.33764 0.35092 0.35815 0.36523 Eigenvalues --- 0.37249 0.44849 0.46370 0.47656 0.48356 Eigenvalues --- 0.49513 0.63215 0.77656 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.17569945D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.61497 -2.42001 2.86981 0.62924 -0.69400 Iteration 1 RMS(Cart)= 0.00972805 RMS(Int)= 0.00019381 Iteration 2 RMS(Cart)= 0.00002254 RMS(Int)= 0.00019323 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52677 -0.00091 -0.00091 -0.00082 -0.00166 2.52511 R2 2.76970 0.00015 0.00029 -0.00016 0.00000 2.76970 R3 2.07021 -0.00004 0.00007 -0.00004 0.00003 2.07024 R4 3.27061 0.00000 0.00058 -0.00082 -0.00024 3.27038 R5 2.05832 0.00018 -0.00085 0.00062 -0.00008 2.05825 R6 5.23362 0.00016 0.04748 -0.00182 0.04564 5.27926 R7 2.52885 0.00166 0.00045 0.00198 0.00256 2.53142 R8 2.68069 0.00099 0.00055 0.00051 0.00106 2.68175 R9 5.11189 0.00006 0.04445 -0.00482 0.03981 5.15170 R10 2.07592 0.00003 0.00036 -0.00030 0.00003 2.07595 R11 2.03219 0.00031 -0.00004 0.00002 -0.00002 2.03218 R12 5.28074 -0.00017 0.04732 -0.00455 0.04266 5.32339 R13 2.03747 -0.00001 0.00023 -0.00026 0.00002 2.03749 R14 2.52435 -0.00036 -0.00001 -0.00078 -0.00101 2.52335 R15 2.04271 -0.00001 0.00017 -0.00025 -0.00009 2.04262 R16 2.04503 0.00007 0.00002 0.00002 -0.00011 2.04492 R17 5.51922 0.00048 0.04047 0.00384 0.04434 5.56356 R18 2.06877 -0.00001 -0.00008 0.00023 0.00015 2.06892 R19 1.91003 0.00021 0.00003 0.00013 0.00015 1.91018 R20 1.90898 0.00017 0.00018 -0.00013 0.00006 1.90904 A1 2.16688 0.00022 0.00131 0.00063 0.00186 2.16874 A2 2.10959 -0.00017 -0.00089 -0.00023 -0.00108 2.10851 A3 2.00669 -0.00005 -0.00043 -0.00038 -0.00076 2.00593 A4 2.09656 -0.00004 -0.00074 0.00031 -0.00051 2.09605 A5 2.21219 -0.00003 0.00115 -0.00092 0.00032 2.21252 A6 1.83108 0.00001 0.00167 -0.00350 -0.00159 1.82948 A7 1.97440 0.00007 -0.00035 0.00060 0.00018 1.97458 A8 1.61056 0.00010 0.00130 0.00350 0.00475 1.61531 A9 1.24759 0.00000 -0.00313 0.00009 -0.00310 1.24449 A10 2.15326 0.00027 0.00058 0.00095 0.00168 2.15494 A11 1.77285 0.00001 -0.00329 0.00227 -0.00035 1.77249 A12 2.13340 -0.00014 -0.00061 -0.00033 -0.00099 2.13241 A13 1.52713 -0.00004 0.00300 -0.00073 0.00208 1.52920 A14 1.99167 -0.00012 -0.00002 -0.00028 -0.00052 1.99116 A15 1.30103 0.00005 -0.00166 0.00147 -0.00040 1.30062 A16 2.17372 0.00012 0.00125 0.00013 0.00116 2.17488 A17 1.70220 -0.00019 0.00185 -0.00216 0.00000 1.70219 A18 2.13738 -0.00010 -0.00057 -0.00036 -0.00103 2.13635 A19 1.63757 0.00007 0.00111 0.00170 0.00275 1.64032 A20 1.97179 -0.00002 -0.00056 0.00026 -0.00019 1.97160 A21 1.33060 0.00019 -0.00723 0.00197 -0.00522 1.32538 A22 2.14606 0.00001 -0.00094 -0.00007 -0.00082 2.14524 A23 2.16712 -0.00011 0.00041 -0.00038 -0.00006 2.16706 A24 1.75899 0.00003 0.00104 -0.00116 -0.00020 1.75879 A25 1.96999 0.00010 0.00062 0.00046 0.00088 1.97087 A26 1.70616 0.00008 0.00326 0.00390 0.00732 1.71349 A27 1.22150 -0.00010 -0.00419 -0.00188 -0.00601 1.21549 A28 2.18612 0.00019 0.00190 0.00047 0.00196 2.18808 A29 1.99171 -0.00006 -0.00066 -0.00045 -0.00091 1.99080 A30 2.10533 -0.00013 -0.00124 0.00000 -0.00104 2.10430 A31 2.01855 0.00013 -0.00037 0.00124 0.00083 2.01937 A32 2.01113 0.00017 0.00045 0.00084 0.00124 2.01237 A33 1.94059 -0.00013 -0.00007 0.00048 0.00034 1.94093 A34 1.89027 -0.00003 0.00393 0.00001 0.00359 1.89385 A35 1.92553 0.00012 0.00386 0.00226 0.00615 1.93168 A36 1.79304 -0.00021 0.00735 -0.00241 0.00480 1.79784 A37 1.81610 -0.00003 0.00176 -0.00132 0.00027 1.81637 D1 3.11530 0.00015 0.00174 0.00508 0.00678 3.12209 D2 -0.01684 0.00003 0.00167 0.00540 0.00719 -0.00965 D3 1.34101 0.00004 -0.00061 0.00294 0.00222 1.34323 D4 -0.01898 0.00008 0.00037 0.00268 0.00308 -0.01590 D5 3.13206 -0.00005 0.00030 0.00300 0.00348 3.13554 D6 -1.79327 -0.00004 -0.00198 0.00054 -0.00149 -1.79476 D7 -0.01624 -0.00011 0.00082 -0.00328 -0.00232 -0.01856 D8 3.13283 -0.00016 -0.00027 -0.00561 -0.00573 3.12710 D9 3.11843 -0.00004 0.00212 -0.00100 0.00119 3.11962 D10 -0.01569 -0.00009 0.00103 -0.00334 -0.00222 -0.01790 D11 1.54948 0.00002 0.00058 -0.00373 -0.00337 1.54611 D12 -1.58322 -0.00010 0.00049 -0.00342 -0.00299 -1.58621 D13 -0.11004 0.00000 0.00102 0.00042 0.00098 -0.10905 D14 -1.90190 0.00004 0.00033 -0.00118 -0.00106 -1.90296 D15 2.25145 0.00004 0.00016 -0.00195 -0.00179 2.24966 D16 0.26784 0.00001 0.00104 -0.00136 -0.00064 0.26721 D17 -0.11664 0.00002 -0.00059 0.00080 0.00028 -0.11636 D18 1.62772 0.00001 0.00279 0.00138 0.00399 1.63171 D19 2.99683 0.00012 -0.00456 0.00237 -0.00221 2.99462 D20 -1.76910 -0.00001 -0.00220 -0.00009 -0.00246 -1.77156 D21 -0.02473 -0.00002 0.00119 0.00049 0.00125 -0.02349 D22 1.34437 0.00009 -0.00616 0.00148 -0.00495 1.33942 D23 3.13694 -0.00007 0.00137 -0.00317 -0.00169 3.13525 D24 -1.40188 -0.00008 0.00476 -0.00258 0.00202 -1.39986 D25 -0.03278 0.00003 -0.00259 -0.00160 -0.00417 -0.03695 D26 0.34614 -0.00008 -0.00763 0.00123 -0.00647 0.33968 D27 2.65052 0.00005 -0.00788 0.00419 -0.00373 2.64679 D28 2.13030 -0.00006 -0.00894 0.00356 -0.00534 2.12496 D29 -1.84851 0.00006 -0.00919 0.00652 -0.00260 -1.85112 D30 -2.89920 0.00000 -0.00957 0.00489 -0.00469 -2.90389 D31 -0.59483 0.00013 -0.00982 0.00785 -0.00195 -0.59678 D32 -1.82810 0.00016 0.00192 -0.00056 0.00064 -1.82746 D33 2.29822 -0.00011 -0.00037 -0.00157 -0.00150 2.29672 D34 0.27585 0.00001 0.00131 -0.00125 -0.00034 0.27551 D35 1.53761 0.00007 -0.00334 0.00414 0.00071 1.53833 D36 -1.50155 -0.00003 -0.00131 0.00044 -0.00122 -1.50277 D37 -0.10503 -0.00001 0.00122 0.00043 0.00116 -0.10387 D38 1.93254 -0.00009 -0.00342 -0.00053 -0.00415 1.92839 D39 -2.15854 0.00001 -0.00228 -0.00042 -0.00238 -2.16092 D40 -0.19103 -0.00003 -0.00253 -0.00062 -0.00308 -0.19411 D41 -1.50718 0.00008 0.00234 0.00135 0.00351 -1.50367 D42 1.60926 0.00017 -0.00144 0.00276 0.00131 1.61057 D43 0.06769 0.00000 0.00038 0.00008 0.00045 0.06813 D44 -3.12893 -0.00012 -0.00245 -0.00400 -0.00643 -3.13536 D45 0.00474 -0.00008 -0.00131 -0.00152 -0.00282 0.00192 D46 0.00789 -0.00010 -0.00213 -0.00301 -0.00510 0.00279 D47 3.14155 -0.00006 -0.00098 -0.00053 -0.00149 3.14006 D48 -1.26681 0.00000 0.00206 0.00002 0.00229 -1.26452 D49 1.86686 0.00005 0.00321 0.00250 0.00590 1.87276 D50 -1.49170 0.00000 0.00213 0.00287 0.00497 -1.48673 D51 1.64555 0.00002 0.00242 0.00376 0.00618 1.65172 D52 0.07252 0.00001 0.00038 0.00026 0.00064 0.07315 D53 1.95861 -0.00013 -0.00233 -0.00030 -0.00282 1.95578 D54 -2.12904 -0.00008 -0.00151 0.00057 -0.00130 -2.13034 D55 -0.18153 0.00000 -0.00269 -0.00026 -0.00288 -0.18441 Item Value Threshold Converged? Maximum Force 0.001663 0.000450 NO RMS Force 0.000233 0.000300 YES Maximum Displacement 0.028442 0.001800 NO RMS Displacement 0.009738 0.001200 NO Predicted change in Energy=-2.691202D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.778328 -0.688959 -0.411633 2 6 0 0.525527 -0.881155 -0.631929 3 6 0 2.268546 0.395893 1.783562 4 6 0 1.690279 1.571445 2.063079 5 6 0 -0.750807 1.793480 -0.228462 6 6 0 -1.398491 0.625786 -0.224534 7 1 0 -1.468949 -1.537521 -0.355457 8 1 0 2.182958 2.525158 1.998694 9 1 0 -1.248382 2.741603 -0.080662 10 1 0 -2.481685 0.590434 -0.069342 11 7 0 3.571532 0.275630 1.234327 12 1 0 4.168033 1.084876 1.339559 13 1 0 4.063369 -0.574240 1.471733 14 17 0 1.148317 -2.486043 -0.809332 15 1 0 1.293563 -0.112917 -0.710927 16 1 0 0.316483 1.895894 -0.374750 17 1 0 0.655249 1.651459 2.354294 18 1 0 1.728219 -0.556792 1.868646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336228 0.000000 3 C 3.908865 3.240920 0.000000 4 C 4.162649 3.825566 1.339568 0.000000 5 C 2.489340 2.990900 3.888185 3.355497 0.000000 6 C 1.465661 2.477637 4.187178 3.958275 1.335297 7 H 1.095523 2.117826 4.720420 5.049327 3.409900 8 H 4.990936 4.611965 2.141816 1.075382 3.755337 9 H 3.478398 4.071244 4.620224 3.821077 1.080909 10 H 2.157646 3.394908 5.102528 4.786950 2.113901 11 N 4.749831 3.754891 1.419118 2.430036 4.808974 12 H 5.538921 4.584745 2.068789 2.626688 5.211122 13 H 5.196370 4.127459 2.063925 3.253491 5.627882 14 Cl 2.664514 1.730609 4.035291 5.000767 4.717881 15 H 2.171205 1.089178 2.726161 3.269490 2.836648 16 H 2.807390 2.796755 3.273967 2.817018 1.082127 17 H 3.896543 3.917714 2.122476 1.078192 2.944111 18 H 3.391153 2.793664 1.098545 2.137436 4.008392 6 7 8 9 10 6 C 0.000000 7 H 2.168410 0.000000 8 H 4.623542 5.948430 0.000000 9 H 2.126009 4.293607 4.018043 0.000000 10 H 1.094826 2.373960 5.456999 2.479656 0.000000 11 N 5.191533 5.587610 2.751867 5.571516 6.200008 12 H 5.800287 6.444036 2.539565 5.839463 6.815294 13 H 5.843740 5.905343 3.663318 6.451314 6.824157 14 Cl 4.063459 2.820599 5.836748 5.796845 4.815518 15 H 2.833622 3.128470 3.884908 3.873888 3.893435 16 H 2.139363 3.869945 3.084305 1.802919 3.102781 17 H 3.452565 4.693033 1.795466 3.277383 4.103674 18 H 3.944136 4.016261 3.118031 4.851739 4.774434 11 12 13 14 15 11 N 0.000000 12 H 1.010824 0.000000 13 H 1.010220 1.667660 0.000000 14 Cl 4.204207 5.146638 4.166027 0.000000 15 H 3.020616 3.728508 3.556494 2.379602 0.000000 16 H 3.976145 4.293138 4.852856 4.481315 2.258987 17 H 3.413494 3.700048 4.165085 5.231689 3.593890 18 H 2.119691 2.987925 2.368706 3.351099 2.653327 16 17 18 16 H 0.000000 17 H 2.760832 0.000000 18 H 3.611301 2.502697 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 -1.617232 -0.862580 -0.306506 2 6 0 -1.092119 0.209591 0.293672 3 6 0 2.038239 0.509656 -0.490154 4 6 0 2.540927 -0.731312 -0.448375 5 6 0 -0.057418 -2.580394 0.595109 6 6 0 -1.110765 -2.228594 -0.146320 7 1 0 -2.480908 -0.765528 -0.973450 8 1 0 3.345297 -1.043225 0.193611 9 1 0 0.285718 -3.601808 0.680744 10 1 0 -1.675912 -2.982507 -0.703875 11 7 0 2.417792 1.538527 0.410546 12 1 0 3.295332 1.397879 0.892114 13 1 0 2.347007 2.478396 0.046980 14 17 0 -1.759820 1.779847 0.004750 15 1 0 -0.242763 0.224538 0.975346 16 1 0 0.542388 -1.884889 1.167389 17 1 0 2.148058 -1.534436 -1.050989 18 1 0 1.218385 0.786284 -1.166997 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4016113 1.1378417 0.6640981 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 213.1696294805 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\1st optimise to minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.000201 0.000644 0.006141 Ang= -0.71 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) = 0.488711600046E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 1.0018 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 -0.000116707 0.000034225 0.000049986 2 6 0.000062504 -0.000087683 0.000073133 3 6 -0.000473241 0.000260238 -0.000214436 4 6 -0.000300194 -0.000446776 -0.000747099 5 6 -0.000128808 0.000237340 -0.000385833 6 6 -0.000158716 -0.000204150 -0.000100054 7 1 -0.000056039 -0.000055060 0.000060589 8 1 0.000187177 0.000115579 0.000127764 9 1 -0.000031463 0.000049703 -0.000015192 10 1 -0.000065834 -0.000002326 -0.000049643 11 7 -0.000038223 0.000041578 0.000108307 12 1 0.000070472 0.000054447 0.000032703 13 1 0.000014023 -0.000075302 -0.000039042 14 17 0.000068651 -0.000135968 -0.000092058 15 1 0.000160918 0.000131475 -0.000130537 16 1 0.000234532 -0.000056170 0.000317775 17 1 0.000411582 0.000072719 0.000791039 18 1 0.000159367 0.000066133 0.000212599 ------------------------------------------------------------------- Cartesian Forces: Max 0.000791039 RMS 0.000226129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000412588 RMS 0.000095508 Search for a local minimum. Step number 23 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 21 22 23 DE= -2.46D-05 DEPred=-2.69D-05 R= 9.15D-01 TightC=F SS= 1.41D+00 RLast= 9.15D-02 DXNew= 5.0454D+00 2.7443D-01 Trust test= 9.15D-01 RLast= 9.15D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 0 ITU= 0 1 0 Eigenvalues --- 0.00124 0.00364 0.00701 0.01000 0.01122 Eigenvalues --- 0.02152 0.02178 0.02322 0.02612 0.02871 Eigenvalues --- 0.03379 0.03468 0.03815 0.03870 0.05299 Eigenvalues --- 0.05580 0.06214 0.07539 0.08330 0.09571 Eigenvalues --- 0.10326 0.11098 0.11433 0.12306 0.13336 Eigenvalues --- 0.14296 0.15908 0.16089 0.16347 0.16613 Eigenvalues --- 0.17317 0.20493 0.28616 0.32231 0.33179 Eigenvalues --- 0.33716 0.33761 0.34984 0.35803 0.36491 Eigenvalues --- 0.37239 0.44844 0.46480 0.47678 0.48724 Eigenvalues --- 0.59612 0.63395 0.77747 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-3.09137050D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.09051 -0.16338 -0.26527 0.37693 -0.03879 Iteration 1 RMS(Cart)= 0.01024885 RMS(Int)= 0.00003577 Iteration 2 RMS(Cart)= 0.00002724 RMS(Int)= 0.00003174 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52511 0.00024 -0.00012 0.00024 0.00011 2.52522 R2 2.76970 0.00008 0.00008 0.00012 0.00023 2.76992 R3 2.07024 0.00008 -0.00004 0.00025 0.00022 2.07045 R4 3.27038 0.00016 -0.00027 0.00037 0.00010 3.27047 R5 2.05825 0.00017 -0.00024 0.00055 0.00028 2.05853 R6 5.27926 0.00005 0.04864 -0.00177 0.04687 5.32613 R7 2.53142 -0.00036 0.00017 -0.00027 -0.00014 2.53128 R8 2.68175 0.00000 0.00008 -0.00001 0.00007 2.68182 R9 5.15170 0.00000 0.04504 -0.00357 0.04145 5.19315 R10 2.07595 -0.00009 -0.00002 -0.00047 -0.00049 2.07546 R11 2.03218 0.00018 -0.00008 0.00045 0.00037 2.03255 R12 5.32339 -0.00020 0.04648 -0.00427 0.04222 5.36562 R13 2.03749 -0.00007 -0.00002 -0.00043 -0.00047 2.03702 R14 2.52335 0.00033 0.00005 0.00035 0.00044 2.52379 R15 2.04262 0.00006 -0.00002 0.00008 0.00006 2.04268 R16 2.04492 0.00009 -0.00005 0.00036 0.00034 2.04526 R17 5.56356 0.00041 0.04181 0.00568 0.04747 5.61104 R18 2.06892 0.00006 -0.00004 0.00025 0.00020 2.06913 R19 1.91018 0.00009 -0.00024 0.00015 -0.00009 1.91009 R20 1.90904 0.00006 -0.00021 0.00006 -0.00014 1.90889 A1 2.16874 -0.00004 0.00038 0.00052 0.00091 2.16966 A2 2.10851 0.00004 -0.00033 -0.00013 -0.00047 2.10804 A3 2.00593 0.00000 -0.00004 -0.00039 -0.00044 2.00549 A4 2.09605 0.00005 0.00000 0.00029 0.00032 2.09637 A5 2.21252 -0.00003 -0.00036 -0.00016 -0.00056 2.21195 A6 1.82948 0.00001 0.00129 -0.00176 -0.00051 1.82897 A7 1.97458 -0.00002 0.00036 -0.00013 0.00024 1.97482 A8 1.61531 0.00005 0.00083 0.00237 0.00321 1.61853 A9 1.24449 0.00001 -0.00265 0.00032 -0.00231 1.24218 A10 2.15494 -0.00006 -0.00008 0.00010 0.00001 2.15495 A11 1.77249 0.00010 -0.00406 0.00240 -0.00174 1.77075 A12 2.13241 0.00009 -0.00042 0.00049 0.00007 2.13249 A13 1.52920 -0.00005 0.00576 -0.00086 0.00493 1.53413 A14 1.99116 -0.00002 0.00056 -0.00029 0.00026 1.99141 A15 1.30062 0.00004 -0.00094 0.00117 0.00026 1.30088 A16 2.17488 -0.00009 0.00010 -0.00050 -0.00036 2.17452 A17 1.70219 -0.00005 0.00177 -0.00119 0.00055 1.70274 A18 2.13635 0.00009 -0.00037 0.00059 0.00020 2.13655 A19 1.64032 0.00006 0.00311 0.00167 0.00482 1.64515 A20 1.97160 0.00001 0.00027 -0.00002 0.00022 1.97182 A21 1.32538 0.00017 -0.00596 0.00250 -0.00347 1.32190 A22 2.14524 0.00002 -0.00024 -0.00014 -0.00040 2.14484 A23 2.16706 -0.00002 -0.00012 0.00002 -0.00011 2.16696 A24 1.75879 0.00006 0.00158 0.00059 0.00221 1.76099 A25 1.97087 0.00000 0.00036 0.00012 0.00051 1.97138 A26 1.71349 0.00002 0.00193 0.00213 0.00403 1.71751 A27 1.21549 -0.00012 -0.00385 -0.00209 -0.00594 1.20955 A28 2.18808 -0.00006 0.00055 0.00055 0.00116 2.18925 A29 1.99080 0.00002 -0.00014 -0.00033 -0.00051 1.99029 A30 2.10430 0.00003 -0.00040 -0.00021 -0.00065 2.10365 A31 2.01937 0.00001 0.00013 0.00035 0.00048 2.01985 A32 2.01237 0.00001 0.00042 0.00032 0.00074 2.01311 A33 1.94093 -0.00001 0.00046 0.00028 0.00073 1.94166 A34 1.89385 -0.00006 0.00321 -0.00043 0.00279 1.89664 A35 1.93168 0.00012 0.00364 0.00231 0.00597 1.93765 A36 1.79784 -0.00018 0.00604 -0.00305 0.00298 1.80082 A37 1.81637 0.00000 0.00108 -0.00105 0.00002 1.81639 D1 3.12209 0.00006 0.00208 0.00314 0.00524 3.12732 D2 -0.00965 -0.00003 0.00269 0.00214 0.00483 -0.00482 D3 1.34323 -0.00002 0.00022 0.00127 0.00152 1.34474 D4 -0.01590 0.00004 0.00088 0.00212 0.00300 -0.01290 D5 3.13554 -0.00004 0.00148 0.00112 0.00259 3.13814 D6 -1.79476 -0.00003 -0.00098 0.00026 -0.00072 -1.79548 D7 -0.01856 -0.00009 0.00039 -0.00270 -0.00231 -0.02087 D8 3.12710 -0.00007 -0.00059 -0.00375 -0.00437 3.12273 D9 3.11962 -0.00008 0.00154 -0.00174 -0.00020 3.11943 D10 -0.01790 -0.00006 0.00055 -0.00280 -0.00225 -0.02015 D11 1.54611 0.00002 0.00158 -0.00197 -0.00033 1.54578 D12 -1.58621 -0.00006 0.00215 -0.00291 -0.00071 -1.58693 D13 -0.10905 0.00000 0.00173 0.00001 0.00183 -0.10722 D14 -1.90296 0.00004 -0.00147 -0.00046 -0.00192 -1.90488 D15 2.24966 -0.00002 -0.00205 -0.00120 -0.00324 2.24641 D16 0.26721 0.00002 -0.00244 -0.00020 -0.00260 0.26460 D17 -0.11636 0.00000 0.00049 0.00042 0.00093 -0.11544 D18 1.63171 0.00001 0.00569 0.00151 0.00723 1.63894 D19 2.99462 0.00018 -0.00028 0.00373 0.00345 2.99808 D20 -1.77156 0.00001 -0.00377 -0.00018 -0.00394 -1.77550 D21 -0.02349 0.00002 0.00143 0.00091 0.00236 -0.02113 D22 1.33942 0.00019 -0.00454 0.00313 -0.00141 1.33801 D23 3.13525 -0.00011 -0.00018 -0.00304 -0.00320 3.13205 D24 -1.39986 -0.00010 0.00502 -0.00196 0.00310 -1.39676 D25 -0.03695 0.00008 -0.00096 0.00026 -0.00067 -0.03762 D26 0.33968 -0.00004 -0.00247 -0.00095 -0.00339 0.33629 D27 2.64679 -0.00003 -0.00117 0.00020 -0.00094 2.64585 D28 2.12496 0.00004 -0.00350 0.00137 -0.00219 2.12277 D29 -1.85112 0.00005 -0.00220 0.00252 0.00026 -1.85086 D30 -2.90389 0.00006 -0.00190 0.00230 0.00043 -2.90346 D31 -0.59678 0.00008 -0.00060 0.00345 0.00288 -0.59390 D32 -1.82746 -0.00007 -0.00278 -0.00024 -0.00288 -1.83034 D33 2.29672 0.00000 -0.00347 -0.00036 -0.00381 2.29291 D34 0.27551 0.00001 -0.00235 -0.00013 -0.00243 0.27308 D35 1.53833 0.00011 -0.00359 0.00349 -0.00007 1.53826 D36 -1.50277 0.00002 -0.00417 0.00030 -0.00383 -1.50659 D37 -0.10387 -0.00001 0.00179 0.00000 0.00189 -0.10198 D38 1.92839 0.00006 -0.00270 -0.00179 -0.00448 1.92391 D39 -2.16092 -0.00003 -0.00149 -0.00216 -0.00371 -2.16463 D40 -0.19411 -0.00004 -0.00190 -0.00265 -0.00456 -0.19867 D41 -1.50367 -0.00002 0.00169 0.00076 0.00248 -1.50118 D42 1.61057 0.00014 0.00100 0.00370 0.00473 1.61530 D43 0.06813 0.00000 0.00014 0.00076 0.00089 0.06903 D44 -3.13536 -0.00001 -0.00168 -0.00185 -0.00354 -3.13890 D45 0.00192 -0.00003 -0.00063 -0.00073 -0.00136 0.00056 D46 0.00279 -0.00003 -0.00180 -0.00094 -0.00275 0.00003 D47 3.14006 -0.00005 -0.00076 0.00019 -0.00057 3.13949 D48 -1.26452 0.00007 0.00183 0.00120 0.00299 -1.26152 D49 1.87276 0.00005 0.00288 0.00232 0.00517 1.87794 D50 -1.48673 0.00001 0.00069 0.00169 0.00237 -1.48436 D51 1.65172 -0.00001 0.00057 0.00252 0.00309 1.65481 D52 0.07315 0.00001 0.00013 0.00100 0.00115 0.07430 D53 1.95578 -0.00005 -0.00269 -0.00229 -0.00492 1.95086 D54 -2.13034 -0.00001 -0.00177 -0.00153 -0.00327 -2.13361 D55 -0.18441 -0.00001 -0.00203 -0.00214 -0.00417 -0.18858 Item Value Threshold Converged? Maximum Force 0.000413 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.027754 0.001800 NO RMS Displacement 0.010265 0.001200 NO Predicted change in Energy=-7.392401D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.785445 -0.691009 -0.415985 2 6 0 0.517867 -0.882906 -0.640077 3 6 0 2.278635 0.398427 1.791609 4 6 0 1.702599 1.575142 2.070482 5 6 0 -0.762014 1.792709 -0.235204 6 6 0 -1.407047 0.623289 -0.229583 7 1 0 -1.475380 -1.540146 -0.357881 8 1 0 2.197645 2.527843 2.006027 9 1 0 -1.262536 2.739851 -0.090873 10 1 0 -2.490418 0.586376 -0.075226 11 7 0 3.582155 0.275361 1.244166 12 1 0 4.179595 1.084106 1.347428 13 1 0 4.072661 -0.574954 1.482404 14 17 0 1.140318 -2.487271 -0.823798 15 1 0 1.285535 -0.114080 -0.718991 16 1 0 0.305421 1.897231 -0.380259 17 1 0 0.668422 1.657270 2.363227 18 1 0 1.737420 -0.553208 1.879397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336287 0.000000 3 C 3.930513 3.264233 0.000000 4 C 4.184294 3.846130 1.339495 0.000000 5 C 2.490399 2.993482 3.911208 3.381988 0.000000 6 C 1.465781 2.478391 4.209517 3.983242 1.335531 7 H 1.095637 2.117695 4.740359 5.069667 3.410552 8 H 5.012582 4.632142 2.141717 1.075577 3.784590 9 H 3.479097 4.073798 4.643910 3.849679 1.080940 10 H 2.157490 3.395235 5.124867 4.812807 2.113815 11 N 4.771363 3.779129 1.419156 2.430013 4.833497 12 H 5.559882 4.607339 2.069082 2.626678 5.237017 13 H 5.217140 4.151665 2.064366 3.253605 5.650672 14 Cl 2.664851 1.730661 4.057508 5.019583 4.720545 15 H 2.171086 1.089328 2.748094 3.287640 2.839428 16 H 2.808959 2.800322 3.294996 2.839363 1.082305 17 H 3.918184 3.936368 2.122315 1.077945 2.969232 18 H 3.413593 2.818467 1.098285 2.137194 4.027659 6 7 8 9 10 6 C 0.000000 7 H 2.168313 0.000000 8 H 4.649633 5.968896 0.000000 9 H 2.126020 4.293597 4.051517 0.000000 10 H 1.094934 2.373245 5.484418 2.478991 0.000000 11 N 5.213936 5.607253 2.751541 5.597060 6.222031 12 H 5.823220 6.463245 2.538948 5.867453 6.838184 13 H 5.864630 5.924442 3.662952 6.475143 6.844626 14 Cl 4.064203 2.820639 5.854676 5.799457 4.815591 15 H 2.834296 3.128373 3.903515 3.877129 3.893956 16 H 2.139668 3.871346 3.110072 1.803398 3.102918 17 H 3.478413 4.714212 1.795553 3.305025 4.131723 18 H 3.964797 4.037518 3.117807 4.870928 4.795187 11 12 13 14 15 11 N 0.000000 12 H 1.010776 0.000000 13 H 1.010143 1.667973 0.000000 14 Cl 4.227432 5.167801 4.192155 0.000000 15 H 3.046328 3.752509 3.581427 2.379939 0.000000 16 H 4.000776 4.319178 4.875788 4.485269 2.262904 17 H 3.413475 3.699824 4.165035 5.249480 3.608127 18 H 2.119692 2.987978 2.368845 3.377039 2.673697 16 17 18 16 H 0.000000 17 H 2.777781 0.000000 18 H 3.627853 2.502610 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 -1.635385 -0.838572 -0.311251 2 6 0 -1.096326 0.224757 0.292411 3 6 0 2.062488 0.481636 -0.489333 4 6 0 2.546193 -0.766641 -0.443731 5 6 0 -0.109147 -2.584923 0.595913 6 6 0 -1.153351 -2.213307 -0.149194 7 1 0 -2.494688 -0.726950 -0.981742 8 1 0 3.344687 -1.088919 0.200792 9 1 0 0.212642 -3.613063 0.684298 10 1 0 -1.731071 -2.957195 -0.707540 11 7 0 2.456691 1.507051 0.409072 12 1 0 3.329881 1.353390 0.894453 13 1 0 2.401631 2.447050 0.043339 14 17 0 -1.740929 1.805193 0.006237 15 1 0 -0.248187 0.225514 0.976002 16 1 0 0.502750 -1.900417 1.168991 17 1 0 2.144060 -1.564552 -1.046718 18 1 0 1.250408 0.769794 -1.170303 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3975866 1.1260396 0.6591833 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 212.8363930849 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\1st optimise to minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.000189 0.000576 0.007668 Ang= -0.88 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) = 0.488614154197E-01 A.U. after 10 cycles NFock= 9 Conv=0.64D-08 -V/T= 1.0018 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 -0.000076025 0.000049572 0.000011240 2 6 0.000087725 0.000111710 0.000168963 3 6 -0.000206291 0.000176242 -0.000091754 4 6 -0.000207650 -0.000303238 -0.000702111 5 6 -0.000095829 -0.000142943 -0.000398915 6 6 -0.000021060 -0.000009708 -0.000134048 7 1 -0.000042767 -0.000022354 0.000041501 8 1 0.000103144 0.000056394 0.000064653 9 1 0.000019951 0.000030561 0.000044725 10 1 -0.000032215 -0.000007725 -0.000032748 11 7 -0.000187488 0.000056425 -0.000018500 12 1 0.000053447 0.000034175 0.000059781 13 1 -0.000013059 -0.000052689 -0.000008896 14 17 0.000027555 -0.000041489 -0.000020332 15 1 0.000111188 0.000033442 -0.000095645 16 1 0.000110387 -0.000066666 0.000356846 17 1 0.000294273 0.000102140 0.000709388 18 1 0.000074715 -0.000003849 0.000045853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000709388 RMS 0.000184025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000348328 RMS 0.000077331 Search for a local minimum. Step number 24 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 DE= -9.74D-06 DEPred=-7.39D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 9.31D-02 DXNew= 5.0454D+00 2.7921D-01 Trust test= 1.32D+00 RLast= 9.31D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 ITU= 0 0 1 0 Eigenvalues --- 0.00141 0.00366 0.00581 0.00937 0.01111 Eigenvalues --- 0.02079 0.02154 0.02236 0.02556 0.02861 Eigenvalues --- 0.03332 0.03358 0.03639 0.03861 0.05159 Eigenvalues --- 0.05458 0.06089 0.06750 0.08339 0.09585 Eigenvalues --- 0.10251 0.11294 0.11469 0.12323 0.13386 Eigenvalues --- 0.14282 0.15908 0.16092 0.16366 0.16654 Eigenvalues --- 0.17329 0.20498 0.28566 0.32242 0.33145 Eigenvalues --- 0.33702 0.33756 0.35041 0.35797 0.36453 Eigenvalues --- 0.37233 0.44780 0.46555 0.47674 0.48815 Eigenvalues --- 0.61269 0.63688 0.78269 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-2.57314208D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.90535 -0.70496 0.02782 0.13897 -0.36719 Iteration 1 RMS(Cart)= 0.01101343 RMS(Int)= 0.00005730 Iteration 2 RMS(Cart)= 0.00002819 RMS(Int)= 0.00005118 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52522 0.00009 0.00007 -0.00039 -0.00033 2.52489 R2 2.76992 -0.00009 0.00004 -0.00020 -0.00022 2.76971 R3 2.07045 0.00005 0.00020 0.00005 0.00025 2.07071 R4 3.27047 0.00005 0.00005 -0.00008 -0.00003 3.27045 R5 2.05853 0.00002 0.00054 0.00007 0.00064 2.05918 R6 5.32613 -0.00004 -0.03894 -0.00349 -0.04241 5.28372 R7 2.53128 -0.00030 0.00015 0.00037 0.00057 2.53185 R8 2.68182 -0.00015 0.00012 -0.00003 0.00009 2.68191 R9 5.19315 -0.00007 -0.04056 -0.00365 -0.04419 5.14896 R10 2.07546 -0.00005 -0.00031 -0.00019 -0.00051 2.07495 R11 2.03255 0.00009 0.00010 0.00042 0.00052 2.03306 R12 5.36562 -0.00024 -0.04035 -0.00591 -0.04629 5.31933 R13 2.03702 -0.00001 -0.00019 -0.00027 -0.00043 2.03659 R14 2.52379 -0.00002 0.00011 -0.00025 -0.00020 2.52358 R15 2.04268 0.00002 -0.00003 0.00000 -0.00003 2.04265 R16 2.04526 -0.00004 0.00021 0.00012 0.00029 2.04555 R17 5.61104 0.00035 -0.02341 0.00605 -0.01735 5.59369 R18 2.06913 0.00003 0.00025 0.00000 0.00025 2.06937 R19 1.91009 0.00007 0.00001 0.00001 0.00001 1.91010 R20 1.90889 0.00004 -0.00006 -0.00002 -0.00008 1.90882 A1 2.16966 -0.00007 0.00114 -0.00033 0.00073 2.17038 A2 2.10804 0.00006 -0.00049 0.00018 -0.00027 2.10777 A3 2.00549 0.00001 -0.00064 0.00015 -0.00046 2.00503 A4 2.09637 0.00000 0.00009 0.00004 0.00012 2.09650 A5 2.21195 0.00003 -0.00026 -0.00008 -0.00032 2.21164 A6 1.82897 0.00005 -0.00642 -0.00061 -0.00699 1.82199 A7 1.97482 -0.00003 0.00017 0.00004 0.00019 1.97502 A8 1.61853 -0.00002 0.00495 0.00025 0.00518 1.62370 A9 1.24218 0.00003 0.00152 0.00090 0.00241 1.24459 A10 2.15495 -0.00004 0.00035 -0.00020 0.00019 2.15514 A11 1.77075 0.00006 0.00838 0.00140 0.00992 1.78067 A12 2.13249 0.00007 -0.00034 0.00050 0.00008 2.13257 A13 1.53413 -0.00008 -0.00852 -0.00164 -0.01020 1.52394 A14 1.99141 -0.00003 0.00024 -0.00022 0.00005 1.99146 A15 1.30088 0.00004 0.00219 0.00098 0.00317 1.30405 A16 2.17452 -0.00006 0.00005 -0.00057 -0.00059 2.17393 A17 1.70274 -0.00009 -0.00449 -0.00161 -0.00606 1.69668 A18 2.13655 0.00007 -0.00065 0.00096 0.00035 2.13690 A19 1.64515 0.00005 -0.00146 0.00160 0.00007 1.64522 A20 1.97182 -0.00001 0.00061 -0.00031 0.00031 1.97213 A21 1.32190 0.00016 0.00668 0.00337 0.01006 1.33197 A22 2.14484 0.00000 -0.00041 0.00006 -0.00032 2.14453 A23 2.16696 0.00004 -0.00032 0.00000 -0.00036 2.16660 A24 1.76099 0.00012 -0.00363 0.00239 -0.00130 1.75969 A25 1.97138 -0.00004 0.00073 -0.00005 0.00067 1.97206 A26 1.71751 -0.00005 0.00588 -0.00049 0.00543 1.72294 A27 1.20955 -0.00011 -0.00105 -0.00213 -0.00318 1.20637 A28 2.18925 -0.00008 0.00105 -0.00021 0.00069 2.18994 A29 1.99029 0.00003 -0.00058 0.00011 -0.00040 1.98989 A30 2.10365 0.00005 -0.00046 0.00010 -0.00029 2.10336 A31 2.01985 0.00000 0.00024 0.00032 0.00056 2.02041 A32 2.01311 -0.00003 0.00036 0.00017 0.00053 2.01364 A33 1.94166 0.00001 0.00024 0.00041 0.00066 1.94231 A34 1.89664 -0.00004 -0.00181 -0.00081 -0.00265 1.89400 A35 1.93765 0.00014 0.00189 0.00253 0.00438 1.94203 A36 1.80082 -0.00020 -0.00754 -0.00409 -0.01161 1.78921 A37 1.81639 -0.00003 -0.00237 -0.00078 -0.00317 1.81322 D1 3.12732 0.00003 0.00562 0.00094 0.00653 3.13385 D2 -0.00482 -0.00004 0.00633 0.00032 0.00665 0.00182 D3 1.34474 0.00002 0.00372 0.00101 0.00470 1.34945 D4 -0.01290 0.00001 0.00269 0.00075 0.00343 -0.00947 D5 3.13814 -0.00006 0.00340 0.00013 0.00355 -3.14149 D6 -1.79548 0.00001 0.00079 0.00082 0.00161 -1.79387 D7 -0.02087 -0.00008 -0.00549 -0.00251 -0.00798 -0.02885 D8 3.12273 -0.00007 -0.00809 -0.00254 -0.01060 3.11214 D9 3.11943 -0.00006 -0.00271 -0.00233 -0.00505 3.11438 D10 -0.02015 -0.00005 -0.00532 -0.00236 -0.00767 -0.02782 D11 1.54578 0.00006 -0.00831 0.00045 -0.00793 1.53785 D12 -1.58693 -0.00001 -0.00763 -0.00013 -0.00782 -1.59475 D13 -0.10722 -0.00001 -0.00126 0.00056 -0.00083 -0.10805 D14 -1.90488 0.00000 0.00007 -0.00169 -0.00164 -1.90652 D15 2.24641 0.00000 -0.00031 -0.00168 -0.00197 2.24444 D16 0.26460 0.00003 0.00146 -0.00156 -0.00015 0.26446 D17 -0.11544 -0.00001 -0.00025 -0.00028 -0.00054 -0.11598 D18 1.63894 -0.00003 -0.00536 0.00039 -0.00499 1.63394 D19 2.99808 0.00011 -0.00022 0.00338 0.00316 3.00123 D20 -1.77550 0.00006 0.00436 0.00083 0.00517 -1.77033 D21 -0.02113 0.00004 -0.00075 0.00149 0.00072 -0.02041 D22 1.33801 0.00018 0.00439 0.00448 0.00887 1.34688 D23 3.13205 -0.00004 -0.00331 -0.00122 -0.00455 3.12749 D24 -1.39676 -0.00005 -0.00842 -0.00055 -0.00901 -1.40577 D25 -0.03762 0.00008 -0.00328 0.00243 -0.00086 -0.03848 D26 0.33629 0.00002 -0.00208 0.00052 -0.00162 0.33467 D27 2.64585 0.00000 -0.00105 0.00168 0.00058 2.64642 D28 2.12277 0.00004 0.00233 0.00109 0.00352 2.12629 D29 -1.85086 0.00002 0.00336 0.00225 0.00572 -1.84514 D30 -2.90346 0.00005 0.00073 0.00143 0.00210 -2.90136 D31 -0.59390 0.00003 0.00176 0.00259 0.00430 -0.58960 D32 -1.83034 -0.00004 0.00374 -0.00192 0.00157 -1.82877 D33 2.29291 0.00001 0.00422 -0.00148 0.00276 2.29567 D34 0.27308 0.00003 0.00162 -0.00161 -0.00004 0.27304 D35 1.53826 0.00008 0.01037 0.00268 0.01300 1.55126 D36 -1.50659 0.00005 0.00756 0.00182 0.00932 -1.49727 D37 -0.10198 -0.00001 -0.00122 0.00051 -0.00085 -0.10283 D38 1.92391 0.00005 0.00048 -0.00134 -0.00093 1.92299 D39 -2.16463 -0.00002 -0.00083 -0.00188 -0.00263 -2.16726 D40 -0.19867 -0.00004 0.00011 -0.00268 -0.00257 -0.20124 D41 -1.50118 0.00003 0.00111 0.00078 0.00184 -1.49935 D42 1.61530 0.00013 0.00113 0.00403 0.00513 1.62043 D43 0.06903 0.00000 0.00010 0.00072 0.00080 0.06983 D44 -3.13890 0.00000 -0.00498 0.00005 -0.00490 3.13939 D45 0.00056 -0.00002 -0.00221 0.00008 -0.00212 -0.00156 D46 0.00003 -0.00003 -0.00405 0.00020 -0.00384 -0.00380 D47 3.13949 -0.00004 -0.00129 0.00024 -0.00106 3.13843 D48 -1.26152 0.00003 -0.00044 0.00122 0.00084 -1.26068 D49 1.87794 0.00001 0.00232 0.00125 0.00362 1.88155 D50 -1.48436 -0.00005 0.00567 -0.00055 0.00513 -1.47923 D51 1.65481 -0.00007 0.00651 -0.00041 0.00610 1.66091 D52 0.07430 0.00002 0.00046 0.00102 0.00145 0.07575 D53 1.95086 -0.00002 0.00173 -0.00282 -0.00114 1.94971 D54 -2.13361 0.00001 0.00217 -0.00216 -0.00002 -2.13363 D55 -0.18858 -0.00002 0.00084 -0.00207 -0.00124 -0.18982 Item Value Threshold Converged? Maximum Force 0.000348 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.035776 0.001800 NO RMS Displacement 0.011010 0.001200 NO Predicted change in Energy=-3.497796D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.774672 -0.690176 -0.407164 2 6 0 0.528034 -0.883155 -0.632811 3 6 0 2.265212 0.398058 1.783403 4 6 0 1.692339 1.575085 2.068857 5 6 0 -0.752241 1.794014 -0.229393 6 6 0 -1.396799 0.624446 -0.225780 7 1 0 -1.464837 -1.539122 -0.346552 8 1 0 2.189817 2.526970 2.006536 9 1 0 -1.254782 2.741282 -0.093251 10 1 0 -2.481457 0.587806 -0.079693 11 7 0 3.566569 0.274271 1.230874 12 1 0 4.166020 1.081618 1.333489 13 1 0 4.056293 -0.578006 1.463472 14 17 0 1.148702 -2.487834 -0.819663 15 1 0 1.296503 -0.114588 -0.711161 16 1 0 0.316560 1.898160 -0.365548 17 1 0 0.660394 1.658176 2.368281 18 1 0 1.723777 -0.552976 1.872969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336114 0.000000 3 C 3.901760 3.239967 0.000000 4 C 4.165120 3.833740 1.339798 0.000000 5 C 2.490643 2.994843 3.886523 3.362418 0.000000 6 C 1.465665 2.478612 4.183108 3.963817 1.335423 7 H 1.095770 2.117492 4.711968 5.049777 3.410471 8 H 4.996416 4.621324 2.141901 1.075850 3.767268 9 H 3.479073 4.075059 4.626325 3.836698 1.080925 10 H 2.157218 3.395100 5.102744 4.797036 2.113654 11 N 4.739166 3.747753 1.419205 2.430447 4.805634 12 H 5.529879 4.578385 2.069480 2.627427 5.209549 13 H 5.181706 4.115353 2.064710 3.254315 5.622657 14 Cl 2.664788 1.730646 4.043627 5.014618 4.721888 15 H 2.171055 1.089669 2.724711 3.277221 2.841164 16 H 2.809271 2.802118 3.265814 2.814867 1.082460 17 H 3.908614 3.934772 2.122597 1.077715 2.960051 18 H 3.385273 2.796025 1.098017 2.137289 4.007363 6 7 8 9 10 6 C 0.000000 7 H 2.168005 0.000000 8 H 4.633211 5.952027 0.000000 9 H 2.125729 4.293034 4.039839 0.000000 10 H 1.095065 2.372457 5.471152 2.478381 0.000000 11 N 5.184543 5.575995 2.751682 5.575382 6.196330 12 H 5.795280 6.434079 2.539175 5.845953 6.813947 13 H 5.834010 5.889211 3.663267 6.453571 6.817818 14 Cl 4.064303 2.820368 5.849750 5.800695 4.815098 15 H 2.834721 3.128456 3.893805 3.879028 3.894238 16 H 2.139505 3.871518 3.087277 1.803917 3.102844 17 H 3.468399 4.702089 1.795773 3.301538 4.124256 18 H 3.940694 4.008244 3.117869 4.856951 4.774753 11 12 13 14 15 11 N 0.000000 12 H 1.010782 0.000000 13 H 1.010103 1.668319 0.000000 14 Cl 4.204760 5.145994 4.161037 0.000000 15 H 3.012625 3.720971 3.544040 2.380318 0.000000 16 H 3.968393 4.286235 4.843792 4.487274 2.265147 17 H 3.413904 3.700355 4.165491 5.252697 3.609749 18 H 2.119554 2.987890 2.368321 3.365212 2.655650 16 17 18 16 H 0.000000 17 H 2.765798 0.000000 18 H 3.605453 2.503060 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 -1.599992 -0.880934 -0.312231 2 6 0 -1.094014 0.198601 0.290919 3 6 0 2.032898 0.531299 -0.489542 4 6 0 2.559006 -0.700164 -0.447478 5 6 0 -0.024292 -2.581842 0.597377 6 6 0 -1.080460 -2.241250 -0.145497 7 1 0 -2.461254 -0.795533 -0.984278 8 1 0 3.369222 -0.995994 0.195551 9 1 0 0.322009 -3.601387 0.692260 10 1 0 -1.641635 -3.003240 -0.696515 11 7 0 2.392707 1.567554 0.410934 12 1 0 3.270337 1.442500 0.896533 13 1 0 2.304873 2.506140 0.048100 14 17 0 -1.788156 1.758102 0.005857 15 1 0 -0.245183 0.225618 0.973660 16 1 0 0.573152 -1.878073 1.162613 17 1 0 2.185842 -1.509183 -1.053868 18 1 0 1.213454 0.794282 -1.171446 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4025047 1.1351292 0.6635105 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 213.1304069169 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\1st optimise to minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999898 0.000308 -0.000213 -0.014269 Ang= 1.64 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) = 0.488463114784E-01 A.U. after 11 cycles NFock= 10 Conv=0.80D-08 -V/T= 1.0018 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 -0.000308635 -0.000064413 -0.000018905 2 6 0.000304764 0.000239881 0.000117154 3 6 -0.000063321 0.000575147 0.000341293 4 6 0.000264839 -0.000528418 -0.000628987 5 6 0.000004059 -0.000092754 -0.000493665 6 6 -0.000208104 -0.000070086 -0.000166660 7 1 -0.000026865 -0.000000528 0.000014259 8 1 -0.000009523 -0.000044463 -0.000026719 9 1 0.000072672 0.000047556 0.000145833 10 1 0.000005732 -0.000007274 -0.000010008 11 7 -0.000320978 0.000138143 -0.000159963 12 1 0.000018167 -0.000000071 0.000091251 13 1 -0.000029113 -0.000037970 0.000024966 14 17 0.000055708 -0.000053998 0.000064857 15 1 0.000025839 -0.000062809 -0.000251591 16 1 0.000053934 -0.000033208 0.000335308 17 1 0.000197108 0.000095603 0.000648978 18 1 -0.000036283 -0.000100339 -0.000027403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000648978 RMS 0.000221792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000715804 RMS 0.000110944 Search for a local minimum. Step number 25 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 21 22 23 24 25 DE= -1.51D-05 DEPred=-3.50D-06 R= 4.32D+00 TightC=F SS= 1.41D+00 RLast= 9.01D-02 DXNew= 5.0454D+00 2.7042D-01 Trust test= 4.32D+00 RLast= 9.01D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 ITU= 1 0 0 1 0 Eigenvalues --- 0.00136 0.00335 0.00372 0.00909 0.01117 Eigenvalues --- 0.01816 0.02153 0.02221 0.02619 0.02860 Eigenvalues --- 0.03120 0.03348 0.03575 0.03866 0.05224 Eigenvalues --- 0.05453 0.05924 0.06575 0.08445 0.09569 Eigenvalues --- 0.10205 0.11412 0.11785 0.12397 0.13513 Eigenvalues --- 0.14427 0.15910 0.16093 0.16373 0.16727 Eigenvalues --- 0.17349 0.20498 0.28627 0.32237 0.33143 Eigenvalues --- 0.33719 0.33763 0.35703 0.36059 0.36448 Eigenvalues --- 0.37252 0.44826 0.46576 0.47686 0.48917 Eigenvalues --- 0.63101 0.70282 0.81625 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-3.94275504D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.89552 0.10657 -1.13581 0.09185 0.04187 Iteration 1 RMS(Cart)= 0.00909035 RMS(Int)= 0.00004715 Iteration 2 RMS(Cart)= 0.00005352 RMS(Int)= 0.00002799 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002799 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52489 0.00029 -0.00006 -0.00001 -0.00010 2.52479 R2 2.76971 -0.00004 0.00006 -0.00027 -0.00022 2.76948 R3 2.07071 0.00002 0.00048 -0.00002 0.00045 2.07116 R4 3.27045 0.00006 0.00025 -0.00024 0.00000 3.27045 R5 2.05918 -0.00005 0.00083 -0.00026 0.00055 2.05972 R6 5.28372 0.00000 0.01642 -0.00053 0.01589 5.29961 R7 2.53185 -0.00072 0.00008 -0.00002 0.00007 2.53193 R8 2.68191 -0.00030 -0.00001 -0.00035 -0.00036 2.68155 R9 5.14896 0.00006 0.00967 -0.00097 0.00869 5.15765 R10 2.07495 0.00008 -0.00095 0.00008 -0.00086 2.07409 R11 2.03306 -0.00004 0.00087 -0.00005 0.00082 2.03388 R12 5.31933 -0.00018 0.00831 -0.00397 0.00438 5.32371 R13 2.03659 0.00008 -0.00091 -0.00007 -0.00098 2.03561 R14 2.52358 0.00014 0.00040 -0.00033 0.00008 2.52366 R15 2.04265 0.00003 0.00007 -0.00004 0.00003 2.04268 R16 2.04555 -0.00006 0.00063 -0.00026 0.00041 2.04596 R17 5.59369 0.00036 0.03724 0.01412 0.05133 5.64502 R18 2.06937 -0.00001 0.00044 0.00000 0.00044 2.06982 R19 1.91010 0.00002 0.00001 -0.00012 -0.00011 1.90999 R20 1.90882 0.00002 -0.00014 -0.00013 -0.00027 1.90855 A1 2.17038 -0.00014 0.00139 -0.00035 0.00100 2.17138 A2 2.10777 0.00010 -0.00056 0.00028 -0.00026 2.10751 A3 2.00503 0.00005 -0.00083 0.00007 -0.00075 2.00428 A4 2.09650 -0.00002 0.00048 -0.00025 0.00025 2.09675 A5 2.21164 0.00007 -0.00071 0.00011 -0.00062 2.21102 A6 1.82199 0.00007 -0.00549 -0.00149 -0.00700 1.81499 A7 1.97502 -0.00006 0.00023 0.00013 0.00036 1.97538 A8 1.62370 -0.00009 0.00706 0.00045 0.00752 1.63122 A9 1.24459 0.00004 -0.00037 0.00075 0.00037 1.24496 A10 2.15514 -0.00010 0.00015 -0.00024 -0.00009 2.15505 A11 1.78067 0.00009 0.00571 0.00311 0.00882 1.78948 A12 2.13257 0.00011 0.00037 -0.00019 0.00015 2.13272 A13 1.52394 -0.00012 -0.00258 -0.00511 -0.00771 1.51623 A14 1.99146 -0.00001 0.00009 0.00032 0.00041 1.99187 A15 1.30405 0.00001 0.00277 0.00093 0.00370 1.30776 A16 2.17393 -0.00005 -0.00093 -0.00014 -0.00108 2.17285 A17 1.69668 -0.00006 -0.00398 -0.00329 -0.00730 1.68938 A18 2.13690 0.00008 0.00079 0.00015 0.00102 2.13792 A19 1.64522 0.00001 0.00539 0.00090 0.00634 1.65156 A20 1.97213 -0.00003 0.00028 0.00001 0.00018 1.97231 A21 1.33197 0.00012 0.00453 0.00380 0.00832 1.34029 A22 2.14453 0.00000 -0.00060 0.00002 -0.00063 2.14390 A23 2.16660 0.00008 -0.00029 -0.00007 -0.00037 2.16623 A24 1.75969 0.00016 0.00204 0.00307 0.00511 1.76480 A25 1.97206 -0.00008 0.00089 0.00004 0.00100 1.97306 A26 1.72294 -0.00011 0.00779 0.00072 0.00849 1.73143 A27 1.20637 -0.00012 -0.00878 -0.00448 -0.01328 1.19309 A28 2.18994 -0.00014 0.00165 -0.00036 0.00128 2.19123 A29 1.98989 0.00006 -0.00085 0.00010 -0.00076 1.98913 A30 2.10336 0.00008 -0.00080 0.00027 -0.00054 2.10282 A31 2.02041 -0.00003 0.00095 -0.00004 0.00091 2.02132 A32 2.01364 -0.00007 0.00110 -0.00027 0.00082 2.01446 A33 1.94231 0.00003 0.00122 0.00013 0.00134 1.94366 A34 1.89400 -0.00002 0.00066 -0.00041 0.00025 1.89425 A35 1.94203 0.00018 0.00972 0.00540 0.01512 1.95714 A36 1.78921 -0.00018 -0.00630 -0.00498 -0.01129 1.77793 A37 1.81322 -0.00003 -0.00244 -0.00074 -0.00319 1.81003 D1 3.13385 -0.00006 0.01016 0.00118 0.01133 -3.13800 D2 0.00182 -0.00010 0.00934 0.00181 0.01115 0.01297 D3 1.34945 0.00001 0.00493 0.00170 0.00661 1.35606 D4 -0.00947 -0.00004 0.00580 0.00037 0.00616 -0.00330 D5 -3.14149 -0.00008 0.00498 0.00101 0.00598 -3.13551 D6 -1.79387 0.00002 0.00056 0.00090 0.00145 -1.79243 D7 -0.02885 -0.00007 -0.00858 -0.00427 -0.01285 -0.04170 D8 3.11214 -0.00002 -0.01245 -0.00462 -0.01705 3.09508 D9 3.11438 -0.00009 -0.00444 -0.00351 -0.00796 3.10642 D10 -0.02782 -0.00004 -0.00831 -0.00385 -0.01216 -0.03998 D11 1.53785 0.00009 -0.00579 -0.00038 -0.00618 1.53167 D12 -1.59475 0.00005 -0.00656 0.00022 -0.00635 -1.60110 D13 -0.10805 -0.00001 0.00130 0.00102 0.00233 -0.10572 D14 -1.90652 -0.00003 -0.00338 -0.00315 -0.00652 -1.91304 D15 2.24444 -0.00001 -0.00505 -0.00270 -0.00772 2.23672 D16 0.26446 0.00003 -0.00288 -0.00263 -0.00549 0.25897 D17 -0.11598 -0.00001 0.00049 -0.00078 -0.00029 -0.11627 D18 1.63394 -0.00006 0.00407 -0.00207 0.00203 1.63598 D19 3.00123 0.00004 0.00696 0.00038 0.00734 3.00857 D20 -1.77033 0.00010 -0.00026 0.00345 0.00320 -1.76713 D21 -0.02041 0.00005 0.00332 0.00215 0.00552 -0.01488 D22 1.34688 0.00016 0.00621 0.00460 0.01083 1.35771 D23 3.12749 0.00003 -0.00699 0.00049 -0.00650 3.12100 D24 -1.40577 -0.00002 -0.00341 -0.00080 -0.00418 -1.40995 D25 -0.03848 0.00008 -0.00052 0.00165 0.00113 -0.03735 D26 0.33467 0.00006 -0.00415 0.00160 -0.00254 0.33213 D27 2.64642 0.00000 -0.00005 0.00147 0.00143 2.64786 D28 2.12629 0.00008 0.00102 0.00191 0.00291 2.12921 D29 -1.84514 0.00002 0.00512 0.00178 0.00689 -1.83825 D30 -2.90136 0.00003 0.00280 0.00040 0.00320 -2.89816 D31 -0.58960 -0.00003 0.00690 0.00027 0.00718 -0.58243 D32 -1.82877 -0.00007 -0.00218 -0.00197 -0.00417 -1.83294 D33 2.29567 0.00005 -0.00222 -0.00084 -0.00307 2.29261 D34 0.27304 0.00003 -0.00265 -0.00268 -0.00532 0.26772 D35 1.55126 0.00008 0.00978 0.00534 0.01513 1.56639 D36 -1.49727 0.00012 0.00294 0.00653 0.00948 -1.48779 D37 -0.10283 -0.00001 0.00133 0.00099 0.00232 -0.10051 D38 1.92299 0.00005 -0.00578 -0.00162 -0.00740 1.91559 D39 -2.16726 -0.00002 -0.00629 -0.00217 -0.00854 -2.17580 D40 -0.20124 -0.00005 -0.00741 -0.00245 -0.00992 -0.21116 D41 -1.49935 0.00002 0.00390 0.00203 0.00590 -1.49344 D42 1.62043 0.00007 0.00966 0.00307 0.01271 1.63315 D43 0.06983 0.00000 0.00176 0.00043 0.00213 0.07196 D44 3.13939 0.00006 -0.00697 -0.00102 -0.00798 3.13141 D45 -0.00156 0.00001 -0.00287 -0.00065 -0.00352 -0.00508 D46 -0.00380 0.00000 -0.00520 -0.00125 -0.00645 -0.01025 D47 3.13843 -0.00005 -0.00110 -0.00089 -0.00199 3.13644 D48 -1.26068 0.00005 0.00409 0.00217 0.00627 -1.25441 D49 1.88155 0.00000 0.00819 0.00253 0.01073 1.89228 D50 -1.47923 -0.00007 0.00586 0.00006 0.00593 -1.47330 D51 1.66091 -0.00012 0.00748 -0.00015 0.00732 1.66823 D52 0.07575 0.00002 0.00255 0.00092 0.00349 0.07924 D53 1.94971 0.00002 -0.00675 -0.00257 -0.00929 1.94042 D54 -2.13363 0.00003 -0.00407 -0.00129 -0.00524 -2.13887 D55 -0.18982 -0.00002 -0.00591 -0.00157 -0.00741 -0.19723 Item Value Threshold Converged? Maximum Force 0.000716 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.040678 0.001800 NO RMS Displacement 0.009092 0.001200 NO Predicted change in Energy=-1.603403D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.772706 -0.692436 -0.405137 2 6 0 0.529290 -0.884652 -0.635187 3 6 0 2.263730 0.401727 1.786622 4 6 0 1.698864 1.581083 2.078530 5 6 0 -0.756145 1.792834 -0.231320 6 6 0 -1.397743 0.621587 -0.230489 7 1 0 -1.461727 -1.542284 -0.339996 8 1 0 2.202552 2.530199 2.016351 9 1 0 -1.263572 2.739193 -0.107411 10 1 0 -2.484107 0.583260 -0.096237 11 7 0 3.561369 0.272527 1.227119 12 1 0 4.165604 1.076617 1.326621 13 1 0 4.047669 -0.583318 1.453088 14 17 0 1.149723 -2.488507 -0.829746 15 1 0 1.297299 -0.115158 -0.712972 16 1 0 0.314300 1.898746 -0.354287 17 1 0 0.671404 1.669351 2.389807 18 1 0 1.719628 -0.546739 1.881511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336063 0.000000 3 C 3.901402 3.244720 0.000000 4 C 4.176858 3.848638 1.339838 0.000000 5 C 2.491396 2.997396 3.889334 3.377472 0.000000 6 C 1.465548 2.479112 4.186103 3.980097 1.335465 7 H 1.096009 2.117491 4.709640 5.059053 3.410669 8 H 5.010103 4.635910 2.141708 1.076284 3.788089 9 H 3.479321 4.077396 4.636051 3.859480 1.080940 10 H 2.156783 3.394966 5.110780 4.818974 2.113568 11 N 4.730710 3.741758 1.419015 2.430256 4.804093 12 H 5.524078 4.573625 2.069832 2.627672 5.211887 13 H 5.167293 4.102521 2.064944 3.254642 5.617825 14 Cl 2.664938 1.730648 4.054608 5.032017 4.724440 15 H 2.170929 1.089959 2.729309 3.291044 2.844126 16 H 2.810407 2.805785 3.259576 2.817184 1.082678 17 H 3.933853 3.961530 2.122783 1.077199 2.987215 18 H 3.385515 2.804435 1.097560 2.137024 4.008379 6 7 8 9 10 6 C 0.000000 7 H 2.167584 0.000000 8 H 4.653300 5.963591 0.000000 9 H 2.125419 4.292366 4.070388 0.000000 10 H 1.095299 2.371205 5.497123 2.477474 0.000000 11 N 5.180662 5.566047 2.750700 5.580813 6.196419 12 H 5.795039 6.426750 2.538150 5.856327 6.818107 13 H 5.825696 5.872666 3.662746 6.456277 6.813619 14 Cl 4.064650 2.820437 5.864821 5.802983 4.814407 15 H 2.835284 3.128582 3.907249 3.882279 3.894507 16 H 2.139521 3.872359 3.095828 1.804711 3.102930 17 H 3.499304 4.724052 1.795812 3.335385 4.161401 18 H 3.942528 4.005898 3.117522 4.863398 4.781189 11 12 13 14 15 11 N 0.000000 12 H 1.010723 0.000000 13 H 1.009960 1.668918 0.000000 14 Cl 4.203575 5.143498 4.152008 0.000000 15 H 3.006704 3.715836 3.532071 2.380799 0.000000 16 H 3.960920 4.281809 4.833765 4.491323 2.269526 17 H 3.413921 3.700153 4.165468 5.280350 3.633656 18 H 2.119301 2.987640 2.367416 3.383219 2.663825 16 17 18 16 H 0.000000 17 H 2.776724 0.000000 18 H 3.599185 2.503636 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 -1.590200 -0.890889 -0.318059 2 6 0 -1.096320 0.192334 0.288384 3 6 0 2.034287 0.542531 -0.489349 4 6 0 2.579408 -0.680625 -0.445769 5 6 0 -0.008307 -2.583341 0.598606 6 6 0 -1.066393 -2.248552 -0.144251 7 1 0 -2.447961 -0.811637 -0.995703 8 1 0 3.392478 -0.962923 0.200460 9 1 0 0.335350 -3.602830 0.703365 10 1 0 -1.629225 -3.015508 -0.687094 11 7 0 2.374866 1.583811 0.412507 12 1 0 3.251408 1.471937 0.903140 13 1 0 2.272717 2.521250 0.050852 14 17 0 -1.805919 1.745418 0.006354 15 1 0 -0.248567 0.225828 0.972637 16 1 0 0.591995 -1.874422 1.154720 17 1 0 2.226178 -1.493736 -1.057682 18 1 0 1.217340 0.794505 -1.177640 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4028167 1.1307557 0.6622217 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 213.0365055028 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\1st optimise to minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000070 0.000587 -0.003861 Ang= 0.45 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) = 0.488252640152E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 1.0018 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 -0.000406256 -0.000223616 -0.000097916 2 6 0.000428228 0.000450532 0.000196295 3 6 0.000113950 0.000703896 0.000744851 4 6 0.000711472 -0.000386775 -0.000346986 5 6 0.000109630 -0.000271963 -0.000556697 6 6 -0.000331191 0.000041500 -0.000213366 7 1 0.000036230 0.000047370 -0.000038933 8 1 -0.000195690 -0.000160318 -0.000188078 9 1 0.000160079 0.000054758 0.000300541 10 1 0.000081029 0.000006386 0.000018648 11 7 -0.000378769 0.000160192 -0.000450204 12 1 -0.000003069 -0.000037440 0.000121836 13 1 -0.000010085 -0.000025946 0.000065765 14 17 0.000063795 -0.000017223 0.000208312 15 1 -0.000054701 -0.000182862 -0.000356236 16 1 -0.000061946 -0.000005831 0.000344747 17 1 -0.000045769 0.000101059 0.000469853 18 1 -0.000216936 -0.000253719 -0.000222429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000744851 RMS 0.000285226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000748078 RMS 0.000137418 Search for a local minimum. Step number 26 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 21 22 23 24 25 26 DE= -2.10D-05 DEPred=-1.60D-05 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 8.41D-02 DXNew= 5.0454D+00 2.5222D-01 Trust test= 1.31D+00 RLast= 8.41D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 ITU= 1 1 0 0 1 0 Eigenvalues --- 0.00118 0.00220 0.00365 0.00878 0.01118 Eigenvalues --- 0.01694 0.02154 0.02218 0.02633 0.02853 Eigenvalues --- 0.03032 0.03357 0.03567 0.03862 0.05311 Eigenvalues --- 0.05851 0.06005 0.06555 0.08571 0.09573 Eigenvalues --- 0.10111 0.11454 0.12086 0.12482 0.13813 Eigenvalues --- 0.14515 0.15915 0.16092 0.16373 0.16829 Eigenvalues --- 0.17339 0.20507 0.28723 0.32239 0.33148 Eigenvalues --- 0.33745 0.33784 0.35781 0.36370 0.37152 Eigenvalues --- 0.38025 0.44968 0.46610 0.47709 0.49039 Eigenvalues --- 0.63191 0.70096 0.81300 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-4.91906350D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.65955 -0.49050 -0.10233 -0.15091 0.08419 Iteration 1 RMS(Cart)= 0.01072793 RMS(Int)= 0.00006862 Iteration 2 RMS(Cart)= 0.00007857 RMS(Int)= 0.00004230 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52479 0.00030 0.00003 -0.00013 -0.00016 2.52463 R2 2.76948 -0.00002 -0.00017 0.00005 -0.00015 2.76933 R3 2.07116 -0.00006 0.00035 -0.00010 0.00025 2.07141 R4 3.27045 0.00002 0.00002 0.00007 0.00010 3.27055 R5 2.05972 -0.00018 0.00049 -0.00003 0.00043 2.06015 R6 5.29961 -0.00006 0.00260 -0.00204 0.00056 5.30017 R7 2.53193 -0.00075 -0.00008 0.00032 0.00028 2.53220 R8 2.68155 -0.00026 -0.00031 0.00038 0.00007 2.68162 R9 5.15765 0.00009 -0.00233 -0.00193 -0.00426 5.15338 R10 2.07409 0.00024 -0.00069 -0.00003 -0.00071 2.07338 R11 2.03388 -0.00022 0.00065 0.00027 0.00092 2.03480 R12 5.32371 -0.00017 -0.00571 -0.00639 -0.01206 5.31164 R13 2.03561 0.00023 -0.00075 -0.00009 -0.00082 2.03479 R14 2.52366 0.00007 0.00013 -0.00007 0.00008 2.52374 R15 2.04268 0.00001 0.00003 0.00003 0.00005 2.04273 R16 2.04596 -0.00015 0.00035 -0.00002 0.00038 2.04634 R17 5.64502 0.00029 0.03036 0.01707 0.04740 5.69242 R18 2.06982 -0.00008 0.00033 -0.00008 0.00025 2.07007 R19 1.90999 -0.00002 -0.00009 -0.00007 -0.00016 1.90983 R20 1.90855 0.00003 -0.00021 -0.00001 -0.00022 1.90833 A1 2.17138 -0.00019 0.00068 -0.00042 0.00018 2.17156 A2 2.10751 0.00009 -0.00016 0.00009 -0.00003 2.10748 A3 2.00428 0.00010 -0.00054 0.00033 -0.00017 2.00410 A4 2.09675 -0.00006 0.00025 -0.00008 0.00021 2.09696 A5 2.21102 0.00014 -0.00052 -0.00007 -0.00062 2.21040 A6 1.81499 0.00013 -0.00570 -0.00075 -0.00648 1.80850 A7 1.97538 -0.00009 0.00027 0.00015 0.00041 1.97579 A8 1.63122 -0.00020 0.00565 -0.00054 0.00513 1.63635 A9 1.24496 0.00007 0.00076 0.00141 0.00217 1.24713 A10 2.15505 -0.00009 -0.00017 -0.00019 -0.00034 2.15472 A11 1.78948 0.00010 0.00740 0.00393 0.01136 1.80084 A12 2.13272 0.00011 0.00020 0.00018 0.00032 2.13304 A13 1.51623 -0.00020 -0.00665 -0.00575 -0.01242 1.50381 A14 1.99187 -0.00003 0.00034 -0.00002 0.00034 1.99221 A15 1.30776 -0.00003 0.00303 0.00135 0.00440 1.31215 A16 2.17285 0.00001 -0.00094 -0.00040 -0.00139 2.17145 A17 1.68938 -0.00008 -0.00580 -0.00398 -0.00980 1.67958 A18 2.13792 0.00005 0.00083 0.00059 0.00159 2.13951 A19 1.65156 -0.00005 0.00428 0.00132 0.00566 1.65722 A20 1.97231 -0.00005 0.00020 -0.00015 -0.00011 1.97220 A21 1.34029 0.00007 0.00740 0.00539 0.01278 1.35307 A22 2.14390 0.00000 -0.00043 0.00010 -0.00041 2.14349 A23 2.16623 0.00016 -0.00031 0.00007 -0.00022 2.16601 A24 1.76480 0.00024 0.00331 0.00516 0.00847 1.77327 A25 1.97306 -0.00015 0.00074 -0.00017 0.00063 1.97369 A26 1.73143 -0.00022 0.00617 -0.00094 0.00522 1.73665 A27 1.19309 -0.00013 -0.00918 -0.00538 -0.01459 1.17851 A28 2.19123 -0.00019 0.00088 -0.00031 0.00055 2.19177 A29 1.98913 0.00010 -0.00052 0.00024 -0.00028 1.98886 A30 2.10282 0.00009 -0.00036 0.00007 -0.00028 2.10253 A31 2.02132 -0.00006 0.00066 0.00007 0.00073 2.02205 A32 2.01446 -0.00008 0.00058 0.00012 0.00069 2.01516 A33 1.94366 0.00003 0.00102 0.00016 0.00117 1.94482 A34 1.89425 0.00000 -0.00040 -0.00112 -0.00153 1.89273 A35 1.95714 0.00022 0.01059 0.00641 0.01699 1.97414 A36 1.77793 -0.00017 -0.00961 -0.00689 -0.01650 1.76143 A37 1.81003 -0.00005 -0.00266 -0.00100 -0.00369 1.80634 D1 -3.13800 -0.00018 0.00835 -0.00027 0.00806 -3.12995 D2 0.01297 -0.00018 0.00819 -0.00032 0.00786 0.02083 D3 1.35606 0.00001 0.00507 0.00091 0.00594 1.36200 D4 -0.00330 -0.00013 0.00459 -0.00016 0.00443 0.00112 D5 -3.13551 -0.00013 0.00443 -0.00021 0.00423 -3.13128 D6 -1.79243 0.00006 0.00130 0.00102 0.00231 -1.79012 D7 -0.04170 -0.00006 -0.00978 -0.00509 -0.01486 -0.05655 D8 3.09508 0.00003 -0.01285 -0.00460 -0.01741 3.07767 D9 3.10642 -0.00011 -0.00622 -0.00519 -0.01142 3.09500 D10 -0.03998 -0.00002 -0.00928 -0.00470 -0.01397 -0.05396 D11 1.53167 0.00015 -0.00516 0.00138 -0.00381 1.52785 D12 -1.60110 0.00015 -0.00531 0.00134 -0.00399 -1.60510 D13 -0.10572 -0.00003 0.00144 0.00130 0.00273 -0.10298 D14 -1.91304 -0.00009 -0.00462 -0.00351 -0.00809 -1.92113 D15 2.23672 0.00001 -0.00549 -0.00307 -0.00852 2.22820 D16 0.25897 0.00004 -0.00376 -0.00330 -0.00705 0.25193 D17 -0.11627 -0.00001 -0.00024 -0.00018 -0.00044 -0.11670 D18 1.63598 -0.00012 0.00064 -0.00151 -0.00082 1.63515 D19 3.00857 -0.00009 0.00579 0.00239 0.00817 3.01674 D20 -1.76713 0.00019 0.00293 0.00426 0.00722 -1.75991 D21 -0.01488 0.00007 0.00382 0.00293 0.00683 -0.00805 D22 1.35771 0.00010 0.00896 0.00683 0.01582 1.37353 D23 3.12100 0.00014 -0.00513 0.00028 -0.00486 3.11613 D24 -1.40995 0.00003 -0.00424 -0.00105 -0.00525 -1.41519 D25 -0.03735 0.00006 0.00090 0.00285 0.00374 -0.03361 D26 0.33213 0.00012 -0.00163 0.00041 -0.00124 0.33089 D27 2.64786 0.00002 0.00129 0.00087 0.00215 2.65001 D28 2.12921 0.00011 0.00282 0.00129 0.00414 2.13334 D29 -1.83825 0.00001 0.00575 0.00175 0.00752 -1.83073 D30 -2.89816 -0.00001 0.00289 -0.00001 0.00287 -2.89529 D31 -0.58243 -0.00011 0.00582 0.00045 0.00625 -0.57617 D32 -1.83294 -0.00005 -0.00273 -0.00303 -0.00587 -1.83881 D33 2.29261 0.00008 -0.00168 -0.00184 -0.00352 2.28909 D34 0.26772 0.00004 -0.00365 -0.00343 -0.00706 0.26066 D35 1.56639 0.00008 0.01211 0.00671 0.01884 1.58523 D36 -1.48779 0.00022 0.00768 0.00714 0.01483 -1.47295 D37 -0.10051 -0.00001 0.00142 0.00121 0.00263 -0.09788 D38 1.91559 0.00001 -0.00499 -0.00265 -0.00765 1.90794 D39 -2.17580 -0.00001 -0.00613 -0.00352 -0.00975 -2.18555 D40 -0.21116 -0.00005 -0.00702 -0.00403 -0.01111 -0.22227 D41 -1.49344 0.00006 0.00408 0.00236 0.00638 -1.48706 D42 1.63315 -0.00001 0.00946 0.00465 0.01408 1.64723 D43 0.07196 0.00000 0.00157 0.00084 0.00234 0.07430 D44 3.13141 0.00014 -0.00578 0.00075 -0.00501 3.12640 D45 -0.00508 0.00005 -0.00253 0.00023 -0.00229 -0.00738 D46 -0.01025 0.00004 -0.00466 0.00031 -0.00433 -0.01458 D47 3.13644 -0.00005 -0.00140 -0.00021 -0.00162 3.13482 D48 -1.25441 0.00005 0.00428 0.00346 0.00780 -1.24661 D49 1.89228 -0.00005 0.00753 0.00294 0.01051 1.90279 D50 -1.47330 -0.00012 0.00452 -0.00136 0.00319 -1.47011 D51 1.66823 -0.00021 0.00555 -0.00175 0.00380 1.67203 D52 0.07924 0.00003 0.00257 0.00152 0.00412 0.08336 D53 1.94042 0.00007 -0.00641 -0.00438 -0.01074 1.92968 D54 -2.13887 0.00007 -0.00357 -0.00283 -0.00626 -2.14512 D55 -0.19723 -0.00002 -0.00513 -0.00278 -0.00780 -0.20503 Item Value Threshold Converged? Maximum Force 0.000748 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.047126 0.001800 NO RMS Displacement 0.010737 0.001200 NO Predicted change in Energy=-1.422453D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.768227 -0.694828 -0.403167 2 6 0 0.533707 -0.885370 -0.634465 3 6 0 2.257750 0.405495 1.787926 4 6 0 1.702779 1.587686 2.087912 5 6 0 -0.756508 1.790837 -0.230098 6 6 0 -1.396382 0.618615 -0.236175 7 1 0 -1.455638 -1.545854 -0.334266 8 1 0 2.213637 2.533427 2.024390 9 1 0 -1.267579 2.736594 -0.116786 10 1 0 -2.484576 0.579217 -0.116801 11 7 0 3.550088 0.270150 1.217617 12 1 0 4.160109 1.070205 1.313431 13 1 0 4.032635 -0.589894 1.435017 14 17 0 1.156076 -2.488254 -0.831293 15 1 0 1.300482 -0.114311 -0.712126 16 1 0 0.315751 1.897810 -0.337078 17 1 0 0.681204 1.682468 2.414745 18 1 0 1.710125 -0.539962 1.888083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335978 0.000000 3 C 3.894629 3.241393 0.000000 4 C 4.185835 3.859283 1.339985 0.000000 5 C 2.491710 2.998375 3.882955 3.385636 0.000000 6 C 1.465468 2.479082 4.182712 3.993153 1.335507 7 H 1.096141 2.117510 4.701138 5.065729 3.410739 8 H 5.020575 4.645411 2.141485 1.076772 3.802094 9 H 3.479371 4.078143 4.635719 3.873462 1.080968 10 H 2.156629 3.394558 5.113494 4.838565 2.113547 11 N 4.712321 3.723438 1.419052 2.430198 4.791152 12 H 5.509133 4.557342 2.070255 2.627942 5.203356 13 H 5.141810 4.075851 2.065324 3.255204 5.601462 14 Cl 2.665073 1.730700 4.055585 5.043206 4.725466 15 H 2.170717 1.090186 2.727053 3.301341 2.844846 16 H 2.810898 2.807496 3.242530 2.810800 1.082879 17 H 3.961440 3.989139 2.123454 1.076763 3.012300 18 H 3.378763 2.804730 1.097184 2.137024 4.000449 6 7 8 9 10 6 C 0.000000 7 H 2.167501 0.000000 8 H 4.669999 5.972216 0.000000 9 H 2.125248 4.292089 4.092038 0.000000 10 H 1.095432 2.371061 5.520584 2.476966 0.000000 11 N 5.167447 5.546486 2.749437 5.574397 6.188164 12 H 5.786173 6.410560 2.536776 5.855098 6.814578 13 H 5.807547 5.845114 3.662137 6.447161 6.800662 14 Cl 4.064707 2.820674 5.872873 5.803763 4.813962 15 H 2.834922 3.128624 3.915724 3.882915 3.893849 16 H 2.139607 3.872550 3.095563 1.805276 3.103069 17 H 3.532070 4.748180 1.795789 3.364162 4.200958 18 H 3.937659 3.996587 3.117342 4.860251 4.782012 11 12 13 14 15 11 N 0.000000 12 H 1.010640 0.000000 13 H 1.009846 1.669419 0.000000 14 Cl 4.187854 5.127054 4.124866 0.000000 15 H 2.988721 3.699112 3.507287 2.381314 0.000000 16 H 3.940468 4.264762 4.810843 4.493100 2.271340 17 H 3.414418 3.700073 4.166004 5.306335 3.659131 18 H 2.119261 2.987521 2.366815 3.390843 2.666472 16 17 18 16 H 0.000000 17 H 2.784323 0.000000 18 H 3.583064 2.505044 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 -1.575360 -0.908990 -0.321184 2 6 0 -1.097121 0.180332 0.286685 3 6 0 2.026626 0.562552 -0.489680 4 6 0 2.600440 -0.647565 -0.445911 5 6 0 0.025714 -2.582376 0.598032 6 6 0 -1.039481 -2.260963 -0.140638 7 1 0 -2.430872 -0.840265 -1.003021 8 1 0 3.417662 -0.910429 0.204080 9 1 0 0.374876 -3.599123 0.711187 10 1 0 -1.601061 -3.036652 -0.672525 11 7 0 2.338665 1.609549 0.415934 12 1 0 3.214688 1.517279 0.911377 13 1 0 2.214495 2.545296 0.057120 14 17 0 -1.827442 1.723964 0.005348 15 1 0 -0.250523 0.224202 0.972144 16 1 0 0.626167 -1.864200 1.142371 17 1 0 2.275459 -1.466188 -1.065315 18 1 0 1.210065 0.797917 -1.183686 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4046540 1.1311170 0.6628611 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 213.0618084162 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\1st optimise to minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.000142 0.000477 -0.006513 Ang= 0.75 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) = 0.488020965591E-01 A.U. after 11 cycles NFock= 10 Conv=0.86D-08 -V/T= 1.0018 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 -0.000528130 -0.000330973 -0.000140370 2 6 0.000560535 0.000550687 0.000214169 3 6 0.000299839 0.000947979 0.001038256 4 6 0.001265703 -0.000354221 -0.000016144 5 6 0.000160355 -0.000374362 -0.000586847 6 6 -0.000399934 0.000146583 -0.000239750 7 1 0.000066631 0.000088692 -0.000079322 8 1 -0.000392209 -0.000284269 -0.000334321 9 1 0.000216667 0.000049865 0.000398067 10 1 0.000131040 0.000005114 0.000035239 11 7 -0.000582098 0.000186971 -0.000661944 12 1 -0.000015751 -0.000059680 0.000154360 13 1 -0.000006985 -0.000014391 0.000107160 14 17 0.000069880 0.000024075 0.000316032 15 1 -0.000089059 -0.000283211 -0.000460233 16 1 -0.000155441 0.000008811 0.000347368 17 1 -0.000246730 0.000060126 0.000247400 18 1 -0.000354315 -0.000367795 -0.000339120 ------------------------------------------------------------------- Cartesian Forces: Max 0.001265703 RMS 0.000387521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000931714 RMS 0.000180749 Search for a local minimum. Step number 27 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 21 22 23 24 25 26 27 DE= -2.32D-05 DEPred=-1.42D-05 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 8.69D-02 DXNew= 5.0454D+00 2.6063D-01 Trust test= 1.63D+00 RLast= 8.69D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 ITU= 1 1 1 0 0 1 0 Eigenvalues --- 0.00103 0.00115 0.00366 0.00844 0.01116 Eigenvalues --- 0.01579 0.02157 0.02217 0.02613 0.02840 Eigenvalues --- 0.02968 0.03369 0.03573 0.03861 0.05302 Eigenvalues --- 0.05755 0.06431 0.06823 0.08660 0.09674 Eigenvalues --- 0.10064 0.11492 0.12245 0.12642 0.14118 Eigenvalues --- 0.14596 0.15917 0.16090 0.16371 0.16880 Eigenvalues --- 0.17339 0.20508 0.28914 0.32276 0.33134 Eigenvalues --- 0.33748 0.33802 0.35780 0.36337 0.37193 Eigenvalues --- 0.40313 0.44998 0.46639 0.47751 0.49032 Eigenvalues --- 0.63281 0.70053 0.81648 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-8.21169153D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.82737 -1.82044 -0.05916 0.11094 -0.05871 Iteration 1 RMS(Cart)= 0.02786048 RMS(Int)= 0.00040198 Iteration 2 RMS(Cart)= 0.00051634 RMS(Int)= 0.00020690 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00020690 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52463 0.00036 -0.00027 0.00011 -0.00044 2.52419 R2 2.76933 0.00000 -0.00025 0.00004 -0.00039 2.76894 R3 2.07141 -0.00012 0.00046 -0.00006 0.00040 2.07181 R4 3.27055 -0.00003 0.00019 0.00012 0.00030 3.27085 R5 2.06015 -0.00026 0.00077 0.00002 0.00064 2.06080 R6 5.30017 -0.00009 0.00610 -0.00475 0.00138 5.30155 R7 2.53220 -0.00093 0.00047 -0.00017 0.00049 2.53269 R8 2.68162 -0.00040 0.00013 -0.00007 0.00006 2.68168 R9 5.15338 0.00014 -0.00299 -0.00522 -0.00825 5.14513 R10 2.07338 0.00037 -0.00131 0.00001 -0.00127 2.07210 R11 2.03480 -0.00042 0.00168 0.00012 0.00181 2.03661 R12 5.31164 -0.00014 -0.01712 -0.01263 -0.02954 5.28210 R13 2.03479 0.00035 -0.00152 -0.00011 -0.00154 2.03325 R14 2.52374 0.00001 0.00018 -0.00010 0.00015 2.52389 R15 2.04273 -0.00002 0.00010 0.00002 0.00012 2.04285 R16 2.04634 -0.00021 0.00070 -0.00002 0.00093 2.04728 R17 5.69242 0.00024 0.09067 0.02999 0.12051 5.81293 R18 2.07007 -0.00013 0.00046 -0.00004 0.00042 2.07049 R19 1.90983 -0.00004 -0.00029 -0.00001 -0.00031 1.90953 R20 1.90833 0.00003 -0.00040 0.00002 -0.00038 1.90795 A1 2.17156 -0.00022 0.00035 -0.00028 -0.00033 2.17123 A2 2.10748 0.00010 -0.00007 0.00020 0.00031 2.10779 A3 2.00410 0.00012 -0.00033 0.00008 -0.00006 2.00404 A4 2.09696 -0.00008 0.00040 -0.00008 0.00045 2.09741 A5 2.21040 0.00019 -0.00115 0.00002 -0.00123 2.20917 A6 1.80850 0.00015 -0.01156 -0.00237 -0.01415 1.79436 A7 1.97579 -0.00011 0.00076 0.00006 0.00078 1.97657 A8 1.63635 -0.00028 0.00935 0.00021 0.00969 1.64604 A9 1.24713 0.00009 0.00370 0.00232 0.00604 1.25317 A10 2.15472 -0.00008 -0.00062 -0.00015 -0.00067 2.15405 A11 1.80084 0.00014 0.02020 0.00905 0.02934 1.83018 A12 2.13304 0.00012 0.00059 -0.00002 0.00037 2.13341 A13 1.50381 -0.00028 -0.02193 -0.01239 -0.03441 1.46940 A14 1.99221 -0.00006 0.00063 0.00012 0.00080 1.99301 A15 1.31215 -0.00005 0.00791 0.00252 0.01050 1.32265 A16 2.17145 0.00008 -0.00255 -0.00012 -0.00295 2.16850 A17 1.67958 -0.00008 -0.01762 -0.00800 -0.02576 1.65382 A18 2.13951 -0.00001 0.00290 0.00013 0.00386 2.14336 A19 1.65722 -0.00011 0.01066 0.00143 0.01234 1.66955 A20 1.97220 -0.00007 -0.00020 0.00000 -0.00091 1.97129 A21 1.35307 0.00000 0.02268 0.00930 0.03197 1.38504 A22 2.14349 -0.00001 -0.00075 0.00001 -0.00113 2.14236 A23 2.16601 0.00021 -0.00040 0.00010 -0.00009 2.16592 A24 1.77327 0.00028 0.01571 0.00826 0.02389 1.79716 A25 1.97369 -0.00020 0.00115 -0.00011 0.00122 1.97491 A26 1.73665 -0.00027 0.00955 0.00032 0.00987 1.74652 A27 1.17851 -0.00015 -0.02693 -0.01028 -0.03733 1.14118 A28 2.19177 -0.00021 0.00104 -0.00013 0.00087 2.19264 A29 1.98886 0.00011 -0.00052 0.00002 -0.00048 1.98837 A30 2.10253 0.00010 -0.00055 0.00011 -0.00042 2.10211 A31 2.02205 -0.00008 0.00134 -0.00007 0.00126 2.02332 A32 2.01516 -0.00010 0.00129 -0.00016 0.00112 2.01628 A33 1.94482 0.00004 0.00215 0.00002 0.00216 1.94698 A34 1.89273 0.00002 -0.00248 -0.00188 -0.00444 1.88828 A35 1.97414 0.00028 0.03128 0.01227 0.04352 2.01765 A36 1.76143 -0.00013 -0.02945 -0.01201 -0.04143 1.72000 A37 1.80634 -0.00006 -0.00659 -0.00203 -0.00879 1.79755 D1 -3.12995 -0.00028 0.01477 0.00054 0.01513 -3.11481 D2 0.02083 -0.00024 0.01438 0.00063 0.01494 0.03577 D3 1.36200 -0.00001 0.01074 0.00185 0.01238 1.37437 D4 0.00112 -0.00019 0.00813 -0.00001 0.00809 0.00922 D5 -3.13128 -0.00015 0.00774 0.00008 0.00790 -3.12339 D6 -1.79012 0.00008 0.00410 0.00130 0.00533 -1.78478 D7 -0.05655 -0.00005 -0.02696 -0.01004 -0.03691 -0.09347 D8 3.07767 0.00007 -0.03164 -0.00982 -0.04126 3.03641 D9 3.09500 -0.00014 -0.02067 -0.00952 -0.03025 3.06475 D10 -0.05396 -0.00001 -0.02535 -0.00930 -0.03460 -0.08856 D11 1.52785 0.00017 -0.00661 0.00055 -0.00630 1.52155 D12 -1.60510 0.00021 -0.00698 0.00063 -0.00648 -1.61158 D13 -0.10298 -0.00004 0.00516 0.00190 0.00706 -0.09592 D14 -1.92113 -0.00012 -0.01486 -0.00570 -0.02038 -1.94151 D15 2.22820 0.00002 -0.01571 -0.00514 -0.02070 2.20750 D16 0.25193 0.00004 -0.01306 -0.00497 -0.01793 0.23400 D17 -0.11670 0.00000 -0.00072 -0.00018 -0.00096 -0.11767 D18 1.63515 -0.00017 -0.00080 -0.00417 -0.00476 1.63040 D19 3.01674 -0.00022 0.01502 0.00184 0.01682 3.03356 D20 -1.75991 0.00027 0.01271 0.00898 0.02180 -1.73811 D21 -0.00805 0.00010 0.01262 0.00499 0.01801 0.00996 D22 1.37353 0.00005 0.02844 0.01099 0.03959 1.41312 D23 3.11613 0.00023 -0.00888 0.00056 -0.00839 3.10774 D24 -1.41519 0.00006 -0.00897 -0.00344 -0.01218 -1.42738 D25 -0.03361 0.00001 0.00685 0.00257 0.00940 -0.02422 D26 0.33089 0.00017 -0.00239 0.00187 -0.00059 0.33030 D27 2.65001 0.00003 0.00385 0.00164 0.00543 2.65544 D28 2.13334 0.00015 0.00726 0.00451 0.01192 2.14526 D29 -1.83073 0.00000 0.01351 0.00428 0.01794 -1.81279 D30 -2.89529 -0.00004 0.00518 0.00118 0.00628 -2.88901 D31 -0.57617 -0.00019 0.01142 0.00096 0.01230 -0.56387 D32 -1.83881 -0.00005 -0.01101 -0.00386 -0.01545 -1.85426 D33 2.28909 0.00010 -0.00682 -0.00145 -0.00823 2.28086 D34 0.26066 0.00005 -0.01308 -0.00512 -0.01814 0.24252 D35 1.58523 0.00011 0.03385 0.01415 0.04807 1.63330 D36 -1.47295 0.00033 0.02646 0.01483 0.04134 -1.43161 D37 -0.09788 -0.00001 0.00497 0.00178 0.00674 -0.09114 D38 1.90794 -0.00003 -0.01424 -0.00469 -0.01890 1.88904 D39 -2.18555 0.00001 -0.01795 -0.00600 -0.02434 -2.20989 D40 -0.22227 -0.00004 -0.02050 -0.00627 -0.02701 -0.24928 D41 -1.48706 0.00008 0.01175 0.00484 0.01632 -1.47074 D42 1.64723 -0.00011 0.02583 0.00664 0.03228 1.67950 D43 0.07430 -0.00001 0.00429 0.00111 0.00502 0.07932 D44 3.12640 0.00021 -0.00915 0.00005 -0.00893 3.11748 D45 -0.00738 0.00008 -0.00419 -0.00019 -0.00432 -0.01169 D46 -0.01458 0.00007 -0.00792 -0.00039 -0.00826 -0.02284 D47 3.13482 -0.00005 -0.00296 -0.00062 -0.00365 3.13117 D48 -1.24661 0.00007 0.01443 0.00670 0.02150 -1.22511 D49 1.90279 -0.00006 0.01940 0.00647 0.02612 1.92891 D50 -1.47011 -0.00015 0.00573 -0.00109 0.00478 -1.46533 D51 1.67203 -0.00027 0.00686 -0.00149 0.00540 1.67743 D52 0.08336 0.00003 0.00754 0.00240 0.01006 0.09342 D53 1.92968 0.00012 -0.01993 -0.00660 -0.02634 1.90334 D54 -2.14512 0.00011 -0.01166 -0.00349 -0.01455 -2.15968 D55 -0.20503 -0.00001 -0.01448 -0.00393 -0.01781 -0.22284 Item Value Threshold Converged? Maximum Force 0.000932 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.120762 0.001800 NO RMS Displacement 0.027917 0.001200 NO Predicted change in Energy=-3.405760D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.757365 -0.701052 -0.400718 2 6 0 0.544992 -0.887131 -0.631919 3 6 0 2.242597 0.415554 1.792385 4 6 0 1.713560 1.604447 2.113165 5 6 0 -0.756407 1.784943 -0.225753 6 6 0 -1.392677 0.610960 -0.252438 7 1 0 -1.440918 -1.554769 -0.323822 8 1 0 2.241165 2.541634 2.043792 9 1 0 -1.274943 2.729207 -0.135706 10 1 0 -2.484516 0.569310 -0.171118 11 7 0 3.519204 0.264773 1.191270 12 1 0 4.144091 1.054186 1.277338 13 1 0 3.992048 -0.605625 1.386749 14 17 0 1.173714 -2.487784 -0.828131 15 1 0 1.308351 -0.112248 -0.709941 16 1 0 0.319385 1.894352 -0.292080 17 1 0 0.707688 1.715389 2.478649 18 1 0 1.685466 -0.522115 1.905145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335744 0.000000 3 C 3.880242 3.233589 0.000000 4 C 4.211936 3.887030 1.340242 0.000000 5 C 2.492145 2.999765 3.865506 3.406443 0.000000 6 C 1.465259 2.478476 4.175488 4.028871 1.335585 7 H 1.096353 2.117665 4.682818 5.086284 3.410550 8 H 5.047953 4.668283 2.140894 1.077728 3.835213 9 H 3.479195 4.078761 4.630725 3.905593 1.081028 10 H 2.156290 3.392857 5.120995 4.890123 2.113554 11 N 4.664364 3.673805 1.419084 2.430014 4.753917 12 H 5.470010 4.513035 2.070943 2.628474 5.177661 13 H 5.075536 4.004555 2.065895 3.256318 5.555430 14 Cl 2.665363 1.730861 4.054501 5.068433 4.726989 15 H 2.170137 1.090527 2.722687 3.328838 2.845523 16 H 2.811995 2.811234 3.198528 2.795169 1.083373 17 H 4.034393 4.058968 2.125201 1.075949 3.076069 18 H 3.363992 2.805461 1.096509 2.136897 3.978189 6 7 8 9 10 6 C 0.000000 7 H 2.167442 0.000000 8 H 4.712216 5.995319 0.000000 9 H 2.124725 4.291316 4.141064 0.000000 10 H 1.095655 2.371525 5.579243 2.475778 0.000000 11 N 5.131347 5.496276 2.746684 5.551410 6.163887 12 H 5.761290 6.368884 2.533985 5.845368 6.802321 13 H 5.758670 5.774431 3.660947 6.417178 6.764119 14 Cl 4.064480 2.821550 5.889179 5.804513 4.812498 15 H 2.833354 3.128648 3.936531 3.882914 3.891105 16 H 2.140052 3.872481 3.093301 1.806465 3.103583 17 H 3.618029 4.812929 1.795365 3.434167 4.304060 18 H 3.926065 3.976046 3.116823 4.847699 4.784436 11 12 13 14 15 11 N 0.000000 12 H 1.010477 0.000000 13 H 1.009646 1.670347 0.000000 14 Cl 4.141965 5.079536 4.048607 0.000000 15 H 2.940174 3.653938 3.441186 2.382282 0.000000 16 H 3.885190 4.218688 4.749401 4.496704 2.275765 17 H 3.415590 3.699893 4.167298 5.368299 3.723998 18 H 2.119294 2.987257 2.365593 3.405369 2.673739 16 17 18 16 H 0.000000 17 H 2.803524 0.000000 18 H 3.540238 2.508263 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 -1.540430 -0.953087 -0.326134 2 6 0 -1.098804 0.150222 0.283693 3 6 0 2.006624 0.611393 -0.490737 4 6 0 2.651604 -0.562665 -0.447902 5 6 0 0.110306 -2.577436 0.594382 6 6 0 -0.974190 -2.290252 -0.130313 7 1 0 -2.390822 -0.909973 -1.016760 8 1 0 3.475670 -0.778200 0.212370 9 1 0 0.475752 -3.586348 0.725411 10 1 0 -1.532300 -3.087264 -0.634044 11 7 0 2.243999 1.667450 0.426976 12 1 0 3.116863 1.624147 0.934220 13 1 0 2.064474 2.597087 0.076360 14 17 0 -1.876012 1.670738 0.001103 15 1 0 -0.255888 0.219022 0.972175 16 1 0 0.710763 -1.836718 1.108663 17 1 0 2.397512 -1.390983 -1.085863 18 1 0 1.191539 0.805475 -1.198057 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4100663 1.1329842 0.6649616 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 213.1556124418 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\1st optimise to minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999872 0.000249 0.001227 -0.015972 Ang= 1.84 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) = 0.487518381040E-01 A.U. after 12 cycles NFock= 11 Conv=0.80D-08 -V/T= 1.0018 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 -0.000808658 -0.000562696 -0.000207347 2 6 0.000857644 0.000655815 0.000238317 3 6 0.000531776 0.001389804 0.001561657 4 6 0.002397217 -0.000241020 0.000656976 5 6 0.000254777 -0.000540606 -0.000608021 6 6 -0.000514472 0.000403322 -0.000291261 7 1 0.000122697 0.000161087 -0.000156181 8 1 -0.000776570 -0.000491022 -0.000607532 9 1 0.000327557 0.000058749 0.000576141 10 1 0.000211832 0.000004259 0.000062469 11 7 -0.000942200 0.000239692 -0.001048714 12 1 -0.000025052 -0.000093662 0.000203715 13 1 0.000016541 -0.000004239 0.000178424 14 17 0.000077601 0.000100763 0.000517305 15 1 -0.000098130 -0.000439964 -0.000678065 16 1 -0.000387126 0.000009482 0.000338761 17 1 -0.000643141 -0.000069757 -0.000209195 18 1 -0.000602293 -0.000580008 -0.000527448 ------------------------------------------------------------------- Cartesian Forces: Max 0.002397217 RMS 0.000622327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001248077 RMS 0.000271731 Search for a local minimum. Step number 28 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 DE= -5.03D-05 DEPred=-3.41D-05 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 2.17D-01 DXNew= 5.0454D+00 6.4984D-01 Trust test= 1.48D+00 RLast= 2.17D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00061 0.00114 0.00366 0.00831 0.01107 Eigenvalues --- 0.01518 0.02159 0.02216 0.02588 0.02811 Eigenvalues --- 0.02930 0.03338 0.03593 0.03856 0.05248 Eigenvalues --- 0.05728 0.06453 0.07289 0.08506 0.09835 Eigenvalues --- 0.10005 0.11555 0.12264 0.12943 0.14232 Eigenvalues --- 0.14800 0.15922 0.16089 0.16372 0.16874 Eigenvalues --- 0.17328 0.20505 0.29092 0.32277 0.33084 Eigenvalues --- 0.33749 0.33815 0.35780 0.36304 0.37197 Eigenvalues --- 0.41581 0.44991 0.46739 0.47823 0.49045 Eigenvalues --- 0.63428 0.69109 0.80272 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-1.56651488D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.50453 0.03713 -0.29604 -0.25610 0.01048 Iteration 1 RMS(Cart)= 0.03648055 RMS(Int)= 0.00071947 Iteration 2 RMS(Cart)= 0.00084037 RMS(Int)= 0.00046373 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00046373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52419 0.00056 -0.00033 0.00030 -0.00066 2.52353 R2 2.76894 0.00010 -0.00033 0.00010 -0.00065 2.76829 R3 2.07181 -0.00021 0.00045 -0.00006 0.00039 2.07220 R4 3.27085 -0.00012 0.00021 0.00035 0.00056 3.27141 R5 2.06080 -0.00036 0.00069 0.00006 0.00039 2.06118 R6 5.30155 -0.00014 0.00535 -0.00901 -0.00355 5.29800 R7 2.53269 -0.00125 0.00041 -0.00043 0.00039 2.53308 R8 2.68168 -0.00059 -0.00002 -0.00006 -0.00009 2.68159 R9 5.14513 0.00023 -0.00387 -0.00978 -0.01375 5.13138 R10 2.07210 0.00063 -0.00123 -0.00005 -0.00122 2.07088 R11 2.03661 -0.00077 0.00161 0.00031 0.00192 2.03853 R12 5.28210 -0.00004 -0.01988 -0.02225 -0.04158 5.24053 R13 2.03325 0.00056 -0.00146 -0.00028 -0.00152 2.03173 R14 2.52389 -0.00010 0.00014 0.00005 0.00032 2.52421 R15 2.04285 -0.00006 0.00009 0.00008 0.00017 2.04302 R16 2.04728 -0.00034 0.00077 -0.00008 0.00132 2.04860 R17 5.81293 0.00012 0.09927 0.05029 0.14910 5.96203 R18 2.07049 -0.00021 0.00046 0.00000 0.00046 2.07095 R19 1.90953 -0.00007 -0.00027 0.00001 -0.00026 1.90927 R20 1.90795 0.00005 -0.00037 0.00007 -0.00030 1.90765 A1 2.17123 -0.00027 0.00017 -0.00059 -0.00129 2.16994 A2 2.10779 0.00012 0.00008 0.00040 0.00089 2.10868 A3 2.00404 0.00016 -0.00030 0.00018 0.00028 2.00432 A4 2.09741 -0.00011 0.00040 -0.00011 0.00059 2.09800 A5 2.20917 0.00026 -0.00110 0.00007 -0.00126 2.20792 A6 1.79436 0.00018 -0.01229 -0.00408 -0.01683 1.77753 A7 1.97657 -0.00015 0.00070 0.00005 0.00067 1.97723 A8 1.64604 -0.00042 0.00946 0.00045 0.01018 1.65622 A9 1.25317 0.00013 0.00429 0.00398 0.00830 1.26148 A10 2.15405 -0.00006 -0.00054 -0.00033 -0.00056 2.15349 A11 1.83018 0.00023 0.02302 0.01563 0.03885 1.86903 A12 2.13341 0.00015 0.00039 0.00014 0.00008 2.13348 A13 1.46940 -0.00047 -0.02587 -0.02123 -0.04727 1.42212 A14 1.99301 -0.00012 0.00069 0.00010 0.00088 1.99390 A15 1.32265 -0.00010 0.00856 0.00433 0.01304 1.33569 A16 2.16850 0.00022 -0.00251 -0.00027 -0.00344 2.16506 A17 1.65382 -0.00007 -0.02003 -0.01359 -0.03394 1.61988 A18 2.14336 -0.00014 0.00305 0.00039 0.00527 2.14863 A19 1.66955 -0.00021 0.01085 0.00267 0.01403 1.68359 A20 1.97129 -0.00008 -0.00048 -0.00014 -0.00212 1.96917 A21 1.38504 -0.00016 0.02499 0.01607 0.04107 1.42611 A22 2.14236 -0.00001 -0.00094 0.00011 -0.00169 2.14067 A23 2.16592 0.00029 -0.00025 0.00017 0.00045 2.16636 A24 1.79716 0.00037 0.01791 0.01401 0.03168 1.82884 A25 1.97491 -0.00029 0.00119 -0.00029 0.00124 1.97615 A26 1.74652 -0.00037 0.00984 0.00052 0.01038 1.75690 A27 1.14118 -0.00019 -0.02996 -0.01750 -0.04769 1.09349 A28 2.19264 -0.00024 0.00104 -0.00028 0.00062 2.19326 A29 1.98837 0.00012 -0.00058 0.00003 -0.00048 1.98789 A30 2.10211 0.00012 -0.00049 0.00026 -0.00018 2.10193 A31 2.02332 -0.00011 0.00125 -0.00008 0.00116 2.02448 A32 2.01628 -0.00014 0.00114 -0.00029 0.00083 2.01711 A33 1.94698 0.00004 0.00204 0.00004 0.00207 1.94905 A34 1.88828 0.00003 -0.00298 -0.00337 -0.00650 1.88178 A35 2.01765 0.00039 0.03483 0.02086 0.05562 2.07328 A36 1.72000 -0.00003 -0.03249 -0.02061 -0.05301 1.66699 A37 1.79755 -0.00008 -0.00718 -0.00357 -0.01112 1.78643 D1 -3.11481 -0.00049 0.01471 0.00063 0.01497 -3.09984 D2 0.03577 -0.00038 0.01446 0.00068 0.01498 0.05075 D3 1.37437 -0.00007 0.01104 0.00276 0.01332 1.38769 D4 0.00922 -0.00033 0.00796 0.00003 0.00796 0.01717 D5 -3.12339 -0.00021 0.00771 0.00009 0.00797 -3.11542 D6 -1.78478 0.00010 0.00428 0.00217 0.00631 -1.77848 D7 -0.09347 -0.00004 -0.02974 -0.01703 -0.04658 -0.14005 D8 3.03641 0.00015 -0.03433 -0.01640 -0.05026 2.98614 D9 3.06475 -0.00019 -0.02335 -0.01647 -0.03995 3.02480 D10 -0.08856 0.00000 -0.02793 -0.01584 -0.04363 -0.13219 D11 1.52155 0.00020 -0.00668 0.00068 -0.00648 1.51508 D12 -1.61158 0.00031 -0.00691 0.00073 -0.00647 -1.61805 D13 -0.09592 -0.00006 0.00562 0.00302 0.00863 -0.08730 D14 -1.94151 -0.00017 -0.01625 -0.00913 -0.02497 -1.96648 D15 2.20750 0.00004 -0.01693 -0.00820 -0.02481 2.18269 D16 0.23400 0.00007 -0.01421 -0.00787 -0.02186 0.21214 D17 -0.11767 0.00001 -0.00079 -0.00036 -0.00131 -0.11898 D18 1.63040 -0.00025 -0.00229 -0.00674 -0.00856 1.62183 D19 3.03356 -0.00048 0.01468 0.00368 0.01831 3.05186 D20 -1.73811 0.00044 0.01564 0.01541 0.03134 -1.70677 D21 0.00996 0.00018 0.01414 0.00903 0.02409 0.03404 D22 1.41312 -0.00005 0.03111 0.01945 0.05096 1.46407 D23 3.10774 0.00039 -0.00842 0.00081 -0.00774 3.10000 D24 -1.42738 0.00013 -0.00992 -0.00557 -0.01499 -1.44237 D25 -0.02422 -0.00010 0.00705 0.00485 0.01188 -0.01234 D26 0.33030 0.00025 -0.00158 0.00286 0.00112 0.33141 D27 2.65544 0.00003 0.00425 0.00252 0.00661 2.66204 D28 2.14526 0.00022 0.00893 0.00770 0.01700 2.16225 D29 -1.81279 0.00000 0.01476 0.00735 0.02249 -1.79030 D30 -2.88901 -0.00010 0.00549 0.00178 0.00705 -2.88196 D31 -0.56387 -0.00031 0.01131 0.00143 0.01254 -0.55133 D32 -1.85426 -0.00003 -0.01202 -0.00681 -0.02017 -1.87443 D33 2.28086 0.00013 -0.00684 -0.00196 -0.00866 2.27219 D34 0.24252 0.00008 -0.01428 -0.00814 -0.02226 0.22026 D35 1.63330 0.00018 0.03804 0.02404 0.06220 1.69549 D36 -1.43161 0.00053 0.03112 0.02513 0.05637 -1.37524 D37 -0.09114 -0.00001 0.00540 0.00282 0.00820 -0.08294 D38 1.88904 -0.00013 -0.01549 -0.00774 -0.02312 1.86592 D39 -2.20989 0.00005 -0.01963 -0.01001 -0.03041 -2.24030 D40 -0.24928 0.00000 -0.02206 -0.01010 -0.03257 -0.28185 D41 -1.47074 0.00013 0.01312 0.00748 0.02001 -1.45073 D42 1.67950 -0.00031 0.02698 0.01110 0.03766 1.71716 D43 0.07932 -0.00003 0.00431 0.00142 0.00492 0.08424 D44 3.11748 0.00033 -0.00912 0.00037 -0.00832 3.10916 D45 -0.01169 0.00013 -0.00426 -0.00030 -0.00441 -0.01610 D46 -0.02284 0.00014 -0.00806 -0.00021 -0.00814 -0.03099 D47 3.13117 -0.00006 -0.00320 -0.00088 -0.00424 3.12694 D48 -1.22511 0.00014 0.01661 0.01201 0.02948 -1.19562 D49 1.92891 -0.00007 0.02147 0.01134 0.03339 1.96230 D50 -1.46533 -0.00018 0.00554 -0.00218 0.00374 -1.46158 D51 1.67743 -0.00036 0.00652 -0.00271 0.00390 1.68134 D52 0.09342 0.00003 0.00815 0.00393 0.01237 0.10579 D53 1.90334 0.00021 -0.02138 -0.01074 -0.03172 1.87162 D54 -2.15968 0.00020 -0.01202 -0.00482 -0.01553 -2.17521 D55 -0.22284 0.00004 -0.01502 -0.00561 -0.01932 -0.24216 Item Value Threshold Converged? Maximum Force 0.001248 0.000450 NO RMS Force 0.000272 0.000300 YES Maximum Displacement 0.152275 0.001800 NO RMS Displacement 0.036583 0.001200 NO Predicted change in Energy=-4.111151D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.742558 -0.708936 -0.398670 2 6 0 0.560679 -0.889510 -0.627231 3 6 0 2.221378 0.428756 1.797639 4 6 0 1.726606 1.625005 2.145478 5 6 0 -0.753673 1.776873 -0.218099 6 6 0 -1.385590 0.601357 -0.273681 7 1 0 -1.421790 -1.565482 -0.312546 8 1 0 2.274210 2.551103 2.067009 9 1 0 -1.279526 2.719369 -0.154860 10 1 0 -2.480125 0.557448 -0.241144 11 7 0 3.475012 0.259219 1.154732 12 1 0 4.118667 1.034546 1.227992 13 1 0 3.934573 -0.623900 1.321964 14 17 0 1.198339 -2.487656 -0.817551 15 1 0 1.319656 -0.110159 -0.706343 16 1 0 0.324487 1.889013 -0.232508 17 1 0 0.742933 1.755896 2.559229 18 1 0 1.652155 -0.498911 1.925452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335393 0.000000 3 C 3.860445 3.221140 0.000000 4 C 4.244613 3.920470 1.340448 0.000000 5 C 2.492383 3.000751 3.838170 3.429481 0.000000 6 C 1.464916 2.477024 4.162977 4.072585 1.335757 7 H 1.096559 2.118052 4.658598 5.112092 3.409785 8 H 5.080189 4.693925 2.140025 1.078743 3.871593 9 H 3.478657 4.078419 4.616870 3.940307 1.081120 10 H 2.155848 3.389578 5.126141 4.953001 2.113802 11 N 4.597639 3.603929 1.419039 2.429789 4.697842 12 H 5.414542 4.450070 2.071517 2.629140 5.136334 13 H 4.984313 3.905518 2.066250 3.257433 5.487728 14 Cl 2.665781 1.731156 4.048616 5.096331 4.728203 15 H 2.169315 1.090731 2.715412 3.362928 2.845693 16 H 2.813457 2.816343 3.138796 2.773166 1.084073 17 H 4.126894 4.145470 2.127703 1.075144 3.154968 18 H 3.343697 2.803583 1.095864 2.136580 3.944871 6 7 8 9 10 6 C 0.000000 7 H 2.167489 0.000000 8 H 4.761773 6.022372 0.000000 9 H 2.123993 4.290111 4.194527 0.000000 10 H 1.095898 2.373184 5.648533 2.474426 0.000000 11 N 5.077684 5.427809 2.743521 5.511171 6.123811 12 H 5.721846 6.311106 2.530991 5.821632 6.777170 13 H 5.687836 5.678805 3.659582 6.367518 6.707253 14 Cl 4.063801 2.823209 5.904852 5.804489 4.809989 15 H 2.830514 3.128668 3.960426 3.881509 3.885929 16 H 2.141056 3.871618 3.086674 1.807866 3.104672 17 H 3.726789 4.895372 1.794281 3.519219 4.434689 18 H 3.908283 3.949094 3.116019 4.824912 4.783907 11 12 13 14 15 11 N 0.000000 12 H 1.010342 0.000000 13 H 1.009486 1.671276 0.000000 14 Cl 4.076575 5.011833 3.941838 0.000000 15 H 2.871516 3.589772 3.348993 2.383186 0.000000 16 H 3.808736 4.154392 4.665173 4.501236 2.282887 17 H 3.417149 3.699745 4.169031 5.442221 3.805093 18 H 2.119334 2.986908 2.364160 3.418351 2.681050 16 17 18 16 H 0.000000 17 H 2.826059 0.000000 18 H 3.481619 2.512471 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 -1.490863 -1.013619 -0.330185 2 6 0 -1.099732 0.107528 0.280814 3 6 0 1.974566 0.679816 -0.491793 4 6 0 2.712823 -0.438295 -0.451706 5 6 0 0.230840 -2.564542 0.587611 6 6 0 -0.879422 -2.327522 -0.116225 7 1 0 -2.334470 -1.006697 -1.030701 8 1 0 3.541542 -0.591057 0.221772 9 1 0 0.624159 -3.560151 0.738887 10 1 0 -1.427461 -3.153609 -0.583370 11 7 0 2.109796 1.738754 0.443104 12 1 0 2.974706 1.761057 0.964854 13 1 0 1.855441 2.654811 0.103685 14 17 0 -1.939411 1.594046 -0.005728 15 1 0 -0.263285 0.211280 0.973117 16 1 0 0.825827 -1.793047 1.063004 17 1 0 2.553056 -1.271499 -1.112146 18 1 0 1.162622 0.818649 -1.214558 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4196125 1.1366701 0.6686746 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 213.3543807719 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\1st optimise to minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999749 0.000148 0.001589 -0.022366 Ang= 2.57 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) = 0.487014317102E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 1.0018 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 -0.001163939 -0.000883763 -0.000244888 2 6 0.001220277 0.000615181 0.000227350 3 6 0.000609493 0.001787677 0.002103711 4 6 0.003693504 -0.000033628 0.001354273 5 6 0.000278558 -0.000763423 -0.000611299 6 6 -0.000575565 0.000880642 -0.000320954 7 1 0.000194638 0.000238064 -0.000244836 8 1 -0.001180285 -0.000652755 -0.000875483 9 1 0.000447667 0.000080177 0.000754789 10 1 0.000305862 0.000018192 0.000083515 11 7 -0.001221023 0.000320316 -0.001415253 12 1 -0.000027058 -0.000128813 0.000240896 13 1 0.000063459 -0.000006751 0.000237624 14 17 0.000064200 0.000187093 0.000719444 15 1 -0.000038550 -0.000535279 -0.000942990 16 1 -0.000723433 -0.000041531 0.000293933 17 1 -0.001090539 -0.000284075 -0.000690718 18 1 -0.000857265 -0.000797325 -0.000669115 ------------------------------------------------------------------- Cartesian Forces: Max 0.003693504 RMS 0.000893284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001512834 RMS 0.000370221 Search for a local minimum. Step number 29 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 DE= -5.04D-05 DEPred=-4.11D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 2.73D-01 DXNew= 5.0454D+00 8.1836D-01 Trust test= 1.23D+00 RLast= 2.73D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00043 0.00121 0.00366 0.00826 0.01094 Eigenvalues --- 0.01485 0.02162 0.02217 0.02561 0.02783 Eigenvalues --- 0.02917 0.03282 0.03614 0.03851 0.05162 Eigenvalues --- 0.05747 0.06464 0.07712 0.08283 0.09877 Eigenvalues --- 0.10061 0.11632 0.12221 0.13284 0.14256 Eigenvalues --- 0.15615 0.15930 0.16090 0.16377 0.17168 Eigenvalues --- 0.17340 0.20488 0.29287 0.32208 0.33045 Eigenvalues --- 0.33751 0.33831 0.35770 0.36285 0.37202 Eigenvalues --- 0.43388 0.44972 0.47072 0.48114 0.49278 Eigenvalues --- 0.63588 0.70960 0.81140 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-2.46912756D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.35926 -6.39595 5.35788 0.65852 -1.97971 Iteration 1 RMS(Cart)= 0.01692210 RMS(Int)= 0.00067032 Iteration 2 RMS(Cart)= 0.00016411 RMS(Int)= 0.00066070 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00066070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52353 0.00087 -0.00018 0.00049 0.00131 2.52483 R2 2.76829 0.00034 -0.00058 0.00068 0.00074 2.76903 R3 2.07220 -0.00033 0.00053 -0.00044 0.00009 2.07228 R4 3.27141 -0.00023 0.00022 0.00007 0.00029 3.27170 R5 2.06118 -0.00038 -0.00004 0.00027 0.00072 2.06190 R6 5.29800 -0.00015 0.01826 0.02097 0.03910 5.33711 R7 2.53308 -0.00151 -0.00053 0.00007 -0.00109 2.53199 R8 2.68159 -0.00064 -0.00106 0.00113 0.00007 2.68166 R9 5.13138 0.00034 0.01244 0.02079 0.03333 5.16471 R10 2.07088 0.00091 -0.00038 -0.00010 -0.00052 2.07036 R11 2.03853 -0.00110 0.00007 0.00100 0.00107 2.03960 R12 5.24053 0.00011 0.01387 0.00746 0.02063 5.26116 R13 2.03173 0.00075 -0.00040 -0.00038 -0.00120 2.03053 R14 2.52421 -0.00034 0.00043 -0.00048 -0.00028 2.52394 R15 2.04302 -0.00010 0.00007 0.00013 0.00020 2.04322 R16 2.04860 -0.00052 0.00066 -0.00038 -0.00058 2.04803 R17 5.96203 -0.00001 0.02956 0.07180 0.10192 6.06394 R18 2.07095 -0.00030 0.00058 -0.00039 0.00019 2.07114 R19 1.90927 -0.00010 0.00021 -0.00028 -0.00007 1.90920 R20 1.90765 0.00007 0.00000 -0.00003 -0.00004 1.90762 A1 2.16994 -0.00031 0.00050 -0.00154 0.00014 2.17008 A2 2.10868 0.00011 0.00028 0.00039 0.00006 2.10874 A3 2.00432 0.00020 -0.00081 0.00118 -0.00024 2.00409 A4 2.09800 -0.00013 0.00036 -0.00017 -0.00016 2.09785 A5 2.20792 0.00029 -0.00004 -0.00040 -0.00015 2.20777 A6 1.77753 0.00018 -0.00502 0.00042 -0.00377 1.77376 A7 1.97723 -0.00017 -0.00032 0.00057 0.00031 1.97754 A8 1.65622 -0.00053 0.00657 -0.00315 0.00305 1.65926 A9 1.26148 0.00019 -0.00119 0.00325 0.00191 1.26339 A10 2.15349 -0.00005 0.00077 -0.00155 -0.00133 2.15216 A11 1.86903 0.00033 0.00565 0.00857 0.01401 1.88304 A12 2.13348 0.00018 -0.00059 0.00117 0.00106 2.13455 A13 1.42212 -0.00066 -0.00430 -0.01253 -0.01667 1.40546 A14 1.99390 -0.00016 0.00010 0.00033 0.00042 1.99431 A15 1.33569 -0.00013 0.00152 0.00341 0.00468 1.34037 A16 2.16506 0.00038 -0.00019 -0.00115 -0.00023 2.16483 A17 1.61988 -0.00004 -0.00350 -0.01074 -0.01391 1.60597 A18 2.14863 -0.00032 0.00098 0.00115 -0.00059 2.14804 A19 1.68359 -0.00029 0.00334 0.00600 0.00874 1.69233 A20 1.96917 -0.00004 -0.00109 -0.00018 0.00060 1.96977 A21 1.42611 -0.00036 0.00118 0.01290 0.01411 1.44022 A22 2.14067 0.00002 -0.00121 0.00098 0.00088 2.14156 A23 2.16636 0.00037 0.00038 -0.00011 -0.00094 2.16542 A24 1.82884 0.00045 -0.00040 0.01767 0.01751 1.84635 A25 1.97615 -0.00039 0.00084 -0.00087 0.00006 1.97621 A26 1.75690 -0.00047 0.00833 -0.00505 0.00304 1.75994 A27 1.09349 -0.00025 -0.00739 -0.01736 -0.02439 1.06910 A28 2.19326 -0.00023 0.00123 -0.00129 0.00000 2.19326 A29 1.98789 0.00013 -0.00105 0.00099 -0.00012 1.98777 A30 2.10193 0.00010 -0.00017 0.00033 0.00011 2.10204 A31 2.02448 -0.00014 0.00041 -0.00009 0.00031 2.02478 A32 2.01711 -0.00015 0.00000 0.00004 0.00003 2.01714 A33 1.94905 0.00003 0.00036 0.00036 0.00071 1.94976 A34 1.88178 0.00003 0.00109 -0.00255 -0.00116 1.88062 A35 2.07328 0.00052 0.00794 0.02041 0.02850 2.10177 A36 1.66699 0.00011 -0.00198 -0.01695 -0.01929 1.64771 A37 1.78643 -0.00011 -0.00195 -0.00233 -0.00372 1.78271 D1 -3.09984 -0.00072 0.00729 -0.00341 0.00444 -3.09540 D2 0.05075 -0.00052 0.00751 -0.00414 0.00355 0.05431 D3 1.38769 -0.00015 0.00240 0.00019 0.00325 1.39094 D4 0.01717 -0.00046 0.00415 -0.00179 0.00240 0.01957 D5 -3.11542 -0.00027 0.00437 -0.00251 0.00151 -3.11390 D6 -1.77848 0.00010 -0.00074 0.00181 0.00121 -1.77727 D7 -0.14005 -0.00002 -0.00595 -0.01366 -0.02002 -0.16007 D8 2.98614 0.00024 -0.00878 -0.01111 -0.02067 2.96547 D9 3.02480 -0.00026 -0.00299 -0.01519 -0.01809 3.00671 D10 -0.13219 0.00000 -0.00582 -0.01264 -0.01874 -0.15093 D11 1.51508 0.00021 -0.00714 0.00757 0.00117 1.51625 D12 -1.61805 0.00039 -0.00694 0.00689 0.00034 -1.61771 D13 -0.08730 -0.00007 0.00008 0.00454 0.00455 -0.08275 D14 -1.96648 -0.00018 -0.00021 -0.00982 -0.01072 -1.97720 D15 2.18269 0.00008 -0.00150 -0.00879 -0.01059 2.17210 D16 0.21214 0.00009 0.00062 -0.01023 -0.00990 0.20224 D17 -0.11898 0.00003 -0.00035 0.00115 0.00107 -0.11791 D18 1.62183 -0.00029 0.00194 0.00082 0.00204 1.62387 D19 3.05186 -0.00074 0.00060 0.00918 0.00984 3.06171 D20 -1.70677 0.00064 0.00181 0.01148 0.01290 -1.69388 D21 0.03404 0.00032 0.00410 0.01115 0.01386 0.04791 D22 1.46407 -0.00013 0.00276 0.01951 0.02167 1.48574 D23 3.10000 0.00055 -0.00369 0.00188 -0.00154 3.09846 D24 -1.44237 0.00022 -0.00140 0.00155 -0.00058 -1.44295 D25 -0.01234 -0.00022 -0.00274 0.00992 0.00723 -0.00511 D26 0.33141 0.00031 -0.00165 0.00320 0.00186 0.33327 D27 2.66204 0.00003 -0.00066 0.00371 0.00336 2.66540 D28 2.16225 0.00028 0.00323 0.00539 0.00796 2.17021 D29 -1.79030 0.00001 0.00421 0.00589 0.00946 -1.78084 D30 -2.88196 -0.00016 0.00142 0.00256 0.00432 -2.87764 D31 -0.55133 -0.00043 0.00240 0.00307 0.00581 -0.54551 D32 -1.87443 -0.00003 -0.00125 -0.01180 -0.01102 -1.88545 D33 2.27219 0.00019 0.00207 -0.00697 -0.00524 2.26695 D34 0.22026 0.00010 0.00085 -0.01068 -0.01012 0.21014 D35 1.69549 0.00028 0.00756 0.01633 0.02365 1.71914 D36 -1.37524 0.00075 0.00447 0.01708 0.02133 -1.35391 D37 -0.08294 -0.00002 0.00021 0.00426 0.00435 -0.07859 D38 1.86592 -0.00024 -0.00298 -0.00716 -0.01046 1.85546 D39 -2.24030 0.00011 -0.00329 -0.00935 -0.01193 -2.25223 D40 -0.28185 0.00007 -0.00211 -0.00938 -0.01122 -0.29307 D41 -1.45073 0.00017 0.00143 0.00528 0.00763 -1.44310 D42 1.71716 -0.00053 0.00231 0.01252 0.01553 1.73269 D43 0.08424 -0.00006 -0.00134 0.00062 0.00024 0.08449 D44 3.10916 0.00047 -0.00598 0.00512 -0.00147 3.10769 D45 -0.01610 0.00019 -0.00297 0.00241 -0.00078 -0.01688 D46 -0.03099 0.00021 -0.00437 0.00345 -0.00113 -0.03212 D47 3.12694 -0.00007 -0.00136 0.00073 -0.00044 3.12650 D48 -1.19562 0.00023 0.00547 0.01339 0.01748 -1.17815 D49 1.96230 -0.00005 0.00847 0.01068 0.01817 1.98047 D50 -1.46158 -0.00021 0.00547 -0.00820 -0.00329 -1.46487 D51 1.68134 -0.00044 0.00694 -0.00974 -0.00298 1.67836 D52 0.10579 0.00002 0.00091 0.00330 0.00382 0.10961 D53 1.87162 0.00033 -0.00112 -0.01281 -0.01458 1.85703 D54 -2.17521 0.00032 0.00347 -0.00625 -0.00402 -2.17923 D55 -0.24216 0.00010 0.00136 -0.00489 -0.00550 -0.24766 Item Value Threshold Converged? Maximum Force 0.001513 0.000450 NO RMS Force 0.000370 0.000300 NO Maximum Displacement 0.076636 0.001800 NO RMS Displacement 0.016938 0.001200 NO Predicted change in Energy=-2.807957D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.743863 -0.713861 -0.405189 2 6 0 0.560723 -0.892016 -0.631985 3 6 0 2.221732 0.437154 1.807857 4 6 0 1.744020 1.637049 2.164657 5 6 0 -0.762414 1.771699 -0.218852 6 6 0 -1.391303 0.595499 -0.288908 7 1 0 -1.420931 -1.571846 -0.315823 8 1 0 2.299973 2.558241 2.079639 9 1 0 -1.290022 2.713880 -0.164364 10 1 0 -2.486288 0.549779 -0.277344 11 7 0 3.465088 0.258266 1.147678 12 1 0 4.117388 1.026780 1.215560 13 1 0 3.917521 -0.630505 1.303929 14 17 0 1.202071 -2.489334 -0.818215 15 1 0 1.318030 -0.110663 -0.712614 16 1 0 0.315458 1.884392 -0.212139 17 1 0 0.771316 1.775188 2.599783 18 1 0 1.646934 -0.485670 1.943197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336084 0.000000 3 C 3.875198 3.237047 0.000000 4 C 4.280240 3.951907 1.339874 0.000000 5 C 2.492604 3.002790 3.846256 3.461424 0.000000 6 C 1.465306 2.478065 4.180372 4.115223 1.335611 7 H 1.096606 2.118744 4.670662 5.144580 3.409155 8 H 5.113312 4.720399 2.139859 1.079308 3.908954 9 H 3.479324 4.080001 4.626613 3.973577 1.081223 10 H 2.156194 3.389516 5.150358 5.004101 2.113824 11 N 4.590392 3.595231 1.419075 2.428449 4.693577 12 H 5.411878 4.443542 2.071711 2.627944 5.140516 13 H 4.965535 3.883845 2.066287 3.256802 5.476426 14 Cl 2.666375 1.731310 4.062056 5.120379 4.730205 15 H 2.170198 1.091113 2.733049 3.393325 2.848742 16 H 2.812535 2.818665 3.131894 2.784084 1.083768 17 H 4.185809 4.195552 2.126308 1.074509 3.208901 18 H 3.359003 2.824276 1.095589 2.136448 3.946534 6 7 8 9 10 6 C 0.000000 7 H 2.167714 0.000000 8 H 4.804986 6.053179 0.000000 9 H 2.124455 4.290399 4.236488 0.000000 10 H 1.096000 2.374396 5.700665 2.475308 0.000000 11 N 5.075632 5.418886 2.741520 5.510224 6.126544 12 H 5.726701 6.306422 2.528834 5.830144 6.787107 13 H 5.676604 5.657631 3.658728 6.360763 6.700915 14 Cl 4.064720 2.823884 5.922918 5.806159 4.809651 15 H 2.831726 3.129601 3.985466 3.883369 3.885675 16 H 2.140134 3.869287 3.105578 1.807733 3.104066 17 H 3.796462 4.950691 1.794579 3.573622 4.515692 18 H 3.922002 3.961659 3.116163 4.827489 4.804839 11 12 13 14 15 11 N 0.000000 12 H 1.010305 0.000000 13 H 1.009467 1.671631 0.000000 14 Cl 4.066361 4.999837 3.915663 0.000000 15 H 2.864727 3.584416 3.330772 2.383836 0.000000 16 H 3.796519 4.150722 4.647368 4.503654 2.288203 17 H 3.415563 3.697619 4.167158 5.482191 3.850625 18 H 2.119428 2.986654 2.363304 3.440635 2.702248 16 17 18 16 H 0.000000 17 H 2.850726 0.000000 18 H 3.469222 2.511831 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 -1.499254 -1.008982 -0.331780 2 6 0 -1.104047 0.110783 0.280640 3 6 0 1.989131 0.671108 -0.491861 4 6 0 2.740979 -0.437131 -0.449523 5 6 0 0.216635 -2.569102 0.581907 6 6 0 -0.898795 -2.327385 -0.111811 7 1 0 -2.339178 -0.997412 -1.036719 8 1 0 3.564918 -0.582469 0.232317 9 1 0 0.601448 -3.567068 0.740107 10 1 0 -1.460922 -3.152250 -0.564388 11 7 0 2.103156 1.726621 0.449768 12 1 0 2.963584 1.757791 0.978360 13 1 0 1.837927 2.640843 0.113799 14 17 0 -1.935313 1.601610 -0.008954 15 1 0 -0.269433 0.210005 0.976414 16 1 0 0.824483 -1.798710 1.041876 17 1 0 2.603567 -1.264934 -1.120664 18 1 0 1.183946 0.804741 -1.222705 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4187461 1.1296598 0.6660682 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 213.1608157442 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\1st optimise to minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000258 0.001049 0.001486 Ang= -0.21 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) = 0.486670748139E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 1.0018 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 -0.000404850 -0.000848461 -0.000395720 2 6 0.000413953 0.000905147 0.000401464 3 6 0.001150820 0.001285266 0.001891333 4 6 0.003837324 0.000597902 0.001868467 5 6 0.000307645 -0.000708550 -0.000610198 6 6 -0.000557561 0.000565779 -0.000370130 7 1 0.000259531 0.000280442 -0.000270685 8 1 -0.001412123 -0.000808603 -0.000946379 9 1 0.000426983 -0.000010946 0.000792327 10 1 0.000362735 -0.000015059 0.000101078 11 7 -0.001254203 0.000171890 -0.001608584 12 1 -0.000036471 -0.000145470 0.000231084 13 1 0.000095378 0.000016270 0.000235566 14 17 0.000014514 0.000317377 0.000795482 15 1 -0.000195662 -0.000713152 -0.000891436 16 1 -0.000515125 0.000035950 0.000329001 17 1 -0.001513387 -0.000075465 -0.000810975 18 1 -0.000979500 -0.000850317 -0.000741695 ------------------------------------------------------------------- Cartesian Forces: Max 0.003837324 RMS 0.000920333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001342984 RMS 0.000370359 Search for a local minimum. Step number 30 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 28 29 30 DE= -3.44D-05 DEPred=-2.81D-05 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.50D-01 DXNew= 5.0454D+00 4.5075D-01 Trust test= 1.22D+00 RLast= 1.50D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00027 0.00145 0.00369 0.00827 0.01048 Eigenvalues --- 0.01428 0.02160 0.02216 0.02506 0.02753 Eigenvalues --- 0.02915 0.03244 0.03610 0.03856 0.05126 Eigenvalues --- 0.05841 0.06459 0.07633 0.08373 0.09532 Eigenvalues --- 0.10021 0.11618 0.12174 0.12999 0.14292 Eigenvalues --- 0.15477 0.15931 0.16084 0.16384 0.17299 Eigenvalues --- 0.17330 0.20459 0.29273 0.32225 0.32871 Eigenvalues --- 0.33752 0.33825 0.35774 0.36245 0.37214 Eigenvalues --- 0.44700 0.46389 0.47288 0.48344 0.49607 Eigenvalues --- 0.63468 0.69624 0.79348 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-2.95070723D-05. DidBck=F Rises=F RFO-DIIS coefs: 3.13237 2.67697 -9.43282 4.62349 0.00000 Iteration 1 RMS(Cart)= 0.09352613 RMS(Int)= 0.02482317 Iteration 2 RMS(Cart)= 0.02324347 RMS(Int)= 0.00240973 Iteration 3 RMS(Cart)= 0.00202231 RMS(Int)= 0.00138889 Iteration 4 RMS(Cart)= 0.00000245 RMS(Int)= 0.00138889 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00138889 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52483 -0.00011 0.00164 -0.00162 -0.00143 2.52340 R2 2.76903 0.00004 0.00028 0.00040 -0.00016 2.76887 R3 2.07228 -0.00040 0.00021 -0.00016 0.00005 2.07234 R4 3.27170 -0.00037 0.00189 0.00018 0.00207 3.27378 R5 2.06190 -0.00057 0.00042 0.00068 -0.00007 2.06184 R6 5.33711 -0.00021 0.05994 0.01977 0.08074 5.41785 R7 2.53199 -0.00070 -0.00269 0.00194 0.00020 2.53220 R8 2.68166 -0.00052 -0.00054 0.00093 0.00039 2.68206 R9 5.16471 0.00031 0.04310 0.01216 0.05500 5.21971 R10 2.07036 0.00098 -0.00109 -0.00011 -0.00092 2.06944 R11 2.03960 -0.00134 0.00314 -0.00013 0.00300 2.04260 R12 5.26116 0.00001 -0.01940 -0.00782 -0.02360 5.23756 R13 2.03053 0.00104 -0.00276 0.00030 -0.00136 2.02917 R14 2.52394 -0.00024 0.00029 -0.00059 -0.00010 2.52384 R15 2.04322 -0.00018 0.00072 -0.00019 0.00052 2.04374 R16 2.04803 -0.00041 0.00081 -0.00031 0.00336 2.05138 R17 6.06394 -0.00004 0.37723 0.13692 0.51013 6.57407 R18 2.07114 -0.00036 0.00066 -0.00001 0.00065 2.07179 R19 1.90920 -0.00012 0.00004 0.00010 0.00014 1.90934 R20 1.90762 0.00006 0.00022 0.00021 0.00043 1.90804 A1 2.17008 -0.00021 -0.00437 0.00067 -0.00542 2.16466 A2 2.10874 0.00004 0.00296 -0.00022 0.00368 2.11242 A3 2.00409 0.00018 0.00113 -0.00057 0.00149 2.00558 A4 2.09785 -0.00021 0.00043 -0.00062 0.00031 2.09816 A5 2.20777 0.00041 -0.00068 -0.00006 -0.00155 2.20622 A6 1.77376 0.00029 -0.02357 -0.00989 -0.03348 1.74028 A7 1.97754 -0.00020 0.00026 0.00068 0.00125 1.97879 A8 1.65926 -0.00061 0.01065 0.00632 0.01702 1.67628 A9 1.26339 0.00018 0.01608 0.00506 0.02093 1.28432 A10 2.15216 0.00015 -0.00243 0.00103 0.00077 2.15293 A11 1.88304 0.00030 0.08102 0.03437 0.11505 1.99809 A12 2.13455 0.00008 0.00094 -0.00058 -0.00093 2.13362 A13 1.40546 -0.00070 -0.10381 -0.04332 -0.14711 1.25834 A14 1.99431 -0.00026 0.00143 -0.00043 0.00030 1.99461 A15 1.34037 -0.00016 0.02414 0.00861 0.03303 1.37340 A16 2.16483 0.00047 -0.00339 0.00132 -0.00381 2.16102 A17 1.60597 -0.00018 -0.07381 -0.02994 -0.10467 1.50130 A18 2.14804 -0.00038 0.00626 -0.00278 0.00685 2.15490 A19 1.69233 -0.00035 0.02909 0.00741 0.03720 1.72953 A20 1.96977 -0.00006 -0.00468 0.00142 -0.00441 1.96536 A21 1.44022 -0.00033 0.07976 0.02710 0.10798 1.54820 A22 2.14156 0.00000 -0.00101 0.00041 -0.00303 2.13852 A23 2.16542 0.00037 0.00054 -0.00060 0.00411 2.16953 A24 1.84635 0.00046 0.07924 0.02572 0.10224 1.94859 A25 1.97621 -0.00036 0.00047 0.00019 -0.00108 1.97513 A26 1.75994 -0.00051 0.01075 0.00932 0.02004 1.77998 A27 1.06910 -0.00020 -0.10878 -0.04109 -0.14990 0.91919 A28 2.19326 -0.00021 -0.00103 0.00102 -0.00071 2.19254 A29 1.98777 0.00009 -0.00033 -0.00130 -0.00123 1.98654 A30 2.10204 0.00013 0.00130 0.00025 0.00193 2.10398 A31 2.02478 -0.00014 0.00039 0.00039 0.00083 2.02561 A32 2.01714 -0.00011 -0.00110 0.00111 0.00005 2.01719 A33 1.94976 0.00001 0.00147 0.00041 0.00194 1.95170 A34 1.88062 0.00009 -0.01321 -0.00400 -0.01698 1.86364 A35 2.10177 0.00051 0.12707 0.04902 0.17704 2.27881 A36 1.64771 0.00004 -0.10454 -0.03646 -0.14147 1.50624 A37 1.78271 -0.00012 -0.02078 -0.00753 -0.02920 1.75351 D1 -3.09540 -0.00071 0.01149 0.00791 0.01889 -3.07651 D2 0.05431 -0.00053 0.01058 0.00762 0.01769 0.07199 D3 1.39094 -0.00008 0.01376 0.00687 0.01976 1.41070 D4 0.01957 -0.00049 0.00597 0.00246 0.00854 0.02812 D5 -3.11390 -0.00031 0.00506 0.00216 0.00734 -3.10656 D6 -1.77727 0.00014 0.00824 0.00142 0.00942 -1.76785 D7 -0.16007 -0.00005 -0.09603 -0.03797 -0.13381 -0.29388 D8 2.96547 0.00020 -0.09502 -0.04046 -0.13446 2.83102 D9 3.00671 -0.00026 -0.09085 -0.03281 -0.12407 2.88264 D10 -0.15093 -0.00001 -0.08984 -0.03530 -0.12472 -0.27565 D11 1.51625 0.00030 0.00045 -0.00331 -0.00327 1.51298 D12 -1.61771 0.00048 -0.00041 -0.00359 -0.00440 -1.62211 D13 -0.08275 -0.00007 0.01855 0.00562 0.02369 -0.05906 D14 -1.97720 -0.00027 -0.04869 -0.01596 -0.06356 -2.04076 D15 2.17210 0.00006 -0.04619 -0.01488 -0.06089 2.11120 D16 0.20224 0.00009 -0.04336 -0.01346 -0.05677 0.14547 D17 -0.11791 0.00005 0.00043 0.00103 0.00119 -0.11672 D18 1.62387 -0.00043 -0.01485 -0.01046 -0.02521 1.59866 D19 3.06171 -0.00092 0.03126 0.00252 0.03452 3.09622 D20 -1.69388 0.00067 0.07742 0.03178 0.11119 -1.58269 D21 0.04791 0.00019 0.06215 0.02029 0.08479 0.13270 D22 1.48574 -0.00030 0.10825 0.03327 0.14452 1.63026 D23 3.09846 0.00066 -0.00174 0.00058 -0.00125 3.09721 D24 -1.44295 0.00018 -0.01701 -0.01091 -0.02764 -1.47059 D25 -0.00511 -0.00032 0.02909 0.00207 0.03208 0.02698 D26 0.33327 0.00035 0.01207 -0.00266 0.00864 0.34192 D27 2.66540 0.00007 0.01381 -0.00030 0.01272 2.67812 D28 2.17021 0.00027 0.04362 0.01095 0.05637 2.22658 D29 -1.78084 -0.00001 0.04537 0.01330 0.06044 -1.72040 D30 -2.87764 -0.00020 0.01408 -0.00225 0.01085 -2.86679 D31 -0.54551 -0.00048 0.01583 0.00011 0.01492 -0.53059 D32 -1.88545 0.00009 -0.04909 -0.01227 -0.06510 -1.95054 D33 2.26695 0.00012 -0.01479 -0.00157 -0.01464 2.25232 D34 0.21014 0.00010 -0.04477 -0.01373 -0.05838 0.15176 D35 1.71914 0.00024 0.12732 0.05133 0.17840 1.89755 D36 -1.35391 0.00078 0.12543 0.05086 0.17615 -1.17776 D37 -0.07859 -0.00002 0.01756 0.00536 0.02254 -0.05604 D38 1.85546 -0.00031 -0.04608 -0.01599 -0.05966 1.79580 D39 -2.25223 0.00009 -0.05916 -0.01889 -0.07738 -2.32961 D40 -0.29307 0.00003 -0.05566 -0.01601 -0.06969 -0.36276 D41 -1.44310 0.00032 0.03702 0.01768 0.05505 -1.38804 D42 1.73269 -0.00056 0.06498 0.01901 0.08507 1.81776 D43 0.08449 -0.00005 0.00098 -0.00011 -0.00009 0.08439 D44 3.10769 0.00045 -0.00185 -0.00498 -0.00575 3.10194 D45 -0.01688 0.00019 -0.00291 -0.00233 -0.00503 -0.02191 D46 -0.03212 0.00019 -0.00340 -0.00467 -0.00872 -0.04083 D47 3.12650 -0.00008 -0.00446 -0.00202 -0.00800 3.11850 D48 -1.17815 0.00015 0.07964 0.02913 0.11232 -1.06583 D49 1.98047 -0.00012 0.07858 0.03178 0.11303 2.09350 D50 -1.46487 -0.00022 -0.01112 -0.00046 -0.00900 -1.47387 D51 1.67836 -0.00046 -0.01253 -0.00018 -0.01172 1.66664 D52 0.10961 0.00005 0.02111 0.00624 0.02855 0.13816 D53 1.85703 0.00028 -0.06189 -0.01888 -0.08236 1.77467 D54 -2.17923 0.00023 -0.01598 -0.00146 -0.01664 -2.19587 D55 -0.24766 0.00008 -0.02228 -0.00594 -0.02635 -0.27402 Item Value Threshold Converged? Maximum Force 0.001343 0.000450 NO RMS Force 0.000370 0.000300 NO Maximum Displacement 0.458312 0.001800 NO RMS Displacement 0.110274 0.001200 NO Predicted change in Energy=-7.835332D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.714564 -0.740908 -0.422457 2 6 0 0.594265 -0.906865 -0.628674 3 6 0 2.178382 0.485958 1.843274 4 6 0 1.812181 1.700074 2.276134 5 6 0 -0.766560 1.740459 -0.198113 6 6 0 -1.377022 0.564907 -0.368797 7 1 0 -1.383419 -1.603029 -0.312980 8 1 0 2.412460 2.590060 2.149920 9 1 0 -1.302307 2.679929 -0.201987 10 1 0 -2.464308 0.515563 -0.500521 11 7 0 3.332466 0.255680 1.049909 12 1 0 4.036731 0.979879 1.070153 13 1 0 3.738760 -0.665317 1.128453 14 17 0 1.259523 -2.500231 -0.769578 15 1 0 1.340940 -0.116443 -0.719007 16 1 0 0.301205 1.858389 -0.041977 17 1 0 0.918122 1.882081 2.842312 18 1 0 1.568579 -0.406156 2.020800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335328 0.000000 3 C 3.873999 3.249601 0.000000 4 C 4.430037 4.088687 1.339981 0.000000 5 C 2.492031 3.007583 3.796540 3.573994 0.000000 6 C 1.465224 2.473787 4.188125 4.295961 1.335560 7 H 1.096633 2.120269 4.658296 5.275022 3.401856 8 H 5.243162 4.822333 2.139175 1.080897 4.042431 9 H 3.477956 4.079723 4.594758 4.098931 1.081501 10 H 2.155555 3.375588 5.200847 5.234619 2.115223 11 N 4.420351 3.415684 1.419284 2.429232 4.534771 12 H 5.269136 4.277427 2.072470 2.630911 5.025792 13 H 4.716263 3.610220 2.066684 3.259441 5.276879 14 Cl 2.666970 1.732407 4.072913 5.217696 4.734452 15 H 2.168639 1.091077 2.762151 3.534498 2.856742 16 H 2.816540 2.841959 2.993581 2.771597 1.085545 17 H 4.494936 4.464397 2.129669 1.073790 3.478850 18 H 3.360700 2.867003 1.095100 2.135590 3.870970 6 7 8 9 10 6 C 0.000000 7 H 2.168664 0.000000 8 H 4.980498 6.169001 0.000000 9 H 2.122905 4.285164 4.397618 0.000000 10 H 1.096346 2.385775 5.925473 2.474641 0.000000 11 N 4.928248 5.248985 2.739665 5.378229 6.006160 12 H 5.617072 6.161371 2.529196 5.745767 6.704186 13 H 5.470506 5.403124 3.660594 6.194603 6.521203 14 Cl 4.062888 2.828179 5.980283 5.806822 4.799408 15 H 2.823864 3.130005 4.087060 3.882495 3.863558 16 H 2.143911 3.859121 3.130040 1.808807 3.108296 17 H 4.160992 5.234401 1.792675 3.851574 4.948003 18 H 3.915317 3.948838 3.115464 4.765154 4.844667 11 12 13 14 15 11 N 0.000000 12 H 1.010378 0.000000 13 H 1.009693 1.672979 0.000000 14 Cl 3.899060 4.817537 3.621608 0.000000 15 H 2.689557 3.416183 3.076347 2.385713 0.000000 16 H 3.598533 3.995343 4.422193 4.521653 2.332249 17 H 3.418617 3.698680 4.169238 5.689197 4.105590 18 H 2.119423 2.986067 2.360749 3.502409 2.764470 16 17 18 16 H 0.000000 17 H 2.949622 0.000000 18 H 3.315034 2.516745 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 -1.420957 -1.111542 -0.333842 2 6 0 -1.113429 0.034532 0.278564 3 6 0 1.953669 0.784636 -0.489655 4 6 0 2.903845 -0.159638 -0.457074 5 6 0 0.427414 -2.534846 0.542483 6 6 0 -0.749271 -2.387095 -0.071767 7 1 0 -2.239729 -1.161631 -1.061654 8 1 0 3.703982 -0.183100 0.269266 9 1 0 0.861484 -3.505111 0.742013 10 1 0 -1.311653 -3.262729 -0.416682 11 7 0 1.811537 1.783396 0.508665 12 1 0 2.623485 1.953016 1.085581 13 1 0 1.379950 2.644401 0.205545 14 17 0 -2.036151 1.466446 -0.036783 15 1 0 -0.301527 0.190755 0.990505 16 1 0 1.043934 -1.711602 0.889732 17 1 0 2.988414 -0.940103 -1.189704 18 1 0 1.177826 0.806470 -1.262205 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4474756 1.1213532 0.6701842 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 213.3871905033 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\1st optimise to minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999170 -0.001822 0.005886 -0.040254 Ang= -4.67 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) = 0.483819307440E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 1.0018 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 -0.000932860 -0.001211752 -0.000411464 2 6 0.000687535 0.000565888 0.000308979 3 6 0.000983725 0.001481283 0.002142949 4 6 0.006108572 0.000657635 0.002672673 5 6 0.000489289 -0.000601232 -0.000366575 6 6 -0.000344540 0.001143202 -0.000320105 7 1 0.000340938 0.000368115 -0.000356913 8 1 -0.002088897 -0.001022010 -0.001115985 9 1 0.000470576 0.000008039 0.000968979 10 1 0.000530068 0.000057100 0.000130230 11 7 -0.001478557 0.000584301 -0.001868244 12 1 -0.000090134 -0.000237186 0.000266095 13 1 0.000152032 0.000040326 0.000311107 14 17 0.000004052 0.000495627 0.001044085 15 1 0.000034822 -0.000715475 -0.001217752 16 1 -0.001279484 -0.000419963 0.000048636 17 1 -0.002333517 -0.000208338 -0.001543784 18 1 -0.001253621 -0.000985561 -0.000692912 ------------------------------------------------------------------- Cartesian Forces: Max 0.006108572 RMS 0.001284635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001871262 RMS 0.000487705 Search for a local minimum. Step number 31 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 30 31 DE= -2.85D-04 DEPred=-7.84D-05 R= 3.64D+00 TightC=F SS= 1.41D+00 RLast= 8.24D-01 DXNew= 5.0454D+00 2.4733D+00 Trust test= 3.64D+00 RLast= 8.24D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00017 0.00158 0.00369 0.00821 0.00960 Eigenvalues --- 0.01360 0.02157 0.02219 0.02379 0.02701 Eigenvalues --- 0.02875 0.03020 0.03611 0.03830 0.04738 Eigenvalues --- 0.05491 0.06216 0.06506 0.07715 0.09334 Eigenvalues --- 0.10151 0.11088 0.11766 0.12388 0.13703 Eigenvalues --- 0.14302 0.15906 0.16075 0.16378 0.16433 Eigenvalues --- 0.17293 0.20290 0.28704 0.31146 0.32994 Eigenvalues --- 0.33752 0.33808 0.35723 0.35834 0.37174 Eigenvalues --- 0.37846 0.44910 0.46714 0.47674 0.49087 Eigenvalues --- 0.63175 0.69485 0.77782 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-8.27577087D-05. EnCoef did 100 forward-backward iterations DidBck=F Rises=F En-DIIS coefs: 0.82704 0.00000 0.00000 0.00187 0.17110 Iteration 1 RMS(Cart)= 0.14006175 RMS(Int)= 0.10529306 Iteration 2 RMS(Cart)= 0.08939131 RMS(Int)= 0.05531664 Iteration 3 RMS(Cart)= 0.02905266 RMS(Int)= 0.02822047 Iteration 4 RMS(Cart)= 0.01933102 RMS(Int)= 0.01321897 Iteration 5 RMS(Cart)= 0.00499908 RMS(Int)= 0.01211668 Iteration 6 RMS(Cart)= 0.00004591 RMS(Int)= 0.01211665 Iteration 7 RMS(Cart)= 0.00000084 RMS(Int)= 0.01211665 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52340 0.00030 0.00021 -0.00300 -0.01478 2.50862 R2 2.76887 0.00035 0.00008 0.00048 -0.00574 2.76314 R3 2.07234 -0.00053 -0.00016 -0.00147 -0.00163 2.07071 R4 3.27378 -0.00054 -0.00056 0.00553 0.00497 3.27874 R5 2.06184 -0.00041 -0.00029 -0.00266 -0.01108 2.05076 R6 5.41785 -0.00018 -0.02035 0.37087 0.35743 5.77528 R7 2.53220 -0.00109 0.00000 -0.00129 0.00620 2.53840 R8 2.68206 -0.00049 -0.00008 0.00180 0.00173 2.68379 R9 5.21971 0.00042 -0.01149 0.30956 0.29917 5.51887 R10 2.06944 0.00123 0.00068 0.00069 0.00191 2.07135 R11 2.04260 -0.00187 -0.00135 0.00361 0.00227 2.04487 R12 5.23756 0.00038 0.01276 0.11710 0.16437 5.40193 R13 2.02917 0.00118 0.00097 0.00066 0.01755 2.04672 R14 2.52384 -0.00060 -0.00002 -0.00131 -0.00224 2.52160 R15 2.04374 -0.00023 -0.00017 0.00158 0.00141 2.04515 R16 2.05138 -0.00085 -0.00087 0.00831 0.04048 2.09186 R17 6.57407 -0.00038 -0.15227 1.42409 1.23498 7.80905 R18 2.07179 -0.00054 -0.00030 0.00012 -0.00018 2.07162 R19 1.90934 -0.00023 0.00009 0.00076 0.00084 1.91018 R20 1.90804 0.00005 0.00005 0.00231 0.00236 1.91040 A1 2.16466 -0.00028 0.00119 -0.01915 -0.03110 2.13355 A2 2.11242 0.00006 -0.00085 0.01236 0.01834 2.13075 A3 2.00558 0.00024 -0.00025 0.00649 0.01275 2.01832 A4 2.09816 -0.00012 -0.00021 0.00055 0.00532 2.10348 A5 2.20622 0.00034 0.00072 -0.00240 -0.00829 2.19793 A6 1.74028 0.00024 0.01177 -0.05936 -0.04895 1.69133 A7 1.97879 -0.00022 -0.00052 0.00186 0.00297 1.98177 A8 1.67628 -0.00076 -0.00689 0.02000 0.01319 1.68948 A9 1.28432 0.00027 -0.00642 0.04812 0.04029 1.32461 A10 2.15293 -0.00004 0.00031 0.00199 0.02498 2.17791 A11 1.99809 0.00039 -0.03406 0.28899 0.24760 2.24569 A12 2.13362 0.00015 -0.00010 -0.00330 -0.01645 2.11717 A13 1.25834 -0.00083 0.04239 -0.37699 -0.32970 0.92865 A14 1.99461 -0.00015 -0.00041 0.00059 -0.00968 1.98493 A15 1.37340 -0.00015 -0.01057 0.07709 0.06748 1.44088 A16 2.16102 0.00057 0.00180 -0.00600 -0.02063 2.14039 A17 1.50130 -0.00015 0.03079 -0.27592 -0.25081 1.25050 A18 2.15490 -0.00056 -0.00265 0.01580 0.04571 2.20061 A19 1.72953 -0.00037 -0.01248 0.09369 0.08351 1.81304 A20 1.96536 0.00007 0.00118 -0.01241 -0.02803 1.93733 A21 1.54820 -0.00069 -0.03369 0.25458 0.23076 1.77895 A22 2.13852 0.00009 0.00086 -0.00640 -0.02241 2.11611 A23 2.16953 0.00035 -0.00061 0.01487 0.03894 2.20847 A24 1.94859 0.00049 -0.03028 0.27700 0.22224 2.17083 A25 1.97513 -0.00044 -0.00025 -0.00848 -0.01680 1.95833 A26 1.77998 -0.00059 -0.00748 0.03172 0.02267 1.80264 A27 0.91919 -0.00026 0.04478 -0.39729 -0.34422 0.57498 A28 2.19254 -0.00010 -0.00013 -0.00577 -0.01769 2.17485 A29 1.98654 0.00009 0.00040 -0.00127 0.00495 1.99149 A30 2.10398 0.00001 -0.00025 0.00723 0.01286 2.11684 A31 2.02561 -0.00017 -0.00061 -0.00237 -0.00300 2.02261 A32 2.01719 -0.00016 -0.00035 -0.00499 -0.00537 2.01183 A33 1.95170 0.00001 -0.00119 -0.00073 -0.00195 1.94975 A34 1.86364 0.00001 0.00502 -0.03943 -0.03444 1.82920 A35 2.27881 0.00069 -0.05262 0.47335 0.41143 2.69024 A36 1.50624 0.00030 0.04406 -0.33792 -0.29597 1.21026 A37 1.75351 -0.00015 0.00912 -0.06953 -0.06527 1.68825 D1 -3.07651 -0.00099 -0.00921 0.00956 -0.00296 -3.07947 D2 0.07199 -0.00069 -0.00882 0.00602 -0.00419 0.06780 D3 1.41070 -0.00019 -0.00840 0.02322 0.01079 1.42149 D4 0.02812 -0.00067 -0.00465 -0.00066 -0.00324 0.02488 D5 -3.10656 -0.00037 -0.00426 -0.00420 -0.00447 -3.11104 D6 -1.76785 0.00013 -0.00384 0.01300 0.01051 -1.75734 D7 -0.29388 -0.00005 0.04098 -0.33702 -0.28931 -0.58319 D8 2.83102 0.00026 0.04258 -0.32347 -0.26930 2.56172 D9 2.88264 -0.00035 0.03668 -0.32752 -0.28923 2.59341 D10 -0.27565 -0.00004 0.03828 -0.31397 -0.26922 -0.54487 D11 1.51298 0.00032 0.00256 0.02000 0.01888 1.53186 D12 -1.62211 0.00060 0.00293 0.01667 0.01771 -1.60440 D13 -0.05906 -0.00008 -0.00758 0.05962 0.04913 -0.00993 D14 -2.04076 -0.00018 0.02065 -0.15101 -0.12183 -2.16260 D15 2.11120 0.00009 0.02020 -0.14316 -0.11957 1.99163 D16 0.14547 0.00012 0.01838 -0.13921 -0.11970 0.02577 D17 -0.11672 0.00013 0.00000 0.01407 0.00886 -0.10787 D18 1.59866 -0.00040 0.00630 -0.05729 -0.04794 1.55072 D19 3.09622 -0.00126 -0.01372 0.06321 0.05296 -3.13400 D20 -1.58269 0.00095 -0.03061 0.31038 0.29178 -1.29091 D21 0.13270 0.00042 -0.02431 0.23902 0.23499 0.36768 D22 1.63026 -0.00044 -0.04433 0.35952 0.33588 1.96614 D23 3.09721 0.00082 0.00326 0.02700 0.02748 3.12469 D24 -1.47059 0.00029 0.00956 -0.04436 -0.02932 -1.49991 D25 0.02698 -0.00058 -0.01046 0.07614 0.07158 0.09855 D26 0.34192 0.00037 -0.00191 0.03061 0.02320 0.36512 D27 2.67812 0.00002 -0.00485 0.02108 0.01074 2.68886 D28 2.22658 0.00036 -0.01610 0.15689 0.15436 2.38094 D29 -1.72040 0.00001 -0.01905 0.14736 0.14190 -1.57850 D30 -2.86679 -0.00025 -0.00492 0.01846 0.00544 -2.86136 D31 -0.53059 -0.00061 -0.00786 0.00893 -0.00702 -0.53761 D32 -1.95054 0.00001 0.01930 -0.18231 -0.19552 -2.14606 D33 2.25232 0.00038 0.00634 -0.02249 -0.00532 2.24699 D34 0.15176 0.00013 0.01880 -0.14396 -0.12466 0.02709 D35 1.89755 0.00034 -0.05393 0.44475 0.38209 2.27964 D36 -1.17776 0.00096 -0.05098 0.45652 0.39739 -0.78037 D37 -0.05604 -0.00004 -0.00722 0.05678 0.04668 -0.00936 D38 1.79580 -0.00031 0.01936 -0.13177 -0.09228 1.70351 D39 -2.32961 0.00023 0.02487 -0.17598 -0.15184 -2.48145 D40 -0.36276 0.00017 0.02425 -0.14282 -0.10396 -0.46672 D41 -1.38804 0.00047 -0.01710 0.14478 0.12022 -1.26783 D42 1.81776 -0.00081 -0.02944 0.18891 0.16011 1.97787 D43 0.08439 -0.00012 -0.00174 -0.01858 -0.02818 0.05622 D44 3.10194 0.00057 0.00421 0.01184 0.02790 3.12984 D45 -0.02191 0.00024 0.00251 -0.00247 0.00662 -0.01529 D46 -0.04083 0.00024 0.00452 -0.00045 0.00209 -0.03875 D47 3.11850 -0.00009 0.00282 -0.01476 -0.01919 3.09930 D48 -1.06583 0.00027 -0.03123 0.32583 0.31743 -0.74840 D49 2.09350 -0.00006 -0.03294 0.31152 0.29615 2.38965 D50 -1.47387 -0.00021 0.00066 -0.05742 -0.03260 -1.50647 D51 1.66664 -0.00052 0.00094 -0.06869 -0.05644 1.61020 D52 0.13816 0.00005 -0.00946 0.06518 0.07565 0.21380 D53 1.77467 0.00033 0.02676 -0.21309 -0.19396 1.58071 D54 -2.19587 0.00032 0.00875 -0.01737 0.00372 -2.19215 D55 -0.27402 0.00021 0.01190 -0.03019 0.00991 -0.26411 Item Value Threshold Converged? Maximum Force 0.001871 0.000450 NO RMS Force 0.000488 0.000300 NO Maximum Displacement 0.956407 0.001800 NO RMS Displacement 0.254488 0.001200 NO Predicted change in Energy=-1.260132D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.665905 -0.814610 -0.495411 2 6 0 0.645476 -0.953833 -0.647609 3 6 0 2.110865 0.618956 1.941894 4 6 0 2.020040 1.823571 2.529267 5 6 0 -0.780528 1.636302 -0.156532 6 6 0 -1.325291 0.488617 -0.564710 7 1 0 -1.328695 -1.673908 -0.343654 8 1 0 2.691028 2.639394 2.294442 9 1 0 -1.314830 2.573446 -0.243340 10 1 0 -2.336224 0.456952 -0.987534 11 7 0 2.991555 0.302819 0.873528 12 1 0 3.789429 0.913661 0.763835 13 1 0 3.253801 -0.671052 0.804226 14 17 0 1.369962 -2.530371 -0.648560 15 1 0 1.360978 -0.147825 -0.774504 16 1 0 0.212761 1.763218 0.315318 17 1 0 1.361829 2.085866 3.348420 18 1 0 1.429181 -0.197173 2.207788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327505 0.000000 3 C 3.963082 3.365494 0.000000 4 C 4.829387 4.438010 1.343262 0.000000 5 C 2.476883 2.997239 3.714639 3.884813 0.000000 6 C 1.462188 2.443657 4.255258 4.748266 1.334374 7 H 1.095771 2.123264 4.723508 5.630280 3.360505 8 H 5.566186 5.074566 2.131443 1.082098 4.366368 9 H 3.458840 4.055605 4.508954 4.401253 1.082245 10 H 2.156159 3.316082 5.327701 5.763035 2.121702 11 N 4.061977 3.065472 1.420198 2.449081 4.131321 12 H 4.941925 3.919712 2.071775 2.659967 4.717393 13 H 4.132040 2.998523 2.065118 3.274306 4.745814 14 Cl 2.666841 1.735037 4.144592 5.429363 4.714643 15 H 2.151918 1.085216 2.920463 3.903289 2.855004 16 H 2.841573 2.914934 2.749161 2.858578 1.106966 17 H 5.224893 5.071605 2.165917 1.083075 4.132372 18 H 3.475328 3.056144 1.096111 2.129758 3.719470 6 7 8 9 10 6 C 0.000000 7 H 2.173797 0.000000 8 H 5.378792 6.459280 0.000000 9 H 2.109478 4.248562 4.742530 0.000000 10 H 1.096253 2.443412 6.388089 2.465080 0.000000 11 N 4.553922 4.904441 2.751162 4.994807 5.645577 12 H 5.301514 5.840996 2.554877 5.461021 6.387449 13 H 4.918017 4.829349 3.673760 5.700575 5.977556 14 Cl 4.047927 2.847674 6.093680 5.781112 4.772297 15 H 2.768594 3.122323 4.353855 3.853232 3.752392 16 H 2.182810 3.824156 3.290353 1.817169 3.146599 17 H 5.008433 5.916606 1.784386 4.505883 5.927011 18 H 3.967892 4.036890 3.105781 4.605862 4.981590 11 12 13 14 15 11 N 0.000000 12 H 1.010823 0.000000 13 H 1.010941 1.673274 0.000000 14 Cl 3.601844 4.439598 3.019354 0.000000 15 H 2.361751 3.064411 2.519709 2.385889 0.000000 16 H 3.188426 3.703440 3.925892 4.550064 2.481572 17 H 3.458374 3.734620 4.201557 6.106190 4.689123 18 H 2.114534 2.981563 2.350273 3.688636 2.983480 16 17 18 16 H 0.000000 17 H 3.259473 0.000000 18 H 2.984000 2.553007 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 -1.424933 -1.147570 -0.344233 2 6 0 -1.159813 -0.006144 0.279568 3 6 0 2.023781 0.801867 -0.454189 4 6 0 3.216370 0.184076 -0.433716 5 6 0 0.520795 -2.484713 0.404860 6 6 0 -0.745772 -2.397486 -0.005937 7 1 0 -2.192110 -1.220552 -1.123224 8 1 0 3.905717 0.273436 0.395591 9 1 0 0.966432 -3.439608 0.651510 10 1 0 -1.370095 -3.291339 -0.120030 11 7 0 1.469608 1.529751 0.632108 12 1 0 2.127591 1.853508 1.327812 13 1 0 0.810438 2.252166 0.375958 14 17 0 -2.056893 1.431209 -0.094086 15 1 0 -0.398450 0.142965 1.038374 16 1 0 1.237300 -1.648007 0.514029 17 1 0 3.661705 -0.370347 -1.250627 18 1 0 1.348819 0.708790 -1.312805 --------------------------------------------------------------------- Rotational constants (GHZ): 1.5308474 1.0745371 0.6705725 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 213.8743674740 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\1st optimise to minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999583 -0.012291 0.015267 -0.021228 Ang= -3.31 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) = 0.493888736038E-01 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 1.0018 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 -0.008094663 -0.003533249 0.000290572 2 6 0.006768166 -0.004343050 -0.001108952 3 6 -0.004588733 0.003809401 0.006473164 4 6 0.010791688 -0.001633670 0.000742696 5 6 0.004517729 0.004223347 0.004294172 6 6 0.000226801 0.003607054 0.002109649 7 1 0.000157001 0.000406954 -0.000422063 8 1 -0.002278893 -0.000073844 -0.000713098 9 1 0.001220884 0.001069829 0.000751166 10 1 0.000941529 0.000476028 0.000081015 11 7 0.000042506 0.004826418 0.000707030 12 1 -0.000043672 -0.000183839 0.000226122 13 1 0.000528956 -0.000619371 0.000765475 14 17 0.000379254 0.000318450 0.001157125 15 1 0.002272662 0.001798394 -0.002672235 16 1 -0.010391867 -0.004644525 -0.006138644 17 1 -0.001429874 -0.004184133 -0.006655578 18 1 -0.001019474 -0.001320194 0.000112383 ------------------------------------------------------------------- Cartesian Forces: Max 0.010791688 RMS 0.003605248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008911471 RMS 0.001871812 Search for a local minimum. Step number 32 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 32 31 DE= 1.01D-03 DEPred=-1.26D-05 R=-7.99D+01 Trust test=-7.99D+01 RLast= 1.97D+00 DXMaxT set to 1.50D+00 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.57249. Iteration 1 RMS(Cart)= 0.12330017 RMS(Int)= 0.04372153 Iteration 2 RMS(Cart)= 0.02900582 RMS(Int)= 0.01641326 Iteration 3 RMS(Cart)= 0.01589635 RMS(Int)= 0.00330764 Iteration 4 RMS(Cart)= 0.00009398 RMS(Int)= 0.00330648 Iteration 5 RMS(Cart)= 0.00000058 RMS(Int)= 0.00330648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50862 0.00891 0.00846 0.00000 0.01176 2.52038 R2 2.76314 0.00455 0.00328 0.00000 0.00531 2.76844 R3 2.07071 -0.00047 0.00093 0.00000 0.00093 2.07164 R4 3.27874 -0.00013 -0.00284 0.00000 -0.00284 3.27590 R5 2.05076 0.00291 0.00634 0.00000 0.00875 2.05951 R6 5.77528 0.00045 -0.20462 0.00000 -0.20690 5.56838 R7 2.53840 -0.00828 -0.00355 0.00000 -0.00601 2.53239 R8 2.68379 -0.00185 -0.00099 0.00000 -0.00099 2.68280 R9 5.51887 0.00150 -0.17127 0.00000 -0.17135 5.34753 R10 2.07135 0.00164 -0.00109 0.00000 -0.00160 2.06974 R11 2.04487 -0.00131 -0.00130 0.00000 -0.00130 2.04357 R12 5.40193 0.00565 -0.09410 0.00000 -0.10228 5.29965 R13 2.04672 -0.00306 -0.01005 0.00000 -0.01295 2.03377 R14 2.52160 -0.00075 0.00128 0.00000 0.00142 2.52302 R15 2.04515 0.00026 -0.00080 0.00000 -0.00080 2.04434 R16 2.09186 -0.00678 -0.02317 0.00000 -0.03052 2.06135 R17 7.80905 -0.00448 -0.70701 0.00000 -0.69779 7.11126 R18 2.07162 -0.00091 0.00010 0.00000 0.00010 2.07172 R19 1.91018 -0.00017 -0.00048 0.00000 -0.00048 1.90970 R20 1.91040 0.00068 -0.00135 0.00000 -0.00135 1.90905 A1 2.13355 -0.00108 0.01781 0.00000 0.02186 2.15542 A2 2.13075 0.00066 -0.01050 0.00000 -0.01258 2.11818 A3 2.01832 0.00044 -0.00730 0.00000 -0.00932 2.00900 A4 2.10348 0.00116 -0.00305 0.00000 -0.00437 2.09911 A5 2.19793 -0.00116 0.00475 0.00000 0.00647 2.20440 A6 1.69133 -0.00071 0.02803 0.00000 0.02815 1.71947 A7 1.98177 0.00000 -0.00170 0.00000 -0.00210 1.97966 A8 1.68948 -0.00066 -0.00755 0.00000 -0.00778 1.68170 A9 1.32461 0.00045 -0.02307 0.00000 -0.02241 1.30220 A10 2.17791 -0.00387 -0.01430 0.00000 -0.02021 2.15771 A11 2.24569 -0.00051 -0.14175 0.00000 -0.14075 2.10493 A12 2.11717 0.00181 0.00942 0.00000 0.01301 2.13018 A13 0.92865 0.00111 0.18875 0.00000 0.18808 1.11673 A14 1.98493 0.00208 0.00554 0.00000 0.00790 1.99283 A15 1.44088 -0.00007 -0.03863 0.00000 -0.03886 1.40202 A16 2.14039 0.00071 0.01181 0.00000 0.01610 2.15649 A17 1.25050 0.00188 0.14358 0.00000 0.14603 1.39653 A18 2.20061 -0.00148 -0.02617 0.00000 -0.03522 2.16538 A19 1.81304 -0.00015 -0.04781 0.00000 -0.04892 1.76412 A20 1.93733 0.00078 0.01604 0.00000 0.02109 1.95842 A21 1.77895 -0.00212 -0.13211 0.00000 -0.13503 1.64392 A22 2.11611 0.00176 0.01283 0.00000 0.01766 2.13377 A23 2.20847 -0.00100 -0.02229 0.00000 -0.02888 2.17959 A24 2.17083 -0.00117 -0.12723 0.00000 -0.12176 2.04907 A25 1.95833 -0.00077 0.00962 0.00000 0.01147 1.96980 A26 1.80264 -0.00028 -0.01298 0.00000 -0.01272 1.78992 A27 0.57498 -0.00032 0.19706 0.00000 0.19628 0.77126 A28 2.17485 0.00089 0.01013 0.00000 0.01325 2.18810 A29 1.99149 -0.00003 -0.00283 0.00000 -0.00440 1.98709 A30 2.11684 -0.00086 -0.00736 0.00000 -0.00888 2.10795 A31 2.02261 -0.00006 0.00172 0.00000 0.00173 2.02433 A32 2.01183 -0.00074 0.00307 0.00000 0.00308 2.01491 A33 1.94975 0.00016 0.00112 0.00000 0.00113 1.95087 A34 1.82920 -0.00072 0.01972 0.00000 0.01934 1.84854 A35 2.69024 0.00080 -0.23554 0.00000 -0.23469 2.45555 A36 1.21026 0.00184 0.16944 0.00000 0.17046 1.38072 A37 1.68825 0.00034 0.03736 0.00000 0.03877 1.72702 D1 -3.07947 -0.00152 0.00169 0.00000 0.00274 -3.07673 D2 0.06780 -0.00065 0.00240 0.00000 0.00315 0.07095 D3 1.42149 -0.00057 -0.00618 0.00000 -0.00457 1.41692 D4 0.02488 -0.00081 0.00186 0.00000 0.00135 0.02623 D5 -3.11104 0.00005 0.00256 0.00000 0.00175 -3.10928 D6 -1.75734 0.00013 -0.00602 0.00000 -0.00597 -1.76331 D7 -0.58319 0.00064 0.16563 0.00000 0.16430 -0.41889 D8 2.56172 0.00072 0.15417 0.00000 0.15113 2.71285 D9 2.59341 -0.00003 0.16558 0.00000 0.16573 2.75914 D10 -0.54487 0.00005 0.15412 0.00000 0.15257 -0.39230 D11 1.53186 -0.00029 -0.01081 0.00000 -0.00996 1.52190 D12 -1.60440 0.00051 -0.01014 0.00000 -0.00957 -1.61397 D13 -0.00993 -0.00003 -0.02813 0.00000 -0.02739 -0.03733 D14 -2.16260 0.00114 0.06975 0.00000 0.06745 -2.09514 D15 1.99163 0.00025 0.06845 0.00000 0.06756 2.05920 D16 0.02577 0.00008 0.06853 0.00000 0.06823 0.09400 D17 -0.10787 0.00035 -0.00507 0.00000 -0.00369 -0.11155 D18 1.55072 0.00114 0.02744 0.00000 0.02610 1.57682 D19 -3.13400 0.00024 -0.03032 0.00000 -0.03106 3.11812 D20 -1.29091 0.00132 -0.16704 0.00000 -0.17103 -1.46193 D21 0.36768 0.00210 -0.13453 0.00000 -0.14124 0.22644 D22 1.96614 0.00121 -0.19229 0.00000 -0.19840 1.76774 D23 3.12469 0.00002 -0.01573 0.00000 -0.01477 3.10992 D24 -1.49991 0.00080 0.01678 0.00000 0.01502 -1.48489 D25 0.09855 -0.00009 -0.04098 0.00000 -0.04214 0.05641 D26 0.36512 -0.00052 -0.01328 0.00000 -0.01137 0.35375 D27 2.68886 -0.00116 -0.00615 0.00000 -0.00424 2.68462 D28 2.38094 0.00119 -0.08837 0.00000 -0.09269 2.28825 D29 -1.57850 0.00056 -0.08124 0.00000 -0.08556 -1.66406 D30 -2.86136 -0.00019 -0.00311 0.00000 -0.00070 -2.86205 D31 -0.53761 -0.00083 0.00402 0.00000 0.00643 -0.53118 D32 -2.14606 -0.00209 0.11193 0.00000 0.12132 -2.02474 D33 2.24699 0.00234 0.00305 0.00000 -0.00081 2.24618 D34 0.02709 0.00008 0.07137 0.00000 0.07126 0.09835 D35 2.27964 -0.00007 -0.21874 0.00000 -0.21758 2.06206 D36 -0.78037 -0.00007 -0.22750 0.00000 -0.22626 -1.00663 D37 -0.00936 -0.00004 -0.02672 0.00000 -0.02600 -0.03536 D38 1.70351 0.00017 0.05283 0.00000 0.04771 1.75122 D39 -2.48145 0.00113 0.08693 0.00000 0.08772 -2.39374 D40 -0.46672 0.00113 0.05951 0.00000 0.05589 -0.41083 D41 -1.26783 -0.00121 -0.06882 0.00000 -0.06720 -1.33502 D42 1.97787 -0.00132 -0.09166 0.00000 -0.09203 1.88583 D43 0.05622 -0.00041 0.01613 0.00000 0.01853 0.07475 D44 3.12984 0.00056 -0.01597 0.00000 -0.01932 3.11053 D45 -0.01529 0.00047 -0.00379 0.00000 -0.00529 -0.02058 D46 -0.03875 0.00003 -0.00119 0.00000 -0.00052 -0.03927 D47 3.09930 -0.00006 0.01099 0.00000 0.01350 3.11281 D48 -0.74840 0.00102 -0.18172 0.00000 -0.18891 -0.93731 D49 2.38965 0.00093 -0.16954 0.00000 -0.17488 2.21476 D50 -1.50647 0.00048 0.01866 0.00000 0.01194 -1.49452 D51 1.61020 0.00002 0.03231 0.00000 0.02934 1.63954 D52 0.21380 -0.00048 -0.04331 0.00000 -0.04964 0.16416 D53 1.58071 0.00026 0.11104 0.00000 0.11335 1.69406 D54 -2.19215 0.00146 -0.00213 0.00000 -0.00591 -2.19805 D55 -0.26411 0.00055 -0.00567 0.00000 -0.01418 -0.27829 Item Value Threshold Converged? Maximum Force 0.008911 0.000450 NO RMS Force 0.001872 0.000300 NO Maximum Displacement 0.563698 0.001800 NO RMS Displacement 0.146693 0.001200 NO Predicted change in Energy=-1.073137D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695705 -0.774082 -0.452513 2 6 0 0.616590 -0.928298 -0.633993 3 6 0 2.152088 0.543428 1.888495 4 6 0 1.900691 1.761630 2.387096 5 6 0 -0.779948 1.698315 -0.181779 6 6 0 -1.364511 0.529340 -0.454443 7 1 0 -1.359359 -1.637249 -0.324840 8 1 0 2.532335 2.621582 2.211147 9 1 0 -1.316922 2.636444 -0.225410 10 1 0 -2.427933 0.481566 -0.716625 11 7 0 3.199088 0.270868 0.969267 12 1 0 3.947075 0.949590 0.936141 13 1 0 3.552097 -0.675594 0.981628 14 17 0 1.307327 -2.516369 -0.711729 15 1 0 1.351378 -0.130503 -0.740647 16 1 0 0.263786 1.820645 0.110688 17 1 0 1.096389 1.980145 3.067985 18 1 0 1.510965 -0.317431 2.106396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333730 0.000000 3 C 3.914854 3.299496 0.000000 4 C 4.608090 4.244008 1.340082 0.000000 5 C 2.488602 3.008972 3.770495 3.713348 0.000000 6 C 1.464997 2.466112 4.225640 4.500493 1.335126 7 H 1.096265 2.121925 4.688760 5.434603 3.388535 8 H 5.389421 4.936247 2.137151 1.081410 4.189240 9 H 3.474072 4.075880 4.569830 4.235980 1.081819 10 H 2.155695 3.356138 5.269447 5.478014 2.117167 11 N 4.275837 3.267680 1.419675 2.432785 4.381237 12 H 5.143424 4.133269 2.072178 2.636734 4.914782 13 H 4.484448 3.360251 2.066022 3.262291 5.074994 14 Cl 2.667376 1.733531 4.103310 5.315645 4.732983 15 H 2.165124 1.089846 2.829790 3.696579 2.863469 16 H 2.823194 2.869792 2.890945 2.804456 1.090817 17 H 4.815732 4.732218 2.137721 1.076225 3.763116 18 H 3.409683 2.946659 1.095262 2.133817 3.814087 6 7 8 9 10 6 C 0.000000 7 H 2.170468 0.000000 8 H 5.164131 6.301916 0.000000 9 H 2.120049 4.275060 4.555635 0.000000 10 H 1.096306 2.405145 6.144573 2.473689 0.000000 11 N 4.787504 5.108333 2.740927 5.236177 5.877924 12 H 5.506658 6.036560 2.534301 5.648393 6.602379 13 H 5.261863 5.172431 3.663741 6.011146 6.323277 14 Cl 4.059712 2.834387 6.036753 5.802989 4.789551 15 H 2.809512 3.129102 4.204963 3.878310 3.828628 16 H 2.153647 3.844648 3.193703 1.810284 3.118162 17 H 4.535236 5.534212 1.790964 4.135366 5.384224 18 H 3.942497 3.986426 3.113192 4.707403 4.911493 11 12 13 14 15 11 N 0.000000 12 H 1.010568 0.000000 13 H 1.010227 1.673111 0.000000 14 Cl 3.764731 4.657964 3.360789 0.000000 15 H 2.549301 3.273510 2.847195 2.386448 0.000000 16 H 3.428551 3.873852 4.219328 4.535972 2.390524 17 H 3.427475 3.705835 4.175684 5.877872 4.361827 18 H 2.118706 2.984874 2.357881 3.580312 2.857634 16 17 18 16 H 0.000000 17 H 3.076406 0.000000 18 H 3.179571 2.524952 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 -1.415345 -1.139424 -0.333925 2 6 0 -1.132149 0.010101 0.280263 3 6 0 1.978067 0.807249 -0.479862 4 6 0 3.047882 0.000629 -0.453807 5 6 0 0.486697 -2.517762 0.487997 6 6 0 -0.734525 -2.402687 -0.039199 7 1 0 -2.213944 -1.204924 -1.082087 8 1 0 3.803886 0.035142 0.318667 9 1 0 0.930958 -3.478529 0.711361 10 1 0 -1.326321 -3.292684 -0.283272 11 7 0 1.645850 1.706611 0.567160 12 1 0 2.399050 1.954371 1.193699 13 1 0 1.107362 2.515252 0.290232 14 17 0 -2.055521 1.436005 -0.065155 15 1 0 -0.341208 0.172826 1.012178 16 1 0 1.142196 -1.680731 0.732095 17 1 0 3.294953 -0.698450 -1.233874 18 1 0 1.242218 0.770725 -1.290288 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4759495 1.1010033 0.6693453 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 213.4172890150 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 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\1st optimise to minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999887 -0.004220 0.006463 -0.012905 Ang= -1.72 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999892 0.008209 -0.008756 0.008441 Ang= 1.68 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) = 0.481410339691E-01 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 1.0018 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 -0.002101177 -0.001578534 -0.000263791 2 6 0.001518625 -0.000499832 0.000014609 3 6 -0.000478136 0.001461622 0.002398314 4 6 0.007276388 0.000675724 0.002818635 5 6 0.001736072 0.000618198 0.000616690 6 6 0.000078988 0.001623266 0.000162536 7 1 0.000310039 0.000381952 -0.000351239 8 1 -0.002268347 -0.000800214 -0.000893378 9 1 0.000560705 0.000150686 0.000859396 10 1 0.000616564 0.000156431 0.000109049 11 7 -0.001188288 0.001430696 -0.001417115 12 1 -0.000081730 -0.000231743 0.000231346 13 1 0.000203213 -0.000087452 0.000339547 14 17 0.000065225 0.000560915 0.001072856 15 1 0.000585724 -0.000193246 -0.001432602 16 1 -0.003674602 -0.001592335 -0.001081105 17 1 -0.001975439 -0.001006718 -0.002809352 18 1 -0.001183823 -0.001069415 -0.000374395 ------------------------------------------------------------------- Cartesian Forces: Max 0.007276388 RMS 0.001588329 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002499484 RMS 0.000624128 Search for a local minimum. Step number 33 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 31 33 ITU= 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00038 0.00199 0.00371 0.00819 0.00851 Eigenvalues --- 0.01319 0.02150 0.02217 0.02286 0.02632 Eigenvalues --- 0.02796 0.02875 0.03496 0.03791 0.04404 Eigenvalues --- 0.05333 0.05886 0.06521 0.07662 0.09282 Eigenvalues --- 0.10112 0.10904 0.11709 0.12640 0.13610 Eigenvalues --- 0.14516 0.15861 0.16067 0.16330 0.16420 Eigenvalues --- 0.17278 0.20061 0.27201 0.29247 0.33162 Eigenvalues --- 0.33769 0.33816 0.35248 0.35899 0.37167 Eigenvalues --- 0.37775 0.44832 0.46835 0.47695 0.49237 Eigenvalues --- 0.62824 0.69948 0.77381 RFO step: Lambda=-3.87276781D-04 EMin= 3.81769958D-04 Quartic linear search produced a step of -0.03627. Iteration 1 RMS(Cart)= 0.02690458 RMS(Int)= 0.00022971 Iteration 2 RMS(Cart)= 0.00022835 RMS(Int)= 0.00009595 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00009595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52038 0.00162 0.00011 0.00365 0.00379 2.52418 R2 2.76844 0.00105 0.00002 0.00278 0.00280 2.77124 R3 2.07164 -0.00053 0.00003 -0.00099 -0.00096 2.07068 R4 3.27590 -0.00054 -0.00008 0.00010 0.00002 3.27592 R5 2.05951 0.00022 0.00008 -0.00018 -0.00004 2.05947 R6 5.56838 -0.00010 -0.00546 0.11688 0.11137 5.67975 R7 2.53239 -0.00194 -0.00001 -0.00439 -0.00442 2.52796 R8 2.68280 -0.00045 -0.00003 -0.00012 -0.00015 2.68265 R9 5.34753 0.00049 -0.00464 0.11687 0.11219 5.45972 R10 2.06974 0.00132 -0.00001 0.00249 0.00247 2.07222 R11 2.04357 -0.00182 -0.00004 -0.00181 -0.00185 2.04172 R12 5.29965 0.00147 -0.00225 0.10524 0.10309 5.40275 R13 2.03377 -0.00008 -0.00017 0.00044 0.00034 2.03411 R14 2.52302 -0.00070 0.00003 -0.00063 -0.00060 2.52242 R15 2.04434 -0.00018 -0.00002 0.00039 0.00036 2.04470 R16 2.06135 -0.00250 -0.00036 -0.00312 -0.00348 2.05786 R17 7.11126 -0.00124 -0.01948 0.16610 0.14658 7.25783 R18 2.07172 -0.00063 0.00000 -0.00111 -0.00111 2.07061 R19 1.90970 -0.00022 -0.00001 0.00023 0.00022 1.90992 R20 1.90905 0.00016 -0.00004 0.00102 0.00099 1.91004 A1 2.15542 -0.00048 0.00034 -0.00274 -0.00242 2.15300 A2 2.11818 0.00020 -0.00021 0.00175 0.00154 2.11971 A3 2.00900 0.00029 -0.00012 0.00119 0.00107 2.01007 A4 2.09911 0.00021 -0.00003 -0.00024 -0.00027 2.09885 A5 2.20440 -0.00002 0.00007 0.00155 0.00158 2.20598 A6 1.71947 -0.00002 0.00075 0.01072 0.01147 1.73094 A7 1.97966 -0.00020 -0.00003 -0.00131 -0.00132 1.97834 A8 1.68170 -0.00075 -0.00020 -0.01386 -0.01405 1.66765 A9 1.30220 0.00035 -0.00065 0.00131 0.00067 1.30287 A10 2.15771 -0.00077 -0.00017 -0.00279 -0.00303 2.15468 A11 2.10493 0.00031 -0.00388 0.01465 0.01080 2.11574 A12 2.13018 0.00047 0.00012 0.00053 0.00072 2.13090 A13 1.11673 -0.00059 0.00514 -0.02276 -0.01763 1.09910 A14 1.99283 0.00027 0.00006 0.00164 0.00168 1.99451 A15 1.40202 -0.00005 -0.00104 0.00130 0.00027 1.40229 A16 2.15649 0.00059 0.00016 0.00489 0.00508 2.16157 A17 1.39653 0.00012 0.00380 -0.02235 -0.01842 1.37811 A18 2.16538 -0.00074 -0.00038 -0.00545 -0.00615 2.15923 A19 1.76412 -0.00023 -0.00125 0.00476 0.00340 1.76752 A20 1.95842 0.00023 0.00025 0.00182 0.00223 1.96065 A21 1.64392 -0.00101 -0.00347 0.00339 -0.00013 1.64380 A22 2.13377 0.00037 0.00017 0.00353 0.00368 2.13745 A23 2.17959 0.00011 -0.00036 -0.00046 -0.00051 2.17908 A24 2.04907 0.00021 -0.00364 0.03027 0.02659 2.07565 A25 1.96980 -0.00048 0.00019 -0.00308 -0.00318 1.96662 A26 1.78992 -0.00046 -0.00036 -0.01005 -0.01035 1.77957 A27 0.77126 -0.00036 0.00537 -0.03272 -0.02738 0.74389 A28 2.18810 0.00020 0.00016 -0.00171 -0.00156 2.18654 A29 1.98709 0.00003 -0.00002 0.00091 0.00089 1.98798 A30 2.10795 -0.00023 -0.00014 0.00085 0.00070 2.10866 A31 2.02433 -0.00012 0.00005 -0.00268 -0.00266 2.02168 A32 2.01491 -0.00023 0.00008 -0.00348 -0.00342 2.01149 A33 1.95087 0.00003 0.00003 -0.00308 -0.00308 1.94779 A34 1.84854 -0.00018 0.00055 -0.00060 -0.00008 1.84846 A35 2.45555 0.00084 -0.00641 0.04144 0.03497 2.49052 A36 1.38072 0.00063 0.00455 -0.00877 -0.00425 1.37647 A37 1.72702 -0.00013 0.00096 -0.00104 -0.00008 1.72694 D1 -3.07673 -0.00113 0.00001 -0.02028 -0.02028 -3.09701 D2 0.07095 -0.00071 0.00004 -0.01978 -0.01977 0.05118 D3 1.41692 -0.00029 -0.00023 -0.01046 -0.01069 1.40623 D4 0.02623 -0.00073 0.00007 -0.01373 -0.01369 0.01253 D5 -3.10928 -0.00031 0.00010 -0.01323 -0.01318 -3.12246 D6 -1.76331 0.00011 -0.00016 -0.00391 -0.00410 -1.76741 D7 -0.41889 0.00003 0.00453 -0.01942 -0.01495 -0.43384 D8 2.71285 0.00030 0.00429 -0.01332 -0.00913 2.70372 D9 2.75914 -0.00035 0.00448 -0.02561 -0.02117 2.73796 D10 -0.39230 -0.00008 0.00423 -0.01952 -0.01536 -0.40766 D11 1.52190 0.00017 -0.00032 0.01986 0.01950 1.54140 D12 -1.61397 0.00057 -0.00030 0.02033 0.01998 -1.59398 D13 -0.03733 -0.00007 -0.00079 0.00569 0.00485 -0.03248 D14 -2.09514 0.00015 0.00197 -0.01153 -0.00966 -2.10480 D15 2.05920 0.00012 0.00189 -0.01028 -0.00841 2.05078 D16 0.09400 0.00013 0.00187 -0.01242 -0.01062 0.08339 D17 -0.11155 0.00018 -0.00019 0.00872 0.00856 -0.10299 D18 1.57682 -0.00008 0.00079 -0.00050 0.00013 1.57695 D19 3.11812 -0.00109 -0.00079 -0.01053 -0.01124 3.10688 D20 -1.46193 0.00112 -0.00438 0.03119 0.02676 -1.43517 D21 0.22644 0.00086 -0.00340 0.02197 0.01833 0.24477 D22 1.76774 -0.00015 -0.00499 0.01195 0.00696 1.77470 D23 3.10992 0.00065 -0.00046 0.01857 0.01811 3.12803 D24 -1.48489 0.00039 0.00052 0.00935 0.00967 -1.47521 D25 0.05641 -0.00062 -0.00107 -0.00068 -0.00169 0.05472 D26 0.35375 0.00019 -0.00043 0.01100 0.01055 0.36430 D27 2.68462 -0.00016 -0.00024 -0.00078 -0.00102 2.68360 D28 2.28825 0.00047 -0.00224 0.01781 0.01557 2.30382 D29 -1.66406 0.00012 -0.00204 0.00603 0.00399 -1.66007 D30 -2.86205 -0.00023 -0.00017 0.00182 0.00166 -2.86040 D31 -0.53118 -0.00058 0.00002 -0.00996 -0.00992 -0.54110 D32 -2.02474 -0.00044 0.00269 -0.01687 -0.01403 -2.03877 D33 2.24618 0.00081 0.00022 -0.00010 0.00009 2.24628 D34 0.09835 0.00013 0.00194 -0.01307 -0.01118 0.08717 D35 2.06206 0.00036 -0.00597 0.02379 0.01780 2.07986 D36 -1.00663 0.00083 -0.00621 0.03296 0.02674 -0.97989 D37 -0.03536 -0.00005 -0.00075 0.00543 0.00463 -0.03074 D38 1.75122 -0.00015 0.00162 0.00442 0.00606 1.75729 D39 -2.39374 0.00049 0.00233 0.00634 0.00881 -2.38493 D40 -0.41083 0.00044 0.00174 0.00983 0.01164 -0.39919 D41 -1.33502 0.00027 -0.00192 0.01730 0.01540 -1.31962 D42 1.88583 -0.00090 -0.00247 -0.00021 -0.00257 1.88327 D43 0.07475 -0.00024 0.00035 -0.00722 -0.00663 0.06812 D44 3.11053 0.00055 -0.00031 0.01169 0.01122 3.12174 D45 -0.02058 0.00026 -0.00005 0.00520 0.00503 -0.01556 D46 -0.03927 0.00015 -0.00006 0.01011 0.00985 -0.02942 D47 3.11281 -0.00014 0.00021 0.00362 0.00366 3.11647 D48 -0.93731 0.00048 -0.00466 0.03572 0.03116 -0.90615 D49 2.21476 0.00019 -0.00440 0.02923 0.02497 2.23973 D50 -1.49452 -0.00008 0.00075 -0.02973 -0.02908 -1.52360 D51 1.63954 -0.00044 0.00098 -0.03115 -0.03029 1.60925 D52 0.16416 -0.00007 -0.00094 -0.00204 -0.00303 0.16113 D53 1.69406 0.00028 0.00292 -0.02008 -0.01738 1.67668 D54 -2.19805 0.00055 0.00008 0.00164 0.00140 -2.19665 D55 -0.27829 0.00036 0.00016 0.01188 0.01195 -0.26634 Item Value Threshold Converged? Maximum Force 0.002499 0.000450 NO RMS Force 0.000624 0.000300 NO Maximum Displacement 0.098111 0.001800 NO RMS Displacement 0.026973 0.001200 NO Predicted change in Energy=-2.078162D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.711847 -0.783825 -0.480546 2 6 0 0.604497 -0.935344 -0.649289 3 6 0 2.171337 0.557398 1.915444 4 6 0 1.943074 1.775705 2.418608 5 6 0 -0.800132 1.685659 -0.185145 6 6 0 -1.380349 0.521411 -0.484461 7 1 0 -1.375539 -1.646950 -0.357236 8 1 0 2.570438 2.633850 2.225384 9 1 0 -1.333543 2.626402 -0.220100 10 1 0 -2.438219 0.477572 -0.766585 11 7 0 3.195718 0.279349 0.972797 12 1 0 3.951248 0.949472 0.932927 13 1 0 3.540874 -0.670622 0.978790 14 17 0 1.302187 -2.521592 -0.696387 15 1 0 1.338020 -0.137289 -0.762285 16 1 0 0.237393 1.802518 0.124296 17 1 0 1.148307 1.997331 3.109892 18 1 0 1.521970 -0.297015 2.140760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335736 0.000000 3 C 3.981507 3.355760 0.000000 4 C 4.690938 4.307385 1.337740 0.000000 5 C 2.488656 3.009662 3.809865 3.783228 0.000000 6 C 1.466476 2.467573 4.286644 4.587615 1.334809 7 H 1.095754 2.124198 4.754425 5.516617 3.386295 8 H 5.456735 4.986764 2.137054 1.080433 4.250936 9 H 3.476203 4.077528 4.596250 4.292165 1.082011 10 H 2.157152 3.356815 5.333635 5.570129 2.116808 11 N 4.302512 3.289539 1.419595 2.428697 4.391509 12 H 5.171719 4.154117 2.070543 2.631097 4.936362 13 H 4.497567 3.367941 2.064215 3.257385 5.074557 14 Cl 2.668849 1.733544 4.130045 5.346092 4.730970 15 H 2.167796 1.089824 2.889160 3.760814 2.868435 16 H 2.820649 2.868638 2.915249 2.859010 1.088975 17 H 4.907775 4.798724 2.132300 1.076404 3.840680 18 H 3.478242 3.005593 1.096570 2.133236 3.838356 6 7 8 9 10 6 C 0.000000 7 H 2.172096 0.000000 8 H 5.235875 6.369138 0.000000 9 H 2.122043 4.275758 4.606682 0.000000 10 H 1.095721 2.410488 6.219973 2.477181 0.000000 11 N 4.808595 5.135757 2.739275 5.238880 5.899660 12 H 5.533368 6.064700 2.532630 5.663090 6.628448 13 H 5.270719 5.187417 3.662687 6.005634 6.333580 14 Cl 4.062115 2.837294 6.060017 5.803083 4.794846 15 H 2.810801 3.131540 4.257257 3.881907 3.825971 16 H 2.151490 3.838261 3.247890 1.806996 3.115774 17 H 4.635927 5.627749 1.791638 4.200495 5.495445 18 H 3.998132 4.056829 3.113907 4.719531 4.973503 11 12 13 14 15 11 N 0.000000 12 H 1.010684 0.000000 13 H 1.010748 1.671890 0.000000 14 Cl 3.770532 4.660524 3.353212 0.000000 15 H 2.575876 3.299054 2.858033 2.385483 0.000000 16 H 3.433902 3.895419 4.214210 4.528271 2.400053 17 H 3.422065 3.700495 4.169406 5.910340 4.425647 18 H 2.120793 2.985630 2.359180 3.611988 2.913249 16 17 18 16 H 0.000000 17 H 3.127539 0.000000 18 H 3.181870 2.518504 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 -1.489515 -1.090130 -0.326070 2 6 0 -1.150031 0.047183 0.286679 3 6 0 2.042936 0.740433 -0.478494 4 6 0 3.091776 -0.089413 -0.449515 5 6 0 0.365509 -2.546714 0.468068 6 6 0 -0.860091 -2.382161 -0.034469 7 1 0 -2.291812 -1.120354 -1.071781 8 1 0 3.834516 -0.093394 0.335122 9 1 0 0.778962 -3.523303 0.682728 10 1 0 -1.493566 -3.246370 -0.263504 11 7 0 1.719011 1.629518 0.579736 12 1 0 2.474025 1.854072 1.212990 13 1 0 1.204317 2.455434 0.306667 14 17 0 -1.992858 1.518621 -0.073444 15 1 0 -0.358080 0.172550 1.024794 16 1 0 1.057424 -1.737960 0.698370 17 1 0 3.323655 -0.786935 -1.235861 18 1 0 1.312554 0.727885 -1.296327 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4659280 1.0850467 0.6612462 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 212.8704905829 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\1st optimise to minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999787 -0.001466 0.001336 0.020531 Ang= -2.36 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) = 0.478373399121E-01 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 1.0018 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 0.000482975 -0.000638355 -0.000525334 2 6 -0.000947908 -0.000289090 0.000431603 3 6 -0.000685986 -0.000984118 0.000797478 4 6 0.005097367 0.002893283 0.003468870 5 6 0.001405087 0.000886623 0.000662516 6 6 0.000321667 0.000503702 0.000053010 7 1 0.000382709 0.000385637 -0.000197659 8 1 -0.001674996 -0.000662972 -0.000516525 9 1 0.000367891 -0.000097940 0.000570661 10 1 0.000406892 0.000063079 0.000054428 11 7 -0.000682881 0.000437001 -0.001494563 12 1 -0.000010584 -0.000124049 0.000065811 13 1 0.000227410 -0.000038694 0.000124792 14 17 -0.000105449 0.000604118 0.000786327 15 1 0.000414802 -0.000151393 -0.000923341 16 1 -0.002701182 -0.001522649 -0.000806057 17 1 -0.001798916 -0.000544835 -0.002246909 18 1 -0.000498898 -0.000719347 -0.000305108 ------------------------------------------------------------------- Cartesian Forces: Max 0.005097367 RMS 0.001242184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001974253 RMS 0.000450937 Search for a local minimum. Step number 34 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 33 34 DE= -3.04D-04 DEPred=-2.08D-04 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 2.70D-01 DXNew= 2.5227D+00 8.0934D-01 Trust test= 1.46D+00 RLast= 2.70D-01 DXMaxT set to 1.50D+00 ITU= 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00036 0.00248 0.00385 0.00661 0.00819 Eigenvalues --- 0.01283 0.01984 0.02194 0.02214 0.02595 Eigenvalues --- 0.02706 0.02864 0.03083 0.03500 0.03912 Eigenvalues --- 0.04733 0.05824 0.06535 0.07033 0.08948 Eigenvalues --- 0.09779 0.10546 0.11412 0.12571 0.13374 Eigenvalues --- 0.14607 0.15859 0.16061 0.16327 0.16420 Eigenvalues --- 0.17284 0.20018 0.26793 0.28562 0.32723 Eigenvalues --- 0.33735 0.33813 0.34854 0.35877 0.36807 Eigenvalues --- 0.37242 0.44828 0.46958 0.47688 0.49289 Eigenvalues --- 0.62618 0.77176 0.80728 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 RFO step: Lambda=-9.42866408D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.39691 -1.39691 Iteration 1 RMS(Cart)= 0.07990513 RMS(Int)= 0.01781480 Iteration 2 RMS(Cart)= 0.01731442 RMS(Int)= 0.00219836 Iteration 3 RMS(Cart)= 0.00013457 RMS(Int)= 0.00219522 Iteration 4 RMS(Cart)= 0.00000055 RMS(Int)= 0.00219522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52418 -0.00113 0.00530 -0.00437 -0.00096 2.52321 R2 2.77124 0.00011 0.00391 -0.00094 0.00187 2.77311 R3 2.07068 -0.00056 -0.00135 -0.00187 -0.00322 2.06745 R4 3.27592 -0.00062 0.00003 0.00060 0.00064 3.27656 R5 2.05947 0.00002 -0.00006 0.00026 -0.00086 2.05860 R6 5.67975 -0.00024 0.15557 0.01673 0.17289 5.85264 R7 2.52796 0.00128 -0.00618 0.00529 0.00002 2.52799 R8 2.68265 0.00048 -0.00021 0.00300 0.00279 2.68544 R9 5.45972 0.00011 0.15672 0.01068 0.16733 5.62706 R10 2.07222 0.00064 0.00345 0.00008 0.00346 2.07567 R11 2.04172 -0.00141 -0.00258 -0.00314 -0.00572 2.03600 R12 5.40275 0.00102 0.14401 -0.00966 0.14039 5.54313 R13 2.03411 0.00004 0.00047 -0.00224 0.00117 2.03528 R14 2.52242 -0.00044 -0.00084 -0.00007 -0.00078 2.52165 R15 2.04470 -0.00028 0.00051 -0.00029 0.00022 2.04492 R16 2.05786 -0.00197 -0.00486 -0.00899 -0.00861 2.04925 R17 7.25783 -0.00089 0.20475 0.21199 0.41077 7.66860 R18 2.07061 -0.00041 -0.00155 -0.00014 -0.00169 2.06893 R19 1.90992 -0.00009 0.00031 0.00086 0.00116 1.91108 R20 1.91004 0.00011 0.00138 0.00148 0.00286 1.91290 A1 2.15300 0.00005 -0.00338 -0.00213 -0.00793 2.14507 A2 2.11971 -0.00011 0.00214 0.00209 0.00541 2.12513 A3 2.01007 0.00007 0.00149 0.00013 0.00278 2.01285 A4 2.09885 0.00008 -0.00037 0.00017 0.00067 2.09951 A5 2.20598 0.00003 0.00221 -0.00038 0.00031 2.20629 A6 1.73094 0.00003 0.01602 -0.00913 0.00655 1.73750 A7 1.97834 -0.00011 -0.00185 0.00019 -0.00100 1.97734 A8 1.66765 -0.00057 -0.01963 -0.00620 -0.02590 1.64175 A9 1.30287 0.00029 0.00094 0.01310 0.01414 1.31701 A10 2.15468 -0.00017 -0.00423 -0.00108 -0.00007 2.15461 A11 2.11574 0.00018 0.01509 0.07973 0.09309 2.20883 A12 2.13090 0.00019 0.00100 0.00351 0.00177 2.13267 A13 1.09910 -0.00063 -0.02462 -0.10335 -0.12654 0.97256 A14 1.99451 -0.00005 0.00234 -0.00301 -0.00337 1.99113 A15 1.40229 0.00007 0.00037 0.01606 0.01678 1.41907 A16 2.16157 0.00053 0.00710 0.00650 0.01041 2.17198 A17 1.37811 -0.00028 -0.02573 -0.07297 -0.09638 1.28172 A18 2.15923 -0.00068 -0.00860 -0.00604 -0.01196 2.14727 A19 1.76752 -0.00008 0.00475 0.00686 0.01096 1.77848 A20 1.96065 0.00020 0.00311 0.00096 0.00320 1.96385 A21 1.64380 -0.00064 -0.00018 0.04938 0.04906 1.69286 A22 2.13745 0.00022 0.00514 0.00512 0.00663 2.14408 A23 2.17908 0.00001 -0.00071 -0.00557 0.00215 2.18123 A24 2.07565 0.00020 0.03714 0.04702 0.07964 2.15530 A25 1.96662 -0.00024 -0.00444 0.00048 -0.00878 1.95785 A26 1.77957 -0.00033 -0.01446 0.00649 -0.00720 1.77237 A27 0.74389 -0.00026 -0.03824 -0.07563 -0.11360 0.63029 A28 2.18654 0.00026 -0.00217 -0.00217 -0.00507 2.18147 A29 1.98798 -0.00009 0.00124 -0.00044 0.00110 1.98908 A30 2.10866 -0.00017 0.00098 0.00263 0.00393 2.11259 A31 2.02168 -0.00003 -0.00371 -0.00191 -0.00575 2.01592 A32 2.01149 0.00002 -0.00477 -0.00239 -0.00729 2.00420 A33 1.94779 -0.00009 -0.00431 -0.00352 -0.00803 1.93977 A34 1.84846 -0.00020 -0.00011 -0.01355 -0.01368 1.83478 A35 2.49052 0.00063 0.04885 0.09801 0.14539 2.63592 A36 1.37647 0.00034 -0.00594 -0.06342 -0.06978 1.30669 A37 1.72694 -0.00016 -0.00011 -0.01565 -0.01637 1.71057 D1 -3.09701 -0.00077 -0.02834 -0.01418 -0.04269 -3.13971 D2 0.05118 -0.00051 -0.02761 -0.01078 -0.03841 0.01277 D3 1.40623 -0.00013 -0.01493 -0.00107 -0.01612 1.39011 D4 0.01253 -0.00054 -0.01913 -0.01079 -0.02971 -0.01717 D5 -3.12246 -0.00029 -0.01841 -0.00739 -0.02542 3.13530 D6 -1.76741 0.00010 -0.00572 0.00232 -0.00313 -1.77054 D7 -0.43384 -0.00014 -0.02088 -0.07272 -0.09293 -0.52677 D8 2.70372 0.00003 -0.01275 -0.06701 -0.07880 2.62493 D9 2.73796 -0.00035 -0.02958 -0.07595 -0.10521 2.63275 D10 -0.40766 -0.00018 -0.02145 -0.07025 -0.09108 -0.49874 D11 1.54140 0.00018 0.02724 -0.00198 0.02505 1.56645 D12 -1.59398 0.00041 0.02792 0.00122 0.02907 -1.56491 D13 -0.03248 -0.00007 0.00677 -0.00012 0.00643 -0.02605 D14 -2.10480 0.00013 -0.01349 -0.00108 -0.01362 -2.11842 D15 2.05078 0.00018 -0.01175 0.00226 -0.00926 2.04153 D16 0.08339 0.00016 -0.01483 0.00059 -0.01450 0.06889 D17 -0.10299 0.00008 0.01196 0.00537 0.01665 -0.08634 D18 1.57695 -0.00026 0.00018 -0.03481 -0.03559 1.54136 D19 3.10688 -0.00108 -0.01570 -0.02240 -0.03657 3.07031 D20 -1.43517 0.00087 0.03738 0.09620 0.13608 -1.29909 D21 0.24477 0.00053 0.02560 0.05603 0.08384 0.32861 D22 1.77470 -0.00029 0.00972 0.06843 0.08286 1.85756 D23 3.12803 0.00051 0.02530 0.01380 0.03829 -3.11686 D24 -1.47521 0.00016 0.01351 -0.02637 -0.01395 -1.48916 D25 0.05472 -0.00065 -0.00237 -0.01397 -0.01493 0.03979 D26 0.36430 0.00018 0.01474 -0.00330 0.00972 0.37401 D27 2.68360 0.00003 -0.00143 -0.01350 -0.01656 2.66703 D28 2.30382 0.00014 0.02175 0.04252 0.06744 2.37125 D29 -1.66007 -0.00002 0.00558 0.03232 0.04116 -1.61891 D30 -2.86040 -0.00020 0.00231 -0.01084 -0.01011 -2.87051 D31 -0.54110 -0.00035 -0.01385 -0.02104 -0.03639 -0.57749 D32 -2.03877 -0.00014 -0.01959 -0.02727 -0.05154 -2.09031 D33 2.24628 0.00039 0.00013 0.04154 0.04473 2.29101 D34 0.08717 0.00016 -0.01562 0.00065 -0.01520 0.07197 D35 2.07986 0.00023 0.02487 0.10570 0.12960 2.20947 D36 -0.97989 0.00063 0.03735 0.11336 0.14924 -0.83065 D37 -0.03074 -0.00006 0.00646 -0.00019 0.00608 -0.02466 D38 1.75729 -0.00022 0.00847 0.02113 0.03301 1.79029 D39 -2.38493 0.00031 0.01231 0.01894 0.03374 -2.35119 D40 -0.39919 0.00034 0.01626 0.03342 0.05247 -0.34672 D41 -1.31962 0.00055 0.02151 0.03904 0.06034 -1.25929 D42 1.88327 -0.00051 -0.00359 0.01387 0.01248 1.89575 D43 0.06812 -0.00017 -0.00926 -0.01562 -0.02254 0.04558 D44 3.12174 0.00026 0.01567 0.00160 0.01758 3.13932 D45 -0.01556 0.00008 0.00702 -0.00446 0.00251 -0.01305 D46 -0.02942 0.00001 0.01376 0.00626 0.01793 -0.01149 D47 3.11647 -0.00017 0.00512 0.00020 0.00286 3.11933 D48 -0.90615 0.00023 0.04353 0.07883 0.12670 -0.77946 D49 2.23973 0.00005 0.03488 0.07277 0.11163 2.35136 D50 -1.52360 -0.00022 -0.04062 -0.04161 -0.07944 -1.60304 D51 1.60925 -0.00045 -0.04232 -0.03732 -0.07905 1.53019 D52 0.16113 -0.00006 -0.00423 -0.00503 -0.00866 0.15247 D53 1.67668 0.00007 -0.02428 -0.02544 -0.05266 1.62401 D54 -2.19665 0.00024 0.00196 0.03286 0.03390 -2.16275 D55 -0.26634 0.00029 0.01669 0.04033 0.05725 -0.20909 Item Value Threshold Converged? Maximum Force 0.001974 0.000450 NO RMS Force 0.000451 0.000300 NO Maximum Displacement 0.349273 0.001800 NO RMS Displacement 0.092033 0.001200 NO Predicted change in Energy=-3.834570D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.708700 -0.809570 -0.526909 2 6 0 0.610824 -0.966925 -0.657007 3 6 0 2.166975 0.600976 1.963371 4 6 0 2.038569 1.809476 2.522499 5 6 0 -0.804553 1.648376 -0.167586 6 6 0 -1.362601 0.503577 -0.565875 7 1 0 -1.380785 -1.663516 -0.400317 8 1 0 2.655946 2.659768 2.284496 9 1 0 -1.318942 2.599309 -0.213697 10 1 0 -2.387006 0.478993 -0.951412 11 7 0 3.075112 0.318975 0.907336 12 1 0 3.849499 0.962865 0.815375 13 1 0 3.391827 -0.641492 0.864122 14 17 0 1.312152 -2.551727 -0.603292 15 1 0 1.346310 -0.174724 -0.791905 16 1 0 0.195136 1.743197 0.241796 17 1 0 1.304148 2.031588 3.278325 18 1 0 1.501523 -0.235116 2.217543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335226 0.000000 3 C 4.057172 3.427288 0.000000 4 C 4.868858 4.456020 1.337753 0.000000 5 C 2.485920 3.013739 3.803683 3.917378 0.000000 6 C 1.467467 2.462739 4.343326 4.776126 1.334397 7 H 1.094050 2.125472 4.827167 5.683001 3.369693 8 H 5.591167 5.097830 2.140289 1.077403 4.360123 9 H 3.477205 4.079037 4.569965 4.402668 1.082126 10 H 2.158079 3.341307 5.408289 5.781346 2.118017 11 N 4.200941 3.189581 1.421073 2.429972 4.239642 12 H 5.071531 4.047347 2.068755 2.628781 4.805865 13 H 4.333306 3.186490 2.062120 3.254038 4.890554 14 Cl 2.669230 1.733881 4.154277 5.414641 4.723467 15 H 2.167099 1.089367 2.977709 3.924481 2.887850 16 H 2.815040 2.885378 2.855983 2.933299 1.084418 17 H 5.157862 4.995860 2.126082 1.077024 4.058051 18 H 3.570308 3.097084 1.098399 2.135830 3.815019 6 7 8 9 10 6 C 0.000000 7 H 2.173483 0.000000 8 H 5.377964 6.495706 0.000000 9 H 2.125565 4.267356 4.695142 0.000000 10 H 1.094828 2.430335 6.376382 2.486106 0.000000 11 N 4.679500 5.049281 2.748014 5.075859 5.771939 12 H 5.411541 5.977595 2.542118 5.518126 6.499974 13 H 5.095160 5.041939 3.668420 5.818576 6.160077 14 Cl 4.060860 2.842890 6.107764 5.797207 4.794811 15 H 2.801674 3.131594 4.383348 3.890135 3.793472 16 H 2.148379 3.808087 3.326907 1.798008 3.112783 17 H 4.921813 5.864730 1.791554 4.404217 5.824590 18 H 4.061562 4.147435 3.117295 4.679735 5.066842 11 12 13 14 15 11 N 0.000000 12 H 1.011299 0.000000 13 H 1.012262 1.669072 0.000000 14 Cl 3.692013 4.561042 3.182349 0.000000 15 H 2.473847 3.184873 2.672908 2.384719 0.000000 16 H 3.281099 3.780513 4.036442 4.517551 2.464176 17 H 3.419203 3.699609 4.163188 6.006146 4.629943 18 H 2.121283 2.985670 2.360114 3.655087 3.014053 16 17 18 16 H 0.000000 17 H 3.245549 0.000000 18 H 3.086089 2.510411 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 -1.536827 -1.080468 -0.307797 2 6 0 -1.180869 0.054394 0.299007 3 6 0 2.091807 0.727613 -0.464323 4 6 0 3.209812 -0.006973 -0.458801 5 6 0 0.347507 -2.541236 0.395935 6 6 0 -0.913543 -2.374558 -0.007285 7 1 0 -2.333413 -1.107440 -1.057244 8 1 0 3.915856 -0.036073 0.354497 9 1 0 0.771558 -3.513479 0.610227 10 1 0 -1.578258 -3.232477 -0.151435 11 7 0 1.647374 1.486074 0.652218 12 1 0 2.360013 1.721839 1.329925 13 1 0 1.082939 2.293645 0.420023 14 17 0 -1.965251 1.546484 -0.106893 15 1 0 -0.406138 0.167149 1.056501 16 1 0 1.065023 -1.740977 0.539876 17 1 0 3.507335 -0.629453 -1.285832 18 1 0 1.385414 0.711903 -1.305300 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4890335 1.0617793 0.6584969 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 212.8288801506 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\1st optimise to minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.006459 0.004969 0.002863 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) = 0.474544354086E-01 A.U. after 13 cycles NFock= 12 Conv=0.96D-08 -V/T= 1.0018 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 0.001076650 0.000405440 -0.000188911 2 6 -0.001284290 -0.000822102 0.000364057 3 6 -0.001529044 -0.000760153 -0.000478693 4 6 0.001678840 0.001444905 0.001661078 5 6 -0.000138430 0.001277204 0.000156381 6 6 -0.000136134 0.000244452 0.000124171 7 1 0.000011102 -0.000023099 0.000165914 8 1 0.000016439 -0.000337119 0.000070031 9 1 -0.000237464 -0.000424509 0.000087890 10 1 0.000121343 0.000121035 -0.000126056 11 7 0.000554050 0.000142695 -0.000182152 12 1 0.000033699 0.000058349 -0.000077298 13 1 0.000183870 -0.000127624 -0.000040703 14 17 0.000019252 0.000336624 0.000163257 15 1 0.000315505 0.000331470 -0.000746409 16 1 -0.000220137 -0.001699708 -0.000257868 17 1 -0.000998852 -0.000083901 -0.000956772 18 1 0.000533600 -0.000083960 0.000262082 ------------------------------------------------------------------- Cartesian Forces: Max 0.001699708 RMS 0.000658939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000806500 RMS 0.000232135 Search for a local minimum. Step number 35 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 32 34 35 DE= -3.83D-04 DEPred=-3.83D-04 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 7.21D-01 DXNew= 2.5227D+00 2.1622D+00 Trust test= 9.99D-01 RLast= 7.21D-01 DXMaxT set to 2.16D+00 ITU= 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00055 0.00341 0.00404 0.00580 0.00811 Eigenvalues --- 0.01255 0.02098 0.02192 0.02207 0.02440 Eigenvalues --- 0.02632 0.02816 0.02992 0.03464 0.04006 Eigenvalues --- 0.04442 0.05747 0.06505 0.07220 0.08929 Eigenvalues --- 0.09895 0.10548 0.11384 0.13012 0.13359 Eigenvalues --- 0.15033 0.15840 0.16063 0.16292 0.16411 Eigenvalues --- 0.17261 0.19827 0.27098 0.28740 0.32945 Eigenvalues --- 0.33750 0.33849 0.35230 0.36153 0.36757 Eigenvalues --- 0.37268 0.44791 0.46996 0.47719 0.49396 Eigenvalues --- 0.62170 0.76910 0.79191 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 RFO step: Lambda=-2.13678619D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.83976 0.80068 -0.64044 Iteration 1 RMS(Cart)= 0.01865474 RMS(Int)= 0.00038801 Iteration 2 RMS(Cart)= 0.00011582 RMS(Int)= 0.00036255 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00036255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52321 -0.00076 0.00258 -0.00294 -0.00052 2.52269 R2 2.77311 0.00008 0.00149 -0.00101 0.00035 2.77346 R3 2.06745 0.00003 -0.00010 -0.00009 -0.00020 2.06726 R4 3.27656 -0.00029 -0.00009 -0.00129 -0.00138 3.27518 R5 2.05860 0.00059 0.00011 0.00130 0.00136 2.05997 R6 5.85264 -0.00008 0.04362 0.01217 0.05584 5.90848 R7 2.52799 0.00081 -0.00284 0.00360 0.00080 2.52879 R8 2.68544 0.00070 -0.00054 0.00138 0.00084 2.68627 R9 5.62706 0.00028 0.04504 0.01576 0.06066 5.68771 R10 2.07567 -0.00030 0.00103 -0.00163 -0.00063 2.07505 R11 2.03600 -0.00027 -0.00027 -0.00131 -0.00158 2.03442 R12 5.54313 0.00048 0.04353 0.02149 0.06606 5.60919 R13 2.03528 0.00011 0.00003 0.00001 0.00052 2.03580 R14 2.52165 -0.00046 -0.00026 -0.00017 -0.00039 2.52125 R15 2.04492 -0.00026 0.00020 -0.00081 -0.00062 2.04431 R16 2.04925 0.00007 -0.00085 -0.00208 -0.00218 2.04707 R17 7.66860 -0.00024 0.02805 -0.01551 0.01162 7.68023 R18 2.06893 -0.00007 -0.00044 0.00002 -0.00042 2.06851 R19 1.91108 0.00007 -0.00005 -0.00021 -0.00025 1.91083 R20 1.91290 0.00018 0.00017 -0.00006 0.00011 1.91301 A1 2.14507 0.00036 -0.00028 0.00194 0.00130 2.14637 A2 2.12513 -0.00020 0.00012 -0.00123 -0.00096 2.12417 A3 2.01285 -0.00016 0.00024 -0.00069 -0.00029 2.01255 A4 2.09951 0.00024 -0.00028 0.00064 0.00052 2.10004 A5 2.20629 -0.00011 0.00097 -0.00022 0.00049 2.20678 A6 1.73750 -0.00006 0.00630 0.00721 0.01336 1.75086 A7 1.97734 -0.00013 -0.00069 -0.00042 -0.00101 1.97633 A8 1.64175 -0.00024 -0.00485 -0.00757 -0.01237 1.62938 A9 1.31701 0.00022 -0.00183 -0.00041 -0.00219 1.31482 A10 2.15461 -0.00038 -0.00193 -0.00147 -0.00323 2.15138 A11 2.20883 -0.00014 -0.00800 -0.00347 -0.01152 2.19731 A12 2.13267 0.00007 0.00018 0.00319 0.00341 2.13609 A13 0.97256 0.00027 0.00899 0.00948 0.01852 0.99108 A14 1.99113 0.00033 0.00161 -0.00107 0.00022 1.99136 A15 1.41907 0.00012 -0.00252 -0.00181 -0.00419 1.41488 A16 2.17198 -0.00011 0.00158 -0.00102 0.00021 2.17219 A17 1.28172 -0.00007 0.00365 -0.00023 0.00354 1.28526 A18 2.14727 -0.00016 -0.00202 -0.00105 -0.00328 2.14399 A19 1.77848 0.00017 0.00042 0.00019 0.00045 1.77893 A20 1.96385 0.00027 0.00091 0.00224 0.00314 1.96699 A21 1.69286 -0.00042 -0.00794 -0.01245 -0.02024 1.67263 A22 2.14408 -0.00016 0.00129 0.00067 0.00141 2.14549 A23 2.18123 -0.00015 -0.00067 -0.00716 -0.00623 2.17500 A24 2.15530 -0.00003 0.00427 -0.00160 0.00196 2.15726 A25 1.95785 0.00031 -0.00063 0.00648 0.00479 1.96264 A26 1.77237 0.00013 -0.00548 -0.00387 -0.00919 1.76318 A27 0.63029 0.00000 0.00067 0.00752 0.00831 0.63860 A28 2.18147 -0.00008 -0.00018 -0.00241 -0.00283 2.17864 A29 1.98908 0.00014 0.00039 0.00175 0.00224 1.99132 A30 2.11259 -0.00006 -0.00018 0.00065 0.00057 2.11316 A31 2.01592 0.00002 -0.00078 -0.00024 -0.00108 2.01484 A32 2.00420 0.00014 -0.00102 0.00164 0.00056 2.00476 A33 1.93977 -0.00009 -0.00069 -0.00010 -0.00087 1.93889 A34 1.83478 -0.00040 0.00214 -0.00049 0.00153 1.83632 A35 2.63592 0.00005 -0.00090 -0.00705 -0.00844 2.62748 A36 1.30669 0.00040 0.00846 0.01428 0.02254 1.32923 A37 1.71057 0.00006 0.00257 0.00218 0.00455 1.71512 D1 -3.13971 -0.00011 -0.00615 -0.00181 -0.00811 3.13537 D2 0.01277 -0.00008 -0.00650 -0.00213 -0.00875 0.00402 D3 1.39011 0.00015 -0.00426 0.00253 -0.00187 1.38825 D4 -0.01717 -0.00010 -0.00401 -0.00026 -0.00433 -0.02151 D5 3.13530 -0.00007 -0.00437 -0.00058 -0.00498 3.13033 D6 -1.77054 0.00015 -0.00212 0.00407 0.00191 -1.76863 D7 -0.52677 -0.00015 0.00532 0.00254 0.00784 -0.51893 D8 2.62493 -0.00017 0.00678 0.00340 0.01021 2.63513 D9 2.63275 -0.00015 0.00330 0.00109 0.00430 2.63705 D10 -0.49874 -0.00018 0.00476 0.00196 0.00666 -0.49207 D11 1.56645 0.00010 0.00847 0.00495 0.01321 1.57966 D12 -1.56491 0.00013 0.00814 0.00464 0.01260 -1.55231 D13 -0.02605 -0.00002 0.00208 -0.00393 -0.00198 -0.02803 D14 -2.11842 0.00017 -0.00400 0.01234 0.00826 -2.11017 D15 2.04153 0.00000 -0.00390 0.01215 0.00830 2.04982 D16 0.06889 0.00007 -0.00447 0.01067 0.00609 0.07497 D17 -0.08634 0.00007 0.00282 0.00127 0.00412 -0.08222 D18 1.54136 0.00026 0.00578 0.00161 0.00699 1.54835 D19 3.07031 -0.00026 -0.00134 -0.01360 -0.01460 3.05572 D20 -1.29909 -0.00002 -0.00467 -0.00892 -0.01346 -1.31255 D21 0.32861 0.00017 -0.00170 -0.00858 -0.01059 0.31802 D22 1.85756 -0.00035 -0.00882 -0.02379 -0.03218 1.82539 D23 -3.11686 -0.00014 0.00546 -0.00625 -0.00075 -3.11761 D24 -1.48916 0.00005 0.00843 -0.00591 0.00212 -1.48704 D25 0.03979 -0.00047 0.00131 -0.02111 -0.01946 0.02033 D26 0.37401 -0.00015 0.00520 -0.01962 -0.01458 0.35944 D27 2.66703 -0.00013 0.00200 -0.01831 -0.01643 2.65060 D28 2.37125 -0.00005 -0.00084 -0.01946 -0.02005 2.35120 D29 -1.61891 -0.00002 -0.00404 -0.01815 -0.02191 -1.64082 D30 -2.87051 0.00003 0.00268 -0.01240 -0.00986 -2.88037 D31 -0.57749 0.00006 -0.00052 -0.01109 -0.01172 -0.58920 D32 -2.09031 -0.00007 -0.00072 0.00951 0.00866 -2.08165 D33 2.29101 0.00022 -0.00711 0.00463 -0.00233 2.28868 D34 0.07197 0.00006 -0.00473 0.01108 0.00625 0.07823 D35 2.20947 -0.00010 -0.00937 -0.00828 -0.01779 2.19168 D36 -0.83065 -0.00025 -0.00679 -0.01509 -0.02202 -0.85267 D37 -0.02466 -0.00003 0.00199 -0.00377 -0.00191 -0.02657 D38 1.79029 0.00019 -0.00141 0.02732 0.02647 1.81676 D39 -2.35119 0.00003 0.00024 0.02620 0.02681 -2.32438 D40 -0.34672 0.00023 -0.00095 0.02499 0.02445 -0.32227 D41 -1.25929 0.00032 0.00020 0.00550 0.00573 -1.25356 D42 1.89575 0.00003 -0.00365 -0.00776 -0.01098 1.88477 D43 0.04558 -0.00003 -0.00063 -0.00270 -0.00281 0.04277 D44 3.13932 0.00001 0.00437 0.00401 0.00823 -3.13564 D45 -0.01305 0.00004 0.00282 0.00309 0.00572 -0.00733 D46 -0.01149 -0.00008 0.00344 0.00199 0.00479 -0.00670 D47 3.11933 -0.00005 0.00189 0.00107 0.00228 3.12161 D48 -0.77946 -0.00004 -0.00035 -0.00520 -0.00466 -0.78412 D49 2.35136 -0.00001 -0.00190 -0.00612 -0.00718 2.34419 D50 -1.60304 -0.00021 -0.00589 -0.02132 -0.02679 -1.62983 D51 1.53019 -0.00029 -0.00674 -0.02318 -0.02992 1.50027 D52 0.15247 -0.00008 -0.00055 -0.01167 -0.01190 0.14058 D53 1.62401 -0.00008 -0.00270 0.00543 0.00190 1.62592 D54 -2.16275 -0.00021 -0.00453 -0.00070 -0.00583 -2.16858 D55 -0.20909 0.00014 -0.00152 0.01341 0.01230 -0.19679 Item Value Threshold Converged? Maximum Force 0.000806 0.000450 NO RMS Force 0.000232 0.000300 YES Maximum Displacement 0.088243 0.001800 NO RMS Displacement 0.018664 0.001200 NO Predicted change in Energy=-7.572933D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.726059 -0.809616 -0.539092 2 6 0 0.593370 -0.967566 -0.666562 3 6 0 2.186770 0.599071 1.974626 4 6 0 2.051077 1.809609 2.528616 5 6 0 -0.817878 1.646362 -0.178031 6 6 0 -1.380572 0.503526 -0.574725 7 1 0 -1.397896 -1.663801 -0.413705 8 1 0 2.665059 2.661072 2.289790 9 1 0 -1.331475 2.597832 -0.212867 10 1 0 -2.407551 0.480829 -0.952832 11 7 0 3.105069 0.319947 0.926045 12 1 0 3.869351 0.975303 0.832031 13 1 0 3.438523 -0.635386 0.895336 14 17 0 1.295080 -2.551112 -0.604899 15 1 0 1.329901 -0.175887 -0.804610 16 1 0 0.185453 1.732215 0.221239 17 1 0 1.300702 2.032635 3.268728 18 1 0 1.526510 -0.241002 2.227777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334949 0.000000 3 C 4.097285 3.459646 0.000000 4 C 4.897311 4.477362 1.338177 0.000000 5 C 2.484074 3.010466 3.841700 3.947593 0.000000 6 C 1.467651 2.463532 4.385686 4.807577 1.334190 7 H 1.093947 2.124575 4.865650 5.711151 3.368849 8 H 5.616755 5.118489 2.140079 1.076569 4.387554 9 H 3.476155 4.077123 4.599806 4.424781 1.081800 10 H 2.159594 3.344447 5.449016 5.810809 2.117981 11 N 4.254419 3.240790 1.421515 2.428626 4.285776 12 H 5.117002 4.092991 2.068370 2.623088 4.841556 13 H 4.408138 3.262632 2.062919 3.251247 4.947266 14 Cl 2.668734 1.733153 4.168059 5.422761 4.718644 15 H 2.167737 1.090088 3.009807 3.946224 2.885506 16 H 2.805327 2.871133 2.891998 2.968254 1.083264 17 H 5.165815 4.998803 2.124834 1.077298 4.064202 18 H 3.612887 3.126635 1.098067 2.137914 3.853078 6 7 8 9 10 6 C 0.000000 7 H 2.173370 0.000000 8 H 5.406254 6.520815 0.000000 9 H 2.125904 4.266880 4.715886 0.000000 10 H 1.094608 2.430946 6.403080 2.487406 0.000000 11 N 4.733602 5.099694 2.744864 5.115545 5.826237 12 H 5.455568 6.021679 2.533220 5.547343 6.544444 13 H 5.165450 5.114897 3.661883 5.868108 6.232033 14 Cl 4.060891 2.841829 6.117429 5.793454 4.798250 15 H 2.803767 3.131704 4.405258 3.889293 3.797604 16 H 2.143751 3.800404 3.360079 1.799670 3.109353 17 H 4.929456 5.874214 1.792965 4.401058 5.829306 18 H 4.106028 4.189742 3.118040 4.709968 5.110201 11 12 13 14 15 11 N 0.000000 12 H 1.011166 0.000000 13 H 1.012322 1.668514 0.000000 14 Cl 3.723283 4.596438 3.242693 0.000000 15 H 2.528288 3.233054 2.747224 2.383861 0.000000 16 H 3.318947 3.810130 4.079510 4.501185 2.450098 17 H 3.417193 3.695052 4.161923 6.001313 4.633628 18 H 2.121560 2.986036 2.363626 3.662544 3.039452 16 17 18 16 H 0.000000 17 H 3.259022 0.000000 18 H 3.117405 2.510775 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 -1.586572 -1.038264 -0.303563 2 6 0 -1.189717 0.083570 0.301485 3 6 0 2.131320 0.675991 -0.465915 4 6 0 3.218327 -0.104461 -0.460469 5 6 0 0.248188 -2.559599 0.396308 6 6 0 -1.006521 -2.353590 -0.007835 7 1 0 -2.385178 -1.036680 -1.051190 8 1 0 3.922619 -0.162267 0.351709 9 1 0 0.645874 -3.544644 0.600811 10 1 0 -1.696199 -3.190175 -0.158290 11 7 0 1.725461 1.455429 0.651431 12 1 0 2.448677 1.650570 1.330647 13 1 0 1.207339 2.293741 0.419963 14 17 0 -1.916598 1.602745 -0.107866 15 1 0 -0.412491 0.169479 1.060979 16 1 0 0.982728 -1.777628 0.546083 17 1 0 3.477527 -0.750933 -1.282332 18 1 0 1.422894 0.691972 -1.304740 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4763651 1.0522830 0.6523746 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 212.3613584677 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\1st optimise to minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999867 0.000136 -0.000319 0.016323 Ang= 1.87 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) = 0.473661738906E-01 A.U. after 12 cycles NFock= 11 Conv=0.56D-08 -V/T= 1.0018 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 0.000568939 0.000500331 -0.000179692 2 6 -0.000369053 -0.000268421 0.000296697 3 6 -0.000639365 -0.000367538 -0.000566635 4 6 0.000192481 0.000741926 0.000928850 5 6 -0.000328062 0.001134586 0.000312984 6 6 -0.000343436 -0.000207065 -0.000107347 7 1 -0.000086603 -0.000072959 0.000219817 8 1 0.000302570 -0.000100022 0.000270925 9 1 -0.000107752 -0.000299741 -0.000075290 10 1 0.000087737 0.000001448 -0.000130052 11 7 0.000056326 -0.000249082 -0.000217417 12 1 0.000172237 0.000079627 -0.000086521 13 1 -0.000002569 -0.000001743 -0.000111144 14 17 0.000043459 0.000055630 0.000048247 15 1 0.000201018 0.000074487 -0.000305948 16 1 0.000313991 -0.001080496 0.000083356 17 1 -0.000478121 0.000002585 -0.000600813 18 1 0.000416206 0.000056448 0.000219984 ------------------------------------------------------------------- Cartesian Forces: Max 0.001134586 RMS 0.000376471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000613711 RMS 0.000149327 Search for a local minimum. Step number 36 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 35 36 DE= -8.83D-05 DEPred=-7.57D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 3.6363D+00 4.5714D-01 Trust test= 1.17D+00 RLast= 1.52D-01 DXMaxT set to 2.16D+00 ITU= 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00056 0.00363 0.00408 0.00471 0.00813 Eigenvalues --- 0.01270 0.02087 0.02144 0.02209 0.02446 Eigenvalues --- 0.02522 0.02798 0.03025 0.03473 0.04014 Eigenvalues --- 0.04403 0.05746 0.06497 0.07203 0.08843 Eigenvalues --- 0.09814 0.10595 0.11360 0.12968 0.13496 Eigenvalues --- 0.15068 0.15834 0.16064 0.16297 0.16420 Eigenvalues --- 0.17268 0.19701 0.27169 0.28790 0.33081 Eigenvalues --- 0.33752 0.33842 0.35262 0.35989 0.36777 Eigenvalues --- 0.37278 0.44792 0.47006 0.47769 0.49291 Eigenvalues --- 0.62295 0.77147 0.79011 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 RFO step: Lambda=-8.20569290D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.47200 -0.26826 -0.45055 0.24681 Iteration 1 RMS(Cart)= 0.01348253 RMS(Int)= 0.00030244 Iteration 2 RMS(Cart)= 0.00019914 RMS(Int)= 0.00023623 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00023623 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52269 -0.00019 -0.00138 0.00092 -0.00070 2.52199 R2 2.77346 -0.00004 -0.00014 0.00065 0.00037 2.77383 R3 2.06726 0.00014 -0.00051 0.00058 0.00007 2.06733 R4 3.27518 -0.00003 -0.00053 -0.00049 -0.00101 3.27417 R5 2.05997 0.00019 0.00048 0.00080 0.00115 2.06112 R6 5.90848 -0.00015 0.03410 -0.00378 0.03029 5.93877 R7 2.52879 0.00061 0.00148 -0.00073 0.00083 2.52962 R8 2.68627 0.00049 0.00100 -0.00017 0.00083 2.68711 R9 5.68771 0.00000 0.03503 -0.00251 0.03256 5.72027 R10 2.07505 -0.00034 -0.00020 -0.00053 -0.00075 2.07429 R11 2.03442 0.00003 -0.00145 -0.00026 -0.00172 2.03270 R12 5.60919 0.00009 0.03434 -0.00370 0.03111 5.64030 R13 2.03580 -0.00001 0.00040 0.00004 0.00070 2.03649 R14 2.52125 0.00011 -0.00020 0.00068 0.00053 2.52178 R15 2.04431 -0.00021 -0.00034 -0.00069 -0.00103 2.04328 R16 2.04707 0.00036 -0.00193 0.00126 -0.00021 2.04686 R17 7.68023 -0.00006 0.05300 -0.00839 0.04419 7.72442 R18 2.06851 -0.00004 -0.00027 -0.00011 -0.00038 2.06813 R19 1.91083 0.00019 0.00006 0.00055 0.00061 1.91144 R20 1.91301 0.00000 0.00039 -0.00008 0.00031 1.91332 A1 2.14637 0.00039 -0.00040 0.00174 0.00105 2.14742 A2 2.12417 -0.00017 0.00027 -0.00035 0.00006 2.12423 A3 2.01255 -0.00023 0.00016 -0.00137 -0.00107 2.01149 A4 2.10004 0.00009 0.00045 0.00063 0.00118 2.10122 A5 2.20678 -0.00002 -0.00010 -0.00041 -0.00068 2.20610 A6 1.75086 -0.00008 0.00481 0.00012 0.00488 1.75574 A7 1.97633 -0.00007 -0.00035 -0.00021 -0.00050 1.97583 A8 1.62938 -0.00009 -0.00765 -0.00118 -0.00882 1.62056 A9 1.31482 0.00016 0.00168 0.00119 0.00289 1.31772 A10 2.15138 0.00017 -0.00079 0.00128 0.00115 2.15253 A11 2.19731 0.00006 0.01086 0.00395 0.01466 2.21197 A12 2.13609 -0.00014 0.00179 -0.00179 -0.00043 2.13566 A13 0.99108 -0.00012 -0.01269 -0.00176 -0.01429 0.97679 A14 1.99136 -0.00002 -0.00100 0.00074 -0.00047 1.99089 A15 1.41488 0.00013 0.00138 0.00070 0.00206 1.41694 A16 2.17219 -0.00006 0.00097 0.00009 0.00073 2.17292 A17 1.28526 -0.00008 -0.01342 -0.00315 -0.01605 1.26921 A18 2.14399 -0.00005 -0.00246 -0.00126 -0.00353 2.14047 A19 1.77893 0.00019 0.00161 0.00340 0.00483 1.78376 A20 1.96699 0.00010 0.00159 0.00116 0.00264 1.96964 A21 1.67263 -0.00022 0.00048 -0.00216 -0.00192 1.67070 A22 2.14549 -0.00010 0.00111 0.00101 0.00175 2.14724 A23 2.17500 -0.00013 -0.00238 -0.00492 -0.00638 2.16862 A24 2.15726 -0.00003 0.01059 -0.00164 0.00859 2.16585 A25 1.96264 0.00023 0.00126 0.00393 0.00463 1.96727 A26 1.76318 0.00015 -0.00325 0.00161 -0.00140 1.76178 A27 0.63860 -0.00002 -0.01246 0.00105 -0.01148 0.62712 A28 2.17864 -0.00017 -0.00199 -0.00242 -0.00434 2.17430 A29 1.99132 0.00006 0.00106 0.00055 0.00157 1.99290 A30 2.11316 0.00011 0.00090 0.00189 0.00275 2.11591 A31 2.01484 0.00010 -0.00103 0.00104 0.00002 2.01486 A32 2.00476 0.00011 -0.00038 0.00031 -0.00007 2.00469 A33 1.93889 -0.00009 -0.00129 0.00013 -0.00114 1.93775 A34 1.83632 -0.00026 -0.00204 -0.00167 -0.00370 1.83261 A35 2.62748 0.00001 0.01701 0.00016 0.01690 2.64438 A36 1.32923 0.00024 -0.00253 0.00281 0.00030 1.32952 A37 1.71512 -0.00003 -0.00117 -0.00054 -0.00172 1.71340 D1 3.13537 -0.00006 -0.00752 0.00226 -0.00523 3.13014 D2 0.00402 -0.00007 -0.00708 0.00186 -0.00515 -0.00113 D3 1.38825 0.00007 -0.00153 0.00340 0.00191 1.39015 D4 -0.02151 -0.00002 -0.00472 0.00303 -0.00165 -0.02316 D5 3.13033 -0.00003 -0.00428 0.00263 -0.00158 3.12875 D6 -1.76863 0.00011 0.00127 0.00417 0.00548 -1.76315 D7 -0.51893 -0.00011 -0.01154 -0.00445 -0.01591 -0.53484 D8 2.63513 -0.00013 -0.00898 -0.00588 -0.01479 2.62035 D9 2.63705 -0.00015 -0.01418 -0.00518 -0.01928 2.61777 D10 -0.49207 -0.00016 -0.01162 -0.00661 -0.01815 -0.51023 D11 1.57966 0.00001 0.00653 -0.00104 0.00553 1.58519 D12 -1.55231 0.00000 0.00694 -0.00142 0.00559 -1.54672 D13 -0.02803 -0.00001 -0.00082 -0.00215 -0.00291 -0.03093 D14 -2.11017 0.00005 0.00350 0.00619 0.00985 -2.10031 D15 2.04982 0.00000 0.00411 0.00582 0.00997 2.05980 D16 0.07497 0.00005 0.00254 0.00578 0.00835 0.08333 D17 -0.08222 -0.00013 0.00322 -0.00461 -0.00152 -0.08374 D18 1.54835 0.00007 -0.00398 -0.00253 -0.00648 1.54187 D19 3.05572 -0.00024 -0.01156 -0.00688 -0.01832 3.03740 D20 -1.31255 -0.00009 0.01477 -0.00472 0.01029 -1.30226 D21 0.31802 0.00011 0.00756 -0.00265 0.00533 0.32335 D22 1.82539 -0.00020 -0.00002 -0.00700 -0.00651 1.81888 D23 -3.11761 -0.00021 0.00298 -0.00742 -0.00463 -3.12225 D24 -1.48704 -0.00001 -0.00423 -0.00534 -0.00959 -1.49663 D25 0.02033 -0.00032 -0.01181 -0.00970 -0.02143 -0.00110 D26 0.35944 -0.00003 -0.00750 0.00640 -0.00128 0.35815 D27 2.65060 0.00005 -0.01088 0.00800 -0.00306 2.64754 D28 2.35120 -0.00007 0.00043 0.01012 0.01088 2.36208 D29 -1.64082 0.00001 -0.00294 0.01172 0.00910 -1.63172 D30 -2.88037 0.00004 -0.00712 0.00885 0.00159 -2.87878 D31 -0.58920 0.00012 -0.01050 0.01045 -0.00019 -0.58939 D32 -2.08165 0.00011 -0.00295 0.00658 0.00309 -2.07856 D33 2.28868 -0.00002 0.00799 0.00758 0.01595 2.30463 D34 0.07823 0.00005 0.00262 0.00601 0.00864 0.08687 D35 2.19168 0.00010 0.01361 0.00271 0.01634 2.20802 D36 -0.85267 0.00002 0.01342 0.00008 0.01340 -0.83927 D37 -0.02657 -0.00002 -0.00081 -0.00207 -0.00282 -0.02939 D38 1.81676 0.00016 0.01772 0.01947 0.03753 1.85430 D39 -2.32438 0.00005 0.01735 0.01864 0.03626 -2.28812 D40 -0.32227 0.00014 0.01935 0.01996 0.03949 -0.28278 D41 -1.25356 0.00022 0.01120 0.00253 0.01363 -1.23993 D42 1.88477 0.00012 -0.00201 0.00049 -0.00140 1.88337 D43 0.04277 -0.00001 -0.00428 -0.00253 -0.00644 0.03633 D44 -3.13564 -0.00005 0.00470 -0.00154 0.00317 -3.13247 D45 -0.00733 -0.00004 0.00197 -0.00003 0.00196 -0.00537 D46 -0.00670 -0.00003 0.00348 0.00023 0.00352 -0.00318 D47 3.12161 -0.00002 0.00075 0.00174 0.00231 3.12392 D48 -0.78412 0.00003 0.01592 0.00064 0.01686 -0.76726 D49 2.34419 0.00005 0.01319 0.00215 0.01565 2.35983 D50 -1.62983 -0.00014 -0.02165 -0.01215 -0.03370 -1.66353 D51 1.50027 -0.00013 -0.02275 -0.01056 -0.03340 1.46687 D52 0.14058 -0.00005 -0.00663 -0.00847 -0.01552 0.12506 D53 1.62592 -0.00009 -0.00554 0.00621 0.00048 1.62640 D54 -2.16858 -0.00010 0.00381 0.00812 0.01194 -2.15664 D55 -0.19679 0.00009 0.01452 0.01227 0.02627 -0.17052 Item Value Threshold Converged? Maximum Force 0.000614 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.056539 0.001800 NO RMS Displacement 0.013631 0.001200 NO Predicted change in Energy=-2.857166D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729214 -0.811297 -0.543368 2 6 0 0.589665 -0.974394 -0.666090 3 6 0 2.190873 0.604115 1.980827 4 6 0 2.063780 1.810441 2.546976 5 6 0 -0.817702 1.641962 -0.179439 6 6 0 -1.380643 0.503304 -0.588545 7 1 0 -1.404020 -1.662206 -0.411476 8 1 0 2.674567 2.663011 2.307998 9 1 0 -1.324320 2.596463 -0.216609 10 1 0 -2.401418 0.484549 -0.982751 11 7 0 3.093445 0.331782 0.916327 12 1 0 3.856642 0.987828 0.815119 13 1 0 3.427423 -0.623149 0.875212 14 17 0 1.288309 -2.557857 -0.585493 15 1 0 1.328662 -0.185462 -0.811326 16 1 0 0.181339 1.714443 0.232729 17 1 0 1.312216 2.028523 3.287892 18 1 0 1.535830 -0.238027 2.238882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334579 0.000000 3 C 4.111187 3.473000 0.000000 4 C 4.921845 4.500235 1.338619 0.000000 5 C 2.481684 3.010453 3.846479 3.970474 0.000000 6 C 1.467848 2.464086 4.400859 4.837783 1.334470 7 H 1.093986 2.124309 4.876739 5.730389 3.363798 8 H 5.637982 5.140305 2.140106 1.075661 4.407475 9 H 3.474731 4.076321 4.599430 4.442348 1.081257 10 H 2.160681 3.342958 5.466830 5.844224 2.119687 11 N 4.248536 3.237137 1.421957 2.430155 4.267826 12 H 5.110031 4.088696 2.069033 2.624952 4.823539 13 H 4.396066 3.248362 2.063400 3.252181 4.925861 14 Cl 2.668828 1.732616 4.171174 5.430999 4.715787 15 H 2.167561 1.090699 3.027038 3.975201 2.888882 16 H 2.794781 2.864341 2.885638 2.984718 1.083152 17 H 5.187539 5.017326 2.123533 1.077666 4.087586 18 H 3.633178 3.142662 1.097669 2.137727 3.862868 6 7 8 9 10 6 C 0.000000 7 H 2.172864 0.000000 8 H 5.431301 6.537425 0.000000 9 H 2.126693 4.263870 4.729606 0.000000 10 H 1.094409 2.435101 6.429647 2.491445 0.000000 11 N 4.723507 5.095708 2.747151 5.092050 5.815785 12 H 5.443730 6.016791 2.536184 5.522186 6.530616 13 H 5.150629 5.106666 3.663130 5.842691 6.217267 14 Cl 4.061284 2.842729 6.127926 5.790417 4.798764 15 H 2.804348 3.131805 4.433447 3.889873 3.793653 16 H 2.140359 3.785515 3.379751 1.801908 3.108161 17 H 4.960296 5.889375 1.794092 4.422149 5.866287 18 H 4.129132 4.206590 3.117295 4.716379 5.138381 11 12 13 14 15 11 N 0.000000 12 H 1.011489 0.000000 13 H 1.012485 1.668259 0.000000 14 Cl 3.723439 4.596731 3.233042 0.000000 15 H 2.523249 3.226859 2.727779 2.383461 0.000000 16 H 3.295363 3.791438 4.051443 4.488588 2.452762 17 H 3.417019 3.697533 4.162510 6.003212 4.658925 18 H 2.121320 2.985966 2.363481 3.663328 3.057687 16 17 18 16 H 0.000000 17 H 3.272850 0.000000 18 H 3.109894 2.507523 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 -1.598197 -1.030102 -0.300912 2 6 0 -1.195690 0.089842 0.303086 3 6 0 2.142199 0.668530 -0.461991 4 6 0 3.233339 -0.106876 -0.469648 5 6 0 0.230955 -2.559779 0.386872 6 6 0 -1.027828 -2.349388 -0.003014 7 1 0 -2.393022 -1.024259 -1.052592 8 1 0 3.937621 -0.175599 0.340483 9 1 0 0.627590 -3.544514 0.592037 10 1 0 -1.726104 -3.180951 -0.139566 11 7 0 1.730010 1.426179 0.668509 12 1 0 2.450839 1.612110 1.353305 13 1 0 1.210264 2.267331 0.450672 14 17 0 -1.905390 1.614395 -0.114071 15 1 0 -0.422049 0.170746 1.067650 16 1 0 0.966413 -1.776139 0.521891 17 1 0 3.484752 -0.748336 -1.298312 18 1 0 1.436589 0.698276 -1.302293 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4776768 1.0474653 0.6514725 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 212.2979166030 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\1st optimise to minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.001170 0.000513 0.002880 Ang= -0.36 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) = 0.473236660727E-01 A.U. after 11 cycles NFock= 10 Conv=0.81D-08 -V/T= 1.0018 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 -0.000026630 0.000286638 -0.000040922 2 6 0.000106576 0.000201926 0.000151727 3 6 -0.000135415 -0.000025598 -0.000472854 4 6 -0.000771369 0.000004952 0.000021223 5 6 -0.000481441 0.000400262 0.000101624 6 6 -0.000090230 0.000050872 -0.000102673 7 1 -0.000099855 -0.000122569 0.000187978 8 1 0.000570173 0.000169807 0.000329984 9 1 -0.000082002 -0.000165102 -0.000093637 10 1 0.000130667 0.000021322 -0.000064359 11 7 0.000125448 -0.000078061 0.000141720 12 1 0.000023994 0.000037405 -0.000024279 13 1 -0.000032423 0.000013769 -0.000035615 14 17 0.000093142 -0.000171587 0.000005604 15 1 -0.000006703 -0.000061188 -0.000238879 16 1 0.000416113 -0.000579837 0.000243989 17 1 0.000079708 0.000044412 -0.000206170 18 1 0.000180247 -0.000027422 0.000095539 ------------------------------------------------------------------- Cartesian Forces: Max 0.000771369 RMS 0.000228401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000385035 RMS 0.000099143 Search for a local minimum. Step number 37 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 35 36 37 DE= -4.25D-05 DEPred=-2.86D-05 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 1.36D-01 DXNew= 3.6363D+00 4.0799D-01 Trust test= 1.49D+00 RLast= 1.36D-01 DXMaxT set to 2.16D+00 ITU= 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00054 0.00283 0.00370 0.00507 0.00819 Eigenvalues --- 0.01268 0.02023 0.02145 0.02213 0.02450 Eigenvalues --- 0.02597 0.02767 0.02992 0.03536 0.04025 Eigenvalues --- 0.04178 0.05695 0.06456 0.07346 0.08743 Eigenvalues --- 0.09735 0.10585 0.11349 0.12881 0.13495 Eigenvalues --- 0.15123 0.15847 0.16061 0.16316 0.16423 Eigenvalues --- 0.17256 0.19588 0.27057 0.28900 0.33165 Eigenvalues --- 0.33723 0.33837 0.35030 0.35764 0.37023 Eigenvalues --- 0.37357 0.44785 0.46999 0.47738 0.49467 Eigenvalues --- 0.62208 0.77054 0.79595 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-3.87316354D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.65367 -0.66698 -0.05364 0.08592 -0.01897 Iteration 1 RMS(Cart)= 0.00853106 RMS(Int)= 0.00012798 Iteration 2 RMS(Cart)= 0.00009099 RMS(Int)= 0.00009708 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00009708 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52199 0.00021 -0.00031 -0.00012 -0.00036 2.52163 R2 2.77383 -0.00004 0.00017 -0.00021 0.00000 2.77383 R3 2.06733 0.00018 0.00025 0.00025 0.00050 2.06783 R4 3.27417 0.00019 -0.00069 0.00061 -0.00008 3.27409 R5 2.06112 0.00004 0.00079 -0.00024 0.00059 2.06171 R6 5.93877 -0.00014 0.00959 0.00541 0.01498 5.95376 R7 2.52962 0.00015 0.00045 0.00058 0.00098 2.53060 R8 2.68711 0.00002 0.00034 -0.00017 0.00018 2.68729 R9 5.72027 0.00009 0.01140 0.00906 0.02044 5.74071 R10 2.07429 -0.00014 -0.00067 -0.00007 -0.00073 2.07356 R11 2.03270 0.00039 -0.00075 0.00124 0.00049 2.03319 R12 5.64030 -0.00010 0.01201 0.00286 0.01461 5.65491 R13 2.03649 -0.00016 0.00038 -0.00047 -0.00021 2.03629 R14 2.52178 -0.00014 0.00039 -0.00034 0.00005 2.52184 R15 2.04328 -0.00010 -0.00067 -0.00026 -0.00093 2.04235 R16 2.04686 0.00038 0.00040 0.00097 0.00114 2.04800 R17 7.72442 0.00004 0.00401 0.02070 0.02498 7.74940 R18 2.06813 -0.00010 -0.00015 -0.00065 -0.00080 2.06734 R19 1.91144 0.00004 0.00033 -0.00016 0.00017 1.91161 R20 1.91332 -0.00002 0.00003 -0.00007 -0.00004 1.91328 A1 2.14742 0.00011 0.00115 -0.00094 0.00028 2.14770 A2 2.12423 -0.00005 -0.00028 0.00026 -0.00005 2.12417 A3 2.01149 -0.00006 -0.00086 0.00070 -0.00019 2.01129 A4 2.10122 0.00001 0.00072 -0.00019 0.00051 2.10173 A5 2.20610 0.00001 -0.00044 0.00023 -0.00017 2.20593 A6 1.75574 -0.00008 0.00279 0.00108 0.00390 1.75965 A7 1.97583 -0.00002 -0.00027 -0.00004 -0.00034 1.97549 A8 1.62056 -0.00003 -0.00413 -0.00364 -0.00777 1.61279 A9 1.31772 0.00012 0.00099 0.00238 0.00336 1.32107 A10 2.15253 0.00003 0.00074 -0.00025 0.00024 2.15277 A11 2.21197 0.00003 0.00371 0.00487 0.00867 2.22064 A12 2.13566 -0.00006 -0.00043 0.00046 0.00014 2.13580 A13 0.97679 0.00006 -0.00145 -0.00320 -0.00473 0.97206 A14 1.99089 0.00004 -0.00005 0.00005 0.00012 1.99101 A15 1.41694 0.00004 0.00029 0.00073 0.00101 1.41795 A16 2.17292 -0.00005 -0.00013 -0.00095 -0.00090 2.17202 A17 1.26921 -0.00004 -0.00444 -0.00570 -0.01023 1.25898 A18 2.14047 0.00006 -0.00158 0.00197 0.00024 2.14071 A19 1.78376 0.00022 0.00248 0.00647 0.00898 1.79274 A20 1.96964 -0.00001 0.00151 -0.00093 0.00062 1.97026 A21 1.67070 -0.00006 -0.00427 0.00440 0.00011 1.67081 A22 2.14724 -0.00009 0.00075 0.00035 0.00125 2.14849 A23 2.16862 -0.00004 -0.00424 -0.00082 -0.00540 2.16321 A24 2.16585 0.00001 0.00076 0.00616 0.00714 2.17299 A25 1.96727 0.00014 0.00349 0.00047 0.00416 1.97143 A26 1.76178 0.00011 -0.00051 -0.00193 -0.00247 1.75931 A27 0.62712 -0.00003 -0.00053 -0.00601 -0.00656 0.62056 A28 2.17430 -0.00007 -0.00249 -0.00122 -0.00368 2.17062 A29 1.99290 0.00004 0.00094 0.00059 0.00152 1.99442 A30 2.11591 0.00003 0.00154 0.00060 0.00213 2.11803 A31 2.01486 0.00001 0.00036 -0.00031 0.00006 2.01492 A32 2.00469 0.00003 0.00037 -0.00013 0.00025 2.00494 A33 1.93775 0.00000 -0.00026 0.00022 -0.00003 1.93772 A34 1.83261 -0.00017 -0.00153 -0.00258 -0.00411 1.82850 A35 2.64438 -0.00002 0.00209 0.00764 0.00967 2.65405 A36 1.32952 0.00010 0.00448 -0.00521 -0.00074 1.32879 A37 1.71340 0.00001 -0.00009 -0.00058 -0.00068 1.71272 D1 3.13014 -0.00001 -0.00084 -0.00337 -0.00419 3.12595 D2 -0.00113 -0.00002 -0.00106 -0.00339 -0.00446 -0.00559 D3 1.39015 0.00008 0.00215 0.00036 0.00250 1.39265 D4 -0.02316 0.00001 0.00071 -0.00041 0.00029 -0.02288 D5 3.12875 -0.00001 0.00049 -0.00043 0.00002 3.12877 D6 -1.76315 0.00009 0.00369 0.00332 0.00698 -1.75617 D7 -0.53484 -0.00008 -0.00456 -0.00788 -0.01250 -0.54734 D8 2.62035 -0.00009 -0.00470 -0.00572 -0.01050 2.60985 D9 2.61777 -0.00010 -0.00602 -0.01067 -0.01672 2.60106 D10 -0.51023 -0.00011 -0.00615 -0.00851 -0.01471 -0.52494 D11 1.58519 -0.00001 0.00213 0.00279 0.00495 1.59014 D12 -1.54672 -0.00003 0.00192 0.00278 0.00470 -1.54202 D13 -0.03093 0.00000 -0.00221 -0.00025 -0.00245 -0.03338 D14 -2.10031 -0.00001 0.00706 0.00072 0.00777 -2.09255 D15 2.05980 -0.00001 0.00687 0.00164 0.00852 2.06832 D16 0.08333 0.00002 0.00615 0.00087 0.00705 0.09038 D17 -0.08374 -0.00012 -0.00200 -0.00213 -0.00410 -0.08785 D18 1.54187 0.00015 -0.00194 0.00235 0.00048 1.54235 D19 3.03740 0.00003 -0.00954 0.00331 -0.00631 3.03109 D20 -1.30226 -0.00022 -0.00170 0.00015 -0.00166 -1.30393 D21 0.32335 0.00004 -0.00164 0.00463 0.00292 0.32627 D22 1.81888 -0.00008 -0.00924 0.00559 -0.00387 1.81501 D23 -3.12225 -0.00024 -0.00524 -0.00550 -0.01069 -3.13294 D24 -1.49663 0.00003 -0.00518 -0.00102 -0.00611 -1.50274 D25 -0.00110 -0.00009 -0.01278 -0.00006 -0.01290 -0.01400 D26 0.35815 -0.00006 -0.00110 -0.00403 -0.00504 0.35312 D27 2.64754 -0.00003 -0.00069 -0.00415 -0.00477 2.64278 D28 2.36208 -0.00002 0.00316 0.00098 0.00399 2.36607 D29 -1.63172 0.00002 0.00356 0.00085 0.00426 -1.62746 D30 -2.87878 0.00004 0.00188 -0.00089 0.00106 -2.87773 D31 -0.58939 0.00008 0.00228 -0.00101 0.00133 -0.58806 D32 -2.07856 0.00006 0.00509 -0.00189 0.00342 -2.07514 D33 2.30463 0.00000 0.00746 0.00246 0.00977 2.31440 D34 0.08687 0.00001 0.00637 0.00084 0.00723 0.09409 D35 2.20802 0.00003 0.00258 0.00632 0.00895 2.21696 D36 -0.83927 -0.00008 -0.00043 0.00326 0.00291 -0.83636 D37 -0.02939 -0.00001 -0.00213 -0.00027 -0.00240 -0.03179 D38 1.85430 0.00013 0.02209 0.00964 0.03160 1.88590 D39 -2.28812 0.00003 0.02125 0.00682 0.02793 -2.26019 D40 -0.28278 0.00004 0.02220 0.00847 0.03053 -0.25225 D41 -1.23993 0.00009 0.00508 0.00255 0.00765 -1.23228 D42 1.88337 0.00022 -0.00165 0.00741 0.00566 1.88903 D43 0.03633 0.00000 -0.00279 -0.00160 -0.00449 0.03183 D44 -3.13247 -0.00005 0.00100 0.00317 0.00414 -3.12833 D45 -0.00537 -0.00004 0.00113 0.00087 0.00199 -0.00338 D46 -0.00318 -0.00001 0.00122 0.00387 0.00511 0.00193 D47 3.12392 0.00000 0.00135 0.00157 0.00296 3.12688 D48 -0.76726 0.00004 0.00319 0.00982 0.01285 -0.75441 D49 2.35983 0.00004 0.00332 0.00752 0.01070 2.37054 D50 -1.66353 -0.00008 -0.01691 -0.01250 -0.02953 -1.69306 D51 1.46687 -0.00005 -0.01671 -0.01186 -0.02865 1.43822 D52 0.12506 -0.00002 -0.00946 -0.00304 -0.01261 0.11246 D53 1.62640 -0.00008 0.00349 -0.00521 -0.00160 1.62480 D54 -2.15664 -0.00007 0.00564 0.00030 0.00599 -2.15065 D55 -0.17052 0.00002 0.01340 0.00625 0.01958 -0.15094 Item Value Threshold Converged? Maximum Force 0.000385 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.039265 0.001800 NO RMS Displacement 0.008600 0.001200 NO Predicted change in Energy=-1.379626D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732599 -0.811898 -0.546351 2 6 0 0.585967 -0.978048 -0.666260 3 6 0 2.192715 0.606825 1.982283 4 6 0 2.069681 1.810391 2.556372 5 6 0 -0.818681 1.638688 -0.179979 6 6 0 -1.381811 0.503541 -0.598565 7 1 0 -1.408931 -1.660808 -0.407399 8 1 0 2.683099 2.662443 2.321150 9 1 0 -1.320503 2.595167 -0.217092 10 1 0 -2.397963 0.487768 -1.003529 11 7 0 3.089512 0.339531 0.911517 12 1 0 3.850435 0.997871 0.807231 13 1 0 3.425675 -0.614391 0.865597 14 17 0 1.282892 -2.561418 -0.571176 15 1 0 1.326368 -0.191215 -0.817919 16 1 0 0.178535 1.700580 0.239851 17 1 0 1.318665 2.026664 3.298213 18 1 0 1.542378 -0.237660 2.242920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334391 0.000000 3 C 4.118766 3.479690 0.000000 4 C 4.935186 4.512444 1.339136 0.000000 5 C 2.479316 3.009453 3.848198 3.982428 0.000000 6 C 1.467850 2.464110 4.410066 4.855335 1.334499 7 H 1.094249 2.124333 4.881045 5.738807 3.359581 8 H 5.653370 5.155168 2.140297 1.075920 4.423368 9 H 3.473059 4.074830 4.597114 4.449868 1.080766 10 H 2.161384 3.341587 5.477552 5.863622 2.120609 11 N 4.249670 3.239311 1.422051 2.430849 4.260651 12 H 5.109956 4.090499 2.069227 2.625027 4.815172 13 H 4.395890 3.246964 2.063625 3.252231 4.917739 14 Cl 2.669015 1.732573 4.169616 5.432615 4.712805 15 H 2.167566 1.091009 3.037855 3.993091 2.890804 16 H 2.785825 2.856935 2.879113 2.992451 1.083756 17 H 5.200557 5.028139 2.124047 1.077556 4.100805 18 H 3.644901 3.150591 1.097281 2.137946 3.868556 6 7 8 9 10 6 C 0.000000 7 H 2.172944 0.000000 8 H 5.450604 6.548297 0.000000 9 H 2.127012 4.261145 4.740889 0.000000 10 H 1.093988 2.439249 6.449798 2.494100 0.000000 11 N 4.722285 5.096753 2.747391 5.080343 5.813928 12 H 5.440315 6.017045 2.534842 5.508103 6.525453 13 H 5.148346 5.107732 3.661652 5.830925 6.214753 14 Cl 4.061449 2.843209 6.133095 5.787349 4.799288 15 H 2.804468 3.132107 4.453969 3.889839 3.790266 16 H 2.137878 3.773315 3.395560 1.804494 3.107289 17 H 4.979694 5.896507 1.794588 4.432355 5.889526 18 H 4.144189 4.214234 3.117365 4.719392 5.156740 11 12 13 14 15 11 N 0.000000 12 H 1.011579 0.000000 13 H 1.012463 1.668297 0.000000 14 Cl 3.725286 4.600089 3.232143 0.000000 15 H 2.526127 3.228925 2.724041 2.383408 0.000000 16 H 3.282891 3.781345 4.036653 4.476828 2.452608 17 H 3.417401 3.697738 4.163206 6.001995 4.675638 18 H 2.121180 2.985778 2.363420 3.658732 3.068804 16 17 18 16 H 0.000000 17 H 3.280215 0.000000 18 H 3.103084 2.508158 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 -1.608407 -1.022183 -0.298412 2 6 0 -1.199477 0.095493 0.305057 3 6 0 2.148241 0.658912 -0.458870 4 6 0 3.239744 -0.116718 -0.476241 5 6 0 0.213945 -2.560339 0.379911 6 6 0 -1.047504 -2.345102 0.001350 7 1 0 -2.399359 -1.011170 -1.054490 8 1 0 3.947760 -0.189182 0.330646 9 1 0 0.608944 -3.545378 0.584187 10 1 0 -1.752797 -3.171766 -0.125126 11 7 0 1.738816 1.406818 0.679215 12 1 0 2.460266 1.583022 1.366057 13 1 0 1.222234 2.252082 0.470037 14 17 0 -1.893493 1.625454 -0.118462 15 1 0 -0.428961 0.171334 1.073728 16 1 0 0.950476 -1.775260 0.505214 17 1 0 3.486107 -0.755190 -1.308579 18 1 0 1.443753 0.700679 -1.299096 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4776673 1.0451141 0.6509992 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 212.2530894731 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\1st optimise to minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000643 0.000187 0.002957 Ang= -0.35 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) = 0.473039828136E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 1.0018 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 -0.000294761 -0.000044950 0.000122297 2 6 0.000396665 0.000338009 0.000031774 3 6 0.000256081 0.000474209 0.000044718 4 6 -0.000671052 -0.000458755 -0.000530917 5 6 -0.000192753 0.000049332 0.000052935 6 6 -0.000009502 0.000090639 -0.000045727 7 1 -0.000057843 -0.000041349 0.000086140 8 1 0.000364223 0.000121376 0.000282976 9 1 -0.000021914 -0.000013695 -0.000104777 10 1 0.000028770 0.000015397 -0.000070348 11 7 0.000041782 0.000035769 0.000208335 12 1 -0.000006971 0.000008819 0.000000774 13 1 -0.000039922 -0.000001768 -0.000009884 14 17 0.000074358 -0.000193652 -0.000024647 15 1 -0.000114836 -0.000155586 -0.000183207 16 1 0.000171448 -0.000162309 0.000304947 17 1 0.000199802 -0.000012217 -0.000071173 18 1 -0.000123573 -0.000049268 -0.000094214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000671052 RMS 0.000206614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000414485 RMS 0.000087331 Search for a local minimum. Step number 38 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 35 36 37 38 DE= -1.97D-05 DEPred=-1.38D-05 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 9.69D-02 DXNew= 3.6363D+00 2.9084D-01 Trust test= 1.43D+00 RLast= 9.69D-02 DXMaxT set to 2.16D+00 ITU= 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00053 0.00230 0.00374 0.00506 0.00820 Eigenvalues --- 0.01291 0.01904 0.02145 0.02218 0.02398 Eigenvalues --- 0.02705 0.02753 0.02993 0.03472 0.03774 Eigenvalues --- 0.04032 0.05608 0.06425 0.07361 0.08654 Eigenvalues --- 0.09702 0.10574 0.11443 0.12875 0.13433 Eigenvalues --- 0.15161 0.15856 0.16061 0.16311 0.16421 Eigenvalues --- 0.17254 0.19773 0.26942 0.28693 0.32964 Eigenvalues --- 0.33739 0.33864 0.35128 0.35791 0.37010 Eigenvalues --- 0.37194 0.44777 0.47009 0.47746 0.49450 Eigenvalues --- 0.62191 0.76953 0.82680 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-2.24545319D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.84057 -0.98414 -0.01217 0.15033 0.00542 Iteration 1 RMS(Cart)= 0.00765525 RMS(Int)= 0.00008575 Iteration 2 RMS(Cart)= 0.00008057 RMS(Int)= 0.00002409 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52163 0.00038 -0.00011 -0.00003 -0.00015 2.52149 R2 2.77383 0.00005 -0.00012 0.00024 0.00012 2.77395 R3 2.06783 0.00008 0.00046 -0.00014 0.00031 2.06814 R4 3.27409 0.00021 0.00029 0.00019 0.00047 3.27456 R5 2.06171 -0.00006 0.00012 -0.00032 -0.00020 2.06151 R6 5.95376 -0.00011 -0.00139 0.00785 0.00645 5.96021 R7 2.53060 -0.00041 0.00058 -0.00059 -0.00001 2.53059 R8 2.68729 -0.00016 -0.00011 -0.00025 -0.00037 2.68692 R9 5.74071 0.00016 0.00215 0.01109 0.01325 5.75397 R10 2.07356 0.00005 -0.00043 0.00051 0.00008 2.07364 R11 2.03319 0.00024 0.00093 -0.00011 0.00082 2.03401 R12 5.65491 -0.00015 -0.00323 0.00615 0.00291 5.65782 R13 2.03629 -0.00015 -0.00036 0.00006 -0.00030 2.03599 R14 2.52184 -0.00006 0.00003 0.00004 0.00008 2.52192 R15 2.04235 0.00000 -0.00054 -0.00003 -0.00057 2.04178 R16 2.04800 0.00018 0.00138 0.00038 0.00175 2.04975 R17 7.74940 -0.00001 0.01062 0.01403 0.02466 7.77406 R18 2.06734 0.00000 -0.00054 0.00014 -0.00040 2.06694 R19 1.91161 0.00000 0.00009 0.00002 0.00010 1.91171 R20 1.91328 -0.00001 -0.00011 0.00008 -0.00004 1.91324 A1 2.14770 -0.00006 -0.00008 -0.00072 -0.00079 2.14691 A2 2.12417 0.00005 0.00007 0.00058 0.00064 2.12482 A3 2.01129 0.00001 0.00002 0.00013 0.00015 2.01145 A4 2.10173 -0.00004 0.00017 -0.00001 0.00015 2.10188 A5 2.20593 0.00004 -0.00012 0.00011 -0.00001 2.20592 A6 1.75965 -0.00006 0.00046 -0.00136 -0.00091 1.75874 A7 1.97549 0.00000 -0.00005 -0.00011 -0.00015 1.97534 A8 1.61279 0.00002 -0.00320 0.00005 -0.00315 1.60963 A9 1.32107 0.00007 0.00267 0.00099 0.00367 1.32474 A10 2.15277 0.00001 0.00054 0.00039 0.00095 2.15372 A11 2.22064 0.00005 0.00648 0.00258 0.00907 2.22971 A12 2.13580 -0.00001 -0.00036 -0.00104 -0.00143 2.13437 A13 0.97206 0.00006 -0.00412 -0.00149 -0.00561 0.96645 A14 1.99101 0.00001 0.00016 0.00063 0.00079 1.99180 A15 1.41795 -0.00006 0.00111 -0.00055 0.00057 1.41852 A16 2.17202 0.00000 -0.00095 0.00049 -0.00041 2.17161 A17 1.25898 0.00001 -0.00632 -0.00286 -0.00913 1.24985 A18 2.14071 0.00007 0.00129 -0.00016 0.00116 2.14187 A19 1.79274 0.00017 0.00673 0.00367 0.01037 1.80311 A20 1.97026 -0.00006 -0.00036 -0.00031 -0.00067 1.96959 A21 1.67081 -0.00002 0.00325 0.00069 0.00394 1.67475 A22 2.14849 -0.00004 0.00054 0.00012 0.00064 2.14912 A23 2.16321 0.00000 -0.00267 -0.00019 -0.00278 2.16044 A24 2.17299 0.00001 0.00403 0.00199 0.00596 2.17895 A25 1.97143 0.00004 0.00213 0.00008 0.00216 1.97359 A26 1.75931 0.00008 -0.00040 0.00120 0.00082 1.76014 A27 0.62056 -0.00007 -0.00455 -0.00430 -0.00885 0.61171 A28 2.17062 -0.00004 -0.00200 -0.00062 -0.00260 2.16803 A29 1.99442 0.00002 0.00070 0.00020 0.00089 1.99531 A30 2.11803 0.00002 0.00128 0.00043 0.00171 2.11974 A31 2.01492 0.00000 0.00025 0.00005 0.00030 2.01523 A32 2.00494 -0.00001 0.00017 -0.00004 0.00013 2.00507 A33 1.93772 0.00002 0.00032 0.00007 0.00039 1.93810 A34 1.82850 -0.00006 -0.00309 -0.00092 -0.00402 1.82448 A35 2.65405 0.00005 0.00623 0.00554 0.01180 2.66585 A36 1.32879 0.00004 -0.00380 -0.00152 -0.00533 1.32345 A37 1.71272 0.00005 -0.00094 0.00059 -0.00035 1.71237 D1 3.12595 0.00002 -0.00128 0.00059 -0.00069 3.12525 D2 -0.00559 0.00000 -0.00143 0.00111 -0.00032 -0.00591 D3 1.39265 0.00005 0.00221 0.00138 0.00360 1.39625 D4 -0.02288 0.00001 0.00131 -0.00050 0.00081 -0.02206 D5 3.12877 -0.00001 0.00116 0.00002 0.00119 3.12996 D6 -1.75617 0.00004 0.00480 0.00029 0.00511 -1.75107 D7 -0.54734 -0.00006 -0.00894 -0.00522 -0.01415 -0.56149 D8 2.60985 -0.00007 -0.00787 -0.00622 -0.01408 2.59577 D9 2.60106 -0.00005 -0.01138 -0.00421 -0.01558 2.58548 D10 -0.52494 -0.00006 -0.01030 -0.00520 -0.01550 -0.54044 D11 1.59014 -0.00003 0.00118 -0.00032 0.00084 1.59098 D12 -1.54202 -0.00005 0.00103 0.00017 0.00119 -1.54083 D13 -0.03338 0.00001 -0.00137 0.00071 -0.00067 -0.03405 D14 -2.09255 -0.00007 0.00390 -0.00214 0.00178 -2.09077 D15 2.06832 -0.00003 0.00449 -0.00192 0.00255 2.07087 D16 0.09038 -0.00002 0.00386 -0.00173 0.00213 0.09251 D17 -0.08785 -0.00008 -0.00396 -0.00101 -0.00498 -0.09282 D18 1.54235 0.00014 0.00044 0.00151 0.00196 1.54431 D19 3.03109 0.00010 -0.00020 0.00052 0.00030 3.03139 D20 -1.30393 -0.00019 -0.00152 -0.00033 -0.00185 -1.30578 D21 0.32627 0.00003 0.00288 0.00218 0.00509 0.33136 D22 1.81501 -0.00001 0.00225 0.00120 0.00343 1.81844 D23 -3.13294 -0.00014 -0.00841 -0.00072 -0.00914 3.14110 D24 -1.50274 0.00008 -0.00401 0.00180 -0.00220 -1.50494 D25 -0.01400 0.00004 -0.00465 0.00081 -0.00386 -0.01786 D26 0.35312 -0.00005 -0.00183 0.00207 0.00023 0.35335 D27 2.64278 -0.00003 -0.00092 0.00218 0.00126 2.64403 D28 2.36607 0.00004 0.00455 0.00458 0.00914 2.37520 D29 -1.62746 0.00006 0.00546 0.00469 0.01016 -1.61729 D30 -2.87773 0.00000 0.00225 0.00172 0.00397 -2.87375 D31 -0.58806 0.00002 0.00317 0.00183 0.00500 -0.58307 D32 -2.07514 0.00002 0.00136 -0.00092 0.00042 -2.07472 D33 2.31440 0.00000 0.00605 0.00061 0.00666 2.32106 D34 0.09409 -0.00002 0.00394 -0.00186 0.00208 0.09617 D35 2.21696 0.00003 0.00724 0.00312 0.01035 2.22731 D36 -0.83636 -0.00002 0.00314 0.00338 0.00652 -0.82984 D37 -0.03179 0.00001 -0.00135 0.00066 -0.00070 -0.03248 D38 1.88590 0.00008 0.01687 0.00467 0.02154 1.90744 D39 -2.26019 0.00004 0.01391 0.00414 0.01801 -2.24218 D40 -0.25225 0.00000 0.01590 0.00482 0.02079 -0.23146 D41 -1.23228 0.00000 0.00325 0.00198 0.00522 -1.22706 D42 1.88903 0.00016 0.00660 0.00336 0.00995 1.89898 D43 0.03183 0.00000 -0.00229 -0.00097 -0.00326 0.02858 D44 -3.12833 -0.00004 0.00165 -0.00167 -0.00003 -3.12836 D45 -0.00338 -0.00003 0.00049 -0.00061 -0.00013 -0.00351 D46 0.00193 -0.00003 0.00295 -0.00060 0.00236 0.00429 D47 3.12688 -0.00002 0.00179 0.00046 0.00226 3.12914 D48 -0.75441 0.00006 0.00842 0.00428 0.01270 -0.74170 D49 2.37054 0.00007 0.00726 0.00534 0.01261 2.38315 D50 -1.69306 0.00002 -0.01538 -0.00385 -0.01926 -1.71232 D51 1.43822 0.00003 -0.01420 -0.00287 -0.01709 1.42114 D52 0.11246 0.00000 -0.00647 -0.00164 -0.00822 0.10424 D53 1.62480 -0.00003 -0.00142 -0.00109 -0.00253 1.62228 D54 -2.15065 0.00002 0.00405 0.00334 0.00738 -2.14327 D55 -0.15094 0.00001 0.01046 0.00358 0.01393 -0.13702 Item Value Threshold Converged? Maximum Force 0.000414 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.034834 0.001800 NO RMS Displacement 0.007717 0.001200 NO Predicted change in Energy=-5.819552D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.733258 -0.813225 -0.546356 2 6 0 0.585005 -0.980814 -0.666718 3 6 0 2.191593 0.610623 1.981823 4 6 0 2.073678 1.811233 2.563110 5 6 0 -0.818754 1.635563 -0.178658 6 6 0 -1.380749 0.502844 -0.605402 7 1 0 -1.410448 -1.660506 -0.400511 8 1 0 2.691360 2.662090 2.332783 9 1 0 -1.316366 2.593740 -0.219662 10 1 0 -2.392003 0.489107 -1.021962 11 7 0 3.082745 0.346064 0.905936 12 1 0 3.845346 1.002500 0.801371 13 1 0 3.415132 -0.608801 0.853084 14 17 0 1.281553 -2.564051 -0.562508 15 1 0 1.325598 -0.195377 -0.823821 16 1 0 0.175833 1.691002 0.250599 17 1 0 1.326985 2.026104 3.309478 18 1 0 1.542183 -0.234064 2.244282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334313 0.000000 3 C 4.119925 3.482608 0.000000 4 C 4.943223 4.521445 1.339128 0.000000 5 C 2.477716 3.009015 3.844524 3.989275 0.000000 6 C 1.467913 2.463573 4.412139 4.866664 1.334542 7 H 1.094414 2.124778 4.879369 5.742400 3.356098 8 H 5.665268 5.167638 2.140434 1.076354 4.436439 9 H 3.471909 4.073390 4.591848 4.455170 1.080464 10 H 2.161876 3.339079 5.481500 5.877335 2.121470 11 N 4.244406 3.236132 1.421857 2.431288 4.249805 12 H 5.106549 4.088843 2.069283 2.626134 4.807811 13 H 4.382849 3.233854 2.063515 3.252730 4.901780 14 Cl 2.669292 1.732824 4.168974 5.435077 4.711199 15 H 2.167398 1.090903 3.044868 4.007170 2.892546 16 H 2.780780 2.854382 2.868387 2.993991 1.084683 17 H 5.212853 5.040062 2.124571 1.077397 4.113856 18 H 3.647015 3.154005 1.097321 2.137143 3.865252 6 7 8 9 10 6 C 0.000000 7 H 2.173234 0.000000 8 H 5.466018 6.555956 0.000000 9 H 2.127154 4.259128 4.752002 0.000000 10 H 1.093776 2.443459 6.466587 2.496028 0.000000 11 N 4.715030 5.091357 2.748281 5.066675 5.806042 12 H 5.435139 6.013276 2.535970 5.497074 6.518638 13 H 5.134532 5.095469 3.662251 5.813272 6.200324 14 Cl 4.061470 2.844206 6.138633 5.785286 4.798739 15 H 2.803487 3.132370 4.471529 3.888979 3.785279 16 H 2.137149 3.764683 3.406814 1.806305 3.107691 17 H 4.997842 5.903274 1.794417 4.445711 5.912242 18 H 4.148164 4.212802 3.117074 4.715803 5.164218 11 12 13 14 15 11 N 0.000000 12 H 1.011633 0.000000 13 H 1.012444 1.668547 0.000000 14 Cl 3.724163 4.599292 3.221655 0.000000 15 H 2.524438 3.228821 2.710919 2.383451 0.000000 16 H 3.269322 3.773951 4.018102 4.470933 2.456576 17 H 3.417929 3.698717 4.163767 6.005319 4.692456 18 H 2.121568 2.985907 2.363007 3.657163 3.075982 16 17 18 16 H 0.000000 17 H 3.285450 0.000000 18 H 3.089914 2.507850 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 -1.610222 -1.020987 -0.298584 2 6 0 -1.202246 0.096141 0.306373 3 6 0 2.149411 0.656580 -0.455772 4 6 0 3.245413 -0.112486 -0.479931 5 6 0 0.212247 -2.558810 0.374305 6 6 0 -1.052075 -2.344297 0.004877 7 1 0 -2.396826 -1.009428 -1.059414 8 1 0 3.957878 -0.181900 0.323881 9 1 0 0.608027 -3.542451 0.582178 10 1 0 -1.760772 -3.169395 -0.110483 11 7 0 1.736963 1.395745 0.686680 12 1 0 2.458123 1.573074 1.373618 13 1 0 1.213903 2.238309 0.482872 14 17 0 -1.891093 1.627562 -0.121317 15 1 0 -0.435353 0.170913 1.078614 16 1 0 0.948952 -1.771043 0.489313 17 1 0 3.494930 -0.744693 -1.315898 18 1 0 1.445808 0.701004 -1.296655 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4793849 1.0436904 0.6510756 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 212.2611914123 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\1st optimise to minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000475 0.000249 0.000345 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) = 0.472921003403E-01 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 1.0018 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 -0.000392474 -0.000230937 0.000172562 2 6 0.000416644 0.000194839 0.000038351 3 6 0.000235055 0.000391033 0.000408749 4 6 -0.000174092 -0.000273844 -0.000470180 5 6 0.000156617 -0.000153273 -0.000023398 6 6 0.000107824 0.000182197 0.000028969 7 1 0.000004977 0.000022973 0.000013794 8 1 0.000106485 0.000030198 0.000147269 9 1 -0.000010199 0.000070794 -0.000039673 10 1 -0.000006837 0.000024187 -0.000034382 11 7 0.000049055 0.000097553 0.000161850 12 1 -0.000048505 -0.000011561 0.000007472 13 1 -0.000003588 -0.000016973 0.000016109 14 17 0.000035139 -0.000107136 -0.000026399 15 1 -0.000113617 -0.000122662 -0.000223689 16 1 -0.000237123 0.000020533 0.000243938 17 1 0.000111610 -0.000062376 -0.000094933 18 1 -0.000236972 -0.000055545 -0.000326410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000470180 RMS 0.000178943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000370439 RMS 0.000079272 Search for a local minimum. Step number 39 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 35 36 37 38 39 DE= -1.19D-05 DEPred=-5.82D-06 R= 2.04D+00 TightC=F SS= 1.41D+00 RLast= 7.57D-02 DXNew= 3.6363D+00 2.2703D-01 Trust test= 2.04D+00 RLast= 7.57D-02 DXMaxT set to 2.16D+00 ITU= 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00051 0.00206 0.00368 0.00481 0.00822 Eigenvalues --- 0.01255 0.01649 0.02138 0.02195 0.02307 Eigenvalues --- 0.02586 0.02756 0.03009 0.03037 0.03640 Eigenvalues --- 0.04068 0.05379 0.06422 0.07060 0.08722 Eigenvalues --- 0.09688 0.10676 0.11449 0.13162 0.13566 Eigenvalues --- 0.15220 0.15848 0.16053 0.16303 0.16413 Eigenvalues --- 0.17266 0.19986 0.27272 0.28671 0.33187 Eigenvalues --- 0.33780 0.33877 0.35317 0.36107 0.36698 Eigenvalues --- 0.37285 0.44776 0.47048 0.47862 0.49424 Eigenvalues --- 0.62141 0.76839 0.80952 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-1.74119195D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.94626 -1.14115 0.14228 0.09191 -0.03930 Iteration 1 RMS(Cart)= 0.00678862 RMS(Int)= 0.00007757 Iteration 2 RMS(Cart)= 0.00006397 RMS(Int)= 0.00001841 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001841 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52149 0.00036 -0.00005 0.00024 0.00016 2.52165 R2 2.77395 0.00012 0.00011 0.00015 0.00025 2.77420 R3 2.06814 -0.00002 0.00019 -0.00015 0.00004 2.06818 R4 3.27456 0.00011 0.00046 0.00019 0.00065 3.27522 R5 2.06151 -0.00004 -0.00031 -0.00011 -0.00042 2.06108 R6 5.96021 -0.00012 0.00378 -0.00102 0.00277 5.96297 R7 2.53059 -0.00037 -0.00022 0.00011 -0.00011 2.53048 R8 2.68692 -0.00016 -0.00039 0.00007 -0.00033 2.68659 R9 5.75397 0.00021 0.00923 0.00424 0.01346 5.76743 R10 2.07364 0.00009 0.00023 0.00004 0.00027 2.07391 R11 2.03401 0.00005 0.00071 0.00001 0.00072 2.03473 R12 5.65782 -0.00005 0.00086 -0.00060 0.00031 5.65813 R13 2.03599 -0.00010 -0.00026 -0.00031 -0.00055 2.03543 R14 2.52192 -0.00009 0.00002 -0.00014 -0.00011 2.52181 R15 2.04178 0.00007 -0.00033 0.00011 -0.00022 2.04156 R16 2.04975 -0.00012 0.00136 -0.00076 0.00064 2.05039 R17 7.77406 -0.00011 0.01660 0.00490 0.02147 7.79553 R18 2.06694 0.00002 -0.00022 -0.00002 -0.00024 2.06670 R19 1.91171 -0.00004 0.00002 -0.00007 -0.00005 1.91166 R20 1.91324 0.00001 -0.00004 0.00006 0.00002 1.91326 A1 2.14691 -0.00015 -0.00081 -0.00054 -0.00136 2.14555 A2 2.12482 0.00009 0.00058 0.00028 0.00087 2.12569 A3 2.01145 0.00006 0.00023 0.00026 0.00049 2.01194 A4 2.10188 -0.00002 0.00000 -0.00009 -0.00008 2.10180 A5 2.20592 0.00001 0.00008 0.00020 0.00028 2.20619 A6 1.75874 -0.00006 -0.00135 -0.00175 -0.00313 1.75561 A7 1.97534 0.00001 -0.00009 -0.00012 -0.00020 1.97514 A8 1.60963 0.00004 -0.00149 0.00013 -0.00136 1.60828 A9 1.32474 0.00005 0.00258 0.00139 0.00398 1.32873 A10 2.15372 -0.00007 0.00066 -0.00027 0.00039 2.15411 A11 2.22971 0.00003 0.00566 0.00275 0.00842 2.23813 A12 2.13437 0.00008 -0.00122 0.00037 -0.00084 2.13353 A13 0.96645 0.00007 -0.00291 -0.00164 -0.00455 0.96190 A14 1.99180 -0.00001 0.00075 -0.00011 0.00063 1.99243 A15 1.41852 -0.00012 0.00007 -0.00103 -0.00095 1.41756 A16 2.17161 0.00003 -0.00024 0.00030 0.00004 2.17165 A17 1.24985 0.00003 -0.00566 -0.00235 -0.00798 1.24187 A18 2.14187 0.00002 0.00111 -0.00030 0.00083 2.14271 A19 1.80311 0.00011 0.00782 0.00268 0.01047 1.81358 A20 1.96959 -0.00005 -0.00077 0.00001 -0.00081 1.96878 A21 1.67475 -0.00004 0.00301 0.00058 0.00358 1.67833 A22 2.14912 -0.00001 0.00032 0.00011 0.00039 2.14952 A23 2.16044 0.00003 -0.00148 -0.00027 -0.00167 2.15876 A24 2.17895 0.00001 0.00387 0.00136 0.00518 2.18414 A25 1.97359 -0.00002 0.00118 0.00015 0.00129 1.97488 A26 1.76014 0.00003 0.00097 0.00044 0.00143 1.76156 A27 0.61171 -0.00010 -0.00616 -0.00338 -0.00954 0.60217 A28 2.16803 0.00005 -0.00162 0.00015 -0.00147 2.16656 A29 1.99531 0.00000 0.00055 -0.00001 0.00053 1.99584 A30 2.11974 -0.00004 0.00108 -0.00014 0.00094 2.12067 A31 2.01523 -0.00002 0.00023 -0.00010 0.00013 2.01536 A32 2.00507 -0.00002 0.00010 -0.00004 0.00005 2.00512 A33 1.93810 0.00002 0.00040 0.00003 0.00043 1.93853 A34 1.82448 -0.00003 -0.00275 -0.00154 -0.00429 1.82019 A35 2.66585 0.00013 0.00806 0.00448 0.01253 2.67838 A36 1.32345 0.00001 -0.00403 -0.00142 -0.00545 1.31800 A37 1.71237 0.00011 0.00007 0.00120 0.00127 1.71364 D1 3.12525 0.00002 0.00012 -0.00021 -0.00010 3.12515 D2 -0.00591 0.00000 0.00049 0.00026 0.00075 -0.00515 D3 1.39625 0.00001 0.00274 0.00075 0.00349 1.39974 D4 -0.02206 -0.00001 0.00063 -0.00029 0.00034 -0.02172 D5 3.12996 -0.00002 0.00101 0.00019 0.00120 3.13116 D6 -1.75107 -0.00001 0.00326 0.00068 0.00394 -1.74713 D7 -0.56149 -0.00006 -0.00981 -0.00426 -0.01407 -0.57556 D8 2.59577 -0.00005 -0.01009 -0.00418 -0.01427 2.58150 D9 2.58548 -0.00004 -0.01030 -0.00419 -0.01449 2.57099 D10 -0.54044 -0.00003 -0.01058 -0.00411 -0.01469 -0.55513 D11 1.59098 -0.00004 0.00006 -0.00107 -0.00102 1.58997 D12 -1.54083 -0.00005 0.00042 -0.00062 -0.00021 -1.54104 D13 -0.03405 0.00001 -0.00008 0.00018 0.00009 -0.03396 D14 -2.09077 -0.00004 -0.00003 -0.00095 -0.00097 -2.09174 D15 2.07087 -0.00002 0.00056 -0.00061 -0.00005 2.07081 D16 0.09251 -0.00002 0.00044 -0.00036 0.00007 0.09258 D17 -0.09282 -0.00002 -0.00367 -0.00007 -0.00375 -0.09658 D18 1.54431 0.00013 0.00238 0.00161 0.00400 1.54831 D19 3.03139 0.00009 0.00191 0.00086 0.00278 3.03417 D20 -1.30578 -0.00009 -0.00250 0.00112 -0.00138 -1.30715 D21 0.33136 0.00005 0.00355 0.00281 0.00637 0.33774 D22 1.81844 0.00001 0.00308 0.00206 0.00515 1.82359 D23 3.14110 -0.00002 -0.00635 -0.00004 -0.00640 3.13470 D24 -1.50494 0.00013 -0.00030 0.00165 0.00135 -1.50360 D25 -0.01786 0.00009 -0.00078 0.00090 0.00013 -0.01774 D26 0.35335 -0.00004 0.00070 -0.00161 -0.00092 0.35243 D27 2.64403 -0.00004 0.00163 -0.00170 -0.00008 2.64396 D28 2.37520 0.00006 0.00651 0.00137 0.00789 2.38309 D29 -1.61729 0.00006 0.00745 0.00128 0.00873 -1.60857 D30 -2.87375 -0.00003 0.00308 -0.00161 0.00147 -2.87228 D31 -0.58307 -0.00004 0.00402 -0.00171 0.00231 -0.58076 D32 -2.07472 -0.00004 -0.00009 -0.00104 -0.00114 -2.07587 D33 2.32106 0.00002 0.00347 0.00158 0.00505 2.32611 D34 0.09617 -0.00002 0.00035 -0.00047 -0.00012 0.09605 D35 2.22731 -0.00001 0.00649 0.00291 0.00942 2.23673 D36 -0.82984 -0.00001 0.00403 0.00295 0.00699 -0.82285 D37 -0.03248 0.00001 -0.00012 0.00014 0.00002 -0.03246 D38 1.90744 0.00003 0.01329 0.00302 0.01635 1.92379 D39 -2.24218 0.00003 0.01074 0.00251 0.01323 -2.22895 D40 -0.23146 -0.00001 0.01260 0.00331 0.01595 -0.21551 D41 -1.22706 -0.00001 0.00296 0.00174 0.00469 -1.22237 D42 1.89898 0.00008 0.00796 0.00258 0.01054 1.90952 D43 0.02858 -0.00001 -0.00198 -0.00067 -0.00262 0.02596 D44 -3.12836 0.00000 -0.00068 0.00009 -0.00059 -3.12895 D45 -0.00351 -0.00001 -0.00039 0.00001 -0.00038 -0.00389 D46 0.00429 -0.00006 0.00124 -0.00046 0.00077 0.00506 D47 3.12914 -0.00006 0.00153 -0.00054 0.00098 3.13013 D48 -0.74170 0.00005 0.00845 0.00350 0.01197 -0.72973 D49 2.38315 0.00005 0.00874 0.00342 0.01218 2.39533 D50 -1.71232 0.00007 -0.01175 -0.00270 -0.01445 -1.72677 D51 1.42114 0.00002 -0.01000 -0.00319 -0.01321 1.40793 D52 0.10424 0.00001 -0.00497 -0.00106 -0.00608 0.09816 D53 1.62228 0.00001 -0.00203 -0.00122 -0.00327 1.61901 D54 -2.14327 0.00004 0.00496 0.00138 0.00635 -2.13692 D55 -0.13702 0.00001 0.00847 0.00253 0.01095 -0.12606 Item Value Threshold Converged? Maximum Force 0.000370 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.029742 0.001800 NO RMS Displacement 0.006837 0.001200 NO Predicted change in Energy=-4.847647D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.733446 -0.814913 -0.545733 2 6 0 0.584576 -0.983468 -0.668325 3 6 0 2.189507 0.614365 1.980921 4 6 0 2.077296 1.812518 2.568249 5 6 0 -0.818836 1.632785 -0.176760 6 6 0 -1.379057 0.501952 -0.610602 7 1 0 -1.411186 -1.660617 -0.393295 8 1 0 2.699732 2.661679 2.342738 9 1 0 -1.313195 2.592330 -0.221905 10 1 0 -2.385791 0.490102 -1.037701 11 7 0 3.076704 0.351375 0.901614 12 1 0 3.841045 1.005796 0.797387 13 1 0 3.405437 -0.604466 0.843553 14 17 0 1.281044 -2.566639 -0.557062 15 1 0 1.325106 -0.199360 -0.830717 16 1 0 0.172237 1.683713 0.261928 17 1 0 1.335378 2.026455 3.319211 18 1 0 1.538882 -0.229576 2.243363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334399 0.000000 3 C 4.119523 3.485309 0.000000 4 C 4.949803 4.530029 1.339072 0.000000 5 C 2.476824 3.009316 3.839648 3.994367 0.000000 6 C 1.468045 2.462856 4.411721 4.875352 1.334484 7 H 1.094434 2.125381 4.876212 5.744817 3.353247 8 H 5.675972 5.179524 2.140732 1.076734 4.448237 9 H 3.471351 4.072733 4.586252 4.459652 1.080349 10 H 2.162254 3.336305 5.482780 5.888192 2.121860 11 N 4.239373 3.233761 1.421684 2.431343 4.240299 12 H 5.103422 4.087795 2.069190 2.626321 4.801726 13 H 4.370898 3.222836 2.063405 3.252744 4.887823 14 Cl 2.669614 1.733170 4.169586 5.438621 4.710550 15 H 2.167431 1.090679 3.051991 4.020748 2.894979 16 H 2.777716 2.854688 2.857940 2.994154 1.085020 17 H 5.224098 5.052107 2.124748 1.077106 4.125219 18 H 3.644880 3.155468 1.097463 2.136724 3.858008 6 7 8 9 10 6 C 0.000000 7 H 2.173698 0.000000 8 H 5.479339 6.562603 0.000000 9 H 2.127229 4.257527 4.762959 0.000000 10 H 1.093649 2.447593 6.481177 2.497067 0.000000 11 N 4.707789 5.085869 2.748900 5.055233 5.798193 12 H 5.430079 6.009444 2.536267 5.488373 6.512064 13 H 5.121534 5.083808 3.662413 5.798292 6.186721 14 Cl 4.061435 2.845311 6.144657 5.784234 4.797954 15 H 2.802283 3.132716 4.488425 3.889064 3.780074 16 H 2.136441 3.757804 3.416784 1.807260 3.107612 17 H 5.013552 5.909384 1.794010 4.458100 5.932130 18 H 4.146640 4.207463 3.117178 4.709039 5.165886 11 12 13 14 15 11 N 0.000000 12 H 1.011606 0.000000 13 H 1.012456 1.668780 0.000000 14 Cl 3.723833 4.598959 3.213237 0.000000 15 H 2.524357 3.230027 2.700938 2.383451 0.000000 16 H 3.258873 3.769143 4.003452 4.468298 2.463523 17 H 3.418024 3.698609 4.163625 6.010404 4.709168 18 H 2.121954 2.986125 2.363057 3.656600 3.081653 16 17 18 16 H 0.000000 17 H 3.288974 0.000000 18 H 3.074814 2.507696 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 -1.609892 -1.021742 -0.299565 2 6 0 -1.205280 0.095357 0.307890 3 6 0 2.149387 0.655959 -0.453239 4 6 0 3.250855 -0.105000 -0.481972 5 6 0 0.214863 -2.557071 0.369533 6 6 0 -1.051970 -2.344356 0.007961 7 1 0 -2.392032 -1.010976 -1.065022 8 1 0 3.967474 -0.169148 0.319088 9 1 0 0.611934 -3.539209 0.581417 10 1 0 -1.762536 -3.169068 -0.096991 11 7 0 1.733568 1.388785 0.691858 12 1 0 2.454320 1.568878 1.378465 13 1 0 1.203978 2.228074 0.491373 14 17 0 -1.892101 1.627063 -0.123422 15 1 0 -0.442299 0.170396 1.083654 16 1 0 0.951518 -1.767373 0.474335 17 1 0 3.505178 -0.731071 -1.320728 18 1 0 1.445426 0.699052 -1.294076 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4813027 1.0421922 0.6510637 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 212.2684454135 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\1st optimise to minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000344 0.000220 -0.000390 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) = 0.472835572729E-01 A.U. after 12 cycles NFock= 11 Conv=0.25D-08 -V/T= 1.0018 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 -0.000214129 -0.000251278 0.000153183 2 6 0.000229466 -0.000028905 0.000128788 3 6 0.000191910 0.000289609 0.000621799 4 6 0.000312175 -0.000125252 -0.000287489 5 6 0.000311668 -0.000210783 -0.000066468 6 6 0.000091822 0.000139292 0.000040212 7 1 0.000044388 0.000061332 -0.000032517 8 1 -0.000106927 -0.000066595 0.000008846 9 1 0.000001377 0.000096654 0.000008042 10 1 -0.000036632 0.000008696 -0.000018451 11 7 0.000021898 0.000079949 0.000084609 12 1 -0.000041139 -0.000016271 0.000005543 13 1 0.000019916 -0.000013213 0.000026118 14 17 -0.000019589 0.000011175 -0.000035135 15 1 -0.000096193 -0.000051137 -0.000274520 16 1 -0.000363108 0.000146649 0.000233131 17 1 -0.000082265 -0.000052756 -0.000108634 18 1 -0.000264639 -0.000017166 -0.000487057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000621799 RMS 0.000180424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000273648 RMS 0.000071545 Search for a local minimum. Step number 40 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 35 36 37 38 39 40 DE= -8.54D-06 DEPred=-4.85D-06 R= 1.76D+00 TightC=F SS= 1.41D+00 RLast= 6.59D-02 DXNew= 3.6363D+00 1.9765D-01 Trust test= 1.76D+00 RLast= 6.59D-02 DXMaxT set to 2.16D+00 ITU= 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00046 0.00188 0.00361 0.00441 0.00820 Eigenvalues --- 0.01084 0.01506 0.02111 0.02159 0.02254 Eigenvalues --- 0.02510 0.02761 0.02834 0.03057 0.03611 Eigenvalues --- 0.04085 0.05200 0.06417 0.06912 0.08783 Eigenvalues --- 0.09674 0.10862 0.11392 0.13363 0.13828 Eigenvalues --- 0.15211 0.15869 0.16067 0.16331 0.16455 Eigenvalues --- 0.17279 0.19581 0.27160 0.29288 0.33612 Eigenvalues --- 0.33840 0.34029 0.35189 0.35941 0.36996 Eigenvalues --- 0.38198 0.44762 0.46984 0.47819 0.49503 Eigenvalues --- 0.62262 0.76075 0.77667 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda=-1.70919074D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.89472 -2.63451 0.56468 0.32421 -0.14911 Iteration 1 RMS(Cart)= 0.00935883 RMS(Int)= 0.00015522 Iteration 2 RMS(Cart)= 0.00010332 RMS(Int)= 0.00005003 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00005003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52165 0.00015 0.00037 -0.00020 0.00012 2.52177 R2 2.77420 0.00012 0.00044 0.00008 0.00049 2.77469 R3 2.06818 -0.00008 -0.00024 -0.00007 -0.00031 2.06787 R4 3.27522 -0.00002 0.00075 -0.00002 0.00073 3.27595 R5 2.06108 0.00003 -0.00059 0.00004 -0.00056 2.06053 R6 5.96297 -0.00013 0.00236 0.00242 0.00476 5.96774 R7 2.53048 -0.00027 -0.00024 -0.00012 -0.00034 2.53014 R8 2.68659 -0.00010 -0.00025 0.00001 -0.00024 2.68635 R9 5.76743 0.00024 0.01698 0.00933 0.02630 5.79373 R10 2.07391 0.00006 0.00047 -0.00002 0.00045 2.07435 R11 2.03473 -0.00012 0.00041 -0.00001 0.00040 2.03513 R12 5.65813 -0.00002 0.00051 0.00303 0.00367 5.66180 R13 2.03543 0.00003 -0.00068 0.00042 -0.00021 2.03522 R14 2.52181 -0.00003 -0.00020 0.00005 -0.00014 2.52167 R15 2.04156 0.00008 0.00002 0.00005 0.00007 2.04164 R16 2.05039 -0.00020 -0.00032 0.00048 0.00027 2.05066 R17 7.79553 -0.00014 0.02466 0.00636 0.03092 7.82646 R18 2.06670 0.00004 -0.00008 -0.00001 -0.00008 2.06662 R19 1.91166 -0.00004 -0.00011 0.00004 -0.00007 1.91159 R20 1.91326 0.00002 0.00013 0.00003 0.00016 1.91342 A1 2.14555 -0.00012 -0.00189 -0.00033 -0.00226 2.14329 A2 2.12569 0.00006 0.00119 0.00021 0.00142 2.12710 A3 2.01194 0.00006 0.00070 0.00012 0.00084 2.01278 A4 2.10180 -0.00001 -0.00018 0.00007 -0.00011 2.10169 A5 2.20619 -0.00001 0.00046 -0.00015 0.00030 2.20649 A6 1.75561 -0.00004 -0.00520 -0.00161 -0.00684 1.74877 A7 1.97514 0.00002 -0.00029 0.00009 -0.00020 1.97494 A8 1.60828 0.00005 -0.00019 0.00058 0.00040 1.60867 A9 1.32873 0.00003 0.00468 0.00153 0.00622 1.33495 A10 2.15411 -0.00007 0.00017 0.00017 0.00040 2.15450 A11 2.23813 0.00002 0.00992 0.00171 0.01162 2.24976 A12 2.13353 0.00012 -0.00063 -0.00003 -0.00065 2.13288 A13 0.96190 0.00006 -0.00577 -0.00007 -0.00581 0.95609 A14 1.99243 -0.00005 0.00053 -0.00016 0.00032 1.99275 A15 1.41756 -0.00015 -0.00210 -0.00163 -0.00372 1.41384 A16 2.17165 0.00003 0.00065 -0.00029 0.00032 2.17197 A17 1.24187 0.00002 -0.00896 -0.00193 -0.01076 1.23111 A18 2.14271 -0.00002 0.00015 0.00038 0.00056 2.14327 A19 1.81358 0.00005 0.01132 0.00283 0.01408 1.82766 A20 1.96878 0.00000 -0.00074 -0.00009 -0.00085 1.96793 A21 1.67833 -0.00008 0.00356 -0.00096 0.00258 1.68090 A22 2.14952 0.00002 0.00032 -0.00021 0.00001 2.14953 A23 2.15876 0.00003 -0.00112 0.00016 -0.00073 2.15804 A24 2.18414 0.00001 0.00544 0.00191 0.00723 2.19137 A25 1.97488 -0.00005 0.00080 0.00005 0.00072 1.97560 A26 1.76156 -0.00001 0.00232 0.00022 0.00259 1.76416 A27 0.60217 -0.00010 -0.01210 -0.00319 -0.01530 0.58686 A28 2.16656 0.00006 -0.00086 -0.00020 -0.00105 2.16551 A29 1.99584 -0.00002 0.00032 -0.00003 0.00029 1.99613 A30 2.12067 -0.00004 0.00055 0.00023 0.00077 2.12145 A31 2.01536 -0.00001 0.00002 -0.00007 -0.00005 2.01530 A32 2.00512 -0.00002 -0.00004 -0.00015 -0.00019 2.00493 A33 1.93853 0.00001 0.00036 -0.00017 0.00019 1.93873 A34 1.82019 -0.00003 -0.00499 -0.00170 -0.00670 1.81348 A35 2.67838 0.00016 0.01584 0.00417 0.01998 2.69836 A36 1.31800 0.00002 -0.00621 0.00008 -0.00615 1.31185 A37 1.71364 0.00016 0.00252 0.00196 0.00447 1.71811 D1 3.12515 0.00002 0.00027 0.00015 0.00041 3.12556 D2 -0.00515 -0.00001 0.00168 -0.00030 0.00138 -0.00377 D3 1.39974 -0.00001 0.00380 0.00045 0.00423 1.40397 D4 -0.02172 -0.00001 -0.00025 0.00015 -0.00010 -0.02182 D5 3.13116 -0.00004 0.00116 -0.00030 0.00087 3.13203 D6 -1.74713 -0.00004 0.00328 0.00045 0.00372 -1.74341 D7 -0.57556 -0.00006 -0.01636 -0.00380 -0.02016 -0.59572 D8 2.58150 -0.00005 -0.01699 -0.00397 -0.02095 2.56055 D9 2.57099 -0.00003 -0.01587 -0.00380 -0.01968 2.55131 D10 -0.55513 -0.00002 -0.01650 -0.00397 -0.02047 -0.57560 D11 1.58997 -0.00002 -0.00259 0.00003 -0.00258 1.58739 D12 -1.54104 -0.00005 -0.00128 -0.00039 -0.00167 -1.54271 D13 -0.03396 0.00001 0.00067 0.00091 0.00158 -0.03238 D14 -2.09174 -0.00001 -0.00305 -0.00249 -0.00553 -2.09727 D15 2.07081 -0.00001 -0.00199 -0.00244 -0.00444 2.06638 D16 0.09258 -0.00002 -0.00143 -0.00228 -0.00374 0.08884 D17 -0.09658 0.00004 -0.00293 0.00078 -0.00218 -0.09875 D18 1.54831 0.00011 0.00507 0.00312 0.00819 1.55651 D19 3.03417 0.00003 0.00341 0.00047 0.00392 3.03809 D20 -1.30715 -0.00001 0.00059 0.00007 0.00067 -1.30648 D21 0.33774 0.00006 0.00859 0.00241 0.01104 0.34878 D22 1.82359 -0.00002 0.00693 -0.00024 0.00677 1.83036 D23 3.13470 0.00008 -0.00419 0.00114 -0.00309 3.13161 D24 -1.50360 0.00015 0.00382 0.00348 0.00728 -1.49632 D25 -0.01774 0.00008 0.00216 0.00083 0.00300 -0.01473 D26 0.35243 -0.00002 -0.00122 0.00022 -0.00102 0.35140 D27 2.64396 -0.00004 -0.00070 -0.00026 -0.00099 2.64297 D28 2.38309 0.00007 0.00911 0.00231 0.01145 2.39454 D29 -1.60857 0.00005 0.00963 0.00182 0.01149 -1.59708 D30 -2.87228 -0.00006 -0.00010 -0.00011 -0.00022 -2.87251 D31 -0.58076 -0.00007 0.00042 -0.00059 -0.00018 -0.58094 D32 -2.07587 -0.00006 -0.00262 -0.00166 -0.00433 -2.08020 D33 2.32611 0.00001 0.00530 -0.00103 0.00432 2.33043 D34 0.09605 -0.00003 -0.00174 -0.00249 -0.00425 0.09181 D35 2.23673 -0.00003 0.01105 0.00178 0.01286 2.24959 D36 -0.82285 0.00001 0.00992 0.00209 0.01201 -0.81083 D37 -0.03246 0.00001 0.00055 0.00083 0.00139 -0.03107 D38 1.92379 -0.00001 0.01511 0.00206 0.01727 1.94107 D39 -2.22895 0.00001 0.01226 0.00089 0.01319 -2.21576 D40 -0.21551 -0.00001 0.01538 0.00116 0.01656 -0.19895 D41 -1.22237 0.00001 0.00571 0.00258 0.00827 -1.21411 D42 1.90952 0.00001 0.01140 0.00230 0.01372 1.92324 D43 0.02596 -0.00001 -0.00272 -0.00037 -0.00298 0.02298 D44 -3.12895 0.00001 -0.00134 -0.00033 -0.00167 -3.13062 D45 -0.00389 0.00000 -0.00068 -0.00015 -0.00083 -0.00472 D46 0.00506 -0.00008 -0.00065 -0.00041 -0.00109 0.00398 D47 3.13013 -0.00009 0.00002 -0.00023 -0.00025 3.12987 D48 -0.72973 0.00004 0.01355 0.00308 0.01669 -0.71304 D49 2.39533 0.00003 0.01422 0.00326 0.01752 2.41285 D50 -1.72677 0.00009 -0.01298 -0.00234 -0.01531 -1.74208 D51 1.40793 0.00000 -0.01235 -0.00242 -0.01478 1.39314 D52 0.09816 0.00002 -0.00554 -0.00011 -0.00578 0.09238 D53 1.61901 0.00001 -0.00397 -0.00259 -0.00661 1.61239 D54 -2.13692 0.00004 0.00731 -0.00010 0.00721 -2.12971 D55 -0.12606 0.00001 0.01094 0.00116 0.01196 -0.11410 Item Value Threshold Converged? Maximum Force 0.000274 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.038860 0.001800 NO RMS Displacement 0.009427 0.001200 NO Predicted change in Energy=-3.467845D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.733596 -0.818042 -0.545133 2 6 0 0.583905 -0.987404 -0.672829 3 6 0 2.186838 0.620489 1.980612 4 6 0 2.084347 1.815532 2.575588 5 6 0 -0.820037 1.628708 -0.173589 6 6 0 -1.376800 0.499932 -0.616915 7 1 0 -1.411673 -1.661613 -0.383801 8 1 0 2.713281 2.661559 2.355387 9 1 0 -1.311089 2.589681 -0.224951 10 1 0 -2.377346 0.490323 -1.058265 11 7 0 3.069312 0.357629 0.897575 12 1 0 3.837484 1.007717 0.794759 13 1 0 3.391671 -0.600096 0.833668 14 17 0 1.280966 -2.570191 -0.554021 15 1 0 1.323741 -0.204746 -0.843191 16 1 0 0.165001 1.675775 0.279253 17 1 0 1.348310 2.029368 3.332184 18 1 0 1.531117 -0.220591 2.240534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334465 0.000000 3 C 4.120399 3.492200 0.000000 4 C 4.961393 4.545327 1.338891 0.000000 5 C 2.476308 3.010703 3.833846 4.003539 0.000000 6 C 1.468305 2.461637 4.411484 4.889010 1.334413 7 H 1.094272 2.126129 4.873163 5.750712 3.349692 8 H 5.692240 5.198006 2.140927 1.076943 4.466188 9 H 3.471108 4.072730 4.580143 4.468928 1.080389 10 H 2.162645 3.331852 5.484841 5.904894 2.122212 11 N 4.233877 3.233038 1.421558 2.431331 4.229666 12 H 5.101321 4.089022 2.069015 2.626291 4.797481 13 H 4.355045 3.209843 2.063233 3.252483 4.870381 14 Cl 2.669937 1.733558 4.174375 5.447426 4.710593 15 H 2.167396 1.090383 3.065911 4.043278 2.899259 16 H 2.776006 2.859102 2.845360 2.996094 1.085163 17 H 5.241724 5.072018 2.124810 1.076993 4.141582 18 H 3.639480 3.157989 1.097700 2.136381 3.843933 6 7 8 9 10 6 C 0.000000 7 H 2.174359 0.000000 8 H 5.498724 6.573296 0.000000 9 H 2.127206 4.255450 4.781094 0.000000 10 H 1.093606 2.453213 6.502443 2.497723 0.000000 11 N 4.699132 5.079222 2.749558 5.042820 5.788696 12 H 5.425811 6.005662 2.536649 5.481808 6.505805 13 H 5.104171 5.067658 3.662545 5.780251 6.168466 14 Cl 4.061198 2.846892 6.155273 5.783711 4.796274 15 H 2.800124 3.133048 4.514136 3.890163 3.771925 16 H 2.136088 3.750160 3.431594 1.807840 3.107696 17 H 5.035949 5.920253 1.793584 4.476557 5.960303 18 H 4.140066 4.198058 3.117289 4.696209 5.163676 11 12 13 14 15 11 N 0.000000 12 H 1.011570 0.000000 13 H 1.012539 1.668929 0.000000 14 Cl 3.725244 4.599610 3.203440 0.000000 15 H 2.528547 3.236024 2.691559 2.383439 0.000000 16 H 3.248824 3.768180 3.987275 4.468551 2.477684 17 H 3.418170 3.698416 4.163171 6.021883 4.735570 18 H 2.122244 2.986357 2.363251 3.659608 3.090730 16 17 18 16 H 0.000000 17 H 3.293272 0.000000 18 H 3.051082 2.507476 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 -1.609363 -1.022878 -0.301817 2 6 0 -1.210795 0.094017 0.310136 3 6 0 2.151243 0.654480 -0.450155 4 6 0 3.260944 -0.093953 -0.482466 5 6 0 0.218681 -2.555152 0.363384 6 6 0 -1.051172 -2.344249 0.011745 7 1 0 -2.384882 -1.013569 -1.073771 8 1 0 3.981488 -0.149769 0.315975 9 1 0 0.616400 -3.535699 0.581529 10 1 0 -1.764250 -3.168426 -0.078955 11 7 0 1.729616 1.381371 0.696443 12 1 0 2.449540 1.568116 1.382088 13 1 0 1.190867 2.215323 0.497673 14 17 0 -1.895556 1.625823 -0.125634 15 1 0 -0.454058 0.169347 1.091552 16 1 0 0.956836 -1.764832 0.453392 17 1 0 3.522481 -0.713553 -1.323660 18 1 0 1.445490 0.690876 -1.290115 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4839959 1.0388850 0.6504335 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 212.2465097531 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\1st optimise to minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000348 0.000355 -0.000677 Ang= -0.10 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) = 0.472710733544E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 1.0018 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 0.000019032 -0.000091296 0.000092584 2 6 0.000055188 -0.000309626 0.000261799 3 6 0.000074418 0.000052515 0.000661792 4 6 0.000646317 0.000088372 0.000041611 5 6 0.000324005 -0.000231034 -0.000084065 6 6 0.000054451 0.000076969 0.000029075 7 1 0.000047968 0.000056602 -0.000051311 8 1 -0.000229913 -0.000116612 -0.000107709 9 1 0.000024413 0.000076650 0.000062133 10 1 -0.000037303 -0.000011660 0.000001602 11 7 -0.000000407 0.000016199 0.000005939 12 1 -0.000024546 -0.000010379 -0.000003451 13 1 0.000026514 0.000009961 0.000025013 14 17 -0.000075339 0.000139627 -0.000044934 15 1 -0.000060454 0.000043757 -0.000310377 16 1 -0.000392732 0.000207709 0.000183618 17 1 -0.000240255 -0.000033435 -0.000186965 18 1 -0.000211359 0.000035683 -0.000576353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000661792 RMS 0.000200279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000223033 RMS 0.000070150 Search for a local minimum. Step number 41 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 35 36 37 38 39 40 41 DE= -1.25D-05 DEPred=-3.47D-06 R= 3.60D+00 TightC=F SS= 1.41D+00 RLast= 9.02D-02 DXNew= 3.6363D+00 2.7054D-01 Trust test= 3.60D+00 RLast= 9.02D-02 DXMaxT set to 2.16D+00 ITU= 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 0 0 1 ITU= 0 Eigenvalues --- 0.00045 0.00152 0.00350 0.00410 0.00777 Eigenvalues --- 0.00867 0.01432 0.02075 0.02150 0.02230 Eigenvalues --- 0.02523 0.02716 0.02785 0.03050 0.03657 Eigenvalues --- 0.04088 0.04844 0.06405 0.06670 0.08589 Eigenvalues --- 0.09621 0.10908 0.11415 0.13385 0.13614 Eigenvalues --- 0.15151 0.15907 0.16091 0.16336 0.16466 Eigenvalues --- 0.17258 0.19580 0.27010 0.29693 0.33472 Eigenvalues --- 0.33748 0.33945 0.35149 0.35787 0.37083 Eigenvalues --- 0.38501 0.44752 0.46889 0.47722 0.49493 Eigenvalues --- 0.62220 0.76967 0.78241 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 39 38 37 RFO step: Lambda=-2.18112931D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.91808 -1.87706 -0.95460 1.21851 -0.30494 Iteration 1 RMS(Cart)= 0.01327952 RMS(Int)= 0.00037026 Iteration 2 RMS(Cart)= 0.00024817 RMS(Int)= 0.00011265 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00011265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52177 -0.00006 0.00027 0.00029 0.00046 2.52224 R2 2.77469 0.00006 0.00084 0.00015 0.00091 2.77560 R3 2.06787 -0.00008 -0.00072 0.00009 -0.00063 2.06725 R4 3.27595 -0.00016 0.00098 -0.00044 0.00054 3.27649 R5 2.06053 0.00010 -0.00073 0.00039 -0.00036 2.06016 R6 5.96774 -0.00015 0.00793 -0.01624 -0.00834 5.95939 R7 2.53014 -0.00005 -0.00035 -0.00029 -0.00061 2.52953 R8 2.68635 -0.00002 -0.00008 -0.00010 -0.00018 2.68618 R9 5.79373 0.00022 0.04513 -0.00462 0.04050 5.83423 R10 2.07435 -0.00002 0.00058 -0.00018 0.00040 2.07475 R11 2.03513 -0.00020 0.00019 -0.00004 0.00015 2.03528 R12 5.66180 0.00003 0.00884 -0.01232 -0.00321 5.65859 R13 2.03522 0.00009 -0.00022 -0.00029 -0.00040 2.03482 R14 2.52167 -0.00001 -0.00032 -0.00003 -0.00034 2.52134 R15 2.04164 0.00005 0.00037 -0.00013 0.00024 2.04188 R16 2.05066 -0.00020 -0.00070 -0.00032 -0.00077 2.04989 R17 7.82646 -0.00017 0.04528 -0.02104 0.02403 7.85049 R18 2.06662 0.00003 -0.00004 0.00005 0.00001 2.06662 R19 1.91159 -0.00002 -0.00018 0.00006 -0.00012 1.91147 R20 1.91342 0.00000 0.00032 -0.00012 0.00020 1.91362 A1 2.14329 -0.00002 -0.00358 0.00058 -0.00304 2.14025 A2 2.12710 0.00001 0.00215 -0.00014 0.00203 2.12913 A3 2.01278 0.00001 0.00142 -0.00044 0.00101 2.01378 A4 2.10169 0.00002 -0.00020 0.00029 0.00007 2.10176 A5 2.20649 -0.00005 0.00054 -0.00064 -0.00008 2.20641 A6 1.74877 -0.00003 -0.01124 -0.00320 -0.01450 1.73427 A7 1.97494 0.00003 -0.00036 0.00036 0.00000 1.97495 A8 1.60867 0.00005 0.00121 0.00167 0.00292 1.61160 A9 1.33495 0.00002 0.00977 0.00240 0.01218 1.34713 A10 2.15450 -0.00006 -0.00001 -0.00026 -0.00027 2.15424 A11 2.24976 0.00001 0.01701 0.00014 0.01716 2.26691 A12 2.13288 0.00013 0.00006 0.00008 0.00026 2.13314 A13 0.95609 0.00003 -0.00764 0.00293 -0.00463 0.95146 A14 1.99275 -0.00007 -0.00004 0.00015 -0.00002 1.99273 A15 1.41384 -0.00014 -0.00739 -0.00292 -0.01031 1.40352 A16 2.17197 0.00002 0.00072 0.00007 0.00076 2.17274 A17 1.23111 0.00001 -0.01574 0.00058 -0.01486 1.21625 A18 2.14327 -0.00006 0.00012 -0.00066 -0.00048 2.14279 A19 1.82766 0.00001 0.02071 0.00246 0.02298 1.85064 A20 1.96793 0.00004 -0.00086 0.00059 -0.00027 1.96766 A21 1.68090 -0.00012 0.00153 -0.00363 -0.00213 1.67877 A22 2.14953 0.00004 -0.00015 0.00059 0.00024 2.14977 A23 2.15804 0.00003 -0.00058 -0.00120 -0.00125 2.15678 A24 2.19137 0.00001 0.01082 -0.00133 0.00919 2.20056 A25 1.97560 -0.00007 0.00072 0.00061 0.00101 1.97661 A26 1.76416 -0.00004 0.00353 0.00045 0.00413 1.76828 A27 0.58686 -0.00009 -0.02366 0.00140 -0.02227 0.56459 A28 2.16551 0.00004 -0.00082 -0.00017 -0.00097 2.16454 A29 1.99613 -0.00003 0.00023 -0.00016 0.00005 1.99618 A30 2.12145 -0.00001 0.00061 0.00034 0.00094 2.12238 A31 2.01530 0.00000 -0.00035 0.00031 -0.00003 2.01527 A32 2.00493 -0.00001 -0.00041 0.00012 -0.00029 2.00463 A33 1.93873 0.00000 0.00003 0.00018 0.00021 1.93893 A34 1.81348 -0.00005 -0.01062 -0.00282 -0.01345 1.80003 A35 2.69836 0.00015 0.03101 -0.00114 0.02982 2.72818 A36 1.31185 0.00005 -0.00737 0.00345 -0.00401 1.30785 A37 1.71811 0.00018 0.00873 0.00343 0.01212 1.73023 D1 3.12556 0.00002 0.00014 0.00152 0.00161 3.12718 D2 -0.00377 -0.00003 0.00161 0.00080 0.00239 -0.00139 D3 1.40397 -0.00003 0.00573 0.00144 0.00710 1.41107 D4 -0.02182 -0.00001 -0.00083 0.00080 -0.00005 -0.02187 D5 3.13203 -0.00006 0.00064 0.00008 0.00073 3.13276 D6 -1.74341 -0.00006 0.00476 0.00072 0.00544 -1.73797 D7 -0.59572 -0.00006 -0.03013 -0.00197 -0.03212 -0.62784 D8 2.56055 -0.00004 -0.03111 -0.00259 -0.03369 2.52687 D9 2.55131 -0.00004 -0.02922 -0.00130 -0.03056 2.52075 D10 -0.57560 -0.00002 -0.03020 -0.00192 -0.03213 -0.60773 D11 1.58739 0.00000 -0.00425 -0.00167 -0.00598 1.58141 D12 -1.54271 -0.00005 -0.00288 -0.00235 -0.00525 -1.54796 D13 -0.03238 0.00001 0.00291 0.00049 0.00339 -0.02899 D14 -2.09727 0.00003 -0.00990 -0.00129 -0.01122 -2.10849 D15 2.06638 0.00000 -0.00825 -0.00148 -0.00976 2.05661 D16 0.08884 -0.00002 -0.00696 -0.00129 -0.00837 0.08047 D17 -0.09875 0.00007 -0.00103 0.00023 -0.00085 -0.09961 D18 1.55651 0.00008 0.01423 0.00367 0.01789 1.57439 D19 3.03809 -0.00004 0.00543 -0.00023 0.00527 3.04336 D20 -1.30648 0.00006 0.00242 -0.00361 -0.00119 -1.30767 D21 0.34878 0.00007 0.01768 -0.00017 0.01755 0.36633 D22 1.83036 -0.00005 0.00888 -0.00407 0.00494 1.83530 D23 3.13161 0.00015 -0.00110 0.00074 -0.00047 3.13114 D24 -1.49632 0.00016 0.01416 0.00418 0.01827 -1.47805 D25 -0.01473 0.00004 0.00536 0.00028 0.00566 -0.00908 D26 0.35140 0.00000 -0.00375 0.00161 -0.00218 0.34923 D27 2.64297 -0.00002 -0.00450 0.00233 -0.00220 2.64076 D28 2.39454 0.00005 0.01515 0.00303 0.01820 2.41274 D29 -1.59708 0.00003 0.01440 0.00375 0.01817 -1.57891 D30 -2.87251 -0.00006 -0.00367 0.00114 -0.00252 -2.87503 D31 -0.58094 -0.00008 -0.00442 0.00186 -0.00255 -0.58349 D32 -2.08020 -0.00007 -0.00770 0.00086 -0.00687 -2.08707 D33 2.33043 -0.00001 0.00539 -0.00055 0.00490 2.33533 D34 0.09181 -0.00002 -0.00785 -0.00153 -0.00939 0.08242 D35 2.24959 -0.00004 0.01832 -0.00145 0.01699 2.26658 D36 -0.81083 0.00003 0.01826 -0.00096 0.01736 -0.79348 D37 -0.03107 0.00000 0.00257 0.00039 0.00299 -0.02807 D38 1.94107 -0.00004 0.02375 0.00248 0.02650 1.96757 D39 -2.21576 -0.00002 0.01790 0.00198 0.01996 -2.19581 D40 -0.19895 -0.00002 0.02274 0.00197 0.02474 -0.17421 D41 -1.21411 0.00005 0.01361 0.00143 0.01493 -1.19917 D42 1.92324 -0.00005 0.01938 0.00102 0.02041 1.94365 D43 0.02298 -0.00001 -0.00423 -0.00013 -0.00415 0.01883 D44 -3.13062 0.00003 -0.00193 -0.00112 -0.00303 -3.13365 D45 -0.00472 0.00001 -0.00089 -0.00046 -0.00136 -0.00608 D46 0.00398 -0.00008 -0.00265 -0.00036 -0.00307 0.00090 D47 3.12987 -0.00010 -0.00161 0.00029 -0.00140 3.12847 D48 -0.71304 0.00002 0.02481 -0.00146 0.02347 -0.68957 D49 2.41285 0.00000 0.02586 -0.00080 0.02514 2.43800 D50 -1.74208 0.00007 -0.02137 -0.00044 -0.02177 -1.76385 D51 1.39314 -0.00002 -0.02203 0.00025 -0.02181 1.37133 D52 0.09238 0.00003 -0.00768 -0.00083 -0.00881 0.08357 D53 1.61239 0.00000 -0.01100 0.00141 -0.00969 1.60270 D54 -2.12971 0.00002 0.00917 0.00135 0.01050 -2.11921 D55 -0.11410 0.00001 0.01663 0.00109 0.01737 -0.09673 Item Value Threshold Converged? Maximum Force 0.000223 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.051114 0.001800 NO RMS Displacement 0.013446 0.001200 NO Predicted change in Energy=-7.652269D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732721 -0.822170 -0.541194 2 6 0 0.583567 -0.993688 -0.680543 3 6 0 2.181031 0.629275 1.977257 4 6 0 2.092341 1.819431 2.583416 5 6 0 -0.821213 1.623746 -0.167056 6 6 0 -1.372431 0.497460 -0.622930 7 1 0 -1.411062 -1.661947 -0.364183 8 1 0 2.732026 2.660037 2.373265 9 1 0 -1.307459 2.586749 -0.227942 10 1 0 -2.363876 0.490572 -1.084418 11 7 0 3.061839 0.366406 0.892989 12 1 0 3.836788 1.009280 0.796472 13 1 0 3.374173 -0.594216 0.821558 14 17 0 1.281246 -2.575776 -0.552260 15 1 0 1.321904 -0.213295 -0.865919 16 1 0 0.153917 1.665563 0.306301 17 1 0 1.360898 2.032984 3.344230 18 1 0 1.514467 -0.206380 2.227824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334710 0.000000 3 C 4.115730 3.499971 0.000000 4 C 4.972145 4.565465 1.338569 0.000000 5 C 2.475948 3.014637 3.821063 4.011507 0.000000 6 C 1.468786 2.460237 4.405161 4.902338 1.334235 7 H 1.093940 2.127251 4.861602 5.751710 3.344034 8 H 5.711770 5.224111 2.141125 1.077023 4.489170 9 H 3.471193 4.074353 4.567732 4.477851 1.080517 10 H 2.163112 3.324690 5.481722 5.922563 2.122604 11 N 4.227088 3.235381 1.421464 2.430792 4.216953 12 H 5.101370 4.095962 2.068861 2.625377 4.796137 13 H 4.333086 3.194271 2.063045 3.251604 4.847471 14 Cl 2.670452 1.733844 4.180959 5.459687 4.712186 15 H 2.167408 1.090192 3.087341 4.077188 2.907934 16 H 2.773660 2.868811 2.824036 2.994398 1.084755 17 H 5.256583 5.095467 2.124061 1.076779 4.154300 18 H 3.618910 3.153574 1.097912 2.136421 3.813163 6 7 8 9 10 6 C 0.000000 7 H 2.175197 0.000000 8 H 5.522726 6.583187 0.000000 9 H 2.127291 4.252142 4.805111 0.000000 10 H 1.093610 2.461693 6.529195 2.498705 0.000000 11 N 4.688063 5.069668 2.749680 5.027641 5.776153 12 H 5.423341 6.001875 2.536094 5.477327 6.500388 13 H 5.080212 5.044255 3.662009 5.756533 6.142859 14 Cl 4.061006 2.849381 6.170673 5.784309 4.792974 15 H 2.797080 3.133597 4.553768 3.893689 3.758743 16 H 2.134871 3.737785 3.450793 1.808208 3.107087 17 H 5.056410 5.923563 1.793310 4.493016 5.988815 18 H 4.117811 4.170838 3.117684 4.668578 5.147644 11 12 13 14 15 11 N 0.000000 12 H 1.011509 0.000000 13 H 1.012644 1.669084 0.000000 14 Cl 3.730373 4.604618 3.192851 0.000000 15 H 2.541099 3.253134 2.684118 2.383558 0.000000 16 H 3.238522 3.772866 3.967637 4.471795 2.503678 17 H 3.417494 3.697171 4.161650 6.035697 4.772069 18 H 2.122317 2.986599 2.363579 3.660231 3.099737 16 17 18 16 H 0.000000 17 H 3.289500 0.000000 18 H 3.007909 2.506930 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 -1.603493 -1.027974 -0.305849 2 6 0 -1.219591 0.089925 0.314128 3 6 0 2.149817 0.654969 -0.445884 4 6 0 3.272778 -0.072585 -0.483170 5 6 0 0.232570 -2.551575 0.355837 6 6 0 -1.041623 -2.345900 0.017732 7 1 0 -2.367380 -1.023317 -1.088894 8 1 0 4.000621 -0.111839 0.309725 9 1 0 0.633282 -3.528660 0.584426 10 1 0 -1.756394 -3.170670 -0.051829 11 7 0 1.722962 1.378087 0.701049 12 1 0 2.443741 1.578953 1.381696 13 1 0 1.169054 2.202305 0.502806 14 17 0 -1.905998 1.619355 -0.128483 15 1 0 -0.474280 0.167571 1.105963 16 1 0 0.970749 -1.759570 0.423012 17 1 0 3.541847 -0.686465 -1.325907 18 1 0 1.437238 0.674892 -1.280896 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4880534 1.0346126 0.6496884 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 212.2297171998 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\1st optimise to minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000188 0.000335 -0.002248 Ang= -0.26 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) = 0.472507254262E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 1.0018 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 0.000534320 0.000191587 -0.000052254 2 6 -0.000349670 -0.000474393 0.000445044 3 6 0.000049754 -0.000295148 0.000425170 4 6 0.000845334 0.000312892 0.000529565 5 6 0.000141974 -0.000255846 -0.000123602 6 6 -0.000056288 -0.000114898 -0.000064763 7 1 0.000032871 0.000011092 -0.000051827 8 1 -0.000298452 -0.000137729 -0.000202943 9 1 0.000047798 0.000013536 0.000129458 10 1 -0.000025822 -0.000047174 0.000025898 11 7 -0.000052697 -0.000145589 -0.000133038 12 1 0.000001443 -0.000002503 -0.000008583 13 1 0.000028670 0.000045897 0.000012334 14 17 -0.000137182 0.000271790 -0.000040339 15 1 -0.000061807 0.000089961 -0.000307840 16 1 -0.000128367 0.000337249 0.000203545 17 1 -0.000451305 0.000104472 -0.000215146 18 1 -0.000120573 0.000094803 -0.000570683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000845334 RMS 0.000256707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000529525 RMS 0.000103071 Search for a local minimum. Step number 42 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 36 37 38 39 40 41 42 DE= -2.03D-05 DEPred=-7.65D-06 R= 2.66D+00 TightC=F SS= 1.41D+00 RLast= 1.34D-01 DXNew= 3.6363D+00 4.0116D-01 Trust test= 2.66D+00 RLast= 1.34D-01 DXMaxT set to 2.16D+00 ITU= 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 0 0 ITU= 1 0 Eigenvalues --- 0.00045 0.00132 0.00331 0.00389 0.00657 Eigenvalues --- 0.00861 0.01403 0.02026 0.02154 0.02225 Eigenvalues --- 0.02485 0.02705 0.02844 0.03023 0.03702 Eigenvalues --- 0.04061 0.04493 0.06385 0.06525 0.08040 Eigenvalues --- 0.09590 0.10647 0.11490 0.13001 0.13587 Eigenvalues --- 0.15216 0.15904 0.16069 0.16310 0.16410 Eigenvalues --- 0.17240 0.20097 0.27112 0.29261 0.33005 Eigenvalues --- 0.33743 0.33917 0.35303 0.35817 0.37139 Eigenvalues --- 0.37989 0.44771 0.46977 0.47779 0.49545 Eigenvalues --- 0.62163 0.76985 0.87767 En-DIIS/RFO-DIIS IScMMF= 0 using points: 42 41 40 39 38 RFO step: Lambda=-2.67706821D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.27320 -1.10645 -1.80124 2.20017 -0.56568 Iteration 1 RMS(Cart)= 0.01385594 RMS(Int)= 0.00035587 Iteration 2 RMS(Cart)= 0.00023522 RMS(Int)= 0.00009036 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00009036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52224 -0.00053 0.00026 -0.00011 0.00010 2.52233 R2 2.77560 -0.00010 0.00090 -0.00014 0.00068 2.77629 R3 2.06725 -0.00004 -0.00074 0.00022 -0.00051 2.06673 R4 3.27649 -0.00031 0.00001 -0.00015 -0.00014 3.27635 R5 2.06016 0.00010 0.00003 -0.00005 -0.00001 2.06015 R6 5.95939 -0.00016 -0.01070 -0.01552 -0.02624 5.93316 R7 2.52953 0.00040 -0.00067 0.00044 -0.00019 2.52934 R8 2.68618 0.00010 0.00006 0.00014 0.00020 2.68638 R9 5.83423 0.00016 0.04144 -0.00176 0.03968 5.87390 R10 2.07475 -0.00012 0.00019 -0.00023 -0.00002 2.07473 R11 2.03528 -0.00025 -0.00045 0.00026 -0.00019 2.03509 R12 5.65859 -0.00001 -0.00233 -0.01119 -0.01334 5.64526 R13 2.03482 0.00021 0.00018 -0.00021 0.00002 2.03484 R14 2.52134 0.00008 -0.00022 -0.00014 -0.00039 2.52095 R15 2.04188 -0.00002 0.00035 -0.00007 0.00028 2.04216 R16 2.04989 0.00000 -0.00099 0.00019 -0.00062 2.04927 R17 7.85049 -0.00011 0.01461 -0.01275 0.00172 7.85221 R18 2.06662 0.00001 0.00016 -0.00012 0.00005 2.06667 R19 1.91147 0.00000 -0.00002 -0.00004 -0.00006 1.91141 R20 1.91362 -0.00004 0.00022 -0.00004 0.00018 1.91380 A1 2.14025 0.00016 -0.00247 0.00003 -0.00244 2.13781 A2 2.12913 -0.00010 0.00176 -0.00003 0.00173 2.13086 A3 2.01378 -0.00006 0.00070 0.00001 0.00071 2.01449 A4 2.10176 0.00002 0.00030 0.00021 0.00046 2.10223 A5 2.20641 -0.00005 -0.00052 -0.00038 -0.00083 2.20558 A6 1.73427 0.00001 -0.01501 -0.00322 -0.01822 1.71605 A7 1.97495 0.00004 0.00022 0.00018 0.00038 1.97532 A8 1.61160 0.00003 0.00422 0.00042 0.00468 1.61628 A9 1.34713 0.00002 0.01210 0.00352 0.01560 1.36273 A10 2.15424 0.00006 -0.00038 0.00012 -0.00033 2.15391 A11 2.26691 0.00000 0.01514 0.00216 0.01732 2.28423 A12 2.13314 0.00006 0.00079 0.00036 0.00137 2.13450 A13 0.95146 -0.00004 -0.00260 0.00063 -0.00191 0.94955 A14 1.99273 -0.00013 -0.00056 -0.00051 -0.00122 1.99152 A15 1.40352 -0.00011 -0.01187 -0.00280 -0.01469 1.38883 A16 2.17274 0.00001 0.00072 -0.00064 0.00008 2.17281 A17 1.21625 -0.00005 -0.01284 -0.00148 -0.01408 1.20217 A18 2.14279 -0.00009 -0.00122 0.00093 -0.00032 2.14246 A19 1.85064 -0.00003 0.02036 0.00390 0.02411 1.87476 A20 1.96766 0.00008 0.00045 -0.00029 0.00024 1.96791 A21 1.67877 -0.00014 -0.00591 -0.00219 -0.00808 1.67069 A22 2.14977 0.00005 0.00003 0.00002 -0.00006 2.14971 A23 2.15678 0.00003 -0.00055 0.00016 -0.00006 2.15672 A24 2.20056 0.00004 0.00780 0.00169 0.00926 2.20981 A25 1.97661 -0.00009 0.00052 -0.00019 0.00011 1.97672 A26 1.76828 -0.00010 0.00382 -0.00105 0.00287 1.77115 A27 0.56459 -0.00005 -0.02031 -0.00145 -0.02174 0.54285 A28 2.16454 -0.00003 -0.00048 -0.00008 -0.00059 2.16395 A29 1.99618 -0.00003 -0.00025 -0.00003 -0.00027 1.99592 A30 2.12238 0.00006 0.00076 0.00010 0.00087 2.12325 A31 2.01527 0.00000 -0.00010 -0.00009 -0.00018 2.01509 A32 2.00463 0.00002 -0.00042 0.00006 -0.00037 2.00426 A33 1.93893 -0.00002 -0.00019 0.00008 -0.00011 1.93883 A34 1.80003 -0.00007 -0.01351 -0.00393 -0.01746 1.78257 A35 2.72818 0.00011 0.02749 0.00223 0.02970 2.75787 A36 1.30785 0.00008 -0.00023 0.00135 0.00102 1.30887 A37 1.73023 0.00016 0.01391 0.00337 0.01725 1.74748 D1 3.12718 0.00002 0.00190 -0.00108 0.00077 3.12795 D2 -0.00139 -0.00006 0.00186 -0.00169 0.00014 -0.00125 D3 1.41107 -0.00003 0.00607 0.00035 0.00634 1.41741 D4 -0.02187 -0.00001 -0.00018 -0.00022 -0.00042 -0.02228 D5 3.13276 -0.00008 -0.00022 -0.00083 -0.00106 3.13170 D6 -1.73797 -0.00005 0.00399 0.00122 0.00515 -1.73282 D7 -0.62784 -0.00007 -0.02927 -0.00419 -0.03350 -0.66134 D8 2.52687 -0.00004 -0.03103 -0.00306 -0.03410 2.49277 D9 2.52075 -0.00005 -0.02733 -0.00500 -0.03238 2.48836 D10 -0.60773 -0.00002 -0.02908 -0.00387 -0.03298 -0.64072 D11 1.58141 0.00004 -0.00591 -0.00033 -0.00626 1.57515 D12 -1.54796 -0.00003 -0.00594 -0.00090 -0.00686 -1.55483 D13 -0.02899 0.00001 0.00405 0.00107 0.00510 -0.02389 D14 -2.10849 0.00004 -0.01262 -0.00314 -0.01583 -2.12433 D15 2.05661 0.00002 -0.01164 -0.00297 -0.01464 2.04198 D16 0.08047 -0.00001 -0.01019 -0.00287 -0.01326 0.06721 D17 -0.09961 0.00010 0.00186 0.00072 0.00254 -0.09707 D18 1.57439 0.00003 0.01871 0.00482 0.02354 1.59793 D19 3.04336 -0.00015 0.00299 0.00063 0.00368 3.04705 D20 -1.30767 0.00011 -0.00020 -0.00106 -0.00129 -1.30896 D21 0.36633 0.00004 0.01665 0.00305 0.01970 0.38603 D22 1.83530 -0.00014 0.00093 -0.00114 -0.00015 1.83515 D23 3.13114 0.00021 0.00418 0.00106 0.00514 3.13628 D24 -1.47805 0.00014 0.02103 0.00516 0.02613 -1.45191 D25 -0.00908 -0.00003 0.00531 0.00097 0.00628 -0.00280 D26 0.34923 0.00004 -0.00131 -0.00135 -0.00270 0.34653 D27 2.64076 0.00003 -0.00214 -0.00126 -0.00343 2.63733 D28 2.41274 0.00000 0.01736 0.00159 0.01894 2.43169 D29 -1.57891 -0.00001 0.01654 0.00168 0.01821 -1.56070 D30 -2.87503 -0.00006 -0.00340 -0.00163 -0.00498 -2.88001 D31 -0.58349 -0.00007 -0.00422 -0.00154 -0.00572 -0.58921 D32 -2.08707 -0.00001 -0.00736 -0.00192 -0.00923 -2.09630 D33 2.33533 -0.00006 0.00248 -0.00143 0.00110 2.33643 D34 0.08242 -0.00002 -0.01129 -0.00314 -0.01441 0.06801 D35 2.26658 -0.00005 0.01424 0.00179 0.01622 2.28280 D36 -0.79348 0.00005 0.01636 0.00208 0.01857 -0.77491 D37 -0.02807 0.00000 0.00362 0.00096 0.00464 -0.02344 D38 1.96757 -0.00008 0.02208 0.00047 0.02281 1.99038 D39 -2.19581 -0.00007 0.01617 -0.00138 0.01490 -2.18090 D40 -0.17421 -0.00005 0.01995 -0.00149 0.01838 -0.15583 D41 -1.19917 0.00014 0.01568 0.00338 0.01892 -1.18025 D42 1.94365 -0.00008 0.01668 0.00331 0.01994 1.96359 D43 0.01883 0.00000 -0.00334 0.00009 -0.00313 0.01570 D44 -3.13365 0.00004 -0.00319 0.00189 -0.00127 -3.13492 D45 -0.00608 0.00000 -0.00132 0.00069 -0.00064 -0.00672 D46 0.00090 -0.00005 -0.00402 0.00127 -0.00277 -0.00186 D47 3.12847 -0.00009 -0.00215 0.00007 -0.00214 3.12634 D48 -0.68957 -0.00001 0.02028 0.00275 0.02309 -0.66648 D49 2.43800 -0.00004 0.02215 0.00155 0.02372 2.46172 D50 -1.76385 0.00002 -0.01755 -0.00155 -0.01904 -1.78289 D51 1.37133 -0.00006 -0.01831 -0.00211 -0.02041 1.35092 D52 0.08357 0.00004 -0.00689 0.00105 -0.00603 0.07755 D53 1.60270 -0.00003 -0.00953 -0.00348 -0.01310 1.58960 D54 -2.11921 -0.00003 0.00836 -0.00266 0.00564 -2.11357 D55 -0.09673 -0.00001 0.01409 -0.00050 0.01333 -0.08340 Item Value Threshold Converged? Maximum Force 0.000530 0.000450 NO RMS Force 0.000103 0.000300 YES Maximum Displacement 0.055148 0.001800 NO RMS Displacement 0.013985 0.001200 NO Predicted change in Energy=-6.659762D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729474 -0.825453 -0.535544 2 6 0 0.584984 -0.999496 -0.688821 3 6 0 2.172607 0.637872 1.970745 4 6 0 2.098126 1.823067 2.588216 5 6 0 -0.821967 1.619489 -0.157639 6 6 0 -1.366440 0.495330 -0.626098 7 1 0 -1.407466 -1.661324 -0.341236 8 1 0 2.750122 2.656673 2.388799 9 1 0 -1.305186 2.583673 -0.226057 10 1 0 -2.349054 0.490251 -1.106181 11 7 0 3.056191 0.372939 0.889102 12 1 0 3.839739 1.006698 0.802568 13 1 0 3.356983 -0.591010 0.811871 14 17 0 1.283929 -2.580156 -0.551195 15 1 0 1.320748 -0.221241 -0.892472 16 1 0 0.143076 1.658195 0.335484 17 1 0 1.367319 2.038663 3.349083 18 1 0 1.491197 -0.190142 2.206240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334761 0.000000 3 C 4.104251 3.503543 0.000000 4 C 4.976731 4.582077 1.338471 0.000000 5 C 2.475703 3.020058 3.802771 4.013490 0.000000 6 C 1.469147 2.458963 4.391898 4.908962 1.334030 7 H 1.093668 2.128071 4.842364 5.745594 3.337702 8 H 5.725781 5.246631 2.140992 1.076924 4.507762 9 H 3.471220 4.077499 4.550509 4.481204 1.080664 10 H 2.163271 3.316944 5.471260 5.933159 2.122948 11 N 4.218652 3.237327 1.421570 2.430586 4.205908 12 H 5.101473 4.103960 2.068816 2.624541 4.798855 13 H 4.309249 3.178509 2.062981 3.250830 4.825959 14 Cl 2.670772 1.733767 4.183973 5.468746 4.714520 15 H 2.166998 1.090186 3.108336 4.110803 2.918817 16 H 2.772822 2.882327 2.798952 2.987341 1.084424 17 H 5.262131 5.113427 2.123798 1.076791 4.155211 18 H 3.585022 3.139691 1.097900 2.137119 3.770069 6 7 8 9 10 6 C 0.000000 7 H 2.175773 0.000000 8 H 5.541397 6.586632 0.000000 9 H 2.127196 4.247791 4.825798 0.000000 10 H 1.093634 2.470021 6.550562 2.499339 0.000000 11 N 4.676588 5.057291 2.749220 5.015231 5.762950 12 H 5.422811 5.996648 2.534918 5.478611 6.497015 13 H 5.055553 5.017490 3.660933 5.735132 6.116119 14 Cl 4.060626 2.851656 6.182043 5.785703 4.788942 15 H 2.793816 3.133824 4.592628 3.899639 3.744241 16 H 2.134369 3.725767 3.465508 1.808121 3.106961 17 H 5.065311 5.916738 1.793384 4.496771 6.004864 18 H 4.081434 4.129923 3.118104 4.629242 5.116893 11 12 13 14 15 11 N 0.000000 12 H 1.011477 0.000000 13 H 1.012738 1.669075 0.000000 14 Cl 3.733114 4.607641 3.179969 0.000000 15 H 2.557112 3.275104 2.681001 2.383759 0.000000 16 H 3.231813 3.782583 3.951591 4.477875 2.535166 17 H 3.417372 3.696289 4.160696 6.045875 4.806259 18 H 2.121584 2.986364 2.363497 3.654938 3.103553 16 17 18 16 H 0.000000 17 H 3.274952 0.000000 18 H 2.955251 2.507789 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 -1.592956 -1.036174 -0.309232 2 6 0 -1.228293 0.083634 0.318969 3 6 0 2.143249 0.657387 -0.441509 4 6 0 3.281197 -0.046075 -0.482973 5 6 0 0.254500 -2.547182 0.348695 6 6 0 -1.024239 -2.349069 0.024325 7 1 0 -2.343891 -1.038110 -1.104343 8 1 0 4.016245 -0.063802 0.303891 9 1 0 0.660358 -3.520207 0.586046 10 1 0 -1.738545 -3.175735 -0.024937 11 7 0 1.712260 1.382074 0.703016 12 1 0 2.434906 1.602576 1.375509 13 1 0 1.141361 2.194104 0.502213 14 17 0 -1.919343 1.608609 -0.131420 15 1 0 -0.496903 0.164798 1.123324 16 1 0 0.991716 -1.753158 0.393581 17 1 0 3.556628 -0.659424 -1.324057 18 1 0 1.420392 0.652957 -1.267852 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4924140 1.0322059 0.6495830 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 212.2576537620 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\1st optimise to minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000149 0.000237 -0.003419 Ang= 0.39 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) = 0.472287919284E-01 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 1.0018 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 0.000824092 0.000373173 -0.000145011 2 6 -0.000516394 -0.000425079 0.000486077 3 6 0.000072728 -0.000385384 0.000083208 4 6 0.000754701 0.000263154 0.000722472 5 6 -0.000060363 -0.000211242 -0.000066067 6 6 -0.000172047 -0.000256818 -0.000124270 7 1 0.000004312 -0.000032252 -0.000031109 8 1 -0.000227593 -0.000115242 -0.000160911 9 1 0.000071259 -0.000028799 0.000141723 10 1 -0.000013211 -0.000057266 0.000025338 11 7 -0.000099815 -0.000201404 -0.000170649 12 1 0.000021255 0.000000620 -0.000012232 13 1 0.000007224 0.000064836 -0.000002828 14 17 -0.000143830 0.000288007 -0.000023320 15 1 -0.000055612 0.000074812 -0.000228099 16 1 0.000096054 0.000366518 0.000147434 17 1 -0.000505823 0.000181409 -0.000280465 18 1 -0.000056936 0.000100957 -0.000361292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000824092 RMS 0.000274111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000726620 RMS 0.000122689 Search for a local minimum. Step number 43 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 37 38 39 40 41 42 43 DE= -2.19D-05 DEPred=-6.66D-06 R= 3.29D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 3.6363D+00 4.1647D-01 Trust test= 3.29D+00 RLast= 1.39D-01 DXMaxT set to 2.16D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 0 ITU= 0 1 0 Eigenvalues --- 0.00058 0.00090 0.00287 0.00381 0.00595 Eigenvalues --- 0.00869 0.01377 0.01973 0.02156 0.02222 Eigenvalues --- 0.02415 0.02704 0.02962 0.03011 0.03576 Eigenvalues --- 0.03758 0.04161 0.06230 0.06393 0.07652 Eigenvalues --- 0.09593 0.10598 0.11524 0.12718 0.13629 Eigenvalues --- 0.15311 0.15860 0.16050 0.16327 0.16406 Eigenvalues --- 0.17247 0.20375 0.27432 0.28622 0.33134 Eigenvalues --- 0.33748 0.33902 0.35330 0.35865 0.37133 Eigenvalues --- 0.37181 0.44777 0.47002 0.47818 0.49601 Eigenvalues --- 0.62096 0.76969 0.87827 En-DIIS/RFO-DIIS IScMMF= 0 using points: 43 42 41 40 39 RFO step: Lambda=-3.27264855D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.57423 -1.25367 -2.86637 3.61884 -1.07303 Iteration 1 RMS(Cart)= 0.01659565 RMS(Int)= 0.00030133 Iteration 2 RMS(Cart)= 0.00021280 RMS(Int)= 0.00021081 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00021081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52233 -0.00073 0.00016 -0.00006 0.00034 2.52267 R2 2.77629 -0.00018 0.00038 0.00023 0.00070 2.77698 R3 2.06673 0.00002 -0.00019 0.00012 -0.00007 2.06666 R4 3.27635 -0.00032 -0.00122 -0.00010 -0.00132 3.27503 R5 2.06015 0.00006 0.00083 -0.00010 0.00085 2.06100 R6 5.93316 -0.00015 -0.05314 -0.02292 -0.07602 5.85713 R7 2.52934 0.00051 0.00027 -0.00043 -0.00014 2.52920 R8 2.68638 0.00012 0.00052 -0.00034 0.00018 2.68655 R9 5.87390 0.00005 0.02292 -0.00815 0.01482 5.88872 R10 2.07473 -0.00013 -0.00076 0.00033 -0.00036 2.07437 R11 2.03509 -0.00020 -0.00049 -0.00009 -0.00058 2.03451 R12 5.64526 -0.00001 -0.03102 -0.01725 -0.04883 5.59642 R13 2.03484 0.00020 -0.00014 0.00010 -0.00024 2.03460 R14 2.52095 0.00014 -0.00049 0.00020 -0.00042 2.52053 R15 2.04216 -0.00007 0.00009 -0.00005 0.00004 2.04220 R16 2.04927 0.00017 -0.00124 0.00038 -0.00140 2.04787 R17 7.85221 -0.00008 -0.04526 -0.03027 -0.07512 7.77710 R18 2.06667 0.00000 0.00002 0.00009 0.00011 2.06678 R19 1.91141 0.00002 -0.00001 -0.00002 -0.00003 1.91138 R20 1.91380 -0.00006 -0.00003 -0.00007 -0.00010 1.91370 A1 2.13781 0.00030 -0.00054 0.00035 -0.00003 2.13778 A2 2.13086 -0.00018 0.00070 -0.00008 0.00053 2.13139 A3 2.01449 -0.00013 -0.00016 -0.00027 -0.00051 2.01398 A4 2.10223 0.00000 0.00094 0.00011 0.00098 2.10321 A5 2.20558 -0.00003 -0.00180 -0.00022 -0.00184 2.20374 A6 1.71605 0.00002 -0.01926 -0.00432 -0.02336 1.69269 A7 1.97532 0.00003 0.00088 0.00011 0.00088 1.97620 A8 1.61628 0.00000 0.00584 0.00131 0.00712 1.62339 A9 1.36273 0.00004 0.01690 0.00341 0.02016 1.38289 A10 2.15391 0.00014 -0.00119 0.00062 -0.00084 2.15307 A11 2.28423 0.00001 0.01221 -0.00037 0.01183 2.29606 A12 2.13450 -0.00003 0.00300 -0.00114 0.00195 2.13645 A13 0.94955 -0.00009 0.00541 0.00422 0.00956 0.95911 A14 1.99152 -0.00012 -0.00206 0.00045 -0.00144 1.99008 A15 1.38883 -0.00004 -0.01797 -0.00342 -0.02149 1.36734 A16 2.17281 0.00002 -0.00042 0.00001 -0.00030 2.17251 A17 1.20217 -0.00007 -0.00810 0.00130 -0.00714 1.19503 A18 2.14246 -0.00010 -0.00120 0.00015 -0.00146 2.14100 A19 1.87476 -0.00001 0.02072 0.00403 0.02498 1.89974 A20 1.96791 0.00007 0.00160 -0.00016 0.00176 1.96967 A21 1.67069 -0.00015 -0.01612 -0.00552 -0.02157 1.64912 A22 2.14971 0.00007 0.00037 0.00040 0.00120 2.15091 A23 2.15672 0.00001 -0.00044 -0.00056 -0.00195 2.15477 A24 2.20981 0.00004 0.00466 -0.00147 0.00374 2.21355 A25 1.97672 -0.00008 0.00006 0.00017 0.00075 1.97747 A26 1.77115 -0.00012 0.00077 0.00006 0.00066 1.77181 A27 0.54285 0.00000 -0.01264 0.00272 -0.00992 0.53293 A28 2.16395 -0.00012 -0.00015 -0.00025 -0.00054 2.16341 A29 1.99592 0.00001 -0.00056 0.00007 -0.00042 1.99549 A30 2.12325 0.00011 0.00070 0.00019 0.00096 2.12421 A31 2.01509 0.00001 -0.00003 0.00030 0.00027 2.01536 A32 2.00426 0.00002 -0.00012 0.00013 0.00001 2.00428 A33 1.93883 -0.00003 -0.00013 0.00022 0.00008 1.93891 A34 1.78257 -0.00008 -0.01933 -0.00372 -0.02303 1.75954 A35 2.75787 0.00003 0.01889 -0.00273 0.01625 2.77412 A36 1.30887 0.00012 0.01014 0.00535 0.01556 1.32443 A37 1.74748 0.00008 0.02103 0.00393 0.02510 1.77258 D1 3.12795 0.00001 0.00058 0.00027 0.00094 3.12889 D2 -0.00125 -0.00006 -0.00173 0.00024 -0.00146 -0.00271 D3 1.41741 0.00000 0.00524 0.00135 0.00663 1.42405 D4 -0.02228 -0.00001 -0.00005 0.00008 0.00006 -0.02223 D5 3.13170 -0.00008 -0.00236 0.00006 -0.00234 3.12935 D6 -1.73282 -0.00002 0.00461 0.00116 0.00575 -1.72707 D7 -0.66134 -0.00005 -0.02679 -0.00116 -0.02802 -0.68936 D8 2.49277 -0.00003 -0.02645 -0.00191 -0.02848 2.46429 D9 2.48836 -0.00003 -0.02621 -0.00099 -0.02720 2.46117 D10 -0.64072 -0.00001 -0.02587 -0.00174 -0.02765 -0.66837 D11 1.57515 0.00007 -0.00630 -0.00142 -0.00755 1.56759 D12 -1.55483 0.00000 -0.00846 -0.00144 -0.00981 -1.56464 D13 -0.02389 0.00001 0.00518 0.00148 0.00668 -0.01721 D14 -2.12433 0.00002 -0.01550 -0.00472 -0.02028 -2.14460 D15 2.04198 0.00002 -0.01493 -0.00448 -0.01936 2.02261 D16 0.06721 -0.00001 -0.01397 -0.00418 -0.01821 0.04901 D17 -0.09707 0.00006 0.00524 -0.00032 0.00502 -0.09205 D18 1.59793 0.00000 0.02622 0.00555 0.03176 1.62969 D19 3.04705 -0.00020 0.00050 -0.00067 -0.00023 3.04681 D20 -1.30896 0.00009 -0.00561 -0.00641 -0.01213 -1.32109 D21 0.38603 0.00002 0.01537 -0.00054 0.01460 0.40064 D22 1.83515 -0.00017 -0.01035 -0.00676 -0.01739 1.81777 D23 3.13628 0.00017 0.00894 0.00059 0.00963 -3.13727 D24 -1.45191 0.00010 0.02992 0.00646 0.03637 -1.41554 D25 -0.00280 -0.00009 0.00419 0.00024 0.00438 0.00159 D26 0.34653 0.00006 -0.00332 0.00241 -0.00083 0.34570 D27 2.63733 0.00005 -0.00368 0.00319 -0.00041 2.63692 D28 2.43169 -0.00003 0.01498 0.00316 0.01798 2.44966 D29 -1.56070 -0.00003 0.01462 0.00393 0.01840 -1.54230 D30 -2.88001 -0.00004 -0.00651 0.00149 -0.00494 -2.88494 D31 -0.58921 -0.00004 -0.00687 0.00227 -0.00452 -0.59372 D32 -2.09630 0.00005 -0.00694 0.00044 -0.00622 -2.10252 D33 2.33643 -0.00008 -0.00228 -0.00356 -0.00605 2.33038 D34 0.06801 -0.00002 -0.01501 -0.00441 -0.01924 0.04877 D35 2.28280 -0.00002 0.00834 -0.00177 0.00675 2.28954 D36 -0.77491 0.00007 0.01171 -0.00095 0.01095 -0.76395 D37 -0.02344 0.00000 0.00474 0.00139 0.00624 -0.01720 D38 1.99038 -0.00010 0.01799 -0.00222 0.01542 2.00580 D39 -2.18090 -0.00008 0.01049 -0.00308 0.00756 -2.17334 D40 -0.15583 -0.00006 0.01181 -0.00439 0.00714 -0.14869 D41 -1.18025 0.00017 0.01856 0.00265 0.02125 -1.15900 D42 1.96359 -0.00006 0.01431 0.00234 0.01656 1.98015 D43 0.01570 0.00001 -0.00147 0.00059 -0.00125 0.01445 D44 -3.13492 0.00002 0.00064 -0.00099 -0.00043 -3.13535 D45 -0.00672 0.00000 0.00027 -0.00018 0.00004 -0.00667 D46 -0.00186 -0.00002 -0.00174 0.00006 -0.00164 -0.00351 D47 3.12634 -0.00005 -0.00211 0.00087 -0.00117 3.12517 D48 -0.66648 -0.00003 0.01423 -0.00295 0.01105 -0.65543 D49 2.46172 -0.00005 0.01386 -0.00215 0.01153 2.47325 D50 -1.78289 -0.00002 -0.01348 0.00362 -0.00995 -1.79283 D51 1.35092 -0.00006 -0.01565 0.00458 -0.01104 1.33988 D52 0.07755 0.00004 -0.00411 0.00217 -0.00142 0.07612 D53 1.58960 -0.00007 -0.01039 0.00025 -0.01004 1.57957 D54 -2.11357 -0.00006 0.00072 -0.00115 -0.00056 -2.11412 D55 -0.08340 -0.00003 0.00786 -0.00252 0.00583 -0.07757 Item Value Threshold Converged? Maximum Force 0.000727 0.000450 NO RMS Force 0.000123 0.000300 YES Maximum Displacement 0.079005 0.001800 NO RMS Displacement 0.016628 0.001200 NO Predicted change in Energy=-4.065511D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.721506 -0.824536 -0.522307 2 6 0 0.590433 -1.001599 -0.694151 3 6 0 2.159416 0.641943 1.953953 4 6 0 2.091010 1.822695 2.580409 5 6 0 -0.819516 1.619918 -0.144056 6 6 0 -1.358957 0.496036 -0.618333 7 1 0 -1.397534 -1.657165 -0.308428 8 1 0 2.756506 2.649017 2.397631 9 1 0 -1.301333 2.584567 -0.216091 10 1 0 -2.336777 0.489891 -1.108226 11 7 0 3.060059 0.373954 0.887111 12 1 0 3.853990 0.997149 0.821149 13 1 0 3.348489 -0.593458 0.806788 14 17 0 1.291322 -2.580122 -0.550795 15 1 0 1.322145 -0.224943 -0.919729 16 1 0 0.139705 1.656362 0.358875 17 1 0 1.348376 2.041481 3.328631 18 1 0 1.459606 -0.177160 2.164433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334940 0.000000 3 C 4.072117 3.489326 0.000000 4 C 4.954284 4.577239 1.338395 0.000000 5 C 2.475488 3.027030 3.772547 3.991865 0.000000 6 C 1.469516 2.459427 4.360836 4.888174 1.333809 7 H 1.093631 2.128512 4.801683 5.711808 3.331727 8 H 5.717358 5.251475 2.140494 1.076616 4.506345 9 H 3.471592 4.082634 4.523236 4.461934 1.080687 10 H 2.163359 3.311277 5.442041 5.915039 2.123362 11 N 4.209877 3.239072 1.421663 2.430054 4.203193 12 H 5.104760 4.116058 2.069057 2.623856 4.812599 13 H 4.287744 3.166429 2.063031 3.250351 4.814083 14 Cl 2.671023 1.733070 4.172416 5.461569 4.718200 15 H 2.166556 1.090634 3.116177 4.127341 2.931193 16 H 2.770022 2.894266 2.766325 2.961499 1.083684 17 H 5.227637 5.100744 2.122789 1.076665 4.115462 18 H 3.520641 3.099462 1.097709 2.138020 3.708505 6 7 8 9 10 6 C 0.000000 7 H 2.175732 0.000000 8 H 5.537906 6.566736 0.000000 9 H 2.127693 4.243828 4.827189 0.000000 10 H 1.093693 2.476228 6.549381 2.501142 0.000000 11 N 4.670007 5.042310 2.747677 5.012545 5.755054 12 H 5.431209 5.991647 2.533463 5.493006 6.504259 13 H 5.037659 4.989981 3.659901 5.724243 6.096160 14 Cl 4.060947 2.853163 6.179311 5.788600 4.785270 15 H 2.792661 3.133944 4.617566 3.907824 3.732857 16 H 2.132435 3.713201 3.462592 1.807966 3.105801 17 H 5.029571 5.869259 1.794071 4.458807 5.972728 18 H 4.017621 4.058165 3.118271 4.573491 5.056458 11 12 13 14 15 11 N 0.000000 12 H 1.011460 0.000000 13 H 1.012684 1.669062 0.000000 14 Cl 3.731296 4.609378 3.165723 0.000000 15 H 2.577536 3.306721 2.687514 2.384099 0.000000 16 H 3.232966 3.800549 3.944440 4.483471 2.563650 17 H 3.416361 3.695429 4.159693 6.034270 4.815177 18 H 2.120548 2.986049 2.363129 3.629739 3.087593 16 17 18 16 H 0.000000 17 H 3.229343 0.000000 18 H 2.892055 2.508007 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 -1.568908 -1.052560 -0.311451 2 6 0 -1.232584 0.071800 0.324761 3 6 0 2.119902 0.667581 -0.437652 4 6 0 3.271846 -0.012254 -0.484038 5 6 0 0.296620 -2.540467 0.347318 6 6 0 -0.986024 -2.357476 0.030477 7 1 0 -2.305984 -1.065357 -1.119278 8 1 0 4.018294 -0.000153 0.291701 9 1 0 0.714405 -3.506741 0.591560 10 1 0 -1.693759 -3.190531 -0.005492 11 7 0 1.694247 1.407929 0.698934 12 1 0 2.423730 1.657623 1.353578 13 1 0 1.102945 2.203422 0.491372 14 17 0 -1.938622 1.586757 -0.133440 15 1 0 -0.517232 0.160662 1.143208 16 1 0 1.024959 -1.738594 0.377195 17 1 0 3.544352 -0.637875 -1.316833 18 1 0 1.380030 0.627435 -1.247555 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4958786 1.0369320 0.6519200 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 212.4356683804 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\1st optimise to minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.001121 -0.000358 -0.006276 Ang= 0.73 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) = 0.471997561586E-01 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 1.0018 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 0.001048904 0.000341594 -0.000199118 2 6 -0.000825791 0.000143513 0.000355779 3 6 0.000241826 -0.000426939 -0.000443150 4 6 0.000331657 0.000178527 0.000628117 5 6 -0.000288203 -0.000293607 -0.000085696 6 6 -0.000260541 -0.000452387 -0.000281496 7 1 0.000008503 -0.000047244 -0.000006708 8 1 -0.000029944 -0.000047014 0.000037493 9 1 0.000053730 -0.000081151 0.000119586 10 1 0.000009130 -0.000062908 0.000041606 11 7 -0.000125191 -0.000235755 -0.000190806 12 1 0.000009380 -0.000006291 0.000003615 13 1 0.000000313 0.000033795 -0.000016932 14 17 -0.000091480 0.000151914 0.000035019 15 1 -0.000121364 -0.000098542 -0.000061556 16 1 0.000519168 0.000556522 0.000263181 17 1 -0.000465425 0.000326231 -0.000161727 18 1 -0.000014673 0.000019741 -0.000037206 ------------------------------------------------------------------- Cartesian Forces: Max 0.001048904 RMS 0.000297950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001028304 RMS 0.000161297 Search for a local minimum. Step number 44 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 38 39 40 41 42 43 44 DE= -2.90D-05 DEPred=-4.07D-06 R= 7.14D+00 TightC=F SS= 1.41D+00 RLast= 1.71D-01 DXNew= 3.6363D+00 5.1398D-01 Trust test= 7.14D+00 RLast= 1.71D-01 DXMaxT set to 2.16D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 ITU= 0 0 1 0 Eigenvalues --- 0.00055 0.00070 0.00245 0.00380 0.00564 Eigenvalues --- 0.00887 0.01340 0.01923 0.02141 0.02196 Eigenvalues --- 0.02331 0.02697 0.02826 0.03035 0.03256 Eigenvalues --- 0.03764 0.04154 0.06187 0.06406 0.07634 Eigenvalues --- 0.09625 0.10952 0.11524 0.12607 0.13783 Eigenvalues --- 0.15247 0.15860 0.16067 0.16379 0.16525 Eigenvalues --- 0.17269 0.19642 0.27456 0.28990 0.33568 Eigenvalues --- 0.33761 0.33879 0.35177 0.35743 0.36672 Eigenvalues --- 0.37240 0.44797 0.47109 0.47769 0.49791 Eigenvalues --- 0.62161 0.76946 0.86055 En-DIIS/RFO-DIIS IScMMF= 0 using points: 44 43 42 41 40 RFO step: Lambda=-4.59171948D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.58254 -0.98992 -3.68455 5.99358 -2.90164 Iteration 1 RMS(Cart)= 0.02356369 RMS(Int)= 0.00033190 Iteration 2 RMS(Cart)= 0.00035598 RMS(Int)= 0.00009285 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00009285 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52267 -0.00103 -0.00048 -0.00006 -0.00054 2.52213 R2 2.77698 -0.00032 0.00012 -0.00019 -0.00010 2.77689 R3 2.06666 0.00003 0.00064 -0.00017 0.00046 2.06713 R4 3.27503 -0.00017 -0.00171 0.00027 -0.00144 3.27358 R5 2.06100 -0.00013 0.00083 -0.00035 0.00050 2.06150 R6 5.85713 -0.00008 -0.09623 -0.02110 -0.11732 5.73982 R7 2.52920 0.00072 0.00056 -0.00012 0.00051 2.52971 R8 2.68655 0.00012 0.00025 -0.00049 -0.00024 2.68631 R9 5.88872 -0.00005 -0.00192 -0.00777 -0.00962 5.87910 R10 2.07437 -0.00006 -0.00053 0.00036 -0.00016 2.07421 R11 2.03451 -0.00006 -0.00035 -0.00006 -0.00041 2.03410 R12 5.59642 -0.00016 -0.06464 -0.01491 -0.07949 5.51694 R13 2.03460 0.00025 0.00027 -0.00006 0.00030 2.03490 R14 2.52053 0.00027 -0.00025 0.00008 -0.00023 2.52030 R15 2.04220 -0.00010 -0.00030 -0.00008 -0.00038 2.04182 R16 2.04787 0.00045 0.00059 0.00015 0.00078 2.04864 R17 7.77710 0.00006 -0.10244 -0.03094 -0.13352 7.64357 R18 2.06678 -0.00003 -0.00005 -0.00002 -0.00007 2.06670 R19 1.91138 0.00000 0.00007 -0.00016 -0.00009 1.91129 R20 1.91370 -0.00003 -0.00022 -0.00002 -0.00024 1.91346 A1 2.13778 0.00030 0.00138 -0.00014 0.00119 2.13897 A2 2.13139 -0.00019 -0.00029 0.00014 -0.00013 2.13126 A3 2.01398 -0.00011 -0.00108 0.00000 -0.00105 2.01292 A4 2.10321 -0.00011 0.00129 -0.00029 0.00097 2.10418 A5 2.20374 0.00011 -0.00228 0.00037 -0.00190 2.20184 A6 1.69269 0.00008 -0.02280 -0.00428 -0.02705 1.66564 A7 1.97620 0.00000 0.00103 -0.00008 0.00095 1.97715 A8 1.62339 -0.00007 0.00614 0.00113 0.00726 1.63065 A9 1.38289 0.00005 0.02156 0.00284 0.02434 1.40724 A10 2.15307 0.00026 0.00045 0.00009 0.00061 2.15368 A11 2.29606 0.00003 0.00967 -0.00234 0.00713 2.30318 A12 2.13645 -0.00013 0.00120 -0.00029 0.00090 2.13736 A13 0.95911 -0.00013 0.01147 0.00595 0.01743 0.97654 A14 1.99008 -0.00013 -0.00201 0.00018 -0.00190 1.98817 A15 1.36734 0.00002 -0.02163 -0.00334 -0.02504 1.34230 A16 2.17251 0.00009 -0.00185 0.00072 -0.00120 2.17132 A17 1.19503 -0.00013 -0.00492 0.00273 -0.00195 1.19308 A18 2.14100 -0.00009 0.00062 -0.00043 0.00013 2.14113 A19 1.89974 0.00007 0.02362 0.00487 0.02837 1.92811 A20 1.96967 0.00000 0.00130 -0.00028 0.00103 1.97070 A21 1.64912 -0.00011 -0.02486 -0.00639 -0.03113 1.61799 A22 2.15091 0.00002 0.00115 -0.00030 0.00078 2.15169 A23 2.15477 0.00005 -0.00136 0.00073 -0.00052 2.15425 A24 2.21355 0.00008 0.00398 -0.00203 0.00186 2.21541 A25 1.97747 -0.00006 0.00020 -0.00043 -0.00027 1.97720 A26 1.77181 -0.00011 -0.00249 -0.00013 -0.00266 1.76916 A27 0.53293 0.00003 -0.00411 0.00348 -0.00062 0.53231 A28 2.16341 -0.00018 -0.00124 0.00006 -0.00131 2.16210 A29 1.99549 0.00003 -0.00016 0.00003 -0.00007 1.99543 A30 2.12421 0.00015 0.00138 -0.00009 0.00136 2.12557 A31 2.01536 0.00000 0.00028 0.00040 0.00068 2.01604 A32 2.00428 0.00003 0.00015 0.00025 0.00039 2.00467 A33 1.93891 -0.00002 -0.00001 0.00051 0.00050 1.93941 A34 1.75954 -0.00003 -0.02464 -0.00308 -0.02780 1.73174 A35 2.77412 -0.00002 0.00910 -0.00394 0.00495 2.77907 A36 1.32443 0.00010 0.01977 0.00640 0.02611 1.35055 A37 1.77258 -0.00003 0.02542 0.00375 0.02915 1.80173 D1 3.12889 0.00000 -0.00184 0.00030 -0.00152 3.12738 D2 -0.00271 -0.00006 -0.00560 0.00121 -0.00433 -0.00704 D3 1.42405 0.00006 0.00459 0.00164 0.00624 1.43029 D4 -0.02223 -0.00001 -0.00029 -0.00032 -0.00058 -0.02281 D5 3.12935 -0.00007 -0.00406 0.00059 -0.00340 3.12596 D6 -1.72707 0.00004 0.00614 0.00102 0.00718 -1.71990 D7 -0.68936 -0.00004 -0.02340 0.00043 -0.02288 -0.71224 D8 2.46429 -0.00002 -0.02190 0.00071 -0.02112 2.44318 D9 2.46117 -0.00003 -0.02485 0.00101 -0.02376 2.43740 D10 -0.66837 0.00000 -0.02336 0.00129 -0.02200 -0.69036 D11 1.56759 0.00011 -0.00467 -0.00163 -0.00628 1.56132 D12 -1.56464 0.00006 -0.00820 -0.00078 -0.00892 -1.57355 D13 -0.01721 0.00000 0.00770 0.00172 0.00945 -0.00776 D14 -2.14460 -0.00010 -0.02282 -0.00594 -0.02871 -2.17332 D15 2.02261 0.00001 -0.02201 -0.00526 -0.02730 1.99531 D16 0.04901 0.00000 -0.02164 -0.00490 -0.02669 0.02232 D17 -0.09205 0.00000 0.00578 -0.00115 0.00466 -0.08738 D18 1.62969 -0.00003 0.03267 0.00645 0.03912 1.66881 D19 3.04681 -0.00021 -0.00311 0.00037 -0.00266 3.04415 D20 -1.32109 -0.00001 -0.01433 -0.00858 -0.02292 -1.34401 D21 0.40064 -0.00004 0.01255 -0.00098 0.01154 0.41218 D22 1.81777 -0.00022 -0.02322 -0.00706 -0.03025 1.78752 D23 -3.13727 0.00007 0.01077 -0.00087 0.00988 -3.12739 D24 -1.41554 0.00004 0.03766 0.00673 0.04434 -1.37121 D25 0.00159 -0.00014 0.00189 0.00064 0.00255 0.00414 D26 0.34570 0.00006 0.00084 0.00041 0.00119 0.34689 D27 2.63692 0.00007 0.00127 0.00185 0.00306 2.63998 D28 2.44966 -0.00006 0.01661 -0.00052 0.01615 2.46581 D29 -1.54230 -0.00006 0.01704 0.00092 0.01802 -1.52428 D30 -2.88494 0.00000 -0.00362 0.00013 -0.00350 -2.88844 D31 -0.59372 0.00001 -0.00319 0.00158 -0.00162 -0.59534 D32 -2.10252 0.00015 -0.00665 -0.00073 -0.00743 -2.10995 D33 2.33038 -0.00012 -0.01156 -0.00625 -0.01775 2.31263 D34 0.04877 0.00000 -0.02227 -0.00500 -0.02700 0.02177 D35 2.28954 0.00001 0.00506 -0.00350 0.00173 2.29128 D36 -0.76395 0.00005 0.00953 -0.00325 0.00638 -0.75757 D37 -0.01720 0.00000 0.00740 0.00168 0.00927 -0.00793 D38 2.00580 -0.00013 0.00610 -0.01066 -0.00448 2.00132 D39 -2.17334 -0.00007 -0.00264 -0.01068 -0.01322 -2.18657 D40 -0.14869 -0.00010 -0.00624 -0.01243 -0.01851 -0.16721 D41 -1.15900 0.00022 0.02266 0.00226 0.02506 -1.13394 D42 1.98015 0.00003 0.01474 0.00361 0.01849 1.99864 D43 0.01445 0.00001 0.00033 0.00138 0.00176 0.01621 D44 -3.13535 0.00001 0.00309 0.00044 0.00354 -3.13181 D45 -0.00667 -0.00001 0.00147 0.00014 0.00164 -0.00504 D46 -0.00351 0.00002 0.00210 -0.00020 0.00182 -0.00169 D47 3.12517 -0.00001 0.00049 -0.00049 -0.00008 3.12509 D48 -0.65543 -0.00004 0.00703 -0.00461 0.00259 -0.65284 D49 2.47325 -0.00007 0.00541 -0.00491 0.00069 2.47394 D50 -1.79283 -0.00004 -0.00414 0.01077 0.00679 -1.78605 D51 1.33988 -0.00004 -0.00503 0.01019 0.00523 1.34511 D52 0.07612 0.00006 0.00463 0.00622 0.01119 0.08731 D53 1.57957 -0.00008 -0.01287 0.00012 -0.01297 1.56660 D54 -2.11412 -0.00010 -0.00908 -0.00398 -0.01307 -2.12719 D55 -0.07757 -0.00005 -0.00189 -0.00680 -0.00846 -0.08602 Item Value Threshold Converged? Maximum Force 0.001028 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.109598 0.001800 NO RMS Displacement 0.023590 0.001200 NO Predicted change in Energy=-4.469973D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.708032 -0.820057 -0.504851 2 6 0 0.600715 -0.997267 -0.697403 3 6 0 2.141419 0.642982 1.927949 4 6 0 2.074309 1.820180 2.561766 5 6 0 -0.815520 1.622959 -0.126514 6 6 0 -1.350362 0.497940 -0.602950 7 1 0 -1.379045 -1.651415 -0.270005 8 1 0 2.757106 2.636815 2.401971 9 1 0 -1.300509 2.585964 -0.196226 10 1 0 -2.327338 0.487579 -1.094366 11 7 0 3.068759 0.366762 0.886551 12 1 0 3.875840 0.975186 0.849264 13 1 0 3.340553 -0.605250 0.805340 14 17 0 1.307685 -2.571701 -0.548301 15 1 0 1.325419 -0.221079 -0.947186 16 1 0 0.143277 1.661516 0.377950 17 1 0 1.311788 2.047132 3.287440 18 1 0 1.419372 -0.164217 2.106436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334653 0.000000 3 C 4.022234 3.457841 0.000000 4 C 4.910846 4.553204 1.338665 0.000000 5 C 2.474474 3.032692 3.731576 3.951816 0.000000 6 C 1.469465 2.459932 4.314977 4.846867 1.333685 7 H 1.093877 2.128386 4.742249 5.656549 3.325609 8 H 5.692693 5.240486 2.139891 1.076401 4.492749 9 H 3.470916 4.087221 4.487111 4.425193 1.080487 10 H 2.163236 3.306938 5.397066 5.875169 2.124010 11 N 4.196270 3.234305 1.421536 2.430576 4.206180 12 H 5.105723 4.124221 2.069332 2.625299 4.835350 13 H 4.260725 3.149385 2.063069 3.251325 4.806892 14 Cl 2.670816 1.732305 4.142598 5.435886 4.720284 15 H 2.165493 1.090897 3.111086 4.127992 2.942380 16 H 2.768080 2.904266 2.726258 2.919437 1.084095 17 H 5.165454 5.064876 2.123238 1.076823 4.044804 18 H 3.431442 3.037381 1.097625 2.138714 3.629711 6 7 8 9 10 6 C 0.000000 7 H 2.175179 0.000000 8 H 5.520474 6.529634 0.000000 9 H 2.127851 4.238749 4.818449 0.000000 10 H 1.093653 2.480751 6.534153 2.502849 0.000000 11 N 4.665239 5.019325 2.747137 5.018741 5.749477 12 H 5.445170 5.980436 2.534457 5.521072 6.518808 13 H 5.020458 4.952316 3.660686 5.720702 6.076852 14 Cl 4.060899 2.853576 6.159023 5.790349 4.782339 15 H 2.792005 3.133459 4.629701 3.916494 3.723773 16 H 2.132377 3.703083 3.446733 1.807982 3.106409 17 H 4.962074 5.794415 1.794638 4.387523 5.905562 18 H 3.930732 3.961107 3.118116 4.501499 4.970694 11 12 13 14 15 11 N 0.000000 12 H 1.011410 0.000000 13 H 1.012558 1.669203 0.000000 14 Cl 3.714128 4.596631 3.135575 0.000000 15 H 2.597572 3.341097 2.698092 2.384292 0.000000 16 H 3.239368 3.824292 3.942520 4.487083 2.587974 17 H 3.416849 3.697044 4.160749 6.003878 4.803855 18 H 2.119088 2.985457 2.361841 3.585538 3.055596 16 17 18 16 H 0.000000 17 H 3.158995 0.000000 18 H 2.819465 2.509265 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 -1.535428 -1.073893 -0.312006 2 6 0 -1.231796 0.054901 0.332144 3 6 0 2.081729 0.681089 -0.432776 4 6 0 3.247738 0.025409 -0.483068 5 6 0 0.351751 -2.531469 0.349089 6 6 0 -0.934375 -2.368931 0.035758 7 1 0 -2.257777 -1.098570 -1.133085 8 1 0 4.008347 0.077913 0.276772 9 1 0 0.785597 -3.490021 0.594869 10 1 0 -1.630875 -3.211575 0.005480 11 7 0 1.664287 1.450334 0.687389 12 1 0 2.401679 1.739714 1.316247 13 1 0 1.048282 2.223222 0.467261 14 17 0 -1.956096 1.557630 -0.134843 15 1 0 -0.534640 0.152822 1.165475 16 1 0 1.068101 -1.718115 0.372744 17 1 0 3.514782 -0.624076 -1.299404 18 1 0 1.322424 0.594022 -1.220593 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4988940 1.0500901 0.6570719 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 212.7909032963 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\1st optimise to minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.001903 -0.000611 -0.008153 Ang= 0.96 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) = 0.471667155957E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 1.0018 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 0.000677874 0.000003261 -0.000108296 2 6 -0.000631444 0.000624566 0.000060697 3 6 0.000185703 -0.000214661 -0.000580797 4 6 0.000005488 -0.000048696 0.000176469 5 6 -0.000195219 -0.000348601 0.000059867 6 6 -0.000238965 -0.000367282 -0.000234051 7 1 0.000033252 -0.000015487 -0.000003079 8 1 0.000157751 -0.000014024 0.000279935 9 1 0.000027390 -0.000005211 0.000023570 10 1 0.000012490 -0.000021176 0.000034536 11 7 -0.000078143 -0.000065094 -0.000132654 12 1 -0.000008044 -0.000014303 0.000016767 13 1 0.000000824 -0.000035325 -0.000023117 14 17 0.000011564 -0.000060650 0.000085935 15 1 -0.000062681 -0.000202502 0.000090829 16 1 0.000371498 0.000606707 0.000104070 17 1 -0.000267580 0.000262956 -0.000153610 18 1 -0.000001759 -0.000084478 0.000302930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000677874 RMS 0.000239905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000700932 RMS 0.000117891 Search for a local minimum. Step number 45 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 41 42 43 44 45 DE= -3.30D-05 DEPred=-4.47D-06 R= 7.39D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-01 DXNew= 3.6363D+00 7.2450D-01 Trust test= 7.39D+00 RLast= 2.42D-01 DXMaxT set to 2.16D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 ITU= 1 0 0 1 0 Eigenvalues --- 0.00031 0.00098 0.00219 0.00384 0.00553 Eigenvalues --- 0.00888 0.01280 0.01947 0.02115 0.02181 Eigenvalues --- 0.02326 0.02632 0.02731 0.03001 0.03517 Eigenvalues --- 0.03864 0.04145 0.06313 0.06399 0.07614 Eigenvalues --- 0.09633 0.11382 0.11511 0.12547 0.13578 Eigenvalues --- 0.15217 0.15899 0.16089 0.16380 0.16576 Eigenvalues --- 0.17263 0.18868 0.26627 0.29261 0.32995 Eigenvalues --- 0.33741 0.33934 0.35225 0.35726 0.36737 Eigenvalues --- 0.37201 0.44753 0.46895 0.47703 0.49373 Eigenvalues --- 0.62061 0.74260 0.77090 En-DIIS/RFO-DIIS IScMMF= 0 using points: 45 44 43 42 41 RFO step: Lambda=-3.26637138D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.02710 -0.96773 -1.08651 1.21412 -0.18698 Iteration 1 RMS(Cart)= 0.02811356 RMS(Int)= 0.00067642 Iteration 2 RMS(Cart)= 0.00044410 RMS(Int)= 0.00020661 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00020661 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52213 -0.00070 -0.00055 0.00021 -0.00032 2.52181 R2 2.77689 -0.00018 -0.00059 0.00002 -0.00046 2.77643 R3 2.06713 -0.00001 0.00088 -0.00012 0.00076 2.06789 R4 3.27358 0.00007 -0.00131 0.00067 -0.00064 3.27294 R5 2.06150 -0.00020 0.00051 -0.00043 0.00003 2.06153 R6 5.73982 0.00000 -0.09962 -0.02245 -0.12221 5.61761 R7 2.52971 0.00041 0.00059 -0.00011 0.00039 2.53010 R8 2.68631 0.00007 -0.00048 -0.00018 -0.00065 2.68566 R9 5.87910 -0.00012 -0.04218 -0.00802 -0.05008 5.82902 R10 2.07421 0.00005 -0.00009 0.00029 0.00015 2.07436 R11 2.03410 0.00005 -0.00023 -0.00002 -0.00025 2.03385 R12 5.51694 -0.00007 -0.07144 -0.01430 -0.08573 5.43121 R13 2.03490 0.00013 0.00019 -0.00003 0.00036 2.03526 R14 2.52030 0.00027 0.00007 -0.00002 0.00014 2.52044 R15 2.04182 -0.00002 -0.00062 0.00026 -0.00036 2.04146 R16 2.04864 0.00033 0.00121 -0.00030 0.00084 2.04948 R17 7.64357 0.00004 -0.13887 -0.03721 -0.17614 7.46743 R18 2.06670 -0.00003 -0.00012 0.00005 -0.00006 2.06664 R19 1.91129 -0.00002 -0.00006 -0.00016 -0.00022 1.91107 R20 1.91346 0.00004 -0.00039 0.00007 -0.00032 1.91313 A1 2.13897 0.00014 0.00316 0.00003 0.00309 2.14206 A2 2.13126 -0.00011 -0.00150 -0.00010 -0.00155 2.12971 A3 2.01292 -0.00004 -0.00165 0.00007 -0.00153 2.01139 A4 2.10418 -0.00017 0.00059 -0.00073 -0.00002 2.10415 A5 2.20184 0.00021 -0.00122 0.00124 -0.00013 2.20171 A6 1.66564 0.00007 -0.01316 -0.00454 -0.01778 1.64786 A7 1.97715 -0.00004 0.00064 -0.00052 0.00015 1.97730 A8 1.63065 -0.00011 0.00362 0.00177 0.00536 1.63602 A9 1.40724 0.00005 0.01245 0.00258 0.01504 1.42228 A10 2.15368 0.00018 0.00087 -0.00022 0.00114 2.15483 A11 2.30318 0.00002 -0.00656 -0.00465 -0.01153 2.29166 A12 2.13736 -0.00013 -0.00031 0.00000 -0.00113 2.13623 A13 0.97654 -0.00009 0.01956 0.00825 0.02777 1.00432 A14 1.98817 -0.00004 -0.00080 0.00015 -0.00033 1.98784 A15 1.34230 0.00008 -0.01384 -0.00409 -0.01799 1.32432 A16 2.17132 0.00014 -0.00118 0.00053 -0.00087 2.17045 A17 1.19308 -0.00008 0.00926 0.00497 0.01428 1.20736 A18 2.14113 -0.00008 0.00028 0.00000 0.00037 2.14149 A19 1.92811 0.00014 0.01016 0.00524 0.01529 1.94340 A20 1.97070 -0.00006 0.00086 -0.00051 0.00045 1.97115 A21 1.61799 -0.00008 -0.02536 -0.00850 -0.03393 1.58406 A22 2.15169 0.00001 0.00098 -0.00035 0.00055 2.15224 A23 2.15425 0.00002 -0.00083 0.00103 0.00038 2.15463 A24 2.21541 0.00005 -0.00565 -0.00315 -0.00854 2.20687 A25 1.97720 -0.00003 -0.00016 -0.00068 -0.00093 1.97627 A26 1.76916 -0.00006 -0.00486 0.00033 -0.00454 1.76461 A27 0.53231 0.00003 0.01694 0.00525 0.02175 0.55407 A28 2.16210 -0.00016 -0.00095 0.00084 0.00007 2.16217 A29 1.99543 0.00006 0.00019 -0.00015 -0.00005 1.99538 A30 2.12557 0.00010 0.00074 -0.00069 -0.00004 2.12553 A31 2.01604 -0.00002 0.00090 0.00016 0.00106 2.01710 A32 2.00467 0.00002 0.00073 0.00033 0.00105 2.00572 A33 1.93941 0.00000 0.00066 0.00035 0.00101 1.94042 A34 1.73174 0.00000 -0.01451 -0.00293 -0.01753 1.71421 A35 2.77907 -0.00004 -0.01888 -0.00642 -0.02559 2.75348 A36 1.35055 0.00009 0.02594 0.00881 0.03496 1.38551 A37 1.80173 -0.00013 0.01598 0.00452 0.02065 1.82238 D1 3.12738 -0.00002 -0.00200 0.00023 -0.00170 3.12568 D2 -0.00704 -0.00002 -0.00423 0.00113 -0.00294 -0.00998 D3 1.43029 0.00009 0.00162 0.00103 0.00279 1.43308 D4 -0.02281 -0.00003 -0.00017 -0.00029 -0.00043 -0.02324 D5 3.12596 -0.00003 -0.00241 0.00061 -0.00167 3.12429 D6 -1.71990 0.00008 0.00344 0.00051 0.00406 -1.71584 D7 -0.71224 0.00000 0.00324 0.00338 0.00677 -0.70547 D8 2.44318 0.00001 0.00534 0.00285 0.00826 2.45144 D9 2.43740 0.00001 0.00153 0.00387 0.00558 2.44299 D10 -0.69036 0.00001 0.00363 0.00334 0.00707 -0.68329 D11 1.56132 0.00008 -0.00158 -0.00201 -0.00359 1.55772 D12 -1.57355 0.00008 -0.00367 -0.00117 -0.00476 -1.57831 D13 -0.00776 -0.00001 0.00550 0.00198 0.00759 -0.00018 D14 -2.17332 -0.00019 -0.01653 -0.00756 -0.02391 -2.19723 D15 1.99531 -0.00001 -0.01599 -0.00651 -0.02241 1.97290 D16 0.02232 0.00002 -0.01644 -0.00570 -0.02181 0.00051 D17 -0.08738 -0.00009 0.00232 -0.00185 0.00057 -0.08681 D18 1.66881 -0.00001 0.02124 0.00761 0.02860 1.69740 D19 3.04415 -0.00013 -0.00555 0.00019 -0.00525 3.03890 D20 -1.34401 -0.00010 -0.02315 -0.01140 -0.03437 -1.37838 D21 0.41218 -0.00002 -0.00424 -0.00194 -0.00635 0.40583 D22 1.78752 -0.00014 -0.03102 -0.00937 -0.04020 1.74733 D23 -3.12739 -0.00010 0.00535 -0.00098 0.00449 -3.12290 D24 -1.37121 -0.00002 0.02427 0.00848 0.03251 -1.33869 D25 0.00414 -0.00014 -0.00252 0.00106 -0.00133 0.00280 D26 0.34689 0.00003 0.00353 0.00038 0.00385 0.35074 D27 2.63998 0.00004 0.00623 0.00142 0.00760 2.64758 D28 2.46581 -0.00005 0.00160 -0.00242 -0.00062 2.46519 D29 -1.52428 -0.00004 0.00430 -0.00138 0.00312 -1.52116 D30 -2.88844 0.00004 0.00076 -0.00043 0.00018 -2.88826 D31 -0.59534 0.00004 0.00346 0.00062 0.00393 -0.59141 D32 -2.10995 0.00012 0.00020 -0.00052 -0.00064 -2.11059 D33 2.31263 -0.00005 -0.01880 -0.00832 -0.02713 2.28550 D34 0.02177 0.00002 -0.01584 -0.00562 -0.02128 0.00049 D35 2.29128 0.00003 -0.01130 -0.00627 -0.01779 2.27348 D36 -0.75757 0.00001 -0.00862 -0.00546 -0.01431 -0.77188 D37 -0.00793 -0.00001 0.00569 0.00200 0.00774 -0.00018 D38 2.00132 -0.00013 -0.02217 -0.01822 -0.04096 1.96036 D39 -2.18657 -0.00003 -0.02471 -0.01791 -0.04231 -2.22888 D40 -0.16721 -0.00010 -0.03284 -0.02097 -0.05337 -0.22058 D41 -1.13394 0.00015 0.01036 0.00210 0.01307 -1.12088 D42 1.99864 0.00011 0.00331 0.00393 0.00784 2.00648 D43 0.01621 0.00001 0.00417 0.00233 0.00691 0.02312 D44 -3.13181 -0.00001 0.00435 -0.00127 0.00298 -3.12884 D45 -0.00504 -0.00002 0.00208 -0.00070 0.00138 -0.00366 D46 -0.00169 0.00003 0.00404 -0.00094 0.00292 0.00123 D47 3.12509 0.00002 0.00178 -0.00037 0.00132 3.12641 D48 -0.65284 -0.00003 -0.01601 -0.00759 -0.02345 -0.67629 D49 2.47394 -0.00003 -0.01827 -0.00702 -0.02505 2.44889 D50 -1.78605 -0.00001 0.02187 0.01755 0.03940 -1.74664 D51 1.34511 0.00002 0.02160 0.01784 0.03936 1.38447 D52 0.08731 0.00005 0.01595 0.01056 0.02626 0.11357 D53 1.56660 -0.00006 -0.00228 -0.00096 -0.00348 1.56312 D54 -2.12719 -0.00006 -0.01729 -0.00613 -0.02345 -2.15065 D55 -0.08602 -0.00005 -0.01878 -0.01147 -0.03068 -0.11671 Item Value Threshold Converged? Maximum Force 0.000701 0.000450 NO RMS Force 0.000118 0.000300 YES Maximum Displacement 0.118160 0.001800 NO RMS Displacement 0.028187 0.001200 NO Predicted change in Energy=-5.520647D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695150 -0.811663 -0.488045 2 6 0 0.611739 -0.983678 -0.696119 3 6 0 2.128092 0.635294 1.901230 4 6 0 2.047756 1.814237 2.530683 5 6 0 -0.811716 1.631561 -0.114500 6 6 0 -1.347772 0.501588 -0.577871 7 1 0 -1.358697 -1.646818 -0.243772 8 1 0 2.742443 2.624723 2.393286 9 1 0 -1.304917 2.590779 -0.175249 10 1 0 -2.334160 0.483133 -1.049785 11 7 0 3.088995 0.348536 0.894145 12 1 0 3.904147 0.947007 0.885512 13 1 0 3.350421 -0.626646 0.819292 14 17 0 1.327023 -2.554492 -0.552511 15 1 0 1.329747 -0.205001 -0.957305 16 1 0 0.157454 1.678760 0.369968 17 1 0 1.258996 2.050580 3.224913 18 1 0 1.391033 -0.163869 2.052993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334483 0.000000 3 C 3.971526 3.415643 0.000000 4 C 4.850939 4.505855 1.338870 0.000000 5 C 2.474362 3.033806 3.701106 3.899608 0.000000 6 C 1.469222 2.461642 4.271469 4.787042 1.333757 7 H 1.094280 2.127673 4.686872 5.592891 3.326210 8 H 5.650474 5.206235 2.139480 1.076269 4.461772 9 H 3.470773 4.089207 4.463321 4.377842 1.080294 10 H 2.162961 3.309824 5.351947 5.813156 2.124025 11 N 4.192406 3.231181 1.421191 2.431197 4.228364 12 H 5.112056 4.131471 2.069593 2.627710 4.869086 13 H 4.255585 3.150289 2.063291 3.253261 4.826474 14 Cl 2.670355 1.731967 4.103326 5.395492 4.721133 15 H 2.165283 1.090913 3.084586 4.093766 2.944341 16 H 2.768633 2.903704 2.704995 2.874071 1.084541 17 H 5.079092 5.000015 2.123794 1.077012 3.951595 18 H 3.350920 2.972709 1.097702 2.138312 3.574031 6 7 8 9 10 6 C 0.000000 7 H 2.174257 0.000000 8 H 5.483186 6.482244 0.000000 9 H 2.128064 4.238492 4.793708 0.000000 10 H 1.093620 2.477474 6.497157 2.503263 0.000000 11 N 4.677089 5.005822 2.747463 5.047546 5.762603 12 H 5.470150 5.975010 2.537256 5.564310 6.548055 13 H 5.029711 4.934232 3.663127 5.745703 6.086010 14 Cl 4.061379 2.851716 6.124165 5.791653 4.783170 15 H 2.795057 3.133001 4.607549 3.920389 3.729114 16 H 2.133035 3.706058 3.416259 1.807641 3.106987 17 H 4.863720 5.705685 1.794954 4.292616 5.800060 18 H 3.855558 3.877535 3.117428 4.452110 4.891104 11 12 13 14 15 11 N 0.000000 12 H 1.011294 0.000000 13 H 1.012386 1.669546 0.000000 14 Cl 3.691196 4.579298 3.113289 0.000000 15 H 2.613278 3.369070 2.723455 2.384108 0.000000 16 H 3.261624 3.852136 3.963815 4.487681 2.585436 17 H 3.417357 3.699661 4.162765 5.956529 4.752220 18 H 2.118623 2.985431 2.361225 3.536640 3.011202 16 17 18 16 H 0.000000 17 H 3.082588 0.000000 18 H 2.783805 2.508907 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 -1.503631 -1.092782 -0.311207 2 6 0 -1.222104 0.038915 0.337521 3 6 0 2.040465 0.695503 -0.431342 4 6 0 3.209235 0.044101 -0.478527 5 6 0 0.398586 -2.525616 0.360374 6 6 0 -0.886359 -2.380703 0.033535 7 1 0 -2.220238 -1.125051 -1.137574 8 1 0 3.982828 0.129847 0.264814 9 1 0 0.845647 -3.479104 0.601278 10 1 0 -1.568786 -3.234035 -0.012551 11 7 0 1.638432 1.505385 0.665127 12 1 0 2.384703 1.826475 1.267369 13 1 0 1.008440 2.261690 0.428398 14 17 0 -1.965669 1.531155 -0.131566 15 1 0 -0.533509 0.145258 1.176937 16 1 0 1.101769 -1.700932 0.401094 17 1 0 3.463106 -0.638797 -1.271719 18 1 0 1.266237 0.570811 -1.199438 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4971719 1.0692958 0.6631323 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 213.1783835079 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\1st optimise to minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.002461 -0.001070 -0.006950 Ang= 0.85 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) = 0.471360003071E-01 A.U. after 12 cycles NFock= 11 Conv=0.54D-08 -V/T= 1.0018 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 0.000276685 -0.000302619 0.000038611 2 6 -0.000472107 0.000869868 -0.000133530 3 6 0.000013904 -0.000099239 -0.000535526 4 6 -0.000109178 -0.000054035 -0.000195431 5 6 -0.000011513 -0.000428323 0.000084110 6 6 -0.000081464 -0.000198735 -0.000168368 7 1 0.000070301 0.000037201 -0.000019749 8 1 0.000248176 0.000012146 0.000431373 9 1 -0.000034422 0.000057505 -0.000052827 10 1 -0.000005457 0.000000777 0.000023284 11 7 -0.000062904 0.000089944 -0.000052909 12 1 -0.000015950 -0.000017545 0.000032220 13 1 -0.000001594 -0.000078674 -0.000015866 14 17 0.000067230 -0.000184951 0.000106680 15 1 0.000008178 -0.000215547 0.000134988 16 1 0.000134375 0.000574089 0.000020566 17 1 -0.000051066 0.000139005 -0.000116040 18 1 0.000026806 -0.000200866 0.000418415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000869868 RMS 0.000226967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000432245 RMS 0.000092954 Search for a local minimum. Step number 46 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 44 45 46 DE= -3.07D-05 DEPred=-5.52D-06 R= 5.56D+00 TightC=F SS= 1.41D+00 RLast= 2.90D-01 DXNew= 3.6363D+00 8.6952D-01 Trust test= 5.56D+00 RLast= 2.90D-01 DXMaxT set to 2.16D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 ITU= 1 1 0 0 1 0 Eigenvalues --- 0.00023 0.00102 0.00188 0.00385 0.00549 Eigenvalues --- 0.00903 0.01210 0.01990 0.02079 0.02177 Eigenvalues --- 0.02306 0.02535 0.02742 0.02986 0.03567 Eigenvalues --- 0.03819 0.04148 0.06186 0.06394 0.07639 Eigenvalues --- 0.09609 0.10467 0.11430 0.12588 0.13547 Eigenvalues --- 0.15261 0.15784 0.15945 0.16121 0.16395 Eigenvalues --- 0.17201 0.19290 0.26318 0.28693 0.32693 Eigenvalues --- 0.33741 0.33902 0.35264 0.35605 0.36917 Eigenvalues --- 0.37159 0.44746 0.46715 0.47736 0.49157 Eigenvalues --- 0.61527 0.70272 0.77087 En-DIIS/RFO-DIIS IScMMF= 0 using points: 46 45 44 43 42 RFO step: Lambda=-2.98933853D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.04885 -3.10130 -0.13808 2.40294 -1.21241 Iteration 1 RMS(Cart)= 0.02666746 RMS(Int)= 0.00171707 Iteration 2 RMS(Cart)= 0.00061009 RMS(Int)= 0.00072572 Iteration 3 RMS(Cart)= 0.00000492 RMS(Int)= 0.00072571 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072571 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52181 -0.00043 -0.00037 -0.00032 -0.00136 2.52045 R2 2.77643 -0.00009 -0.00085 -0.00036 -0.00150 2.77492 R3 2.06789 -0.00008 0.00053 -0.00016 0.00037 2.06826 R4 3.27294 0.00020 0.00161 0.00019 0.00180 3.27474 R5 2.06153 -0.00019 -0.00149 -0.00002 -0.00175 2.05978 R6 5.61761 0.00002 -0.06823 -0.00488 -0.07335 5.54426 R7 2.53010 0.00020 0.00020 0.00038 0.00046 2.53056 R8 2.68566 -0.00003 -0.00105 -0.00017 -0.00122 2.68444 R9 5.82902 -0.00012 -0.06202 0.00333 -0.05891 5.77012 R10 2.07436 0.00013 0.00087 -0.00001 0.00063 2.07499 R11 2.03385 0.00011 0.00038 -0.00020 0.00019 2.03404 R12 5.43121 0.00000 -0.05002 0.00267 -0.04625 5.38495 R13 2.03526 -0.00001 0.00073 -0.00041 0.00098 2.03624 R14 2.52044 0.00018 0.00055 -0.00036 0.00063 2.52107 R15 2.04146 0.00007 -0.00006 0.00024 0.00017 2.04163 R16 2.04948 0.00016 0.00182 -0.00041 0.00250 2.05198 R17 7.46743 0.00004 -0.12884 -0.00650 -0.13591 7.33152 R18 2.06664 -0.00001 -0.00012 0.00020 0.00007 2.06672 R19 1.91107 -0.00002 -0.00038 0.00010 -0.00029 1.91078 R20 1.91313 0.00008 -0.00008 0.00008 0.00000 1.91314 A1 2.14206 -0.00006 0.00216 -0.00005 0.00168 2.14374 A2 2.12971 0.00000 -0.00158 0.00004 -0.00133 2.12838 A3 2.01139 0.00006 -0.00057 0.00001 -0.00035 2.01104 A4 2.10415 -0.00019 -0.00167 -0.00049 -0.00197 2.10219 A5 2.20171 0.00025 0.00292 0.00070 0.00317 2.20488 A6 1.64786 0.00006 -0.00224 -0.00314 -0.00603 1.64183 A7 1.97730 -0.00006 -0.00127 -0.00021 -0.00122 1.97608 A8 1.63602 -0.00011 0.00055 0.00060 0.00130 1.63732 A9 1.42228 0.00005 0.00010 0.00226 0.00279 1.42507 A10 2.15483 0.00005 0.00230 -0.00094 0.00194 2.15676 A11 2.29166 0.00000 -0.02420 0.00077 -0.02313 2.26852 A12 2.13623 -0.00006 -0.00392 0.00134 -0.00270 2.13353 A13 1.00432 -0.00004 0.02487 0.00045 0.02554 1.02986 A14 1.98784 0.00001 0.00157 -0.00041 0.00074 1.98858 A15 1.32432 0.00008 -0.00272 -0.00151 -0.00398 1.32034 A16 2.17045 0.00018 -0.00009 0.00086 0.00045 2.17090 A17 1.20736 -0.00007 0.02274 -0.00033 0.02388 1.23124 A18 2.14149 -0.00009 0.00197 -0.00097 0.00172 2.14322 A19 1.94340 0.00018 0.00097 0.00452 0.00468 1.94808 A20 1.97115 -0.00010 -0.00196 0.00009 -0.00215 1.96900 A21 1.58406 -0.00004 -0.02085 -0.00514 -0.02674 1.55732 A22 2.15224 -0.00003 -0.00119 -0.00088 -0.00325 2.14899 A23 2.15463 0.00003 0.00357 0.00131 0.00830 2.16293 A24 2.20687 0.00003 -0.01269 -0.00044 -0.01453 2.19234 A25 1.97627 0.00000 -0.00237 -0.00043 -0.00505 1.97122 A26 1.76461 0.00001 -0.00383 0.00119 -0.00152 1.76309 A27 0.55407 0.00000 0.03068 -0.00095 0.02922 0.58329 A28 2.16217 -0.00007 0.00144 0.00047 0.00261 2.16479 A29 1.99538 0.00004 0.00015 -0.00033 -0.00054 1.99484 A30 2.12553 0.00003 -0.00160 -0.00014 -0.00210 2.12343 A31 2.01710 -0.00003 0.00090 0.00001 0.00091 2.01800 A32 2.00572 0.00000 0.00128 -0.00028 0.00100 2.00672 A33 1.94042 0.00002 0.00133 -0.00018 0.00115 1.94157 A34 1.71421 0.00001 -0.00042 -0.00253 -0.00299 1.71122 A35 2.75348 -0.00002 -0.04097 0.00094 -0.04030 2.71318 A36 1.38551 0.00005 0.02687 0.00448 0.03106 1.41657 A37 1.82238 -0.00015 0.00266 0.00179 0.00412 1.82650 D1 3.12568 -0.00002 -0.00206 0.00034 -0.00199 3.12369 D2 -0.00998 0.00000 0.00044 0.00109 0.00141 -0.00857 D3 1.43308 0.00010 -0.00107 0.00160 0.00041 1.43349 D4 -0.02324 -0.00004 -0.00084 -0.00085 -0.00184 -0.02507 D5 3.12429 -0.00001 0.00166 -0.00010 0.00156 3.12585 D6 -1.71584 0.00009 0.00016 0.00041 0.00056 -1.71527 D7 -0.70547 0.00001 0.03071 -0.00211 0.02860 -0.67687 D8 2.45144 0.00002 0.03172 -0.00167 0.03011 2.48155 D9 2.44299 0.00003 0.02957 -0.00099 0.02846 2.47145 D10 -0.68329 0.00003 0.03057 -0.00055 0.02998 -0.65332 D11 1.55772 0.00006 0.00064 -0.00145 -0.00125 1.55647 D12 -1.57831 0.00008 0.00299 -0.00074 0.00195 -1.57636 D13 -0.00018 -0.00001 0.00383 0.00092 0.00475 0.00457 D14 -2.19723 -0.00021 -0.01383 -0.00373 -0.01746 -2.21469 D15 1.97290 0.00000 -0.01187 -0.00293 -0.01490 1.95800 D16 0.00051 0.00004 -0.01100 -0.00265 -0.01352 -0.01301 D17 -0.08681 -0.00014 -0.00663 -0.00236 -0.00935 -0.09615 D18 1.69740 0.00000 0.00814 0.00281 0.01107 1.70848 D19 3.03890 -0.00006 -0.00321 -0.00363 -0.00677 3.03214 D20 -1.37838 -0.00013 -0.03342 -0.00264 -0.03584 -1.41422 D21 0.40583 0.00001 -0.01865 0.00252 -0.01542 0.39040 D22 1.74733 -0.00004 -0.03001 -0.00391 -0.03326 1.71406 D23 -3.12290 -0.00020 -0.00643 -0.00225 -0.00909 -3.13199 D24 -1.33869 -0.00007 0.00834 0.00292 0.01133 -1.32736 D25 0.00280 -0.00012 -0.00302 -0.00351 -0.00651 -0.00370 D26 0.35074 0.00001 0.00437 0.00288 0.00705 0.35779 D27 2.64758 0.00000 0.00868 0.00233 0.01081 2.65839 D28 2.46519 -0.00002 -0.01670 0.00433 -0.01203 2.45316 D29 -1.52116 -0.00003 -0.01239 0.00378 -0.00826 -1.52942 D30 -2.88826 0.00006 0.00389 0.00288 0.00661 -2.88164 D31 -0.59141 0.00006 0.00820 0.00233 0.01038 -0.58104 D32 -2.11059 0.00004 0.00272 -0.00322 -0.00106 -2.11165 D33 2.28550 0.00000 -0.02837 -0.00195 -0.02977 2.25573 D34 0.00049 0.00004 -0.00973 -0.00255 -0.01296 -0.01247 D35 2.27348 0.00003 -0.02665 0.00122 -0.02575 2.24773 D36 -0.77188 -0.00003 -0.02656 0.00136 -0.02561 -0.79748 D37 -0.00018 -0.00001 0.00430 0.00096 0.00493 0.00474 D38 1.96036 -0.00014 -0.06991 -0.01071 -0.07969 1.88066 D39 -2.22888 0.00001 -0.06370 -0.01080 -0.07433 -2.30321 D40 -0.22058 -0.00007 -0.07608 -0.01207 -0.08741 -0.30798 D41 -1.12088 0.00010 -0.00196 0.00492 0.00269 -1.11819 D42 2.00648 0.00017 0.00107 0.00379 0.00501 2.01149 D43 0.02312 0.00001 0.01000 0.00119 0.01255 0.03568 D44 -3.12884 -0.00001 0.00136 0.00030 0.00166 -3.12718 D45 -0.00366 -0.00002 0.00029 -0.00017 0.00005 -0.00360 D46 0.00123 0.00002 0.00267 -0.00033 0.00193 0.00316 D47 3.12641 0.00002 0.00160 -0.00080 0.00033 3.12674 D48 -0.67629 0.00000 -0.03595 0.00045 -0.03488 -0.71117 D49 2.44889 0.00000 -0.03701 -0.00003 -0.03648 2.41241 D50 -1.74664 0.00003 0.06235 0.00939 0.07166 -1.67498 D51 1.38447 0.00006 0.06354 0.00881 0.07191 1.45638 D52 0.11357 0.00004 0.03641 0.00640 0.03988 0.15345 D53 1.56312 -0.00002 0.00258 -0.00355 -0.00132 1.56180 D54 -2.15065 -0.00002 -0.02679 -0.00396 -0.03097 -2.18162 D55 -0.11671 -0.00004 -0.04474 -0.00629 -0.05406 -0.17077 Item Value Threshold Converged? Maximum Force 0.000432 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.109436 0.001800 NO RMS Displacement 0.026756 0.001200 NO Predicted change in Energy=-7.491853D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.686600 -0.804431 -0.479122 2 6 0 0.619772 -0.964612 -0.695127 3 6 0 2.123411 0.624522 1.884947 4 6 0 2.027219 1.809505 2.501213 5 6 0 -0.812839 1.640749 -0.113005 6 6 0 -1.351458 0.502710 -0.554091 7 1 0 -1.341456 -1.647680 -0.238357 8 1 0 2.730807 2.615357 2.382336 9 1 0 -1.320717 2.592963 -0.163794 10 1 0 -2.352343 0.473906 -0.993968 11 7 0 3.109979 0.325081 0.907722 12 1 0 3.929782 0.916870 0.918392 13 1 0 3.364213 -0.652699 0.842587 14 17 0 1.345631 -2.532754 -0.564503 15 1 0 1.332638 -0.181128 -0.952118 16 1 0 0.170931 1.709443 0.341497 17 1 0 1.216963 2.057061 3.167001 18 1 0 1.379500 -0.170835 2.025254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333762 0.000000 3 C 3.940417 3.382759 0.000000 4 C 4.804151 4.460182 1.339112 0.000000 5 C 2.475657 3.029709 3.694062 3.863748 0.000000 6 C 1.468425 2.461437 4.247171 4.738993 1.334091 7 H 1.094474 2.126413 4.655816 5.550256 3.333003 8 H 5.617967 5.171405 2.140036 1.076367 4.442298 9 H 3.470421 4.087071 4.464765 4.350259 1.080385 10 H 2.161923 3.315434 5.323834 5.760267 2.123132 11 N 4.196801 3.230103 1.420546 2.432097 4.261615 12 H 5.121221 4.135165 2.069463 2.630944 4.907162 13 H 4.263686 3.161299 2.063346 3.255924 4.860125 14 Cl 2.669149 1.732918 4.071012 5.358954 4.720272 15 H 2.165538 1.089986 3.053414 4.046055 2.937076 16 H 2.779988 2.902863 2.715045 2.849595 1.085861 17 H 5.010579 4.939957 2.125436 1.077531 3.879672 18 H 3.307886 2.933895 1.098035 2.137246 3.558137 6 7 8 9 10 6 C 0.000000 7 H 2.173468 0.000000 8 H 5.454426 6.451731 0.000000 9 H 2.126602 4.241349 4.785199 0.000000 10 H 1.093660 2.468596 6.467121 2.498768 0.000000 11 N 4.698177 5.002055 2.750204 5.091415 5.785804 12 H 5.498294 5.975026 2.542741 5.616775 6.581674 13 H 5.052052 4.929680 3.667727 5.787547 6.109107 14 Cl 4.060596 2.847835 6.091438 5.791628 4.785338 15 H 2.798291 3.132253 4.570973 3.918843 3.742981 16 H 2.139148 3.727441 3.396861 1.805808 3.110777 17 H 4.781142 5.645093 1.794190 4.221518 5.706136 18 H 3.816388 3.835180 3.117115 4.440910 4.843351 11 12 13 14 15 11 N 0.000000 12 H 1.011141 0.000000 13 H 1.012389 1.670078 0.000000 14 Cl 3.667095 4.558149 3.096640 0.000000 15 H 2.621868 3.383721 2.751480 2.383392 0.000000 16 H 3.297737 3.884578 4.003480 4.494106 2.568514 17 H 3.418714 3.703467 4.166099 5.916678 4.689352 18 H 2.118813 2.985328 2.360081 3.505232 2.977759 16 17 18 16 H 0.000000 17 H 3.032902 0.000000 18 H 2.798414 2.508690 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 -1.489185 -1.098046 -0.311494 2 6 0 -1.209180 0.031296 0.340508 3 6 0 2.015501 0.698962 -0.433261 4 6 0 3.177146 0.033674 -0.467800 5 6 0 0.410915 -2.528628 0.375481 6 6 0 -0.867991 -2.385701 0.023672 7 1 0 -2.208990 -1.127855 -1.135427 8 1 0 3.960496 0.140036 0.262691 9 1 0 0.856297 -3.485391 0.606722 10 1 0 -1.541610 -3.243847 -0.053230 11 7 0 1.627557 1.547171 0.638184 12 1 0 2.380166 1.885524 1.222567 13 1 0 0.995902 2.296157 0.383308 14 17 0 -1.959312 1.522696 -0.124286 15 1 0 -0.518211 0.140000 1.176460 16 1 0 1.114572 -1.705003 0.450340 17 1 0 3.417511 -0.681510 -1.237092 18 1 0 1.236023 0.556523 -1.193397 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4912788 1.0867657 0.6673687 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 213.4239515599 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\1st optimise to minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001938 -0.000830 -0.001888 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) = 0.471099643570E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 1.0018 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 -0.000534454 -0.000337744 0.000200879 2 6 0.000504094 0.000092698 -0.000002351 3 6 -0.000503558 0.000081392 -0.000102273 4 6 0.000151236 -0.000000869 -0.000093324 5 6 0.000223061 -0.000155049 0.000149234 6 6 0.000222425 0.000390701 0.000179185 7 1 0.000030335 0.000032615 -0.000009737 8 1 0.000132438 -0.000013702 0.000209925 9 1 -0.000089040 0.000183552 -0.000082069 10 1 -0.000042804 0.000047120 -0.000030877 11 7 0.000057280 0.000148147 0.000031464 12 1 0.000003012 -0.000002783 -0.000002975 13 1 0.000005522 -0.000030244 -0.000017859 14 17 0.000048762 -0.000059177 0.000030804 15 1 0.000226534 0.000105096 -0.000068323 16 1 -0.000630886 -0.000160205 -0.000356381 17 1 0.000189259 -0.000168076 -0.000249806 18 1 0.000006784 -0.000153473 0.000214483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000630886 RMS 0.000206410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000572473 RMS 0.000111035 Search for a local minimum. Step number 47 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 45 46 47 DE= -2.60D-05 DEPred=-7.49D-06 R= 3.48D+00 TightC=F SS= 1.41D+00 RLast= 2.90D-01 DXNew= 3.6363D+00 8.7037D-01 Trust test= 3.48D+00 RLast= 2.90D-01 DXMaxT set to 2.16D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 ITU= 1 1 1 0 0 1 0 Eigenvalues --- 0.00024 0.00092 0.00178 0.00383 0.00548 Eigenvalues --- 0.00876 0.01165 0.01853 0.02016 0.02183 Eigenvalues --- 0.02217 0.02401 0.02769 0.02895 0.03161 Eigenvalues --- 0.03823 0.04150 0.06031 0.06413 0.07902 Eigenvalues --- 0.09513 0.09830 0.11324 0.12573 0.13716 Eigenvalues --- 0.15208 0.15580 0.15966 0.16134 0.16381 Eigenvalues --- 0.17202 0.19148 0.27289 0.28502 0.32868 Eigenvalues --- 0.33747 0.33809 0.35117 0.35472 0.36777 Eigenvalues --- 0.37292 0.44815 0.47036 0.47729 0.49429 Eigenvalues --- 0.62151 0.74086 0.77125 En-DIIS/RFO-DIIS IScMMF= 0 using points: 47 46 45 44 43 RFO step: Lambda=-2.70245966D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.89492 0.52323 -0.71324 0.39273 -0.09765 Iteration 1 RMS(Cart)= 0.00763176 RMS(Int)= 0.00019350 Iteration 2 RMS(Cart)= 0.00003564 RMS(Int)= 0.00019086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52045 0.00057 0.00020 0.00022 0.00028 2.52073 R2 2.77492 0.00029 0.00006 0.00012 0.00011 2.77503 R3 2.06826 -0.00005 0.00014 -0.00011 0.00003 2.06828 R4 3.27474 0.00008 -0.00016 0.00058 0.00043 3.27517 R5 2.05978 0.00011 0.00013 -0.00014 -0.00007 2.05971 R6 5.54426 -0.00011 -0.01620 -0.01941 -0.03570 5.50856 R7 2.53056 -0.00029 -0.00005 0.00021 0.00015 2.53071 R8 2.68444 0.00001 -0.00006 -0.00003 -0.00008 2.68436 R9 5.77012 -0.00010 -0.01046 0.00227 -0.00819 5.76193 R10 2.07499 0.00004 0.00001 0.00002 -0.00001 2.07497 R11 2.03404 0.00005 -0.00006 0.00020 0.00014 2.03418 R12 5.38495 0.00036 -0.01230 -0.00759 -0.01960 5.36535 R13 2.03624 -0.00027 -0.00006 -0.00065 -0.00049 2.03575 R14 2.52107 -0.00027 0.00002 -0.00041 -0.00031 2.52075 R15 2.04163 0.00021 -0.00005 0.00027 0.00021 2.04184 R16 2.05198 -0.00037 -0.00028 -0.00052 -0.00055 2.05143 R17 7.33152 -0.00011 -0.02731 -0.01574 -0.04325 7.28827 R18 2.06672 0.00005 0.00000 0.00000 0.00000 2.06672 R19 1.91078 0.00000 -0.00004 -0.00007 -0.00011 1.91067 R20 1.91314 0.00003 -0.00008 0.00008 0.00001 1.91314 A1 2.14374 -0.00012 0.00076 -0.00054 0.00011 2.14385 A2 2.12838 0.00006 -0.00042 0.00028 -0.00008 2.12830 A3 2.01104 0.00006 -0.00034 0.00026 -0.00003 2.01101 A4 2.10219 0.00000 0.00001 -0.00056 -0.00051 2.10168 A5 2.20488 0.00003 -0.00001 0.00112 0.00105 2.20593 A6 1.64183 -0.00010 -0.00110 -0.00671 -0.00794 1.63389 A7 1.97608 -0.00003 0.00000 -0.00057 -0.00054 1.97554 A8 1.63732 -0.00003 0.00066 -0.00055 0.00014 1.63745 A9 1.42507 0.00011 0.00078 0.00658 0.00742 1.43248 A10 2.15676 -0.00016 0.00001 -0.00065 -0.00042 2.15634 A11 2.26852 -0.00002 -0.00334 0.00477 0.00140 2.26992 A12 2.13353 0.00005 -0.00026 0.00067 0.00025 2.13378 A13 1.02986 0.00000 0.00472 0.00087 0.00566 1.03552 A14 1.98858 0.00012 0.00021 0.00015 0.00031 1.98888 A15 1.32034 0.00011 -0.00181 -0.00341 -0.00522 1.31512 A16 2.17090 0.00003 -0.00009 0.00055 0.00030 2.17120 A17 1.23124 0.00007 0.00334 -0.00333 0.00044 1.23167 A18 2.14322 -0.00001 -0.00021 -0.00033 -0.00041 2.14281 A19 1.94808 0.00009 -0.00003 0.01231 0.01201 1.96010 A20 1.96900 -0.00001 0.00028 -0.00020 0.00012 1.96912 A21 1.55732 -0.00006 -0.00430 -0.00678 -0.01122 1.54610 A22 2.14899 0.00004 0.00046 -0.00004 0.00012 2.14911 A23 2.16293 -0.00008 -0.00075 -0.00056 -0.00044 2.16249 A24 2.19234 -0.00010 -0.00223 0.00106 -0.00146 2.19088 A25 1.97122 0.00004 0.00029 0.00061 0.00033 1.97155 A26 1.76309 0.00008 -0.00089 0.00154 0.00091 1.76401 A27 0.58329 -0.00003 0.00524 -0.00361 0.00140 0.58469 A28 2.16479 0.00007 0.00009 -0.00044 -0.00021 2.16457 A29 1.99484 0.00001 0.00002 0.00028 0.00022 1.99506 A30 2.12343 -0.00008 -0.00010 0.00016 -0.00001 2.12342 A31 2.01800 0.00000 0.00017 0.00011 0.00028 2.01828 A32 2.00672 0.00001 0.00022 0.00013 0.00035 2.00707 A33 1.94157 -0.00001 0.00016 0.00021 0.00037 1.94194 A34 1.71122 -0.00012 -0.00106 -0.00729 -0.00839 1.70283 A35 2.71318 0.00002 -0.00634 0.00497 -0.00150 2.71169 A36 1.41657 0.00007 0.00517 0.00510 0.01025 1.42682 A37 1.82650 -0.00010 0.00205 0.00407 0.00612 1.83263 D1 3.12369 -0.00005 0.00004 -0.00107 -0.00106 3.12262 D2 -0.00857 -0.00001 -0.00024 0.00046 0.00024 -0.00833 D3 1.43349 0.00005 -0.00007 0.00369 0.00360 1.43709 D4 -0.02507 -0.00004 0.00019 -0.00095 -0.00077 -0.02584 D5 3.12585 0.00000 -0.00009 0.00058 0.00054 3.12639 D6 -1.71527 0.00006 0.00008 0.00381 0.00390 -1.71138 D7 -0.67687 0.00002 0.00384 -0.00905 -0.00517 -0.68204 D8 2.48155 0.00001 0.00374 -0.00890 -0.00513 2.47642 D9 2.47145 0.00001 0.00370 -0.00917 -0.00545 2.46600 D10 -0.65332 0.00001 0.00360 -0.00902 -0.00541 -0.65872 D11 1.55647 -0.00006 -0.00026 -0.00207 -0.00240 1.55407 D12 -1.57636 -0.00003 -0.00052 -0.00063 -0.00117 -1.57754 D13 0.00457 -0.00001 0.00054 0.00166 0.00222 0.00679 D14 -2.21469 -0.00002 -0.00167 -0.00664 -0.00826 -2.22295 D15 1.95800 -0.00001 -0.00164 -0.00519 -0.00682 1.95118 D16 -0.01301 0.00002 -0.00160 -0.00475 -0.00634 -0.01935 D17 -0.09615 -0.00010 0.00034 -0.00420 -0.00392 -0.10007 D18 1.70848 0.00005 0.00235 0.00875 0.01104 1.71952 D19 3.03214 0.00002 -0.00072 -0.00240 -0.00303 3.02911 D20 -1.41422 0.00002 -0.00503 -0.00719 -0.01214 -1.42637 D21 0.39040 0.00017 -0.00301 0.00575 0.00282 0.39322 D22 1.71406 0.00015 -0.00609 -0.00540 -0.01125 1.70281 D23 -3.13199 -0.00018 0.00086 -0.00631 -0.00555 -3.13754 D24 -1.32736 -0.00003 0.00287 0.00664 0.00941 -1.31795 D25 -0.00370 -0.00005 -0.00020 -0.00451 -0.00466 -0.00836 D26 0.35779 -0.00003 0.00044 -0.00037 0.00000 0.35778 D27 2.65839 -0.00002 0.00110 0.00021 0.00123 2.65962 D28 2.45316 0.00000 -0.00201 0.00611 0.00423 2.45739 D29 -1.52942 0.00000 -0.00135 0.00669 0.00547 -1.52395 D30 -2.88164 0.00004 -0.00007 0.00162 0.00151 -2.88013 D31 -0.58104 0.00005 0.00059 0.00220 0.00274 -0.57829 D32 -2.11165 -0.00013 0.00143 -0.00352 -0.00229 -2.11394 D33 2.25573 0.00008 -0.00357 -0.00163 -0.00509 2.25064 D34 -0.01247 0.00002 -0.00145 -0.00451 -0.00598 -0.01846 D35 2.24773 0.00005 -0.00459 0.00550 0.00092 2.24865 D36 -0.79748 -0.00001 -0.00411 0.00363 -0.00053 -0.79802 D37 0.00474 -0.00001 0.00059 0.00174 0.00234 0.00708 D38 1.88066 0.00002 -0.00593 -0.00125 -0.00704 1.87362 D39 -2.30321 0.00005 -0.00524 -0.00367 -0.00869 -2.31189 D40 -0.30798 0.00003 -0.00697 -0.00478 -0.01149 -0.31947 D41 -1.11819 -0.00005 -0.00014 0.00899 0.00891 -1.10928 D42 2.01149 0.00006 -0.00109 0.01060 0.00971 2.02120 D43 0.03568 -0.00001 0.00093 0.00019 0.00156 0.03724 D44 -3.12718 -0.00001 -0.00001 -0.00024 -0.00028 -3.12746 D45 -0.00360 0.00000 0.00009 -0.00040 -0.00032 -0.00392 D46 0.00316 -0.00002 0.00032 0.00046 0.00061 0.00377 D47 3.12674 -0.00001 0.00043 0.00030 0.00057 3.12731 D48 -0.71117 0.00006 -0.00583 0.00492 -0.00070 -0.71186 D49 2.41241 0.00007 -0.00572 0.00476 -0.00074 2.41167 D50 -1.67498 0.00005 0.00597 0.00178 0.00777 -1.66721 D51 1.45638 0.00004 0.00628 0.00241 0.00859 1.46496 D52 0.15345 -0.00003 0.00335 0.00344 0.00612 0.15957 D53 1.56180 -0.00003 0.00153 -0.00591 -0.00461 1.55719 D54 -2.18162 0.00004 -0.00275 -0.00214 -0.00500 -2.18662 D55 -0.17077 0.00000 -0.00408 -0.00163 -0.00652 -0.17729 Item Value Threshold Converged? Maximum Force 0.000572 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.031615 0.001800 NO RMS Displacement 0.007636 0.001200 NO Predicted change in Energy=-4.544210D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.682037 -0.802457 -0.472894 2 6 0 0.623507 -0.961239 -0.695742 3 6 0 2.117744 0.623675 1.876265 4 6 0 2.021970 1.807699 2.494609 5 6 0 -0.812733 1.642627 -0.109283 6 6 0 -1.349663 0.503294 -0.548584 7 1 0 -1.334002 -1.645976 -0.225261 8 1 0 2.732604 2.609078 2.387308 9 1 0 -1.322275 2.594049 -0.160650 10 1 0 -2.350990 0.472205 -0.987301 11 7 0 3.112135 0.321970 0.907766 12 1 0 3.934794 0.909441 0.927733 13 1 0 3.361543 -0.656969 0.841333 14 17 0 1.352319 -2.528001 -0.562038 15 1 0 1.334454 -0.178234 -0.959276 16 1 0 0.171421 1.713190 0.343398 17 1 0 1.205365 2.058449 3.150958 18 1 0 1.369275 -0.168770 2.008524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333911 0.000000 3 C 3.923158 3.370448 0.000000 4 C 4.788595 4.449838 1.339192 0.000000 5 C 2.475425 3.030980 3.683526 3.852668 0.000000 6 C 1.468482 2.461689 4.232882 4.725506 1.333926 7 H 1.094488 2.126513 4.634897 5.530652 3.331678 8 H 5.610623 5.167267 2.140337 1.076439 4.442568 9 H 3.470396 4.088088 4.457031 4.341972 1.080497 10 H 2.162124 3.314725 5.309665 5.747176 2.122979 11 N 4.191216 3.226629 1.420503 2.431856 4.264166 12 H 5.119323 4.135183 2.069552 2.630754 4.914466 13 H 4.254279 3.154682 2.063532 3.256127 4.859670 14 Cl 2.669093 1.733144 4.057617 5.346945 4.720866 15 H 2.166208 1.089951 3.049081 4.043010 2.940822 16 H 2.779065 2.904612 2.706455 2.839220 1.085568 17 H 4.987922 4.924853 2.125054 1.077271 3.856786 18 H 3.281292 2.915002 1.098028 2.137456 3.539411 6 7 8 9 10 6 C 0.000000 7 H 2.173510 0.000000 8 H 5.451484 6.439587 0.000000 9 H 2.126616 4.240533 4.788983 0.000000 10 H 1.093662 2.470154 6.465071 2.498766 0.000000 11 N 4.696964 4.992463 2.750264 5.095865 5.784426 12 H 5.501813 5.968228 2.542516 5.626655 6.585560 13 H 5.047131 4.915678 3.667787 5.788889 6.103439 14 Cl 4.060744 2.847404 6.082220 5.792233 4.785037 15 H 2.799577 3.132682 4.574227 3.921934 3.742506 16 H 2.138498 3.724737 3.397034 1.805853 3.110203 17 H 4.757444 5.618718 1.794105 4.200307 5.682342 18 H 3.792505 3.805212 3.117463 4.425260 4.819356 11 12 13 14 15 11 N 0.000000 12 H 1.011082 0.000000 13 H 1.012393 1.670246 0.000000 14 Cl 3.657815 4.550230 3.083373 0.000000 15 H 2.626061 3.391991 2.753265 2.383174 0.000000 16 H 3.301788 3.892356 4.005305 4.494668 2.574314 17 H 3.418046 3.703071 4.166169 5.902834 4.681179 18 H 2.118975 2.985386 2.360043 3.489133 2.968019 16 17 18 16 H 0.000000 17 H 3.011749 0.000000 18 H 2.783752 2.508490 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 -1.478365 -1.103819 -0.312365 2 6 0 -1.207536 0.025704 0.343490 3 6 0 2.001943 0.702961 -0.431421 4 6 0 3.167809 0.044993 -0.467097 5 6 0 0.426268 -2.527026 0.376535 6 6 0 -0.852700 -2.389175 0.023553 7 1 0 -2.193286 -1.135393 -1.140493 8 1 0 3.957051 0.166512 0.254743 9 1 0 0.875269 -3.482014 0.608639 10 1 0 -1.522869 -3.249974 -0.053871 11 7 0 1.616256 1.559627 0.634035 12 1 0 2.370620 1.908912 1.209555 13 1 0 0.977058 2.301329 0.376659 14 17 0 -1.961827 1.514368 -0.124176 15 1 0 -0.521834 0.137293 1.183343 16 1 0 1.125954 -1.700492 0.452295 17 1 0 3.406114 -0.678356 -1.228996 18 1 0 1.218667 0.548711 -1.185313 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4913004 1.0926934 0.6694089 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 213.5547666232 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\1st optimise to minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000449 -0.000175 -0.002400 Ang= 0.28 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) = 0.471042690862E-01 A.U. after 11 cycles NFock= 10 Conv=0.69D-08 -V/T= 1.0017 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 -0.000310586 -0.000325008 0.000154435 2 6 0.000323601 0.000027391 0.000098724 3 6 -0.000302122 0.000140861 -0.000038911 4 6 0.000236365 -0.000098507 -0.000112196 5 6 0.000191641 0.000014317 0.000086415 6 6 0.000132042 0.000219582 0.000090363 7 1 0.000027558 0.000040376 -0.000024615 8 1 0.000042335 -0.000026287 0.000111277 9 1 -0.000071627 0.000137709 -0.000056797 10 1 -0.000049192 0.000011371 -0.000028941 11 7 0.000009245 0.000102634 0.000073966 12 1 0.000012214 0.000001587 -0.000001109 13 1 0.000010495 -0.000023928 -0.000006989 14 17 0.000023328 -0.000027830 0.000005729 15 1 0.000148422 0.000133789 -0.000094605 16 1 -0.000500982 -0.000091018 -0.000276186 17 1 0.000133792 -0.000130910 -0.000104983 18 1 -0.000056530 -0.000106129 0.000124424 ------------------------------------------------------------------- Cartesian Forces: Max 0.000500982 RMS 0.000147666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000342216 RMS 0.000081945 Search for a local minimum. Step number 48 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 46 47 48 DE= -5.70D-06 DEPred=-4.54D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 7.73D-02 DXNew= 3.6363D+00 2.3193D-01 Trust test= 1.25D+00 RLast= 7.73D-02 DXMaxT set to 2.16D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00033 0.00075 0.00169 0.00383 0.00536 Eigenvalues --- 0.00874 0.01159 0.01660 0.01998 0.02182 Eigenvalues --- 0.02188 0.02405 0.02761 0.02910 0.03116 Eigenvalues --- 0.03775 0.04266 0.05894 0.06402 0.07106 Eigenvalues --- 0.09471 0.09884 0.11324 0.12376 0.13358 Eigenvalues --- 0.15176 0.15604 0.15964 0.16133 0.16385 Eigenvalues --- 0.17201 0.19055 0.26808 0.28388 0.32699 Eigenvalues --- 0.33730 0.33816 0.35104 0.35439 0.36672 Eigenvalues --- 0.37071 0.44759 0.46772 0.47694 0.49175 Eigenvalues --- 0.62642 0.72653 0.77373 En-DIIS/RFO-DIIS IScMMF= 0 using points: 48 47 46 45 44 RFO step: Lambda=-1.82866383D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.09137 -0.92524 -0.83832 0.92957 -0.25737 Iteration 1 RMS(Cart)= 0.00858533 RMS(Int)= 0.00038256 Iteration 2 RMS(Cart)= 0.00004586 RMS(Int)= 0.00038098 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00038098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52073 0.00034 0.00016 0.00008 0.00050 2.52122 R2 2.77503 0.00025 0.00015 0.00047 0.00073 2.77576 R3 2.06828 -0.00005 -0.00030 -0.00015 -0.00045 2.06783 R4 3.27517 0.00004 0.00082 0.00003 0.00085 3.27601 R5 2.05971 0.00012 -0.00026 -0.00004 -0.00018 2.05953 R6 5.50856 -0.00009 0.00081 0.00202 0.00302 5.51157 R7 2.53071 -0.00032 0.00011 -0.00028 -0.00012 2.53059 R8 2.68436 -0.00004 0.00009 -0.00016 -0.00008 2.68428 R9 5.76193 -0.00006 0.01246 0.01043 0.02286 5.78479 R10 2.07497 0.00006 -0.00005 0.00014 0.00018 2.07515 R11 2.03418 0.00000 0.00024 -0.00033 -0.00009 2.03409 R12 5.36535 0.00030 0.00809 0.01288 0.02047 5.38582 R13 2.03575 -0.00015 -0.00054 0.00019 -0.00081 2.03494 R14 2.52075 -0.00007 -0.00039 0.00019 -0.00037 2.52039 R15 2.04184 0.00016 0.00041 0.00033 0.00073 2.04258 R16 2.05143 -0.00028 -0.00056 -0.00019 -0.00116 2.05026 R17 7.28827 -0.00004 0.01426 0.00821 0.02281 7.31108 R18 2.06672 0.00006 0.00004 0.00012 0.00016 2.06688 R19 1.91067 0.00001 -0.00005 -0.00004 -0.00008 1.91059 R20 1.91314 0.00003 0.00017 -0.00002 0.00015 1.91329 A1 2.14385 -0.00008 -0.00137 -0.00011 -0.00127 2.14258 A2 2.12830 0.00004 0.00070 0.00011 0.00070 2.12900 A3 2.01101 0.00004 0.00067 0.00000 0.00056 2.01158 A4 2.10168 -0.00001 -0.00062 0.00002 -0.00072 2.10096 A5 2.20593 0.00002 0.00126 0.00000 0.00144 2.20737 A6 1.63389 -0.00006 -0.00468 -0.00314 -0.00758 1.62631 A7 1.97554 -0.00002 -0.00065 -0.00002 -0.00074 1.97480 A8 1.63745 -0.00002 -0.00137 0.00003 -0.00140 1.63605 A9 1.43248 0.00008 0.00471 0.00322 0.00784 1.44032 A10 2.15634 -0.00012 -0.00075 0.00038 -0.00083 2.15551 A11 2.26992 -0.00001 0.00727 0.00074 0.00815 2.27807 A12 2.13378 0.00004 0.00081 -0.00055 0.00068 2.13446 A13 1.03552 0.00001 -0.00376 0.00001 -0.00386 1.03166 A14 1.98888 0.00009 0.00019 0.00014 0.00035 1.98923 A15 1.31512 0.00007 -0.00071 -0.00070 -0.00141 1.31370 A16 2.17120 0.00002 0.00068 0.00020 0.00123 2.17243 A17 1.23167 0.00007 -0.00566 -0.00166 -0.00816 1.22351 A18 2.14281 -0.00002 -0.00037 -0.00017 -0.00084 2.14197 A19 1.96010 0.00005 0.01091 0.00620 0.01763 1.97773 A20 1.96912 0.00000 -0.00026 -0.00004 -0.00037 1.96875 A21 1.54610 -0.00005 -0.00189 -0.00480 -0.00635 1.53975 A22 2.14911 0.00005 -0.00058 0.00016 0.00014 2.14924 A23 2.16249 -0.00010 0.00051 -0.00016 -0.00130 2.16118 A24 2.19088 -0.00011 0.00221 0.00136 0.00401 2.19489 A25 1.97155 0.00004 0.00007 0.00001 0.00117 1.97273 A26 1.76401 0.00007 0.00311 0.00090 0.00351 1.76751 A27 0.58469 -0.00002 -0.00840 -0.00365 -0.01151 0.57318 A28 2.16457 0.00005 -0.00018 0.00000 -0.00052 2.16405 A29 1.99506 -0.00001 0.00017 -0.00012 0.00021 1.99528 A30 2.12342 -0.00003 0.00001 0.00012 0.00031 2.12373 A31 2.01828 0.00000 -0.00008 0.00018 0.00010 2.01839 A32 2.00707 0.00001 -0.00006 0.00034 0.00028 2.00736 A33 1.94194 -0.00001 0.00004 0.00009 0.00014 1.94208 A34 1.70283 -0.00009 -0.00502 -0.00347 -0.00838 1.69445 A35 2.71169 0.00002 0.01015 0.00415 0.01456 2.72625 A36 1.42682 0.00005 -0.00044 0.00363 0.00319 1.43001 A37 1.83263 -0.00007 0.00099 0.00084 0.00180 1.83442 D1 3.12262 -0.00001 -0.00074 -0.00062 -0.00131 3.12131 D2 -0.00833 -0.00001 0.00136 -0.00046 0.00082 -0.00750 D3 1.43709 0.00005 0.00373 0.00123 0.00494 1.44203 D4 -0.02584 -0.00001 -0.00101 -0.00064 -0.00161 -0.02746 D5 3.12639 -0.00001 0.00109 -0.00048 0.00052 3.12691 D6 -1.71138 0.00004 0.00347 0.00121 0.00464 -1.70674 D7 -0.68204 0.00002 -0.01133 -0.00378 -0.01521 -0.69725 D8 2.47642 0.00002 -0.01159 -0.00351 -0.01515 2.46127 D9 2.46600 0.00002 -0.01109 -0.00377 -0.01493 2.45108 D10 -0.65872 0.00002 -0.01134 -0.00349 -0.01487 -0.67359 D11 1.55407 -0.00001 -0.00203 0.00133 -0.00054 1.55353 D12 -1.57754 -0.00002 -0.00005 0.00148 0.00146 -1.57607 D13 0.00679 0.00000 0.00054 0.00288 0.00336 0.01015 D14 -2.22295 -0.00003 -0.00323 -0.00859 -0.01192 -2.23487 D15 1.95118 -0.00002 -0.00188 -0.00825 -0.01019 1.94099 D16 -0.01935 -0.00001 -0.00138 -0.00827 -0.00973 -0.02908 D17 -0.10007 -0.00005 -0.00501 -0.00072 -0.00566 -0.10573 D18 1.71952 0.00004 0.00473 0.00583 0.01072 1.73024 D19 3.02911 0.00004 -0.00158 -0.00161 -0.00338 3.02572 D20 -1.42637 0.00002 -0.00200 -0.00135 -0.00352 -1.42989 D21 0.39322 0.00012 0.00775 0.00520 0.01286 0.40608 D22 1.70281 0.00011 0.00143 -0.00223 -0.00125 1.70157 D23 -3.13754 -0.00011 -0.00805 -0.00033 -0.00822 3.13742 D24 -1.31795 -0.00002 0.00170 0.00621 0.00816 -1.30979 D25 -0.00836 -0.00002 -0.00462 -0.00122 -0.00594 -0.01431 D26 0.35778 -0.00003 -0.00112 -0.00020 -0.00117 0.35662 D27 2.65962 -0.00003 -0.00118 0.00048 -0.00055 2.65908 D28 2.45739 0.00000 0.00720 0.00060 0.00754 2.46494 D29 -1.52395 0.00000 0.00713 0.00128 0.00816 -1.51579 D30 -2.88013 0.00003 0.00172 -0.00060 0.00123 -2.87891 D31 -0.57829 0.00003 0.00166 0.00009 0.00185 -0.57645 D32 -2.11394 -0.00011 -0.00416 -0.00669 -0.01045 -2.12438 D33 2.25064 0.00004 0.00317 -0.00698 -0.00399 2.24664 D34 -0.01846 0.00000 -0.00133 -0.00786 -0.00918 -0.02763 D35 2.24865 0.00004 0.00913 0.00339 0.01253 2.26118 D36 -0.79802 -0.00001 0.00643 0.00372 0.01027 -0.78775 D37 0.00708 0.00000 0.00055 0.00302 0.00353 0.01061 D38 1.87362 0.00001 0.00546 -0.00650 -0.00112 1.87250 D39 -2.31189 0.00004 0.00321 -0.00778 -0.00503 -2.31693 D40 -0.31947 0.00002 0.00405 -0.00895 -0.00550 -0.32498 D41 -1.10928 -0.00006 0.00783 0.00604 0.01363 -1.09565 D42 2.02120 0.00002 0.01092 0.00524 0.01568 2.03688 D43 0.03724 -0.00001 -0.00040 0.00061 -0.00074 0.03650 D44 -3.12746 0.00000 -0.00112 -0.00004 -0.00109 -3.12855 D45 -0.00392 0.00000 -0.00085 -0.00034 -0.00115 -0.00508 D46 0.00377 -0.00001 -0.00050 0.00032 0.00015 0.00393 D47 3.12731 -0.00001 -0.00023 0.00002 0.00009 3.12740 D48 -0.71186 0.00006 0.00988 0.00464 0.01412 -0.69774 D49 2.41167 0.00006 0.01015 0.00434 0.01405 2.42572 D50 -1.66721 0.00005 -0.00435 0.00343 -0.00096 -1.66817 D51 1.46496 0.00004 -0.00379 0.00375 0.00016 1.46513 D52 0.15957 -0.00002 -0.00147 0.00506 0.00497 0.16454 D53 1.55719 -0.00003 -0.00625 -0.00829 -0.01411 1.54308 D54 -2.18662 0.00003 0.00180 -0.00471 -0.00270 -2.18932 D55 -0.17729 0.00001 0.00235 -0.00433 -0.00031 -0.17760 Item Value Threshold Converged? Maximum Force 0.000342 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.035683 0.001800 NO RMS Displacement 0.008583 0.001200 NO Predicted change in Energy=-3.623286D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.679894 -0.803701 -0.472038 2 6 0 0.625234 -0.960160 -0.700464 3 6 0 2.115200 0.628071 1.876183 4 6 0 2.031020 1.809979 2.500103 5 6 0 -0.819475 1.640725 -0.108440 6 6 0 -1.350233 0.500775 -0.553021 7 1 0 -1.328678 -1.646900 -0.216162 8 1 0 2.751486 2.603598 2.401529 9 1 0 -1.330128 2.591729 -0.164445 10 1 0 -2.347740 0.467631 -1.000416 11 7 0 3.107278 0.322188 0.906686 12 1 0 3.934929 0.902426 0.929437 13 1 0 3.348129 -0.658629 0.835372 14 17 0 1.358703 -2.524505 -0.558375 15 1 0 1.333812 -0.177794 -0.971770 16 1 0 0.160270 1.711547 0.352220 17 1 0 1.215135 2.065950 3.154628 18 1 0 1.360386 -0.158898 2.005838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334173 0.000000 3 C 3.921309 3.373661 0.000000 4 C 4.797291 4.460217 1.339130 0.000000 5 C 2.475259 3.033526 3.684632 3.867617 0.000000 6 C 1.468867 2.461411 4.233965 4.740090 1.333732 7 H 1.094247 2.126954 4.627494 5.533144 3.328569 8 H 5.625073 5.181090 2.140924 1.076392 4.469769 9 H 3.470787 4.089826 4.459865 4.359847 1.080885 10 H 2.162678 3.311666 5.312099 5.764467 2.123056 11 N 4.184636 3.223026 1.420461 2.431220 4.264787 12 H 5.115818 4.132782 2.069544 2.629737 4.922055 13 H 4.237374 3.140680 2.063734 3.255784 4.852497 14 Cl 2.669176 1.733592 4.054392 5.347341 4.721869 15 H 2.167142 1.089856 3.061180 4.060941 2.947710 16 H 2.777004 2.909013 2.705205 2.850052 1.084953 17 H 4.997873 4.936301 2.124155 1.076843 3.868858 18 H 3.273895 2.916598 1.098123 2.137878 3.529959 6 7 8 9 10 6 C 0.000000 7 H 2.174040 0.000000 8 H 5.474973 6.447231 0.000000 9 H 2.126848 4.238945 4.821197 0.000000 10 H 1.093747 2.474830 6.491356 2.499235 0.000000 11 N 4.693830 4.981546 2.750632 5.097912 5.780607 12 H 5.503811 5.959616 2.541964 5.636590 6.586752 13 H 5.034527 4.894377 3.667555 5.783645 6.089458 14 Cl 4.060873 2.847686 6.082625 5.793172 4.783931 15 H 2.799983 3.133379 4.596204 3.926654 3.737809 16 H 2.137065 3.717418 3.421962 1.806364 3.109191 17 H 4.772582 5.623030 1.793488 4.215573 5.702026 18 H 3.785549 3.792427 3.118191 4.417572 4.814593 11 12 13 14 15 11 N 0.000000 12 H 1.011038 0.000000 13 H 1.012471 1.670352 0.000000 14 Cl 3.647956 4.538103 3.062979 0.000000 15 H 2.631304 3.398128 2.748533 2.382974 0.000000 16 H 3.304937 3.903320 4.001702 4.495505 2.588389 17 H 3.416746 3.701695 4.165566 5.905868 4.698471 18 H 2.119248 2.985518 2.360264 3.488738 2.977786 16 17 18 16 H 0.000000 17 H 3.015266 0.000000 18 H 2.770072 2.508140 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 -1.482732 -1.096947 -0.314746 2 6 0 -1.210638 0.029307 0.346717 3 6 0 2.005247 0.691249 -0.428851 4 6 0 3.175295 0.040839 -0.463838 5 6 0 0.412478 -2.533334 0.372188 6 6 0 -0.866716 -2.386551 0.024397 7 1 0 -2.190594 -1.122666 -1.148801 8 1 0 3.967597 0.173263 0.252640 9 1 0 0.854653 -3.491072 0.607840 10 1 0 -1.544626 -3.241978 -0.046065 11 7 0 1.616777 1.549482 0.634274 12 1 0 2.370116 1.904766 1.207382 13 1 0 0.972745 2.286710 0.375787 14 17 0 -1.951091 1.523992 -0.125496 15 1 0 -0.531376 0.136041 1.192292 16 1 0 1.117875 -1.711834 0.440572 17 1 0 3.414972 -0.685848 -1.221514 18 1 0 1.222148 0.530997 -1.181813 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4899631 1.0931549 0.6692303 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 213.5429509243 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\1st optimise to minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000254 0.000490 0.002108 Ang= -0.25 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) = 0.470954303773E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 1.0017 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 0.000150335 -0.000036830 -0.000022303 2 6 -0.000010531 -0.000138012 0.000336097 3 6 -0.000071903 0.000050479 -0.000071911 4 6 0.000251837 -0.000156089 0.000042720 5 6 0.000012712 0.000183652 -0.000048166 6 6 -0.000034631 -0.000097107 0.000000397 7 1 -0.000015849 0.000007874 -0.000010963 8 1 -0.000017173 -0.000011301 -0.000092243 9 1 0.000024242 -0.000034366 0.000005110 10 1 -0.000000587 -0.000033128 -0.000012585 11 7 -0.000006535 -0.000030038 0.000070984 12 1 0.000026534 0.000011722 -0.000001458 13 1 0.000010886 -0.000005772 0.000002365 14 17 -0.000030808 0.000056042 -0.000043704 15 1 0.000040728 0.000185061 -0.000104595 16 1 -0.000212664 0.000060859 -0.000133072 17 1 -0.000018573 -0.000043508 0.000104968 18 1 -0.000098020 0.000030461 -0.000021642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336097 RMS 0.000093200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000179450 RMS 0.000045071 Search for a local minimum. Step number 49 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 46 47 48 49 DE= -8.84D-06 DEPred=-3.62D-06 R= 2.44D+00 TightC=F SS= 1.41D+00 RLast= 7.82D-02 DXNew= 3.6363D+00 2.3469D-01 Trust test= 2.44D+00 RLast= 7.82D-02 DXMaxT set to 2.16D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00031 0.00062 0.00148 0.00382 0.00552 Eigenvalues --- 0.00951 0.01292 0.01510 0.01997 0.02164 Eigenvalues --- 0.02183 0.02394 0.02700 0.02942 0.02983 Eigenvalues --- 0.03592 0.04550 0.05303 0.06248 0.06807 Eigenvalues --- 0.09440 0.09953 0.11377 0.12005 0.13200 Eigenvalues --- 0.15246 0.15575 0.15998 0.16134 0.16398 Eigenvalues --- 0.17202 0.19204 0.26521 0.28314 0.32358 Eigenvalues --- 0.33734 0.33909 0.35182 0.35420 0.36690 Eigenvalues --- 0.37272 0.44684 0.46660 0.47696 0.48977 Eigenvalues --- 0.63766 0.70988 0.77968 En-DIIS/RFO-DIIS IScMMF= 0 using points: 49 48 47 46 45 RFO step: Lambda=-8.86734166D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.77863 -0.95382 0.39737 -0.17540 -0.04678 Iteration 1 RMS(Cart)= 0.01193808 RMS(Int)= 0.00013873 Iteration 2 RMS(Cart)= 0.00010411 RMS(Int)= 0.00011557 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52122 -0.00010 0.00002 0.00007 0.00004 2.52126 R2 2.77576 0.00004 0.00019 0.00013 0.00030 2.77606 R3 2.06783 0.00000 -0.00024 -0.00012 -0.00036 2.06747 R4 3.27601 -0.00007 0.00095 -0.00017 0.00079 3.27680 R5 2.05953 0.00012 -0.00052 0.00019 -0.00035 2.05917 R6 5.51157 -0.00010 -0.01341 -0.00674 -0.02018 5.49139 R7 2.53059 -0.00018 0.00000 -0.00019 -0.00020 2.53039 R8 2.68428 -0.00002 -0.00035 0.00000 -0.00035 2.68394 R9 5.78479 -0.00006 0.00381 -0.00017 0.00362 5.78842 R10 2.07515 0.00000 0.00029 -0.00007 0.00021 2.07536 R11 2.03409 -0.00001 -0.00006 -0.00007 -0.00013 2.03395 R12 5.38582 0.00017 0.00509 0.00594 0.01113 5.39695 R13 2.03494 0.00008 -0.00031 0.00012 -0.00004 2.03490 R14 2.52039 0.00011 -0.00008 -0.00003 -0.00008 2.52031 R15 2.04258 -0.00004 0.00055 0.00014 0.00069 2.04327 R16 2.05026 -0.00009 -0.00021 -0.00066 -0.00081 2.04946 R17 7.31108 0.00005 -0.01310 0.00235 -0.01082 7.30026 R18 2.06688 0.00001 0.00014 0.00007 0.00021 2.06709 R19 1.91059 0.00003 -0.00012 -0.00012 -0.00024 1.91035 R20 1.91329 0.00001 0.00010 -0.00007 0.00003 1.91332 A1 2.14258 0.00005 -0.00049 -0.00018 -0.00073 2.14185 A2 2.12900 -0.00001 0.00019 0.00015 0.00037 2.12937 A3 2.01158 -0.00004 0.00030 0.00003 0.00036 2.01194 A4 2.10096 0.00000 -0.00091 0.00007 -0.00083 2.10012 A5 2.20737 -0.00001 0.00164 -0.00032 0.00129 2.20865 A6 1.62631 0.00001 -0.00668 -0.00444 -0.01117 1.61514 A7 1.97480 0.00001 -0.00074 0.00025 -0.00048 1.97432 A8 1.63605 0.00001 -0.00058 0.00176 0.00121 1.63726 A9 1.44032 0.00005 0.00613 0.00310 0.00922 1.44954 A10 2.15551 -0.00001 -0.00009 -0.00014 -0.00015 2.15536 A11 2.27807 -0.00001 0.00042 -0.00019 0.00013 2.27820 A12 2.13446 -0.00003 -0.00016 -0.00010 -0.00029 2.13417 A13 1.03166 0.00001 0.00298 0.00022 0.00325 1.03491 A14 1.98923 0.00004 0.00037 0.00023 0.00055 1.98978 A15 1.31370 0.00004 -0.00191 0.00007 -0.00188 1.31183 A16 2.17243 -0.00003 0.00097 -0.00013 0.00069 2.17312 A17 1.22351 0.00004 -0.00046 -0.00068 -0.00095 1.22256 A18 2.14197 -0.00002 -0.00018 -0.00026 -0.00050 2.14146 A19 1.97773 -0.00002 0.01338 0.00460 0.01783 1.99556 A20 1.96875 0.00005 -0.00077 0.00038 -0.00017 1.96858 A21 1.53975 -0.00003 -0.01051 -0.00339 -0.01393 1.52581 A22 2.14924 0.00007 -0.00061 -0.00010 -0.00084 2.14841 A23 2.16118 -0.00010 0.00093 0.00054 0.00188 2.16307 A24 2.19489 -0.00010 -0.00025 -0.00026 -0.00061 2.19428 A25 1.97273 0.00003 -0.00031 -0.00044 -0.00104 1.97168 A26 1.76751 0.00003 0.00202 0.00151 0.00366 1.77118 A27 0.57318 0.00001 -0.00169 -0.00259 -0.00452 0.56866 A28 2.16405 -0.00002 0.00021 0.00058 0.00080 2.16485 A29 1.99528 -0.00003 0.00001 -0.00035 -0.00034 1.99493 A30 2.12373 0.00004 -0.00023 -0.00023 -0.00046 2.12327 A31 2.01839 0.00000 0.00028 0.00015 0.00043 2.01882 A32 2.00736 0.00000 0.00043 0.00027 0.00069 2.00805 A33 1.94208 -0.00001 0.00034 0.00022 0.00056 1.94263 A34 1.69445 -0.00007 -0.00654 -0.00340 -0.01002 1.68443 A35 2.72625 0.00001 0.00145 0.00249 0.00361 2.72986 A36 1.43001 0.00001 0.00923 0.00224 0.01137 1.44138 A37 1.83442 -0.00002 0.00221 0.00003 0.00213 1.83655 D1 3.12131 0.00005 -0.00135 0.00057 -0.00081 3.12051 D2 -0.00750 -0.00002 0.00077 0.00055 0.00134 -0.00616 D3 1.44203 0.00004 0.00344 0.00115 0.00451 1.44655 D4 -0.02746 0.00003 -0.00155 0.00008 -0.00148 -0.02894 D5 3.12691 -0.00004 0.00058 0.00007 0.00067 3.12758 D6 -1.70674 0.00002 0.00324 0.00066 0.00384 -1.70290 D7 -0.69725 0.00001 -0.00427 -0.00168 -0.00596 -0.70321 D8 2.46127 0.00000 -0.00382 -0.00200 -0.00582 2.45545 D9 2.45108 0.00002 -0.00408 -0.00122 -0.00533 2.44575 D10 -0.67359 0.00002 -0.00364 -0.00154 -0.00519 -0.67878 D11 1.55353 0.00006 -0.00045 0.00026 -0.00021 1.55332 D12 -1.57607 -0.00001 0.00155 0.00025 0.00181 -1.57427 D13 0.01015 0.00001 0.00364 0.00346 0.00711 0.01726 D14 -2.23487 -0.00003 -0.01283 -0.01007 -0.02286 -2.25772 D15 1.94099 -0.00003 -0.01110 -0.00984 -0.02095 1.92004 D16 -0.02908 -0.00004 -0.01049 -0.00994 -0.02050 -0.04958 D17 -0.10573 0.00004 -0.00577 0.00081 -0.00496 -0.11069 D18 1.73024 0.00004 0.01021 0.00606 0.01621 1.74645 D19 3.02572 0.00004 -0.00385 0.00123 -0.00257 3.02315 D20 -1.42989 0.00004 -0.01019 0.00069 -0.00946 -1.43935 D21 0.40608 0.00004 0.00579 0.00594 0.01172 0.41779 D22 1.70157 0.00004 -0.00827 0.00111 -0.00707 1.69449 D23 3.13742 0.00001 -0.00724 0.00082 -0.00643 3.13100 D24 -1.30979 0.00001 0.00875 0.00607 0.01475 -1.29504 D25 -0.01431 0.00001 -0.00532 0.00124 -0.00404 -0.01834 D26 0.35662 -0.00001 0.00084 -0.00016 0.00065 0.35727 D27 2.65908 -0.00001 0.00212 0.00061 0.00270 2.66178 D28 2.46494 -0.00001 0.00243 -0.00026 0.00221 2.46715 D29 -1.51579 -0.00002 0.00371 0.00051 0.00426 -1.51153 D30 -2.87891 0.00002 0.00217 -0.00019 0.00197 -2.87694 D31 -0.57645 0.00002 0.00345 0.00059 0.00402 -0.57243 D32 -2.12438 -0.00004 -0.00800 -0.00930 -0.01734 -2.14172 D33 2.24664 -0.00004 -0.01010 -0.00932 -0.01936 2.22728 D34 -0.02763 -0.00004 -0.00997 -0.00941 -0.01927 -0.04691 D35 2.26118 0.00002 0.00304 0.00343 0.00648 2.26766 D36 -0.78775 0.00000 0.00173 0.00346 0.00517 -0.78258 D37 0.01061 0.00002 0.00380 0.00363 0.00749 0.01811 D38 1.87250 -0.00001 -0.01926 -0.01370 -0.03291 1.83959 D39 -2.31693 -0.00003 -0.02089 -0.01482 -0.03536 -2.35229 D40 -0.32498 0.00001 -0.02419 -0.01522 -0.03928 -0.36426 D41 -1.09565 -0.00004 0.01026 0.00462 0.01504 -1.08061 D42 2.03688 -0.00004 0.01199 0.00499 0.01718 2.05406 D43 0.03650 0.00000 0.00226 0.00141 0.00388 0.04037 D44 -3.12855 0.00001 -0.00029 -0.00026 -0.00056 -3.12911 D45 -0.00508 0.00002 -0.00077 0.00008 -0.00071 -0.00579 D46 0.00393 -0.00001 0.00058 -0.00069 -0.00028 0.00365 D47 3.12740 -0.00001 0.00010 -0.00035 -0.00042 3.12697 D48 -0.69774 0.00003 0.00227 0.00241 0.00486 -0.69288 D49 2.42572 0.00003 0.00180 0.00275 0.00472 2.43044 D50 -1.66817 0.00004 0.01565 0.01008 0.02586 -1.64231 D51 1.46513 0.00002 0.01644 0.00969 0.02612 1.49124 D52 0.16454 0.00000 0.01289 0.00810 0.02075 0.18528 D53 1.54308 -0.00004 -0.01063 -0.00775 -0.01860 1.52448 D54 -2.18932 0.00000 -0.00921 -0.00591 -0.01522 -2.20454 D55 -0.17760 0.00001 -0.01255 -0.00788 -0.02088 -0.19848 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.041656 0.001800 NO RMS Displacement 0.011974 0.001200 NO Predicted change in Energy=-5.409137D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.673227 -0.802736 -0.468694 2 6 0 0.631396 -0.951388 -0.705207 3 6 0 2.110104 0.629653 1.871727 4 6 0 2.035913 1.811868 2.496104 5 6 0 -0.828474 1.641659 -0.106954 6 6 0 -1.351795 0.497651 -0.549794 7 1 0 -1.315079 -1.649022 -0.206418 8 1 0 2.769477 2.594649 2.408891 9 1 0 -1.346420 2.589051 -0.164261 10 1 0 -2.349726 0.457625 -0.995957 11 7 0 3.106825 0.311804 0.911149 12 1 0 3.942109 0.880382 0.942243 13 1 0 3.334107 -0.672176 0.838654 14 17 0 1.375206 -2.511138 -0.561278 15 1 0 1.334158 -0.166175 -0.982591 16 1 0 0.150480 1.721659 0.352879 17 1 0 1.216175 2.078412 3.141498 18 1 0 1.344205 -0.147749 1.994874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334196 0.000000 3 C 3.908483 3.365540 0.000000 4 C 4.792246 4.456080 1.339024 0.000000 5 C 2.475888 3.035296 3.684369 3.874222 0.000000 6 C 1.469026 2.461080 4.226812 4.741438 1.333690 7 H 1.094058 2.127028 4.609005 5.523635 3.327952 8 H 5.628049 5.181060 2.141151 1.076321 4.492540 9 H 3.471323 4.091343 4.464532 4.372841 1.081251 10 H 2.162675 3.310127 5.305025 5.767348 2.122845 11 N 4.175520 3.214967 1.420278 2.430870 4.276871 12 H 5.111258 4.126778 2.069552 2.629778 4.943563 13 H 4.217218 3.125078 2.064021 3.256213 4.855418 14 Cl 2.668949 1.734009 4.040317 5.335963 4.723170 15 H 2.167694 1.089668 3.063097 4.062812 2.951606 16 H 2.779576 2.914791 2.709152 2.855943 1.084526 17 H 4.990424 4.931409 2.123753 1.076823 3.863131 18 H 3.250878 2.905920 1.098235 2.137707 3.512862 6 7 8 9 10 6 C 0.000000 7 H 2.174273 0.000000 8 H 5.489636 6.444547 0.000000 9 H 2.126645 4.238399 4.854044 0.000000 10 H 1.093859 2.476253 6.508924 2.498263 0.000000 11 N 4.695550 4.964578 2.751076 5.116029 5.782064 12 H 5.513445 5.946035 2.542604 5.666784 6.597160 13 H 5.025332 4.864292 3.668324 5.792130 6.078503 14 Cl 4.060724 2.847245 6.069181 5.794549 4.783055 15 H 2.800415 3.133647 4.602656 3.930195 3.736349 16 H 2.137720 3.717818 3.442157 1.805689 3.109368 17 H 4.766436 5.613337 1.793310 4.213750 5.697467 18 H 3.763017 3.764479 3.118262 4.403567 4.791313 11 12 13 14 15 11 N 0.000000 12 H 1.010914 0.000000 13 H 1.012487 1.670579 0.000000 14 Cl 3.624300 4.511316 3.029667 0.000000 15 H 2.637625 3.406123 2.751866 2.382865 0.000000 16 H 3.322550 3.928301 4.012718 4.500246 2.597786 17 H 3.416126 3.701717 4.165868 5.899136 4.696829 18 H 2.119547 2.985664 2.360419 3.481448 2.977539 16 17 18 16 H 0.000000 17 H 3.006555 0.000000 18 H 2.759677 2.507375 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 -1.481806 -1.091369 -0.318339 2 6 0 -1.208815 0.030456 0.350287 3 6 0 2.000774 0.679529 -0.426953 4 6 0 3.174217 0.035073 -0.453242 5 6 0 0.401864 -2.542139 0.372368 6 6 0 -0.875111 -2.385543 0.020885 7 1 0 -2.183313 -1.109989 -1.157687 8 1 0 3.969051 0.186355 0.256562 9 1 0 0.835574 -3.504088 0.608278 10 1 0 -1.558650 -3.236331 -0.053018 11 7 0 1.609650 1.553022 0.622437 12 1 0 2.361763 1.922436 1.187950 13 1 0 0.959248 2.281146 0.354217 14 17 0 -1.937057 1.531216 -0.123182 15 1 0 -0.535338 0.131261 1.200961 16 1 0 1.114223 -1.727562 0.444508 17 1 0 3.415204 -0.704364 -1.198028 18 1 0 1.217912 0.503271 -1.176741 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4866190 1.1002529 0.6705066 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 213.6271451527 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\1st optimise to minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000317 0.000412 0.001458 Ang= 0.18 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) = 0.470879647314E-01 A.U. after 12 cycles NFock= 11 Conv=0.68D-08 -V/T= 1.0017 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 0.000302779 0.000236456 -0.000117770 2 6 -0.000050554 -0.000348666 0.000501291 3 6 0.000000360 -0.000109136 -0.000102864 4 6 0.000238440 -0.000073705 0.000298222 5 6 -0.000210618 0.000358105 -0.000138870 6 6 -0.000065541 -0.000185694 0.000016428 7 1 -0.000066605 -0.000031302 0.000013874 8 1 -0.000068543 0.000035466 -0.000243641 9 1 0.000068270 -0.000143248 0.000023841 10 1 0.000029912 -0.000045404 -0.000013382 11 7 -0.000030250 -0.000071951 0.000084089 12 1 0.000055140 0.000030562 0.000000461 13 1 0.000014339 -0.000001622 0.000016883 14 17 -0.000065511 0.000099529 -0.000092600 15 1 0.000017523 0.000247296 -0.000146706 16 1 -0.000050592 -0.000066863 -0.000098211 17 1 -0.000010605 -0.000023499 0.000155662 18 1 -0.000107943 0.000093678 -0.000156708 ------------------------------------------------------------------- Cartesian Forces: Max 0.000501291 RMS 0.000152223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000178606 RMS 0.000058863 Search for a local minimum. Step number 50 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 46 47 48 49 50 DE= -7.47D-06 DEPred=-5.41D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 3.6363D+00 3.3701D-01 Trust test= 1.38D+00 RLast= 1.12D-01 DXMaxT set to 2.16D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00033 0.00043 0.00128 0.00381 0.00552 Eigenvalues --- 0.00968 0.01253 0.01604 0.01988 0.02164 Eigenvalues --- 0.02181 0.02395 0.02676 0.02925 0.03066 Eigenvalues --- 0.03568 0.04602 0.05121 0.06190 0.07043 Eigenvalues --- 0.09459 0.10110 0.11355 0.11957 0.13248 Eigenvalues --- 0.15264 0.15543 0.16019 0.16136 0.16405 Eigenvalues --- 0.17200 0.19950 0.27198 0.28295 0.32309 Eigenvalues --- 0.33737 0.34037 0.35213 0.35605 0.36737 Eigenvalues --- 0.38079 0.44704 0.47098 0.47856 0.49070 Eigenvalues --- 0.63732 0.72122 0.77959 En-DIIS/RFO-DIIS IScMMF= 0 using points: 50 49 48 47 46 RFO step: Lambda=-1.12000890D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.51679 -1.71755 -0.70095 0.60001 0.30170 Iteration 1 RMS(Cart)= 0.01561497 RMS(Int)= 0.00027738 Iteration 2 RMS(Cart)= 0.00015278 RMS(Int)= 0.00021741 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00021741 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52126 -0.00018 0.00012 -0.00017 0.00004 2.52130 R2 2.77606 -0.00007 0.00067 -0.00032 0.00041 2.77646 R3 2.06747 0.00007 -0.00059 0.00035 -0.00023 2.06724 R4 3.27680 -0.00013 0.00010 0.00004 0.00014 3.27695 R5 2.05917 0.00017 0.00009 0.00019 0.00029 2.05947 R6 5.49139 -0.00013 0.02311 -0.00111 0.02210 5.51350 R7 2.53039 -0.00002 -0.00056 0.00042 -0.00013 2.53026 R8 2.68394 -0.00003 -0.00007 -0.00002 -0.00009 2.68385 R9 5.78842 -0.00005 0.02606 0.00389 0.02992 5.81833 R10 2.07536 -0.00005 0.00011 -0.00013 0.00003 2.07540 R11 2.03395 0.00000 -0.00036 0.00027 -0.00010 2.03386 R12 5.39695 0.00014 0.04441 0.00993 0.05436 5.45131 R13 2.03490 0.00009 0.00025 -0.00018 -0.00016 2.03474 R14 2.52031 0.00008 0.00004 -0.00020 -0.00020 2.52011 R15 2.04327 -0.00016 0.00066 -0.00032 0.00035 2.04361 R16 2.04946 0.00004 -0.00125 0.00038 -0.00084 2.04862 R17 7.30026 0.00011 0.05901 0.00665 0.06559 7.36585 R18 2.06709 -0.00002 0.00027 -0.00009 0.00017 2.06727 R19 1.91035 0.00006 -0.00015 0.00012 -0.00003 1.91032 R20 1.91332 0.00000 0.00001 0.00009 0.00010 1.91342 A1 2.14185 0.00016 -0.00146 0.00084 -0.00053 2.14132 A2 2.12937 -0.00005 0.00089 -0.00029 0.00056 2.12993 A3 2.01194 -0.00012 0.00057 -0.00055 -0.00003 2.01191 A4 2.10012 0.00003 -0.00006 -0.00025 -0.00031 2.09981 A5 2.20865 -0.00007 -0.00023 0.00031 0.00011 2.20877 A6 1.61514 0.00001 -0.00644 -0.00221 -0.00851 1.60663 A7 1.97432 0.00004 0.00028 -0.00005 0.00021 1.97453 A8 1.63726 0.00004 0.00160 0.00114 0.00273 1.64000 A9 1.44954 0.00004 0.00488 0.00243 0.00722 1.45676 A10 2.15536 0.00001 -0.00026 -0.00013 -0.00044 2.15492 A11 2.27820 -0.00003 0.00428 0.00029 0.00459 2.28278 A12 2.13417 -0.00005 0.00001 -0.00003 -0.00001 2.13416 A13 1.03491 0.00003 -0.00710 0.00027 -0.00683 1.02808 A14 1.98978 0.00004 0.00027 0.00022 0.00053 1.99032 A15 1.31183 0.00003 0.00334 0.00011 0.00344 1.31527 A16 2.17312 -0.00006 0.00040 -0.00033 0.00032 2.17344 A17 1.22256 0.00004 -0.00739 -0.00122 -0.00923 1.21334 A18 2.14146 -0.00001 -0.00075 0.00038 -0.00024 2.14122 A19 1.99556 -0.00007 0.01127 0.00382 0.01539 2.01096 A20 1.96858 0.00007 0.00036 -0.00005 -0.00008 1.96850 A21 1.52581 -0.00002 -0.00168 -0.00320 -0.00458 1.52123 A22 2.14841 0.00007 -0.00043 0.00005 -0.00022 2.14818 A23 2.16307 -0.00011 0.00101 -0.00071 -0.00036 2.16271 A24 2.19428 -0.00010 0.00397 0.00061 0.00448 2.19876 A25 1.97168 0.00004 -0.00059 0.00066 0.00059 1.97227 A26 1.77118 0.00002 0.00449 0.00116 0.00539 1.77657 A27 0.56866 0.00002 -0.01462 -0.00226 -0.01650 0.55216 A28 2.16485 -0.00003 0.00072 -0.00024 0.00028 2.16513 A29 1.99493 -0.00004 -0.00060 0.00008 -0.00042 1.99452 A30 2.12327 0.00006 -0.00011 0.00016 0.00015 2.12342 A31 2.01882 0.00001 0.00011 -0.00015 -0.00004 2.01878 A32 2.00805 -0.00001 0.00038 -0.00010 0.00028 2.00833 A33 1.94263 -0.00001 0.00013 -0.00010 0.00004 1.94267 A34 1.68443 -0.00008 -0.00505 -0.00268 -0.00770 1.67672 A35 2.72986 -0.00002 0.01606 0.00219 0.01836 2.74822 A36 1.44138 0.00002 -0.00201 0.00258 0.00053 1.44191 A37 1.83655 0.00001 -0.00389 -0.00005 -0.00400 1.83256 D1 3.12051 0.00009 0.00060 0.00119 0.00174 3.12224 D2 -0.00616 -0.00002 0.00123 -0.00018 0.00095 -0.00521 D3 1.44655 0.00004 0.00248 0.00120 0.00363 1.45017 D4 -0.02894 0.00007 -0.00067 0.00127 0.00059 -0.02835 D5 3.12758 -0.00005 -0.00004 -0.00009 -0.00020 3.12738 D6 -1.70290 0.00001 0.00121 0.00128 0.00248 -1.70042 D7 -0.70321 0.00000 -0.00995 -0.00195 -0.01195 -0.71516 D8 2.45545 -0.00001 -0.01025 -0.00231 -0.01256 2.44289 D9 2.44575 0.00003 -0.00876 -0.00203 -0.01087 2.43487 D10 -0.67878 0.00002 -0.00906 -0.00239 -0.01148 -0.69027 D11 1.55332 0.00007 0.00233 0.00092 0.00321 1.55653 D12 -1.57427 -0.00004 0.00292 -0.00036 0.00248 -1.57178 D13 0.01726 0.00002 0.00668 0.00192 0.00851 0.02577 D14 -2.25772 0.00002 -0.01956 -0.00607 -0.02569 -2.28342 D15 1.92004 -0.00002 -0.01908 -0.00569 -0.02474 1.89529 D16 -0.04958 -0.00006 -0.01935 -0.00558 -0.02485 -0.07443 D17 -0.11069 0.00010 -0.00004 0.00086 0.00083 -0.10986 D18 1.74645 0.00004 0.00914 0.00486 0.01405 1.76051 D19 3.02315 0.00005 0.00155 -0.00053 0.00087 3.02402 D20 -1.43935 0.00007 0.00812 0.00045 0.00857 -1.43078 D21 0.41779 0.00001 0.01730 0.00445 0.02179 0.43958 D22 1.69449 0.00001 0.00970 -0.00095 0.00860 1.70310 D23 3.13100 0.00009 -0.00035 0.00008 -0.00018 3.13082 D24 -1.29504 0.00004 0.00883 0.00407 0.01304 -1.28200 D25 -0.01834 0.00004 0.00124 -0.00132 -0.00014 -0.01848 D26 0.35727 0.00001 -0.00090 -0.00038 -0.00123 0.35605 D27 2.66178 0.00000 -0.00016 -0.00079 -0.00090 2.66088 D28 2.46715 -0.00002 0.00165 0.00013 0.00176 2.46891 D29 -1.51153 -0.00003 0.00239 -0.00028 0.00209 -1.50944 D30 -2.87694 0.00001 -0.00062 0.00033 -0.00031 -2.87725 D31 -0.57243 0.00000 0.00012 -0.00007 0.00001 -0.57242 D32 -2.14172 -0.00001 -0.02182 -0.00535 -0.02721 -2.16893 D33 2.22728 -0.00005 -0.01499 -0.00525 -0.02031 2.20698 D34 -0.04691 -0.00005 -0.01809 -0.00523 -0.02344 -0.07035 D35 2.26766 0.00000 0.01425 0.00244 0.01647 2.28413 D36 -0.78258 -0.00001 0.01399 0.00174 0.01560 -0.76698 D37 0.01811 0.00002 0.00706 0.00203 0.00893 0.02703 D38 1.83959 0.00001 -0.01930 -0.00570 -0.02495 1.81464 D39 -2.35229 -0.00004 -0.02237 -0.00706 -0.03004 -2.38233 D40 -0.36426 0.00002 -0.02175 -0.00806 -0.02999 -0.39425 D41 -1.08061 -0.00003 0.01122 0.00461 0.01570 -1.06491 D42 2.05406 -0.00008 0.01264 0.00336 0.01574 2.06980 D43 0.04037 0.00000 0.00083 0.00061 0.00093 0.04130 D44 -3.12911 0.00000 -0.00088 -0.00062 -0.00140 -3.13051 D45 -0.00579 0.00001 -0.00057 -0.00023 -0.00076 -0.00655 D46 0.00365 -0.00001 -0.00159 0.00025 -0.00115 0.00250 D47 3.12697 0.00000 -0.00128 0.00064 -0.00050 3.12647 D48 -0.69288 0.00001 0.01569 0.00318 0.01874 -0.67414 D49 2.43044 0.00002 0.01601 0.00357 0.01939 2.44983 D50 -1.64231 0.00000 0.01079 0.00290 0.01363 -1.62868 D51 1.49124 -0.00001 0.01014 0.00368 0.01386 1.50511 D52 0.18528 -0.00001 0.01292 0.00441 0.01817 0.20345 D53 1.52448 -0.00005 -0.02082 -0.00740 -0.02797 1.49651 D54 -2.20454 -0.00002 -0.00869 -0.00456 -0.01297 -2.21752 D55 -0.19848 0.00001 -0.00942 -0.00405 -0.01229 -0.21078 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.061521 0.001800 NO RMS Displacement 0.015689 0.001200 NO Predicted change in Energy=-9.967969D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.668808 -0.804255 -0.472289 2 6 0 0.636087 -0.944521 -0.712508 3 6 0 2.108858 0.636024 1.877835 4 6 0 2.055757 1.818257 2.504181 5 6 0 -0.845084 1.638705 -0.108576 6 6 0 -1.356385 0.491426 -0.556648 7 1 0 -1.304320 -1.653742 -0.205476 8 1 0 2.802032 2.588866 2.417042 9 1 0 -1.369519 2.582483 -0.169812 10 1 0 -2.350480 0.444352 -1.010838 11 7 0 3.099109 0.303197 0.915711 12 1 0 3.943442 0.858242 0.946363 13 1 0 3.310432 -0.684259 0.841503 14 17 0 1.390591 -2.499068 -0.567047 15 1 0 1.332633 -0.155260 -0.994646 16 1 0 0.129037 1.724935 0.359279 17 1 0 1.241790 2.097274 3.151459 18 1 0 1.330259 -0.128628 2.001332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334215 0.000000 3 C 3.913171 3.372989 0.000000 4 C 4.812504 4.471632 1.338956 0.000000 5 C 2.476169 3.038364 3.698239 3.908147 0.000000 6 C 1.469241 2.460931 4.237396 4.771988 1.333584 7 H 1.093934 2.127264 4.607927 5.539597 3.325732 8 H 5.648737 5.193288 2.141221 1.076271 4.536850 9 H 3.471668 4.093499 4.481146 4.412119 1.081434 10 H 2.162655 3.307197 5.316659 5.801542 2.122916 11 N 4.165356 3.205367 1.420230 2.430478 4.288287 12 H 5.103853 4.115873 2.069474 2.629026 4.965078 13 H 4.192231 3.103999 2.064198 3.255962 4.854598 14 Cl 2.668800 1.734085 4.040068 5.339866 4.725421 15 H 2.167906 1.089822 3.078929 4.081601 2.957344 16 H 2.779363 2.920929 2.722394 2.884711 1.084083 17 H 5.020040 4.954759 2.123482 1.076737 3.897840 18 H 3.251390 2.917617 1.098253 2.137654 3.508175 6 7 8 9 10 6 C 0.000000 7 H 2.174345 0.000000 8 H 5.525805 6.460608 0.000000 9 H 2.126578 4.236876 4.908533 0.000000 10 H 1.093951 2.478922 6.549632 2.498242 0.000000 11 N 4.696243 4.947409 2.750733 5.132460 5.781828 12 H 5.521029 5.930919 2.541805 5.696175 6.604195 13 H 5.011611 4.830321 3.667989 5.796232 6.062248 14 Cl 4.060670 2.847430 6.064983 5.796392 4.780825 15 H 2.800154 3.133968 4.618331 3.934110 3.731638 16 H 2.137041 3.713343 3.482193 1.805823 3.108877 17 H 4.804094 5.641082 1.793150 4.252670 5.741190 18 H 3.761088 3.759917 3.118286 4.399181 4.790544 11 12 13 14 15 11 N 0.000000 12 H 1.010897 0.000000 13 H 1.012538 1.670631 0.000000 14 Cl 3.601429 4.480958 2.993882 0.000000 15 H 2.641985 3.407495 2.750086 2.383198 0.000000 16 H 3.339504 3.955441 4.019705 4.504642 2.610918 17 H 3.415686 3.700888 4.165585 5.914032 4.719359 18 H 2.119877 2.985901 2.361147 3.495596 2.996097 16 17 18 16 H 0.000000 17 H 3.028716 0.000000 18 H 2.752266 2.507042 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 -1.496291 -1.072320 -0.322702 2 6 0 -1.209939 0.042445 0.352155 3 6 0 2.015161 0.651645 -0.425445 4 6 0 3.191139 0.011559 -0.438450 5 6 0 0.359786 -2.558976 0.367404 6 6 0 -0.914353 -2.377697 0.017900 7 1 0 -2.191328 -1.076902 -1.167447 8 1 0 3.981144 0.172352 0.274569 9 1 0 0.774282 -3.529028 0.605505 10 1 0 -1.615100 -3.214770 -0.052754 11 7 0 1.615196 1.534069 0.613020 12 1 0 2.362803 1.910962 1.179544 13 1 0 0.964226 2.257731 0.334119 14 17 0 -1.910520 1.556428 -0.121228 15 1 0 -0.541549 0.129130 1.208573 16 1 0 1.087977 -1.758784 0.435709 17 1 0 3.439305 -0.733794 -1.174810 18 1 0 1.237683 0.465416 -1.178443 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4821055 1.1009434 0.6691430 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 213.5553882669 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\1st optimise to minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.000338 0.001084 0.006195 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) = 0.470759333298E-01 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 1.0017 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 0.000389354 0.000391160 -0.000173263 2 6 -0.000148412 -0.000289700 0.000463394 3 6 0.000051547 -0.000171141 -0.000141565 4 6 0.000151020 -0.000016467 0.000369522 5 6 -0.000324742 0.000390194 -0.000175635 6 6 -0.000129400 -0.000328606 -0.000047565 7 1 -0.000081983 -0.000063450 0.000036429 8 1 -0.000048792 0.000040256 -0.000259112 9 1 0.000114932 -0.000204706 0.000066993 10 1 0.000054082 -0.000047997 0.000000374 11 7 -0.000041072 -0.000087945 0.000064840 12 1 0.000058182 0.000032976 0.000002049 13 1 0.000011817 -0.000001754 0.000015432 14 17 -0.000060756 0.000076085 -0.000084513 15 1 -0.000033514 0.000177805 -0.000072074 16 1 0.000149592 -0.000022985 -0.000030410 17 1 -0.000047429 0.000016198 0.000173319 18 1 -0.000064426 0.000110076 -0.000208216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000463394 RMS 0.000173181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000277455 RMS 0.000069282 Search for a local minimum. Step number 51 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 46 47 48 49 50 51 DE= -1.20D-05 DEPred=-9.97D-08 R= 1.21D+02 TightC=F SS= 1.41D+00 RLast= 1.46D-01 DXNew= 3.6363D+00 4.3727D-01 Trust test= 1.21D+02 RLast= 1.46D-01 DXMaxT set to 2.16D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 -1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00030 0.00035 0.00107 0.00380 0.00551 Eigenvalues --- 0.00938 0.01139 0.01670 0.01981 0.02170 Eigenvalues --- 0.02177 0.02388 0.02472 0.02838 0.03063 Eigenvalues --- 0.03397 0.04092 0.05169 0.06157 0.07160 Eigenvalues --- 0.09522 0.09991 0.11176 0.11990 0.13306 Eigenvalues --- 0.15024 0.15513 0.16005 0.16138 0.16396 Eigenvalues --- 0.17195 0.19560 0.27712 0.28370 0.32564 Eigenvalues --- 0.33742 0.33997 0.35179 0.35443 0.36728 Eigenvalues --- 0.38271 0.44740 0.47371 0.47973 0.49551 Eigenvalues --- 0.63597 0.74427 0.77492 En-DIIS/RFO-DIIS IScMMF= 0 using points: 51 50 49 48 47 RFO step: Lambda=-1.31440957D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.72982 -2.07754 -0.87954 1.82888 -0.60162 Iteration 1 RMS(Cart)= 0.01617051 RMS(Int)= 0.00014253 Iteration 2 RMS(Cart)= 0.00016076 RMS(Int)= 0.00007502 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52130 -0.00028 -0.00039 0.00011 -0.00025 2.52105 R2 2.77646 -0.00017 -0.00023 -0.00014 -0.00034 2.77613 R3 2.06724 0.00011 0.00029 0.00023 0.00052 2.06776 R4 3.27695 -0.00010 -0.00081 0.00024 -0.00057 3.27637 R5 2.05947 0.00011 0.00080 -0.00001 0.00080 2.06026 R6 5.51350 -0.00012 0.02007 0.00135 0.02140 5.53489 R7 2.53026 0.00010 0.00009 -0.00003 0.00000 2.53027 R8 2.68385 -0.00002 0.00001 -0.00015 -0.00014 2.68371 R9 5.81833 -0.00005 0.01750 -0.00408 0.01339 5.83172 R10 2.07540 -0.00008 -0.00024 -0.00008 -0.00033 2.07507 R11 2.03386 0.00002 0.00007 0.00005 0.00012 2.03398 R12 5.45131 0.00005 0.05325 0.00545 0.05857 5.50988 R13 2.03474 0.00013 0.00043 -0.00026 0.00022 2.03496 R14 2.52011 0.00016 -0.00006 0.00036 0.00034 2.52045 R15 2.04361 -0.00024 -0.00041 -0.00026 -0.00067 2.04294 R16 2.04862 0.00016 -0.00007 0.00006 -0.00014 2.04848 R17 7.36585 0.00014 0.06321 0.00055 0.06390 7.42975 R18 2.06727 -0.00005 0.00003 -0.00004 -0.00001 2.06726 R19 1.91032 0.00007 0.00006 0.00007 0.00014 1.91046 R20 1.91342 0.00000 -0.00002 0.00002 0.00000 1.91342 A1 2.14132 0.00020 0.00096 0.00060 0.00160 2.14292 A2 2.12993 -0.00007 -0.00008 -0.00039 -0.00049 2.12944 A3 2.01191 -0.00013 -0.00089 -0.00021 -0.00112 2.01079 A4 2.09981 0.00003 0.00033 -0.00023 0.00012 2.09993 A5 2.20877 -0.00007 -0.00139 0.00019 -0.00117 2.20759 A6 1.60663 0.00003 -0.00632 0.00188 -0.00447 1.60216 A7 1.97453 0.00004 0.00110 0.00004 0.00109 1.97562 A8 1.64000 0.00004 0.00612 -0.00061 0.00555 1.64554 A9 1.45676 0.00001 0.00413 -0.00116 0.00294 1.45970 A10 2.15492 0.00004 0.00005 -0.00042 -0.00042 2.15450 A11 2.28278 -0.00002 -0.00127 -0.00223 -0.00354 2.27924 A12 2.13416 -0.00005 -0.00061 0.00017 -0.00045 2.13371 A13 1.02808 0.00003 -0.00481 0.00143 -0.00338 1.02470 A14 1.99032 0.00001 0.00048 0.00034 0.00088 1.99120 A15 1.31527 0.00000 0.00520 0.00134 0.00656 1.32183 A16 2.17344 -0.00007 -0.00103 0.00000 -0.00103 2.17241 A17 1.21334 0.00001 -0.00535 0.00168 -0.00371 1.20963 A18 2.14122 -0.00001 0.00055 -0.00034 0.00018 2.14140 A19 2.01096 -0.00008 0.00602 -0.00167 0.00438 2.01534 A20 1.96850 0.00008 0.00046 0.00034 0.00082 1.96933 A21 1.52123 -0.00001 -0.00204 -0.00044 -0.00259 1.51864 A22 2.14818 0.00007 -0.00019 0.00038 0.00023 2.14842 A23 2.16271 -0.00008 0.00005 -0.00061 -0.00051 2.16220 A24 2.19876 -0.00007 0.00215 -0.00163 0.00057 2.19932 A25 1.97227 0.00001 0.00014 0.00022 0.00026 1.97253 A26 1.77657 -0.00001 0.00430 -0.00039 0.00404 1.78060 A27 0.55216 0.00004 -0.01202 0.00264 -0.00951 0.54264 A28 2.16513 -0.00005 0.00071 -0.00003 0.00073 2.16585 A29 1.99452 -0.00003 -0.00073 0.00000 -0.00075 1.99376 A30 2.12342 0.00008 0.00004 0.00002 0.00004 2.12346 A31 2.01878 0.00000 -0.00017 0.00002 -0.00016 2.01863 A32 2.00833 -0.00001 0.00011 0.00013 0.00024 2.00858 A33 1.94267 0.00000 -0.00007 0.00000 -0.00007 1.94261 A34 1.67672 -0.00005 -0.00461 0.00137 -0.00335 1.67338 A35 2.74822 -0.00005 0.01173 -0.00387 0.00786 2.75608 A36 1.44191 0.00002 -0.00079 0.00136 0.00055 1.44246 A37 1.83256 0.00004 -0.00618 -0.00147 -0.00770 1.82486 D1 3.12224 0.00009 0.00425 0.00077 0.00498 3.12723 D2 -0.00521 -0.00001 0.00032 0.00045 0.00076 -0.00445 D3 1.45017 0.00003 0.00081 0.00038 0.00117 1.45134 D4 -0.02835 0.00007 0.00305 0.00076 0.00379 -0.02456 D5 3.12738 -0.00003 -0.00089 0.00045 -0.00043 3.12695 D6 -1.70042 0.00001 -0.00039 0.00038 -0.00003 -1.70045 D7 -0.71516 0.00000 -0.00304 0.00340 0.00034 -0.71482 D8 2.44289 -0.00001 -0.00419 0.00391 -0.00029 2.44260 D9 2.43487 0.00002 -0.00192 0.00340 0.00146 2.43633 D10 -0.69027 0.00001 -0.00306 0.00392 0.00083 -0.68943 D11 1.55653 0.00007 0.00485 0.00098 0.00577 1.56231 D12 -1.57178 -0.00003 0.00116 0.00068 0.00181 -1.56997 D13 0.02577 0.00002 0.00947 -0.00048 0.00901 0.03478 D14 -2.28342 0.00002 -0.02684 0.00147 -0.02538 -2.30880 D15 1.89529 -0.00001 -0.02712 0.00155 -0.02549 1.86980 D16 -0.07443 -0.00005 -0.02774 0.00148 -0.02617 -0.10061 D17 -0.10986 0.00011 0.00775 -0.00018 0.00760 -0.10226 D18 1.76051 0.00003 0.01215 -0.00120 0.01093 1.77143 D19 3.02402 0.00003 0.00473 -0.00026 0.00443 3.02845 D20 -1.43078 0.00005 0.01513 -0.00084 0.01426 -1.41653 D21 0.43958 -0.00003 0.01953 -0.00187 0.01758 0.45716 D22 1.70310 -0.00003 0.01211 -0.00092 0.01108 1.71418 D23 3.13082 0.00012 0.00867 -0.00133 0.00740 3.13822 D24 -1.28200 0.00004 0.01308 -0.00236 0.01072 -1.27127 D25 -0.01848 0.00003 0.00565 -0.00141 0.00423 -0.01426 D26 0.35605 0.00001 -0.00092 -0.00086 -0.00175 0.35430 D27 2.66088 0.00000 -0.00108 -0.00071 -0.00176 2.65913 D28 2.46891 -0.00001 -0.00443 -0.00291 -0.00738 2.46153 D29 -1.50944 -0.00002 -0.00459 -0.00276 -0.00739 -1.51683 D30 -2.87725 0.00000 -0.00183 0.00020 -0.00162 -2.87888 D31 -0.57242 -0.00001 -0.00199 0.00035 -0.00163 -0.57405 D32 -2.16893 0.00003 -0.02959 0.00042 -0.02913 -2.19806 D33 2.20698 -0.00005 -0.02656 -0.00076 -0.02740 2.17958 D34 -0.07035 -0.00004 -0.02618 0.00133 -0.02491 -0.09526 D35 2.28413 -0.00001 0.01142 -0.00237 0.00901 2.29314 D36 -0.76698 -0.00001 0.01227 -0.00338 0.00888 -0.75809 D37 0.02703 0.00002 0.00991 -0.00053 0.00936 0.03639 D38 1.81464 0.00000 -0.03457 -0.00248 -0.03724 1.77740 D39 -2.38233 -0.00006 -0.03871 -0.00165 -0.04034 -2.42266 D40 -0.39425 0.00001 -0.03837 -0.00175 -0.04002 -0.43427 D41 -1.06491 0.00000 0.01056 -0.00134 0.00932 -1.05559 D42 2.06980 -0.00007 0.00785 -0.00142 0.00647 2.07626 D43 0.04130 0.00001 0.00211 0.00055 0.00269 0.04400 D44 -3.13051 0.00001 -0.00107 0.00133 0.00024 -3.13027 D45 -0.00655 0.00002 0.00015 0.00077 0.00091 -0.00564 D46 0.00250 0.00000 -0.00171 0.00088 -0.00087 0.00163 D47 3.12647 0.00001 -0.00049 0.00032 -0.00020 3.12626 D48 -0.67414 -0.00001 0.01298 -0.00195 0.01107 -0.66307 D49 2.44983 0.00000 0.01420 -0.00250 0.01173 2.46156 D50 -1.62868 -0.00002 0.02045 0.00148 0.02188 -1.60679 D51 1.50511 -0.00003 0.01986 0.00107 0.02087 1.52598 D52 0.20345 -0.00001 0.02179 -0.00007 0.02130 0.22475 D53 1.49651 -0.00004 -0.02738 0.00054 -0.02682 1.46969 D54 -2.21752 -0.00003 -0.01684 -0.00183 -0.01872 -2.23623 D55 -0.21078 0.00000 -0.01754 -0.00213 -0.02005 -0.23083 Item Value Threshold Converged? Maximum Force 0.000277 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.052827 0.001800 NO RMS Displacement 0.016247 0.001200 NO Predicted change in Energy=-8.299967D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.663814 -0.803724 -0.477631 2 6 0 0.642103 -0.933529 -0.717429 3 6 0 2.109212 0.639288 1.885457 4 6 0 2.074373 1.824194 2.508029 5 6 0 -0.863697 1.637674 -0.112414 6 6 0 -1.363513 0.485317 -0.560946 7 1 0 -1.292637 -1.659064 -0.212545 8 1 0 2.829987 2.584782 2.412884 9 1 0 -1.397345 2.575913 -0.172912 10 1 0 -2.356868 0.428469 -1.015631 11 7 0 3.094763 0.288480 0.925002 12 1 0 3.946884 0.831735 0.953677 13 1 0 3.292237 -0.702128 0.854763 14 17 0 1.407415 -2.483160 -0.579792 15 1 0 1.331929 -0.137365 -0.998313 16 1 0 0.109240 1.732863 0.355997 17 1 0 1.266523 2.116604 3.157251 18 1 0 1.318642 -0.112321 2.011416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334081 0.000000 3 C 3.918691 3.376563 0.000000 4 C 4.828849 4.478840 1.338959 0.000000 5 C 2.476643 3.040487 3.718393 3.941289 0.000000 6 C 1.469063 2.461729 4.250696 4.798985 1.333763 7 H 1.094210 2.127094 4.610489 5.556200 3.326034 8 H 5.660715 5.192707 2.140711 1.076337 4.573559 9 H 3.471723 4.095366 4.503702 4.450320 1.081078 10 H 2.161984 3.307233 5.329786 5.830962 2.123096 11 N 4.157786 3.194749 1.420159 2.430141 4.308824 12 H 5.097245 4.102478 2.069370 2.628171 4.992773 13 H 4.175636 3.090072 2.064285 3.255577 4.866404 14 Cl 2.668507 1.733783 4.039759 5.341607 4.728389 15 H 2.167518 1.090244 3.086015 4.085752 2.959114 16 H 2.779716 2.923326 2.745003 2.915704 1.084009 17 H 5.046472 4.970549 2.123687 1.076854 3.931655 18 H 3.256306 2.928939 1.098081 2.137251 3.512228 6 7 8 9 10 6 C 0.000000 7 H 2.173656 0.000000 8 H 5.553095 6.472954 0.000000 9 H 2.126571 4.236457 4.955477 0.000000 10 H 1.093948 2.476960 6.580871 2.498474 0.000000 11 N 4.703511 4.933175 2.748982 5.159147 5.788430 12 H 5.533029 5.917494 2.539669 5.733423 6.616501 13 H 5.009018 4.803742 3.666769 5.813247 6.057145 14 Cl 4.060819 2.846802 6.055069 5.798831 4.778845 15 H 2.800791 3.133903 4.614166 3.936000 3.731982 16 H 2.136857 3.713983 3.515539 1.805623 3.108777 17 H 4.837683 5.671022 1.793793 4.289188 5.778555 18 H 3.764064 3.762605 3.117644 4.401644 4.792164 11 12 13 14 15 11 N 0.000000 12 H 1.010970 0.000000 13 H 1.012537 1.670653 0.000000 14 Cl 3.576805 4.448479 2.963541 0.000000 15 H 2.643495 3.404029 2.756021 2.384033 0.000000 16 H 3.365020 3.987075 4.038492 4.509524 2.612830 17 H 3.415763 3.700130 4.165359 5.928167 4.727934 18 H 2.120269 2.986254 2.362371 3.513277 3.009863 16 17 18 16 H 0.000000 17 H 3.055091 0.000000 18 H 2.758219 2.506743 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 -1.512414 -1.049975 -0.326332 2 6 0 -1.206211 0.057335 0.351812 3 6 0 2.030821 0.620850 -0.426167 4 6 0 3.204974 -0.022681 -0.419585 5 6 0 0.309286 -2.578504 0.365601 6 6 0 -0.959423 -2.368290 0.011888 7 1 0 -2.205353 -1.038529 -1.173090 8 1 0 3.985586 0.141487 0.303046 9 1 0 0.701826 -3.557782 0.601519 10 1 0 -1.678103 -3.189561 -0.063855 11 7 0 1.624385 1.518206 0.596776 12 1 0 2.368087 1.899065 1.165910 13 1 0 0.979467 2.241116 0.302302 14 17 0 -1.880001 1.584730 -0.116238 15 1 0 -0.538403 0.127705 1.210714 16 1 0 1.054196 -1.794381 0.438646 17 1 0 3.459519 -0.775895 -1.145871 18 1 0 1.260302 0.426500 -1.184000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4758009 1.1030301 0.6676181 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 213.4778444269 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\1st optimise to minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.000135 0.000971 0.007372 Ang= -0.85 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) = 0.470656506744E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 1.0017 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 0.000117166 0.000149573 -0.000056216 2 6 -0.000082475 0.000036590 0.000102779 3 6 0.000030111 -0.000105026 -0.000066099 4 6 0.000015701 0.000118733 0.000215187 5 6 -0.000294703 -0.000010318 -0.000127706 6 6 0.000011217 -0.000041600 0.000005578 7 1 -0.000020114 -0.000026584 0.000020119 8 1 -0.000009729 0.000004422 -0.000046245 9 1 0.000045059 -0.000064549 0.000026786 10 1 0.000022544 -0.000001375 0.000003923 11 7 -0.000012338 -0.000030368 -0.000013943 12 1 0.000027018 0.000009627 0.000005150 13 1 -0.000004238 -0.000009240 -0.000006925 14 17 -0.000003809 0.000000370 0.000002609 15 1 -0.000032877 -0.000019748 0.000067867 16 1 0.000181939 -0.000027903 -0.000032227 17 1 0.000010401 0.000036334 0.000071417 18 1 -0.000000874 -0.000018939 -0.000172054 ------------------------------------------------------------------- Cartesian Forces: Max 0.000294703 RMS 0.000078299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000159709 RMS 0.000035541 Search for a local minimum. Step number 52 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 46 47 48 49 50 51 52 DE= -1.03D-05 DEPred=-8.30D-07 R= 1.24D+01 TightC=F SS= 1.41D+00 RLast= 1.49D-01 DXNew= 3.6363D+00 4.4670D-01 Trust test= 1.24D+01 RLast= 1.49D-01 DXMaxT set to 2.16D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00031 0.00044 0.00098 0.00379 0.00546 Eigenvalues --- 0.00804 0.01127 0.01590 0.01972 0.02165 Eigenvalues --- 0.02182 0.02207 0.02386 0.02785 0.02996 Eigenvalues --- 0.03330 0.03890 0.05129 0.06162 0.07031 Eigenvalues --- 0.09456 0.09874 0.11172 0.12070 0.13338 Eigenvalues --- 0.14787 0.15520 0.15990 0.16134 0.16395 Eigenvalues --- 0.17194 0.18689 0.27141 0.28477 0.32667 Eigenvalues --- 0.33660 0.33745 0.35034 0.35236 0.36684 Eigenvalues --- 0.37124 0.44718 0.46927 0.47694 0.49240 Eigenvalues --- 0.63359 0.72787 0.77254 En-DIIS/RFO-DIIS IScMMF= 0 using points: 52 51 50 49 48 RFO step: Lambda=-2.99010160D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06910 0.09435 -0.26834 0.00231 0.10258 Iteration 1 RMS(Cart)= 0.00290781 RMS(Int)= 0.00001255 Iteration 2 RMS(Cart)= 0.00000368 RMS(Int)= 0.00001223 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52105 -0.00011 -0.00007 -0.00009 -0.00016 2.52089 R2 2.77613 -0.00010 -0.00006 -0.00015 -0.00021 2.77592 R3 2.06776 0.00004 0.00008 0.00011 0.00019 2.06795 R4 3.27637 0.00000 -0.00019 0.00014 -0.00004 3.27633 R5 2.06026 -0.00003 0.00016 -0.00012 0.00004 2.06030 R6 5.53489 -0.00010 0.00690 -0.00003 0.00686 5.54175 R7 2.53027 0.00016 0.00001 0.00021 0.00022 2.53048 R8 2.68371 0.00003 0.00002 0.00003 0.00005 2.68376 R9 5.83172 -0.00004 0.00309 -0.00005 0.00304 5.83476 R10 2.07507 -0.00003 -0.00006 -0.00004 -0.00010 2.07498 R11 2.03398 0.00000 0.00002 0.00005 0.00006 2.03405 R12 5.50988 0.00002 0.00967 0.00344 0.01310 5.52299 R13 2.03496 0.00002 0.00008 -0.00002 0.00006 2.03502 R14 2.52045 -0.00006 0.00004 -0.00013 -0.00009 2.52036 R15 2.04294 -0.00008 -0.00014 -0.00014 -0.00028 2.04267 R16 2.04848 0.00015 0.00006 0.00046 0.00051 2.04899 R17 7.42975 0.00011 0.01393 0.00399 0.01793 7.44768 R18 2.06726 -0.00002 -0.00001 -0.00006 -0.00007 2.06719 R19 1.91046 0.00003 0.00004 0.00006 0.00009 1.91055 R20 1.91342 0.00001 0.00000 0.00005 0.00005 1.91347 A1 2.14292 0.00005 0.00023 0.00000 0.00024 2.14316 A2 2.12944 -0.00003 -0.00005 -0.00002 -0.00008 2.12936 A3 2.01079 -0.00003 -0.00018 0.00002 -0.00016 2.01063 A4 2.09993 0.00000 0.00012 -0.00008 0.00004 2.09997 A5 2.20759 0.00000 -0.00035 0.00016 -0.00017 2.20742 A6 1.60216 0.00001 0.00025 0.00044 0.00068 1.60284 A7 1.97562 0.00000 0.00023 -0.00008 0.00014 1.97576 A8 1.64554 -0.00001 0.00085 -0.00088 -0.00003 1.64551 A9 1.45970 -0.00001 -0.00039 0.00022 -0.00017 1.45953 A10 2.15450 0.00003 0.00000 0.00005 0.00004 2.15454 A11 2.27924 0.00000 -0.00034 0.00042 0.00008 2.27932 A12 2.13371 0.00000 -0.00007 0.00009 0.00000 2.13371 A13 1.02470 0.00001 -0.00130 -0.00043 -0.00173 1.02297 A14 1.99120 -0.00003 0.00005 -0.00011 -0.00003 1.99116 A15 1.32183 -0.00003 0.00136 0.00021 0.00157 1.32340 A16 2.17241 -0.00001 -0.00022 -0.00020 -0.00042 2.17200 A17 1.20963 -0.00003 -0.00083 -0.00079 -0.00162 1.20801 A18 2.14140 -0.00001 0.00011 0.00023 0.00036 2.14177 A19 2.01534 -0.00001 -0.00086 0.00065 -0.00021 2.01512 A20 1.96933 0.00002 0.00010 -0.00003 0.00004 1.96937 A21 1.51864 0.00001 0.00119 0.00004 0.00121 1.51986 A22 2.14842 0.00001 0.00005 0.00017 0.00022 2.14864 A23 2.16220 0.00000 -0.00016 -0.00011 -0.00025 2.16195 A24 2.19932 0.00000 0.00042 0.00043 0.00084 2.20017 A25 1.97253 -0.00001 0.00010 -0.00006 0.00003 1.97256 A26 1.78060 -0.00002 0.00042 -0.00033 0.00010 1.78071 A27 0.54264 0.00003 -0.00170 -0.00021 -0.00192 0.54073 A28 2.16585 -0.00001 0.00006 -0.00037 -0.00029 2.16557 A29 1.99376 0.00000 -0.00011 0.00021 0.00010 1.99386 A30 2.12346 0.00001 0.00004 0.00015 0.00018 2.12364 A31 2.01863 0.00000 -0.00007 0.00000 -0.00008 2.01855 A32 2.00858 0.00000 -0.00004 -0.00002 -0.00006 2.00852 A33 1.94261 0.00000 -0.00007 0.00001 -0.00006 1.94255 A34 1.67338 0.00000 0.00042 -0.00021 0.00020 1.67358 A35 2.75608 -0.00005 0.00167 0.00009 0.00180 2.75788 A36 1.44246 0.00001 -0.00140 0.00004 -0.00135 1.44110 A37 1.82486 0.00004 -0.00159 -0.00025 -0.00182 1.82303 D1 3.12723 0.00001 0.00085 -0.00055 0.00029 3.12752 D2 -0.00445 0.00001 -0.00002 -0.00036 -0.00038 -0.00483 D3 1.45134 0.00001 -0.00031 0.00022 -0.00008 1.45126 D4 -0.02456 0.00001 0.00068 -0.00009 0.00058 -0.02398 D5 3.12695 0.00001 -0.00019 0.00009 -0.00009 3.12686 D6 -1.70045 0.00001 -0.00048 0.00068 0.00021 -1.70024 D7 -0.71482 0.00000 0.00026 -0.00026 0.00000 -0.71482 D8 2.44260 0.00000 0.00009 0.00004 0.00013 2.44273 D9 2.43633 0.00001 0.00041 -0.00069 -0.00027 2.43606 D10 -0.68943 0.00000 0.00025 -0.00039 -0.00014 -0.68957 D11 1.56231 0.00001 0.00100 0.00085 0.00184 1.56415 D12 -1.56997 0.00001 0.00019 0.00103 0.00121 -1.56876 D13 0.03478 0.00000 0.00092 0.00017 0.00109 0.03587 D14 -2.30880 0.00001 -0.00233 -0.00058 -0.00292 -2.31172 D15 1.86980 0.00001 -0.00256 -0.00047 -0.00303 1.86677 D16 -0.10061 0.00000 -0.00272 -0.00048 -0.00317 -0.10377 D17 -0.10226 0.00003 0.00176 -0.00016 0.00160 -0.10066 D18 1.77143 0.00000 0.00025 0.00020 0.00044 1.77187 D19 3.02845 -0.00001 0.00106 -0.00052 0.00055 3.02899 D20 -1.41653 0.00000 0.00374 0.00021 0.00394 -1.41258 D21 0.45716 -0.00003 0.00223 0.00057 0.00278 0.45995 D22 1.71418 -0.00004 0.00304 -0.00014 0.00289 1.71707 D23 3.13822 0.00005 0.00200 -0.00052 0.00149 3.13971 D24 -1.27127 0.00002 0.00049 -0.00016 0.00033 -1.27095 D25 -0.01426 0.00000 0.00130 -0.00087 0.00043 -0.01383 D26 0.35430 0.00001 -0.00027 0.00050 0.00023 0.35453 D27 2.65913 0.00001 -0.00050 0.00049 -0.00001 2.65912 D28 2.46153 0.00001 -0.00123 0.00083 -0.00039 2.46114 D29 -1.51683 0.00001 -0.00145 0.00082 -0.00063 -1.51746 D30 -2.87888 0.00000 -0.00050 0.00084 0.00034 -2.87854 D31 -0.57405 0.00000 -0.00072 0.00083 0.00010 -0.57395 D32 -2.19806 0.00003 -0.00357 -0.00083 -0.00442 -2.20248 D33 2.17958 -0.00002 -0.00277 -0.00045 -0.00325 2.17633 D34 -0.09526 0.00000 -0.00259 -0.00045 -0.00307 -0.09833 D35 2.29314 -0.00002 0.00135 0.00081 0.00215 2.29529 D36 -0.75809 -0.00001 0.00157 0.00048 0.00204 -0.75605 D37 0.03639 0.00000 0.00096 0.00017 0.00111 0.03750 D38 1.77740 0.00000 -0.00308 0.00000 -0.00312 1.77428 D39 -2.42266 -0.00002 -0.00347 -0.00059 -0.00409 -2.42675 D40 -0.43427 0.00000 -0.00298 -0.00051 -0.00347 -0.43774 D41 -1.05559 0.00004 0.00024 0.00107 0.00130 -1.05429 D42 2.07626 0.00000 -0.00039 0.00075 0.00036 2.07662 D43 0.04400 0.00001 0.00001 0.00002 0.00004 0.04404 D44 -3.13027 0.00000 -0.00004 0.00063 0.00058 -3.12969 D45 -0.00564 0.00000 0.00013 0.00032 0.00044 -0.00520 D46 0.00163 0.00002 -0.00023 0.00081 0.00058 0.00221 D47 3.12626 0.00002 -0.00006 0.00050 0.00044 3.12670 D48 -0.66307 -0.00002 0.00187 0.00105 0.00292 -0.66016 D49 2.46156 -0.00002 0.00204 0.00073 0.00278 2.46434 D50 -1.60679 -0.00003 0.00113 -0.00075 0.00035 -1.60644 D51 1.52598 -0.00001 0.00095 -0.00059 0.00035 1.52633 D52 0.22475 -0.00001 0.00176 0.00021 0.00191 0.22666 D53 1.46969 0.00000 -0.00303 -0.00132 -0.00434 1.46535 D54 -2.23623 -0.00001 -0.00154 -0.00088 -0.00242 -2.23865 D55 -0.23083 -0.00001 -0.00117 -0.00031 -0.00151 -0.23234 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.011330 0.001800 NO RMS Displacement 0.002909 0.001200 NO Predicted change in Energy=-6.272196D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.663631 -0.803818 -0.479448 2 6 0 0.642621 -0.932027 -0.717818 3 6 0 2.109866 0.640132 1.887639 4 6 0 2.078431 1.825300 2.510138 5 6 0 -0.866961 1.636857 -0.113535 6 6 0 -1.364988 0.484176 -0.563081 7 1 0 -1.291690 -1.660052 -0.215023 8 1 0 2.835079 2.584583 2.412428 9 1 0 -1.401570 2.574408 -0.173566 10 1 0 -2.357804 0.426183 -1.018699 11 7 0 3.093299 0.287024 0.925817 12 1 0 3.946731 0.828370 0.953373 13 1 0 3.288499 -0.704054 0.855509 14 17 0 1.409542 -2.480839 -0.580204 15 1 0 1.331637 -0.134899 -0.998033 16 1 0 0.105888 1.732786 0.355532 17 1 0 1.272518 2.119681 3.160931 18 1 0 1.317965 -0.109779 2.014906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333998 0.000000 3 C 3.921783 3.378298 0.000000 4 C 4.834128 4.481529 1.339073 0.000000 5 C 2.476313 3.040255 3.722856 3.948988 0.000000 6 C 1.468953 2.461719 4.254992 4.806290 1.333715 7 H 1.094310 2.127059 4.613309 5.561645 3.325703 8 H 5.664378 5.193443 2.140613 1.076371 4.580805 9 H 3.471387 4.095120 4.507791 4.458009 1.080932 10 H 2.161925 3.307236 5.334103 5.838699 2.123127 11 N 4.156829 3.192717 1.420186 2.430294 4.311143 12 H 5.096317 4.099880 2.069386 2.628295 4.996355 13 H 4.172697 3.086746 2.064293 3.255718 4.866904 14 Cl 2.668445 1.733761 4.039946 5.342328 4.728177 15 H 2.167367 1.090265 3.087624 4.087463 2.958934 16 H 2.779156 2.922565 2.749031 2.922638 1.084279 17 H 5.054491 4.975378 2.124026 1.076887 3.941144 18 H 3.260401 2.932569 1.098030 2.137311 3.514954 6 7 8 9 10 6 C 0.000000 7 H 2.173529 0.000000 8 H 5.559309 6.476932 0.000000 9 H 2.126530 4.236088 4.963534 0.000000 10 H 1.093909 2.476867 6.587667 2.498700 0.000000 11 N 4.704466 4.931607 2.748721 5.161842 5.789217 12 H 5.534659 5.915948 2.539467 5.737854 6.618005 13 H 5.007916 4.799803 3.666704 5.814126 6.055645 14 Cl 4.060741 2.846701 6.053635 5.798554 4.778698 15 H 2.800754 3.133854 4.613802 3.935799 3.731919 16 H 2.136903 3.713503 3.522054 1.805742 3.108939 17 H 4.847636 5.679666 1.793875 4.298418 5.789342 18 H 3.767895 3.766461 3.117570 4.403424 4.795967 11 12 13 14 15 11 N 0.000000 12 H 1.011020 0.000000 13 H 1.012562 1.670679 0.000000 14 Cl 3.572702 4.442977 2.957823 0.000000 15 H 2.642474 3.402145 2.754790 2.384132 0.000000 16 H 3.367502 3.990921 4.039453 4.508852 2.612058 17 H 3.416081 3.700299 4.165649 5.931244 4.731132 18 H 2.120230 2.986199 2.362280 3.516377 3.013075 16 17 18 16 H 0.000000 17 H 3.062838 0.000000 18 H 2.760018 2.507176 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 -1.517570 -1.044393 -0.326431 2 6 0 -1.205688 0.061288 0.351617 3 6 0 2.035119 0.613564 -0.426242 4 6 0 3.208426 -0.031714 -0.417183 5 6 0 0.296430 -2.581935 0.364581 6 6 0 -0.971312 -2.365507 0.011330 7 1 0 -2.210523 -1.029337 -1.173252 8 1 0 3.987105 0.130901 0.307930 9 1 0 0.684573 -3.562985 0.599737 10 1 0 -1.694090 -3.183115 -0.064464 11 7 0 1.627969 1.511914 0.595582 12 1 0 2.371215 1.892077 1.165865 13 1 0 0.984643 2.235625 0.299515 14 17 0 -1.872254 1.591983 -0.115917 15 1 0 -0.537539 0.128064 1.210567 16 1 0 1.045047 -1.801003 0.437929 17 1 0 3.463817 -0.785288 -1.142847 18 1 0 1.265844 0.420129 -1.185499 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4747479 1.1029375 0.6672617 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 213.4566953863 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\1st optimise to minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000107 0.000196 0.001952 Ang= -0.23 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) = 0.470647955391E-01 A.U. after 10 cycles NFock= 9 Conv=0.63D-08 -V/T= 1.0017 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 0.000010346 0.000024561 -0.000010221 2 6 -0.000004571 0.000051779 0.000030582 3 6 0.000018301 0.000017101 0.000015503 4 6 0.000014690 0.000032987 0.000077019 5 6 -0.000127010 0.000020200 -0.000043856 6 6 -0.000008865 -0.000026643 0.000000723 7 1 -0.000000041 -0.000005350 0.000005263 8 1 -0.000003132 -0.000009010 0.000002429 9 1 0.000018902 -0.000007284 0.000011704 10 1 0.000002916 0.000003418 0.000003280 11 7 0.000000318 0.000009821 0.000004247 12 1 0.000004802 -0.000001529 0.000000791 13 1 -0.000001582 -0.000001792 -0.000004370 14 17 0.000003541 -0.000013315 0.000010567 15 1 -0.000016292 -0.000032051 0.000080905 16 1 0.000063415 -0.000034785 -0.000073465 17 1 0.000031452 0.000003513 0.000043196 18 1 -0.000007190 -0.000031623 -0.000154296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154296 RMS 0.000038297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079227 RMS 0.000017298 Search for a local minimum. Step number 53 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 46 47 48 49 50 51 52 53 DE= -8.55D-07 DEPred=-6.27D-07 R= 1.36D+00 Trust test= 1.36D+00 RLast= 2.80D-02 DXMaxT set to 2.16D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00035 0.00044 0.00084 0.00380 0.00553 Eigenvalues --- 0.00702 0.01149 0.01497 0.01923 0.02069 Eigenvalues --- 0.02159 0.02182 0.02376 0.02729 0.02995 Eigenvalues --- 0.03232 0.03763 0.04838 0.06160 0.06323 Eigenvalues --- 0.08943 0.09936 0.11051 0.11905 0.13156 Eigenvalues --- 0.14832 0.15546 0.16006 0.16139 0.16396 Eigenvalues --- 0.17196 0.18690 0.26141 0.28252 0.32291 Eigenvalues --- 0.33693 0.33772 0.35075 0.35178 0.36557 Eigenvalues --- 0.37002 0.44701 0.46796 0.47681 0.49189 Eigenvalues --- 0.63661 0.73149 0.77274 En-DIIS/RFO-DIIS IScMMF= 0 using points: 53 52 51 50 49 RFO step: Lambda=-1.52592301D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.40960 -0.30236 -0.22493 0.06866 0.04904 Iteration 1 RMS(Cart)= 0.00179196 RMS(Int)= 0.00002536 Iteration 2 RMS(Cart)= 0.00000189 RMS(Int)= 0.00002532 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52089 -0.00001 -0.00010 0.00007 -0.00004 2.52085 R2 2.77592 -0.00001 -0.00018 0.00002 -0.00017 2.77574 R3 2.06795 0.00001 0.00018 0.00001 0.00019 2.06814 R4 3.27633 0.00001 -0.00013 0.00009 -0.00004 3.27629 R5 2.06030 -0.00003 0.00008 -0.00005 0.00004 2.06034 R6 5.54175 -0.00008 0.00349 -0.00001 0.00347 5.54522 R7 2.53048 0.00001 0.00011 -0.00001 0.00010 2.53058 R8 2.68376 0.00000 0.00003 -0.00004 0.00000 2.68376 R9 5.83476 -0.00003 -0.00102 -0.00230 -0.00330 5.83146 R10 2.07498 0.00000 -0.00009 0.00003 -0.00007 2.07491 R11 2.03405 -0.00001 0.00006 -0.00002 0.00004 2.03408 R12 5.52299 0.00004 0.00470 0.00337 0.00807 5.53105 R13 2.03502 -0.00001 0.00007 -0.00014 -0.00005 2.03497 R14 2.52036 0.00000 0.00003 -0.00001 0.00002 2.52038 R15 2.04267 -0.00002 -0.00026 -0.00001 -0.00027 2.04239 R16 2.04899 0.00006 0.00033 0.00002 0.00035 2.04934 R17 7.44768 0.00006 0.00701 0.00173 0.00875 7.45643 R18 2.06719 0.00000 -0.00006 0.00001 -0.00005 2.06714 R19 1.91055 0.00000 0.00007 0.00001 0.00007 1.91063 R20 1.91347 0.00000 0.00001 0.00000 0.00000 1.91347 A1 2.14316 0.00001 0.00037 0.00012 0.00048 2.14363 A2 2.12936 -0.00001 -0.00017 -0.00010 -0.00026 2.12910 A3 2.01063 0.00000 -0.00020 -0.00002 -0.00022 2.01041 A4 2.09997 -0.00001 0.00011 -0.00014 -0.00004 2.09993 A5 2.20742 0.00000 -0.00027 0.00020 -0.00008 2.20734 A6 1.60284 0.00001 0.00135 0.00113 0.00247 1.60531 A7 1.97576 0.00000 0.00017 -0.00006 0.00012 1.97588 A8 1.64551 -0.00001 0.00020 -0.00066 -0.00046 1.64505 A9 1.45953 -0.00002 -0.00106 -0.00077 -0.00181 1.45772 A10 2.15454 0.00000 0.00003 -0.00012 -0.00008 2.15446 A11 2.27932 0.00001 -0.00089 -0.00070 -0.00157 2.27774 A12 2.13371 0.00002 -0.00003 0.00011 0.00007 2.13379 A13 1.02297 0.00001 -0.00043 0.00046 0.00003 1.02300 A14 1.99116 -0.00002 -0.00001 0.00002 0.00002 1.99118 A15 1.32340 -0.00004 0.00103 0.00028 0.00133 1.32472 A16 2.17200 0.00000 -0.00035 0.00007 -0.00030 2.17169 A17 1.20801 -0.00002 0.00007 0.00044 0.00060 1.20860 A18 2.14177 0.00000 0.00022 -0.00011 0.00012 2.14189 A19 2.01512 0.00000 -0.00230 -0.00070 -0.00304 2.01208 A20 1.96937 0.00000 0.00012 0.00004 0.00017 1.96954 A21 1.51986 0.00001 0.00144 0.00018 0.00157 1.52143 A22 2.14864 0.00001 0.00018 0.00034 0.00051 2.14915 A23 2.16195 -0.00001 -0.00021 -0.00040 -0.00055 2.16140 A24 2.20017 -0.00001 -0.00009 -0.00085 -0.00091 2.19925 A25 1.97256 -0.00001 0.00002 0.00006 0.00004 1.97260 A26 1.78071 -0.00001 -0.00034 -0.00001 -0.00033 1.78038 A27 0.54073 0.00002 0.00036 0.00131 0.00165 0.54238 A28 2.16557 -0.00001 -0.00011 -0.00011 -0.00018 2.16539 A29 1.99386 0.00001 0.00003 0.00011 0.00011 1.99398 A30 2.12364 0.00000 0.00008 0.00000 0.00007 2.12371 A31 2.01855 0.00000 -0.00006 0.00005 -0.00002 2.01853 A32 2.00852 0.00000 -0.00006 0.00008 0.00001 2.00853 A33 1.94255 0.00000 -0.00006 0.00003 -0.00004 1.94251 A34 1.67358 0.00002 0.00112 0.00087 0.00201 1.67560 A35 2.75788 -0.00004 -0.00076 -0.00185 -0.00254 2.75534 A36 1.44110 0.00001 -0.00111 0.00033 -0.00075 1.44036 A37 1.82303 0.00004 -0.00121 -0.00032 -0.00149 1.82155 D1 3.12752 0.00000 0.00049 0.00005 0.00055 3.12806 D2 -0.00483 0.00002 -0.00025 0.00029 0.00005 -0.00478 D3 1.45126 0.00000 -0.00056 0.00015 -0.00037 1.45089 D4 -0.02398 0.00000 0.00065 0.00008 0.00073 -0.02325 D5 3.12686 0.00002 -0.00009 0.00032 0.00023 3.12709 D6 -1.70024 0.00001 -0.00040 0.00019 -0.00019 -1.70043 D7 -0.71482 0.00001 0.00173 0.00179 0.00354 -0.71128 D8 2.44273 0.00001 0.00179 0.00166 0.00345 2.44618 D9 2.43606 0.00001 0.00159 0.00176 0.00336 2.43942 D10 -0.68957 0.00001 0.00164 0.00163 0.00328 -0.68630 D11 1.56415 0.00000 0.00101 0.00053 0.00155 1.56570 D12 -1.56876 0.00002 0.00031 0.00076 0.00108 -1.56768 D13 0.03587 0.00000 0.00006 -0.00028 -0.00020 0.03566 D14 -2.31172 0.00000 0.00023 0.00077 0.00100 -2.31072 D15 1.86677 0.00001 -0.00003 0.00085 0.00081 1.86758 D16 -0.10377 0.00001 -0.00017 0.00087 0.00071 -0.10306 D17 -0.10066 0.00001 0.00162 -0.00030 0.00131 -0.09935 D18 1.77187 0.00000 -0.00110 -0.00091 -0.00201 1.76987 D19 3.02899 0.00000 0.00072 -0.00025 0.00049 3.02949 D20 -1.41258 -0.00002 0.00260 -0.00055 0.00205 -1.41053 D21 0.45995 -0.00002 -0.00011 -0.00115 -0.00126 0.45868 D22 1.71707 -0.00002 0.00171 -0.00049 0.00123 1.71830 D23 3.13971 0.00002 0.00174 -0.00054 0.00117 3.14088 D24 -1.27095 0.00001 -0.00098 -0.00115 -0.00214 -1.27309 D25 -0.01383 0.00001 0.00084 -0.00049 0.00036 -0.01347 D26 0.35453 0.00000 0.00002 -0.00022 -0.00021 0.35431 D27 2.65912 0.00000 -0.00022 -0.00005 -0.00028 2.65884 D28 2.46114 0.00002 -0.00127 -0.00087 -0.00213 2.45901 D29 -1.51746 0.00002 -0.00150 -0.00069 -0.00219 -1.51965 D30 -2.87854 -0.00001 -0.00009 0.00000 -0.00009 -2.87863 D31 -0.57395 -0.00001 -0.00033 0.00018 -0.00015 -0.57410 D32 -2.20248 0.00001 -0.00088 0.00055 -0.00033 -2.20282 D33 2.17633 0.00001 -0.00093 0.00014 -0.00079 2.17554 D34 -0.09833 0.00001 -0.00023 0.00079 0.00055 -0.09778 D35 2.29529 -0.00001 -0.00041 -0.00095 -0.00132 2.29398 D36 -0.75605 0.00000 -0.00030 -0.00116 -0.00144 -0.75748 D37 0.03750 0.00000 0.00004 -0.00031 -0.00025 0.03725 D38 1.77428 0.00001 -0.00072 0.00014 -0.00060 1.77368 D39 -2.42675 0.00000 -0.00073 0.00048 -0.00023 -2.42698 D40 -0.43774 0.00001 -0.00026 0.00051 0.00027 -0.43747 D41 -1.05429 0.00002 -0.00105 -0.00059 -0.00166 -1.05594 D42 2.07662 0.00001 -0.00186 -0.00054 -0.00239 2.07423 D43 0.04404 0.00000 0.00001 0.00014 0.00021 0.04425 D44 -3.12969 0.00000 0.00046 -0.00011 0.00033 -3.12935 D45 -0.00520 0.00000 0.00040 0.00003 0.00043 -0.00477 D46 0.00221 0.00002 0.00029 0.00024 0.00053 0.00274 D47 3.12670 0.00002 0.00024 0.00037 0.00062 3.12732 D48 -0.66016 -0.00001 -0.00006 -0.00114 -0.00121 -0.66137 D49 2.46434 -0.00001 -0.00012 -0.00100 -0.00112 2.46322 D50 -1.60644 -0.00001 -0.00038 -0.00009 -0.00049 -1.60694 D51 1.52633 0.00000 -0.00053 0.00023 -0.00031 1.52601 D52 0.22666 -0.00002 -0.00009 -0.00082 -0.00102 0.22563 D53 1.46535 0.00001 -0.00045 0.00085 0.00040 1.46574 D54 -2.23865 0.00000 -0.00072 0.00017 -0.00057 -2.23922 D55 -0.23234 -0.00001 -0.00030 -0.00039 -0.00081 -0.23314 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.006903 0.001800 NO RMS Displacement 0.001792 0.001200 NO Predicted change in Energy=-5.154056D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.664353 -0.803485 -0.480677 2 6 0 0.642347 -0.930915 -0.716873 3 6 0 2.111216 0.639440 1.889208 4 6 0 2.079667 1.825161 2.510765 5 6 0 -0.868473 1.637019 -0.115348 6 6 0 -1.366600 0.483950 -0.563823 7 1 0 -1.292357 -1.660495 -0.218231 8 1 0 2.835362 2.585097 2.410575 9 1 0 -1.403242 2.574375 -0.174390 10 1 0 -2.359971 0.425286 -1.018079 11 7 0 3.093975 0.286224 0.926740 12 1 0 3.947021 0.828318 0.952951 13 1 0 3.289960 -0.704756 0.857203 14 17 0 1.409384 -2.479760 -0.580541 15 1 0 1.331518 -0.133115 -0.994861 16 1 0 0.105453 1.733070 0.351879 17 1 0 1.274505 2.119534 3.162448 18 1 0 1.320022 -0.110919 2.017919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333976 0.000000 3 C 3.924560 3.378646 0.000000 4 C 4.836130 4.481015 1.339128 0.000000 5 C 2.476124 3.039522 3.727191 3.952644 0.000000 6 C 1.468861 2.461937 4.258725 4.809230 1.333727 7 H 1.094410 2.126973 4.616850 5.564869 3.326238 8 H 5.664788 5.191588 2.140512 1.076390 4.582306 9 H 3.471269 4.094603 4.511521 4.461169 1.080787 10 H 2.161898 3.308160 5.337574 5.841470 2.123155 11 N 4.158523 3.192706 1.420184 2.430285 4.314115 12 H 5.097337 4.099279 2.069404 2.628211 4.998424 13 H 4.175675 3.088482 2.064300 3.255696 4.870558 14 Cl 2.668380 1.733739 4.040004 5.342078 4.727885 15 H 2.167321 1.090284 3.085875 4.084604 2.957511 16 H 2.778464 2.920154 2.753632 2.926908 1.084462 17 H 5.057229 4.975339 2.124124 1.076862 3.945773 18 H 3.265023 2.934404 1.097995 2.137373 3.520742 6 7 8 9 10 6 C 0.000000 7 H 2.173382 0.000000 8 H 5.560426 6.478714 0.000000 9 H 2.126706 4.236548 4.964667 0.000000 10 H 1.093881 2.475892 6.588773 2.499145 0.000000 11 N 4.707186 4.933617 2.748357 5.164599 5.791993 12 H 5.536584 5.917511 2.539041 5.739767 6.620086 13 H 5.011576 4.802877 3.666436 5.817476 6.059324 14 Cl 4.060780 2.846378 6.052516 5.798284 4.778992 15 H 2.801143 3.133810 4.609470 3.934791 3.733556 16 H 2.136762 3.714186 3.523717 1.805800 3.108922 17 H 4.851357 5.683871 1.793972 4.302522 5.792814 18 H 3.773221 3.771747 3.117520 4.408309 4.800745 11 12 13 14 15 11 N 0.000000 12 H 1.011060 0.000000 13 H 1.012564 1.670692 0.000000 14 Cl 3.572171 4.442362 2.958769 0.000000 15 H 2.640957 3.399880 2.755434 2.384212 0.000000 16 H 3.369732 3.992181 4.042207 4.507502 2.607602 17 H 3.416122 3.700197 4.165672 5.931412 4.728731 18 H 2.120213 2.986210 2.362321 3.517298 3.012884 16 17 18 16 H 0.000000 17 H 3.068442 0.000000 18 H 2.766073 2.507376 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 -1.521728 -1.040191 -0.326145 2 6 0 -1.204428 0.064524 0.350921 3 6 0 2.038087 0.608974 -0.426845 4 6 0 3.209096 -0.040564 -0.416710 5 6 0 0.286419 -2.584224 0.365052 6 6 0 -0.980227 -2.363438 0.010524 7 1 0 -2.216154 -1.022506 -1.171836 8 1 0 3.986726 0.118049 0.310441 9 1 0 0.671767 -3.566457 0.599199 10 1 0 -1.705482 -3.178637 -0.067139 11 7 0 1.632875 1.507923 0.595219 12 1 0 2.376775 1.884739 1.166939 13 1 0 0.992777 2.234387 0.298891 14 17 0 -1.866744 1.597389 -0.115463 15 1 0 -0.534383 0.129003 1.208592 16 1 0 1.036953 -1.805092 0.440626 17 1 0 3.463053 -0.794141 -1.142835 18 1 0 1.269192 0.419090 -1.187329 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4736466 1.1028904 0.6670004 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 213.4362852811 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\1st optimise to minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000064 0.000023 0.001566 Ang= -0.18 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) = 0.470641238390E-01 A.U. after 10 cycles NFock= 9 Conv=0.37D-08 -V/T= 1.0017 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 -0.000063566 -0.000077027 0.000021231 2 6 0.000021224 0.000070843 -0.000014097 3 6 0.000015660 0.000078174 0.000068535 4 6 0.000010168 -0.000009378 -0.000018885 5 6 0.000013626 -0.000018543 -0.000002432 6 6 -0.000002036 0.000026363 -0.000003639 7 1 0.000018303 0.000013882 -0.000010924 8 1 0.000002395 -0.000014544 0.000044531 9 1 -0.000018379 0.000027064 -0.000005151 10 1 -0.000010335 0.000005653 0.000010528 11 7 0.000021127 0.000022424 -0.000015785 12 1 -0.000011518 -0.000012369 0.000001896 13 1 -0.000008279 0.000000085 -0.000007425 14 17 0.000015111 -0.000009500 0.000024608 15 1 -0.000006731 -0.000045908 0.000080759 16 1 -0.000015036 -0.000020059 -0.000075808 17 1 0.000028639 0.000002034 0.000042810 18 1 -0.000010373 -0.000039194 -0.000140752 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140752 RMS 0.000037226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070077 RMS 0.000018056 Search for a local minimum. Step number 54 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 46 47 48 49 50 51 52 53 54 DE= -6.72D-07 DEPred=-5.15D-07 R= 1.30D+00 Trust test= 1.30D+00 RLast= 1.76D-02 DXMaxT set to 2.16D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00030 0.00040 0.00102 0.00380 0.00542 Eigenvalues --- 0.00572 0.01161 0.01307 0.01890 0.02130 Eigenvalues --- 0.02172 0.02210 0.02392 0.02643 0.03001 Eigenvalues --- 0.03141 0.03639 0.04339 0.06187 0.06223 Eigenvalues --- 0.08671 0.09937 0.10871 0.11878 0.13173 Eigenvalues --- 0.15032 0.15581 0.16023 0.16140 0.16387 Eigenvalues --- 0.17210 0.19117 0.26940 0.28299 0.32500 Eigenvalues --- 0.33719 0.33891 0.35105 0.35502 0.36603 Eigenvalues --- 0.37287 0.44703 0.47153 0.47779 0.49618 Eigenvalues --- 0.63764 0.75234 0.77484 En-DIIS/RFO-DIIS IScMMF= 0 using points: 54 53 52 51 50 RFO step: Lambda=-1.49162645D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.51147 0.05809 -0.66989 0.10014 0.00019 Iteration 1 RMS(Cart)= 0.00123686 RMS(Int)= 0.00000524 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000500 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000500 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52085 0.00004 -0.00009 0.00007 -0.00002 2.52083 R2 2.77574 0.00003 -0.00017 0.00007 -0.00011 2.77563 R3 2.06814 -0.00002 0.00015 -0.00005 0.00010 2.06824 R4 3.27629 0.00002 0.00001 0.00004 0.00005 3.27634 R5 2.06034 -0.00003 -0.00004 -0.00001 -0.00005 2.06028 R6 5.54522 -0.00007 0.00353 -0.00529 -0.00176 5.54346 R7 2.53058 -0.00004 0.00018 -0.00004 0.00014 2.53072 R8 2.68376 0.00001 0.00004 -0.00004 0.00000 2.68376 R9 5.83146 -0.00002 -0.00131 -0.00310 -0.00440 5.82706 R10 2.07491 0.00001 -0.00006 0.00004 -0.00002 2.07489 R11 2.03408 -0.00001 0.00004 -0.00002 0.00002 2.03410 R12 5.53105 0.00004 0.00570 0.00025 0.00595 5.53701 R13 2.03497 -0.00001 -0.00001 -0.00005 -0.00006 2.03491 R14 2.52038 0.00001 -0.00007 0.00005 -0.00002 2.52036 R15 2.04239 0.00003 -0.00023 0.00000 -0.00023 2.04216 R16 2.04934 -0.00001 0.00048 -0.00007 0.00042 2.04976 R17 7.45643 0.00004 0.00826 -0.00196 0.00630 7.46273 R18 2.06714 0.00000 -0.00007 0.00000 -0.00007 2.06706 R19 1.91063 -0.00002 0.00008 -0.00004 0.00004 1.91066 R20 1.91347 0.00000 0.00003 -0.00002 0.00001 1.91348 A1 2.14363 -0.00004 0.00022 -0.00008 0.00014 2.14377 A2 2.12910 0.00001 -0.00013 0.00002 -0.00010 2.12900 A3 2.01041 0.00002 -0.00009 0.00006 -0.00003 2.01038 A4 2.09993 0.00000 -0.00001 0.00001 0.00000 2.09993 A5 2.20734 0.00001 -0.00002 0.00002 0.00000 2.20734 A6 1.60531 0.00001 0.00210 -0.00010 0.00200 1.60731 A7 1.97588 -0.00001 0.00003 -0.00003 0.00000 1.97588 A8 1.64505 -0.00002 -0.00081 -0.00045 -0.00127 1.64378 A9 1.45772 -0.00002 -0.00132 0.00026 -0.00106 1.45667 A10 2.15446 0.00000 0.00002 -0.00003 0.00000 2.15446 A11 2.27774 0.00003 -0.00041 0.00007 -0.00033 2.27741 A12 2.13379 0.00003 0.00008 0.00004 0.00012 2.13391 A13 1.02300 0.00000 -0.00063 0.00072 0.00008 1.02308 A14 1.99118 -0.00003 -0.00010 -0.00002 -0.00012 1.99107 A15 1.32472 -0.00005 0.00091 -0.00074 0.00017 1.32489 A16 2.17169 0.00001 -0.00029 0.00007 -0.00022 2.17147 A17 1.20860 -0.00002 -0.00024 -0.00007 -0.00030 1.20831 A18 2.14189 0.00001 0.00025 -0.00013 0.00013 2.14202 A19 2.01208 0.00002 -0.00212 0.00076 -0.00136 2.01072 A20 1.96954 -0.00001 0.00003 0.00006 0.00009 1.96963 A21 1.52143 0.00001 0.00176 -0.00054 0.00121 1.52264 A22 2.14915 -0.00001 0.00036 0.00023 0.00059 2.14974 A23 2.16140 0.00001 -0.00037 -0.00025 -0.00061 2.16079 A24 2.19925 0.00000 -0.00004 -0.00069 -0.00072 2.19853 A25 1.97260 0.00000 0.00001 0.00002 0.00002 1.97263 A26 1.78038 0.00000 -0.00052 -0.00003 -0.00055 1.77983 A27 0.54238 0.00002 0.00071 0.00077 0.00148 0.54386 A28 2.16539 0.00000 -0.00033 -0.00017 -0.00049 2.16489 A29 1.99398 0.00001 0.00019 0.00009 0.00028 1.99426 A30 2.12371 -0.00001 0.00014 0.00008 0.00021 2.12392 A31 2.01853 0.00000 -0.00004 0.00009 0.00005 2.01859 A32 2.00853 0.00000 -0.00005 0.00006 0.00000 2.00854 A33 1.94251 0.00000 -0.00005 0.00010 0.00005 1.94256 A34 1.67560 0.00002 0.00148 -0.00037 0.00113 1.67672 A35 2.75534 -0.00002 -0.00107 -0.00108 -0.00214 2.75320 A36 1.44036 -0.00001 -0.00121 0.00072 -0.00048 1.43988 A37 1.82155 0.00004 -0.00103 0.00079 -0.00023 1.82132 D1 3.12806 -0.00002 -0.00006 -0.00032 -0.00037 3.12769 D2 -0.00478 0.00001 -0.00027 0.00001 -0.00025 -0.00503 D3 1.45089 -0.00001 -0.00035 0.00026 -0.00008 1.45080 D4 -0.02325 -0.00001 0.00032 -0.00018 0.00015 -0.02310 D5 3.12709 0.00002 0.00011 0.00016 0.00027 3.12736 D6 -1.70043 0.00000 0.00003 0.00040 0.00044 -1.69999 D7 -0.71128 0.00001 0.00178 0.00059 0.00237 -0.70891 D8 2.44618 0.00002 0.00187 0.00071 0.00258 2.44877 D9 2.43942 0.00001 0.00142 0.00046 0.00189 2.44131 D10 -0.68630 0.00001 0.00151 0.00058 0.00210 -0.68420 D11 1.56570 -0.00001 0.00126 0.00042 0.00168 1.56738 D12 -1.56768 0.00002 0.00106 0.00073 0.00180 -1.56588 D13 0.03566 0.00000 -0.00039 0.00035 -0.00004 0.03563 D14 -2.31072 0.00000 0.00140 -0.00101 0.00039 -2.31033 D15 1.86758 0.00000 0.00125 -0.00097 0.00029 1.86787 D16 -0.10306 0.00001 0.00119 -0.00099 0.00020 -0.10286 D17 -0.09935 -0.00001 0.00082 -0.00017 0.00065 -0.09870 D18 1.76987 0.00000 -0.00187 0.00071 -0.00116 1.76871 D19 3.02949 0.00000 0.00012 0.00001 0.00014 3.02963 D20 -1.41053 -0.00002 0.00186 -0.00118 0.00069 -1.40984 D21 0.45868 -0.00002 -0.00083 -0.00030 -0.00112 0.45756 D22 1.71830 -0.00001 0.00116 -0.00100 0.00018 1.71848 D23 3.14088 0.00000 0.00070 -0.00013 0.00057 3.14145 D24 -1.27309 0.00000 -0.00199 0.00075 -0.00124 -1.27433 D25 -0.01347 0.00001 0.00000 0.00005 0.00006 -0.01342 D26 0.35431 -0.00001 0.00020 0.00020 0.00040 0.35471 D27 2.65884 0.00000 0.00003 0.00051 0.00054 2.65938 D28 2.45901 0.00003 -0.00057 0.00059 0.00002 2.45902 D29 -1.51965 0.00003 -0.00074 0.00090 0.00016 -1.51949 D30 -2.87863 -0.00001 0.00031 0.00017 0.00049 -2.87814 D31 -0.57410 -0.00001 0.00015 0.00048 0.00063 -0.57347 D32 -2.20282 0.00000 0.00024 -0.00033 -0.00009 -2.20291 D33 2.17554 0.00001 0.00050 -0.00077 -0.00026 2.17528 D34 -0.09778 0.00001 0.00103 -0.00089 0.00015 -0.09763 D35 2.29398 0.00001 -0.00035 0.00002 -0.00032 2.29366 D36 -0.75748 0.00001 -0.00046 0.00005 -0.00040 -0.75789 D37 0.03725 0.00000 -0.00044 0.00038 -0.00005 0.03720 D38 1.77368 0.00001 0.00166 -0.00057 0.00109 1.77477 D39 -2.42698 0.00001 0.00161 -0.00064 0.00098 -2.42600 D40 -0.43747 0.00000 0.00218 -0.00072 0.00146 -0.43601 D41 -1.05594 0.00001 -0.00104 0.00064 -0.00041 -1.05636 D42 2.07423 0.00002 -0.00167 0.00080 -0.00087 2.07336 D43 0.04425 0.00000 -0.00014 0.00019 0.00007 0.04432 D44 -3.12935 0.00001 0.00048 0.00034 0.00081 -3.12854 D45 -0.00477 0.00000 0.00038 0.00021 0.00059 -0.00418 D46 0.00274 0.00001 0.00069 0.00015 0.00084 0.00358 D47 3.12732 0.00001 0.00059 0.00002 0.00061 3.12794 D48 -0.66137 -0.00001 -0.00007 -0.00062 -0.00070 -0.66206 D49 2.46322 -0.00001 -0.00017 -0.00075 -0.00092 2.46230 D50 -1.60694 0.00000 -0.00225 0.00088 -0.00137 -1.60831 D51 1.52601 0.00001 -0.00206 0.00071 -0.00134 1.52467 D52 0.22563 -0.00001 -0.00158 0.00011 -0.00147 0.22417 D53 1.46574 0.00002 0.00043 0.00025 0.00068 1.46642 D54 -2.23922 0.00001 0.00021 -0.00041 -0.00020 -2.23942 D55 -0.23314 -0.00001 0.00074 -0.00074 0.00000 -0.23315 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.005570 0.001800 NO RMS Displacement 0.001237 0.001200 NO Predicted change in Energy=-5.048271D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.664833 -0.803194 -0.481206 2 6 0 0.642268 -0.929838 -0.715539 3 6 0 2.111882 0.638979 1.889618 4 6 0 2.080407 1.824641 2.511449 5 6 0 -0.869381 1.637037 -0.116915 6 6 0 -1.367751 0.483789 -0.564626 7 1 0 -1.292644 -1.660700 -0.219687 8 1 0 2.835757 2.584828 2.410451 9 1 0 -1.403998 2.574404 -0.174963 10 1 0 -2.361462 0.424645 -1.017985 11 7 0 3.094253 0.286123 0.926619 12 1 0 3.947394 0.828113 0.952722 13 1 0 3.290036 -0.704858 0.856455 14 17 0 1.409993 -2.478300 -0.578387 15 1 0 1.331387 -0.131597 -0.992274 16 1 0 0.105482 1.732808 0.348932 17 1 0 1.275646 2.118805 3.163667 18 1 0 1.320997 -0.111653 2.018533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333965 0.000000 3 C 3.925661 3.377542 0.000000 4 C 4.837132 4.479827 1.339201 0.000000 5 C 2.475738 3.038466 3.729640 3.955343 0.000000 6 C 1.468802 2.461969 4.260896 4.811436 1.333716 7 H 1.094465 2.126949 4.618277 5.566343 3.326377 8 H 5.665201 5.189998 2.140465 1.076401 4.584095 9 H 3.471069 4.093792 4.513288 4.463186 1.080667 10 H 2.162006 3.308850 5.339559 5.843551 2.123235 11 N 4.159244 3.191783 1.420185 2.430352 4.315591 12 H 5.098033 4.098456 2.069456 2.628372 4.999980 13 H 4.176122 3.087468 2.064309 3.255853 4.871619 14 Cl 2.668394 1.733767 4.037465 5.339648 4.726997 15 H 2.167286 1.090255 3.083546 4.082153 2.955960 16 H 2.777376 2.917348 2.756051 2.930059 1.084685 17 H 5.058521 4.974297 2.124236 1.076829 3.949109 18 H 3.266565 2.933471 1.097983 2.137499 3.523608 6 7 8 9 10 6 C 0.000000 7 H 2.173352 0.000000 8 H 5.561917 6.479647 0.000000 9 H 2.126928 4.236803 4.965883 0.000000 10 H 1.093843 2.475544 6.590269 2.499777 0.000000 11 N 4.708754 4.934471 2.748203 5.165653 5.793574 12 H 5.538200 5.918338 2.539046 5.740958 6.621792 13 H 5.012717 4.803402 3.666512 5.818190 6.060423 14 Cl 4.060791 2.846293 6.049894 5.797509 4.779561 15 H 2.801237 3.133781 4.606585 3.933544 3.734595 16 H 2.136598 3.714024 3.525649 1.805901 3.108948 17 H 4.853967 5.685759 1.794006 4.305173 5.795252 18 H 3.775795 3.773632 3.117548 4.410433 4.802974 11 12 13 14 15 11 N 0.000000 12 H 1.011080 0.000000 13 H 1.012570 1.670744 0.000000 14 Cl 3.569847 4.440164 2.956083 0.000000 15 H 2.639003 3.398167 2.753676 2.384218 0.000000 16 H 3.370367 3.992909 4.042423 4.505008 2.603398 17 H 3.416202 3.700324 4.165822 5.929114 4.726443 18 H 2.120127 2.986146 2.362082 3.514674 3.010891 16 17 18 16 H 0.000000 17 H 3.072624 0.000000 18 H 2.768950 2.507655 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 -1.525618 -1.036187 -0.325819 2 6 0 -1.203246 0.067458 0.350574 3 6 0 2.039493 0.604113 -0.426884 4 6 0 3.208764 -0.048706 -0.417235 5 6 0 0.277098 -2.585963 0.365329 6 6 0 -0.988695 -2.361406 0.010166 7 1 0 -2.220859 -1.015887 -1.170854 8 1 0 3.986447 0.106927 0.310519 9 1 0 0.660269 -3.569163 0.598437 10 1 0 -1.716259 -3.174374 -0.068751 11 7 0 1.636733 1.503360 0.595890 12 1 0 2.381668 1.877971 1.167748 13 1 0 0.998268 2.231541 0.300235 14 17 0 -1.860098 1.602794 -0.115513 15 1 0 -0.531930 0.129568 1.207389 16 1 0 1.029277 -1.808260 0.442447 17 1 0 3.460824 -0.802306 -1.143949 18 1 0 1.270061 0.417116 -1.187524 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4727145 1.1036942 0.6671305 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 213.4391943223 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\1st optimise to minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000068 0.000011 0.001519 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) = 0.470633708873E-01 A.U. after 9 cycles NFock= 8 Conv=0.10D-07 -V/T= 1.0017 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 -0.000098128 -0.000151625 0.000032515 2 6 0.000034831 0.000044778 -0.000018685 3 6 0.000015790 0.000148152 0.000117285 4 6 0.000020515 -0.000086909 -0.000110013 5 6 0.000156074 -0.000015675 0.000057562 6 6 -0.000015475 0.000044072 -0.000001349 7 1 0.000028049 0.000027045 -0.000027855 8 1 0.000005220 -0.000018063 0.000066876 9 1 -0.000046681 0.000049940 -0.000032261 10 1 -0.000017854 0.000005211 0.000016011 11 7 0.000033256 0.000044121 -0.000016441 12 1 -0.000024865 -0.000019209 0.000002418 13 1 -0.000000189 0.000003711 0.000000066 14 17 0.000007351 -0.000003778 0.000019251 15 1 0.000005610 -0.000038924 0.000060027 16 1 -0.000107702 0.000002363 -0.000087388 17 1 0.000023294 -0.000004715 0.000047572 18 1 -0.000019094 -0.000030494 -0.000125592 ------------------------------------------------------------------- Cartesian Forces: Max 0.000156074 RMS 0.000058669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120923 RMS 0.000026850 Search for a local minimum. Step number 55 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 46 47 48 49 50 51 52 53 54 55 DE= -7.53D-07 DEPred=-5.05D-07 R= 1.49D+00 Trust test= 1.49D+00 RLast= 1.29D-02 DXMaxT set to 2.16D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00032 0.00038 0.00090 0.00385 0.00423 Eigenvalues --- 0.00577 0.01024 0.01172 0.01844 0.02088 Eigenvalues --- 0.02171 0.02191 0.02368 0.02519 0.02932 Eigenvalues --- 0.03171 0.03526 0.04146 0.06190 0.06304 Eigenvalues --- 0.08551 0.10026 0.10608 0.11936 0.13208 Eigenvalues --- 0.15109 0.15618 0.16003 0.16140 0.16382 Eigenvalues --- 0.17214 0.19085 0.27557 0.29046 0.33219 Eigenvalues --- 0.33714 0.33965 0.35060 0.35898 0.36639 Eigenvalues --- 0.37877 0.44706 0.47350 0.47897 0.50542 Eigenvalues --- 0.64175 0.76468 0.82919 En-DIIS/RFO-DIIS IScMMF= 0 using points: 55 54 53 52 51 RFO step: Lambda=-2.02955007D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.31908 -1.06206 -0.73445 0.44403 0.03340 Iteration 1 RMS(Cart)= 0.00237940 RMS(Int)= 0.00000847 Iteration 2 RMS(Cart)= 0.00000487 RMS(Int)= 0.00000606 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52083 0.00006 0.00005 -0.00002 0.00003 2.52085 R2 2.77563 0.00007 -0.00008 0.00000 -0.00008 2.77555 R3 2.06824 -0.00004 0.00008 -0.00003 0.00005 2.06829 R4 3.27634 0.00001 0.00010 0.00009 0.00019 3.27654 R5 2.06028 0.00000 -0.00011 -0.00002 -0.00013 2.06015 R6 5.54346 -0.00005 -0.00542 -0.00333 -0.00876 5.53470 R7 2.53072 -0.00012 0.00011 0.00001 0.00012 2.53084 R8 2.68376 0.00001 -0.00002 0.00002 0.00000 2.68377 R9 5.82706 0.00000 -0.00855 -0.00104 -0.00959 5.81747 R10 2.07489 0.00003 0.00001 0.00006 0.00007 2.07496 R11 2.03410 -0.00002 0.00000 0.00001 0.00001 2.03411 R12 5.53701 0.00005 0.00172 0.00259 0.00432 5.54133 R13 2.03491 0.00000 -0.00013 0.00008 -0.00005 2.03486 R14 2.52036 0.00004 0.00001 -0.00004 -0.00003 2.52033 R15 2.04216 0.00007 -0.00021 0.00004 -0.00018 2.04199 R16 2.04976 -0.00008 0.00041 -0.00001 0.00040 2.05016 R17 7.46273 0.00001 -0.00013 0.00153 0.00139 7.46412 R18 2.06706 0.00001 -0.00007 -0.00001 -0.00008 2.06698 R19 1.91066 -0.00003 0.00002 -0.00002 0.00001 1.91067 R20 1.91348 0.00000 -0.00001 0.00003 0.00002 1.91350 A1 2.14377 -0.00006 0.00014 -0.00002 0.00011 2.14388 A2 2.12900 0.00002 -0.00015 0.00001 -0.00014 2.12886 A3 2.01038 0.00004 0.00002 0.00001 0.00003 2.01041 A4 2.09993 -0.00001 -0.00003 -0.00012 -0.00015 2.09977 A5 2.20734 0.00001 0.00010 0.00023 0.00033 2.20768 A6 1.60731 0.00001 0.00310 0.00016 0.00326 1.61057 A7 1.97588 -0.00001 -0.00007 -0.00011 -0.00018 1.97570 A8 1.64378 -0.00001 -0.00196 -0.00009 -0.00204 1.64174 A9 1.45667 -0.00003 -0.00188 0.00001 -0.00186 1.45481 A10 2.15446 -0.00002 -0.00003 0.00005 0.00002 2.15448 A11 2.27741 0.00003 -0.00076 0.00069 -0.00007 2.27734 A12 2.13391 0.00004 0.00019 -0.00002 0.00018 2.13408 A13 1.02308 0.00001 0.00105 0.00045 0.00150 1.02459 A14 1.99107 -0.00002 -0.00016 -0.00004 -0.00020 1.99087 A15 1.32489 -0.00005 -0.00040 -0.00103 -0.00143 1.32346 A16 2.17147 0.00001 -0.00014 0.00006 -0.00008 2.17139 A17 1.20831 -0.00001 0.00066 -0.00040 0.00026 1.20857 A18 2.14202 0.00001 0.00002 0.00007 0.00009 2.14211 A19 2.01072 0.00002 -0.00262 0.00088 -0.00174 2.00898 A20 1.96963 -0.00002 0.00011 -0.00012 -0.00001 1.96962 A21 1.52264 0.00002 0.00151 -0.00034 0.00117 1.52380 A22 2.14974 -0.00002 0.00079 -0.00009 0.00070 2.15043 A23 2.16079 0.00001 -0.00081 0.00002 -0.00080 2.15999 A24 2.19853 -0.00001 -0.00161 -0.00057 -0.00218 2.19635 A25 1.97263 0.00002 0.00002 0.00007 0.00010 1.97273 A26 1.77983 0.00002 -0.00099 0.00055 -0.00045 1.77938 A27 0.54386 0.00001 0.00362 0.00020 0.00382 0.54769 A28 2.16489 0.00001 -0.00058 -0.00005 -0.00063 2.16426 A29 1.99426 0.00000 0.00038 0.00005 0.00043 1.99468 A30 2.12392 -0.00002 0.00020 0.00000 0.00021 2.12412 A31 2.01859 0.00000 0.00011 -0.00010 0.00001 2.01860 A32 2.00854 0.00000 0.00003 -0.00005 -0.00002 2.00851 A33 1.94256 0.00000 0.00009 -0.00010 0.00000 1.94256 A34 1.67672 0.00003 0.00202 -0.00012 0.00190 1.67862 A35 2.75320 -0.00001 -0.00460 -0.00042 -0.00503 2.74817 A36 1.43988 -0.00002 -0.00019 0.00041 0.00022 1.44010 A37 1.82132 0.00005 0.00044 0.00110 0.00154 1.82286 D1 3.12769 -0.00002 -0.00065 -0.00002 -0.00068 3.12701 D2 -0.00503 0.00001 -0.00016 -0.00013 -0.00029 -0.00532 D3 1.45080 -0.00002 -0.00021 -0.00001 -0.00021 1.45059 D4 -0.02310 -0.00001 -0.00002 -0.00006 -0.00007 -0.02318 D5 3.12736 0.00001 0.00047 -0.00016 0.00031 3.12767 D6 -1.69999 -0.00001 0.00043 -0.00004 0.00039 -1.69960 D7 -0.70891 0.00001 0.00403 0.00048 0.00452 -0.70439 D8 2.44877 0.00002 0.00424 0.00042 0.00467 2.45344 D9 2.44131 0.00001 0.00343 0.00051 0.00395 2.44526 D10 -0.68420 0.00001 0.00365 0.00045 0.00411 -0.68009 D11 1.56738 -0.00001 0.00155 0.00037 0.00192 1.56930 D12 -1.56588 0.00002 0.00201 0.00028 0.00229 -1.56360 D13 0.03563 0.00000 -0.00092 0.00020 -0.00072 0.03491 D14 -2.31033 0.00000 0.00301 -0.00080 0.00221 -2.30812 D15 1.86787 0.00000 0.00288 -0.00069 0.00220 1.87007 D16 -0.10286 0.00001 0.00283 -0.00059 0.00224 -0.10062 D17 -0.09870 -0.00002 0.00018 -0.00014 0.00004 -0.09866 D18 1.76871 0.00000 -0.00262 0.00069 -0.00193 1.76678 D19 3.02963 0.00001 -0.00010 -0.00013 -0.00022 3.02940 D20 -1.40984 -0.00003 -0.00092 -0.00112 -0.00204 -1.41189 D21 0.45756 -0.00001 -0.00372 -0.00029 -0.00401 0.45355 D22 1.71848 0.00000 -0.00120 -0.00111 -0.00230 1.71618 D23 3.14145 -0.00002 0.00009 -0.00006 0.00004 3.14148 D24 -1.27433 0.00000 -0.00270 0.00077 -0.00193 -1.27626 D25 -0.01342 0.00001 -0.00018 -0.00004 -0.00022 -0.01364 D26 0.35471 -0.00002 0.00042 -0.00047 -0.00006 0.35465 D27 2.65938 -0.00002 0.00070 -0.00078 -0.00008 2.65931 D28 2.45902 0.00004 -0.00009 0.00055 0.00046 2.45948 D29 -1.51949 0.00003 0.00020 0.00024 0.00044 -1.51905 D30 -2.87814 -0.00001 0.00051 -0.00055 -0.00004 -2.87818 D31 -0.57347 -0.00002 0.00080 -0.00086 -0.00006 -0.57352 D32 -2.20291 -0.00001 0.00288 0.00024 0.00311 -2.19979 D33 2.17528 0.00003 0.00192 0.00010 0.00202 2.17729 D34 -0.09763 0.00001 0.00263 -0.00051 0.00212 -0.09551 D35 2.29366 0.00001 -0.00209 0.00042 -0.00167 2.29198 D36 -0.75789 0.00001 -0.00217 0.00049 -0.00168 -0.75957 D37 0.03720 0.00000 -0.00097 0.00023 -0.00075 0.03645 D38 1.77477 0.00001 0.00402 -0.00093 0.00310 1.77787 D39 -2.42600 0.00002 0.00453 -0.00115 0.00339 -2.42261 D40 -0.43601 0.00000 0.00499 -0.00132 0.00367 -0.43234 D41 -1.05636 0.00000 -0.00190 0.00094 -0.00097 -1.05733 D42 2.07336 0.00003 -0.00215 0.00095 -0.00120 2.07215 D43 0.04432 0.00000 0.00003 0.00016 0.00019 0.04451 D44 -3.12854 0.00000 0.00087 -0.00032 0.00055 -3.12799 D45 -0.00418 0.00000 0.00064 -0.00026 0.00039 -0.00379 D46 0.00358 0.00001 0.00099 -0.00019 0.00080 0.00438 D47 3.12794 0.00000 0.00076 -0.00013 0.00064 3.12858 D48 -0.66206 0.00000 -0.00299 -0.00035 -0.00335 -0.66541 D49 2.46230 -0.00001 -0.00322 -0.00029 -0.00351 2.45879 D50 -1.60831 0.00002 -0.00283 0.00162 -0.00120 -1.60951 D51 1.52467 0.00002 -0.00272 0.00174 -0.00097 1.52370 D52 0.22417 0.00000 -0.00382 0.00053 -0.00325 0.22091 D53 1.46642 0.00003 0.00397 0.00015 0.00412 1.47054 D54 -2.23942 0.00001 0.00137 0.00002 0.00139 -2.23804 D55 -0.23315 0.00000 0.00118 -0.00089 0.00033 -0.23282 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.010127 0.001800 NO RMS Displacement 0.002380 0.001200 NO Predicted change in Energy=-6.638907D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.666053 -0.802676 -0.480897 2 6 0 0.641529 -0.928928 -0.712822 3 6 0 2.112902 0.637710 1.888823 4 6 0 2.079504 1.822797 2.511782 5 6 0 -0.869189 1.637612 -0.119390 6 6 0 -1.369150 0.484137 -0.564685 7 1 0 -1.294010 -1.660502 -0.220664 8 1 0 2.833833 2.584123 2.411685 9 1 0 -1.402995 2.575387 -0.176578 10 1 0 -2.363867 0.424770 -1.015697 11 7 0 3.096110 0.287135 0.925842 12 1 0 3.948459 0.830337 0.952700 13 1 0 3.293357 -0.703511 0.854897 14 17 0 1.409257 -2.477377 -0.574274 15 1 0 1.331220 -0.130702 -0.987895 16 1 0 0.107352 1.732679 0.343572 17 1 0 1.274058 2.115359 3.163828 18 1 0 1.323116 -0.114319 2.016635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333979 0.000000 3 C 3.925924 3.374589 0.000000 4 C 4.836045 4.476364 1.339263 0.000000 5 C 2.475269 3.036701 3.731701 3.956280 0.000000 6 C 1.468759 2.462016 4.262390 4.811432 1.333699 7 H 1.094494 2.126906 4.619390 5.565989 3.326903 8 H 5.664508 5.187511 2.140479 1.076405 4.584168 9 H 3.470879 4.092414 4.514643 4.463347 1.080574 10 H 2.162222 3.310080 5.340696 5.843041 2.123302 11 N 4.161788 3.192021 1.420188 2.430422 4.317394 12 H 5.100555 4.099361 2.069469 2.628442 5.001080 13 H 4.179845 3.088810 2.064304 3.255909 4.874103 14 Cl 2.668381 1.733868 4.033080 5.335211 4.725608 15 H 2.167417 1.090185 3.078472 4.077233 2.953479 16 H 2.775955 2.912982 2.758439 2.932344 1.084898 17 H 5.055984 4.969526 2.124321 1.076800 3.949844 18 H 3.266236 2.928837 1.098019 2.137689 3.526764 6 7 8 9 10 6 C 0.000000 7 H 2.173355 0.000000 8 H 5.561815 6.479598 0.000000 9 H 2.127228 4.237519 4.964866 0.000000 10 H 1.093800 2.474880 6.589828 2.500509 0.000000 11 N 4.711584 4.937704 2.748213 5.166562 5.796539 12 H 5.540693 5.921532 2.539054 5.740952 6.624540 13 H 5.016442 4.807972 3.666510 5.819865 6.064348 14 Cl 4.060813 2.846046 6.046830 5.796322 4.780562 15 H 2.801630 3.133809 4.602746 3.931550 3.736708 16 H 2.136316 3.714277 3.526436 1.806062 3.108884 17 H 4.852756 5.683914 1.793978 4.305409 5.793186 18 H 3.777520 3.774326 3.117679 4.413205 4.804112 11 12 13 14 15 11 N 0.000000 12 H 1.011083 0.000000 13 H 1.012581 1.670753 0.000000 14 Cl 3.569083 4.440740 2.956174 0.000000 15 H 2.636629 3.396976 2.752085 2.384126 0.000000 16 H 3.370654 3.992413 4.043155 4.501330 2.596699 17 H 3.416263 3.700376 4.165904 5.923251 4.720684 18 H 2.120024 2.986094 2.361913 3.507745 3.004586 16 17 18 16 H 0.000000 17 H 3.075953 0.000000 18 H 2.772837 2.507972 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 -1.529982 -1.031730 -0.325235 2 6 0 -1.201438 0.070807 0.350021 3 6 0 2.039789 0.599011 -0.426704 4 6 0 3.206264 -0.058955 -0.420153 5 6 0 0.266793 -2.587309 0.366668 6 6 0 -0.997840 -2.359072 0.009786 7 1 0 -2.226753 -1.008601 -1.168972 8 1 0 3.985847 0.092172 0.306523 9 1 0 0.647845 -3.571462 0.598796 10 1 0 -1.727448 -3.169913 -0.071498 11 7 0 1.642746 1.498404 0.598178 12 1 0 2.390296 1.868838 1.169349 13 1 0 1.006994 2.229863 0.304738 14 17 0 -1.852437 1.608808 -0.115865 15 1 0 -0.528123 0.130740 1.205332 16 1 0 1.020223 -1.810787 0.446421 17 1 0 3.453744 -0.812640 -1.148309 18 1 0 1.268063 0.416704 -1.186210 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4715369 1.1049571 0.6674851 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 213.4499650126 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\1st optimise to minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000060 -0.000113 0.001761 Ang= -0.20 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) = 0.470621009161E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-08 -V/T= 1.0017 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 -0.000115488 -0.000191841 0.000029236 2 6 0.000040194 -0.000040338 0.000005171 3 6 -0.000001487 0.000204964 0.000163533 4 6 0.000029724 -0.000163377 -0.000178080 5 6 0.000303469 0.000016385 0.000106377 6 6 -0.000029565 0.000034567 -0.000009418 7 1 0.000031712 0.000032119 -0.000042261 8 1 0.000006414 -0.000021405 0.000070809 9 1 -0.000072086 0.000054146 -0.000051464 10 1 -0.000021631 -0.000001148 0.000021591 11 7 0.000048199 0.000052947 -0.000020535 12 1 -0.000024676 -0.000020690 0.000003313 13 1 0.000001560 0.000006683 0.000005138 14 17 -0.000005918 0.000020682 0.000008442 15 1 0.000008416 -0.000010427 0.000024852 16 1 -0.000196374 0.000043360 -0.000083621 17 1 0.000015625 -0.000013555 0.000057127 18 1 -0.000018090 -0.000003072 -0.000110210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303469 RMS 0.000083976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000189700 RMS 0.000037932 Search for a local minimum. Step number 56 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 46 47 48 49 50 51 52 53 54 55 56 DE= -1.27D-06 DEPred=-6.64D-07 R= 1.91D+00 TightC=F SS= 1.41D+00 RLast= 2.28D-02 DXNew= 3.6363D+00 6.8483D-02 Trust test= 1.91D+00 RLast= 2.28D-02 DXMaxT set to 2.16D+00 ITU= 1 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00030 0.00041 0.00095 0.00236 0.00386 Eigenvalues --- 0.00572 0.00881 0.01189 0.01802 0.02066 Eigenvalues --- 0.02166 0.02189 0.02323 0.02473 0.02923 Eigenvalues --- 0.03134 0.03502 0.04270 0.06193 0.06338 Eigenvalues --- 0.08495 0.10268 0.10432 0.12004 0.13224 Eigenvalues --- 0.15072 0.15755 0.16000 0.16137 0.16392 Eigenvalues --- 0.17233 0.18839 0.27524 0.29790 0.33604 Eigenvalues --- 0.33699 0.34131 0.35021 0.36191 0.36662 Eigenvalues --- 0.38098 0.44718 0.47292 0.47778 0.50912 Eigenvalues --- 0.65168 0.76206 0.87774 En-DIIS/RFO-DIIS IScMMF= 0 using points: 56 55 54 53 52 RFO step: Lambda=-3.10681026D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.71678 -2.18284 -0.01888 0.71829 -0.23334 Iteration 1 RMS(Cart)= 0.00366445 RMS(Int)= 0.00000795 Iteration 2 RMS(Cart)= 0.00000976 RMS(Int)= 0.00000559 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000559 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52085 0.00007 0.00004 0.00001 0.00005 2.52090 R2 2.77555 0.00010 -0.00005 0.00000 -0.00005 2.77550 R3 2.06829 -0.00005 0.00000 -0.00001 -0.00002 2.06828 R4 3.27654 -0.00002 0.00031 0.00000 0.00032 3.27685 R5 2.06015 0.00004 -0.00021 0.00001 -0.00020 2.05995 R6 5.53470 -0.00003 -0.01429 -0.00450 -0.01880 5.51590 R7 2.53084 -0.00019 0.00014 -0.00003 0.00010 2.53094 R8 2.68377 0.00002 0.00002 0.00002 0.00004 2.68381 R9 5.81747 0.00002 -0.01210 -0.00122 -0.01332 5.80415 R10 2.07496 0.00002 0.00014 0.00001 0.00015 2.07511 R11 2.03411 -0.00002 0.00000 -0.00003 -0.00003 2.03408 R12 5.54133 0.00006 0.00378 0.00390 0.00769 5.54901 R13 2.03486 0.00002 -0.00003 0.00000 -0.00002 2.03483 R14 2.52033 0.00010 -0.00008 0.00007 0.00000 2.52032 R15 2.04199 0.00009 -0.00013 -0.00002 -0.00014 2.04184 R16 2.05016 -0.00016 0.00045 -0.00011 0.00034 2.05050 R17 7.46412 -0.00002 -0.00061 0.00258 0.00196 7.46608 R18 2.06698 0.00001 -0.00010 -0.00002 -0.00012 2.06686 R19 1.91067 -0.00003 -0.00002 0.00002 -0.00001 1.91066 R20 1.91350 -0.00001 0.00004 0.00001 0.00005 1.91355 A1 2.14388 -0.00008 -0.00005 0.00001 -0.00004 2.14384 A2 2.12886 0.00003 -0.00008 -0.00001 -0.00008 2.12878 A3 2.01041 0.00005 0.00013 0.00000 0.00013 2.01054 A4 2.09977 0.00000 -0.00024 -0.00001 -0.00024 2.09953 A5 2.20768 -0.00001 0.00057 -0.00005 0.00052 2.20820 A6 1.61057 0.00002 0.00362 0.00008 0.00370 1.61427 A7 1.97570 0.00000 -0.00034 0.00006 -0.00028 1.97542 A8 1.64174 0.00001 -0.00270 0.00005 -0.00266 1.63908 A9 1.45481 -0.00004 -0.00186 -0.00001 -0.00187 1.45293 A10 2.15448 -0.00003 0.00009 -0.00002 0.00006 2.15454 A11 2.27734 0.00004 0.00081 0.00101 0.00182 2.27915 A12 2.13408 0.00004 0.00021 -0.00004 0.00017 2.13425 A13 1.02459 0.00002 0.00213 0.00075 0.00288 1.02746 A14 1.99087 -0.00001 -0.00030 0.00006 -0.00024 1.99063 A15 1.32346 -0.00006 -0.00282 -0.00149 -0.00431 1.31915 A16 2.17139 0.00001 0.00001 0.00007 0.00009 2.17147 A17 1.20857 0.00000 -0.00008 -0.00058 -0.00068 1.20789 A18 2.14211 0.00002 0.00013 -0.00008 0.00005 2.14216 A19 2.00898 0.00002 -0.00094 0.00118 0.00025 2.00923 A20 1.96962 -0.00003 -0.00014 0.00000 -0.00014 1.96948 A21 1.52380 0.00002 0.00096 -0.00043 0.00055 1.52435 A22 2.15043 -0.00004 0.00073 -0.00008 0.00064 2.15108 A23 2.15999 0.00001 -0.00087 0.00001 -0.00086 2.15913 A24 2.19635 -0.00001 -0.00276 -0.00093 -0.00370 2.19265 A25 1.97273 0.00003 0.00015 0.00007 0.00021 1.97294 A26 1.77938 0.00004 -0.00033 0.00069 0.00036 1.77974 A27 0.54769 0.00000 0.00462 0.00015 0.00478 0.55247 A28 2.16426 0.00002 -0.00084 0.00004 -0.00080 2.16346 A29 1.99468 -0.00001 0.00057 -0.00005 0.00052 1.99520 A30 2.12412 -0.00002 0.00026 0.00001 0.00028 2.12441 A31 2.01860 0.00000 -0.00001 0.00000 -0.00001 2.01859 A32 2.00851 0.00000 -0.00006 -0.00008 -0.00014 2.00837 A33 1.94256 0.00000 -0.00003 -0.00004 -0.00007 1.94249 A34 1.67862 0.00003 0.00181 -0.00018 0.00163 1.68025 A35 2.74817 0.00002 -0.00598 -0.00047 -0.00645 2.74172 A36 1.44010 -0.00004 0.00064 0.00050 0.00114 1.44124 A37 1.82286 0.00006 0.00305 0.00159 0.00465 1.82751 D1 3.12701 -0.00002 -0.00119 0.00008 -0.00111 3.12591 D2 -0.00532 0.00000 -0.00049 -0.00007 -0.00056 -0.00588 D3 1.45059 -0.00004 -0.00016 -0.00002 -0.00018 1.45041 D4 -0.02318 -0.00001 -0.00042 0.00001 -0.00041 -0.02359 D5 3.12767 0.00000 0.00028 -0.00014 0.00013 3.12781 D6 -1.69960 -0.00003 0.00061 -0.00009 0.00051 -1.69908 D7 -0.70439 0.00001 0.00493 0.00046 0.00540 -0.69899 D8 2.45344 0.00002 0.00517 0.00053 0.00570 2.45914 D9 2.44526 0.00000 0.00421 0.00053 0.00475 2.45001 D10 -0.68009 0.00001 0.00445 0.00060 0.00505 -0.67504 D11 1.56930 0.00000 0.00219 0.00053 0.00272 1.57202 D12 -1.56360 0.00001 0.00285 0.00039 0.00323 -1.56037 D13 0.03491 0.00000 -0.00087 0.00043 -0.00044 0.03446 D14 -2.30812 0.00000 0.00245 -0.00121 0.00124 -2.30688 D15 1.87007 0.00000 0.00254 -0.00121 0.00134 1.87141 D16 -0.10062 0.00000 0.00267 -0.00126 0.00141 -0.09921 D17 -0.09866 -0.00002 -0.00050 0.00004 -0.00046 -0.09912 D18 1.76678 0.00001 -0.00170 0.00112 -0.00058 1.76620 D19 3.02940 0.00003 -0.00056 0.00014 -0.00043 3.02897 D20 -1.41189 -0.00004 -0.00390 -0.00146 -0.00536 -1.41724 D21 0.45355 -0.00001 -0.00510 -0.00037 -0.00547 0.44808 D22 1.71618 0.00000 -0.00396 -0.00136 -0.00532 1.71086 D23 3.14148 -0.00002 -0.00042 0.00007 -0.00035 3.14113 D24 -1.27626 0.00000 -0.00162 0.00116 -0.00047 -1.27673 D25 -0.01364 0.00002 -0.00048 0.00017 -0.00031 -0.01395 D26 0.35465 -0.00002 -0.00013 0.00001 -0.00012 0.35454 D27 2.65931 -0.00003 -0.00025 -0.00014 -0.00038 2.65892 D28 2.45948 0.00005 0.00172 0.00158 0.00329 2.46277 D29 -1.51905 0.00004 0.00159 0.00143 0.00302 -1.51603 D30 -2.87818 -0.00001 -0.00017 -0.00003 -0.00020 -2.87838 D31 -0.57352 -0.00002 -0.00030 -0.00017 -0.00047 -0.57399 D32 -2.19979 -0.00001 0.00452 -0.00004 0.00448 -2.19531 D33 2.17729 0.00003 0.00321 -0.00018 0.00302 2.18031 D34 -0.09551 0.00000 0.00259 -0.00114 0.00146 -0.09405 D35 2.29198 0.00003 -0.00158 0.00078 -0.00081 2.29117 D36 -0.75957 0.00002 -0.00153 0.00081 -0.00072 -0.76029 D37 0.03645 0.00000 -0.00087 0.00048 -0.00040 0.03605 D38 1.77787 0.00001 0.00437 -0.00171 0.00266 1.78053 D39 -2.42261 0.00002 0.00451 -0.00202 0.00249 -2.42012 D40 -0.43234 0.00000 0.00468 -0.00204 0.00265 -0.42969 D41 -1.05733 -0.00001 -0.00036 0.00124 0.00088 -1.05644 D42 2.07215 0.00002 -0.00042 0.00133 0.00092 2.07307 D43 0.04451 0.00000 0.00020 0.00023 0.00042 0.04493 D44 -3.12799 0.00001 0.00054 0.00010 0.00065 -3.12734 D45 -0.00379 0.00000 0.00029 0.00003 0.00032 -0.00347 D46 0.00438 0.00000 0.00087 -0.00022 0.00065 0.00503 D47 3.12858 -0.00001 0.00062 -0.00029 0.00033 3.12890 D48 -0.66541 0.00000 -0.00415 -0.00026 -0.00440 -0.66981 D49 2.45879 -0.00001 -0.00440 -0.00033 -0.00473 2.45406 D50 -1.60951 0.00004 -0.00110 0.00263 0.00153 -1.60798 D51 1.52370 0.00003 -0.00080 0.00234 0.00153 1.52523 D52 0.22091 0.00000 -0.00396 0.00085 -0.00308 0.21784 D53 1.47054 0.00004 0.00555 0.00023 0.00577 1.47631 D54 -2.23804 0.00001 0.00219 -0.00018 0.00201 -2.23603 D55 -0.23282 0.00000 0.00061 -0.00132 -0.00068 -0.23349 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.013937 0.001800 NO RMS Displacement 0.003664 0.001200 NO Predicted change in Energy=-9.577458D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.667646 -0.802114 -0.479534 2 6 0 0.640477 -0.927812 -0.708845 3 6 0 2.113955 0.636459 1.886398 4 6 0 2.078551 1.819744 2.512778 5 6 0 -0.869045 1.638525 -0.123223 6 6 0 -1.371031 0.484428 -0.564609 7 1 0 -1.295580 -1.660169 -0.220037 8 1 0 2.832663 2.581776 2.416681 9 1 0 -1.402051 2.576686 -0.180082 10 1 0 -2.367090 0.424402 -1.012406 11 7 0 3.099172 0.289312 0.924197 12 1 0 3.951058 0.833073 0.954119 13 1 0 3.297370 -0.701013 0.851103 14 17 0 1.408569 -2.475989 -0.567205 15 1 0 1.330663 -0.129813 -0.982909 16 1 0 0.109411 1.733140 0.336197 17 1 0 1.271536 2.110024 3.163881 18 1 0 1.324451 -0.116630 2.010360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334005 0.000000 3 C 3.924848 3.369477 0.000000 4 C 4.834218 4.471686 1.339315 0.000000 5 C 2.474719 3.034418 3.733765 3.958492 0.000000 6 C 1.468734 2.461989 4.263294 4.811755 1.333698 7 H 1.094486 2.126875 4.619145 5.564425 3.327565 8 H 5.664887 5.185731 2.140561 1.076389 4.587318 9 H 3.470636 4.090601 4.516317 4.465315 1.080498 10 H 2.162499 3.311508 5.341142 5.842741 2.123412 11 N 4.165403 3.192710 1.420209 2.430530 4.320209 12 H 5.105058 4.101965 2.069480 2.628539 5.004279 13 H 4.183559 3.089330 2.064253 3.255902 4.876655 14 Cl 2.668372 1.734036 4.025553 5.328085 4.723756 15 H 2.167629 1.090078 3.071423 4.071846 2.950389 16 H 2.774301 2.907716 2.761164 2.936411 1.085079 17 H 5.051282 4.962328 2.124388 1.076787 3.950880 18 H 3.261581 2.918889 1.098101 2.137904 3.527629 6 7 8 9 10 6 C 0.000000 7 H 2.173412 0.000000 8 H 5.563992 6.479875 0.000000 9 H 2.127526 4.238381 4.967495 0.000000 10 H 1.093737 2.474150 6.591687 2.501278 0.000000 11 N 4.715647 4.942023 2.748441 5.168415 5.800750 12 H 5.545513 5.926391 2.539263 5.743028 6.629723 13 H 5.020306 4.812744 3.666565 5.821616 6.068388 14 Cl 4.060819 2.845787 6.042567 5.794737 4.781848 15 H 2.802038 3.133866 4.600645 3.929045 3.739171 16 H 2.135987 3.714559 3.530538 1.806276 3.108792 17 H 4.850501 5.679379 1.793872 4.306731 5.789845 18 H 3.775892 3.771173 3.117883 4.414272 4.801802 11 12 13 14 15 11 N 0.000000 12 H 1.011079 0.000000 13 H 1.012606 1.670731 0.000000 14 Cl 3.567816 4.441685 2.954607 0.000000 15 H 2.634452 3.397895 2.749146 2.383993 0.000000 16 H 3.371802 3.993769 4.043923 4.496745 2.588839 17 H 3.416347 3.700471 4.165919 5.913653 4.713410 18 H 2.119947 2.986075 2.361735 3.495353 2.993304 16 17 18 16 H 0.000000 17 H 3.080320 0.000000 18 H 2.775030 2.508266 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 -1.536336 -1.024597 -0.324735 2 6 0 -1.199043 0.076000 0.349423 3 6 0 2.039518 0.590185 -0.425631 4 6 0 3.202460 -0.074143 -0.425304 5 6 0 0.250883 -2.589526 0.368864 6 6 0 -1.011898 -2.355201 0.009384 7 1 0 -2.234524 -0.997018 -1.167155 8 1 0 3.986428 0.072074 0.297626 9 1 0 0.627802 -3.575421 0.599992 10 1 0 -1.744978 -3.162487 -0.075135 11 7 0 1.652055 1.490486 0.602146 12 1 0 2.404206 1.856101 1.170367 13 1 0 1.019184 2.225894 0.312282 14 17 0 -1.840267 1.618231 -0.116659 15 1 0 -0.523786 0.132306 1.203314 16 1 0 1.006897 -1.815602 0.451814 17 1 0 3.442343 -0.828531 -1.155253 18 1 0 1.263082 0.413049 -1.181671 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4697164 1.1070151 0.6680882 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 213.4705093221 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\1st optimise to minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000076 -0.000173 0.002729 Ang= -0.31 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) = 0.470600781546E-01 A.U. after 10 cycles NFock= 9 Conv=0.87D-08 -V/T= 1.0017 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 -0.000114101 -0.000197432 0.000010248 2 6 0.000043972 -0.000181693 0.000045508 3 6 -0.000026121 0.000261201 0.000199198 4 6 0.000031845 -0.000245279 -0.000216048 5 6 0.000412820 0.000040262 0.000154469 6 6 -0.000031260 0.000016470 -0.000002719 7 1 0.000028192 0.000027675 -0.000051180 8 1 0.000012591 -0.000022436 0.000055003 9 1 -0.000087638 0.000056009 -0.000072012 10 1 -0.000024705 -0.000004857 0.000018667 11 7 0.000055188 0.000050727 -0.000012573 12 1 -0.000021657 -0.000016380 0.000004462 13 1 0.000008409 0.000009930 0.000010611 14 17 -0.000030997 0.000061816 -0.000012076 15 1 0.000010126 0.000034286 -0.000020482 16 1 -0.000271051 0.000098563 -0.000079819 17 1 0.000008382 -0.000025384 0.000063997 18 1 -0.000003996 0.000036520 -0.000095251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000412820 RMS 0.000109358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000255216 RMS 0.000050078 Search for a local minimum. Step number 57 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 46 47 48 49 50 51 52 53 54 55 56 57 DE= -2.02D-06 DEPred=-9.58D-07 R= 2.11D+00 TightC=F SS= 1.41D+00 RLast= 3.39D-02 DXNew= 3.6363D+00 1.0169D-01 Trust test= 2.11D+00 RLast= 3.39D-02 DXMaxT set to 2.16D+00 ITU= 1 1 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00030 0.00041 0.00084 0.00140 0.00387 Eigenvalues --- 0.00573 0.00822 0.01215 0.01855 0.02069 Eigenvalues --- 0.02157 0.02196 0.02275 0.02436 0.02908 Eigenvalues --- 0.03051 0.03491 0.04472 0.06164 0.06333 Eigenvalues --- 0.08481 0.10297 0.10774 0.12068 0.13249 Eigenvalues --- 0.14938 0.15919 0.16005 0.16147 0.16393 Eigenvalues --- 0.17253 0.18535 0.27322 0.30168 0.33486 Eigenvalues --- 0.33729 0.34301 0.35047 0.36385 0.36711 Eigenvalues --- 0.37975 0.44720 0.47096 0.47694 0.50579 Eigenvalues --- 0.65928 0.75712 0.87913 En-DIIS/RFO-DIIS IScMMF= 0 using points: 57 56 55 54 53 RFO step: Lambda=-4.79578761D-07. DidBck=F Rises=F RFO-DIIS coefs: 5.18628 -8.09095 3.03327 1.99734 -1.12594 Iteration 1 RMS(Cart)= 0.00783857 RMS(Int)= 0.00005604 Iteration 2 RMS(Cart)= 0.00004259 RMS(Int)= 0.00003128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52090 0.00006 0.00007 0.00005 0.00012 2.52103 R2 2.77550 0.00012 0.00002 0.00002 0.00003 2.77553 R3 2.06828 -0.00005 -0.00015 0.00003 -0.00012 2.06816 R4 3.27685 -0.00007 0.00049 -0.00014 0.00036 3.27721 R5 2.05995 0.00009 -0.00023 0.00000 -0.00023 2.05972 R6 5.51590 0.00000 -0.03906 -0.00082 -0.03987 5.47603 R7 2.53094 -0.00026 -0.00004 0.00003 -0.00001 2.53093 R8 2.68381 0.00002 0.00015 0.00001 0.00016 2.68396 R9 5.80415 0.00005 -0.01821 0.00231 -0.01591 5.78824 R10 2.07511 0.00001 0.00032 -0.00007 0.00026 2.07537 R11 2.03408 -0.00001 -0.00014 0.00002 -0.00012 2.03396 R12 5.54901 0.00005 0.01921 0.00872 0.02791 5.57692 R13 2.03483 0.00003 0.00011 0.00001 0.00015 2.03498 R14 2.52032 0.00015 0.00016 -0.00014 0.00001 2.52034 R15 2.04184 0.00010 -0.00003 0.00006 0.00003 2.04187 R16 2.05050 -0.00022 -0.00012 0.00006 -0.00008 2.05042 R17 7.46608 -0.00004 0.00713 0.01133 0.01849 7.48457 R18 2.06686 0.00002 -0.00017 0.00004 -0.00014 2.06673 R19 1.91066 -0.00003 0.00000 0.00001 0.00001 1.91068 R20 1.91355 -0.00001 0.00011 0.00003 0.00015 1.91369 A1 2.14384 -0.00009 -0.00019 -0.00008 -0.00027 2.14358 A2 2.12878 0.00004 -0.00002 0.00002 0.00000 2.12878 A3 2.01054 0.00005 0.00021 0.00006 0.00027 2.01081 A4 2.09953 0.00002 -0.00045 0.00011 -0.00036 2.09918 A5 2.20820 -0.00003 0.00079 -0.00012 0.00068 2.20888 A6 1.61427 0.00003 0.00379 0.00061 0.00440 1.61867 A7 1.97542 0.00001 -0.00035 0.00001 -0.00033 1.97509 A8 1.63908 0.00003 -0.00255 -0.00040 -0.00295 1.63613 A9 1.45293 -0.00005 -0.00170 -0.00029 -0.00199 1.45094 A10 2.15454 -0.00005 0.00009 0.00012 0.00016 2.15470 A11 2.27915 0.00005 0.00641 0.00273 0.00912 2.28828 A12 2.13425 0.00004 -0.00001 0.00014 0.00020 2.13445 A13 1.02746 0.00003 0.00614 -0.00058 0.00556 1.03302 A14 1.99063 0.00001 -0.00011 -0.00025 -0.00037 1.99026 A15 1.31915 -0.00006 -0.01109 -0.00169 -0.01277 1.30639 A16 2.17147 0.00000 0.00054 -0.00015 0.00040 2.17188 A17 1.20789 0.00001 -0.00293 -0.00209 -0.00496 1.20292 A18 2.14216 0.00003 -0.00013 0.00012 -0.00004 2.14212 A19 2.00923 0.00001 0.00563 0.00164 0.00724 2.01646 A20 1.96948 -0.00002 -0.00041 0.00003 -0.00036 1.96912 A21 1.52435 0.00003 -0.00156 0.00060 -0.00098 1.52337 A22 2.15108 -0.00005 0.00003 0.00005 0.00008 2.15116 A23 2.15913 0.00000 -0.00056 0.00001 -0.00048 2.15865 A24 2.19265 -0.00003 -0.00739 -0.00021 -0.00761 2.18503 A25 1.97294 0.00005 0.00052 -0.00005 0.00040 1.97335 A26 1.77974 0.00006 0.00338 0.00113 0.00455 1.78429 A27 0.55247 -0.00001 0.00567 -0.00127 0.00438 0.55685 A28 2.16346 0.00004 -0.00066 0.00003 -0.00062 2.16284 A29 1.99520 -0.00002 0.00038 0.00007 0.00044 1.99564 A30 2.12441 -0.00002 0.00027 -0.00009 0.00018 2.12458 A31 2.01859 -0.00001 -0.00015 -0.00018 -0.00033 2.01826 A32 2.00837 0.00000 -0.00049 0.00006 -0.00043 2.00794 A33 1.94249 0.00000 -0.00036 -0.00005 -0.00041 1.94208 A34 1.68025 0.00003 0.00067 0.00010 0.00074 1.68099 A35 2.74172 0.00003 -0.00838 0.00137 -0.00699 2.73473 A36 1.44124 -0.00005 0.00350 -0.00068 0.00281 1.44405 A37 1.82751 0.00008 0.01196 0.00183 0.01382 1.84133 D1 3.12591 -0.00001 -0.00105 -0.00029 -0.00133 3.12458 D2 -0.00588 -0.00002 -0.00095 -0.00029 -0.00123 -0.00711 D3 1.45041 -0.00006 -0.00028 -0.00019 -0.00047 1.44994 D4 -0.02359 0.00000 -0.00073 -0.00015 -0.00088 -0.02447 D5 3.12781 -0.00001 -0.00063 -0.00015 -0.00078 3.12703 D6 -1.69908 -0.00005 0.00004 -0.00006 -0.00002 -1.69911 D7 -0.69899 0.00001 0.00687 -0.00093 0.00594 -0.69306 D8 2.45914 0.00002 0.00727 -0.00119 0.00607 2.46521 D9 2.45001 0.00000 0.00657 -0.00106 0.00552 2.45553 D10 -0.67504 0.00001 0.00697 -0.00131 0.00565 -0.66939 D11 1.57202 0.00000 0.00414 0.00080 0.00495 1.57697 D12 -1.56037 0.00000 0.00424 0.00080 0.00505 -1.55532 D13 0.03446 0.00000 0.00077 0.00023 0.00101 0.03547 D14 -2.30688 0.00002 -0.00264 -0.00058 -0.00324 -2.31012 D15 1.87141 0.00000 -0.00233 -0.00072 -0.00307 1.86833 D16 -0.09921 -0.00001 -0.00223 -0.00076 -0.00300 -0.10221 D17 -0.09912 -0.00001 -0.00118 0.00001 -0.00116 -0.10029 D18 1.76620 0.00002 0.00386 0.00080 0.00467 1.77086 D19 3.02897 0.00004 -0.00047 -0.00013 -0.00058 3.02839 D20 -1.41724 -0.00004 -0.01275 -0.00052 -0.01329 -1.43054 D21 0.44808 -0.00002 -0.00771 0.00027 -0.00746 0.44061 D22 1.71086 0.00001 -0.01204 -0.00066 -0.01272 1.69814 D23 3.14113 -0.00003 -0.00077 -0.00018 -0.00097 3.14016 D24 -1.27673 0.00000 0.00427 0.00061 0.00486 -1.27187 D25 -0.01395 0.00002 -0.00007 -0.00033 -0.00040 -0.01435 D26 0.35454 -0.00004 -0.00085 -0.00129 -0.00213 0.35240 D27 2.65892 -0.00005 -0.00209 -0.00149 -0.00358 2.65535 D28 2.46277 0.00006 0.00957 0.00182 0.01137 2.47413 D29 -1.51603 0.00005 0.00833 0.00162 0.00992 -1.50611 D30 -2.87838 -0.00001 -0.00122 -0.00108 -0.00228 -2.88066 D31 -0.57399 -0.00002 -0.00246 -0.00129 -0.00372 -0.57772 D32 -2.19531 -0.00002 0.00632 0.00001 0.00639 -2.18892 D33 2.18031 0.00004 0.00412 0.00118 0.00529 2.18560 D34 -0.09405 -0.00001 -0.00171 -0.00066 -0.00235 -0.09641 D35 2.29117 0.00004 0.00195 0.00255 0.00458 2.29575 D36 -0.76029 0.00002 0.00231 0.00235 0.00473 -0.75556 D37 0.03605 0.00001 0.00100 0.00028 0.00130 0.03735 D38 1.78053 0.00001 -0.00258 -0.00007 -0.00266 1.77787 D39 -2.42012 0.00001 -0.00390 -0.00120 -0.00509 -2.42521 D40 -0.42969 0.00000 -0.00423 -0.00061 -0.00482 -0.43451 D41 -1.05644 -0.00003 0.00597 0.00205 0.00801 -1.04844 D42 2.07307 0.00001 0.00661 0.00193 0.00853 2.08160 D43 0.04493 -0.00001 0.00120 -0.00015 0.00109 0.04602 D44 -3.12734 0.00001 0.00023 -0.00055 -0.00034 -3.12768 D45 -0.00347 0.00000 -0.00020 -0.00027 -0.00048 -0.00395 D46 0.00503 0.00000 -0.00055 0.00011 -0.00046 0.00457 D47 3.12890 -0.00002 -0.00097 0.00039 -0.00060 3.12830 D48 -0.66981 0.00001 -0.00612 0.00173 -0.00438 -0.67419 D49 2.45406 0.00000 -0.00654 0.00200 -0.00452 2.44954 D50 -1.60798 0.00006 0.01173 0.00117 0.01288 -1.59510 D51 1.52523 0.00005 0.01102 0.00177 0.01277 1.53800 D52 0.21784 0.00001 -0.00006 0.00042 0.00021 0.21804 D53 1.47631 0.00004 0.00793 -0.00038 0.00753 1.48384 D54 -2.23603 0.00001 0.00252 0.00128 0.00375 -2.23228 D55 -0.23349 0.00001 -0.00503 -0.00008 -0.00527 -0.23876 Item Value Threshold Converged? Maximum Force 0.000255 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.033762 0.001800 NO RMS Displacement 0.007840 0.001200 NO Predicted change in Energy=-3.125253D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.670720 -0.802159 -0.476148 2 6 0 0.638052 -0.927085 -0.702537 3 6 0 2.115909 0.636693 1.881032 4 6 0 2.081011 1.814109 2.518390 5 6 0 -0.871254 1.639836 -0.131512 6 6 0 -1.374866 0.483685 -0.565634 7 1 0 -1.298220 -1.660136 -0.215611 8 1 0 2.838311 2.574337 2.434548 9 1 0 -1.404096 2.577915 -0.191476 10 1 0 -2.372339 0.421454 -1.009795 11 7 0 3.105030 0.295213 0.920687 12 1 0 3.957681 0.837249 0.959143 13 1 0 3.302345 -0.694935 0.841943 14 17 0 1.407288 -2.474236 -0.553772 15 1 0 1.328292 -0.129787 -0.978019 16 1 0 0.108568 1.735921 0.324578 17 1 0 1.271178 2.101060 3.167596 18 1 0 1.323262 -0.115104 1.993452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334070 0.000000 3 C 3.923251 3.362185 0.000000 4 C 4.835715 4.468852 1.339310 0.000000 5 C 2.474333 3.032022 3.738953 3.970922 0.000000 6 C 1.468749 2.461881 4.265572 4.819162 1.333706 7 H 1.094423 2.126879 4.618183 5.564562 3.328541 8 H 5.673286 5.190606 2.140726 1.076327 4.606390 9 H 3.470415 4.088591 4.522617 4.480262 1.080514 10 H 2.162756 3.312917 5.342993 5.849778 2.123462 11 N 4.172729 3.196068 1.420292 2.430702 4.327351 12 H 5.115644 4.110229 2.069353 2.628192 5.015205 13 H 4.187374 3.088327 2.064114 3.255369 4.880337 14 Cl 2.668330 1.734224 4.013514 5.318081 4.721826 15 H 2.167951 1.089957 3.063005 4.070650 2.947226 16 H 2.773139 2.902916 2.767719 2.951179 1.085035 17 H 5.047427 4.954638 2.124427 1.076866 3.960664 18 H 3.247604 2.897788 1.098238 2.138132 3.522951 6 7 8 9 10 6 C 0.000000 7 H 2.173560 0.000000 8 H 5.578780 6.485753 0.000000 9 H 2.127592 4.239442 4.989392 0.000000 10 H 1.093665 2.473353 6.606760 2.501493 0.000000 11 N 4.723785 4.950069 2.749057 5.174925 5.808982 12 H 5.557518 5.936453 2.539150 5.753476 6.642195 13 H 5.024611 4.818219 3.666041 5.824953 6.072667 14 Cl 4.060767 2.845503 6.038707 5.793045 4.783153 15 H 2.802405 3.133976 4.608476 3.926353 3.741597 16 H 2.135685 3.715382 3.550551 1.806493 3.108581 17 H 4.853294 5.674019 1.793672 4.320630 5.791967 18 H 3.766612 3.760220 3.118178 4.411887 4.792165 11 12 13 14 15 11 N 0.000000 12 H 1.011086 0.000000 13 H 1.012683 1.670565 0.000000 14 Cl 3.567382 4.445149 2.950453 0.000000 15 H 2.634864 3.406088 2.743817 2.383835 0.000000 16 H 3.377835 4.003243 4.046842 4.492616 2.581734 17 H 3.416532 3.700241 4.165560 5.899190 4.708084 18 H 2.119877 2.986123 2.361979 3.472883 2.971511 16 17 18 16 H 0.000000 17 H 3.093176 0.000000 18 H 2.772529 2.508528 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 -1.550590 -1.007223 -0.324991 2 6 0 -1.196080 0.088478 0.348439 3 6 0 2.041475 0.567458 -0.421694 4 6 0 3.199096 -0.105937 -0.435953 5 6 0 0.213400 -2.595909 0.372676 6 6 0 -1.044988 -2.345184 0.008852 7 1 0 -2.249291 -0.969488 -1.166510 8 1 0 3.993743 0.034404 0.276310 9 1 0 0.577038 -3.586754 0.603986 10 1 0 -1.787884 -3.142896 -0.079829 11 7 0 1.673696 1.470631 0.610897 12 1 0 2.435636 1.828665 1.170856 13 1 0 1.045523 2.212754 0.327737 14 17 0 -1.814178 1.640028 -0.118657 15 1 0 -0.519703 0.135607 1.201843 16 1 0 0.978487 -1.831400 0.459105 17 1 0 3.423718 -0.862438 -1.168683 18 1 0 1.254014 0.396568 -1.167904 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4657899 1.1092471 0.6685588 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 213.4690465300 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\1st optimise to minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.000214 -0.000213 0.006256 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) = 0.470544097675E-01 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 1.0017 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 -0.000063127 -0.000126937 -0.000018282 2 6 0.000013409 -0.000364993 0.000081260 3 6 -0.000065628 0.000286109 0.000207291 4 6 -0.000015572 -0.000295154 -0.000165359 5 6 0.000396265 0.000074493 0.000166149 6 6 -0.000008161 -0.000047912 -0.000003492 7 1 0.000016027 0.000009661 -0.000037950 8 1 0.000030128 -0.000012886 0.000005999 9 1 -0.000076018 0.000050550 -0.000060267 10 1 -0.000031173 -0.000007519 -0.000003326 11 7 0.000060123 0.000025800 0.000001647 12 1 -0.000003821 -0.000006901 0.000000893 13 1 0.000006689 0.000016364 0.000010302 14 17 -0.000058131 0.000114595 -0.000037777 15 1 0.000006499 0.000091883 -0.000052495 16 1 -0.000257444 0.000155521 -0.000065408 17 1 0.000020201 -0.000044584 0.000043171 18 1 0.000029735 0.000081910 -0.000072357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396265 RMS 0.000118518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000281218 RMS 0.000055976 Search for a local minimum. Step number 58 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 46 47 48 49 50 51 52 53 54 55 56 57 58 DE= -5.67D-06 DEPred=-3.13D-06 R= 1.81D+00 TightC=F SS= 1.41D+00 RLast= 7.35D-02 DXNew= 3.6363D+00 2.2060D-01 Trust test= 1.81D+00 RLast= 7.35D-02 DXMaxT set to 2.16D+00 ITU= 1 1 1 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00030 0.00032 0.00058 0.00102 0.00388 Eigenvalues --- 0.00576 0.00795 0.01223 0.01872 0.02084 Eigenvalues --- 0.02143 0.02204 0.02227 0.02428 0.02813 Eigenvalues --- 0.03035 0.03498 0.04577 0.06163 0.06319 Eigenvalues --- 0.08488 0.10130 0.11329 0.12049 0.13305 Eigenvalues --- 0.14603 0.15909 0.16105 0.16263 0.16394 Eigenvalues --- 0.17250 0.18237 0.27003 0.29979 0.32991 Eigenvalues --- 0.33732 0.34034 0.35277 0.36099 0.36852 Eigenvalues --- 0.37121 0.44720 0.46804 0.47685 0.49840 Eigenvalues --- 0.66285 0.74751 0.82490 En-DIIS/RFO-DIIS IScMMF= 0 using points: 58 57 56 55 54 RFO step: Lambda=-7.15567827D-07. DidBck=F Rises=F RFO-DIIS coefs: 4.71975 -8.64472 6.18254 0.22851 -1.48608 Iteration 1 RMS(Cart)= 0.01835221 RMS(Int)= 0.00023255 Iteration 2 RMS(Cart)= 0.00022208 RMS(Int)= 0.00010812 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00010812 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52103 0.00002 0.00022 -0.00008 0.00019 2.52122 R2 2.77553 0.00011 0.00008 -0.00002 0.00003 2.77556 R3 2.06816 -0.00003 -0.00015 -0.00001 -0.00015 2.06801 R4 3.27721 -0.00013 0.00008 -0.00032 -0.00024 3.27697 R5 2.05972 0.00015 -0.00011 0.00013 0.00002 2.05974 R6 5.47603 0.00003 -0.06938 -0.00257 -0.07184 5.40419 R7 2.53093 -0.00028 -0.00017 -0.00018 -0.00029 2.53064 R8 2.68396 0.00003 0.00039 0.00012 0.00051 2.68447 R9 5.78824 0.00007 -0.01217 -0.00321 -0.01544 5.77280 R10 2.07537 -0.00002 0.00025 -0.00007 0.00026 2.07563 R11 2.03396 0.00001 -0.00025 0.00007 -0.00017 2.03379 R12 5.57692 0.00003 0.08023 0.00315 0.08332 5.66024 R13 2.03498 0.00001 0.00051 -0.00025 0.00030 2.03528 R14 2.52034 0.00020 -0.00001 0.00025 0.00016 2.52050 R15 2.04187 0.00008 0.00027 0.00006 0.00033 2.04221 R16 2.05042 -0.00022 -0.00086 -0.00002 -0.00093 2.04949 R17 7.48457 -0.00006 0.07024 0.00313 0.07336 7.55793 R18 2.06673 0.00003 -0.00013 0.00015 0.00002 2.06675 R19 1.91068 -0.00001 0.00014 0.00004 0.00018 1.91086 R20 1.91369 -0.00002 0.00035 -0.00007 0.00028 1.91398 A1 2.14358 -0.00007 -0.00044 0.00009 -0.00031 2.14327 A2 2.12878 0.00002 0.00007 -0.00008 -0.00004 2.12874 A3 2.01081 0.00004 0.00037 0.00000 0.00034 2.01115 A4 2.09918 0.00004 -0.00033 0.00041 0.00002 2.09920 A5 2.20888 -0.00007 0.00039 -0.00061 -0.00019 2.20869 A6 1.61867 0.00003 0.00525 0.00172 0.00710 1.62578 A7 1.97509 0.00003 -0.00005 0.00019 0.00018 1.97527 A8 1.63613 0.00005 -0.00235 -0.00015 -0.00253 1.63360 A9 1.45094 -0.00007 -0.00208 -0.00203 -0.00419 1.44675 A10 2.15470 -0.00004 0.00030 0.00010 0.00013 2.15483 A11 2.28828 0.00006 0.02440 0.00119 0.02548 2.31376 A12 2.13445 0.00003 0.00033 -0.00017 0.00064 2.13509 A13 1.03302 0.00004 0.00851 0.00083 0.00942 1.04244 A14 1.99026 0.00001 -0.00062 0.00007 -0.00076 1.98950 A15 1.30639 -0.00006 -0.02782 -0.00165 -0.02941 1.27698 A16 2.17188 -0.00003 0.00064 -0.00006 0.00067 2.17255 A17 1.20292 0.00002 -0.01523 0.00013 -0.01499 1.18793 A18 2.14212 0.00003 -0.00009 -0.00014 -0.00033 2.14179 A19 2.01646 -0.00001 0.02147 -0.00160 0.01979 2.03625 A20 1.96912 0.00000 -0.00054 0.00020 -0.00033 1.96879 A21 1.52337 0.00003 -0.00308 0.00140 -0.00169 1.52168 A22 2.15116 -0.00003 -0.00112 0.00001 -0.00106 2.15009 A23 2.15865 -0.00002 0.00050 0.00022 0.00072 2.15937 A24 2.18503 -0.00004 -0.01390 -0.00190 -0.01582 2.16922 A25 1.97335 0.00005 0.00062 -0.00023 0.00034 1.97368 A26 1.78429 0.00006 0.01376 0.00041 0.01423 1.79853 A27 0.55685 -0.00001 -0.00025 0.00181 0.00159 0.55845 A28 2.16284 0.00005 0.00011 0.00040 0.00046 2.16330 A29 1.99564 -0.00003 0.00006 -0.00021 -0.00013 1.99551 A30 2.12458 -0.00002 -0.00016 -0.00019 -0.00033 2.12426 A31 2.01826 0.00000 -0.00109 0.00030 -0.00080 2.01747 A32 2.00794 0.00000 -0.00094 -0.00022 -0.00116 2.00678 A33 1.94208 0.00000 -0.00112 0.00001 -0.00111 1.94096 A34 1.68099 0.00003 -0.00120 0.00198 0.00064 1.68163 A35 2.73473 0.00003 -0.00372 -0.00250 -0.00630 2.72843 A36 1.44405 -0.00005 0.00441 -0.00068 0.00366 1.44771 A37 1.84133 0.00010 0.03011 0.00185 0.03203 1.87336 D1 3.12458 0.00000 -0.00090 0.00043 -0.00042 3.12416 D2 -0.00711 -0.00002 -0.00253 0.00079 -0.00173 -0.00884 D3 1.44994 -0.00008 -0.00124 -0.00045 -0.00168 1.44826 D4 -0.02447 0.00001 -0.00114 0.00023 -0.00090 -0.02537 D5 3.12703 -0.00001 -0.00277 0.00058 -0.00221 3.12482 D6 -1.69911 -0.00007 -0.00148 -0.00065 -0.00216 -1.70127 D7 -0.69306 0.00000 0.00470 0.00159 0.00625 -0.68681 D8 2.46521 0.00002 0.00420 0.00192 0.00608 2.47129 D9 2.45553 -0.00001 0.00493 0.00178 0.00670 2.46223 D10 -0.66939 0.00001 0.00443 0.00211 0.00653 -0.66286 D11 1.57697 0.00001 0.00994 0.00003 0.01006 1.58703 D12 -1.55532 -0.00001 0.00841 0.00036 0.00883 -1.54649 D13 0.03547 0.00001 0.00497 -0.00069 0.00426 0.03973 D14 -2.31012 0.00005 -0.01483 0.00277 -0.01218 -2.32229 D15 1.86833 0.00000 -0.01481 0.00219 -0.01270 1.85563 D16 -0.10221 -0.00002 -0.01497 0.00202 -0.01307 -0.11528 D17 -0.10029 0.00001 -0.00102 0.00015 -0.00085 -0.10113 D18 1.77086 0.00002 0.01607 -0.00173 0.01441 1.78528 D19 3.02839 0.00005 -0.00015 0.00034 0.00024 3.02863 D20 -1.43054 -0.00004 -0.02460 -0.00164 -0.02634 -1.45688 D21 0.44061 -0.00003 -0.00751 -0.00352 -0.01108 0.42953 D22 1.69814 0.00000 -0.02373 -0.00145 -0.02525 1.67289 D23 3.14016 -0.00002 -0.00101 0.00015 -0.00091 3.13925 D24 -1.27187 -0.00001 0.01608 -0.00173 0.01435 -1.25752 D25 -0.01435 0.00002 -0.00014 0.00034 0.00018 -0.01417 D26 0.35240 -0.00004 -0.00684 0.00122 -0.00561 0.34679 D27 2.65535 -0.00005 -0.01071 0.00131 -0.00938 2.64596 D28 2.47413 0.00006 0.02668 0.00300 0.02955 2.50368 D29 -1.50611 0.00005 0.02281 0.00309 0.02577 -1.48033 D30 -2.88066 -0.00001 -0.00681 0.00121 -0.00548 -2.88615 D31 -0.57772 -0.00002 -0.01068 0.00130 -0.00926 -0.58698 D32 -2.18892 -0.00002 0.00547 0.00331 0.00914 -2.17978 D33 2.18560 0.00003 0.00693 0.00298 0.00991 2.19551 D34 -0.09641 -0.00002 -0.01304 0.00191 -0.01102 -0.10743 D35 2.29575 0.00005 0.01843 -0.00029 0.01853 2.31428 D36 -0.75556 0.00003 0.01839 -0.00030 0.01843 -0.73713 D37 0.03735 0.00001 0.00579 -0.00071 0.00521 0.04256 D38 1.77787 0.00001 -0.01746 0.00016 -0.01723 1.76065 D39 -2.42521 -0.00002 -0.02549 0.00041 -0.02514 -2.45035 D40 -0.43451 -0.00001 -0.02418 0.00109 -0.02309 -0.45760 D41 -1.04844 -0.00004 0.02361 -0.00112 0.02238 -1.02606 D42 2.08160 0.00000 0.02439 -0.00096 0.02336 2.10496 D43 0.04602 -0.00001 0.00232 0.00014 0.00246 0.04849 D44 -3.12768 0.00002 -0.00256 0.00110 -0.00149 -3.12917 D45 -0.00395 0.00001 -0.00202 0.00074 -0.00131 -0.00525 D46 0.00457 0.00000 -0.00266 0.00040 -0.00237 0.00220 D47 3.12830 -0.00001 -0.00212 0.00004 -0.00219 3.12612 D48 -0.67419 0.00003 0.00015 -0.00154 -0.00134 -0.67553 D49 2.44954 0.00001 0.00069 -0.00191 -0.00115 2.44839 D50 -1.59510 0.00007 0.03683 0.00217 0.03901 -1.55609 D51 1.53800 0.00005 0.03673 0.00153 0.03820 1.57620 D52 0.21804 0.00001 0.00966 -0.00127 0.00814 0.22618 D53 1.48384 0.00003 0.00577 0.00394 0.00966 1.49349 D54 -2.23228 0.00001 0.00551 0.00180 0.00725 -2.22502 D55 -0.23876 0.00001 -0.01585 -0.00021 -0.01632 -0.25508 Item Value Threshold Converged? Maximum Force 0.000281 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.084517 0.001800 NO RMS Displacement 0.018356 0.001200 NO Predicted change in Energy=-2.080981D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.677671 -0.804110 -0.470126 2 6 0 0.632088 -0.928422 -0.691683 3 6 0 2.121297 0.641310 1.872460 4 6 0 2.094143 1.803743 2.536803 5 6 0 -0.880452 1.641543 -0.150881 6 6 0 -1.383406 0.480004 -0.571433 7 1 0 -1.304456 -1.661258 -0.205511 8 1 0 2.861257 2.556411 2.479272 9 1 0 -1.415263 2.577974 -0.221346 10 1 0 -2.381810 0.411950 -1.012667 11 7 0 3.115973 0.310005 0.913894 12 1 0 3.972545 0.844367 0.970730 13 1 0 3.307336 -0.680224 0.820850 14 17 0 1.403663 -2.472809 -0.528483 15 1 0 1.321337 -0.132121 -0.972517 16 1 0 0.098870 1.744323 0.303646 17 1 0 1.281139 2.085016 3.184794 18 1 0 1.318843 -0.103672 1.959063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334171 0.000000 3 C 3.925706 3.355090 0.000000 4 C 4.850307 4.474981 1.339157 0.000000 5 C 2.474724 3.030672 3.755645 4.012253 0.000000 6 C 1.468766 2.461776 4.275695 4.848377 1.333791 7 H 1.094341 2.126879 4.621208 5.574674 3.330354 8 H 5.702286 5.212314 2.140882 1.076235 4.664234 9 H 3.470507 4.087502 4.543340 4.530204 1.080689 10 H 2.162693 3.314092 5.352992 5.879624 2.123358 11 N 4.189092 3.206440 1.420561 2.430890 4.344900 12 H 5.139850 4.130987 2.069172 2.627048 5.044313 13 H 4.190734 3.083231 2.063740 3.253678 4.885943 14 Cl 2.668316 1.734097 3.997156 5.306754 4.720981 15 H 2.167949 1.089967 3.054836 4.081682 2.944291 16 H 2.774211 2.901477 2.787118 2.995269 1.084541 17 H 5.053951 4.952691 2.124234 1.077025 3.999484 18 H 3.221434 2.859773 1.098376 2.138483 3.512056 6 7 8 9 10 6 C 0.000000 7 H 2.173737 0.000000 8 H 5.624538 6.507684 0.000000 9 H 2.127217 4.240709 5.057907 0.000000 10 H 1.093677 2.471918 6.654479 2.500412 0.000000 11 N 4.741255 4.967809 2.749842 5.192740 5.826460 12 H 5.585449 5.958896 2.538061 5.784022 6.670733 13 H 5.028682 4.825399 3.664035 5.831378 6.076266 14 Cl 4.060628 2.845494 6.038561 5.792329 4.783938 15 H 2.801999 3.133903 4.638362 3.924009 3.743116 16 H 2.135745 3.718406 3.608825 1.806429 3.108322 17 H 4.876997 5.675741 1.793529 4.372114 5.816788 18 H 3.747831 3.740742 3.118606 4.406897 4.774083 11 12 13 14 15 11 N 0.000000 12 H 1.011183 0.000000 13 H 1.012832 1.670133 0.000000 14 Cl 3.571625 4.455385 2.942453 0.000000 15 H 2.640973 3.429088 2.731442 2.383855 0.000000 16 H 3.395965 4.032404 4.054650 4.492117 2.577607 17 H 3.416763 3.699318 4.164163 5.880238 4.711745 18 H 2.119713 2.986255 2.362635 3.436260 2.931719 16 17 18 16 H 0.000000 17 H 3.132865 0.000000 18 H 2.764747 2.508823 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 -1.584344 -0.964074 -0.327229 2 6 0 -1.192309 0.119249 0.345624 3 6 0 2.052541 0.511417 -0.411861 4 6 0 3.199985 -0.177511 -0.457585 5 6 0 0.121977 -2.611410 0.379180 6 6 0 -1.125155 -2.318341 0.008003 7 1 0 -2.281382 -0.902786 -1.168636 8 1 0 4.016072 -0.048316 0.232047 9 1 0 0.449544 -3.614488 0.612468 10 1 0 -1.893539 -3.090917 -0.086027 11 7 0 1.724932 1.419159 0.630574 12 1 0 2.506538 1.762305 1.172638 13 1 0 1.106070 2.174369 0.361320 14 17 0 -1.755696 1.690892 -0.123016 15 1 0 -0.516095 0.143176 1.200135 16 1 0 0.912301 -1.874205 0.469436 17 1 0 3.394190 -0.936506 -1.196634 18 1 0 1.242442 0.352111 -1.136287 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4573108 1.1092472 0.6678209 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 213.3646440777 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\1st optimise to minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999890 -0.000686 -0.000143 0.014840 Ang= -1.70 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) = 0.470446771823E-01 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 1.0017 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 0.000017108 -0.000007879 -0.000035721 2 6 -0.000049720 -0.000397032 0.000042750 3 6 -0.000034741 0.000220033 0.000108739 4 6 -0.000147959 -0.000261453 0.000015509 5 6 0.000124139 0.000031680 0.000126510 6 6 0.000039825 -0.000083050 0.000002824 7 1 -0.000001111 -0.000013974 0.000010843 8 1 0.000055930 0.000007236 -0.000055966 9 1 -0.000022694 0.000042587 -0.000018419 10 1 -0.000024130 0.000003464 -0.000044927 11 7 0.000049831 -0.000035567 0.000005494 12 1 -0.000006522 0.000001056 -0.000003373 13 1 0.000004078 0.000016502 -0.000002945 14 17 -0.000050819 0.000127757 -0.000042159 15 1 0.000012711 0.000100300 -0.000046184 16 1 -0.000071803 0.000158843 -0.000045865 17 1 0.000040392 -0.000034016 -0.000011503 18 1 0.000065486 0.000123514 -0.000005607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000397032 RMS 0.000092343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000196317 RMS 0.000042420 Search for a local minimum. Step number 59 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 49 50 51 52 53 54 55 56 57 58 59 DE= -9.73D-06 DEPred=-2.08D-06 R= 4.68D+00 TightC=F SS= 1.41D+00 RLast= 1.82D-01 DXNew= 3.6363D+00 5.4553D-01 Trust test= 4.68D+00 RLast= 1.82D-01 DXMaxT set to 2.16D+00 ITU= 1 1 1 1 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00022 0.00035 0.00063 0.00101 0.00388 Eigenvalues --- 0.00578 0.00772 0.01227 0.01816 0.02041 Eigenvalues --- 0.02140 0.02188 0.02219 0.02422 0.02748 Eigenvalues --- 0.03064 0.03519 0.04498 0.06149 0.06288 Eigenvalues --- 0.08394 0.09898 0.11178 0.11966 0.13303 Eigenvalues --- 0.14399 0.15810 0.16084 0.16195 0.16471 Eigenvalues --- 0.17216 0.18202 0.26736 0.29136 0.32665 Eigenvalues --- 0.33721 0.33853 0.35344 0.35752 0.36879 Eigenvalues --- 0.37036 0.44716 0.46719 0.47686 0.49379 Eigenvalues --- 0.65243 0.73987 0.78908 En-DIIS/RFO-DIIS IScMMF= 0 using points: 59 58 57 56 55 RFO step: Lambda=-3.94720976D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.81688 -1.59548 -0.43544 2.13047 -0.91643 Iteration 1 RMS(Cart)= 0.00988124 RMS(Int)= 0.00006923 Iteration 2 RMS(Cart)= 0.00005416 RMS(Int)= 0.00005102 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52122 -0.00003 0.00002 -0.00002 0.00001 2.52122 R2 2.77556 0.00006 -0.00001 0.00007 0.00005 2.77561 R3 2.06801 0.00001 0.00003 -0.00002 0.00002 2.06802 R4 3.27697 -0.00014 -0.00068 -0.00013 -0.00082 3.27615 R5 2.05974 0.00014 0.00032 0.00006 0.00038 2.06012 R6 5.40419 0.00006 -0.01284 0.00411 -0.00867 5.39552 R7 2.53064 -0.00020 -0.00024 -0.00005 -0.00026 2.53038 R8 2.68447 0.00004 0.00025 0.00004 0.00029 2.68476 R9 5.77280 0.00006 0.00716 0.00575 0.01290 5.78570 R10 2.07563 -0.00007 -0.00011 -0.00018 -0.00028 2.07535 R11 2.03379 0.00005 -0.00001 0.00006 0.00006 2.03385 R12 5.66024 -0.00001 0.04096 0.00844 0.04940 5.70964 R13 2.03528 -0.00003 0.00011 -0.00008 -0.00001 2.03528 R14 2.52050 0.00015 0.00009 0.00000 0.00006 2.52056 R15 2.04221 0.00005 0.00026 0.00003 0.00029 2.04249 R16 2.04949 -0.00009 -0.00074 0.00029 -0.00045 2.04904 R17 7.55793 -0.00004 0.04443 0.01447 0.05887 7.61679 R18 2.06675 0.00004 0.00019 0.00001 0.00021 2.06696 R19 1.91086 -0.00001 0.00015 -0.00006 0.00009 1.91095 R20 1.91398 -0.00002 0.00008 -0.00001 0.00007 1.91404 A1 2.14327 -0.00001 0.00011 -0.00038 -0.00028 2.14299 A2 2.12874 0.00000 -0.00005 0.00022 0.00018 2.12892 A3 2.01115 0.00001 -0.00007 0.00016 0.00010 2.01125 A4 2.09920 0.00006 0.00045 0.00038 0.00082 2.10002 A5 2.20869 -0.00007 -0.00101 -0.00030 -0.00134 2.20735 A6 1.62578 0.00002 0.00087 0.00036 0.00131 1.62709 A7 1.97527 0.00001 0.00058 -0.00008 0.00052 1.97579 A8 1.63360 0.00004 0.00158 -0.00096 0.00059 1.63419 A9 1.44675 -0.00005 -0.00131 -0.00006 -0.00138 1.44537 A10 2.15483 0.00001 -0.00008 0.00054 0.00052 2.15535 A11 2.31376 0.00005 0.01144 0.00341 0.01490 2.32866 A12 2.13509 0.00000 0.00033 -0.00046 -0.00010 2.13499 A13 1.04244 0.00001 0.00125 -0.00198 -0.00070 1.04174 A14 1.98950 0.00000 -0.00022 -0.00007 -0.00039 1.98911 A15 1.27698 -0.00003 -0.01017 -0.00079 -0.01097 1.26600 A16 2.17255 -0.00005 0.00006 -0.00031 -0.00026 2.17229 A17 1.18793 0.00001 -0.00731 -0.00298 -0.01030 1.17763 A18 2.14179 0.00003 -0.00022 0.00025 0.00011 2.14190 A19 2.03625 -0.00003 0.00862 0.00165 0.01030 2.04655 A20 1.96879 0.00002 0.00016 0.00006 0.00015 1.96894 A21 1.52168 0.00003 -0.00020 0.00141 0.00122 1.52290 A22 2.15009 0.00002 -0.00107 0.00023 -0.00079 2.14930 A23 2.15937 -0.00003 0.00127 -0.00024 0.00079 2.16016 A24 2.16922 -0.00005 -0.00449 0.00108 -0.00335 2.16587 A25 1.97368 0.00001 -0.00020 0.00002 0.00001 1.97369 A26 1.79853 0.00003 0.00724 0.00046 0.00760 1.80613 A27 0.55845 0.00001 -0.00441 -0.00243 -0.00684 0.55161 A28 2.16330 0.00004 0.00125 -0.00033 0.00088 2.16418 A29 1.99551 -0.00002 -0.00068 0.00018 -0.00048 1.99503 A30 2.12426 -0.00002 -0.00056 0.00014 -0.00039 2.12386 A31 2.01747 0.00000 -0.00037 -0.00005 -0.00043 2.01704 A32 2.00678 0.00001 -0.00046 0.00006 -0.00040 2.00638 A33 1.94096 0.00000 -0.00051 0.00005 -0.00046 1.94051 A34 1.68163 0.00001 -0.00028 -0.00010 -0.00033 1.68131 A35 2.72843 -0.00001 0.00352 0.00314 0.00660 2.73503 A36 1.44771 -0.00003 -0.00038 -0.00166 -0.00201 1.44571 A37 1.87336 0.00007 0.01118 0.00088 0.01198 1.88534 D1 3.12416 0.00001 0.00142 -0.00073 0.00072 3.12488 D2 -0.00884 -0.00001 -0.00004 -0.00008 -0.00013 -0.00897 D3 1.44826 -0.00006 -0.00098 0.00013 -0.00084 1.44742 D4 -0.02537 0.00002 0.00038 -0.00021 0.00019 -0.02518 D5 3.12482 0.00001 -0.00107 0.00044 -0.00066 3.12415 D6 -1.70127 -0.00005 -0.00202 0.00065 -0.00137 -1.70264 D7 -0.68681 -0.00001 -0.00193 -0.00330 -0.00527 -0.69208 D8 2.47129 0.00000 -0.00240 -0.00320 -0.00562 2.46566 D9 2.46223 -0.00002 -0.00096 -0.00379 -0.00477 2.45746 D10 -0.66286 -0.00001 -0.00144 -0.00369 -0.00513 -0.66799 D11 1.58703 0.00000 0.00283 0.00074 0.00364 1.59067 D12 -1.54649 -0.00001 0.00146 0.00134 0.00283 -1.54366 D13 0.03973 0.00001 0.00256 0.00028 0.00283 0.04256 D14 -2.32229 0.00004 -0.00691 -0.00064 -0.00755 -2.32985 D15 1.85563 -0.00002 -0.00759 -0.00096 -0.00858 1.84706 D16 -0.11528 -0.00002 -0.00800 -0.00098 -0.00902 -0.12430 D17 -0.10113 0.00002 0.00081 -0.00015 0.00064 -0.10049 D18 1.78528 0.00001 0.00707 0.00018 0.00731 1.79258 D19 3.02863 0.00003 0.00097 -0.00051 0.00044 3.02908 D20 -1.45688 -0.00002 -0.00653 0.00064 -0.00586 -1.46274 D21 0.42953 -0.00004 -0.00027 0.00098 0.00081 0.43034 D22 1.67289 -0.00001 -0.00638 0.00029 -0.00606 1.66683 D23 3.13925 0.00000 0.00047 -0.00021 0.00025 3.13950 D24 -1.25752 -0.00002 0.00674 0.00012 0.00692 -1.25060 D25 -0.01417 0.00001 0.00063 -0.00057 0.00005 -0.01411 D26 0.34679 -0.00003 -0.00283 -0.00064 -0.00349 0.34330 D27 2.64596 -0.00003 -0.00448 -0.00055 -0.00506 2.64091 D28 2.50368 0.00003 0.01171 0.00261 0.01436 2.51804 D29 -1.48033 0.00003 0.01006 0.00269 0.01280 -1.46754 D30 -2.88615 -0.00001 -0.00249 -0.00060 -0.00312 -2.88927 D31 -0.58698 0.00000 -0.00414 -0.00052 -0.00469 -0.59166 D32 -2.17978 0.00001 -0.00010 -0.00010 -0.00025 -2.18003 D33 2.19551 0.00000 0.00216 0.00169 0.00395 2.19945 D34 -0.10743 -0.00002 -0.00699 -0.00088 -0.00788 -0.11531 D35 2.31428 0.00005 0.01102 0.00388 0.01486 2.32914 D36 -0.73713 0.00002 0.01071 0.00379 0.01446 -0.72267 D37 0.04256 0.00001 0.00304 0.00033 0.00337 0.04593 D38 1.76065 0.00001 -0.01240 0.00294 -0.00941 1.75123 D39 -2.45035 -0.00004 -0.01650 0.00123 -0.01533 -2.46568 D40 -0.45760 -0.00001 -0.01496 0.00232 -0.01269 -0.47030 D41 -1.02606 -0.00003 0.01008 0.00212 0.01218 -1.01388 D42 2.10496 -0.00002 0.01022 0.00180 0.01200 2.11696 D43 0.04849 0.00000 0.00083 -0.00065 0.00012 0.04861 D44 -3.12917 0.00002 -0.00124 0.00039 -0.00081 -3.12998 D45 -0.00525 0.00001 -0.00073 0.00028 -0.00043 -0.00568 D46 0.00220 0.00002 -0.00163 0.00101 -0.00058 0.00162 D47 3.12612 0.00001 -0.00113 0.00090 -0.00020 3.12592 D48 -0.67553 0.00003 0.00460 0.00383 0.00836 -0.66717 D49 2.44839 0.00002 0.00510 0.00372 0.00875 2.45713 D50 -1.55609 0.00004 0.01888 -0.00222 0.01671 -1.53938 D51 1.57620 0.00004 0.01852 -0.00165 0.01691 1.59311 D52 0.22618 0.00000 0.00725 -0.00062 0.00671 0.23289 D53 1.49349 0.00001 -0.00121 -0.00095 -0.00205 1.49145 D54 -2.22502 0.00002 0.00184 0.00181 0.00374 -2.22128 D55 -0.25508 -0.00001 -0.00810 0.00212 -0.00593 -0.26100 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.041015 0.001800 NO RMS Displacement 0.009896 0.001200 NO Predicted change in Energy=-8.294620D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.681131 -0.806697 -0.469882 2 6 0 0.628771 -0.931960 -0.690083 3 6 0 2.124574 0.646804 1.872826 4 6 0 2.106000 1.801691 2.550222 5 6 0 -0.887145 1.640350 -0.158624 6 6 0 -1.386657 0.476980 -0.578312 7 1 0 -1.308185 -1.662533 -0.201644 8 1 0 2.878818 2.549139 2.500976 9 1 0 -1.422986 2.575835 -0.235829 10 1 0 -2.382635 0.407004 -1.024965 11 7 0 3.116988 0.318036 0.910818 12 1 0 3.976514 0.847227 0.972137 13 1 0 3.303380 -0.672463 0.810459 14 17 0 1.401337 -2.474613 -0.519919 15 1 0 1.317063 -0.135938 -0.974805 16 1 0 0.089077 1.746283 0.301251 17 1 0 1.295065 2.081784 3.201304 18 1 0 1.316585 -0.092898 1.950932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334174 0.000000 3 C 3.933564 3.361314 0.000000 4 C 4.867527 4.489392 1.339020 0.000000 5 C 2.475351 3.032694 3.766215 4.040148 0.000000 6 C 1.468792 2.461616 4.285518 4.872498 1.333822 7 H 1.094351 2.126995 4.628207 5.588406 3.329889 8 H 5.723710 5.231025 2.140639 1.076267 4.699132 9 H 3.470829 4.089093 4.555521 4.562360 1.080842 10 H 2.162476 3.312632 5.363733 5.905502 2.123247 11 N 4.194885 3.211947 1.420716 2.431250 4.350322 12 H 5.148644 4.139549 2.069080 2.626819 5.055971 13 H 4.187316 3.077743 2.063655 3.252988 4.883516 14 Cl 2.668543 1.733665 3.998944 5.311224 4.722352 15 H 2.167404 1.090167 3.061660 4.099103 2.946164 16 H 2.775891 2.906373 2.796776 3.021410 1.084304 17 H 5.072107 4.966839 2.124172 1.077022 4.030634 18 H 3.218806 2.855184 1.098229 2.138176 3.508675 6 7 8 9 10 6 C 0.000000 7 H 2.173833 0.000000 8 H 5.654213 6.524824 0.000000 9 H 2.126925 4.240060 5.098660 0.000000 10 H 1.093786 2.472909 6.686096 2.499498 0.000000 11 N 4.746113 4.974171 2.750118 5.198444 5.831039 12 H 5.595049 5.966967 2.537477 5.796712 6.679894 13 H 5.024574 4.824015 3.662898 5.829640 6.071638 14 Cl 4.060569 2.846451 6.045399 5.793491 4.783015 15 H 2.800531 3.133719 4.661520 3.925260 3.739661 16 H 2.136013 3.718235 3.642255 1.806363 3.108356 17 H 4.904337 5.690067 1.793643 4.409735 5.847367 18 H 3.745577 3.739887 3.118250 4.405600 4.773897 11 12 13 14 15 11 N 0.000000 12 H 1.011231 0.000000 13 H 1.012868 1.669942 0.000000 14 Cl 3.576221 4.460088 2.938608 0.000000 15 H 2.646015 3.439458 2.724056 2.383994 0.000000 16 H 3.402897 4.046054 4.054796 4.495811 2.584381 17 H 3.417094 3.699120 4.163573 5.883838 4.728494 18 H 2.119471 2.986151 2.363034 3.432908 2.926054 16 17 18 16 H 0.000000 17 H 3.158682 0.000000 18 H 2.758770 2.508612 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 -1.600138 -0.944709 -0.329021 2 6 0 -1.194085 0.133199 0.344222 3 6 0 2.063115 0.486165 -0.407103 4 6 0 3.208844 -0.204435 -0.465007 5 6 0 0.080846 -2.618273 0.378678 6 6 0 -1.161877 -2.305257 0.008890 7 1 0 -2.294041 -0.873975 -1.172289 8 1 0 4.031133 -0.078349 0.217850 9 1 0 0.391070 -3.626454 0.614370 10 1 0 -1.943113 -3.065425 -0.081567 11 7 0 1.745944 1.392258 0.640193 12 1 0 2.532766 1.730552 1.177832 13 1 0 1.129390 2.151347 0.376475 14 17 0 -1.732630 1.712755 -0.125421 15 1 0 -0.520010 0.146287 1.200911 16 1 0 0.884023 -1.895037 0.465579 17 1 0 3.395239 -0.961764 -1.207762 18 1 0 1.246414 0.330041 -1.124550 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4544207 1.1050809 0.6661454 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 213.2435778412 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\1st optimise to minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.000514 0.000282 0.006377 Ang= -0.73 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) = 0.470415859113E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 1.0017 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 0.000044990 -0.000011695 -0.000003803 2 6 -0.000062881 -0.000144751 -0.000015637 3 6 -0.000005507 0.000089849 0.000024245 4 6 -0.000104641 -0.000133243 0.000034309 5 6 0.000006365 -0.000017527 0.000060471 6 6 0.000006479 -0.000048747 -0.000009006 7 1 0.000003268 -0.000003268 0.000021620 8 1 0.000046161 0.000021094 -0.000036152 9 1 0.000015882 0.000019923 0.000015841 10 1 -0.000006300 0.000003199 -0.000033505 11 7 0.000019039 0.000012518 0.000015747 12 1 -0.000005700 -0.000003470 -0.000002945 13 1 -0.000000780 0.000005134 0.000002833 14 17 -0.000022601 0.000047566 -0.000020242 15 1 0.000017591 0.000027541 -0.000004515 16 1 0.000002569 0.000111495 -0.000040988 17 1 0.000035502 -0.000022498 -0.000021013 18 1 0.000010563 0.000046880 0.000012742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000144751 RMS 0.000043625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089901 RMS 0.000020080 Search for a local minimum. Step number 60 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 50 51 52 53 54 55 56 57 58 59 60 DE= -3.09D-06 DEPred=-8.29D-07 R= 3.73D+00 TightC=F SS= 1.41D+00 RLast= 1.00D-01 DXNew= 3.6363D+00 3.0143D-01 Trust test= 3.73D+00 RLast= 1.00D-01 DXMaxT set to 2.16D+00 ITU= 1 1 1 1 1 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00021 0.00036 0.00073 0.00110 0.00388 Eigenvalues --- 0.00524 0.00611 0.01223 0.01584 0.01974 Eigenvalues --- 0.02154 0.02165 0.02210 0.02413 0.02720 Eigenvalues --- 0.03009 0.03398 0.04262 0.05432 0.06138 Eigenvalues --- 0.07958 0.09585 0.10423 0.11928 0.13321 Eigenvalues --- 0.14413 0.15237 0.15960 0.16126 0.16386 Eigenvalues --- 0.17187 0.18242 0.26397 0.27914 0.32581 Eigenvalues --- 0.33527 0.33720 0.34593 0.35348 0.36434 Eigenvalues --- 0.36942 0.44713 0.46675 0.47678 0.48823 Eigenvalues --- 0.62707 0.73376 0.76667 En-DIIS/RFO-DIIS IScMMF= 0 using points: 60 59 58 57 56 RFO step: Lambda=-1.28635502D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.18117 0.17701 -1.24337 1.10078 -0.21559 Iteration 1 RMS(Cart)= 0.00272049 RMS(Int)= 0.00004679 Iteration 2 RMS(Cart)= 0.00000560 RMS(Int)= 0.00004633 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004633 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52122 -0.00004 -0.00003 -0.00004 -0.00009 2.52113 R2 2.77561 0.00003 -0.00002 0.00001 0.00000 2.77561 R3 2.06802 0.00001 0.00005 -0.00001 0.00004 2.06806 R4 3.27615 -0.00005 -0.00048 0.00003 -0.00045 3.27570 R5 2.06012 0.00005 0.00024 -0.00003 0.00021 2.06032 R6 5.39552 0.00003 0.00394 -0.00350 0.00044 5.39596 R7 2.53038 -0.00009 -0.00012 -0.00006 -0.00018 2.53020 R8 2.68476 -0.00001 0.00011 -0.00004 0.00007 2.68483 R9 5.78570 0.00003 0.00802 -0.00219 0.00583 5.79153 R10 2.07535 -0.00002 -0.00015 0.00001 -0.00016 2.07519 R11 2.03385 0.00005 0.00005 0.00012 0.00017 2.03401 R12 5.70964 -0.00001 0.01575 -0.00350 0.01226 5.72190 R13 2.03528 -0.00004 -0.00003 -0.00005 -0.00012 2.03516 R14 2.52056 0.00007 0.00005 0.00001 0.00007 2.52063 R15 2.04249 0.00001 0.00011 0.00004 0.00016 2.04265 R16 2.04904 -0.00002 -0.00027 0.00007 -0.00017 2.04886 R17 7.61679 -0.00002 0.02100 -0.00574 0.01524 7.63204 R18 2.06696 0.00002 0.00014 0.00003 0.00017 2.06713 R19 1.91095 -0.00001 0.00007 -0.00006 0.00001 1.91096 R20 1.91404 -0.00001 -0.00001 0.00000 0.00000 1.91404 A1 2.14299 0.00000 0.00007 0.00002 0.00007 2.14306 A2 2.12892 0.00000 0.00000 -0.00003 -0.00002 2.12890 A3 2.01125 0.00000 -0.00007 0.00001 -0.00006 2.01119 A4 2.10002 0.00001 0.00042 -0.00004 0.00039 2.10041 A5 2.20735 -0.00002 -0.00080 0.00021 -0.00062 2.20673 A6 1.62709 0.00000 -0.00032 -0.00042 -0.00073 1.62635 A7 1.97579 0.00000 0.00039 -0.00017 0.00022 1.97602 A8 1.63419 0.00002 0.00124 0.00012 0.00135 1.63554 A9 1.44537 -0.00002 -0.00039 -0.00012 -0.00050 1.44487 A10 2.15535 -0.00001 0.00001 0.00009 0.00022 2.15557 A11 2.32866 0.00002 0.00414 0.00014 0.00434 2.33300 A12 2.13499 0.00000 0.00007 -0.00022 -0.00027 2.13472 A13 1.04174 0.00001 -0.00105 0.00070 -0.00035 1.04139 A14 1.98911 0.00001 -0.00007 0.00013 0.00006 1.98917 A15 1.26600 -0.00001 -0.00215 -0.00070 -0.00288 1.26312 A16 2.17229 -0.00002 -0.00015 -0.00013 -0.00031 2.17198 A17 1.17763 0.00000 -0.00299 0.00060 -0.00242 1.17521 A18 2.14190 0.00001 -0.00005 0.00012 0.00014 2.14204 A19 2.04655 -0.00002 0.00260 -0.00013 0.00251 2.04906 A20 1.96894 0.00001 0.00020 0.00002 0.00017 1.96911 A21 1.52290 0.00002 0.00061 -0.00046 0.00016 1.52306 A22 2.14930 0.00003 -0.00046 -0.00001 -0.00045 2.14885 A23 2.16016 -0.00001 0.00064 0.00038 0.00088 2.16104 A24 2.16587 -0.00002 -0.00033 -0.00058 -0.00086 2.16501 A25 1.97369 -0.00002 -0.00019 -0.00037 -0.00043 1.97326 A26 1.80613 -0.00001 0.00253 0.00005 0.00250 1.80863 A27 0.55161 0.00001 -0.00352 0.00109 -0.00243 0.54918 A28 2.16418 0.00001 0.00070 0.00016 0.00085 2.16502 A29 1.99503 0.00000 -0.00041 -0.00001 -0.00042 1.99461 A30 2.12386 0.00000 -0.00028 -0.00014 -0.00042 2.12344 A31 2.01704 0.00000 -0.00007 -0.00003 -0.00010 2.01694 A32 2.00638 0.00000 -0.00013 -0.00001 -0.00015 2.00623 A33 1.94051 0.00000 -0.00013 0.00001 -0.00012 1.94039 A34 1.68131 0.00001 -0.00013 0.00007 0.00001 1.68132 A35 2.73503 -0.00003 0.00374 -0.00146 0.00225 2.73728 A36 1.44571 -0.00001 -0.00129 0.00061 -0.00065 1.44506 A37 1.88534 0.00003 0.00241 0.00081 0.00316 1.88851 D1 3.12488 0.00001 0.00092 -0.00005 0.00087 3.12576 D2 -0.00897 0.00001 0.00032 0.00053 0.00084 -0.00813 D3 1.44742 -0.00002 -0.00038 0.00007 -0.00031 1.44711 D4 -0.02518 0.00001 0.00041 0.00004 0.00045 -0.02473 D5 3.12415 0.00001 -0.00019 0.00062 0.00042 3.12457 D6 -1.70264 -0.00001 -0.00089 0.00016 -0.00073 -1.70337 D7 -0.69208 -0.00001 -0.00281 0.00012 -0.00270 -0.69477 D8 2.46566 0.00000 -0.00299 -0.00002 -0.00301 2.46265 D9 2.45746 -0.00001 -0.00233 0.00003 -0.00230 2.45516 D10 -0.66799 -0.00001 -0.00251 -0.00011 -0.00261 -0.67060 D11 1.59067 -0.00001 0.00047 -0.00086 -0.00037 1.59030 D12 -1.54366 -0.00001 -0.00009 -0.00031 -0.00040 -1.54406 D13 0.04256 0.00000 0.00105 -0.00021 0.00083 0.04340 D14 -2.32985 0.00001 -0.00259 0.00037 -0.00219 -2.33204 D15 1.84706 -0.00001 -0.00310 0.00044 -0.00265 1.84441 D16 -0.12430 -0.00001 -0.00336 0.00063 -0.00272 -0.12701 D17 -0.10049 0.00001 0.00074 -0.00022 0.00051 -0.09998 D18 1.79258 0.00000 0.00223 0.00000 0.00224 1.79483 D19 3.02908 0.00002 0.00059 -0.00020 0.00037 3.02945 D20 -1.46274 0.00000 0.00011 -0.00139 -0.00123 -1.46396 D21 0.43034 -0.00002 0.00160 -0.00117 0.00051 0.43085 D22 1.66683 0.00000 -0.00003 -0.00137 -0.00137 1.66547 D23 3.13950 0.00000 0.00051 -0.00017 0.00035 3.13986 D24 -1.25060 -0.00002 0.00199 0.00005 0.00208 -1.24852 D25 -0.01411 0.00000 0.00036 -0.00015 0.00021 -0.01390 D26 0.34330 -0.00002 -0.00078 -0.00014 -0.00094 0.34236 D27 2.64091 -0.00002 -0.00119 -0.00017 -0.00138 2.63952 D28 2.51804 0.00002 0.00383 0.00029 0.00419 2.52223 D29 -1.46754 0.00002 0.00342 0.00026 0.00374 -1.46380 D30 -2.88927 0.00000 -0.00055 -0.00021 -0.00081 -2.89008 D31 -0.59166 0.00000 -0.00097 -0.00024 -0.00126 -0.59292 D32 -2.18003 0.00000 -0.00146 0.00155 -0.00005 -2.18007 D33 2.19945 0.00001 0.00024 0.00089 0.00119 2.20064 D34 -0.11531 -0.00001 -0.00298 0.00062 -0.00239 -0.11770 D35 2.32914 0.00002 0.00510 -0.00046 0.00451 2.33364 D36 -0.72267 0.00001 0.00488 -0.00042 0.00435 -0.71832 D37 0.04593 0.00000 0.00124 -0.00021 0.00100 0.04693 D38 1.75123 0.00000 -0.00495 -0.00096 -0.00590 1.74533 D39 -2.46568 -0.00003 -0.00674 -0.00087 -0.00762 -2.47330 D40 -0.47030 -0.00001 -0.00573 -0.00112 -0.00689 -0.47718 D41 -1.01388 -0.00001 0.00332 -0.00006 0.00329 -1.01059 D42 2.11696 -0.00001 0.00319 -0.00004 0.00316 2.12012 D43 0.04861 0.00000 0.00003 0.00031 0.00030 0.04891 D44 -3.12998 0.00001 -0.00024 -0.00004 -0.00025 -3.13023 D45 -0.00568 0.00001 -0.00005 0.00011 0.00008 -0.00559 D46 0.00162 0.00002 -0.00041 0.00027 -0.00008 0.00153 D47 3.12592 0.00002 -0.00022 0.00042 0.00025 3.12617 D48 -0.66717 0.00001 0.00396 -0.00104 0.00287 -0.66429 D49 2.45713 0.00001 0.00415 -0.00088 0.00321 2.46034 D50 -1.53938 0.00001 0.00593 0.00160 0.00755 -1.53184 D51 1.59311 0.00002 0.00578 0.00188 0.00770 1.60081 D52 0.23289 -0.00001 0.00328 0.00027 0.00367 0.23656 D53 1.49145 0.00000 -0.00233 0.00102 -0.00123 1.49022 D54 -2.22128 0.00001 0.00039 0.00022 0.00069 -2.22059 D55 -0.26100 -0.00001 -0.00240 -0.00103 -0.00333 -0.26433 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.010469 0.001800 NO RMS Displacement 0.002724 0.001200 NO Predicted change in Energy=-4.192673D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.681796 -0.807618 -0.469708 2 6 0 0.627872 -0.933826 -0.690475 3 6 0 2.125341 0.648640 1.873083 4 6 0 2.109117 1.801447 2.553889 5 6 0 -0.888874 1.640153 -0.160171 6 6 0 -1.386921 0.476127 -0.579908 7 1 0 -1.309126 -1.662814 -0.199988 8 1 0 2.883597 2.547419 2.506516 9 1 0 -1.425453 2.575132 -0.239511 10 1 0 -2.382038 0.405708 -1.028629 11 7 0 3.117168 0.320309 0.910266 12 1 0 3.977567 0.847948 0.972789 13 1 0 3.302051 -0.670285 0.808088 14 17 0 1.400130 -2.476281 -0.519562 15 1 0 1.316029 -0.137933 -0.976300 16 1 0 0.086164 1.747944 0.301563 17 1 0 1.298898 2.081319 3.205856 18 1 0 1.315707 -0.089358 1.949065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334127 0.000000 3 C 3.935655 3.364290 0.000000 4 C 4.872223 4.494631 1.338926 0.000000 5 C 2.475940 3.034321 3.768649 4.047232 0.000000 6 C 1.468791 2.461622 4.287530 4.878466 1.333861 7 H 1.094373 2.126961 4.629904 5.591898 3.329833 8 H 5.729416 5.237186 2.140456 1.076354 4.708066 9 H 3.471169 4.090513 4.558790 4.571089 1.080925 10 H 2.162262 3.311835 5.366136 5.912106 2.123114 11 N 4.196269 3.214316 1.420753 2.431344 4.351574 12 H 5.150860 4.142659 2.069056 2.626812 5.058995 13 H 4.186007 3.076748 2.063594 3.252748 4.882571 14 Cl 2.668583 1.733425 4.001976 5.314859 4.723741 15 H 2.167122 1.090276 3.064746 4.105169 2.947754 16 H 2.777682 2.910236 2.799355 3.027899 1.084212 17 H 5.077290 4.972200 2.124114 1.076960 4.038702 18 H 3.218132 2.855419 1.098145 2.137863 3.507173 6 7 8 9 10 6 C 0.000000 7 H 2.173813 0.000000 8 H 5.661588 6.529177 0.000000 9 H 2.126776 4.239727 5.109730 0.000000 10 H 1.093877 2.473170 6.694108 2.498832 0.000000 11 N 4.746758 4.975693 2.750016 5.200156 5.831627 12 H 5.597039 5.968957 2.537181 5.800471 6.681753 13 H 5.022673 4.823306 3.662428 5.829193 6.069609 14 Cl 4.060543 2.846739 6.049412 5.794750 4.782238 15 H 2.800024 3.133586 4.668874 3.926742 3.738179 16 H 2.136466 3.719094 3.650563 1.806098 3.108541 17 H 4.911443 5.693864 1.793766 4.420011 5.855581 18 H 3.744285 3.739510 3.117952 4.404921 4.773370 11 12 13 14 15 11 N 0.000000 12 H 1.011236 0.000000 13 H 1.012866 1.669874 0.000000 14 Cl 3.579601 4.463272 2.939656 0.000000 15 H 2.648248 3.443064 2.722447 2.384021 0.000000 16 H 3.405238 4.050130 4.055407 4.499425 2.588828 17 H 3.417162 3.699061 4.163320 5.887334 4.734533 18 H 2.119480 2.986161 2.363232 3.434916 2.925768 16 17 18 16 H 0.000000 17 H 3.164930 0.000000 18 H 2.757121 2.508315 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 -1.602061 -0.942203 -0.329770 2 6 0 -1.195447 0.135240 0.343785 3 6 0 2.065808 0.482694 -0.405841 4 6 0 3.212303 -0.206196 -0.466686 5 6 0 0.075447 -2.619888 0.378482 6 6 0 -1.166597 -2.303373 0.009251 7 1 0 -2.294739 -0.870660 -1.174003 8 1 0 4.035755 -0.079212 0.214739 9 1 0 0.382255 -3.629013 0.614983 10 1 0 -1.950064 -3.061562 -0.079601 11 7 0 1.749552 1.388095 0.642381 12 1 0 2.537021 1.726780 1.178836 13 1 0 1.132242 2.146943 0.379750 14 17 0 -1.731268 1.715444 -0.125913 15 1 0 -0.522109 0.146933 1.201212 16 1 0 0.881444 -1.899816 0.464398 17 1 0 3.398265 -0.962778 -1.210221 18 1 0 1.247904 0.325528 -1.121562 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4539683 1.1031174 0.6654377 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 213.1984569016 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\1st optimise to minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000116 0.000080 0.000735 Ang= -0.09 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) = 0.470410125019E-01 A.U. after 10 cycles NFock= 9 Conv=0.91D-08 -V/T= 1.0017 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 0.000005157 -0.000005834 0.000024440 2 6 -0.000009493 0.000009273 -0.000033174 3 6 -0.000007298 0.000001519 -0.000017575 4 6 -0.000024711 -0.000006581 0.000041989 5 6 -0.000048592 -0.000058698 0.000019299 6 6 0.000001084 0.000020095 -0.000007428 7 1 0.000000348 0.000003171 0.000018485 8 1 0.000016705 0.000012543 -0.000011517 9 1 0.000023648 0.000004941 0.000022792 10 1 0.000005801 0.000001674 -0.000016640 11 7 -0.000003592 0.000017962 0.000011176 12 1 -0.000003989 -0.000001470 -0.000001118 13 1 -0.000002757 -0.000003536 -0.000000269 14 17 0.000004922 -0.000006505 -0.000001791 15 1 0.000013631 -0.000010885 0.000001850 16 1 0.000025471 0.000038372 -0.000043571 17 1 0.000015140 -0.000007652 -0.000010202 18 1 -0.000011474 -0.000008386 0.000003254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058698 RMS 0.000018853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025975 RMS 0.000008013 Search for a local minimum. Step number 61 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 51 52 53 54 55 56 57 58 59 60 61 DE= -5.73D-07 DEPred=-4.19D-07 R= 1.37D+00 Trust test= 1.37D+00 RLast= 3.10D-02 DXMaxT set to 2.16D+00 ITU= 0 1 1 1 1 1 0 0 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 0 0 1 ITU= 0 Eigenvalues --- 0.00018 0.00035 0.00063 0.00113 0.00387 Eigenvalues --- 0.00443 0.00633 0.01225 0.01565 0.01945 Eigenvalues --- 0.02147 0.02168 0.02232 0.02411 0.02718 Eigenvalues --- 0.02904 0.03309 0.04250 0.05168 0.06142 Eigenvalues --- 0.07830 0.09743 0.10486 0.11915 0.13303 Eigenvalues --- 0.14350 0.15168 0.15931 0.16126 0.16373 Eigenvalues --- 0.17187 0.18312 0.26517 0.27922 0.32567 Eigenvalues --- 0.33452 0.33706 0.34422 0.35333 0.36290 Eigenvalues --- 0.36966 0.44722 0.46732 0.47689 0.48970 Eigenvalues --- 0.63059 0.73612 0.76690 En-DIIS/RFO-DIIS IScMMF= 0 using points: 61 60 59 58 57 RFO step: Lambda=-2.01484810D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04309 0.02544 -0.06138 -0.04049 0.03333 Iteration 1 RMS(Cart)= 0.00118219 RMS(Int)= 0.00000423 Iteration 2 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000397 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52113 0.00000 -0.00001 0.00000 -0.00001 2.52112 R2 2.77561 0.00001 0.00000 0.00001 0.00001 2.77563 R3 2.06806 0.00000 0.00001 -0.00001 0.00000 2.06807 R4 3.27570 0.00001 -0.00009 0.00004 -0.00005 3.27565 R5 2.06032 0.00000 0.00004 0.00000 0.00005 2.06037 R6 5.39596 0.00000 0.00024 -0.00330 -0.00305 5.39291 R7 2.53020 0.00000 -0.00003 0.00003 0.00001 2.53021 R8 2.68483 -0.00002 0.00002 -0.00004 -0.00002 2.68481 R9 5.79153 0.00001 0.00155 0.00007 0.00162 5.79315 R10 2.07519 0.00001 -0.00003 0.00003 0.00000 2.07519 R11 2.03401 0.00002 0.00001 0.00006 0.00008 2.03409 R12 5.72190 0.00000 0.00358 -0.00142 0.00216 5.72406 R13 2.03516 -0.00002 -0.00001 -0.00006 -0.00007 2.03509 R14 2.52063 -0.00002 0.00001 -0.00006 -0.00005 2.52058 R15 2.04265 -0.00001 0.00003 -0.00001 0.00001 2.04267 R16 2.04886 0.00001 -0.00004 0.00000 -0.00004 2.04882 R17 7.63204 0.00000 0.00460 -0.00242 0.00218 7.63422 R18 2.06713 0.00000 0.00003 0.00001 0.00003 2.06716 R19 1.91096 0.00000 0.00001 -0.00002 -0.00001 1.91095 R20 1.91404 0.00000 0.00000 0.00001 0.00001 1.91405 A1 2.14306 0.00000 -0.00001 -0.00004 -0.00005 2.14301 A2 2.12890 0.00000 0.00001 0.00005 0.00006 2.12897 A3 2.01119 0.00000 0.00000 -0.00001 -0.00002 2.01117 A4 2.10041 0.00000 0.00009 -0.00001 0.00008 2.10049 A5 2.20673 0.00000 -0.00014 0.00007 -0.00008 2.20665 A6 1.62635 -0.00001 -0.00004 -0.00116 -0.00120 1.62516 A7 1.97602 0.00000 0.00006 -0.00006 0.00000 1.97602 A8 1.63554 0.00000 0.00018 0.00020 0.00038 1.63592 A9 1.44487 0.00001 -0.00008 0.00081 0.00073 1.44560 A10 2.15557 0.00000 0.00004 -0.00007 -0.00002 2.15555 A11 2.33300 0.00001 0.00109 0.00079 0.00188 2.33488 A12 2.13472 0.00000 -0.00002 0.00004 0.00002 2.13474 A13 1.04139 0.00000 -0.00018 0.00019 0.00001 1.04140 A14 1.98917 0.00000 -0.00002 0.00003 0.00001 1.98918 A15 1.26312 0.00000 -0.00066 -0.00073 -0.00140 1.26172 A16 2.17198 0.00000 -0.00004 -0.00005 -0.00009 2.17188 A17 1.17521 -0.00001 -0.00075 -0.00042 -0.00118 1.17403 A18 2.14204 0.00000 0.00001 -0.00002 -0.00001 2.14204 A19 2.04906 0.00000 0.00071 0.00125 0.00197 2.05102 A20 1.96911 0.00000 0.00003 0.00008 0.00010 1.96921 A21 1.52306 0.00001 0.00011 -0.00076 -0.00064 1.52242 A22 2.14885 0.00002 -0.00008 0.00009 0.00001 2.14886 A23 2.16104 0.00001 0.00011 0.00012 0.00022 2.16125 A24 2.16501 0.00000 -0.00013 0.00010 -0.00002 2.16499 A25 1.97326 -0.00002 -0.00003 -0.00021 -0.00022 1.97304 A26 1.80863 -0.00002 0.00058 0.00002 0.00059 1.80922 A27 0.54918 0.00002 -0.00071 -0.00033 -0.00103 0.54815 A28 2.16502 0.00000 0.00012 -0.00006 0.00005 2.16507 A29 1.99461 0.00000 -0.00007 0.00001 -0.00005 1.99456 A30 2.12344 0.00000 -0.00005 0.00005 0.00000 2.12344 A31 2.01694 0.00000 -0.00003 0.00003 0.00000 2.01694 A32 2.00623 0.00000 -0.00003 -0.00002 -0.00004 2.00619 A33 1.94039 0.00000 -0.00003 0.00003 0.00000 1.94039 A34 1.68132 0.00000 -0.00004 -0.00098 -0.00101 1.68030 A35 2.73728 -0.00003 0.00074 0.00034 0.00107 2.73835 A36 1.44506 0.00000 -0.00023 0.00056 0.00033 1.44539 A37 1.88851 0.00000 0.00073 0.00081 0.00153 1.89004 D1 3.12576 0.00000 0.00013 -0.00002 0.00011 3.12587 D2 -0.00813 0.00001 0.00006 0.00030 0.00035 -0.00778 D3 1.44711 0.00001 -0.00007 0.00044 0.00038 1.44749 D4 -0.02473 0.00000 0.00006 0.00003 0.00009 -0.02464 D5 3.12457 0.00001 -0.00002 0.00035 0.00033 3.12490 D6 -1.70337 0.00001 -0.00014 0.00049 0.00035 -1.70302 D7 -0.69477 -0.00001 -0.00063 -0.00150 -0.00213 -0.69691 D8 2.46265 -0.00001 -0.00067 -0.00142 -0.00210 2.46056 D9 2.45516 -0.00001 -0.00056 -0.00155 -0.00211 2.45305 D10 -0.67060 -0.00001 -0.00061 -0.00147 -0.00207 -0.67268 D11 1.59030 -0.00002 0.00014 -0.00051 -0.00036 1.58994 D12 -1.54406 -0.00001 0.00007 -0.00021 -0.00014 -1.54420 D13 0.04340 0.00000 0.00023 0.00036 0.00058 0.04398 D14 -2.33204 0.00000 -0.00059 -0.00128 -0.00187 -2.33391 D15 1.84441 0.00000 -0.00069 -0.00117 -0.00186 1.84255 D16 -0.12701 0.00000 -0.00073 -0.00110 -0.00183 -0.12884 D17 -0.09998 0.00000 0.00010 0.00000 0.00010 -0.09988 D18 1.79483 0.00000 0.00054 0.00131 0.00185 1.79668 D19 3.02945 0.00000 0.00007 -0.00006 0.00001 3.02945 D20 -1.46396 0.00001 -0.00020 -0.00060 -0.00080 -1.46476 D21 0.43085 0.00000 0.00025 0.00070 0.00095 0.43180 D22 1.66547 0.00001 -0.00023 -0.00066 -0.00089 1.66457 D23 3.13986 0.00000 0.00006 -0.00008 -0.00002 3.13984 D24 -1.24852 -0.00001 0.00050 0.00122 0.00173 -1.24679 D25 -0.01390 0.00000 0.00003 -0.00014 -0.00011 -0.01401 D26 0.34236 0.00000 -0.00025 0.00002 -0.00023 0.34213 D27 2.63952 0.00000 -0.00035 0.00008 -0.00027 2.63925 D28 2.52223 0.00000 0.00100 0.00108 0.00208 2.52431 D29 -1.46380 0.00001 0.00089 0.00114 0.00204 -1.46176 D30 -2.89008 0.00000 -0.00021 0.00009 -0.00012 -2.89020 D31 -0.59292 0.00000 -0.00032 0.00016 -0.00016 -0.59308 D32 -2.18007 0.00000 -0.00017 -0.00045 -0.00062 -2.18069 D33 2.20064 0.00001 0.00022 -0.00028 -0.00006 2.20059 D34 -0.11770 0.00000 -0.00064 -0.00094 -0.00158 -0.11928 D35 2.33364 0.00001 0.00119 0.00095 0.00214 2.33578 D36 -0.71832 0.00000 0.00115 0.00088 0.00203 -0.71629 D37 0.04693 0.00000 0.00027 0.00042 0.00069 0.04761 D38 1.74533 0.00000 -0.00093 -0.00107 -0.00200 1.74333 D39 -2.47330 -0.00001 -0.00139 -0.00153 -0.00292 -2.47622 D40 -0.47718 0.00000 -0.00117 -0.00163 -0.00280 -0.47998 D41 -1.01059 0.00001 0.00087 0.00123 0.00210 -1.00849 D42 2.12012 0.00000 0.00084 0.00117 0.00201 2.12213 D43 0.04891 0.00000 0.00000 0.00013 0.00012 0.04903 D44 -3.13023 0.00001 -0.00007 0.00034 0.00027 -3.12995 D45 -0.00559 0.00001 -0.00002 0.00025 0.00023 -0.00536 D46 0.00153 0.00002 -0.00005 0.00039 0.00035 0.00189 D47 3.12617 0.00002 0.00000 0.00031 0.00031 3.12648 D48 -0.66429 0.00000 0.00083 0.00074 0.00157 -0.66272 D49 2.46034 0.00000 0.00088 0.00066 0.00153 2.46187 D50 -1.53184 -0.00001 0.00132 0.00104 0.00237 -1.52947 D51 1.60081 0.00000 0.00134 0.00110 0.00244 1.60325 D52 0.23656 -0.00001 0.00067 0.00095 0.00163 0.23819 D53 1.49022 0.00000 -0.00038 -0.00082 -0.00119 1.48903 D54 -2.22059 0.00001 0.00021 -0.00046 -0.00024 -2.22083 D55 -0.26433 -0.00001 -0.00049 -0.00077 -0.00125 -0.26558 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.004173 0.001800 NO RMS Displacement 0.001183 0.001200 YES Predicted change in Energy=-8.149218D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.681446 -0.807744 -0.469086 2 6 0 0.628053 -0.934108 -0.690729 3 6 0 2.124856 0.649336 1.872381 4 6 0 2.109832 1.801274 2.554691 5 6 0 -0.889405 1.640047 -0.160170 6 6 0 -1.386701 0.475855 -0.580247 7 1 0 -1.308557 -1.662636 -0.197898 8 1 0 2.885481 2.546178 2.508724 9 1 0 -1.426219 2.574854 -0.240035 10 1 0 -2.381337 0.405116 -1.030023 11 7 0 3.116904 0.320835 0.909865 12 1 0 3.977940 0.847278 0.973585 13 1 0 3.300566 -0.669891 0.806718 14 17 0 1.400638 -2.476259 -0.518822 15 1 0 1.315932 -0.138364 -0.977725 16 1 0 0.085174 1.748425 0.302343 17 1 0 1.299579 2.081465 3.206418 18 1 0 1.314145 -0.087632 1.946875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334121 0.000000 3 C 3.934574 3.364111 0.000000 4 C 4.872518 4.495635 1.338931 0.000000 5 C 2.475955 3.034871 3.768095 4.048689 0.000000 6 C 1.468798 2.461592 4.286783 4.879580 1.333832 7 H 1.094373 2.126991 4.628131 5.591136 3.329388 8 H 5.730542 5.238785 2.140443 1.076395 4.711033 9 H 3.471185 4.090963 4.558515 4.573027 1.080932 10 H 2.162246 3.311355 5.365572 5.913546 2.123101 11 N 4.195552 3.214213 1.420742 2.431326 4.351529 12 H 5.150754 4.143068 2.069042 2.626753 5.060131 13 H 4.183670 3.074814 2.063562 3.252678 4.881244 14 Cl 2.668612 1.733398 4.001460 5.314765 4.724076 15 H 2.167095 1.090300 3.065604 4.107363 2.948669 16 H 2.777914 2.911511 2.798807 3.029043 1.084190 17 H 5.077531 4.973167 2.124084 1.076924 4.039854 18 H 3.215246 2.853804 1.098145 2.137878 3.504304 6 7 8 9 10 6 C 0.000000 7 H 2.173808 0.000000 8 H 5.663878 6.529156 0.000000 9 H 2.126759 4.239333 5.113439 0.000000 10 H 1.093894 2.473638 6.696734 2.498819 0.000000 11 N 4.746253 4.974536 2.749920 5.200273 5.831031 12 H 5.597474 5.968173 2.537003 5.801924 6.682092 13 H 5.020645 4.820665 3.662269 5.828084 6.067395 14 Cl 4.060543 2.846877 6.049435 5.795049 4.781943 15 H 2.799907 3.133605 4.671785 3.927485 3.737366 16 H 2.136542 3.718611 3.653252 1.805953 3.108594 17 H 4.912526 5.692982 1.793828 4.421702 5.857194 18 H 3.741447 3.736209 3.117968 4.402386 4.770881 11 12 13 14 15 11 N 0.000000 12 H 1.011229 0.000000 13 H 1.012872 1.669874 0.000000 14 Cl 3.579169 4.462696 2.937644 0.000000 15 H 2.649030 3.444616 2.721310 2.384014 0.000000 16 H 3.405655 4.051698 4.054799 4.500301 2.591006 17 H 3.417111 3.698970 4.163228 5.887315 4.736556 18 H 2.119475 2.986160 2.363229 3.434047 2.925040 16 17 18 16 H 0.000000 17 H 3.165336 0.000000 18 H 2.754262 2.508315 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 -1.601851 -0.941764 -0.330123 2 6 0 -1.195846 0.135540 0.344011 3 6 0 2.065480 0.481588 -0.405154 4 6 0 3.212818 -0.205808 -0.467097 5 6 0 0.074760 -2.620333 0.378210 6 6 0 -1.167217 -2.303052 0.009518 7 1 0 -2.293361 -0.870067 -1.175301 8 1 0 4.036983 -0.077224 0.213230 9 1 0 0.380958 -3.629599 0.614936 10 1 0 -1.951353 -3.060680 -0.078428 11 7 0 1.749483 1.387293 0.642870 12 1 0 2.537220 1.727237 1.178120 13 1 0 1.130990 2.145264 0.380468 14 17 0 -1.730606 1.715926 -0.126179 15 1 0 -0.523420 0.146957 1.202188 16 1 0 0.881442 -1.900995 0.463564 17 1 0 3.398760 -0.962634 -1.210336 18 1 0 1.246832 0.322912 -1.119688 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4539002 1.1031682 0.6654594 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 213.2008242378 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\1st optimise to minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000015 0.000033 0.000093 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) = 0.470409145691E-01 A.U. after 10 cycles NFock= 9 Conv=0.29D-08 -V/T= 1.0017 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 0.000018252 -0.000010251 0.000017793 2 6 -0.000006106 0.000035123 -0.000022164 3 6 -0.000004077 0.000006889 -0.000003535 4 6 -0.000005422 -0.000002849 0.000023129 5 6 -0.000043984 -0.000026959 0.000019093 6 6 -0.000015472 0.000007901 -0.000009187 7 1 -0.000000464 0.000002105 0.000012861 8 1 -0.000000239 0.000002837 -0.000005104 9 1 0.000017701 0.000005151 0.000014979 10 1 0.000006959 -0.000000397 -0.000009272 11 7 -0.000005706 0.000008233 0.000002891 12 1 -0.000000525 0.000000648 -0.000000996 13 1 0.000003824 -0.000003117 0.000000365 14 17 0.000002568 -0.000016742 -0.000002565 15 1 0.000004293 -0.000018787 -0.000004765 16 1 0.000033355 0.000018352 -0.000038452 17 1 0.000007284 0.000000511 0.000001163 18 1 -0.000012241 -0.000008648 0.000003763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043984 RMS 0.000014609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025451 RMS 0.000006606 Search for a local minimum. Step number 62 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 51 52 53 54 55 56 57 58 59 60 61 62 DE= -9.79D-08 DEPred=-8.15D-08 R= 1.20D+00 Trust test= 1.20D+00 RLast= 1.23D-02 DXMaxT set to 2.16D+00 ITU= 0 0 1 1 1 1 1 0 0 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 0 0 ITU= 1 0 Eigenvalues --- 0.00021 0.00034 0.00064 0.00107 0.00360 Eigenvalues --- 0.00393 0.00657 0.01225 0.01549 0.01834 Eigenvalues --- 0.02097 0.02170 0.02216 0.02411 0.02600 Eigenvalues --- 0.02896 0.03281 0.04227 0.05044 0.06096 Eigenvalues --- 0.07535 0.09212 0.10417 0.11948 0.13189 Eigenvalues --- 0.13921 0.15357 0.15990 0.16127 0.16370 Eigenvalues --- 0.17199 0.18321 0.26708 0.28167 0.32528 Eigenvalues --- 0.33519 0.33705 0.34576 0.35123 0.36300 Eigenvalues --- 0.36927 0.44661 0.46720 0.47666 0.49019 Eigenvalues --- 0.63121 0.73744 0.76734 En-DIIS/RFO-DIIS IScMMF= 0 using points: 62 61 60 59 58 RFO step: Lambda=-1.54332689D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.47470 -0.19304 -0.43170 0.16728 -0.01724 Iteration 1 RMS(Cart)= 0.00074160 RMS(Int)= 0.00000347 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52112 0.00000 -0.00003 0.00001 -0.00002 2.52111 R2 2.77563 0.00001 0.00000 0.00002 0.00002 2.77565 R3 2.06807 0.00000 0.00001 0.00002 0.00002 2.06809 R4 3.27565 0.00002 -0.00003 0.00005 0.00002 3.27566 R5 2.06037 -0.00001 0.00002 -0.00002 0.00000 2.06037 R6 5.39291 0.00000 -0.00126 -0.00048 -0.00175 5.39116 R7 2.53021 0.00000 -0.00001 0.00001 -0.00001 2.53021 R8 2.68481 0.00000 -0.00002 0.00001 -0.00001 2.68480 R9 5.79315 0.00001 0.00021 0.00021 0.00043 5.79358 R10 2.07519 0.00001 0.00000 0.00002 0.00002 2.07521 R11 2.03409 0.00000 0.00007 -0.00001 0.00006 2.03415 R12 5.72406 0.00000 -0.00150 -0.00011 -0.00161 5.72245 R13 2.03509 -0.00001 -0.00006 0.00000 -0.00006 2.03504 R14 2.52058 0.00000 -0.00001 -0.00002 -0.00003 2.52055 R15 2.04267 -0.00001 0.00001 -0.00003 -0.00002 2.04265 R16 2.04882 0.00001 -0.00002 0.00006 0.00004 2.04886 R17 7.63422 0.00000 -0.00224 0.00036 -0.00188 7.63234 R18 2.06716 0.00000 0.00003 -0.00002 0.00001 2.06717 R19 1.91095 0.00000 -0.00001 0.00001 0.00000 1.91094 R20 1.91405 0.00000 0.00000 0.00002 0.00001 1.91406 A1 2.14301 0.00001 0.00003 0.00002 0.00006 2.14307 A2 2.12897 0.00000 0.00000 0.00002 0.00001 2.12898 A3 2.01117 0.00000 -0.00003 -0.00004 -0.00007 2.01110 A4 2.10049 -0.00001 0.00003 -0.00003 -0.00001 2.10049 A5 2.20665 0.00001 -0.00001 0.00007 0.00006 2.20671 A6 1.62516 -0.00001 -0.00085 0.00015 -0.00070 1.62446 A7 1.97602 0.00000 -0.00001 -0.00004 -0.00006 1.97596 A8 1.63592 0.00000 0.00043 -0.00007 0.00036 1.63628 A9 1.44560 0.00001 0.00034 -0.00014 0.00020 1.44579 A10 2.15555 0.00000 -0.00002 0.00001 -0.00002 2.15554 A11 2.33488 0.00000 0.00032 0.00066 0.00097 2.33585 A12 2.13474 0.00000 -0.00004 0.00004 0.00000 2.13474 A13 1.04140 0.00000 0.00018 -0.00007 0.00010 1.04150 A14 1.98918 0.00000 0.00007 -0.00005 0.00003 1.98920 A15 1.26172 0.00000 -0.00033 -0.00045 -0.00079 1.26094 A16 2.17188 0.00000 -0.00008 -0.00002 -0.00010 2.17179 A17 1.17403 0.00000 0.00005 -0.00031 -0.00027 1.17377 A18 2.14204 0.00000 0.00001 0.00000 0.00001 2.14205 A19 2.05102 0.00000 0.00043 -0.00023 0.00020 2.05122 A20 1.96921 0.00000 0.00007 0.00001 0.00009 1.96929 A21 1.52242 0.00001 -0.00047 0.00040 -0.00007 1.52234 A22 2.14886 0.00002 -0.00002 0.00014 0.00011 2.14897 A23 2.16125 0.00000 0.00024 -0.00010 0.00016 2.16141 A24 2.16499 0.00000 -0.00002 -0.00006 -0.00008 2.16491 A25 1.97304 -0.00002 -0.00022 -0.00004 -0.00027 1.97277 A26 1.80922 -0.00002 0.00009 -0.00008 0.00001 1.80923 A27 0.54815 0.00002 -0.00012 0.00027 0.00015 0.54830 A28 2.16507 -0.00001 0.00014 -0.00012 0.00002 2.16509 A29 1.99456 0.00000 -0.00007 0.00004 -0.00004 1.99452 A30 2.12344 0.00001 -0.00007 0.00009 0.00002 2.12346 A31 2.01694 0.00000 0.00002 -0.00004 -0.00002 2.01692 A32 2.00619 0.00000 -0.00002 0.00000 -0.00002 2.00617 A33 1.94039 0.00000 0.00002 -0.00005 -0.00003 1.94035 A34 1.68030 -0.00001 -0.00042 0.00014 -0.00028 1.68002 A35 2.73835 -0.00003 0.00004 -0.00022 -0.00017 2.73818 A36 1.44539 0.00000 0.00034 -0.00026 0.00008 1.44547 A37 1.89004 0.00000 0.00037 0.00054 0.00091 1.89095 D1 3.12587 0.00000 0.00018 0.00013 0.00031 3.12618 D2 -0.00778 0.00001 0.00039 0.00019 0.00058 -0.00720 D3 1.44749 0.00001 0.00019 0.00012 0.00031 1.44779 D4 -0.02464 0.00000 0.00012 0.00015 0.00028 -0.02436 D5 3.12490 0.00001 0.00033 0.00021 0.00055 3.12545 D6 -1.70302 0.00001 0.00013 0.00015 0.00028 -1.70275 D7 -0.69691 0.00000 -0.00087 -0.00043 -0.00130 -0.69821 D8 2.46056 0.00000 -0.00089 -0.00044 -0.00133 2.45922 D9 2.45305 0.00000 -0.00082 -0.00045 -0.00127 2.45177 D10 -0.67268 0.00000 -0.00084 -0.00047 -0.00131 -0.67398 D11 1.58994 -0.00001 -0.00065 -0.00025 -0.00090 1.58904 D12 -1.54420 -0.00001 -0.00045 -0.00019 -0.00064 -1.54484 D13 0.04398 0.00000 0.00016 -0.00032 -0.00016 0.04382 D14 -2.33391 -0.00001 -0.00058 0.00086 0.00028 -2.33363 D15 1.84255 0.00000 -0.00056 0.00088 0.00032 1.84287 D16 -0.12884 0.00000 -0.00051 0.00092 0.00042 -0.12843 D17 -0.09988 0.00000 0.00008 0.00009 0.00017 -0.09971 D18 1.79668 0.00000 0.00066 -0.00038 0.00028 1.79696 D19 3.02945 0.00000 0.00005 -0.00009 -0.00004 3.02941 D20 -1.46476 0.00000 -0.00030 -0.00013 -0.00043 -1.46519 D21 0.43180 0.00000 0.00028 -0.00059 -0.00031 0.43149 D22 1.66457 0.00000 -0.00033 -0.00030 -0.00064 1.66394 D23 3.13984 0.00000 0.00004 0.00006 0.00009 3.13993 D24 -1.24679 -0.00001 0.00062 -0.00041 0.00020 -1.24658 D25 -0.01401 0.00000 0.00000 -0.00012 -0.00012 -0.01413 D26 0.34213 0.00000 0.00005 -0.00044 -0.00039 0.34174 D27 2.63925 0.00000 0.00008 -0.00056 -0.00048 2.63877 D28 2.52431 0.00000 0.00052 0.00033 0.00085 2.52516 D29 -1.46176 0.00000 0.00055 0.00021 0.00076 -1.46100 D30 -2.89020 0.00000 0.00009 -0.00040 -0.00031 -2.89051 D31 -0.59308 0.00000 0.00011 -0.00052 -0.00041 -0.59349 D32 -2.18069 0.00000 -0.00011 0.00113 0.00102 -2.17967 D33 2.20059 0.00001 -0.00011 0.00136 0.00124 2.20183 D34 -0.11928 0.00000 -0.00043 0.00087 0.00044 -0.11884 D35 2.33578 0.00000 0.00038 0.00020 0.00057 2.33636 D36 -0.71629 0.00000 0.00034 0.00017 0.00050 -0.71578 D37 0.04761 0.00000 0.00019 -0.00033 -0.00014 0.04747 D38 1.74333 0.00000 -0.00150 0.00163 0.00013 1.74346 D39 -2.47622 0.00000 -0.00167 0.00155 -0.00011 -2.47633 D40 -0.47998 0.00000 -0.00176 0.00174 -0.00002 -0.48000 D41 -1.00849 0.00000 0.00048 -0.00005 0.00043 -1.00807 D42 2.12213 0.00000 0.00045 -0.00021 0.00024 2.12237 D43 0.04903 0.00000 0.00017 -0.00014 0.00003 0.04907 D44 -3.12995 0.00000 0.00016 0.00008 0.00023 -3.12972 D45 -0.00536 0.00000 0.00018 0.00009 0.00027 -0.00509 D46 0.00189 0.00001 0.00019 0.00034 0.00053 0.00241 D47 3.12648 0.00001 0.00021 0.00035 0.00056 3.12704 D48 -0.66272 -0.00001 0.00028 0.00004 0.00032 -0.66240 D49 2.46187 -0.00001 0.00030 0.00005 0.00035 2.46223 D50 -1.52947 -0.00001 0.00142 -0.00106 0.00036 -1.52911 D51 1.60325 0.00000 0.00145 -0.00082 0.00062 1.60387 D52 0.23819 -0.00001 0.00094 -0.00093 0.00000 0.23819 D53 1.48903 0.00000 -0.00044 0.00091 0.00046 1.48949 D54 -2.22083 0.00000 -0.00036 0.00094 0.00058 -2.22026 D55 -0.26558 -0.00001 -0.00092 0.00090 -0.00004 -0.26562 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.003020 0.001800 NO RMS Displacement 0.000742 0.001200 YES Predicted change in Energy=-5.642343D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.681358 -0.807753 -0.468472 2 6 0 0.627942 -0.934816 -0.690832 3 6 0 2.124535 0.649464 1.871796 4 6 0 2.109281 1.800952 2.554854 5 6 0 -0.888887 1.640125 -0.159898 6 6 0 -1.386237 0.476025 -0.580108 7 1 0 -1.308675 -1.662197 -0.196300 8 1 0 2.884953 2.545911 2.509461 9 1 0 -1.425427 2.575070 -0.239885 10 1 0 -2.380652 0.405460 -1.030420 11 7 0 3.116921 0.321611 0.909417 12 1 0 3.977789 0.848268 0.973588 13 1 0 3.300924 -0.669031 0.806003 14 17 0 1.399912 -2.477263 -0.518724 15 1 0 1.316113 -0.139510 -0.978342 16 1 0 0.085667 1.748563 0.302702 17 1 0 1.298813 2.080738 3.206440 18 1 0 1.313819 -0.087586 1.945585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334113 0.000000 3 C 3.933621 3.364044 0.000000 4 C 4.871705 4.495917 1.338927 0.000000 5 C 2.475963 3.035290 3.766948 4.047808 0.000000 6 C 1.468809 2.461635 4.285724 4.878736 1.333815 7 H 1.094384 2.127000 4.626848 5.589693 3.329095 8 H 5.730071 5.239411 2.140412 1.076425 4.710391 9 H 3.471222 4.091330 4.557344 4.572087 1.080924 10 H 2.162237 3.311087 5.364616 5.912790 2.123104 11 N 4.195351 3.214719 1.420736 2.431307 4.350679 12 H 5.150689 4.143810 2.069022 2.626658 5.059285 13 H 4.183552 3.075059 2.063549 3.252585 4.880541 14 Cl 2.668609 1.733407 4.002010 5.315375 4.724430 15 H 2.167120 1.090299 3.065829 4.108282 2.949402 16 H 2.778091 2.912335 2.797688 3.028192 1.084210 17 H 5.076361 4.973164 2.124061 1.076894 4.038862 18 H 3.213572 2.852879 1.098156 2.137883 3.502849 6 7 8 9 10 6 C 0.000000 7 H 2.173779 0.000000 8 H 5.663296 6.528080 0.000000 9 H 2.126800 4.239099 5.112644 0.000000 10 H 1.093902 2.473882 6.696184 2.498921 0.000000 11 N 4.745625 4.974334 2.749811 5.199221 5.830377 12 H 5.596902 5.968063 2.536767 5.800785 6.681459 13 H 5.020153 4.820725 3.662055 5.827218 6.066901 14 Cl 4.060579 2.846881 6.050415 5.795374 4.781693 15 H 2.800030 3.133636 4.673062 3.928143 3.737081 16 H 2.136635 3.718397 3.652609 1.805801 3.108676 17 H 4.911471 5.690975 1.793880 4.420747 5.856279 18 H 3.739931 3.734240 3.117967 4.401078 4.769572 11 12 13 14 15 11 N 0.000000 12 H 1.011227 0.000000 13 H 1.012879 1.669859 0.000000 14 Cl 3.580698 4.464482 2.939124 0.000000 15 H 2.649372 3.445324 2.720984 2.383980 0.000000 16 H 3.404820 4.050832 4.054128 4.501065 2.592275 17 H 3.417069 3.698854 4.163145 5.887481 4.737320 18 H 2.119496 2.986191 2.363327 3.433771 2.924389 16 17 18 16 H 0.000000 17 H 3.164453 0.000000 18 H 2.752974 2.508308 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 -1.600197 -0.943514 -0.330221 2 6 0 -1.196323 0.134450 0.344122 3 6 0 2.064631 0.483663 -0.404893 4 6 0 3.212809 -0.202221 -0.467962 5 6 0 0.078558 -2.619911 0.378207 6 6 0 -1.163897 -2.304170 0.009864 7 1 0 -2.291148 -0.872936 -1.175964 8 1 0 4.037320 -0.072695 0.211815 9 1 0 0.386126 -3.628717 0.615079 10 1 0 -1.947257 -3.062690 -0.077415 11 7 0 1.748403 1.388782 0.643558 12 1 0 2.536156 1.729379 1.178366 13 1 0 1.129034 2.146237 0.381706 14 17 0 -1.733379 1.713966 -0.126409 15 1 0 -0.524224 0.147056 1.202538 16 1 0 0.884487 -1.899683 0.463429 17 1 0 3.399070 -0.958695 -1.211437 18 1 0 1.245579 0.324075 -1.118778 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4541532 1.1029149 0.6654679 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 213.2019046639 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\1st optimise to minimum.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 -0.000030 -0.000609 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) = 0.470408433582E-01 A.U. after 9 cycles NFock= 8 Conv=0.70D-08 -V/T= 1.0017 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 0.000015935 -0.000012043 0.000010823 2 6 0.000002982 0.000038361 -0.000003443 3 6 -0.000008622 -0.000001225 0.000009007 4 6 0.000007994 0.000011458 0.000001835 5 6 -0.000016874 -0.000003860 0.000010503 6 6 -0.000012008 0.000007673 -0.000004227 7 1 0.000000863 0.000002076 0.000003086 8 1 -0.000011056 -0.000003784 0.000004733 9 1 0.000003635 0.000003631 0.000006962 10 1 0.000004961 -0.000002011 0.000001936 11 7 -0.000004448 -0.000004662 -0.000008638 12 1 0.000002891 0.000001569 -0.000000099 13 1 0.000000034 -0.000001582 -0.000001113 14 17 0.000003138 -0.000011790 0.000001465 15 1 -0.000005779 -0.000017164 -0.000018148 16 1 0.000021892 -0.000004329 -0.000030704 17 1 0.000001009 0.000005887 0.000012886 18 1 -0.000006545 -0.000008202 0.000003138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038361 RMS 0.000010521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019698 RMS 0.000005607 Search for a local minimum. Step number 63 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 51 52 53 54 55 56 57 58 59 60 61 62 63 DE= -7.12D-08 DEPred=-5.64D-08 R= 1.26D+00 Trust test= 1.26D+00 RLast= 5.54D-03 DXMaxT set to 2.16D+00 ITU= 0 0 0 1 1 1 1 1 0 0 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 1 1 1 1 0 ITU= 0 1 0 Eigenvalues --- 0.00018 0.00034 0.00070 0.00107 0.00387 Eigenvalues --- 0.00421 0.00656 0.01224 0.01505 0.01667 Eigenvalues --- 0.02032 0.02165 0.02196 0.02439 0.02522 Eigenvalues --- 0.02880 0.03264 0.04138 0.04978 0.05997 Eigenvalues --- 0.07076 0.08564 0.10390 0.11992 0.13291 Eigenvalues --- 0.13965 0.15267 0.15975 0.16135 0.16371 Eigenvalues --- 0.17207 0.18288 0.26571 0.27880 0.32455 Eigenvalues --- 0.33483 0.33738 0.34517 0.35244 0.36484 Eigenvalues --- 0.37244 0.44610 0.46657 0.47679 0.49081 Eigenvalues --- 0.63281 0.74026 0.76803 En-DIIS/RFO-DIIS IScMMF= 0 using points: 63 62 61 60 59 RFO step: Lambda=-9.67132110D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.29319 -0.04443 -0.28021 -0.03425 0.06572 Iteration 1 RMS(Cart)= 0.00052687 RMS(Int)= 0.00000294 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52111 -0.00001 0.00000 -0.00001 -0.00002 2.52109 R2 2.77565 0.00001 0.00001 0.00003 0.00003 2.77568 R3 2.06809 0.00000 0.00000 0.00000 0.00001 2.06809 R4 3.27566 0.00001 0.00006 0.00002 0.00008 3.27575 R5 2.06037 -0.00002 -0.00002 -0.00003 -0.00005 2.06032 R6 5.39116 -0.00001 -0.00072 0.00003 -0.00069 5.39047 R7 2.53021 0.00001 0.00002 -0.00001 0.00001 2.53022 R8 2.68480 0.00001 -0.00003 0.00002 -0.00001 2.68480 R9 5.79358 0.00001 -0.00050 0.00016 -0.00034 5.79324 R10 2.07521 0.00000 0.00003 -0.00001 0.00002 2.07524 R11 2.03415 -0.00001 0.00003 -0.00003 0.00000 2.03414 R12 5.72245 0.00000 -0.00357 0.00104 -0.00252 5.71993 R13 2.03504 0.00000 -0.00003 0.00001 -0.00002 2.03502 R14 2.52055 0.00000 -0.00003 0.00001 -0.00001 2.52053 R15 2.04265 0.00000 -0.00003 0.00001 -0.00002 2.04263 R16 2.04886 0.00001 0.00004 0.00001 0.00004 2.04890 R17 7.63234 0.00000 -0.00436 0.00086 -0.00349 7.62885 R18 2.06717 -0.00001 -0.00001 -0.00001 -0.00002 2.06716 R19 1.91094 0.00000 -0.00001 0.00001 0.00000 1.91094 R20 1.91406 0.00000 0.00000 0.00000 0.00001 1.91407 A1 2.14307 0.00000 0.00002 0.00001 0.00003 2.14311 A2 2.12898 0.00000 0.00001 0.00000 0.00001 2.12898 A3 2.01110 0.00000 -0.00003 -0.00001 -0.00004 2.01106 A4 2.10049 -0.00001 -0.00005 -0.00002 -0.00007 2.10042 A5 2.20671 0.00001 0.00011 0.00002 0.00012 2.20684 A6 1.62446 -0.00001 -0.00057 -0.00007 -0.00064 1.62381 A7 1.97596 0.00000 -0.00006 0.00000 -0.00006 1.97590 A8 1.63628 0.00000 0.00012 0.00002 0.00014 1.63642 A9 1.44579 0.00001 0.00034 0.00001 0.00036 1.44615 A10 2.15554 0.00001 -0.00005 0.00004 -0.00001 2.15552 A11 2.33585 0.00000 -0.00036 0.00010 -0.00026 2.33559 A12 2.13474 0.00000 0.00002 -0.00001 -0.00001 2.13473 A13 1.04150 -0.00001 0.00009 -0.00003 0.00006 1.04156 A14 1.98920 -0.00001 0.00003 -0.00002 0.00002 1.98922 A15 1.26094 0.00000 0.00023 -0.00005 0.00018 1.26112 A16 2.17179 0.00000 -0.00002 0.00002 0.00000 2.17178 A17 1.17377 0.00000 0.00038 -0.00010 0.00028 1.17405 A18 2.14205 0.00000 -0.00001 0.00001 0.00000 2.14204 A19 2.05122 0.00000 -0.00021 0.00003 -0.00018 2.05104 A20 1.96929 -0.00001 0.00003 -0.00003 0.00001 1.96930 A21 1.52234 0.00001 -0.00027 0.00006 -0.00021 1.52213 A22 2.14897 0.00001 0.00010 0.00003 0.00013 2.14910 A23 2.16141 0.00000 0.00002 -0.00001 0.00002 2.16143 A24 2.16491 0.00000 0.00022 -0.00018 0.00003 2.16494 A25 1.97277 0.00000 -0.00012 -0.00002 -0.00014 1.97262 A26 1.80923 -0.00001 -0.00043 0.00005 -0.00037 1.80886 A27 0.54830 0.00001 0.00031 0.00019 0.00050 0.54879 A28 2.16509 0.00000 -0.00007 0.00001 -0.00005 2.16504 A29 1.99452 0.00000 0.00002 -0.00002 0.00000 1.99452 A30 2.12346 0.00000 0.00004 0.00001 0.00005 2.12351 A31 2.01692 0.00000 0.00003 0.00000 0.00003 2.01695 A32 2.00617 0.00000 0.00001 0.00001 0.00002 2.00619 A33 1.94035 0.00000 0.00002 0.00000 0.00002 1.94037 A34 1.68002 -0.00001 -0.00031 -0.00002 -0.00034 1.67968 A35 2.73818 -0.00002 -0.00029 -0.00031 -0.00060 2.73758 A36 1.44547 0.00000 0.00026 0.00001 0.00027 1.44574 A37 1.89095 -0.00001 -0.00024 0.00004 -0.00019 1.89076 D1 3.12618 0.00000 0.00004 0.00007 0.00011 3.12629 D2 -0.00720 0.00000 0.00024 0.00012 0.00036 -0.00684 D3 1.44779 0.00001 0.00025 0.00008 0.00033 1.44812 D4 -0.02436 0.00000 0.00008 0.00005 0.00013 -0.02423 D5 3.12545 0.00000 0.00027 0.00010 0.00038 3.12582 D6 -1.70275 0.00001 0.00028 0.00007 0.00035 -1.70240 D7 -0.69821 0.00000 -0.00048 0.00008 -0.00040 -0.69861 D8 2.45922 0.00000 -0.00045 0.00008 -0.00037 2.45886 D9 2.45177 0.00000 -0.00051 0.00010 -0.00041 2.45136 D10 -0.67398 0.00000 -0.00048 0.00010 -0.00038 -0.67437 D11 1.58904 -0.00001 -0.00058 -0.00002 -0.00060 1.58843 D12 -1.54484 0.00000 -0.00040 0.00003 -0.00037 -1.54521 D13 0.04382 0.00000 -0.00011 0.00006 -0.00005 0.04377 D14 -2.33363 -0.00001 0.00018 -0.00021 -0.00002 -2.33365 D15 1.84287 0.00000 0.00028 -0.00018 0.00010 1.84297 D16 -0.12843 0.00000 0.00035 -0.00018 0.00017 -0.12826 D17 -0.09971 0.00000 0.00002 0.00000 0.00002 -0.09969 D18 1.79696 -0.00001 -0.00001 -0.00003 -0.00004 1.79692 D19 3.02941 0.00000 -0.00005 -0.00004 -0.00009 3.02932 D20 -1.46519 0.00000 0.00010 -0.00004 0.00006 -1.46512 D21 0.43149 0.00000 0.00008 -0.00007 0.00001 0.43149 D22 1.66394 0.00001 0.00003 -0.00008 -0.00004 1.66389 D23 3.13993 0.00000 -0.00001 -0.00002 -0.00002 3.13991 D24 -1.24658 -0.00001 -0.00003 -0.00005 -0.00008 -1.24666 D25 -0.01413 0.00000 -0.00007 -0.00006 -0.00013 -0.01427 D26 0.34174 0.00000 0.00009 0.00008 0.00017 0.34191 D27 2.63877 0.00000 0.00017 0.00008 0.00025 2.63902 D28 2.52516 0.00000 -0.00031 0.00018 -0.00013 2.52503 D29 -1.46100 0.00000 -0.00023 0.00018 -0.00004 -1.46105 D30 -2.89051 0.00000 0.00011 0.00010 0.00020 -2.89031 D31 -0.59349 0.00000 0.00019 0.00010 0.00028 -0.59321 D32 -2.17967 0.00000 0.00016 -0.00011 0.00004 -2.17963 D33 2.20183 0.00000 0.00005 -0.00011 -0.00006 2.20176 D34 -0.11884 0.00000 0.00033 -0.00016 0.00016 -0.11868 D35 2.33636 0.00000 -0.00042 0.00015 -0.00027 2.33609 D36 -0.71578 0.00000 -0.00043 0.00013 -0.00031 -0.71609 D37 0.04747 0.00000 -0.00012 0.00007 -0.00006 0.04741 D38 1.74346 0.00000 0.00035 -0.00036 -0.00001 1.74345 D39 -2.47633 0.00000 0.00049 -0.00037 0.00012 -2.47621 D40 -0.48000 0.00000 0.00035 -0.00037 -0.00002 -0.48002 D41 -1.00807 0.00000 -0.00026 0.00015 -0.00010 -1.00817 D42 2.12237 0.00000 -0.00032 0.00012 -0.00020 2.12217 D43 0.04907 0.00000 0.00002 0.00007 0.00009 0.04916 D44 -3.12972 0.00000 0.00020 0.00005 0.00025 -3.12947 D45 -0.00509 0.00000 0.00016 0.00005 0.00022 -0.00487 D46 0.00241 0.00001 0.00028 0.00006 0.00034 0.00275 D47 3.12704 0.00001 0.00025 0.00006 0.00031 3.12735 D48 -0.66240 -0.00001 -0.00015 -0.00013 -0.00028 -0.66268 D49 2.46223 -0.00001 -0.00019 -0.00012 -0.00031 2.46191 D50 -1.52911 -0.00001 -0.00064 0.00034 -0.00030 -1.52941 D51 1.60387 0.00000 -0.00056 0.00035 -0.00022 1.60366 D52 0.23819 -0.00001 -0.00015 0.00007 -0.00008 0.23811 D53 1.48949 0.00000 0.00001 0.00000 0.00001 1.48950 D54 -2.22026 0.00000 -0.00016 -0.00014 -0.00030 -2.22056 D55 -0.26562 -0.00001 0.00017 -0.00033 -0.00016 -0.26578 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001790 0.001800 YES RMS Displacement 0.000527 0.001200 YES Predicted change in Energy=-2.572299D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3341 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4688 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0944 -DE/DX = 0.0 ! ! R4 R(2,14) 1.7334 -DE/DX = 0.0 ! ! R5 R(2,15) 1.0903 -DE/DX = 0.0 ! ! R6 R(2,18) 2.8529 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3389 -DE/DX = 0.0 ! ! R8 R(3,11) 1.4207 -DE/DX = 0.0 ! ! R9 R(3,15) 3.0658 -DE/DX = 0.0 ! ! R10 R(3,18) 1.0982 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0764 -DE/DX = 0.0 ! ! R12 R(4,16) 3.0282 -DE/DX = 0.0 ! ! R13 R(4,17) 1.0769 -DE/DX = 0.0 ! ! R14 R(5,6) 1.3338 -DE/DX = 0.0 ! ! R15 R(5,9) 1.0809 -DE/DX = 0.0 ! ! R16 R(5,16) 1.0842 -DE/DX = 0.0 ! ! R17 R(5,17) 4.0389 -DE/DX = 0.0 ! ! R18 R(6,10) 1.0939 -DE/DX = 0.0 ! ! R19 R(11,12) 1.0112 -DE/DX = 0.0 ! ! R20 R(11,13) 1.0129 -DE/DX = 0.0 ! ! A1 A(2,1,6) 122.7891 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.9814 -DE/DX = 0.0 ! ! A3 A(6,1,7) 115.2277 -DE/DX = 0.0 ! ! A4 A(1,2,14) 120.349 -DE/DX = 0.0 ! ! A5 A(1,2,15) 126.4353 -DE/DX = 0.0 ! ! A6 A(1,2,18) 93.0745 -DE/DX = 0.0 ! ! A7 A(14,2,15) 113.2142 -DE/DX = 0.0 ! ! A8 A(14,2,18) 93.7518 -DE/DX = 0.0 ! ! A9 A(15,2,18) 82.8378 -DE/DX = 0.0 ! ! A10 A(4,3,11) 123.5032 -DE/DX = 0.0 ! ! A11 A(4,3,15) 133.8344 -DE/DX = 0.0 ! ! A12 A(4,3,18) 122.3115 -DE/DX = 0.0 ! ! A13 A(11,3,15) 59.6737 -DE/DX = 0.0 ! ! A14 A(11,3,18) 113.9729 -DE/DX = 0.0 ! ! A15 A(15,3,18) 72.2464 -DE/DX = 0.0 ! ! A16 A(3,4,8) 124.4343 -DE/DX = 0.0 ! ! A17 A(3,4,16) 67.2519 -DE/DX = 0.0 ! ! A18 A(3,4,17) 122.7303 -DE/DX = 0.0 ! ! A19 A(8,4,16) 117.5263 -DE/DX = 0.0 ! ! A20 A(8,4,17) 112.8321 -DE/DX = 0.0 ! ! A21 A(16,4,17) 87.2239 -DE/DX = 0.0 ! ! A22 A(6,5,9) 123.1269 -DE/DX = 0.0 ! ! A23 A(6,5,16) 123.8399 -DE/DX = 0.0 ! ! A24 A(6,5,17) 124.04 -DE/DX = 0.0 ! ! A25 A(9,5,16) 113.0313 -DE/DX = 0.0 ! ! A26 A(9,5,17) 103.6614 -DE/DX = 0.0 ! ! A27 A(16,5,17) 31.4151 -DE/DX = 0.0 ! ! A28 A(1,6,5) 124.0507 -DE/DX = 0.0 ! ! A29 A(1,6,10) 114.2777 -DE/DX = 0.0 ! ! A30 A(5,6,10) 121.6652 -DE/DX = 0.0 ! ! A31 A(3,11,12) 115.5611 -DE/DX = 0.0 ! ! A32 A(3,11,13) 114.945 -DE/DX = 0.0 ! ! A33 A(12,11,13) 111.1741 -DE/DX = 0.0 ! ! A34 A(2,15,3) 96.2579 -DE/DX = 0.0 ! ! A35 A(4,16,5) 156.8863 -DE/DX = 0.0 ! ! A36 A(4,17,5) 82.8193 -DE/DX = 0.0 ! ! A37 A(2,18,3) 108.3434 -DE/DX = 0.0 ! ! D1 D(6,1,2,14) 179.1169 -DE/DX = 0.0 ! ! D2 D(6,1,2,15) -0.4125 -DE/DX = 0.0 ! ! D3 D(6,1,2,18) 82.9525 -DE/DX = 0.0 ! ! D4 D(7,1,2,14) -1.3958 -DE/DX = 0.0 ! ! D5 D(7,1,2,15) 179.0749 -DE/DX = 0.0 ! ! D6 D(7,1,2,18) -97.5602 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -40.0045 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 140.903 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) 140.4762 -DE/DX = 0.0 ! ! D10 D(7,1,6,10) -38.6163 -DE/DX = 0.0 ! ! D11 D(1,2,15,3) 91.0452 -DE/DX = 0.0 ! ! D12 D(14,2,15,3) -88.5129 -DE/DX = 0.0 ! ! D13 D(18,2,15,3) 2.5107 -DE/DX = 0.0 ! ! D14 D(1,2,18,3) -133.7072 -DE/DX = 0.0 ! ! D15 D(14,2,18,3) 105.5888 -DE/DX = 0.0 ! ! D16 D(15,2,18,3) -7.3584 -DE/DX = 0.0 ! ! D17 D(11,3,4,8) -5.713 -DE/DX = 0.0 ! ! D18 D(11,3,4,16) 102.9583 -DE/DX = 0.0 ! ! D19 D(11,3,4,17) 173.5726 -DE/DX = 0.0 ! ! D20 D(15,3,4,8) -83.949 -DE/DX = 0.0 ! ! D21 D(15,3,4,16) 24.7223 -DE/DX = 0.0 ! ! D22 D(15,3,4,17) 95.3365 -DE/DX = 0.0 ! ! D23 D(18,3,4,8) 179.9046 -DE/DX = 0.0 ! ! D24 D(18,3,4,16) -71.424 -DE/DX = 0.0 ! ! D25 D(18,3,4,17) -0.8098 -DE/DX = 0.0 ! ! D26 D(4,3,11,12) 19.5805 -DE/DX = 0.0 ! ! D27 D(4,3,11,13) 151.1903 -DE/DX = 0.0 ! ! D28 D(15,3,11,12) 144.681 -DE/DX = 0.0 ! ! D29 D(15,3,11,13) -83.7092 -DE/DX = 0.0 ! ! D30 D(18,3,11,12) -165.6143 -DE/DX = 0.0 ! ! D31 D(18,3,11,13) -34.0045 -DE/DX = 0.0 ! ! D32 D(4,3,15,2) -124.8861 -DE/DX = 0.0 ! ! D33 D(11,3,15,2) 126.1554 -DE/DX = 0.0 ! ! D34 D(18,3,15,2) -6.809 -DE/DX = 0.0 ! ! D35 D(4,3,18,2) 133.8635 -DE/DX = 0.0 ! ! D36 D(11,3,18,2) -41.0113 -DE/DX = 0.0 ! ! D37 D(15,3,18,2) 2.7198 -DE/DX = 0.0 ! ! D38 D(3,4,16,5) 99.8932 -DE/DX = 0.0 ! ! D39 D(8,4,16,5) -141.8835 -DE/DX = 0.0 ! ! D40 D(17,4,16,5) -27.5021 -DE/DX = 0.0 ! ! D41 D(3,4,17,5) -57.758 -DE/DX = 0.0 ! ! D42 D(8,4,17,5) 121.6026 -DE/DX = 0.0 ! ! D43 D(16,4,17,5) 2.8113 -DE/DX = 0.0 ! ! D44 D(9,5,6,1) -179.3197 -DE/DX = 0.0 ! ! D45 D(9,5,6,10) -0.2917 -DE/DX = 0.0 ! ! D46 D(16,5,6,1) 0.1383 -DE/DX = 0.0 ! ! D47 D(16,5,6,10) 179.1663 -DE/DX = 0.0 ! ! D48 D(17,5,6,1) -37.9528 -DE/DX = 0.0 ! ! D49 D(17,5,6,10) 141.0752 -DE/DX = 0.0 ! ! D50 D(6,5,16,4) -87.6116 -DE/DX = 0.0 ! ! D51 D(9,5,16,4) 91.8952 -DE/DX = 0.0 ! ! D52 D(17,5,16,4) 13.6472 -DE/DX = 0.0 ! ! D53 D(6,5,17,4) 85.3414 -DE/DX = 0.0 ! ! D54 D(9,5,17,4) -127.2114 -DE/DX = 0.0 ! ! D55 D(16,5,17,4) -15.2189 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.681358 -0.807753 -0.468472 2 6 0 0.627942 -0.934816 -0.690832 3 6 0 2.124535 0.649464 1.871796 4 6 0 2.109281 1.800952 2.554854 5 6 0 -0.888887 1.640125 -0.159898 6 6 0 -1.386237 0.476025 -0.580108 7 1 0 -1.308675 -1.662197 -0.196300 8 1 0 2.884953 2.545911 2.509461 9 1 0 -1.425427 2.575070 -0.239885 10 1 0 -2.380652 0.405460 -1.030420 11 7 0 3.116921 0.321611 0.909417 12 1 0 3.977789 0.848268 0.973588 13 1 0 3.300924 -0.669031 0.806003 14 17 0 1.399912 -2.477263 -0.518724 15 1 0 1.316113 -0.139510 -0.978342 16 1 0 0.085667 1.748563 0.302702 17 1 0 1.298813 2.080738 3.206440 18 1 0 1.313819 -0.087586 1.945585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334113 0.000000 3 C 3.933621 3.364044 0.000000 4 C 4.871705 4.495917 1.338927 0.000000 5 C 2.475963 3.035290 3.766948 4.047808 0.000000 6 C 1.468809 2.461635 4.285724 4.878736 1.333815 7 H 1.094384 2.127000 4.626848 5.589693 3.329095 8 H 5.730071 5.239411 2.140412 1.076425 4.710391 9 H 3.471222 4.091330 4.557344 4.572087 1.080924 10 H 2.162237 3.311087 5.364616 5.912790 2.123104 11 N 4.195351 3.214719 1.420736 2.431307 4.350679 12 H 5.150689 4.143810 2.069022 2.626658 5.059285 13 H 4.183552 3.075059 2.063549 3.252585 4.880541 14 Cl 2.668609 1.733407 4.002010 5.315375 4.724430 15 H 2.167120 1.090299 3.065829 4.108282 2.949402 16 H 2.778091 2.912335 2.797688 3.028192 1.084210 17 H 5.076361 4.973164 2.124061 1.076894 4.038862 18 H 3.213572 2.852879 1.098156 2.137883 3.502849 6 7 8 9 10 6 C 0.000000 7 H 2.173779 0.000000 8 H 5.663296 6.528080 0.000000 9 H 2.126800 4.239099 5.112644 0.000000 10 H 1.093902 2.473882 6.696184 2.498921 0.000000 11 N 4.745625 4.974334 2.749811 5.199221 5.830377 12 H 5.596902 5.968063 2.536767 5.800785 6.681459 13 H 5.020153 4.820725 3.662055 5.827218 6.066901 14 Cl 4.060579 2.846881 6.050415 5.795374 4.781693 15 H 2.800030 3.133636 4.673062 3.928143 3.737081 16 H 2.136635 3.718397 3.652609 1.805801 3.108676 17 H 4.911471 5.690975 1.793880 4.420747 5.856279 18 H 3.739931 3.734240 3.117967 4.401078 4.769572 11 12 13 14 15 11 N 0.000000 12 H 1.011227 0.000000 13 H 1.012879 1.669859 0.000000 14 Cl 3.580698 4.464482 2.939124 0.000000 15 H 2.649372 3.445324 2.720984 2.383980 0.000000 16 H 3.404820 4.050832 4.054128 4.501065 2.592275 17 H 3.417069 3.698854 4.163145 5.887481 4.737320 18 H 2.119496 2.986191 2.363327 3.433771 2.924389 16 17 18 16 H 0.000000 17 H 3.164453 0.000000 18 H 2.752974 2.508308 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 -1.600197 -0.943514 -0.330221 2 6 0 -1.196323 0.134450 0.344122 3 6 0 2.064631 0.483663 -0.404893 4 6 0 3.212809 -0.202221 -0.467962 5 6 0 0.078558 -2.619911 0.378207 6 6 0 -1.163897 -2.304170 0.009864 7 1 0 -2.291148 -0.872936 -1.175964 8 1 0 4.037320 -0.072695 0.211815 9 1 0 0.386126 -3.628717 0.615079 10 1 0 -1.947257 -3.062690 -0.077415 11 7 0 1.748403 1.388782 0.643558 12 1 0 2.536156 1.729379 1.178366 13 1 0 1.129034 2.146237 0.381706 14 17 0 -1.733379 1.713966 -0.126409 15 1 0 -0.524224 0.147056 1.202538 16 1 0 0.884487 -1.899683 0.463429 17 1 0 3.399070 -0.958695 -1.211437 18 1 0 1.245579 0.324075 -1.118778 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4541532 1.1029149 0.6654679 ********************************************************************** 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 -- -1.16430 -1.05533 -0.99182 -0.94937 -0.92176 Alpha occ. eigenvalues -- -0.80406 -0.75703 -0.69674 -0.65425 -0.62538 Alpha occ. eigenvalues -- -0.58989 -0.56819 -0.54838 -0.51733 -0.49115 Alpha occ. eigenvalues -- -0.47137 -0.46498 -0.45395 -0.44258 -0.40984 Alpha occ. eigenvalues -- -0.40315 -0.35312 -0.32870 Alpha virt. eigenvalues -- 0.00352 0.03505 0.04488 0.05254 0.11326 Alpha virt. eigenvalues -- 0.15495 0.18186 0.19156 0.19238 0.20162 Alpha virt. eigenvalues -- 0.20556 0.20834 0.21725 0.21972 0.22706 Alpha virt. eigenvalues -- 0.23484 0.23738 0.24546 0.25564 3.25145 Alpha virt. eigenvalues -- 3.25253 3.25318 3.26642 3.26652 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169912 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.105669 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.925861 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.512267 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.320182 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.109866 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 Cl 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 0.833525 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.835934 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847594 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853317 0.000000 0.000000 11 N 0.000000 0.000000 0.000000 0.000000 5.506965 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.767783 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 Cl 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 H 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 0.762293 0.000000 0.000000 0.000000 0.000000 0.000000 14 Cl 0.000000 7.119255 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.806994 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834139 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.831334 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857110 Mulliken charges: 1 1 C -0.169912 2 C -0.105669 3 C 0.074139 4 C -0.512267 5 C -0.320182 6 C -0.109866 7 H 0.166475 8 H 0.164066 9 H 0.152406 10 H 0.146683 11 N -0.506965 12 H 0.232217 13 H 0.237707 14 Cl -0.119255 15 H 0.193006 16 H 0.165861 17 H 0.168666 18 H 0.142890 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003437 2 C 0.087337 3 C 0.217029 4 C -0.179535 5 C -0.001915 6 C 0.036817 11 N -0.037041 14 Cl -0.119255 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5054 Y= -0.2235 Z= -0.1643 Tot= 0.5765 N-N= 2.132019046639D+02 E-N=-3.700734853242D+02 KE=-2.691090595890D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RPM6|ZDO|C6H10Cl1N1|TW2115|14-Nov- 2017|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Titl e Card Required||0,1|C,-0.6813584924,-0.8077530872,-0.4684719682|C,0.6 2794238,-0.9348162174,-0.6908320002|C,2.1245346664,0.649463599,1.87179 60686|C,2.1092806501,1.8009519184,2.5548540492|C,-0.8888865098,1.64012 49955,-0.1598979194|C,-1.3862365202,0.4760246361,-0.5801084859|H,-1.30 86750307,-1.6621966352,-0.196300043|H,2.8849527932,2.5459107162,2.5094 605327|H,-1.4254272973,2.5750699948,-0.2398847486|H,-2.3806515162,0.40 54597881,-1.030420332|N,3.1169209587,0.3216109999,0.9094167826|H,3.977 7893111,0.8482679501,0.973587923|H,3.3009240471,-0.6690310048,0.806002 9281|Cl,1.3999118519,-2.4772630602,-0.518723541|H,1.316113044,-0.13950 98245,-0.9783416437|H,0.0856667324,1.7485632197,0.3027017218|H,1.29881 34763,2.0807377131,3.2064402259|H,1.3138189254,-0.0875857517,1.9455850 602||Version=EM64W-G09RevD.01|State=1-A|HF=0.0470408|RMSD=7.044e-009|R MSF=1.052e-005|Dipole=-0.0013278,0.1571412,0.1635544|PG=C01 [X(C6H10Cl 1N1)]||@ ... THE UNIVERSE IS NOT ONLY QUEERER THAN WE SUPPOSE, BUT QUEERER THAN WE CAN SUPPOSE ... -- J. B. S. HALDANE Job cpu time: 0 days 0 hours 13 minutes 53.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 11:46:50 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\tw2115\transition\day 2\excercise 1\extension\1st optimise to minimum.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.6813584924,-0.8077530872,-0.4684719682 C,0,0.62794238,-0.9348162174,-0.6908320002 C,0,2.1245346664,0.649463599,1.8717960686 C,0,2.1092806501,1.8009519184,2.5548540492 C,0,-0.8888865098,1.6401249955,-0.1598979194 C,0,-1.3862365202,0.4760246361,-0.5801084859 H,0,-1.3086750307,-1.6621966352,-0.196300043 H,0,2.8849527932,2.5459107162,2.5094605327 H,0,-1.4254272973,2.5750699948,-0.2398847486 H,0,-2.3806515162,0.4054597881,-1.030420332 N,0,3.1169209587,0.3216109999,0.9094167826 H,0,3.9777893111,0.8482679501,0.973587923 H,0,3.3009240471,-0.6690310048,0.8060029281 Cl,0,1.3999118519,-2.4772630602,-0.518723541 H,0,1.316113044,-0.1395098245,-0.9783416437 H,0,0.0856667324,1.7485632197,0.3027017218 H,0,1.2988134763,2.0807377131,3.2064402259 H,0,1.3138189254,-0.0875857517,1.9455850602 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3341 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4688 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0944 calculate D2E/DX2 analytically ! ! R4 R(2,14) 1.7334 calculate D2E/DX2 analytically ! ! R5 R(2,15) 1.0903 calculate D2E/DX2 analytically ! ! R6 R(2,18) 2.8529 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3389 calculate D2E/DX2 analytically ! ! R8 R(3,11) 1.4207 calculate D2E/DX2 analytically ! ! R9 R(3,15) 3.0658 calculate D2E/DX2 analytically ! ! R10 R(3,18) 1.0982 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.0764 calculate D2E/DX2 analytically ! ! R12 R(4,16) 3.0282 calculate D2E/DX2 analytically ! ! R13 R(4,17) 1.0769 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.3338 calculate D2E/DX2 analytically ! ! R15 R(5,9) 1.0809 calculate D2E/DX2 analytically ! ! R16 R(5,16) 1.0842 calculate D2E/DX2 analytically ! ! R17 R(5,17) 4.0389 calculate D2E/DX2 analytically ! ! R18 R(6,10) 1.0939 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.0112 calculate D2E/DX2 analytically ! ! R20 R(11,13) 1.0129 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 122.7891 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.9814 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 115.2277 calculate D2E/DX2 analytically ! ! A4 A(1,2,14) 120.349 calculate D2E/DX2 analytically ! ! A5 A(1,2,15) 126.4353 calculate D2E/DX2 analytically ! ! A6 A(1,2,18) 93.0745 calculate D2E/DX2 analytically ! ! A7 A(14,2,15) 113.2142 calculate D2E/DX2 analytically ! ! A8 A(14,2,18) 93.7518 calculate D2E/DX2 analytically ! ! A9 A(15,2,18) 82.8378 calculate D2E/DX2 analytically ! ! A10 A(4,3,11) 123.5032 calculate D2E/DX2 analytically ! ! A11 A(4,3,15) 133.8344 calculate D2E/DX2 analytically ! ! A12 A(4,3,18) 122.3115 calculate D2E/DX2 analytically ! ! A13 A(11,3,15) 59.6737 calculate D2E/DX2 analytically ! ! A14 A(11,3,18) 113.9729 calculate D2E/DX2 analytically ! ! A15 A(15,3,18) 72.2464 calculate D2E/DX2 analytically ! ! A16 A(3,4,8) 124.4343 calculate D2E/DX2 analytically ! ! A17 A(3,4,16) 67.2519 calculate D2E/DX2 analytically ! ! A18 A(3,4,17) 122.7303 calculate D2E/DX2 analytically ! ! A19 A(8,4,16) 117.5263 calculate D2E/DX2 analytically ! ! A20 A(8,4,17) 112.8321 calculate D2E/DX2 analytically ! ! A21 A(16,4,17) 87.2239 calculate D2E/DX2 analytically ! ! A22 A(6,5,9) 123.1269 calculate D2E/DX2 analytically ! ! A23 A(6,5,16) 123.8399 calculate D2E/DX2 analytically ! ! A24 A(6,5,17) 124.04 calculate D2E/DX2 analytically ! ! A25 A(9,5,16) 113.0313 calculate D2E/DX2 analytically ! ! A26 A(9,5,17) 103.6614 calculate D2E/DX2 analytically ! ! A27 A(16,5,17) 31.4151 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 124.0507 calculate D2E/DX2 analytically ! ! A29 A(1,6,10) 114.2777 calculate D2E/DX2 analytically ! ! A30 A(5,6,10) 121.6652 calculate D2E/DX2 analytically ! ! A31 A(3,11,12) 115.5611 calculate D2E/DX2 analytically ! ! A32 A(3,11,13) 114.945 calculate D2E/DX2 analytically ! ! A33 A(12,11,13) 111.1741 calculate D2E/DX2 analytically ! ! A34 A(2,15,3) 96.2579 calculate D2E/DX2 analytically ! ! A35 A(4,16,5) 156.8863 calculate D2E/DX2 analytically ! ! A36 A(4,17,5) 82.8193 calculate D2E/DX2 analytically ! ! A37 A(2,18,3) 108.3434 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,14) 179.1169 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,15) -0.4125 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,18) 82.9525 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,14) -1.3958 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,15) 179.0749 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,18) -97.5602 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -40.0045 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 140.903 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) 140.4762 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,10) -38.6163 calculate D2E/DX2 analytically ! ! D11 D(1,2,15,3) 91.0452 calculate D2E/DX2 analytically ! ! D12 D(14,2,15,3) -88.5129 calculate D2E/DX2 analytically ! ! D13 D(18,2,15,3) 2.5107 calculate D2E/DX2 analytically ! ! D14 D(1,2,18,3) -133.7072 calculate D2E/DX2 analytically ! ! D15 D(14,2,18,3) 105.5888 calculate D2E/DX2 analytically ! ! D16 D(15,2,18,3) -7.3584 calculate D2E/DX2 analytically ! ! D17 D(11,3,4,8) -5.713 calculate D2E/DX2 analytically ! ! D18 D(11,3,4,16) 102.9583 calculate D2E/DX2 analytically ! ! D19 D(11,3,4,17) 173.5726 calculate D2E/DX2 analytically ! ! D20 D(15,3,4,8) -83.949 calculate D2E/DX2 analytically ! ! D21 D(15,3,4,16) 24.7223 calculate D2E/DX2 analytically ! ! D22 D(15,3,4,17) 95.3365 calculate D2E/DX2 analytically ! ! D23 D(18,3,4,8) 179.9046 calculate D2E/DX2 analytically ! ! D24 D(18,3,4,16) -71.424 calculate D2E/DX2 analytically ! ! D25 D(18,3,4,17) -0.8098 calculate D2E/DX2 analytically ! ! D26 D(4,3,11,12) 19.5805 calculate D2E/DX2 analytically ! ! D27 D(4,3,11,13) 151.1903 calculate D2E/DX2 analytically ! ! D28 D(15,3,11,12) 144.681 calculate D2E/DX2 analytically ! ! D29 D(15,3,11,13) -83.7092 calculate D2E/DX2 analytically ! ! D30 D(18,3,11,12) -165.6143 calculate D2E/DX2 analytically ! ! D31 D(18,3,11,13) -34.0045 calculate D2E/DX2 analytically ! ! D32 D(4,3,15,2) -124.8861 calculate D2E/DX2 analytically ! ! D33 D(11,3,15,2) 126.1554 calculate D2E/DX2 analytically ! ! D34 D(18,3,15,2) -6.809 calculate D2E/DX2 analytically ! ! D35 D(4,3,18,2) 133.8635 calculate D2E/DX2 analytically ! ! D36 D(11,3,18,2) -41.0113 calculate D2E/DX2 analytically ! ! D37 D(15,3,18,2) 2.7198 calculate D2E/DX2 analytically ! ! D38 D(3,4,16,5) 99.8932 calculate D2E/DX2 analytically ! ! D39 D(8,4,16,5) -141.8835 calculate D2E/DX2 analytically ! ! D40 D(17,4,16,5) -27.5021 calculate D2E/DX2 analytically ! ! D41 D(3,4,17,5) -57.758 calculate D2E/DX2 analytically ! ! D42 D(8,4,17,5) 121.6026 calculate D2E/DX2 analytically ! ! D43 D(16,4,17,5) 2.8113 calculate D2E/DX2 analytically ! ! D44 D(9,5,6,1) -179.3197 calculate D2E/DX2 analytically ! ! D45 D(9,5,6,10) -0.2917 calculate D2E/DX2 analytically ! ! D46 D(16,5,6,1) 0.1383 calculate D2E/DX2 analytically ! ! D47 D(16,5,6,10) 179.1663 calculate D2E/DX2 analytically ! ! D48 D(17,5,6,1) -37.9528 calculate D2E/DX2 analytically ! ! D49 D(17,5,6,10) 141.0752 calculate D2E/DX2 analytically ! ! D50 D(6,5,16,4) -87.6116 calculate D2E/DX2 analytically ! ! D51 D(9,5,16,4) 91.8952 calculate D2E/DX2 analytically ! ! D52 D(17,5,16,4) 13.6472 calculate D2E/DX2 analytically ! ! D53 D(6,5,17,4) 85.3414 calculate D2E/DX2 analytically ! ! D54 D(9,5,17,4) -127.2114 calculate D2E/DX2 analytically ! ! D55 D(16,5,17,4) -15.2189 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.681358 -0.807753 -0.468472 2 6 0 0.627942 -0.934816 -0.690832 3 6 0 2.124535 0.649464 1.871796 4 6 0 2.109281 1.800952 2.554854 5 6 0 -0.888887 1.640125 -0.159898 6 6 0 -1.386237 0.476025 -0.580108 7 1 0 -1.308675 -1.662197 -0.196300 8 1 0 2.884953 2.545911 2.509461 9 1 0 -1.425427 2.575070 -0.239885 10 1 0 -2.380652 0.405460 -1.030420 11 7 0 3.116921 0.321611 0.909417 12 1 0 3.977789 0.848268 0.973588 13 1 0 3.300924 -0.669031 0.806003 14 17 0 1.399912 -2.477263 -0.518724 15 1 0 1.316113 -0.139510 -0.978342 16 1 0 0.085667 1.748563 0.302702 17 1 0 1.298813 2.080738 3.206440 18 1 0 1.313819 -0.087586 1.945585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334113 0.000000 3 C 3.933621 3.364044 0.000000 4 C 4.871705 4.495917 1.338927 0.000000 5 C 2.475963 3.035290 3.766948 4.047808 0.000000 6 C 1.468809 2.461635 4.285724 4.878736 1.333815 7 H 1.094384 2.127000 4.626848 5.589693 3.329095 8 H 5.730071 5.239411 2.140412 1.076425 4.710391 9 H 3.471222 4.091330 4.557344 4.572087 1.080924 10 H 2.162237 3.311087 5.364616 5.912790 2.123104 11 N 4.195351 3.214719 1.420736 2.431307 4.350679 12 H 5.150689 4.143810 2.069022 2.626658 5.059285 13 H 4.183552 3.075059 2.063549 3.252585 4.880541 14 Cl 2.668609 1.733407 4.002010 5.315375 4.724430 15 H 2.167120 1.090299 3.065829 4.108282 2.949402 16 H 2.778091 2.912335 2.797688 3.028192 1.084210 17 H 5.076361 4.973164 2.124061 1.076894 4.038862 18 H 3.213572 2.852879 1.098156 2.137883 3.502849 6 7 8 9 10 6 C 0.000000 7 H 2.173779 0.000000 8 H 5.663296 6.528080 0.000000 9 H 2.126800 4.239099 5.112644 0.000000 10 H 1.093902 2.473882 6.696184 2.498921 0.000000 11 N 4.745625 4.974334 2.749811 5.199221 5.830377 12 H 5.596902 5.968063 2.536767 5.800785 6.681459 13 H 5.020153 4.820725 3.662055 5.827218 6.066901 14 Cl 4.060579 2.846881 6.050415 5.795374 4.781693 15 H 2.800030 3.133636 4.673062 3.928143 3.737081 16 H 2.136635 3.718397 3.652609 1.805801 3.108676 17 H 4.911471 5.690975 1.793880 4.420747 5.856279 18 H 3.739931 3.734240 3.117967 4.401078 4.769572 11 12 13 14 15 11 N 0.000000 12 H 1.011227 0.000000 13 H 1.012879 1.669859 0.000000 14 Cl 3.580698 4.464482 2.939124 0.000000 15 H 2.649372 3.445324 2.720984 2.383980 0.000000 16 H 3.404820 4.050832 4.054128 4.501065 2.592275 17 H 3.417069 3.698854 4.163145 5.887481 4.737320 18 H 2.119496 2.986191 2.363327 3.433771 2.924389 16 17 18 16 H 0.000000 17 H 3.164453 0.000000 18 H 2.752974 2.508308 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 -1.600197 -0.943514 -0.330221 2 6 0 -1.196323 0.134450 0.344122 3 6 0 2.064631 0.483663 -0.404893 4 6 0 3.212809 -0.202221 -0.467962 5 6 0 0.078558 -2.619911 0.378207 6 6 0 -1.163897 -2.304170 0.009864 7 1 0 -2.291148 -0.872936 -1.175964 8 1 0 4.037320 -0.072695 0.211815 9 1 0 0.386126 -3.628717 0.615079 10 1 0 -1.947257 -3.062690 -0.077415 11 7 0 1.748403 1.388782 0.643558 12 1 0 2.536156 1.729379 1.178366 13 1 0 1.129034 2.146237 0.381706 14 17 0 -1.733379 1.713966 -0.126409 15 1 0 -0.524224 0.147056 1.202538 16 1 0 0.884487 -1.899683 0.463429 17 1 0 3.399070 -0.958695 -1.211437 18 1 0 1.245579 0.324075 -1.118778 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4541532 1.1029149 0.6654679 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 213.2019046639 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\1st optimise to minimum.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) = 0.470408433599E-01 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 1.0017 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=2.40D-01 Max=3.56D+00 NDo= 57 AX will form 57 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=3.23D-02 Max=2.57D-01 NDo= 57 LinEq1: Iter= 2 NonCon= 57 RMS=6.24D-03 Max=5.70D-02 NDo= 57 LinEq1: Iter= 3 NonCon= 57 RMS=1.28D-03 Max=8.88D-03 NDo= 57 LinEq1: Iter= 4 NonCon= 57 RMS=1.97D-04 Max=1.60D-03 NDo= 57 LinEq1: Iter= 5 NonCon= 57 RMS=3.55D-05 Max=3.03D-04 NDo= 57 LinEq1: Iter= 6 NonCon= 57 RMS=7.88D-06 Max=6.48D-05 NDo= 57 LinEq1: Iter= 7 NonCon= 37 RMS=1.43D-06 Max=1.01D-05 NDo= 57 LinEq1: Iter= 8 NonCon= 3 RMS=2.19D-07 Max=1.06D-06 NDo= 57 LinEq1: Iter= 9 NonCon= 3 RMS=2.58D-08 Max=1.98D-07 NDo= 57 LinEq1: Iter= 10 NonCon= 0 RMS=4.03D-09 Max=2.24D-08 NDo= 57 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 65.69 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 -- -1.16430 -1.05533 -0.99182 -0.94937 -0.92176 Alpha occ. eigenvalues -- -0.80406 -0.75703 -0.69674 -0.65425 -0.62538 Alpha occ. eigenvalues -- -0.58989 -0.56819 -0.54838 -0.51733 -0.49115 Alpha occ. eigenvalues -- -0.47137 -0.46498 -0.45395 -0.44258 -0.40984 Alpha occ. eigenvalues -- -0.40315 -0.35312 -0.32870 Alpha virt. eigenvalues -- 0.00352 0.03505 0.04488 0.05254 0.11326 Alpha virt. eigenvalues -- 0.15495 0.18186 0.19156 0.19238 0.20162 Alpha virt. eigenvalues -- 0.20556 0.20834 0.21725 0.21972 0.22706 Alpha virt. eigenvalues -- 0.23484 0.23738 0.24546 0.25564 3.25145 Alpha virt. eigenvalues -- 3.25253 3.25318 3.26642 3.26652 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169912 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.105669 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.925861 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.512267 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.320182 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.109866 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 Cl 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 0.833525 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.835934 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847594 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853317 0.000000 0.000000 11 N 0.000000 0.000000 0.000000 0.000000 5.506965 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.767783 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 Cl 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 H 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 0.762293 0.000000 0.000000 0.000000 0.000000 0.000000 14 Cl 0.000000 7.119255 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.806994 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.834139 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.831334 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857110 Mulliken charges: 1 1 C -0.169912 2 C -0.105669 3 C 0.074139 4 C -0.512267 5 C -0.320182 6 C -0.109866 7 H 0.166475 8 H 0.164066 9 H 0.152406 10 H 0.146683 11 N -0.506965 12 H 0.232217 13 H 0.237707 14 Cl -0.119255 15 H 0.193006 16 H 0.165861 17 H 0.168666 18 H 0.142890 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003437 2 C 0.087337 3 C 0.217029 4 C -0.179535 5 C -0.001915 6 C 0.036817 11 N -0.037041 14 Cl -0.119255 APT charges: 1 1 C -0.228617 2 C 0.284001 3 C 0.484970 4 C -0.734364 5 C -0.398971 6 C -0.098592 7 H 0.186345 8 H 0.207913 9 H 0.200889 10 H 0.157793 11 N -0.865526 12 H 0.260996 13 H 0.299529 14 Cl -0.456535 15 H 0.177121 16 H 0.175767 17 H 0.216359 18 H 0.130933 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.042273 2 C 0.461122 3 C 0.615902 4 C -0.310092 5 C -0.022315 6 C 0.059201 11 N -0.305002 14 Cl -0.456535 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5054 Y= -0.2235 Z= -0.1643 Tot= 0.5765 N-N= 2.132019046639D+02 E-N=-3.700734853199D+02 KE=-2.691090595946D+01 Exact polarizability: 70.822 -25.466 91.065 9.680 9.821 35.175 Approx polarizability: 51.169 -16.715 61.520 8.495 8.304 26.174 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.7545 -0.9229 -0.0308 0.0482 0.3145 0.9412 Low frequencies --- 22.7972 30.8122 33.1562 Diagonal vibrational polarizability: 110.6255669 25.2357496 110.1653563 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 -- 22.7961 30.8115 33.1560 Red. masses -- 3.9823 3.6341 3.5122 Frc consts -- 0.0012 0.0020 0.0023 IR Inten -- 1.1102 0.4680 1.7326 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.03 0.15 0.05 -0.09 -0.04 0.00 -0.02 2 6 -0.05 0.04 0.01 -0.04 0.05 0.02 -0.07 -0.01 0.01 3 6 0.13 -0.17 -0.04 -0.10 -0.08 0.00 0.08 -0.02 0.01 4 6 0.21 -0.06 0.15 -0.13 -0.11 -0.12 0.22 0.22 -0.18 5 6 0.03 0.08 0.01 0.13 0.13 0.15 -0.11 -0.01 0.12 6 6 0.05 0.05 -0.08 0.17 0.06 -0.06 -0.08 -0.01 0.01 7 1 -0.01 0.05 -0.02 0.29 0.04 -0.21 0.02 0.01 -0.07 8 1 0.15 0.13 0.18 -0.09 -0.20 -0.15 0.27 0.35 -0.26 9 1 0.06 0.08 -0.03 0.15 0.14 0.17 -0.14 -0.02 0.15 10 1 0.10 0.01 -0.20 0.24 0.02 -0.23 -0.07 0.00 -0.06 11 7 -0.03 -0.04 -0.20 -0.02 -0.15 0.09 0.01 -0.16 0.11 12 1 -0.10 0.12 -0.20 0.02 -0.23 0.08 0.00 -0.08 0.07 13 1 -0.08 -0.14 -0.36 0.00 -0.11 0.18 -0.11 -0.23 0.20 14 17 -0.13 0.03 0.08 -0.06 0.03 -0.01 -0.01 0.00 -0.03 15 1 -0.04 0.04 0.01 -0.19 0.05 0.14 -0.12 -0.02 0.05 16 1 -0.01 0.12 0.13 0.07 0.18 0.32 -0.12 -0.02 0.19 17 1 0.34 -0.16 0.28 -0.19 -0.05 -0.19 0.29 0.32 -0.25 18 1 0.20 -0.37 -0.06 -0.14 0.01 0.03 0.04 -0.14 0.09 4 5 6 A A A Frequencies -- 51.6090 80.2330 91.0840 Red. masses -- 2.7299 3.2910 2.0091 Frc consts -- 0.0043 0.0125 0.0098 IR Inten -- 4.4963 1.3692 5.9641 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.01 0.09 -0.05 -0.02 -0.03 -0.04 -0.02 -0.03 2 6 0.00 0.04 -0.04 0.00 -0.01 -0.07 0.04 -0.03 -0.06 3 6 0.11 0.04 -0.02 0.03 -0.02 0.12 0.09 0.14 -0.11 4 6 0.05 -0.07 0.00 -0.01 -0.05 -0.06 -0.01 -0.03 0.02 5 6 0.09 0.08 -0.13 -0.05 0.01 0.05 -0.07 0.02 0.15 6 6 0.01 0.03 0.11 -0.01 -0.02 -0.08 -0.02 -0.03 -0.08 7 1 -0.21 -0.08 0.19 -0.14 -0.02 0.05 -0.13 0.00 0.05 8 1 -0.03 -0.28 0.13 0.17 0.03 -0.28 -0.14 -0.28 0.23 9 1 0.16 0.10 -0.12 -0.03 0.00 0.02 -0.06 0.01 0.13 10 1 0.00 0.01 0.34 0.04 -0.05 -0.23 0.05 -0.07 -0.31 11 7 0.07 -0.11 0.10 0.30 0.15 0.05 0.00 0.00 -0.02 12 1 0.04 -0.28 0.25 0.43 0.23 -0.19 -0.06 -0.19 0.20 13 1 0.17 -0.01 0.16 0.23 0.11 0.09 0.14 0.12 0.00 14 17 -0.10 0.00 -0.05 -0.10 -0.03 0.00 0.00 -0.02 0.04 15 1 0.12 0.10 -0.13 0.08 0.01 -0.13 0.14 -0.05 -0.13 16 1 0.09 0.10 -0.35 -0.08 0.03 0.20 -0.13 0.06 0.37 17 1 0.06 0.05 -0.11 -0.21 -0.17 0.02 0.04 0.08 -0.07 18 1 0.18 0.26 -0.16 -0.15 -0.11 0.34 0.22 0.39 -0.32 7 8 9 A A A Frequencies -- 138.6712 179.8188 220.8652 Red. masses -- 2.2625 3.4979 2.6835 Frc consts -- 0.0256 0.0666 0.0771 IR Inten -- 0.8152 1.4819 0.3113 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.03 -0.08 0.13 0.05 0.02 0.01 0.05 0.22 2 6 -0.08 0.02 0.09 0.29 0.10 -0.16 0.00 0.06 0.21 3 6 0.07 0.08 -0.05 -0.05 -0.04 0.02 0.01 0.01 -0.01 4 6 0.01 -0.03 0.01 -0.01 0.03 -0.01 0.00 0.00 0.00 5 6 -0.05 -0.16 -0.01 -0.04 -0.19 0.04 -0.01 -0.11 -0.04 6 6 -0.02 0.01 0.06 0.03 0.03 0.02 0.04 -0.01 -0.12 7 1 0.45 0.05 -0.32 -0.09 0.04 0.19 -0.05 0.13 0.26 8 1 -0.03 -0.15 0.08 0.01 0.09 -0.04 -0.01 -0.02 0.02 9 1 -0.20 -0.18 0.10 -0.23 -0.25 0.05 0.00 -0.19 -0.42 10 1 -0.17 0.14 0.22 -0.08 0.13 0.04 0.11 -0.04 -0.54 11 7 0.07 0.04 -0.02 -0.07 -0.04 0.02 0.00 0.00 0.00 12 1 0.06 -0.03 0.04 -0.07 -0.06 0.04 -0.01 -0.03 0.03 13 1 0.10 0.07 0.01 -0.03 -0.02 -0.01 0.03 0.02 -0.01 14 17 -0.06 0.01 0.00 -0.09 0.03 0.01 -0.02 0.00 -0.09 15 1 -0.33 0.02 0.27 0.54 0.18 -0.35 -0.02 0.17 0.21 16 1 0.08 -0.27 -0.17 0.10 -0.34 0.04 -0.06 -0.10 0.40 17 1 0.01 0.00 -0.03 0.01 0.03 -0.01 0.01 0.01 -0.01 18 1 0.11 0.19 -0.12 -0.07 -0.10 0.05 0.02 0.03 -0.03 10 11 12 A A A Frequencies -- 348.4522 368.8686 459.6132 Red. masses -- 5.3839 1.0733 2.2485 Frc consts -- 0.3852 0.0860 0.2799 IR Inten -- 3.4966 55.4970 0.2960 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.17 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 2 6 0.25 -0.01 0.17 -0.02 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 -0.01 0.01 -0.02 -0.04 0.02 0.15 0.03 0.15 4 6 0.00 0.00 0.00 0.02 0.03 -0.02 0.05 -0.11 -0.12 5 6 -0.13 0.24 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.16 0.12 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.22 0.40 -0.09 0.01 -0.01 -0.02 0.00 0.00 0.00 8 1 0.01 0.02 -0.02 0.08 0.15 -0.11 0.25 -0.42 -0.32 9 1 -0.04 0.31 0.12 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.22 0.20 0.08 0.00 -0.01 0.00 0.00 0.00 0.00 11 7 -0.01 0.00 0.00 -0.02 0.02 -0.02 -0.15 0.09 0.01 12 1 -0.01 -0.04 0.03 -0.07 -0.47 0.37 -0.34 0.26 0.17 13 1 0.05 0.04 -0.03 0.57 0.42 -0.27 -0.16 -0.01 -0.28 14 17 -0.02 -0.21 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.19 -0.01 0.20 -0.02 0.01 0.00 0.00 0.00 0.00 16 1 -0.18 0.32 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 -0.01 0.01 -0.01 -0.05 0.05 -0.31 -0.02 -0.33 18 1 -0.01 -0.02 0.01 -0.05 -0.08 0.07 0.15 0.00 0.12 13 14 15 A A A Frequencies -- 522.1154 591.6082 607.1081 Red. masses -- 2.4960 1.1831 1.5363 Frc consts -- 0.4009 0.2440 0.3336 IR Inten -- 5.2239 33.6087 7.4674 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.09 -0.05 0.00 0.00 0.00 0.02 -0.03 0.05 2 6 -0.08 0.00 0.04 0.00 0.00 0.00 0.01 -0.03 0.08 3 6 0.00 0.00 0.00 0.05 0.09 -0.06 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 -0.02 0.01 0.00 0.00 0.00 5 6 0.04 -0.06 0.04 0.00 0.00 0.00 -0.01 0.00 0.02 6 6 0.14 0.22 -0.05 0.00 0.00 0.00 0.01 -0.10 -0.14 7 1 -0.38 0.06 0.15 0.00 0.00 0.00 -0.13 0.07 0.17 8 1 0.00 -0.01 0.00 0.23 0.36 -0.35 0.01 0.02 -0.01 9 1 -0.43 -0.16 0.30 0.00 -0.01 -0.02 -0.06 0.16 0.75 10 1 0.08 0.22 0.13 0.00 0.00 0.00 -0.04 -0.06 0.06 11 7 0.00 0.00 0.00 -0.01 -0.04 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 -0.10 -0.08 0.15 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.15 -0.09 0.20 -0.01 0.00 0.00 14 17 0.02 -0.08 0.00 0.00 0.00 0.00 -0.01 0.05 -0.01 15 1 0.06 -0.11 -0.07 0.00 -0.01 0.00 0.07 0.06 0.02 16 1 0.36 -0.41 -0.13 0.00 0.00 0.01 0.05 0.01 -0.55 17 1 0.00 0.01 -0.01 -0.32 -0.52 0.44 -0.01 -0.02 0.02 18 1 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 744.3912 834.7144 867.7587 Red. masses -- 1.4085 5.2073 1.6217 Frc consts -- 0.4598 2.1377 0.7195 IR Inten -- 463.2403 103.9155 1.1068 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.11 0.04 0.16 0.13 0.02 -0.10 2 6 -0.01 -0.01 0.01 -0.22 0.40 -0.23 -0.14 0.00 0.10 3 6 0.03 0.02 -0.07 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.03 -0.03 -0.02 -0.02 -0.02 0.01 6 6 0.00 0.00 0.00 -0.01 -0.03 -0.04 -0.01 -0.02 0.00 7 1 0.00 0.00 0.00 0.09 -0.22 0.11 -0.36 -0.04 0.30 8 1 0.00 0.07 0.00 -0.01 -0.02 0.01 0.01 0.00 -0.01 9 1 0.00 0.00 0.00 0.12 0.13 0.36 0.20 0.02 -0.17 10 1 -0.01 0.01 0.02 -0.05 0.04 -0.33 -0.15 0.12 0.23 11 7 -0.08 -0.05 0.13 -0.01 0.00 0.01 0.00 0.00 -0.01 12 1 0.27 0.36 -0.55 0.01 0.02 -0.03 -0.01 -0.01 0.02 13 1 0.40 0.22 -0.44 0.01 0.00 -0.02 -0.04 -0.02 0.03 14 17 0.00 0.00 0.00 0.06 -0.14 0.05 0.01 0.00 -0.01 15 1 0.04 0.01 -0.02 -0.21 0.34 -0.15 0.55 0.06 -0.44 16 1 -0.01 0.01 0.02 -0.15 0.16 -0.30 -0.15 0.14 0.12 17 1 -0.02 -0.17 0.14 -0.01 -0.02 0.01 0.00 0.01 -0.01 18 1 0.04 0.02 -0.06 -0.01 -0.02 0.01 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 942.0577 945.6899 960.2490 Red. masses -- 1.1702 1.2887 1.3465 Frc consts -- 0.6119 0.6791 0.7315 IR Inten -- 78.8071 13.5927 15.2965 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 2 6 -0.04 -0.02 0.04 -0.02 -0.01 0.02 0.00 0.00 0.00 3 6 -0.02 -0.04 0.03 0.05 0.10 -0.08 0.05 0.03 -0.02 4 6 0.00 0.00 -0.02 -0.01 -0.01 0.06 -0.02 -0.10 -0.10 5 6 0.00 0.03 -0.02 0.00 0.02 -0.01 0.00 0.00 0.00 6 6 -0.02 0.02 0.07 -0.01 0.00 0.03 0.00 0.00 0.00 7 1 0.35 -0.02 -0.27 0.13 -0.01 -0.10 -0.02 0.00 0.02 8 1 -0.01 0.10 -0.02 0.03 -0.23 0.03 -0.32 0.36 0.25 9 1 -0.19 -0.01 0.11 -0.10 0.00 0.05 0.00 0.00 -0.01 10 1 0.17 -0.12 -0.46 0.07 -0.06 -0.18 0.00 0.00 -0.01 11 7 0.00 0.01 0.00 -0.01 -0.03 0.00 -0.01 0.05 0.05 12 1 -0.02 0.03 0.01 0.03 -0.07 -0.03 -0.18 0.11 0.23 13 1 -0.03 -0.02 -0.01 0.04 0.05 0.07 -0.07 -0.03 -0.04 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.45 0.02 -0.34 0.18 0.01 -0.14 -0.01 0.00 0.01 16 1 0.13 -0.12 -0.14 0.07 -0.06 -0.04 0.00 0.00 -0.01 17 1 0.05 -0.06 0.06 -0.10 0.18 -0.18 0.64 -0.11 0.14 18 1 0.10 0.24 -0.16 -0.27 -0.65 0.44 -0.22 -0.04 0.29 22 23 24 A A A Frequencies -- 971.0886 988.0611 1005.8934 Red. masses -- 1.3530 1.6135 1.2932 Frc consts -- 0.7517 0.9281 0.7710 IR Inten -- 12.4473 21.2797 181.4484 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.01 0.07 -0.11 0.09 -0.05 0.00 0.00 0.00 2 6 -0.02 0.03 0.00 0.03 0.00 0.03 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.11 -0.10 5 6 0.01 0.00 0.02 0.02 -0.16 0.02 0.00 0.00 0.00 6 6 0.04 -0.03 -0.12 0.03 0.02 0.05 0.00 0.00 0.00 7 1 0.48 0.10 -0.38 0.10 0.15 -0.19 0.01 0.00 -0.01 8 1 -0.01 0.01 0.01 0.00 0.00 -0.01 -0.30 -0.50 0.45 9 1 0.03 -0.02 -0.08 0.68 0.13 0.19 0.00 0.00 0.02 10 1 -0.14 0.06 0.63 -0.03 0.11 -0.25 0.00 0.00 -0.01 11 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.00 0.01 0.00 0.00 0.00 -0.03 -0.02 0.05 13 1 -0.01 -0.01 0.01 0.00 0.00 0.01 -0.02 -0.01 0.02 14 17 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.27 0.07 -0.22 0.09 -0.12 -0.03 0.02 0.00 -0.01 16 1 -0.02 0.01 0.21 -0.32 0.33 -0.20 -0.01 0.01 0.01 17 1 0.02 0.00 0.00 0.01 0.02 -0.02 -0.23 -0.44 0.39 18 1 -0.01 -0.01 0.01 -0.01 -0.03 0.02 -0.07 -0.11 0.10 25 26 27 A A A Frequencies -- 1052.2320 1151.9845 1152.4233 Red. masses -- 1.3268 1.3893 1.7157 Frc consts -- 0.8656 1.0862 1.3425 IR Inten -- 73.0444 9.9286 0.7938 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.01 -0.02 0.02 -0.04 0.11 -0.09 2 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.09 0.02 3 6 0.00 0.00 0.00 -0.02 -0.03 -0.03 0.00 -0.01 -0.01 4 6 0.00 0.00 0.00 0.06 -0.05 -0.03 0.01 -0.01 -0.01 5 6 -0.04 0.03 0.16 -0.01 0.00 0.00 0.06 0.01 0.01 6 6 0.01 -0.01 -0.04 0.01 0.03 -0.01 -0.05 -0.15 0.04 7 1 0.02 0.01 -0.01 0.02 -0.11 0.00 -0.13 0.59 0.03 8 1 0.00 -0.02 0.01 0.09 -0.11 -0.06 0.02 -0.02 -0.02 9 1 0.16 -0.10 -0.63 0.00 0.01 0.00 0.00 -0.04 -0.02 10 1 0.02 -0.01 -0.06 -0.06 0.10 -0.03 0.33 -0.53 0.14 11 7 0.00 0.00 0.00 -0.09 0.10 0.04 -0.02 0.02 0.01 12 1 0.01 0.00 -0.02 0.28 -0.26 -0.22 0.07 -0.06 -0.05 13 1 0.01 0.00 -0.01 -0.05 0.29 0.65 -0.01 0.07 0.15 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 15 1 0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.06 0.02 16 1 0.17 -0.11 -0.70 -0.04 0.04 -0.02 0.21 -0.21 0.08 17 1 -0.02 -0.01 0.01 0.23 -0.09 0.04 0.05 -0.02 0.01 18 1 0.00 -0.01 0.01 0.21 -0.24 -0.21 0.05 -0.05 -0.06 28 29 30 A A A Frequencies -- 1208.1596 1261.5551 1278.5301 Red. masses -- 1.1189 1.1495 1.3283 Frc consts -- 0.9622 1.0779 1.2793 IR Inten -- 5.0445 1.7053 28.2140 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 0.02 0.00 -0.03 0.02 0.00 0.00 0.00 2 6 0.00 0.07 0.01 -0.02 -0.02 -0.04 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.07 -0.11 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.00 0.05 5 6 0.00 0.01 0.00 0.06 0.04 0.01 0.00 0.00 0.00 6 6 -0.01 -0.04 -0.01 -0.01 -0.06 0.02 0.00 0.00 0.00 7 1 0.01 -0.23 0.02 0.00 0.53 0.05 0.00 -0.01 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.32 -0.37 -0.21 9 1 -0.02 0.00 0.01 0.04 0.02 0.01 0.00 0.00 0.00 10 1 -0.02 -0.02 0.02 -0.53 0.52 -0.25 -0.02 0.01 -0.01 11 7 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.04 0.03 12 1 0.01 0.00 -0.01 0.00 0.00 -0.01 -0.08 0.08 0.07 13 1 0.01 0.01 -0.01 0.00 0.00 0.00 -0.03 0.03 0.05 14 17 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.07 -0.96 0.00 -0.02 -0.10 -0.04 0.00 0.00 0.00 16 1 0.05 -0.05 0.03 0.21 -0.16 0.08 0.01 -0.01 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.17 -0.03 0.07 18 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.50 0.53 0.31 31 32 33 A A A Frequencies -- 1292.1014 1329.0342 1339.1972 Red. masses -- 1.4341 1.3671 1.2195 Frc consts -- 1.4106 1.4228 1.2886 IR Inten -- 8.8267 33.2089 12.5407 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.10 0.06 0.00 0.00 0.00 0.03 -0.04 0.03 2 6 -0.04 -0.03 -0.05 0.00 0.00 0.00 -0.01 -0.02 -0.02 3 6 0.00 0.00 0.00 -0.06 -0.03 -0.09 0.00 0.00 -0.01 4 6 0.00 0.00 0.00 -0.04 0.03 0.01 0.00 0.00 0.00 5 6 -0.03 -0.03 -0.01 0.00 0.00 0.00 -0.08 0.00 -0.02 6 6 0.02 0.11 0.00 0.00 0.00 0.00 -0.04 0.08 -0.02 7 1 0.04 0.74 0.11 0.00 0.01 0.00 0.02 0.03 0.03 8 1 0.01 -0.01 -0.01 0.17 -0.27 -0.21 -0.01 0.01 0.01 9 1 -0.12 -0.04 -0.02 0.00 0.00 0.00 0.66 0.27 0.13 10 1 0.28 -0.20 0.13 0.00 0.00 0.00 0.12 -0.12 0.06 11 7 0.00 0.00 0.00 0.06 0.05 0.09 0.00 0.00 0.00 12 1 0.00 0.00 0.00 -0.26 0.23 0.37 -0.01 0.01 0.01 13 1 0.00 0.00 0.00 -0.04 -0.14 -0.25 0.00 0.00 0.00 14 17 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 -0.31 -0.07 0.00 -0.01 0.00 -0.01 -0.03 -0.01 16 1 -0.26 0.26 -0.09 0.00 0.00 -0.01 0.36 -0.51 0.18 17 1 0.01 0.00 0.00 0.22 -0.03 0.11 -0.02 0.00 -0.01 18 1 -0.02 0.02 0.02 0.29 -0.45 -0.36 0.00 0.00 -0.01 34 35 36 A A A Frequencies -- 1340.6823 1621.4048 1764.4251 Red. masses -- 1.5395 1.1088 8.9947 Frc consts -- 1.6303 1.7175 16.4985 IR Inten -- 17.9308 40.2731 29.1507 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 0.15 0.56 0.26 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.15 -0.47 -0.27 3 6 0.00 0.10 0.12 0.00 -0.01 0.02 -0.03 0.02 0.01 4 6 -0.09 0.04 -0.02 -0.02 0.01 0.00 0.03 -0.02 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.01 0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.06 -0.02 7 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.15 -0.12 0.21 8 1 0.24 -0.41 -0.31 -0.01 -0.01 -0.01 0.01 0.00 0.01 9 1 0.03 0.01 0.01 0.00 0.00 0.00 -0.03 -0.05 0.03 10 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.15 -0.18 0.08 11 7 0.00 -0.07 -0.08 0.01 -0.07 -0.05 0.00 0.00 0.00 12 1 0.13 -0.12 -0.20 -0.36 0.60 0.10 -0.01 0.01 0.01 13 1 0.04 -0.02 -0.07 0.33 0.40 0.47 0.01 0.00 -0.02 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.22 -0.01 -0.27 16 1 0.02 -0.02 0.02 0.00 0.00 0.00 0.01 0.04 -0.02 17 1 0.66 -0.08 0.33 0.02 0.02 0.00 0.00 -0.01 -0.01 18 1 0.03 0.02 0.06 0.03 -0.01 -0.03 -0.01 -0.01 -0.01 37 38 39 A A A Frequencies -- 1767.5596 1777.5550 2708.9963 Red. masses -- 8.0400 8.7663 1.0762 Frc consts -- 14.7997 16.3198 4.6531 IR Inten -- 136.8940 1.5265 37.3727 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.02 0.04 -0.10 0.01 -0.01 0.00 -0.01 2 6 -0.01 -0.03 -0.02 0.01 0.02 0.02 0.04 0.01 0.05 3 6 0.49 -0.35 -0.10 -0.01 0.00 0.00 0.00 0.00 0.00 4 6 -0.43 0.26 0.03 0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.00 0.00 0.50 -0.13 0.15 -0.02 -0.03 0.00 6 6 -0.01 0.00 0.00 -0.56 0.24 -0.19 0.01 0.01 0.00 7 1 0.01 -0.01 0.01 -0.02 -0.19 -0.04 0.15 -0.02 0.18 8 1 -0.19 -0.06 -0.19 0.00 0.00 0.00 -0.01 0.00 0.00 9 1 0.00 0.00 0.00 0.07 -0.27 0.07 -0.07 0.19 -0.05 10 1 0.01 -0.01 0.00 -0.16 -0.22 0.02 -0.14 -0.13 -0.02 11 7 -0.05 0.08 0.03 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.12 -0.20 -0.05 0.00 0.00 0.00 -0.01 0.00 -0.01 13 1 -0.09 0.02 0.28 0.00 0.00 0.00 0.01 -0.01 0.00 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.02 -0.01 -0.01 0.02 0.00 0.01 -0.52 -0.02 -0.68 16 1 0.01 0.00 -0.01 0.19 0.25 0.02 0.27 0.22 0.03 17 1 -0.04 0.16 0.17 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.13 0.13 0.24 0.00 0.00 0.00 0.03 0.01 0.03 40 41 42 A A A Frequencies -- 2713.8892 2720.6614 2741.2742 Red. masses -- 1.0840 1.0709 1.0743 Frc consts -- 4.7041 4.6702 4.7566 IR Inten -- 49.4495 10.5773 58.7771 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 -0.04 0.00 -0.05 2 6 -0.02 0.00 -0.03 0.01 0.00 0.01 -0.01 0.00 -0.02 3 6 0.01 0.00 0.01 0.05 0.00 0.04 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.01 -0.02 -0.03 0.00 0.00 0.00 5 6 -0.03 -0.07 0.00 0.00 0.01 0.00 0.01 0.02 0.00 6 6 0.02 0.01 0.00 0.00 0.00 0.00 0.02 0.03 0.00 7 1 -0.06 0.01 -0.07 0.02 0.00 0.03 0.52 -0.04 0.63 8 1 0.05 0.01 0.04 0.25 0.03 0.19 -0.01 0.00 -0.01 9 1 -0.18 0.45 -0.12 0.04 -0.11 0.03 0.05 -0.13 0.03 10 1 -0.23 -0.22 -0.03 0.06 0.06 0.01 -0.35 -0.33 -0.04 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 0.02 0.07 0.03 0.05 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.04 -0.05 0.02 0.00 0.00 0.00 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.26 0.01 0.33 -0.08 0.00 -0.10 0.13 0.01 0.17 16 1 0.49 0.39 0.06 -0.09 -0.07 -0.01 -0.12 -0.10 -0.01 17 1 -0.01 0.03 0.03 -0.07 0.21 0.20 0.00 -0.01 -0.01 18 1 -0.16 -0.03 -0.14 -0.64 -0.13 -0.57 -0.01 0.00 -0.01 43 44 45 A A A Frequencies -- 2747.8798 2749.3176 2779.7841 Red. masses -- 1.0939 1.0802 1.0561 Frc consts -- 4.8667 4.8108 4.8080 IR Inten -- 50.9707 248.6036 116.9726 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.03 -0.01 -0.03 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 3 6 -0.03 -0.01 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 4 6 -0.03 -0.04 -0.06 -0.01 -0.01 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 -0.03 0.00 0.06 -0.03 0.02 6 6 0.01 0.01 0.00 -0.05 -0.04 -0.01 0.00 0.00 0.00 7 1 -0.06 0.01 -0.07 0.32 -0.03 0.39 0.01 0.00 0.02 8 1 0.49 0.04 0.36 0.11 0.01 0.08 0.00 0.00 0.00 9 1 0.01 -0.01 0.00 -0.07 0.17 -0.04 -0.23 0.73 -0.17 10 1 -0.13 -0.13 -0.01 0.55 0.53 0.06 -0.01 -0.01 0.00 11 7 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.07 -0.03 -0.05 -0.01 -0.01 -0.01 0.00 0.00 0.00 13 1 -0.03 0.04 -0.01 -0.01 0.02 0.00 0.02 -0.03 0.01 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.01 0.07 0.01 0.09 -0.03 0.00 -0.04 16 1 -0.04 -0.03 0.00 0.18 0.14 0.02 -0.45 -0.41 -0.05 17 1 -0.14 0.44 0.41 -0.03 0.08 0.08 0.00 0.00 0.00 18 1 0.31 0.06 0.27 0.08 0.01 0.07 -0.02 0.00 -0.02 46 47 48 A A A Frequencies -- 2803.8449 2812.3548 2831.1677 Red. masses -- 1.0520 1.0831 1.0489 Frc consts -- 4.8726 5.0475 4.9536 IR Inten -- 179.1010 95.9261 85.9315 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 0.00 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 0.00 0.01 0.00 0.01 -0.01 -0.01 -0.01 4 6 -0.05 0.03 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.52 0.08 0.43 0.07 0.01 0.06 0.11 0.02 0.09 9 1 0.00 -0.01 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 7 0.00 0.01 0.00 0.06 -0.03 0.03 -0.03 -0.04 -0.03 12 1 -0.08 -0.03 -0.06 -0.28 -0.16 -0.21 0.68 0.29 0.52 13 1 0.14 -0.16 0.05 -0.56 0.67 -0.19 -0.26 0.26 -0.09 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 -0.01 16 1 0.00 0.00 0.00 -0.02 -0.02 0.00 -0.01 -0.01 0.00 17 1 0.12 -0.48 -0.47 0.03 -0.10 -0.10 0.02 -0.07 -0.08 18 1 0.02 0.00 0.01 -0.08 -0.02 -0.08 0.06 0.01 0.05 ------------------- - 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 17 and mass 34.96885 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 1 and mass 1.00783 Molecular mass: 131.05018 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1241.094241636.337692711.98842 X 0.99532 0.09659 0.00370 Y -0.09661 0.99530 0.00716 Z -0.00299 -0.00749 0.99997 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06979 0.05293 0.03194 Rotational constants (GHZ): 1.45415 1.10291 0.66547 Zero-point vibrational energy 352615.6 (Joules/Mol) 84.27716 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 32.80 44.33 47.70 74.25 115.44 (Kelvin) 131.05 199.52 258.72 317.78 501.34 530.72 661.28 751.21 851.19 873.49 1071.01 1200.97 1248.51 1355.41 1360.64 1381.58 1397.18 1421.60 1447.25 1513.93 1657.45 1658.08 1738.27 1815.09 1839.52 1859.04 1912.18 1926.80 1928.94 2332.84 2538.61 2543.12 2557.50 3897.64 3904.68 3914.42 3944.08 3953.58 3955.65 3999.48 4034.10 4046.35 4073.41 Zero-point correction= 0.134304 (Hartree/Particle) Thermal correction to Energy= 0.146043 Thermal correction to Enthalpy= 0.146987 Thermal correction to Gibbs Free Energy= 0.092851 Sum of electronic and zero-point Energies= 0.181345 Sum of electronic and thermal Energies= 0.193084 Sum of electronic and thermal Enthalpies= 0.194028 Sum of electronic and thermal Free Energies= 0.139892 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.643 37.500 113.939 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.524 Rotational 0.889 2.981 30.089 Vibrational 89.866 31.538 43.326 Vibration 1 0.593 1.985 6.374 Vibration 2 0.594 1.984 5.776 Vibration 3 0.594 1.983 5.631 Vibration 4 0.596 1.977 4.755 Vibration 5 0.600 1.963 3.885 Vibration 6 0.602 1.956 3.637 Vibration 7 0.614 1.915 2.822 Vibration 8 0.629 1.867 2.330 Vibration 9 0.648 1.809 1.952 Vibration 10 0.726 1.578 1.173 Vibration 11 0.741 1.536 1.084 Vibration 12 0.818 1.340 0.767 Vibration 13 0.877 1.201 0.605 Vibration 14 0.949 1.050 0.464 Vibration 15 0.966 1.017 0.438 Q Log10(Q) Ln(Q) Total Bot 0.195677D-42 -42.708460 -98.339864 Total V=0 0.116695D+20 19.067051 43.903507 Vib (Bot) 0.395002D-56 -56.403401 -129.873630 Vib (Bot) 1 0.908577D+01 0.958362 2.206710 Vib (Bot) 2 0.671937D+01 0.827329 1.904995 Vib (Bot) 3 0.624333D+01 0.795416 1.831514 Vib (Bot) 4 0.400493D+01 0.602595 1.387526 Vib (Bot) 5 0.256673D+01 0.409379 0.942631 Vib (Bot) 6 0.225688D+01 0.353509 0.813985 Vib (Bot) 7 0.146684D+01 0.166382 0.383110 Vib (Bot) 8 0.111703D+01 0.048066 0.110675 Vib (Bot) 9 0.895261D+00 -0.048051 -0.110641 Vib (Bot) 10 0.530014D+00 -0.275713 -0.634852 Vib (Bot) 11 0.493942D+00 -0.306324 -0.705338 Vib (Bot) 12 0.370186D+00 -0.431580 -0.993749 Vib (Bot) 13 0.308554D+00 -0.510669 -1.175860 Vib (Bot) 14 0.254572D+00 -0.594189 -1.368170 Vib (Bot) 15 0.244153D+00 -0.612338 -1.409961 Vib (V=0) 0.235565D+06 5.372110 12.369740 Vib (V=0) 1 0.959952D+01 0.982250 2.261713 Vib (V=0) 2 0.723795D+01 0.859616 1.979338 Vib (V=0) 3 0.676332D+01 0.830160 1.911514 Vib (V=0) 4 0.453602D+01 0.656675 1.512050 Vib (V=0) 5 0.311497D+01 0.493454 1.136220 Vib (V=0) 6 0.281161D+01 0.448955 1.033756 Vib (V=0) 7 0.204971D+01 0.311693 0.717701 Vib (V=0) 8 0.172383D+01 0.236495 0.544549 Vib (V=0) 9 0.152542D+01 0.183390 0.422271 Vib (V=0) 10 0.122864D+01 0.089424 0.205907 Vib (V=0) 11 0.120284D+01 0.080206 0.184682 Vib (V=0) 12 0.112212D+01 0.050041 0.115223 Vib (V=0) 13 0.108754D+01 0.036446 0.083920 Vib (V=0) 14 0.106108D+01 0.025747 0.059284 Vib (V=0) 15 0.105643D+01 0.023839 0.054892 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.589674D+08 7.770612 17.892494 Rotational 0.840096D+06 5.924329 13.641272 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015935 -0.000012042 0.000010821 2 6 0.000002982 0.000038361 -0.000003441 3 6 -0.000008621 -0.000001225 0.000009007 4 6 0.000007994 0.000011458 0.000001836 5 6 -0.000016873 -0.000003860 0.000010502 6 6 -0.000012010 0.000007671 -0.000004228 7 1 0.000000863 0.000002076 0.000003087 8 1 -0.000011056 -0.000003784 0.000004733 9 1 0.000003635 0.000003631 0.000006963 10 1 0.000004961 -0.000002011 0.000001936 11 7 -0.000004450 -0.000004661 -0.000008640 12 1 0.000002892 0.000001568 -0.000000098 13 1 0.000000033 -0.000001582 -0.000001113 14 17 0.000003137 -0.000011791 0.000001464 15 1 -0.000005778 -0.000017164 -0.000018148 16 1 0.000021892 -0.000004329 -0.000030705 17 1 0.000001009 0.000005886 0.000012886 18 1 -0.000006545 -0.000008201 0.000003139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038361 RMS 0.000010521 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000019698 RMS 0.000005607 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00013 0.00025 0.00033 0.00041 0.00080 Eigenvalues --- 0.00099 0.00386 0.00467 0.00731 0.00986 Eigenvalues --- 0.01127 0.01308 0.01541 0.01672 0.01886 Eigenvalues --- 0.01958 0.02138 0.02293 0.02490 0.03335 Eigenvalues --- 0.03876 0.04815 0.05587 0.06203 0.07957 Eigenvalues --- 0.10332 0.10750 0.10854 0.11258 0.12011 Eigenvalues --- 0.13071 0.16341 0.20454 0.23742 0.25189 Eigenvalues --- 0.25350 0.26241 0.27217 0.27458 0.27875 Eigenvalues --- 0.28538 0.28837 0.29100 0.40968 0.49280 Eigenvalues --- 0.67836 0.73732 0.77637 Angle between quadratic step and forces= 52.86 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01981931 RMS(Int)= 0.00038281 Iteration 2 RMS(Cart)= 0.00034385 RMS(Int)= 0.00020421 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00020421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52111 -0.00001 0.00000 0.00009 0.00007 2.52118 R2 2.77565 0.00001 0.00000 -0.00011 -0.00018 2.77547 R3 2.06809 0.00000 0.00000 0.00004 0.00004 2.06813 R4 3.27566 0.00001 0.00000 0.00006 0.00006 3.27573 R5 2.06037 -0.00002 0.00000 -0.00029 -0.00025 2.06012 R6 5.39116 -0.00001 0.00000 0.01444 0.01444 5.40560 R7 2.53021 0.00001 0.00000 -0.00003 0.00002 2.53022 R8 2.68480 0.00001 0.00000 0.00033 0.00033 2.68513 R9 5.79358 0.00001 0.00000 0.06026 0.06026 5.85384 R10 2.07521 0.00000 0.00000 -0.00002 -0.00002 2.07519 R11 2.03415 -0.00001 0.00000 -0.00004 -0.00004 2.03410 R12 5.72245 0.00000 0.00000 0.03545 0.03599 5.75844 R13 2.03504 0.00000 0.00000 0.00007 -0.00004 2.03499 R14 2.52055 0.00000 0.00000 0.00007 0.00002 2.52057 R15 2.04265 0.00000 0.00000 0.00000 0.00000 2.04265 R16 2.04886 0.00001 0.00000 0.00007 0.00050 2.04936 R17 7.63234 0.00000 0.00000 0.03074 0.03027 7.66261 R18 2.06717 -0.00001 0.00000 -0.00001 -0.00001 2.06716 R19 1.91094 0.00000 0.00000 0.00016 0.00016 1.91110 R20 1.91406 0.00000 0.00000 0.00018 0.00018 1.91424 A1 2.14307 0.00000 0.00000 0.00046 0.00037 2.14344 A2 2.12898 0.00000 0.00000 -0.00040 -0.00035 2.12862 A3 2.01110 0.00000 0.00000 -0.00006 -0.00002 2.01109 A4 2.10049 -0.00001 0.00000 -0.00018 -0.00016 2.10033 A5 2.20671 0.00001 0.00000 0.00014 0.00021 2.20692 A6 1.62446 -0.00001 0.00000 -0.02804 -0.02811 1.59635 A7 1.97596 0.00000 0.00000 0.00003 -0.00006 1.97590 A8 1.63628 0.00000 0.00000 0.01201 0.01205 1.64833 A9 1.44579 0.00001 0.00000 0.01847 0.01849 1.46428 A10 2.15554 0.00001 0.00000 0.00004 0.00013 2.15567 A11 2.33585 0.00000 0.00000 0.01771 0.01771 2.35356 A12 2.13474 0.00000 0.00000 0.00012 0.00013 2.13487 A13 1.04150 -0.00001 0.00000 -0.01156 -0.01146 1.03004 A14 1.98920 -0.00001 0.00000 -0.00016 -0.00025 1.98895 A15 1.26094 0.00000 0.00000 -0.00294 -0.00298 1.25796 A16 2.17179 0.00000 0.00000 0.00011 0.00001 2.17180 A17 1.17377 0.00000 0.00000 -0.02044 -0.02053 1.15324 A18 2.14205 0.00000 0.00000 -0.00001 0.00025 2.14230 A19 2.05122 0.00000 0.00000 -0.00361 -0.00369 2.04753 A20 1.96929 -0.00001 0.00000 -0.00011 -0.00026 1.96903 A21 1.52234 0.00001 0.00000 0.02419 0.02444 1.54678 A22 2.14897 0.00001 0.00000 0.00011 -0.00008 2.14889 A23 2.16141 0.00000 0.00000 -0.00005 0.00004 2.16145 A24 2.16491 0.00000 0.00000 -0.01581 -0.01610 2.14881 A25 1.97277 0.00000 0.00000 -0.00006 0.00004 1.97281 A26 1.80923 -0.00001 0.00000 -0.00537 -0.00563 1.80360 A27 0.54830 0.00001 0.00000 0.03685 0.03710 0.58539 A28 2.16509 0.00000 0.00000 0.00026 0.00005 2.16514 A29 1.99452 0.00000 0.00000 0.00000 0.00010 1.99463 A30 2.12346 0.00000 0.00000 -0.00026 -0.00016 2.12330 A31 2.01692 0.00000 0.00000 -0.00059 -0.00059 2.01633 A32 2.00617 0.00000 0.00000 -0.00051 -0.00051 2.00566 A33 1.94035 0.00000 0.00000 -0.00077 -0.00077 1.93959 A34 1.68002 -0.00001 0.00000 -0.02010 -0.02008 1.65993 A35 2.73818 -0.00002 0.00000 -0.05018 -0.05026 2.68792 A36 1.44547 0.00000 0.00000 -0.01217 -0.01243 1.43304 A37 1.89095 -0.00001 0.00000 0.00340 0.00334 1.89429 D1 3.12618 0.00000 0.00000 0.00026 0.00021 3.12639 D2 -0.00720 0.00000 0.00000 0.00067 0.00065 -0.00655 D3 1.44779 0.00001 0.00000 0.00297 0.00287 1.45066 D4 -0.02436 0.00000 0.00000 0.00006 0.00005 -0.02431 D5 3.12545 0.00000 0.00000 0.00047 0.00049 3.12594 D6 -1.70275 0.00001 0.00000 0.00276 0.00271 -1.70003 D7 -0.69821 0.00000 0.00000 0.01030 0.01032 -0.68789 D8 2.45922 0.00000 0.00000 0.01029 0.01032 2.46954 D9 2.45177 0.00000 0.00000 0.01049 0.01047 2.46224 D10 -0.67398 0.00000 0.00000 0.01048 0.01046 -0.66352 D11 1.58904 -0.00001 0.00000 -0.01706 -0.01712 1.57192 D12 -1.54484 0.00000 0.00000 -0.01668 -0.01671 -1.56155 D13 0.04382 0.00000 0.00000 0.00435 0.00434 0.04816 D14 -2.33363 -0.00001 0.00000 -0.01752 -0.01750 -2.35113 D15 1.84287 0.00000 0.00000 -0.01552 -0.01541 1.82746 D16 -0.12843 0.00000 0.00000 -0.01459 -0.01473 -0.14316 D17 -0.09971 0.00000 0.00000 0.00013 0.00012 -0.09959 D18 1.79696 -0.00001 0.00000 -0.01623 -0.01634 1.78062 D19 3.02941 0.00000 0.00000 -0.00016 -0.00008 3.02934 D20 -1.46519 0.00000 0.00000 0.00861 0.00860 -1.45658 D21 0.43149 0.00000 0.00000 -0.00776 -0.00786 0.42362 D22 1.66394 0.00001 0.00000 0.00832 0.00841 1.67234 D23 3.13993 0.00000 0.00000 0.00000 -0.00003 3.13990 D24 -1.24658 -0.00001 0.00000 -0.01636 -0.01649 -1.26308 D25 -0.01413 0.00000 0.00000 -0.00029 -0.00023 -0.01436 D26 0.34174 0.00000 0.00000 -0.00256 -0.00260 0.33914 D27 2.63877 0.00000 0.00000 -0.00488 -0.00493 2.63384 D28 2.52516 0.00000 0.00000 0.01453 0.01461 2.53977 D29 -1.46100 0.00000 0.00000 0.01220 0.01228 -1.44872 D30 -2.89051 0.00000 0.00000 -0.00242 -0.00245 -2.89296 D31 -0.59349 0.00000 0.00000 -0.00475 -0.00477 -0.59826 D32 -2.17967 0.00000 0.00000 -0.01268 -0.01277 -2.19244 D33 2.20183 0.00000 0.00000 0.00179 0.00184 2.20367 D34 -0.11884 0.00000 0.00000 -0.01256 -0.01260 -0.13144 D35 2.33636 0.00000 0.00000 0.02447 0.02446 2.36082 D36 -0.71578 0.00000 0.00000 0.02434 0.02431 -0.69148 D37 0.04747 0.00000 0.00000 0.00502 0.00503 0.05249 D38 1.74346 0.00000 0.00000 0.00340 0.00326 1.74673 D39 -2.47633 0.00000 0.00000 -0.00325 -0.00329 -2.47962 D40 -0.48000 0.00000 0.00000 0.00927 0.00922 -0.47078 D41 -1.00807 0.00000 0.00000 0.01203 0.01196 -0.99611 D42 2.12237 0.00000 0.00000 0.01177 0.01178 2.13415 D43 0.04907 0.00000 0.00000 0.00478 0.00463 0.05370 D44 -3.12972 0.00000 0.00000 0.00027 0.00026 -3.12946 D45 -0.00509 0.00000 0.00000 0.00029 0.00026 -0.00483 D46 0.00241 0.00001 0.00000 0.00020 0.00014 0.00256 D47 3.12704 0.00001 0.00000 0.00021 0.00015 3.12719 D48 -0.66240 -0.00001 0.00000 -0.04147 -0.04135 -0.70375 D49 2.46223 -0.00001 0.00000 -0.04145 -0.04135 2.42088 D50 -1.52911 -0.00001 0.00000 -0.00205 -0.00202 -1.53113 D51 1.60387 0.00000 0.00000 -0.00212 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File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 11:47:28 2017.