Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 924. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 22-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\TS_pf6_optimisation.c hk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(modredundant,noeigen) freq pm6 geom=connectivity integral=grid= ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/11=1,14=-1,18=120,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=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; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.56034 1.77774 0.33925 H -3.15393 2.70178 0.33925 H -3.15396 0.85373 0.33923 C -1.20514 1.77774 0.33925 H -0.74855 2.77659 0.33931 C -0.47269 0.63753 0.3392 C -1.024 -0.56833 0.33915 H 0.61448 0.7932 0.33923 H -0.43043 -1.49238 0.33913 H -2.11117 -0.724 0.33912 C -2.39208 1.21967 -1.70675 C -1.59655 0.16013 -1.65622 H -2.01098 2.24953 -1.68787 H -3.48547 1.13853 -1.7709 H -1.97765 -0.86972 -1.67512 H -0.50317 0.24127 -1.59207 Add virtual bond connecting atoms C11 and C1 Dist= 4.02D+00. Add virtual bond connecting atoms H15 and H10 Dist= 3.82D+00. Add virtual bond connecting atoms H16 and C6 Dist= 3.73D+00. The following ModRedundant input section has been read: B 1 11 F B 7 12 F GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0983 estimate D2E/DX2 ! ! R2 R(1,3) 1.0983 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(1,11) 2.1274 Frozen ! ! R5 R(4,5) 1.0983 estimate D2E/DX2 ! ! R6 R(4,6) 1.3552 estimate D2E/DX2 ! ! R7 R(6,7) 1.3259 estimate D2E/DX2 ! ! R8 R(6,8) 1.0983 estimate D2E/DX2 ! ! R9 R(6,16) 1.9717 estimate D2E/DX2 ! ! R10 R(7,9) 1.0983 estimate D2E/DX2 ! ! R11 R(7,10) 1.0983 estimate D2E/DX2 ! ! R12 R(7,12) 2.2 Frozen ! ! R13 R(10,15) 2.0239 estimate D2E/DX2 ! ! R14 R(11,12) 1.3259 estimate D2E/DX2 ! ! R15 R(11,13) 1.0983 estimate D2E/DX2 ! ! R16 R(11,14) 1.0983 estimate D2E/DX2 ! ! R17 R(12,15) 1.0983 estimate D2E/DX2 ! ! R18 R(12,16) 1.0983 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.5661 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.7159 estimate D2E/DX2 ! ! A3 A(2,1,11) 105.2752 estimate D2E/DX2 ! ! A4 A(3,1,4) 122.718 estimate D2E/DX2 ! ! A5 A(3,1,11) 79.7482 estimate D2E/DX2 ! ! A6 A(4,1,11) 85.4637 estimate D2E/DX2 ! ! A7 A(1,4,5) 114.5661 estimate D2E/DX2 ! ! A8 A(1,4,6) 122.7159 estimate D2E/DX2 ! ! A9 A(5,4,6) 122.718 estimate D2E/DX2 ! ! A10 A(4,6,7) 122.7147 estimate D2E/DX2 ! ! A11 A(4,6,8) 114.5673 estimate D2E/DX2 ! ! A12 A(4,6,16) 99.2512 estimate D2E/DX2 ! ! A13 A(7,6,8) 122.718 estimate D2E/DX2 ! ! A14 A(7,6,16) 79.0916 estimate D2E/DX2 ! ! A15 A(8,6,16) 92.511 estimate D2E/DX2 ! ! A16 A(6,7,9) 122.7159 estimate D2E/DX2 ! ! A17 A(6,7,10) 122.718 estimate D2E/DX2 ! ! A18 A(9,7,10) 114.5661 estimate D2E/DX2 ! ! A19 A(7,10,15) 86.8429 estimate D2E/DX2 ! ! A20 A(1,11,12) 102.734 estimate D2E/DX2 ! ! A21 A(1,11,13) 76.4042 estimate D2E/DX2 ! ! A22 A(1,11,14) 89.8174 estimate D2E/DX2 ! ! A23 A(12,11,13) 122.7159 estimate D2E/DX2 ! ! A24 A(12,11,14) 122.718 estimate D2E/DX2 ! ! A25 A(13,11,14) 114.5661 estimate D2E/DX2 ! ! A26 A(11,12,15) 122.7159 estimate D2E/DX2 ! ! A27 A(11,12,16) 122.718 estimate D2E/DX2 ! ! A28 A(15,12,16) 114.5661 estimate D2E/DX2 ! ! A29 A(10,15,12) 86.46 estimate D2E/DX2 ! ! A30 A(6,16,12) 95.0169 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.0035 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -179.9978 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -179.9979 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 0.0008 estimate D2E/DX2 ! ! D5 D(11,1,4,5) 105.2604 estimate D2E/DX2 ! ! D6 D(11,1,4,6) -74.7409 estimate D2E/DX2 ! ! D7 D(2,1,11,12) 175.9014 estimate D2E/DX2 ! ! D8 D(2,1,11,13) 54.8756 estimate D2E/DX2 ! ! D9 D(2,1,11,14) -60.4969 estimate D2E/DX2 ! ! D10 D(3,1,11,12) -71.2333 estimate D2E/DX2 ! ! D11 D(3,1,11,13) 167.7409 estimate D2E/DX2 ! ! D12 D(3,1,11,14) 52.3684 estimate D2E/DX2 ! ! D13 D(4,1,11,12) 53.1932 estimate D2E/DX2 ! ! D14 D(4,1,11,13) -67.8326 estimate D2E/DX2 ! ! D15 D(4,1,11,14) 176.7949 estimate D2E/DX2 ! ! D16 D(1,4,6,7) 0.0003 estimate D2E/DX2 ! ! D17 D(1,4,6,8) -179.9989 estimate D2E/DX2 ! ! D18 D(1,4,6,16) 82.9204 estimate D2E/DX2 ! ! D19 D(5,4,6,7) 179.9989 estimate D2E/DX2 ! ! D20 D(5,4,6,8) -0.0003 estimate D2E/DX2 ! ! D21 D(5,4,6,16) -97.081 estimate D2E/DX2 ! ! D22 D(4,6,7,9) -179.9993 estimate D2E/DX2 ! ! D23 D(4,6,7,10) 0.0011 estimate D2E/DX2 ! ! D24 D(8,6,7,9) -0.0002 estimate D2E/DX2 ! ! D25 D(8,6,7,10) -179.9998 estimate D2E/DX2 ! ! D26 D(16,6,7,9) 85.9411 estimate D2E/DX2 ! ! D27 D(16,6,7,10) -94.0585 estimate D2E/DX2 ! ! D28 D(4,6,16,12) -60.1102 estimate D2E/DX2 ! ! D29 D(7,6,16,12) 61.6432 estimate D2E/DX2 ! ! D30 D(8,6,16,12) -175.5009 estimate D2E/DX2 ! ! D31 D(6,7,10,15) 94.6331 estimate D2E/DX2 ! ! D32 D(9,7,10,15) -85.3665 estimate D2E/DX2 ! ! D33 D(7,10,15,12) -61.2194 estimate D2E/DX2 ! ! D34 D(1,11,12,15) 98.1226 estimate D2E/DX2 ! ! D35 D(1,11,12,16) -81.877 estimate D2E/DX2 ! ! D36 D(13,11,12,15) -179.9988 estimate D2E/DX2 ! ! D37 D(13,11,12,16) 0.0016 estimate D2E/DX2 ! ! D38 D(14,11,12,15) -0.0002 estimate D2E/DX2 ! ! D39 D(14,11,12,16) -179.9998 estimate D2E/DX2 ! ! D40 D(11,12,15,10) -88.2384 estimate D2E/DX2 ! ! D41 D(16,12,15,10) 91.7612 estimate D2E/DX2 ! ! D42 D(11,12,16,6) 78.9069 estimate D2E/DX2 ! ! D43 D(15,12,16,6) -101.0927 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.560341 1.777744 0.339248 2 1 0 -3.153926 2.701782 0.339248 3 1 0 -3.153957 0.853730 0.339226 4 6 0 -1.205141 1.777744 0.339248 5 1 0 -0.748547 2.776595 0.339308 6 6 0 -0.472690 0.637532 0.339204 7 6 0 -1.023998 -0.568334 0.339152 8 1 0 0.614484 0.793202 0.339228 9 1 0 -0.430432 -1.492384 0.339127 10 1 0 -2.111172 -0.724004 0.339123 11 6 0 -2.392084 1.219674 -1.706754 12 6 0 -1.596554 0.160131 -1.656222 13 1 0 -2.010985 2.249527 -1.687875 14 1 0 -3.485465 1.138532 -1.770898 15 1 0 -1.977651 -0.869722 -1.675120 16 1 0 -0.503172 0.241274 -1.592074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098267 0.000000 3 H 1.098263 1.848052 0.000000 4 C 1.355200 2.156759 2.156777 0.000000 5 H 2.068889 2.406543 3.079514 1.098263 0.000000 6 C 2.378733 3.383807 2.689969 1.355200 2.156777 7 C 2.804359 3.902596 2.561053 2.353061 3.356251 8 H 3.323979 4.224168 3.768928 2.068903 2.406595 9 H 3.902595 5.000845 3.594696 3.360642 4.280815 10 H 2.541750 3.580970 1.891202 2.660758 3.756453 11 C 2.127410 2.638781 2.213684 2.430308 3.051489 12 C 2.743621 3.587102 2.624576 2.598418 3.398108 13 H 2.152579 2.370669 2.713627 2.231858 2.445613 14 H 2.391059 2.646958 2.154909 3.171937 3.824519 15 H 3.377318 4.265787 2.900271 3.415190 4.343299 16 H 3.212894 4.100073 3.336417 2.565834 3.196607 6 7 8 9 10 6 C 0.000000 7 C 1.325916 0.000000 8 H 1.098263 2.130353 0.000000 9 H 2.130336 1.098267 2.513117 0.000000 10 H 2.130353 1.098263 3.119474 1.848052 0.000000 11 C 2.865118 3.042098 3.661608 3.922877 2.835914 12 C 2.339382 2.200000 3.044880 2.841138 2.242305 13 H 3.012296 3.608784 3.622584 4.539690 3.600090 14 H 3.712188 3.663949 4.624010 4.550511 3.132078 15 H 2.931591 2.248907 3.679957 2.615108 2.023917 16 H 1.971746 2.157859 2.298632 2.596228 2.692016 11 12 13 14 15 11 C 0.000000 12 C 1.325916 0.000000 13 H 1.098267 2.130336 0.000000 14 H 1.098263 2.130353 1.848052 0.000000 15 H 2.130336 1.098267 3.119453 2.513117 0.000000 16 H 2.130353 1.098263 2.513117 3.119474 1.848052 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.012114 -0.984494 0.623674 2 1 0 2.006346 -1.451010 0.631062 3 1 0 0.800834 -0.346110 1.492011 4 6 0 0.118394 -1.180679 -0.375997 5 1 0 0.468840 -1.843999 -1.178104 6 6 0 -1.108417 -0.604989 -0.385135 7 6 0 -1.531447 0.195802 0.583283 8 1 0 -1.723841 -0.855462 -1.259605 9 1 0 -2.525665 0.662348 0.575903 10 1 0 -0.916021 0.446278 1.457751 11 6 0 1.301443 0.937904 -0.240356 12 6 0 0.066762 1.416359 -0.308888 13 1 0 1.714869 0.252141 -0.992019 14 1 0 1.993531 1.195272 0.572637 15 1 0 -0.346658 2.102137 0.442764 16 1 0 -0.625327 1.158988 -1.121879 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7465563 4.0797712 2.7961688 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.912617848452 -1.860423834472 1.178573802878 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 3.791444173403 -2.742011744474 1.192534299484 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 1.513357309222 -0.654053024057 2.819492456430 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 0.223732469304 -2.231159802998 -0.710532078850 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 0.885978966286 -3.484654007319 -2.226294394379 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 -2.094603974674 -1.143263683498 -0.727799169824 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 16 - 19 -2.894015610420 0.370012383251 1.102244203314 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -3.257587876712 -1.616588763978 -2.380307971958 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -4.772815505998 1.251656859731 1.088298420058 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -1.731028877499 0.843343438218 2.754749302111 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 2.459370582941 1.772381170784 -0.454207786662 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C12 Shell 12 SP 6 bf 27 - 30 0.126161669077 2.676530668005 -0.583714416513 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 31 - 31 3.240633408770 0.476476859245 -1.874644664465 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 3.767227424976 2.258735833685 1.082126536424 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 -0.655089246836 3.972463015582 0.836703442401 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 -1.181697683701 2.190170126936 -2.120044752160 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 147.5584908808 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.164662900925 A.U. after 15 cycles NFock= 14 Conv=0.43D-08 -V/T= 1.0078 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.11772 -0.95713 -0.93965 -0.82018 -0.73278 Alpha occ. eigenvalues -- -0.66316 -0.63583 -0.59309 -0.54579 -0.52025 Alpha occ. eigenvalues -- -0.50369 -0.45782 -0.44919 -0.44399 -0.42276 Alpha occ. eigenvalues -- -0.33794 -0.32432 Alpha virt. eigenvalues -- 0.00701 0.05734 0.08948 0.17969 0.18633 Alpha virt. eigenvalues -- 0.20834 0.21183 0.21528 0.21745 0.21892 Alpha virt. eigenvalues -- 0.22234 0.23405 0.23569 0.24318 0.24525 Alpha virt. eigenvalues -- 0.24616 0.24838 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.11772 -0.95713 -0.93965 -0.82018 -0.73278 1 1 C 1S 0.31197 0.31040 -0.35829 0.37937 -0.06687 2 1PX -0.09925 0.04172 0.07945 0.07453 0.08961 3 1PY 0.04112 0.03035 0.08216 0.01644 0.10762 4 1PZ -0.08396 -0.04577 0.10398 0.11618 0.05761 5 2 H 1S 0.09634 0.15519 -0.14578 0.20921 -0.00432 6 3 H 1S 0.14932 0.13079 -0.08931 0.23868 0.02574 7 4 C 1S 0.42096 0.05370 -0.43872 -0.23441 -0.14405 8 1PX -0.04413 0.23657 -0.06652 0.22902 -0.09784 9 1PY 0.10732 -0.02185 0.04431 0.00080 0.06100 10 1PZ 0.07100 0.05656 -0.06634 0.21909 -0.03263 11 5 H 1S 0.13226 0.04628 -0.19569 -0.15322 -0.08831 12 6 C 1S 0.44264 -0.41494 -0.06504 -0.23434 0.19237 13 1PX 0.10158 0.10667 -0.14626 -0.15075 -0.14528 14 1PY 0.04394 -0.06916 0.16346 0.18660 -0.01670 15 1PZ 0.07542 -0.07558 0.03702 0.23534 0.01043 16 7 C 1S 0.33088 -0.40573 0.19956 0.39653 0.07344 17 1PX 0.10053 0.00252 -0.00518 -0.03928 -0.07673 18 1PY -0.06078 0.08933 0.06913 0.07015 -0.14682 19 1PZ -0.09029 0.11149 -0.01480 0.11977 -0.07972 20 8 H 1S 0.14185 -0.17691 -0.02101 -0.18250 0.13148 21 9 H 1S 0.09965 -0.16729 0.10727 0.21791 0.03545 22 10 H 1S 0.15434 -0.11401 0.09689 0.24685 -0.05691 23 11 C 1S 0.26570 0.42222 0.32145 -0.11232 0.40865 24 1PX -0.09705 -0.04062 -0.14131 0.07214 0.28179 25 1PY -0.03477 -0.01180 0.11663 -0.06394 -0.09457 26 1PZ 0.00799 0.01171 -0.00417 0.07344 0.02247 27 12 C 1S 0.29283 0.21607 0.46560 -0.14601 -0.39701 28 1PX 0.02220 0.19067 0.06475 -0.07733 0.26889 29 1PY -0.09175 -0.02741 -0.01077 0.01324 -0.11543 30 1PZ 0.01424 0.01144 0.01963 0.07733 -0.00226 31 13 H 1S 0.12700 0.19715 0.06756 -0.04162 0.27030 32 14 H 1S 0.09702 0.18883 0.11425 0.00227 0.29540 33 15 H 1S 0.11571 0.05387 0.21221 -0.00287 -0.29334 34 16 H 1S 0.15826 0.01133 0.18981 -0.08378 -0.25311 6 7 8 9 10 O O O O O Eigenvalues -- -0.66316 -0.63583 -0.59309 -0.54579 -0.52025 1 1 C 1S 0.27237 -0.08794 0.02097 -0.01835 -0.07560 2 1PX 0.15526 -0.29459 0.09637 0.16517 0.14700 3 1PY 0.07365 0.19510 -0.02797 0.21407 -0.03886 4 1PZ 0.29868 0.12482 0.18703 0.25167 -0.15955 5 2 H 1S 0.20487 -0.26685 0.08019 0.03976 0.07216 6 3 H 1S 0.26560 0.14213 0.11693 0.20555 -0.15134 7 4 C 1S -0.27588 0.01927 0.04861 -0.03312 -0.00728 8 1PX -0.14092 -0.25513 -0.14805 -0.21653 0.07691 9 1PY 0.13766 0.21000 -0.18922 0.11247 0.02243 10 1PZ 0.13213 0.21926 -0.14912 -0.27515 -0.07701 11 5 H 1S -0.27001 -0.22878 0.14198 0.03422 0.04643 12 6 C 1S 0.23971 -0.00974 0.04801 -0.04674 0.02361 13 1PX -0.13417 0.32890 -0.05162 0.23935 0.05202 14 1PY 0.03210 -0.07137 -0.24565 -0.10494 0.19976 15 1PZ -0.11966 0.24483 -0.17525 -0.29451 0.12546 16 7 C 1S -0.26779 -0.05951 0.00226 0.00247 -0.03079 17 1PX 0.09072 0.31904 -0.09088 0.06350 0.29858 18 1PY -0.15730 -0.09793 0.08311 0.29206 -0.06328 19 1PZ -0.26492 0.16484 0.17129 0.30940 -0.15575 20 8 H 1S 0.21334 -0.24262 0.17461 0.06727 -0.11409 21 9 H 1S -0.22584 -0.23913 0.08285 0.05301 -0.23217 22 10 H 1S -0.22762 0.16314 0.10405 0.25211 -0.00598 23 11 C 1S -0.12475 0.00702 0.00448 -0.02846 -0.00066 24 1PX -0.07341 -0.04170 0.08050 0.13206 0.47222 25 1PY 0.01352 0.04697 0.25023 -0.25251 -0.13194 26 1PZ 0.05272 0.13486 0.36121 -0.13804 0.14402 27 12 C 1S 0.10063 -0.05761 0.02335 -0.05028 -0.02617 28 1PX -0.08947 0.08695 0.06482 -0.23689 -0.43506 29 1PY 0.01002 -0.02539 0.26479 -0.10737 0.19031 30 1PZ -0.04716 0.14707 0.35720 -0.15659 0.11144 31 13 H 1S -0.11483 -0.10681 -0.23456 0.18924 0.13305 32 14 H 1S -0.05002 0.05400 0.25298 -0.05175 0.26803 33 15 H 1S 0.03415 0.00386 0.27041 -0.05762 0.24235 34 16 H 1S 0.11850 -0.15074 -0.22144 0.17641 0.10393 11 12 13 14 15 O O O O O Eigenvalues -- -0.50369 -0.45782 -0.44919 -0.44399 -0.42276 1 1 C 1S -0.03767 -0.03801 0.02535 0.00362 -0.01417 2 1PX 0.42554 -0.04041 -0.10167 0.30651 0.05496 3 1PY -0.23548 0.31290 -0.03327 -0.03264 0.20190 4 1PZ 0.07624 0.01736 -0.25712 -0.31244 0.13222 5 2 H 1S 0.34319 -0.16543 -0.05209 0.23729 -0.03554 6 3 H 1S -0.11191 0.16265 -0.12419 -0.26604 0.13173 7 4 C 1S -0.05185 -0.00071 -0.09993 0.00200 0.01995 8 1PX -0.11464 0.31041 0.21934 -0.08274 -0.05905 9 1PY -0.16917 0.00565 0.06819 0.42799 0.03854 10 1PZ -0.22255 -0.34634 0.18318 0.01700 -0.18027 11 5 H 1S 0.14911 0.27517 -0.14832 -0.24704 0.09802 12 6 C 1S 0.04840 -0.04149 0.06313 0.04812 0.00549 13 1PX 0.04298 -0.11626 -0.28879 0.31567 0.04205 14 1PY -0.01335 0.35205 -0.07975 0.10777 0.00475 15 1PZ 0.21865 -0.12431 -0.27576 -0.15107 0.16565 16 7 C 1S 0.07815 0.00981 -0.03125 -0.00652 -0.00957 17 1PX 0.34158 0.21167 0.26131 -0.08682 -0.14956 18 1PY -0.21434 0.06154 0.00751 0.26494 -0.08015 19 1PZ 0.13153 -0.17438 0.26576 -0.07624 -0.19873 20 8 H 1S -0.11608 0.04749 0.36912 -0.04988 -0.14157 21 9 H 1S -0.25643 -0.13176 -0.20911 0.15281 0.08052 22 10 H 1S 0.19263 0.02408 0.27664 -0.06973 -0.18434 23 11 C 1S 0.01308 -0.04698 0.00050 -0.02711 -0.02083 24 1PX -0.19400 -0.21902 -0.05920 -0.15903 -0.09229 25 1PY 0.08774 -0.08942 -0.15746 -0.05918 -0.26240 26 1PZ -0.12836 0.27951 -0.17195 0.18524 -0.31096 27 12 C 1S 0.01369 -0.06464 -0.01962 -0.04852 0.01319 28 1PX 0.21921 0.05484 0.03495 0.07719 0.03633 29 1PY -0.08758 -0.28819 0.06172 -0.13785 0.20440 30 1PZ -0.01828 0.14998 0.22673 0.23278 0.38469 31 13 H 1S -0.01454 -0.17768 0.15702 -0.11117 0.27426 32 14 H 1S -0.13594 0.01110 -0.17233 -0.00948 -0.30252 33 15 H 1S -0.10138 -0.12023 0.14810 0.00618 0.31400 34 16 H 1S -0.08937 -0.06114 -0.16778 -0.14288 -0.28846 16 17 18 19 20 O O V V V Eigenvalues -- -0.33794 -0.32432 0.00701 0.05734 0.08948 1 1 C 1S 0.04351 0.04007 0.01190 0.01531 -0.00962 2 1PX -0.12954 0.15866 0.21471 -0.00422 -0.15831 3 1PY -0.17490 0.40211 0.46480 0.00774 -0.34273 4 1PZ 0.16314 -0.21997 -0.27850 0.01495 0.19678 5 2 H 1S -0.01047 -0.00635 -0.00255 0.01069 -0.00532 6 3 H 1S 0.06386 0.04161 0.00792 0.03925 -0.02411 7 4 C 1S 0.02279 0.02532 0.00533 0.00683 -0.00437 8 1PX 0.03357 0.21086 -0.14567 0.14505 0.16273 9 1PY 0.04825 0.41849 -0.30824 0.22771 0.38586 10 1PZ -0.00840 -0.23927 0.19397 -0.11974 -0.25371 11 5 H 1S 0.00414 0.00154 0.00241 0.00090 -0.00494 12 6 C 1S 0.03010 0.01698 0.00664 -0.01782 0.00558 13 1PX 0.17454 -0.03069 -0.13281 -0.13130 -0.18597 14 1PY 0.40712 -0.04280 -0.26875 -0.33049 -0.36194 15 1PZ -0.22658 0.05031 0.17552 0.17436 0.23783 16 7 C 1S 0.03770 0.02565 0.01778 -0.02327 0.01562 17 1PX 0.21062 -0.10135 0.23011 0.04006 0.15280 18 1PY 0.34569 -0.29677 0.45538 0.11553 0.30324 19 1PZ -0.20894 0.19836 -0.27238 -0.08071 -0.18018 20 8 H 1S 0.00649 0.00039 0.00214 0.01360 -0.00196 21 9 H 1S -0.01845 -0.01722 -0.00670 0.01083 -0.00772 22 10 H 1S 0.04279 0.04101 0.01665 -0.03351 0.01752 23 11 C 1S 0.01526 -0.08438 -0.00796 -0.01764 0.01198 24 1PX 0.15758 0.05842 -0.02079 0.18833 -0.11479 25 1PY 0.40580 0.26770 0.02844 0.48701 -0.25598 26 1PZ -0.31853 -0.06637 -0.01892 -0.30931 0.18210 27 12 C 1S -0.09765 0.01097 -0.01264 0.01979 -0.00364 28 1PX 0.22584 0.12549 0.07296 -0.23124 0.08927 29 1PY 0.28546 0.38711 0.13284 -0.47423 0.21883 30 1PZ -0.07722 -0.27346 -0.14103 0.28598 -0.19289 31 13 H 1S 0.03648 -0.09706 -0.03786 -0.01060 0.01634 32 14 H 1S -0.02860 0.00664 -0.03838 0.01891 0.03810 33 15 H 1S -0.00091 0.00944 -0.04925 -0.01683 -0.01677 34 16 H 1S -0.12218 0.03593 -0.01761 0.00047 -0.02493 21 22 23 24 25 V V V V V Eigenvalues -- 0.17969 0.18633 0.20834 0.21183 0.21528 1 1 C 1S -0.07387 -0.07395 -0.09174 -0.13485 -0.21504 2 1PX 0.24889 -0.05744 0.14796 0.38156 -0.18672 3 1PY 0.00722 0.18710 -0.02995 -0.11119 0.20369 4 1PZ 0.21418 0.25931 0.04888 0.12497 0.18941 5 2 H 1S -0.19194 0.21387 -0.06616 -0.27268 0.39182 6 3 H 1S -0.04617 -0.28328 0.05734 0.11913 -0.18743 7 4 C 1S -0.12971 0.07959 0.08225 0.12883 -0.03489 8 1PX 0.46182 -0.15461 0.08472 0.18503 0.10425 9 1PY -0.08626 0.24998 0.01974 0.08663 0.09766 10 1PZ 0.21286 0.28148 0.11226 0.27222 0.22850 11 5 H 1S 0.07935 0.38895 0.01772 0.09205 0.20980 12 6 C 1S 0.08435 -0.04591 0.05921 0.20884 -0.08804 13 1PX 0.46041 -0.19650 -0.01422 -0.05431 0.03204 14 1PY -0.12529 0.26754 0.03108 0.01633 -0.17550 15 1PZ 0.14046 0.28249 -0.00183 0.02832 -0.24571 16 7 C 1S 0.00503 -0.06990 -0.07715 -0.14010 -0.12368 17 1PX 0.23119 -0.07282 -0.12804 -0.35582 0.09471 18 1PY -0.05569 0.21979 0.01446 0.12579 -0.25140 19 1PZ 0.08221 0.30184 -0.06486 -0.08279 -0.34523 20 8 H 1S 0.33340 0.22628 -0.03077 -0.16079 -0.13748 21 9 H 1S 0.27768 -0.11113 -0.06633 -0.26006 0.25316 22 10 H 1S -0.22247 -0.18412 0.15743 0.33999 0.35880 23 11 C 1S -0.00652 0.00864 -0.03235 -0.01139 0.00311 24 1PX -0.00074 0.00780 -0.05878 0.05946 0.05696 25 1PY -0.02166 -0.00022 -0.20880 0.06106 -0.00639 26 1PZ 0.01972 -0.00262 -0.33920 0.14646 0.03839 27 12 C 1S 0.02058 0.00298 -0.04920 -0.04326 -0.01995 28 1PX 0.00782 -0.00865 0.00522 0.09823 0.06101 29 1PY 0.02696 -0.00454 -0.23168 0.03442 -0.00727 30 1PZ -0.00887 0.00416 -0.33325 0.12820 0.00455 31 13 H 1S 0.00900 -0.01456 -0.35255 0.13619 -0.00325 32 14 H 1S -0.00162 0.00076 0.37788 -0.16687 -0.06325 33 15 H 1S -0.01571 0.00647 0.42579 -0.06522 0.02010 34 16 H 1S -0.02057 -0.00896 -0.30200 0.21102 0.05762 26 27 28 29 30 V V V V V Eigenvalues -- 0.21745 0.21892 0.22234 0.23405 0.23569 1 1 C 1S 0.38956 0.17463 -0.20137 0.03005 -0.24015 2 1PX 0.00174 0.09053 -0.01530 0.30573 -0.09478 3 1PY 0.04621 0.14660 0.04875 -0.03708 0.15065 4 1PZ 0.08945 0.30603 0.07823 0.17384 0.17341 5 2 H 1S -0.24661 -0.12863 0.18107 -0.25089 0.28083 6 3 H 1S -0.35057 -0.39354 0.07033 -0.07040 -0.01742 7 4 C 1S -0.17261 0.13638 0.30267 0.47044 0.21052 8 1PX -0.04546 0.06866 0.06394 -0.14017 0.32228 9 1PY 0.00226 -0.00901 -0.06302 0.08477 -0.18398 10 1PZ -0.07355 0.05528 -0.07720 0.03248 -0.04466 11 5 H 1S 0.11191 -0.07905 -0.32147 -0.21147 -0.33191 12 6 C 1S 0.13911 -0.14592 -0.34317 -0.23033 0.40126 13 1PX -0.04106 0.04386 0.10620 -0.34701 -0.14125 14 1PY -0.07867 -0.16168 -0.00930 0.12890 0.00331 15 1PZ -0.10650 -0.26796 0.10427 -0.05577 -0.08615 16 7 C 1S 0.04495 0.42005 0.22335 -0.16856 -0.01151 17 1PX 0.07191 -0.09595 -0.10448 0.31373 0.06649 18 1PY 0.01546 -0.04740 -0.02300 -0.14263 0.14746 19 1PZ 0.06606 -0.12831 -0.12986 0.00914 0.28638 20 8 H 1S -0.22366 -0.08129 0.36021 -0.02596 -0.37010 21 9 H 1S 0.02228 -0.35598 -0.24166 0.39187 0.01626 22 10 H 1S -0.08757 -0.08440 -0.02350 -0.00135 -0.24500 23 11 C 1S 0.09409 0.03957 0.03387 -0.04212 0.00641 24 1PX 0.36680 -0.19813 0.28431 0.02673 -0.03062 25 1PY -0.11742 0.05606 -0.10013 -0.02317 -0.00044 26 1PZ 0.02025 -0.03944 0.04209 -0.01874 0.00559 27 12 C 1S -0.02333 0.03739 -0.01391 0.06570 -0.06435 28 1PX 0.30403 -0.23659 0.26991 0.01906 0.02301 29 1PY -0.15500 0.09521 -0.09557 0.01445 -0.00600 30 1PZ -0.00868 -0.00676 0.02334 0.04578 0.01016 31 13 H 1S -0.26650 0.05818 -0.15771 0.00497 0.01089 32 14 H 1S -0.25718 0.12253 -0.20453 0.03369 0.00440 33 15 H 1S 0.23392 -0.14882 0.14639 -0.07731 0.05676 34 16 H 1S 0.17169 -0.15339 0.18022 0.00173 0.06375 31 32 33 34 V V V V Eigenvalues -- 0.24318 0.24525 0.24616 0.24838 1 1 C 1S -0.18980 -0.17814 0.02344 -0.00315 2 1PX 0.06410 0.11570 0.01770 0.00306 3 1PY -0.09133 -0.12794 -0.00175 -0.02120 4 1PZ -0.10723 -0.09210 -0.01847 -0.02091 5 2 H 1S 0.03033 -0.01107 -0.04027 0.00152 6 3 H 1S 0.27192 0.27860 -0.00211 0.01903 7 4 C 1S -0.04050 0.02901 -0.02975 -0.02566 8 1PX -0.02569 -0.06367 -0.07166 -0.00329 9 1PY 0.14594 0.15405 0.03674 0.01759 10 1PZ 0.20248 0.18682 0.05034 0.00614 11 5 H 1S 0.21728 0.17642 0.06563 0.03749 12 6 C 1S -0.03017 -0.10901 -0.10641 -0.02190 13 1PX -0.06833 -0.08977 -0.01719 0.01191 14 1PY -0.11240 -0.07322 -0.06884 -0.02922 15 1PZ -0.23401 -0.19544 -0.06701 0.01942 16 7 C 1S 0.26894 0.20960 0.13340 -0.00116 17 1PX 0.09420 0.15292 0.08588 0.01644 18 1PY -0.00926 -0.05521 -0.03117 -0.00519 19 1PZ 0.05177 0.03744 -0.00282 -0.00415 20 8 H 1S -0.16786 -0.09992 -0.00928 0.00697 21 9 H 1S -0.08422 -0.00389 -0.01827 0.00842 22 10 H 1S -0.26422 -0.24915 -0.13686 -0.00140 23 11 C 1S -0.26886 0.40626 -0.37541 0.21767 24 1PX 0.25133 -0.09645 -0.22312 -0.20309 25 1PY -0.19936 0.12452 0.12203 -0.16635 26 1PZ -0.11473 0.13457 0.04962 -0.36903 27 12 C 1S 0.37952 -0.29287 -0.32870 -0.28909 28 1PX 0.22439 -0.22971 0.28852 -0.01978 29 1PY 0.00827 -0.00803 -0.13114 0.25706 30 1PZ 0.12421 -0.16551 -0.00221 0.36822 31 13 H 1S -0.07661 -0.09910 0.40651 -0.39043 32 14 H 1S 0.15281 -0.33281 0.29076 0.22178 33 15 H 1S -0.24718 0.23454 0.36256 -0.16307 34 16 H 1S -0.05276 -0.02711 0.34498 0.47718 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.13213 2 1PX 0.03172 1.06505 3 1PY -0.01032 -0.05285 1.00279 4 1PZ 0.05907 -0.02481 0.05789 1.05533 5 2 H 1S 0.55514 0.73002 -0.36066 -0.01476 0.86078 6 3 H 1S 0.54895 -0.18313 0.45117 0.64850 -0.01389 7 4 C 1S 0.30481 -0.32848 -0.07143 -0.35029 -0.01657 8 1PX 0.32911 -0.10262 0.14861 -0.48814 -0.01315 9 1PY 0.09222 0.14986 0.57312 -0.37255 -0.00409 10 1PZ 0.38415 -0.50534 -0.38740 -0.11571 -0.01042 11 5 H 1S -0.00589 0.00469 -0.00111 0.01372 -0.02034 12 6 C 1S 0.00099 0.00705 -0.00956 -0.00730 0.04853 13 1PX -0.00551 0.01383 0.00132 0.01286 0.06286 14 1PY 0.00739 -0.01104 0.00893 0.00408 -0.02461 15 1PZ -0.01544 -0.00156 0.00361 0.00662 0.00612 16 7 C 1S -0.03080 0.01395 -0.01971 -0.00835 0.01320 17 1PX -0.02429 -0.04465 -0.11903 0.05345 0.00986 18 1PY -0.00292 -0.10166 -0.22389 0.11786 0.00142 19 1PZ -0.00928 0.05898 0.11257 -0.11008 0.00548 20 8 H 1S 0.04676 -0.04375 -0.01161 -0.04699 -0.01276 21 9 H 1S 0.01230 -0.00510 0.00736 0.00398 0.00274 22 10 H 1S 0.00375 -0.01872 0.00433 0.00664 -0.00055 23 11 C 1S -0.01262 0.00365 0.04111 -0.02700 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0.85708 12 6 C 1S -0.01993 1.07689 13 1PX -0.01751 -0.04277 1.01469 14 1PY 0.00830 -0.01351 0.01154 0.99123 15 1PZ 0.00282 -0.05510 0.04104 0.00291 1.03830 16 7 C 1S 0.04688 0.32260 -0.15899 0.31015 0.37243 17 1PX 0.02158 0.16091 0.15455 0.36387 0.02186 18 1PY -0.03991 -0.31167 0.37278 0.32354 -0.62123 19 1PZ -0.04540 -0.36199 0.03896 -0.60680 -0.08796 20 8 H 1S -0.01957 0.54881 -0.47587 -0.16877 -0.63675 21 9 H 1S -0.01405 -0.01336 0.00038 -0.01027 -0.00691 22 10 H 1S 0.00870 0.00169 0.00259 -0.00705 -0.01902 23 11 C 1S -0.00371 -0.00356 -0.00751 -0.01092 0.00704 24 1PX -0.01040 0.01116 0.01734 0.03959 -0.01528 25 1PY -0.00127 0.02536 0.05496 0.13959 -0.05777 26 1PZ 0.00591 -0.01518 -0.03017 -0.07149 0.02631 27 12 C 1S 0.00298 -0.01571 -0.00207 -0.02339 0.02880 28 1PX 0.00113 0.00270 -0.00390 0.00213 -0.01787 29 1PY -0.00585 -0.01541 -0.04023 -0.06515 0.01497 30 1PZ 0.00183 0.01927 -0.01217 -0.00282 0.01078 31 13 H 1S 0.01999 0.00100 -0.00774 -0.01513 0.00909 32 14 H 1S 0.00289 0.00209 0.00946 0.00364 -0.00163 33 15 H 1S -0.00145 0.00087 -0.01477 -0.04429 0.01863 34 16 H 1S 0.00543 0.02697 0.00914 0.04400 -0.03566 16 17 18 19 20 16 7 C 1S 1.12432 17 1PX -0.02917 1.08666 18 1PY 0.02673 -0.03500 1.01490 19 1PZ 0.06106 0.05704 0.00443 1.06965 20 8 H 1S -0.01003 0.00195 0.00885 0.02526 0.85883 21 9 H 1S 0.55148 -0.74015 0.34109 -0.02467 -0.02420 22 10 H 1S 0.54836 0.45446 0.15297 0.65155 0.09186 23 11 C 1S -0.00297 -0.00085 0.01213 -0.01022 0.00379 24 1PX 0.01496 0.03060 0.03451 -0.01549 -0.00779 25 1PY 0.03560 0.03260 0.01577 -0.00064 -0.00506 26 1PZ -0.02425 -0.02817 -0.02355 0.00477 0.00395 27 12 C 1S -0.01973 0.01564 0.00495 -0.01441 -0.00974 28 1PX -0.01762 -0.05619 -0.08087 0.04871 0.00987 29 1PY -0.04656 -0.10931 -0.13567 0.06800 -0.00146 30 1PZ 0.02637 0.10093 0.15468 -0.11870 0.00963 31 13 H 1S 0.00202 0.01397 0.02236 -0.01731 0.00197 32 14 H 1S 0.00035 0.00716 0.01119 -0.00485 -0.00293 33 15 H 1S 0.00632 0.02344 0.05734 -0.03205 0.00477 34 16 H 1S 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0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.84449 32 14 H 1S 0.00000 0.86019 33 15 H 1S 0.00000 0.00000 0.85826 34 16 H 1S 0.00000 0.00000 0.00000 0.83945 Gross orbital populations: 1 1 1 C 1S 1.13213 2 1PX 1.06505 3 1PY 1.00279 4 1PZ 1.05533 5 2 H 1S 0.86078 6 3 H 1S 0.84585 7 4 C 1S 1.08500 8 1PX 0.99511 9 1PY 1.05022 10 1PZ 1.04851 11 5 H 1S 0.85708 12 6 C 1S 1.07689 13 1PX 1.01469 14 1PY 0.99123 15 1PZ 1.03830 16 7 C 1S 1.12432 17 1PX 1.08666 18 1PY 1.01490 19 1PZ 1.06965 20 8 H 1S 0.85883 21 9 H 1S 0.85449 22 10 H 1S 0.83960 23 11 C 1S 1.11831 24 1PX 1.04170 25 1PY 1.04668 26 1PZ 1.11680 27 12 C 1S 1.12459 28 1PX 1.02159 29 1PY 1.05608 30 1PZ 1.10447 31 13 H 1S 0.84449 32 14 H 1S 0.86019 33 15 H 1S 0.85826 34 16 H 1S 0.83945 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.255301 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.860780 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.845847 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.178836 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.857084 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.121098 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.295531 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858830 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854488 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.839604 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.323492 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.306732 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.844485 0.000000 0.000000 0.000000 14 H 0.000000 0.860192 0.000000 0.000000 15 H 0.000000 0.000000 0.858255 0.000000 16 H 0.000000 0.000000 0.000000 0.839445 Mulliken charges: 1 1 C -0.255301 2 H 0.139220 3 H 0.154153 4 C -0.178836 5 H 0.142916 6 C -0.121098 7 C -0.295531 8 H 0.141170 9 H 0.145512 10 H 0.160396 11 C -0.323492 12 C -0.306732 13 H 0.155515 14 H 0.139808 15 H 0.141745 16 H 0.160555 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.038073 4 C -0.035920 6 C 0.020072 7 C 0.010377 11 C -0.028170 12 C -0.004432 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0413 Y= -0.1770 Z= 0.3676 Tot= 0.4101 N-N= 1.475584908808D+02 E-N=-2.527240155466D+02 KE=-2.113307358212D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.117723 -1.128129 2 O -0.957126 -0.965224 3 O -0.939650 -0.953040 4 O -0.820176 -0.825902 5 O -0.732776 -0.762173 6 O -0.663160 -0.681778 7 O -0.635829 -0.623666 8 O -0.593086 -0.592359 9 O -0.545793 -0.509141 10 O -0.520251 -0.502802 11 O -0.503695 -0.495448 12 O -0.457821 -0.456400 13 O -0.449186 -0.468135 14 O -0.443989 -0.448604 15 O -0.422758 -0.457951 16 O -0.337942 -0.352894 17 O -0.324321 -0.342892 18 V 0.007012 -0.267670 19 V 0.057345 -0.239800 20 V 0.089482 -0.219475 21 V 0.179686 -0.188413 22 V 0.186326 -0.202045 23 V 0.208344 -0.238468 24 V 0.211826 -0.204937 25 V 0.215281 -0.202938 26 V 0.217455 -0.228985 27 V 0.218921 -0.210438 28 V 0.222339 -0.228373 29 V 0.234047 -0.184426 30 V 0.235690 -0.199930 31 V 0.243184 -0.196068 32 V 0.245253 -0.204760 33 V 0.246161 -0.228522 34 V 0.248376 -0.207086 Total kinetic energy from orbitals=-2.113307358212D+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 -0.020072515 0.009552850 0.016588446 2 1 0.003992721 -0.007774489 0.002493792 3 1 -0.001467216 0.006339630 0.013008699 4 6 -0.046316391 0.095103532 0.037353379 5 1 0.008204908 -0.002340884 0.000530352 6 6 0.076665796 -0.027852558 0.037497190 7 6 -0.007065185 -0.054038287 0.020577696 8 1 0.004580869 -0.006230788 0.000508303 9 1 -0.005923251 0.005724166 0.000065416 10 1 0.004707266 -0.005059688 0.011192178 11 6 -0.025923555 0.018299858 -0.026519754 12 6 0.006566219 -0.033321792 -0.044543553 13 1 -0.004324016 -0.003286346 -0.021681036 14 1 0.007111983 0.001604968 -0.005903143 15 1 0.002882077 0.005568304 -0.009735083 16 1 -0.003619709 -0.002288476 -0.031432882 ------------------------------------------------------------------- Cartesian Forces: Max 0.095103532 RMS 0.025840642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.096711278 RMS 0.015808385 Search for a local minimum. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01115 0.02176 0.02636 0.02681 0.03428 Eigenvalues --- 0.03544 0.03892 0.04189 0.04479 0.05020 Eigenvalues --- 0.05580 0.06150 0.06306 0.07031 0.07701 Eigenvalues --- 0.08161 0.08608 0.09061 0.10058 0.10815 Eigenvalues --- 0.12726 0.15464 0.15820 0.16000 0.16000 Eigenvalues --- 0.19297 0.29381 0.31649 0.32453 0.33875 Eigenvalues --- 0.33875 0.33875 0.33875 0.33875 0.33875 Eigenvalues --- 0.33875 0.47179 0.51793 0.56287 0.58443 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-5.34677911D-02 EMin= 1.11468295D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.741 Iteration 1 RMS(Cart)= 0.04915735 RMS(Int)= 0.00244608 Iteration 2 RMS(Cart)= 0.00240017 RMS(Int)= 0.00087543 Iteration 3 RMS(Cart)= 0.00000293 RMS(Int)= 0.00087542 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087542 Iteration 1 RMS(Cart)= 0.00006734 RMS(Int)= 0.00003757 Iteration 2 RMS(Cart)= 0.00001974 RMS(Int)= 0.00004170 Iteration 3 RMS(Cart)= 0.00000899 RMS(Int)= 0.00004610 Iteration 4 RMS(Cart)= 0.00000437 RMS(Int)= 0.00004868 Iteration 5 RMS(Cart)= 0.00000215 RMS(Int)= 0.00005003 Iteration 6 RMS(Cart)= 0.00000106 RMS(Int)= 0.00005072 Iteration 7 RMS(Cart)= 0.00000052 RMS(Int)= 0.00005106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07542 -0.00870 0.00000 -0.01643 -0.01643 2.05899 R2 2.07542 -0.00454 0.00000 -0.00858 -0.00858 2.06684 R3 2.56096 0.01526 0.00000 0.02161 0.02206 2.58301 R4 4.02022 0.05875 0.00000 0.00000 0.00000 4.02022 R5 2.07542 0.00128 0.00000 0.00242 0.00242 2.07784 R6 2.56096 0.09671 0.00000 0.12394 0.12487 2.68582 R7 2.50562 0.04255 0.00000 0.04838 0.04881 2.55442 R8 2.07542 0.00365 0.00000 0.00690 0.00690 2.08231 R9 3.72606 0.04367 0.00000 0.21909 0.21982 3.94588 R10 2.07542 -0.00802 0.00000 -0.01514 -0.01514 2.06028 R11 2.07542 -0.00311 0.00000 -0.00917 -0.00865 2.06677 R12 4.15740 0.03417 0.00000 0.00000 0.00000 4.15739 R13 3.82465 0.01027 0.00000 0.01572 0.01503 3.83968 R14 2.50562 0.04464 0.00000 0.04711 0.04617 2.55179 R15 2.07542 -0.00495 0.00000 -0.00936 -0.00936 2.06606 R16 2.07542 -0.00685 0.00000 -0.01295 -0.01295 2.06247 R17 2.07542 -0.00320 0.00000 -0.01423 -0.01453 2.06089 R18 2.07542 0.00678 0.00000 0.00305 0.00244 2.07786 A1 1.99956 -0.00166 0.00000 -0.01038 -0.01126 1.98830 A2 2.14180 -0.00207 0.00000 -0.00259 -0.00396 2.13784 A3 1.83740 0.00477 0.00000 0.00910 0.00766 1.84506 A4 2.14183 0.00373 0.00000 0.01298 0.01054 2.15238 A5 1.39187 -0.00101 0.00000 0.00651 0.00720 1.39907 A6 1.49162 0.00673 0.00000 0.07109 0.07114 1.56276 A7 1.99956 0.01243 0.00000 0.03874 0.03854 2.03809 A8 2.14180 -0.00735 0.00000 -0.01671 -0.01814 2.12366 A9 2.14183 -0.00508 0.00000 -0.02202 -0.02197 2.11986 A10 2.14178 -0.00083 0.00000 -0.00159 -0.00269 2.13909 A11 1.99958 0.00437 0.00000 0.02007 0.02013 2.01970 A12 1.73226 -0.00191 0.00000 -0.01023 -0.01006 1.72220 A13 2.14183 -0.00354 0.00000 -0.01848 -0.01843 2.12340 A14 1.38041 -0.00822 0.00000 -0.05573 -0.05491 1.32550 A15 1.61462 0.00510 0.00000 0.02309 0.02219 1.63681 A16 2.14180 0.00022 0.00000 -0.00837 -0.00841 2.13338 A17 2.14183 0.00348 0.00000 0.03036 0.02957 2.17140 A18 1.99956 -0.00370 0.00000 -0.02199 -0.02204 1.97751 A19 1.51569 0.00082 0.00000 -0.00097 0.00041 1.51610 A20 1.79305 0.00112 0.00000 0.03091 0.03074 1.82379 A21 1.33351 0.00931 0.00000 0.05934 0.05875 1.39225 A22 1.56761 0.00431 0.00000 0.01550 0.01570 1.58331 A23 2.14180 0.00208 0.00000 0.00882 0.00533 2.14713 A24 2.14183 -0.00106 0.00000 0.00154 0.00052 2.14236 A25 1.99956 -0.00103 0.00000 -0.01036 -0.01256 1.98699 A26 2.14180 0.00095 0.00000 0.00448 0.00602 2.14781 A27 2.14183 0.00134 0.00000 -0.01645 -0.01848 2.12336 A28 1.99956 -0.00229 0.00000 0.01197 0.01211 2.01167 A29 1.50901 0.01209 0.00000 0.00161 0.00072 1.50973 A30 1.65836 0.00576 0.00000 -0.01563 -0.01576 1.64260 D1 0.00006 -0.00409 0.00000 -0.03939 -0.04030 -0.04023 D2 -3.14155 0.00391 0.00000 0.01934 0.01915 -3.12240 D3 -3.14156 0.00818 0.00000 0.07047 0.06986 -3.07170 D4 0.00001 0.01618 0.00000 0.12919 0.12930 0.12932 D5 1.83714 0.00574 0.00000 0.01702 0.01491 1.85205 D6 -1.30447 0.01374 0.00000 0.07574 0.07436 -1.23012 D7 3.07006 0.00177 0.00000 -0.00080 -0.00076 3.06930 D8 0.95776 -0.00132 0.00000 -0.01243 -0.01233 0.94543 D9 -1.05587 0.00200 0.00000 0.00949 0.00959 -1.04628 D10 -1.24326 -0.00056 0.00000 -0.01090 -0.01143 -1.25469 D11 2.92763 -0.00365 0.00000 -0.02253 -0.02300 2.90463 D12 0.91400 -0.00033 0.00000 -0.00061 -0.00108 0.91292 D13 0.92840 0.00170 0.00000 -0.01829 -0.01916 0.90924 D14 -1.18390 -0.00140 0.00000 -0.02992 -0.03073 -1.21463 D15 3.08565 0.00193 0.00000 -0.00800 -0.00881 3.07685 D16 0.00000 -0.00048 0.00000 -0.01133 -0.01176 -0.01176 D17 -3.14157 -0.00578 0.00000 -0.05888 -0.05895 3.08267 D18 1.44723 -0.01154 0.00000 -0.08428 -0.08347 1.36376 D19 3.14157 0.00817 0.00000 0.05215 0.05046 -3.09115 D20 -0.00001 0.00288 0.00000 0.00460 0.00328 0.00327 D21 -1.69438 -0.00289 0.00000 -0.02080 -0.02125 -1.71563 D22 -3.14158 -0.00463 0.00000 -0.02800 -0.02731 3.11430 D23 0.00002 -0.00496 0.00000 -0.07574 -0.07563 -0.07561 D24 0.00000 0.00109 0.00000 0.02340 0.02264 0.02263 D25 -3.14159 0.00076 0.00000 -0.02434 -0.02569 3.11591 D26 1.49995 0.00272 0.00000 0.01915 0.01892 1.51888 D27 -1.64163 0.00239 0.00000 -0.02859 -0.02941 -1.67104 D28 -1.04912 -0.00213 0.00000 -0.03506 -0.03492 -1.08404 D29 1.07588 -0.00333 0.00000 -0.03942 -0.03872 1.03716 D30 -3.06307 -0.00738 0.00000 -0.05890 -0.05859 -3.12166 D31 1.65166 -0.00071 0.00000 0.06627 0.06629 1.71795 D32 -1.48993 -0.00101 0.00000 0.02211 0.02178 -1.46815 D33 -1.06848 -0.00349 0.00000 0.01089 0.01150 -1.05698 D34 1.71256 0.00259 0.00000 0.02318 0.02331 1.73587 D35 -1.42902 0.00214 0.00000 -0.00679 -0.00629 -1.43531 D36 -3.14157 0.01470 0.00000 0.11443 0.11428 -3.02729 D37 0.00003 0.01425 0.00000 0.08447 0.08469 0.08472 D38 0.00000 -0.00314 0.00000 -0.01745 -0.01759 -0.01759 D39 -3.14159 -0.00359 0.00000 -0.04741 -0.04718 3.09442 D40 -1.54005 -0.00600 0.00000 0.00578 0.00566 -1.53439 D41 1.60154 -0.00558 0.00000 0.03350 0.03351 1.63505 D42 1.37719 0.00713 0.00000 0.02023 0.01936 1.39654 D43 -1.76440 0.00671 0.00000 -0.00749 -0.00807 -1.77247 Item Value Threshold Converged? Maximum Force 0.093193 0.000450 NO RMS Force 0.013765 0.000300 NO Maximum Displacement 0.187513 0.001800 NO RMS Displacement 0.049824 0.001200 NO Predicted change in Energy=-2.967906D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.567492 1.821329 0.326315 2 1 0 -3.162903 2.733762 0.315397 3 1 0 -3.162060 0.904261 0.367644 4 6 0 -1.203088 1.835907 0.407100 5 1 0 -0.718313 2.822701 0.422234 6 6 0 -0.441961 0.635653 0.396904 7 6 0 -1.012914 -0.587231 0.320885 8 1 0 0.652472 0.763307 0.408381 9 1 0 -0.422909 -1.503465 0.288323 10 1 0 -2.091633 -0.767343 0.329500 11 6 0 -2.423547 1.202932 -1.704138 12 6 0 -1.606583 0.128200 -1.673032 13 1 0 -2.055336 2.229029 -1.787102 14 1 0 -3.509634 1.117250 -1.769351 15 1 0 -1.973248 -0.898661 -1.694664 16 1 0 -0.512483 0.235391 -1.651229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089572 0.000000 3 H 1.093724 1.830247 0.000000 4 C 1.366872 2.157645 2.169583 0.000000 5 H 2.105092 2.448540 3.107297 1.099545 0.000000 6 C 2.434891 3.436893 2.733485 1.421277 2.204585 7 C 2.866689 3.956195 2.616402 2.432118 3.424135 8 H 3.390327 4.295163 3.817352 2.143263 2.473934 9 H 3.956632 5.046028 3.647792 3.431355 4.338308 10 H 2.632048 3.661360 1.985328 2.751808 3.844870 11 C 2.127410 2.639812 2.219659 2.519425 3.170636 12 C 2.790595 3.628351 2.680697 2.721401 3.526968 13 H 2.212477 2.429395 2.760938 2.386503 2.649763 14 H 2.403159 2.660734 2.175528 3.251702 3.937396 15 H 3.440324 4.318578 2.986120 3.533896 4.461464 16 H 3.263272 4.139348 3.397572 2.697277 3.322016 6 7 8 9 10 6 C 0.000000 7 C 1.351743 0.000000 8 H 1.101913 2.145954 0.000000 9 H 2.141957 1.090253 2.511795 0.000000 10 H 2.166647 1.093686 3.143123 1.824339 0.000000 11 C 2.943274 3.048817 3.757379 3.911143 2.850935 12 C 2.428680 2.199998 3.136714 2.812531 2.246643 13 H 3.148287 3.669002 3.781629 4.572059 3.668728 14 H 3.786187 3.675317 4.710724 4.542031 3.157150 15 H 3.012244 2.254256 3.752245 2.588741 2.031871 16 H 2.088069 2.194624 2.424419 2.606436 2.724422 11 12 13 14 15 11 C 0.000000 12 C 1.350350 0.000000 13 H 1.093314 2.151249 0.000000 14 H 1.091412 2.146882 1.830669 0.000000 15 H 2.149314 1.090576 3.130132 2.535736 0.000000 16 H 2.142685 1.099555 2.524569 3.126427 1.849810 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.062446 -0.971938 0.608832 2 1 0 2.057295 -1.416202 0.617289 3 1 0 0.845100 -0.354322 1.484927 4 6 0 0.134910 -1.266611 -0.350952 5 1 0 0.450189 -1.952429 -1.150484 6 6 0 -1.150114 -0.659417 -0.358434 7 6 0 -1.539802 0.230339 0.581613 8 1 0 -1.799115 -0.924038 -1.208719 9 1 0 -2.517704 0.711736 0.556780 10 1 0 -0.942765 0.508325 1.454779 11 6 0 1.302771 0.963120 -0.241853 12 6 0 0.047393 1.453275 -0.326811 13 1 0 1.756925 0.349260 -1.024321 14 1 0 1.993145 1.243047 0.555773 15 1 0 -0.370209 2.149034 0.401807 16 1 0 -0.618486 1.192978 -1.162198 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5196637 3.9894321 2.6560336 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.8700599277 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\TS_pf6_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 0.009148 -0.004639 -0.004059 Ang= 1.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.136837159429 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 1.0065 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 0.004385820 0.005457453 0.017844252 2 1 0.002697555 -0.003893148 0.000811867 3 1 0.000077325 0.004603114 0.009633210 4 6 -0.022392460 0.026878906 0.021465997 5 1 0.004324728 -0.007177355 0.000920510 6 6 0.020743004 -0.003876839 0.026494070 7 6 0.004831067 -0.012178027 0.018766049 8 1 -0.003571596 -0.003085476 0.000937091 9 1 -0.002745096 0.003793821 -0.000153042 10 1 0.004367032 -0.000928579 0.010010566 11 6 -0.005418371 -0.003778847 -0.024562708 12 6 -0.004447161 -0.003470230 -0.034003349 13 1 -0.001887381 -0.004698534 -0.012329836 14 1 0.004697654 -0.000180461 -0.003769905 15 1 0.001099032 0.004354459 -0.008335337 16 1 -0.006761150 -0.001820256 -0.023729434 ------------------------------------------------------------------- Cartesian Forces: Max 0.034003349 RMS 0.011943722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043175453 RMS 0.007389276 Search for a local minimum. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.78D-02 DEPred=-2.97D-02 R= 9.38D-01 TightC=F SS= 1.41D+00 RLast= 4.24D-01 DXNew= 5.0454D-01 1.2714D+00 Trust test= 9.38D-01 RLast= 4.24D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01099 0.02173 0.02625 0.02685 0.03405 Eigenvalues --- 0.03450 0.03779 0.04219 0.04553 0.04997 Eigenvalues --- 0.05589 0.06079 0.06225 0.07051 0.07569 Eigenvalues --- 0.08253 0.08899 0.09170 0.09565 0.10925 Eigenvalues --- 0.12815 0.15488 0.15556 0.16008 0.16080 Eigenvalues --- 0.19051 0.29367 0.31517 0.32426 0.33484 Eigenvalues --- 0.33875 0.33875 0.33875 0.33875 0.33875 Eigenvalues --- 0.34045 0.50509 0.51207 0.56519 0.72220 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-2.46763365D-02 EMin= 1.09904336D-02 Quartic linear search produced a step of 0.97121. Iteration 1 RMS(Cart)= 0.07004448 RMS(Int)= 0.02923355 Iteration 2 RMS(Cart)= 0.02611654 RMS(Int)= 0.00525632 Iteration 3 RMS(Cart)= 0.00318208 RMS(Int)= 0.00412658 Iteration 4 RMS(Cart)= 0.00001099 RMS(Int)= 0.00412657 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00412657 Iteration 1 RMS(Cart)= 0.00032124 RMS(Int)= 0.00021283 Iteration 2 RMS(Cart)= 0.00010213 RMS(Int)= 0.00023623 Iteration 3 RMS(Cart)= 0.00005134 RMS(Int)= 0.00026174 Iteration 4 RMS(Cart)= 0.00002603 RMS(Int)= 0.00027707 Iteration 5 RMS(Cart)= 0.00001312 RMS(Int)= 0.00028532 Iteration 6 RMS(Cart)= 0.00000661 RMS(Int)= 0.00028959 Iteration 7 RMS(Cart)= 0.00000333 RMS(Int)= 0.00029177 Iteration 8 RMS(Cart)= 0.00000167 RMS(Int)= 0.00029287 Iteration 9 RMS(Cart)= 0.00000084 RMS(Int)= 0.00029343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05899 -0.00474 -0.01596 -0.00609 -0.02205 2.03694 R2 2.06684 -0.00354 -0.00833 -0.00843 -0.01676 2.05008 R3 2.58301 -0.00610 0.02142 -0.03977 -0.01790 2.56512 R4 4.02022 0.04318 0.00000 0.00000 0.00000 4.02022 R5 2.07784 -0.00452 0.00235 -0.02489 -0.02254 2.05530 R6 2.68582 0.01810 0.12127 -0.07700 0.04759 2.73341 R7 2.55442 0.00252 0.04740 -0.04982 -0.00087 2.55355 R8 2.08231 -0.00390 0.00670 -0.02651 -0.01981 2.06250 R9 3.94588 0.03313 0.21349 0.29335 0.50360 4.44948 R10 2.06028 -0.00467 -0.01471 -0.00709 -0.02180 2.03848 R11 2.06677 -0.00286 -0.00840 -0.01388 -0.02065 2.04612 R12 4.15739 0.02279 0.00000 0.00000 0.00001 4.15740 R13 3.83968 0.01166 0.01460 0.09935 0.10934 3.94902 R14 2.55179 0.00374 0.04484 -0.03581 0.00597 2.55776 R15 2.06606 -0.00411 -0.00909 -0.01043 -0.01952 2.04655 R16 2.06247 -0.00444 -0.01257 -0.00825 -0.02083 2.04165 R17 2.06089 -0.00515 -0.01412 -0.01526 -0.03141 2.02948 R18 2.07786 -0.00116 0.00237 -0.02559 -0.02507 2.05279 A1 1.98830 -0.00067 -0.01094 0.00058 -0.01557 1.97273 A2 2.13784 -0.00131 -0.00385 -0.00569 -0.01511 2.12273 A3 1.84506 -0.00026 0.00744 -0.01097 -0.00905 1.83601 A4 2.15238 0.00123 0.01024 -0.00661 -0.01328 2.13910 A5 1.39907 0.00114 0.00699 0.03489 0.04706 1.44613 A6 1.56276 0.00616 0.06909 0.08111 0.15036 1.71313 A7 2.03809 0.00871 0.03743 0.04566 0.08174 2.11983 A8 2.12366 -0.00268 -0.01762 -0.01279 -0.03777 2.08589 A9 2.11986 -0.00623 -0.02134 -0.03556 -0.05496 2.06490 A10 2.13909 0.00085 -0.00261 -0.01738 -0.02473 2.11436 A11 2.01970 0.00096 0.01955 0.00919 0.02852 2.04822 A12 1.72220 0.00030 -0.00977 -0.00541 -0.01336 1.70884 A13 2.12340 -0.00185 -0.01790 0.00644 -0.01062 2.11279 A14 1.32550 -0.00366 -0.05333 -0.04782 -0.10200 1.22350 A15 1.63681 0.00252 0.02155 0.01780 0.03744 1.67425 A16 2.13338 -0.00073 -0.00817 -0.01254 -0.02117 2.11221 A17 2.17140 0.00190 0.02872 0.01365 0.03767 2.20908 A18 1.97751 -0.00118 -0.02141 -0.00338 -0.02519 1.95232 A19 1.51610 0.00308 0.00039 -0.01150 -0.00491 1.51119 A20 1.82379 -0.00430 0.02986 0.02320 0.05254 1.87633 A21 1.39225 0.00776 0.05706 0.05319 0.11104 1.50329 A22 1.58331 0.00465 0.01525 0.01768 0.03263 1.61594 A23 2.14713 -0.00103 0.00518 -0.01332 -0.02362 2.12351 A24 2.14236 -0.00021 0.00051 -0.00406 -0.00715 2.13520 A25 1.98699 0.00030 -0.01220 0.00577 -0.01606 1.97093 A26 2.14781 0.00079 0.00584 -0.00804 0.00377 2.15159 A27 2.12336 -0.00052 -0.01794 -0.02271 -0.04866 2.07470 A28 2.01167 -0.00023 0.01176 0.03047 0.04320 2.05487 A29 1.50973 0.00469 0.00070 -0.03238 -0.03496 1.47477 A30 1.64260 0.00264 -0.01530 -0.03366 -0.05056 1.59205 D1 -0.04023 -0.00274 -0.03914 -0.03832 -0.08094 -0.12118 D2 -3.12240 0.00130 0.01860 0.01347 0.03216 -3.09024 D3 -3.07170 0.00614 0.06785 0.09930 0.16201 -2.90969 D4 0.12932 0.01017 0.12558 0.15109 0.27511 0.40443 D5 1.85205 0.00080 0.01448 0.00155 0.00821 1.86027 D6 -1.23012 0.00483 0.07222 0.05334 0.12132 -1.10880 D7 3.06930 0.00014 -0.00074 -0.01291 -0.01447 3.05483 D8 0.94543 -0.00052 -0.01198 -0.00815 -0.02050 0.92492 D9 -1.04628 0.00059 0.00932 -0.00706 0.00219 -1.04409 D10 -1.25469 -0.00028 -0.01110 -0.00338 -0.01902 -1.27370 D11 2.90463 -0.00093 -0.02234 0.00137 -0.02505 2.87958 D12 0.91292 0.00017 -0.00105 0.00246 -0.00236 0.91057 D13 0.90924 -0.00049 -0.01861 -0.03197 -0.05355 0.85569 D14 -1.21463 -0.00114 -0.02985 -0.02721 -0.05958 -1.27421 D15 3.07685 -0.00004 -0.00855 -0.02612 -0.03689 3.03996 D16 -0.01176 -0.00113 -0.01142 -0.00789 -0.01929 -0.03105 D17 3.08267 -0.00204 -0.05725 -0.04903 -0.10485 2.97782 D18 1.36376 -0.00526 -0.08107 -0.06851 -0.14715 1.21661 D19 -3.09115 0.00258 0.04900 0.04353 0.08562 -3.00553 D20 0.00327 0.00168 0.00318 0.00239 0.00007 0.00334 D21 -1.71563 -0.00155 -0.02064 -0.01709 -0.04224 -1.75787 D22 3.11430 -0.00056 -0.02652 -0.02401 -0.04727 3.06703 D23 -0.07561 -0.00074 -0.07345 -0.08606 -0.15964 -0.23526 D24 0.02263 0.00032 0.02199 0.01952 0.04044 0.06307 D25 3.11591 0.00014 -0.02495 -0.04253 -0.07194 3.04397 D26 1.51888 0.00159 0.01838 0.00870 0.02512 1.54400 D27 -1.67104 0.00141 -0.02856 -0.05335 -0.08725 -1.75829 D28 -1.08404 -0.00173 -0.03391 -0.04373 -0.07788 -1.16192 D29 1.03716 -0.00100 -0.03761 -0.06178 -0.09888 0.93828 D30 -3.12166 -0.00327 -0.05690 -0.05595 -0.11266 3.04887 D31 1.71795 0.00220 0.06438 0.11580 0.18364 1.90159 D32 -1.46815 0.00204 0.02115 0.05838 0.07985 -1.38829 D33 -1.05698 -0.00023 0.01117 0.00067 0.01511 -1.04187 D34 1.73587 0.00018 0.02264 0.00954 0.03187 1.76774 D35 -1.43531 0.00212 -0.00611 -0.00204 -0.00858 -1.44390 D36 -3.02729 0.00662 0.11099 0.08588 0.19433 -2.83296 D37 0.08472 0.00857 0.08225 0.07431 0.15387 0.23859 D38 -0.01759 -0.00253 -0.01708 -0.02727 -0.04403 -0.06162 D39 3.09442 -0.00059 -0.04582 -0.03885 -0.08448 3.00993 D40 -1.53439 -0.00272 0.00550 0.05221 0.05761 -1.47678 D41 1.63505 -0.00454 0.03255 0.06389 0.09906 1.73411 D42 1.39654 0.00436 0.01880 0.00518 0.01795 1.41449 D43 -1.77247 0.00618 -0.00784 -0.00608 -0.02079 -1.79326 Item Value Threshold Converged? Maximum Force 0.023058 0.000450 NO RMS Force 0.004730 0.000300 NO Maximum Displacement 0.329045 0.001800 NO RMS Displacement 0.091259 0.001200 NO Predicted change in Energy=-1.649880D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.528262 1.845480 0.303911 2 1 0 -3.123607 2.743437 0.270559 3 1 0 -3.120582 0.948863 0.452741 4 6 0 -1.192046 1.885776 0.539370 5 1 0 -0.653276 2.829074 0.592568 6 6 0 -0.426192 0.659032 0.510904 7 6 0 -1.023343 -0.532651 0.288952 8 1 0 0.661163 0.745684 0.547846 9 1 0 -0.442727 -1.437442 0.200219 10 1 0 -2.086265 -0.736928 0.317842 11 6 0 -2.459865 1.146873 -1.704358 12 6 0 -1.629680 0.078325 -1.735665 13 1 0 -2.116514 2.141352 -1.961225 14 1 0 -3.534207 1.045777 -1.757426 15 1 0 -1.977367 -0.937511 -1.759389 16 1 0 -0.558863 0.247881 -1.803683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077902 0.000000 3 H 1.084857 1.803800 0.000000 4 C 1.357401 2.130439 2.145824 0.000000 5 H 2.136903 2.492701 3.105212 1.087619 0.000000 6 C 2.422644 3.417390 2.710557 1.446459 2.183419 7 C 2.814341 3.891555 2.572960 2.437203 3.395633 8 H 3.382528 4.288635 3.788393 2.175837 2.463791 9 H 3.890730 4.967072 3.595708 3.423489 4.289688 10 H 2.619997 3.631976 1.982397 2.779798 3.852960 11 C 2.127410 2.624855 2.264692 2.680981 3.371859 12 C 2.844320 3.655075 2.787426 2.938399 3.733718 13 H 2.321189 2.521429 2.873572 2.678234 3.022563 14 H 2.429106 2.676446 2.250625 3.386235 4.123394 15 H 3.507952 4.357055 3.123918 3.724509 4.633798 16 H 3.297394 4.136205 3.485000 2.928057 3.523278 6 7 8 9 10 6 C 0.000000 7 C 1.351281 0.000000 8 H 1.091428 2.130428 0.000000 9 H 2.119434 1.078718 2.470922 0.000000 10 H 2.177572 1.082760 3.130400 1.790467 0.000000 11 C 3.046507 2.976187 3.869651 3.791430 2.788831 12 C 2.613939 2.200003 3.302689 2.730211 2.256103 13 H 3.341539 3.661778 3.994849 4.503462 3.671452 14 H 3.867124 3.603268 4.796402 4.422216 3.095369 15 H 3.179516 2.295599 3.888228 2.538722 2.089732 16 H 2.354561 2.281248 2.695544 2.620958 2.793505 11 12 13 14 15 11 C 0.000000 12 C 1.353508 0.000000 13 H 1.082986 2.131658 0.000000 14 H 1.080392 2.136273 1.803240 0.000000 15 H 2.140208 1.073952 3.088608 2.521347 0.000000 16 H 2.105200 1.086290 2.456895 3.080820 1.849127 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.467220 -1.358451 0.541920 2 1 0 1.132100 -2.206831 0.534164 3 1 0 0.518379 -0.787570 1.463003 4 6 0 -0.579703 -1.266789 -0.317201 5 1 0 -0.722047 -1.989280 -1.117614 6 6 0 -1.405041 -0.078928 -0.310525 7 6 0 -1.174139 0.927614 0.560978 8 1 0 -2.135464 0.028766 -1.114329 9 1 0 -1.746589 1.840977 0.519722 10 1 0 -0.537438 0.890052 1.435946 11 6 0 1.620904 0.261090 -0.214370 12 6 0 0.797257 1.328981 -0.329253 13 1 0 1.837697 -0.383047 -1.057548 14 1 0 2.349850 0.176125 0.578515 15 1 0 0.771597 2.132642 0.382676 16 1 0 0.172924 1.417075 -1.213828 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3900763 3.9300357 2.5258815 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.8601660327 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\TS_pf6_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.968445 -0.000060 -0.007302 0.249119 Ang= -28.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.117798615452 A.U. after 15 cycles NFock= 14 Conv=0.23D-08 -V/T= 1.0056 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 -0.002808003 0.008430424 0.022722608 2 1 -0.001530010 0.002040225 -0.002902985 3 1 -0.001903748 -0.000510948 0.001838155 4 6 0.005147509 -0.004466665 0.001223154 5 1 0.000591000 -0.000798517 0.001094689 6 6 0.000300466 0.010666658 0.010964838 7 6 0.007199817 -0.010704416 0.015550008 8 1 -0.000961369 0.000110041 0.002036145 9 1 0.001324951 -0.002685957 -0.000996703 10 1 -0.000763212 0.001403213 0.007829210 11 6 -0.004915421 -0.002289522 -0.026072684 12 6 -0.000352798 0.005997721 -0.015137095 13 1 0.000586940 0.001342983 -0.000144495 14 1 -0.001820513 -0.000607541 0.000569136 15 1 -0.000169448 -0.003012609 -0.005551334 16 1 0.000073839 -0.004915092 -0.013022649 ------------------------------------------------------------------- Cartesian Forces: Max 0.026072684 RMS 0.007364158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023021390 RMS 0.003861308 Search for a local minimum. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.90D-02 DEPred=-1.65D-02 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 8.51D-01 DXNew= 8.4853D-01 2.5525D+00 Trust test= 1.15D+00 RLast= 8.51D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01018 0.02092 0.02446 0.02707 0.03039 Eigenvalues --- 0.03414 0.03565 0.04180 0.04764 0.05048 Eigenvalues --- 0.05528 0.05974 0.06332 0.07042 0.07744 Eigenvalues --- 0.08534 0.08859 0.09427 0.09859 0.11192 Eigenvalues --- 0.12996 0.15325 0.15430 0.15938 0.16304 Eigenvalues --- 0.19102 0.29566 0.31738 0.32636 0.33834 Eigenvalues --- 0.33875 0.33875 0.33875 0.33875 0.33902 Eigenvalues --- 0.34102 0.51009 0.52314 0.56924 0.72034 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.98874849D-03 EMin= 1.01820974D-02 Quartic linear search produced a step of 0.28624. Iteration 1 RMS(Cart)= 0.04090736 RMS(Int)= 0.00580210 Iteration 2 RMS(Cart)= 0.00579244 RMS(Int)= 0.00124670 Iteration 3 RMS(Cart)= 0.00001760 RMS(Int)= 0.00124661 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00124661 Iteration 1 RMS(Cart)= 0.00009376 RMS(Int)= 0.00002815 Iteration 2 RMS(Cart)= 0.00001153 RMS(Int)= 0.00003003 Iteration 3 RMS(Cart)= 0.00000379 RMS(Int)= 0.00003135 Iteration 4 RMS(Cart)= 0.00000190 RMS(Int)= 0.00003208 Iteration 5 RMS(Cart)= 0.00000096 RMS(Int)= 0.00003247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03694 0.00263 -0.00631 0.01184 0.00553 2.04247 R2 2.05008 0.00171 -0.00480 0.00780 0.00301 2.05309 R3 2.56512 0.00549 -0.00512 0.01489 0.00968 2.57480 R4 4.02022 0.02302 0.00000 0.00000 0.00000 4.02022 R5 2.05530 -0.00035 -0.00645 0.00018 -0.00627 2.04903 R6 2.73341 -0.00128 0.01362 -0.01257 0.00159 2.73501 R7 2.55355 0.00547 -0.00025 0.00905 0.00910 2.56265 R8 2.06250 -0.00088 -0.00567 -0.00213 -0.00780 2.05470 R9 4.44948 0.01473 0.14415 0.11693 0.25996 4.70943 R10 2.03848 0.00305 -0.00624 0.01332 0.00709 2.04557 R11 2.04612 0.00156 -0.00591 0.00325 -0.00236 2.04376 R12 4.15740 0.01507 0.00000 0.00000 0.00000 4.15740 R13 3.94902 0.00859 0.03130 0.08850 0.11958 4.06860 R14 2.55776 0.00772 0.00171 0.01642 0.01765 2.57541 R15 2.04655 0.00145 -0.00559 0.00705 0.00146 2.04801 R16 2.04165 0.00184 -0.00596 0.00868 0.00272 2.04437 R17 2.02948 0.00286 -0.00899 0.01058 0.00129 2.03076 R18 2.05279 0.00138 -0.00718 -0.00082 -0.00777 2.04502 A1 1.97273 -0.00055 -0.00446 -0.00082 -0.00650 1.96622 A2 2.12273 0.00177 -0.00432 0.00315 -0.00196 2.12077 A3 1.83601 -0.00138 -0.00259 -0.02774 -0.03126 1.80475 A4 2.13910 -0.00099 -0.00380 0.00482 -0.00443 2.13467 A5 1.44613 0.00124 0.01347 0.00430 0.01909 1.46522 A6 1.71313 -0.00080 0.04304 0.00195 0.04506 1.75819 A7 2.11983 -0.00021 0.02340 -0.01238 0.01104 2.13088 A8 2.08589 0.00282 -0.01081 0.02968 0.01583 2.10172 A9 2.06490 -0.00260 -0.01573 -0.01769 -0.03242 2.03248 A10 2.11436 0.00329 -0.00708 0.01524 0.00565 2.12000 A11 2.04822 -0.00127 0.00816 -0.01217 -0.00401 2.04421 A12 1.70884 0.00104 -0.00382 0.00213 -0.00170 1.70714 A13 2.11279 -0.00192 -0.00304 -0.00540 -0.00775 2.10503 A14 1.22350 -0.00090 -0.02920 -0.03325 -0.06298 1.16052 A15 1.67425 0.00089 0.01072 0.01744 0.02814 1.70239 A16 2.11221 0.00174 -0.00606 0.01118 0.00458 2.11679 A17 2.20908 -0.00249 0.01078 -0.02333 -0.01580 2.19327 A18 1.95232 0.00082 -0.00721 0.00514 -0.00270 1.94962 A19 1.51119 0.00117 -0.00140 -0.01160 -0.01139 1.49980 A20 1.87633 -0.00329 0.01504 0.00005 0.01451 1.89084 A21 1.50329 0.00186 0.03178 -0.01153 0.02140 1.52469 A22 1.61594 0.00037 0.00934 -0.01321 -0.00403 1.61191 A23 2.12351 -0.00109 -0.00676 0.00027 -0.01049 2.11302 A24 2.13520 0.00141 -0.00205 0.00044 -0.00221 2.13299 A25 1.97093 0.00012 -0.00460 0.00803 0.00115 1.97208 A26 2.15159 0.00123 0.00108 -0.00832 -0.00614 2.14545 A27 2.07470 0.00010 -0.01393 0.01641 -0.00008 2.07462 A28 2.05487 -0.00131 0.01237 -0.01264 -0.00239 2.05249 A29 1.47477 0.00215 -0.01001 -0.01506 -0.02604 1.44873 A30 1.59205 0.00049 -0.01447 -0.03876 -0.05353 1.53851 D1 -0.12118 0.00161 -0.02317 0.04130 0.01714 -0.10404 D2 -3.09024 0.00176 0.00921 0.04559 0.05519 -3.03505 D3 -2.90969 0.00092 0.04637 0.01631 0.06096 -2.84873 D4 0.40443 0.00107 0.07875 0.02060 0.09901 0.50344 D5 1.86027 0.00006 0.00235 0.00944 0.01039 1.87066 D6 -1.10880 0.00021 0.03473 0.01373 0.04844 -1.06036 D7 3.05483 -0.00104 -0.00414 -0.01990 -0.02435 3.03048 D8 0.92492 -0.00013 -0.00587 -0.01639 -0.02259 0.90234 D9 -1.04409 -0.00027 0.00063 -0.02492 -0.02440 -1.06849 D10 -1.27370 -0.00128 -0.00544 -0.01900 -0.02602 -1.29972 D11 2.87958 -0.00036 -0.00717 -0.01549 -0.02426 2.85532 D12 0.91057 -0.00051 -0.00067 -0.02403 -0.02607 0.88450 D13 0.85569 -0.00213 -0.01533 -0.01384 -0.02962 0.82607 D14 -1.27421 -0.00121 -0.01705 -0.01033 -0.02786 -1.30207 D15 3.03996 -0.00135 -0.01056 -0.01887 -0.02967 3.01029 D16 -0.03105 0.00026 -0.00552 0.01202 0.00712 -0.02393 D17 2.97782 0.00093 -0.03001 -0.00815 -0.03778 2.94004 D18 1.21661 -0.00037 -0.04212 -0.02647 -0.06825 1.14835 D19 -3.00553 0.00019 0.02451 0.01585 0.03912 -2.96641 D20 0.00334 0.00085 0.00002 -0.00432 -0.00579 -0.00245 D21 -1.75787 -0.00044 -0.01209 -0.02264 -0.03626 -1.79413 D22 3.06703 -0.00038 -0.01353 -0.02915 -0.04271 3.02433 D23 -0.23526 0.00027 -0.04570 -0.08694 -0.13284 -0.36810 D24 0.06307 -0.00114 0.01158 -0.00780 0.00341 0.06649 D25 3.04397 -0.00050 -0.02059 -0.06559 -0.08672 2.95725 D26 1.54400 0.00019 0.00719 -0.00512 0.00208 1.54608 D27 -1.75829 0.00083 -0.02498 -0.06291 -0.08805 -1.84634 D28 -1.16192 0.00035 -0.02229 0.03029 0.00765 -1.15427 D29 0.93828 0.00355 -0.02830 0.04748 0.01915 0.95743 D30 3.04887 0.00127 -0.03225 0.03863 0.00588 3.05476 D31 1.90159 -0.00092 0.05256 0.03401 0.08608 1.98766 D32 -1.38829 -0.00022 0.02286 -0.01855 0.00402 -1.38427 D33 -1.04187 -0.00096 0.00433 0.03647 0.04330 -0.99857 D34 1.76774 -0.00098 0.00912 0.02641 0.03475 1.80249 D35 -1.44390 -0.00080 -0.00246 -0.05239 -0.05524 -1.49914 D36 -2.83296 -0.00125 0.05562 0.01228 0.06655 -2.76641 D37 0.23859 -0.00107 0.04404 -0.06652 -0.02345 0.21515 D38 -0.06162 0.00028 -0.01260 0.04310 0.03031 -0.03131 D39 3.00993 0.00046 -0.02418 -0.03570 -0.05968 2.95025 D40 -1.47678 -0.00293 0.01649 -0.05763 -0.04075 -1.51753 D41 1.73411 -0.00315 0.02836 0.01924 0.04808 1.78219 D42 1.41449 0.00188 0.00514 0.01838 0.02180 1.43629 D43 -1.79326 0.00215 -0.00595 -0.05595 -0.06356 -1.85682 Item Value Threshold Converged? Maximum Force 0.009055 0.000450 NO RMS Force 0.002005 0.000300 NO Maximum Displacement 0.147852 0.001800 NO RMS Displacement 0.044236 0.001200 NO Predicted change in Energy=-2.825795D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.527964 1.866485 0.291905 2 1 0 -3.102823 2.778196 0.211229 3 1 0 -3.150051 0.993958 0.470997 4 6 0 -1.198703 1.886803 0.590451 5 1 0 -0.639464 2.812649 0.666430 6 6 0 -0.422856 0.665317 0.563628 7 6 0 -0.993535 -0.529494 0.270795 8 1 0 0.658579 0.763616 0.618894 9 1 0 -0.394988 -1.422731 0.145871 10 1 0 -2.046777 -0.761745 0.350837 11 6 0 -2.474262 1.138853 -1.706479 12 6 0 -1.647606 0.056078 -1.746459 13 1 0 -2.123996 2.121090 -2.001537 14 1 0 -3.551125 1.044078 -1.748242 15 1 0 -2.010408 -0.954380 -1.793228 16 1 0 -0.585653 0.214248 -1.881922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080827 0.000000 3 H 1.086449 1.803668 0.000000 4 C 1.362526 2.136367 2.149233 0.000000 5 H 2.145211 2.505301 3.106265 1.084303 0.000000 6 C 2.438876 3.430840 2.748486 1.447303 2.160676 7 C 2.845283 3.923450 2.647932 2.445969 3.384053 8 H 3.387817 4.286359 3.818455 2.170681 2.426048 9 H 3.922991 4.998443 3.679193 3.434621 4.274247 10 H 2.672566 3.696742 2.077051 2.791316 3.854402 11 C 2.127410 2.600027 2.284532 2.731733 3.434935 12 C 2.864879 3.655150 2.837969 3.002368 3.799614 13 H 2.342624 2.507234 2.904589 2.762147 3.130518 14 H 2.425986 2.654744 2.255746 3.422508 4.175674 15 H 3.545832 4.375311 3.197111 3.796460 4.703181 16 H 3.350819 4.158276 3.566555 3.047277 3.639874 6 7 8 9 10 6 C 0.000000 7 C 1.356097 0.000000 8 H 1.087299 2.126685 0.000000 9 H 2.129611 1.082468 2.472624 0.000000 10 H 2.172303 1.081510 3.117295 1.790899 0.000000 11 C 3.096108 2.980863 3.919548 3.783687 2.833296 12 C 2.684713 2.200003 3.378460 2.708660 2.286225 13 H 3.404882 3.669745 4.056121 4.489932 3.721607 14 H 3.908231 3.618550 4.837727 4.431028 3.151221 15 H 3.270858 2.339818 3.986645 2.566912 2.153009 16 H 2.492124 2.313809 2.846753 2.613044 2.841243 11 12 13 14 15 11 C 0.000000 12 C 1.362850 0.000000 13 H 1.083759 2.134546 0.000000 14 H 1.081833 2.144653 1.805771 0.000000 15 H 2.145766 1.074634 3.084608 2.523821 0.000000 16 H 2.110099 1.082179 2.452927 3.082291 1.844854 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.257488 -1.429906 0.513793 2 1 0 0.799837 -2.362885 0.453839 3 1 0 0.403336 -0.921278 1.462686 4 6 0 -0.809838 -1.173490 -0.293389 5 1 0 -1.103694 -1.846645 -1.091024 6 6 0 -1.437104 0.130802 -0.286624 7 6 0 -1.004923 1.119905 0.534287 8 1 0 -2.151812 0.341276 -1.078528 9 1 0 -1.403025 2.123957 0.462653 10 1 0 -0.428460 0.981796 1.438876 11 6 0 1.655344 0.000595 -0.211146 12 6 0 1.023670 1.203920 -0.312924 13 1 0 1.784223 -0.638390 -1.076953 14 1 0 2.357302 -0.216880 0.582782 15 1 0 1.159968 1.997235 0.399055 16 1 0 0.474505 1.430855 -1.217374 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3698577 3.8476252 2.4517536 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1584700903 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\TS_pf6_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996687 -0.001283 -0.002145 0.081289 Ang= -9.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.113996673604 A.U. after 14 cycles NFock= 13 Conv=0.58D-08 -V/T= 1.0054 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 -0.000471924 0.006542513 0.021923836 2 1 -0.000174552 0.001007789 -0.002116966 3 1 -0.000136061 -0.000387354 -0.000218682 4 6 0.004508797 -0.010025214 -0.003198685 5 1 -0.000495414 0.002281793 0.000955170 6 6 -0.006267905 0.008776769 0.003661698 7 6 0.006184197 -0.007704082 0.015829284 8 1 0.001092147 0.000451364 0.002069619 9 1 0.000657074 -0.000258775 -0.001213578 10 1 -0.001175631 0.001777322 0.004377912 11 6 0.000220775 -0.007006582 -0.021852936 12 6 -0.005141557 0.010839910 -0.012291312 13 1 0.000593659 0.001108360 0.001757935 14 1 -0.000614016 -0.000760317 0.001298763 15 1 -0.000002783 -0.002301570 -0.002606798 16 1 0.001223193 -0.004341928 -0.008375258 ------------------------------------------------------------------- Cartesian Forces: Max 0.021923836 RMS 0.006626510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017105675 RMS 0.002730588 Search for a local minimum. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.80D-03 DEPred=-2.83D-03 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 4.45D-01 DXNew= 1.4270D+00 1.3362D+00 Trust test= 1.35D+00 RLast= 4.45D-01 DXMaxT set to 1.34D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00993 0.01444 0.02319 0.02723 0.02851 Eigenvalues --- 0.03385 0.03501 0.04190 0.04706 0.05103 Eigenvalues --- 0.05589 0.06081 0.06358 0.07062 0.07823 Eigenvalues --- 0.08345 0.08877 0.09588 0.10054 0.11185 Eigenvalues --- 0.13024 0.15351 0.15384 0.15786 0.16332 Eigenvalues --- 0.19231 0.29686 0.31702 0.32731 0.33720 Eigenvalues --- 0.33872 0.33875 0.33875 0.33875 0.33885 Eigenvalues --- 0.34505 0.50771 0.51575 0.57105 0.75095 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.67776228D-03 EMin= 9.92580566D-03 Quartic linear search produced a step of 0.65871. Iteration 1 RMS(Cart)= 0.03196331 RMS(Int)= 0.00507004 Iteration 2 RMS(Cart)= 0.00502378 RMS(Int)= 0.00089609 Iteration 3 RMS(Cart)= 0.00001446 RMS(Int)= 0.00089601 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00089601 Iteration 1 RMS(Cart)= 0.00015669 RMS(Int)= 0.00014931 Iteration 2 RMS(Cart)= 0.00007734 RMS(Int)= 0.00016693 Iteration 3 RMS(Cart)= 0.00003836 RMS(Int)= 0.00018648 Iteration 4 RMS(Cart)= 0.00001904 RMS(Int)= 0.00019805 Iteration 5 RMS(Cart)= 0.00000946 RMS(Int)= 0.00020418 Iteration 6 RMS(Cart)= 0.00000469 RMS(Int)= 0.00020730 Iteration 7 RMS(Cart)= 0.00000233 RMS(Int)= 0.00020887 Iteration 8 RMS(Cart)= 0.00000116 RMS(Int)= 0.00020965 Iteration 9 RMS(Cart)= 0.00000057 RMS(Int)= 0.00021004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04247 0.00110 0.00364 0.00168 0.00532 2.04779 R2 2.05309 0.00035 0.00198 -0.00047 0.00151 2.05460 R3 2.57480 -0.00049 0.00638 -0.00495 0.00123 2.57603 R4 4.02022 0.01711 0.00000 0.00000 0.00000 4.02022 R5 2.04903 0.00176 -0.00413 0.00958 0.00545 2.05448 R6 2.73501 -0.00641 0.00105 -0.01745 -0.01673 2.71827 R7 2.56265 0.00136 0.00600 0.00240 0.00805 2.57070 R8 2.05470 0.00123 -0.00514 0.00788 0.00274 2.05744 R9 4.70943 0.00923 0.17124 0.08278 0.25486 4.96430 R10 2.04557 0.00072 0.00467 -0.00060 0.00407 2.04963 R11 2.04376 0.00108 -0.00156 0.00282 0.00112 2.04487 R12 4.15740 0.01068 0.00000 0.00000 -0.00001 4.15739 R13 4.06860 0.00651 0.07877 0.05283 0.13393 4.20253 R14 2.57541 -0.00146 0.01163 -0.00316 0.00882 2.58424 R15 2.04801 0.00072 0.00096 0.00162 0.00258 2.05059 R16 2.04437 0.00063 0.00179 0.00054 0.00234 2.04671 R17 2.03076 0.00202 0.00085 0.00593 0.00709 2.03785 R18 2.04502 0.00114 -0.00512 0.00224 -0.00191 2.04312 A1 1.96622 0.00008 -0.00428 0.00697 0.00278 1.96901 A2 2.12077 0.00097 -0.00129 -0.00148 -0.00236 2.11840 A3 1.80475 -0.00104 -0.02059 -0.01559 -0.03598 1.76877 A4 2.13467 -0.00053 -0.00292 0.00436 0.00040 2.13507 A5 1.46522 0.00040 0.01257 -0.00327 0.00909 1.47430 A6 1.75819 -0.00085 0.02968 -0.00617 0.02351 1.78169 A7 2.13088 -0.00197 0.00727 -0.01417 -0.00647 2.12440 A8 2.10172 0.00139 0.01043 -0.00287 0.00632 2.10804 A9 2.03248 0.00078 -0.02136 0.02124 0.00035 2.03283 A10 2.12000 0.00169 0.00372 -0.01204 -0.00991 2.11009 A11 2.04421 -0.00059 -0.00264 0.00486 0.00221 2.04642 A12 1.70714 0.00121 -0.00112 0.00854 0.00627 1.71342 A13 2.10503 -0.00082 -0.00511 0.00923 0.00492 2.10995 A14 1.16052 0.00037 -0.04148 -0.00903 -0.05085 1.10967 A15 1.70239 0.00012 0.01853 0.01051 0.02984 1.73223 A16 2.11679 0.00061 0.00302 0.00574 0.00854 2.12533 A17 2.19327 -0.00140 -0.01041 -0.01646 -0.02923 2.16404 A18 1.94962 0.00106 -0.00178 0.01141 0.00920 1.95882 A19 1.49980 0.00055 -0.00751 -0.01574 -0.02331 1.47649 A20 1.89084 -0.00274 0.00956 0.00584 0.01544 1.90628 A21 1.52469 0.00052 0.01410 -0.01376 0.00060 1.52529 A22 1.61191 -0.00003 -0.00266 -0.01870 -0.02161 1.59030 A23 2.11302 0.00008 -0.00691 0.01159 0.00426 2.11728 A24 2.13299 0.00059 -0.00146 -0.00927 -0.01059 2.12240 A25 1.97208 0.00028 0.00076 0.00805 0.00869 1.98077 A26 2.14545 0.00009 -0.00404 -0.00991 -0.01420 2.13125 A27 2.07462 0.00117 -0.00005 0.02234 0.02168 2.09630 A28 2.05249 -0.00112 -0.00157 -0.01525 -0.02063 2.03186 A29 1.44873 0.00154 -0.01716 -0.01257 -0.02947 1.41925 A30 1.53851 -0.00027 -0.03526 -0.03208 -0.06673 1.47178 D1 -0.10404 0.00181 0.01129 0.03737 0.04846 -0.05557 D2 -3.03505 0.00056 0.03635 0.01072 0.04732 -2.98774 D3 -2.84873 0.00017 0.04015 0.00537 0.04531 -2.80342 D4 0.50344 -0.00109 0.06522 -0.02128 0.04417 0.54760 D5 1.87066 0.00032 0.00685 0.01238 0.01942 1.89008 D6 -1.06036 -0.00094 0.03191 -0.01427 0.01827 -1.04209 D7 3.03048 -0.00041 -0.01604 0.00287 -0.01316 3.01732 D8 0.90234 -0.00027 -0.01488 -0.00538 -0.02039 0.88195 D9 -1.06849 -0.00056 -0.01607 -0.01371 -0.02990 -1.09839 D10 -1.29972 -0.00022 -0.01714 0.00962 -0.00779 -1.30751 D11 2.85532 -0.00008 -0.01598 0.00137 -0.01503 2.84030 D12 0.88450 -0.00037 -0.01717 -0.00696 -0.02454 0.85996 D13 0.82607 -0.00069 -0.01951 0.01359 -0.00565 0.82042 D14 -1.30207 -0.00054 -0.01835 0.00534 -0.01289 -1.31496 D15 3.01029 -0.00084 -0.01955 -0.00299 -0.02239 2.98789 D16 -0.02393 0.00014 0.00469 0.01026 0.01549 -0.00844 D17 2.94004 0.00178 -0.02489 0.02421 -0.00066 2.93937 D18 1.14835 0.00112 -0.04496 0.00611 -0.03930 1.10906 D19 -2.96641 -0.00072 0.02577 -0.01097 0.01525 -2.95116 D20 -0.00245 0.00092 -0.00381 0.00298 -0.00090 -0.00335 D21 -1.79413 0.00026 -0.02388 -0.01512 -0.03953 -1.83366 D22 3.02433 0.00032 -0.02813 -0.01720 -0.04626 2.97807 D23 -0.36810 0.00193 -0.08750 -0.01185 -0.09862 -0.46671 D24 0.06649 -0.00141 0.00225 -0.03109 -0.02917 0.03732 D25 2.95725 0.00020 -0.05713 -0.02575 -0.08153 2.87572 D26 1.54608 -0.00062 0.00137 -0.02809 -0.02619 1.51989 D27 -1.84634 0.00099 -0.05800 -0.02274 -0.07855 -1.92489 D28 -1.15427 0.00106 0.00504 0.02261 0.02697 -1.12730 D29 0.95743 0.00236 0.01261 0.00671 0.01888 0.97631 D30 3.05476 0.00137 0.00388 0.01324 0.01587 3.07062 D31 1.98766 -0.00126 0.05670 0.02146 0.07547 2.06314 D32 -1.38427 0.00020 0.00265 0.02610 0.02805 -1.35622 D33 -0.99857 -0.00082 0.02852 -0.00498 0.02698 -0.97159 D34 1.80249 -0.00141 0.02289 -0.01115 0.01097 1.81346 D35 -1.49914 -0.00049 -0.03639 -0.03344 -0.06996 -1.56910 D36 -2.76641 -0.00253 0.04383 -0.01951 0.02382 -2.74259 D37 0.21515 -0.00161 -0.01544 -0.04180 -0.05711 0.15803 D38 -0.03131 0.00037 0.01997 0.01336 0.03286 0.00156 D39 2.95025 0.00129 -0.03931 -0.00893 -0.04807 2.90218 D40 -1.51753 -0.00066 -0.02684 0.01851 -0.00748 -1.52501 D41 1.78219 -0.00176 0.03167 0.03729 0.06699 1.84918 D42 1.43629 0.00091 0.01436 -0.00562 0.00984 1.44613 D43 -1.85682 0.00188 -0.04187 -0.02646 -0.06631 -1.92313 Item Value Threshold Converged? Maximum Force 0.007373 0.000450 NO RMS Force 0.001296 0.000300 NO Maximum Displacement 0.167057 0.001800 NO RMS Displacement 0.035823 0.001200 NO Predicted change in Energy=-1.426462D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.522164 1.867545 0.289218 2 1 0 -3.084851 2.785167 0.164176 3 1 0 -3.157516 1.005959 0.479230 4 6 0 -1.199823 1.885330 0.619897 5 1 0 -0.648265 2.816797 0.720523 6 6 0 -0.419503 0.677105 0.599156 7 6 0 -0.983629 -0.513089 0.258902 8 1 0 0.661203 0.780125 0.681873 9 1 0 -0.384959 -1.402171 0.092988 10 1 0 -2.032807 -0.744233 0.388286 11 6 0 -2.472327 1.132041 -1.706384 12 6 0 -1.653030 0.038575 -1.762869 13 1 0 -2.123159 2.114454 -2.007125 14 1 0 -3.550906 1.034431 -1.719857 15 1 0 -2.040890 -0.965755 -1.824522 16 1 0 -0.599006 0.160740 -1.970325 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083643 0.000000 3 H 1.087248 1.808347 0.000000 4 C 1.363176 2.137924 2.150730 0.000000 5 H 2.144435 2.499495 3.103820 1.087186 0.000000 6 C 2.436060 3.425961 2.760297 1.438449 2.155305 7 C 2.834682 3.911853 2.661171 2.435050 3.378417 8 H 3.386810 4.280318 3.830754 2.165349 2.421617 9 H 3.911162 4.982799 3.692606 3.427725 4.273502 10 H 2.659073 3.689673 2.082406 2.768051 3.835137 11 C 2.127410 2.570409 2.293967 2.756500 3.472101 12 C 2.882982 3.647929 2.868156 3.048520 3.859444 13 H 2.343791 2.467641 2.912150 2.793974 3.179412 14 H 2.405986 2.613783 2.234177 3.424334 4.190180 15 H 3.567507 4.371978 3.231374 3.848540 4.767008 16 H 3.423047 4.197992 3.641523 3.169297 3.781234 6 7 8 9 10 6 C 0.000000 7 C 1.360358 0.000000 8 H 1.088752 2.134661 0.000000 9 H 2.140278 1.084620 2.490714 0.000000 10 H 2.160421 1.082101 3.109268 1.798746 0.000000 11 C 3.120348 2.963954 3.955581 3.743939 2.846265 12 C 2.740160 2.199998 3.447076 2.669824 2.320450 13 H 3.429449 3.652039 4.094364 4.449547 3.730717 14 H 3.912951 3.591826 4.855392 4.387101 3.148418 15 H 3.346954 2.379782 4.078164 2.570877 2.223883 16 H 2.626992 2.360389 3.000986 2.597261 2.904790 11 12 13 14 15 11 C 0.000000 12 C 1.367519 0.000000 13 H 1.085126 2.142419 0.000000 14 H 1.083070 2.143715 1.813128 0.000000 15 H 2.144958 1.078386 3.086714 2.508356 0.000000 16 H 2.126600 1.081170 2.478185 3.088654 1.835560 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004643 -1.453717 0.497017 2 1 0 0.403770 -2.456088 0.395865 3 1 0 0.235609 -1.003056 1.459132 4 6 0 -1.022970 -1.016722 -0.284838 5 1 0 -1.446272 -1.636435 -1.071442 6 6 0 -1.419026 0.366092 -0.274897 7 6 0 -0.784967 1.268663 0.521286 8 1 0 -2.107496 0.693082 -1.052372 9 1 0 -0.966857 2.334342 0.433853 10 1 0 -0.284943 1.013197 1.446303 11 6 0 1.632688 -0.281637 -0.211201 12 6 0 1.240523 1.025279 -0.302209 13 1 0 1.652825 -0.926428 -1.083748 14 1 0 2.263014 -0.630071 0.597702 15 1 0 1.540274 1.765504 0.422452 16 1 0 0.804729 1.398206 -1.218691 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3957463 3.7900688 2.4202247 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.8527859000 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\TS_pf6_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996154 -0.002597 -0.000629 0.087578 Ang= -10.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112107061956 A.U. after 14 cycles NFock= 13 Conv=0.49D-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 -0.003696471 0.006872536 0.018124550 2 1 0.000288868 -0.000053293 -0.000373773 3 1 0.000545290 -0.000164104 -0.000748060 4 6 0.004788522 -0.005574785 -0.002357622 5 1 -0.000876322 0.001583239 0.000283281 6 6 -0.004280229 0.004160420 -0.000660014 7 6 0.006074021 -0.007126812 0.013871909 8 1 0.000325908 -0.000089354 0.001134992 9 1 0.000002902 0.001289858 -0.000179569 10 1 -0.001135988 0.001051243 0.001265610 11 6 0.002912991 -0.007977404 -0.017891972 12 6 -0.006670112 0.010086649 -0.010325845 13 1 0.000518690 -0.000212021 0.001684747 14 1 -0.000012263 -0.000285119 0.000680259 15 1 0.000575706 -0.001063066 -0.000338283 16 1 0.000638488 -0.002497987 -0.004170211 ------------------------------------------------------------------- Cartesian Forces: Max 0.018124550 RMS 0.005498322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014798912 RMS 0.002155849 Search for a local minimum. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -1.89D-03 DEPred=-1.43D-03 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 4.12D-01 DXNew= 2.2473D+00 1.2370D+00 Trust test= 1.32D+00 RLast= 4.12D-01 DXMaxT set to 1.34D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00946 0.01166 0.02349 0.02723 0.02862 Eigenvalues --- 0.03405 0.03459 0.04158 0.04607 0.05120 Eigenvalues --- 0.05582 0.05777 0.06376 0.06973 0.07743 Eigenvalues --- 0.08279 0.08966 0.09682 0.10060 0.11101 Eigenvalues --- 0.12982 0.15009 0.15474 0.15689 0.16298 Eigenvalues --- 0.19312 0.29805 0.31577 0.32800 0.33783 Eigenvalues --- 0.33871 0.33875 0.33875 0.33879 0.33991 Eigenvalues --- 0.34460 0.51045 0.51300 0.56969 0.74742 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.84011492D-04 EMin= 9.45538787D-03 Quartic linear search produced a step of 0.39976. Iteration 1 RMS(Cart)= 0.01696151 RMS(Int)= 0.00053401 Iteration 2 RMS(Cart)= 0.00031644 RMS(Int)= 0.00042396 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00042396 Iteration 1 RMS(Cart)= 0.00008992 RMS(Int)= 0.00008644 Iteration 2 RMS(Cart)= 0.00004471 RMS(Int)= 0.00009664 Iteration 3 RMS(Cart)= 0.00002210 RMS(Int)= 0.00010786 Iteration 4 RMS(Cart)= 0.00001090 RMS(Int)= 0.00011446 Iteration 5 RMS(Cart)= 0.00000538 RMS(Int)= 0.00011792 Iteration 6 RMS(Cart)= 0.00000265 RMS(Int)= 0.00011967 Iteration 7 RMS(Cart)= 0.00000131 RMS(Int)= 0.00012054 Iteration 8 RMS(Cart)= 0.00000064 RMS(Int)= 0.00012098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04779 -0.00015 0.00213 -0.00121 0.00092 2.04871 R2 2.05460 -0.00032 0.00060 -0.00123 -0.00063 2.05397 R3 2.57603 0.00074 0.00049 0.00323 0.00354 2.57957 R4 4.02022 0.01480 0.00000 0.00000 0.00000 4.02022 R5 2.05448 0.00094 0.00218 0.00255 0.00473 2.05922 R6 2.71827 -0.00312 -0.00669 -0.00492 -0.01181 2.70646 R7 2.57070 0.00017 0.00322 0.00159 0.00470 2.57540 R8 2.05744 0.00040 0.00110 0.00083 0.00193 2.05937 R9 4.96430 0.00473 0.10189 0.00353 0.10598 5.07028 R10 2.04963 -0.00103 0.00163 -0.00436 -0.00274 2.04690 R11 2.04487 0.00101 0.00045 0.00308 0.00349 2.04836 R12 4.15739 0.00813 0.00000 0.00000 0.00000 4.15739 R13 4.20253 0.00400 0.05354 0.00607 0.06095 4.26348 R14 2.58424 -0.00421 0.00353 -0.00649 -0.00275 2.58149 R15 2.05059 -0.00049 0.00103 -0.00230 -0.00127 2.04932 R16 2.04671 0.00003 0.00093 -0.00004 0.00090 2.04760 R17 2.03785 0.00101 0.00283 0.00227 0.00517 2.04302 R18 2.04312 0.00042 -0.00076 0.00130 0.00105 2.04417 A1 1.96901 0.00012 0.00111 0.00337 0.00446 1.97347 A2 2.11840 0.00057 -0.00095 0.00160 0.00060 2.11900 A3 1.76877 0.00076 -0.01438 0.00404 -0.01031 1.75846 A4 2.13507 -0.00025 0.00016 0.00184 0.00188 2.13696 A5 1.47430 0.00026 0.00363 -0.00312 0.00052 1.47482 A6 1.78169 -0.00211 0.00940 -0.01778 -0.00845 1.77324 A7 2.12440 -0.00177 -0.00259 -0.01129 -0.01384 2.11056 A8 2.10804 0.00085 0.00252 0.00289 0.00519 2.11322 A9 2.03283 0.00108 0.00014 0.01071 0.01094 2.04377 A10 2.11009 0.00170 -0.00396 0.00484 0.00067 2.11076 A11 2.04642 -0.00038 0.00088 0.00106 0.00176 2.04818 A12 1.71342 0.00093 0.00251 0.00701 0.00894 1.72235 A13 2.10995 -0.00105 0.00197 -0.00290 -0.00069 2.10926 A14 1.10967 0.00088 -0.02033 0.00374 -0.01682 1.09285 A15 1.73223 -0.00033 0.01193 0.00393 0.01632 1.74856 A16 2.12533 -0.00034 0.00341 -0.00138 0.00207 2.12740 A17 2.16404 -0.00016 -0.01169 -0.00704 -0.01915 2.14489 A18 1.95882 0.00088 0.00368 0.00896 0.01256 1.97139 A19 1.47649 0.00038 -0.00932 -0.00342 -0.01283 1.46366 A20 1.90628 -0.00114 0.00617 0.00191 0.00847 1.91475 A21 1.52529 0.00017 0.00024 -0.00631 -0.00617 1.51912 A22 1.59030 -0.00042 -0.00864 -0.00946 -0.01834 1.57196 A23 2.11728 -0.00002 0.00170 0.00155 0.00321 2.12049 A24 2.12240 0.00032 -0.00423 -0.00135 -0.00560 2.11680 A25 1.98077 0.00027 0.00348 0.00515 0.00849 1.98926 A26 2.13125 0.00074 -0.00568 0.00183 -0.00418 2.12707 A27 2.09630 0.00060 0.00867 0.00820 0.01689 2.11318 A28 2.03186 -0.00116 -0.00825 -0.01324 -0.02297 2.00889 A29 1.41925 0.00167 -0.01178 0.00101 -0.01070 1.40856 A30 1.47178 0.00014 -0.02668 -0.01553 -0.04185 1.42993 D1 -0.05557 0.00111 0.01937 0.01229 0.03159 -0.02398 D2 -2.98774 0.00006 0.01892 -0.00231 0.01672 -2.97102 D3 -2.80342 -0.00031 0.01812 -0.00967 0.00834 -2.79508 D4 0.54760 -0.00136 0.01766 -0.02427 -0.00653 0.54107 D5 1.89008 0.00078 0.00776 0.00499 0.01269 1.90277 D6 -1.04209 -0.00028 0.00730 -0.00960 -0.00218 -1.04427 D7 3.01732 -0.00016 -0.00526 0.01264 0.00745 3.02477 D8 0.88195 -0.00001 -0.00815 0.01308 0.00498 0.88693 D9 -1.09839 -0.00029 -0.01195 0.00755 -0.00447 -1.10286 D10 -1.30751 0.00000 -0.00312 0.01543 0.01233 -1.29518 D11 2.84030 0.00015 -0.00601 0.01588 0.00987 2.85016 D12 0.85996 -0.00014 -0.00981 0.01034 0.00041 0.86037 D13 0.82042 -0.00025 -0.00226 0.01637 0.01421 0.83463 D14 -1.31496 -0.00010 -0.00515 0.01682 0.01174 -1.30321 D15 2.98789 -0.00038 -0.00895 0.01129 0.00229 2.99018 D16 -0.00844 0.00004 0.00619 -0.00046 0.00591 -0.00253 D17 2.93937 0.00145 -0.00026 0.01634 0.01609 2.95547 D18 1.10906 0.00140 -0.01571 0.00747 -0.00859 1.10046 D19 -2.95116 -0.00063 0.00610 -0.01181 -0.00556 -2.95673 D20 -0.00335 0.00077 -0.00036 0.00498 0.00461 0.00127 D21 -1.83366 0.00073 -0.01580 -0.00388 -0.02007 -1.85373 D22 2.97807 0.00044 -0.01849 0.00620 -0.01269 2.96538 D23 -0.46671 0.00221 -0.03942 0.00996 -0.02895 -0.49566 D24 0.03732 -0.00110 -0.01166 -0.01169 -0.02350 0.01381 D25 2.87572 0.00067 -0.03259 -0.00793 -0.03976 2.83596 D26 1.51989 -0.00038 -0.01047 -0.00260 -0.01283 1.50707 D27 -1.92489 0.00140 -0.03140 0.00116 -0.02908 -1.95397 D28 -1.12730 0.00049 0.01078 0.01603 0.02643 -1.10088 D29 0.97631 0.00183 0.00755 0.01754 0.02484 1.00114 D30 3.07062 0.00072 0.00634 0.01203 0.01768 3.08830 D31 2.06314 -0.00190 0.03017 -0.01353 0.01550 2.07863 D32 -1.35622 -0.00045 0.01121 -0.01139 -0.00051 -1.35673 D33 -0.97159 -0.00067 0.01079 0.00187 0.01398 -0.95762 D34 1.81346 -0.00131 0.00438 -0.01076 -0.00660 1.80686 D35 -1.56910 -0.00057 -0.02797 -0.02855 -0.05663 -1.62573 D36 -2.74259 -0.00188 0.00952 -0.01670 -0.00719 -2.74979 D37 0.15803 -0.00113 -0.02283 -0.03449 -0.05723 0.10081 D38 0.00156 -0.00011 0.01314 0.00066 0.01363 0.01519 D39 2.90218 0.00063 -0.01922 -0.01713 -0.03640 2.86578 D40 -1.52501 -0.00072 -0.00299 -0.00555 -0.00798 -1.53299 D41 1.84918 -0.00166 0.02678 0.00891 0.03422 1.88340 D42 1.44613 0.00104 0.00393 0.00296 0.00785 1.45397 D43 -1.92313 0.00198 -0.02651 -0.01202 -0.03691 -1.96004 Item Value Threshold Converged? Maximum Force 0.003866 0.000450 NO RMS Force 0.000854 0.000300 NO Maximum Displacement 0.085147 0.001800 NO RMS Displacement 0.017037 0.001200 NO Predicted change in Energy=-4.186573D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.527046 1.865924 0.292333 2 1 0 -3.086540 2.784074 0.153394 3 1 0 -3.162559 1.003561 0.476286 4 6 0 -1.202472 1.882940 0.621832 5 1 0 -0.664996 2.824352 0.732676 6 6 0 -0.420110 0.683486 0.601574 7 6 0 -0.977576 -0.510881 0.255072 8 1 0 0.660168 0.788608 0.699306 9 1 0 -0.375318 -1.393649 0.078250 10 1 0 -2.025780 -0.738605 0.411109 11 6 0 -2.461746 1.134911 -1.704472 12 6 0 -1.656091 0.033409 -1.765660 13 1 0 -2.102047 2.116615 -1.992421 14 1 0 -3.541399 1.043204 -1.707546 15 1 0 -2.060811 -0.966824 -1.833183 16 1 0 -0.607310 0.121896 -2.015383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084129 0.000000 3 H 1.086915 1.811149 0.000000 4 C 1.365049 2.140371 2.153238 0.000000 5 H 2.140028 2.490194 3.101425 1.089690 0.000000 6 C 2.435769 3.423913 2.763906 1.432198 2.158811 7 C 2.837508 3.913412 2.667700 2.432174 3.383725 8 H 3.388889 4.279921 3.835256 2.161710 2.429286 9 H 3.911596 4.980937 3.697806 3.422821 4.278285 10 H 2.654985 3.687938 2.081263 2.755855 3.827506 11 C 2.127410 2.561595 2.294361 2.749002 3.467307 12 C 2.889984 3.646245 2.870010 3.053957 3.874702 13 H 2.337429 2.453416 2.908279 2.774556 3.161038 14 H 2.388576 2.588556 2.216802 3.406133 4.171435 15 H 3.572067 4.366674 3.229538 3.858109 4.785912 16 H 3.471682 4.235252 3.676281 3.226515 3.854663 6 7 8 9 10 6 C 0.000000 7 C 1.362845 0.000000 8 H 1.089771 2.137339 0.000000 9 H 2.142514 1.083171 2.494030 0.000000 10 H 2.153322 1.083946 3.103184 1.806628 0.000000 11 C 3.112862 2.958243 3.955303 3.731608 2.859337 12 C 2.748462 2.199998 3.465752 2.660240 2.339016 13 H 3.407577 3.635849 4.079072 4.426198 3.732968 14 H 3.899215 3.583328 4.848806 4.376230 3.156048 15 H 3.368007 2.396266 4.110811 2.583920 2.256138 16 H 2.683075 2.385890 3.069290 2.594995 2.939453 11 12 13 14 15 11 C 0.000000 12 C 1.366064 0.000000 13 H 1.084455 2.142439 0.000000 14 H 1.083545 2.139497 1.817994 0.000000 15 H 2.143503 1.081122 3.087824 2.499628 0.000000 16 H 2.135837 1.081727 2.492723 3.090704 1.825150 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.053603 -1.455845 0.497992 2 1 0 0.314995 -2.469021 0.384214 3 1 0 0.198720 -1.016257 1.459491 4 6 0 -1.061755 -0.973386 -0.285731 5 1 0 -1.509460 -1.589892 -1.064772 6 6 0 -1.404230 0.417233 -0.276836 7 6 0 -0.734172 1.298768 0.517686 8 1 0 -2.090074 0.768924 -1.047247 9 1 0 -0.866427 2.369626 0.422659 10 1 0 -0.269260 1.011702 1.453842 11 6 0 1.613437 -0.344370 -0.217183 12 6 0 1.286013 0.979711 -0.292897 13 1 0 1.592848 -0.984031 -1.092656 14 1 0 2.219504 -0.728571 0.594692 15 1 0 1.627857 1.695221 0.441959 16 1 0 0.907161 1.409636 -1.210377 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3927414 3.7904118 2.4181705 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.8119573290 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\TS_pf6_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999802 -0.001220 0.000630 0.019828 Ang= -2.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111573795248 A.U. after 14 cycles NFock= 13 Conv=0.23D-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 -0.002590737 0.006113513 0.016000840 2 1 0.000344890 -0.000319608 0.000618563 3 1 0.000546716 -0.000000719 -0.000253398 4 6 0.001500458 -0.001137015 -0.000921214 5 1 -0.000409620 0.000227275 -0.000107579 6 6 -0.001744072 0.000840173 -0.000877008 7 6 0.004846975 -0.004591285 0.013241095 8 1 0.000035088 -0.000118918 0.000228350 9 1 -0.000125613 0.000919500 -0.000004825 10 1 -0.000421471 0.000325052 -0.000404815 11 6 0.002055239 -0.006443467 -0.015829191 12 6 -0.005136973 0.005507871 -0.011406553 13 1 0.000361142 -0.000226422 0.000634954 14 1 -0.000007030 0.000151756 0.000114914 15 1 0.000535448 -0.000253714 0.000759939 16 1 0.000209560 -0.000993993 -0.001794071 ------------------------------------------------------------------- Cartesian Forces: Max 0.016000840 RMS 0.004610761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015058689 RMS 0.001976351 Search for a local minimum. Step number 6 out of a maximum of 100 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 4 5 6 DE= -5.33D-04 DEPred=-4.19D-04 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 2.01D-01 DXNew= 2.2473D+00 6.0266D-01 Trust test= 1.27D+00 RLast= 2.01D-01 DXMaxT set to 1.34D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00819 0.01349 0.02352 0.02718 0.02829 Eigenvalues --- 0.03397 0.03449 0.04029 0.04251 0.05117 Eigenvalues --- 0.05460 0.05655 0.06351 0.06929 0.07819 Eigenvalues --- 0.08200 0.09066 0.09716 0.09974 0.11005 Eigenvalues --- 0.12833 0.14520 0.15451 0.15621 0.16347 Eigenvalues --- 0.19343 0.29831 0.31492 0.32935 0.33820 Eigenvalues --- 0.33874 0.33875 0.33879 0.33901 0.34101 Eigenvalues --- 0.34343 0.51103 0.51285 0.56894 0.74112 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-5.67684397D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.41611 -0.41611 Iteration 1 RMS(Cart)= 0.01166431 RMS(Int)= 0.00016423 Iteration 2 RMS(Cart)= 0.00011510 RMS(Int)= 0.00012655 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00012655 Iteration 1 RMS(Cart)= 0.00002807 RMS(Int)= 0.00002674 Iteration 2 RMS(Cart)= 0.00001388 RMS(Int)= 0.00002990 Iteration 3 RMS(Cart)= 0.00000683 RMS(Int)= 0.00003336 Iteration 4 RMS(Cart)= 0.00000336 RMS(Int)= 0.00003539 Iteration 5 RMS(Cart)= 0.00000165 RMS(Int)= 0.00003645 Iteration 6 RMS(Cart)= 0.00000081 RMS(Int)= 0.00003699 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04871 -0.00053 0.00038 -0.00173 -0.00135 2.04735 R2 2.05397 -0.00036 -0.00026 -0.00091 -0.00117 2.05280 R3 2.57957 -0.00005 0.00147 -0.00056 0.00083 2.58040 R4 4.02022 0.01506 0.00000 0.00000 0.00000 4.02022 R5 2.05922 -0.00002 0.00197 -0.00076 0.00121 2.06042 R6 2.70646 -0.00038 -0.00492 0.00016 -0.00482 2.70164 R7 2.57540 -0.00059 0.00196 -0.00032 0.00164 2.57704 R8 2.05937 0.00004 0.00080 0.00006 0.00086 2.06023 R9 5.07028 0.00360 0.04410 -0.00341 0.04084 5.11112 R10 2.04690 -0.00082 -0.00114 -0.00192 -0.00306 2.04384 R11 2.04836 0.00045 0.00145 0.00052 0.00196 2.05032 R12 4.15739 0.00728 0.00000 0.00000 0.00000 4.15739 R13 4.26348 0.00285 0.02536 -0.01227 0.01351 4.27699 R14 2.58149 -0.00200 -0.00114 -0.00009 -0.00116 2.58033 R15 2.04932 -0.00025 -0.00053 -0.00026 -0.00079 2.04853 R16 2.04760 -0.00001 0.00037 0.00015 0.00052 2.04812 R17 2.04302 0.00015 0.00215 -0.00018 0.00196 2.04499 R18 2.04417 -0.00016 0.00044 0.00044 0.00106 2.04523 A1 1.97347 0.00011 0.00186 0.00142 0.00324 1.97671 A2 2.11900 0.00018 0.00025 -0.00014 0.00005 2.11905 A3 1.75846 0.00120 -0.00429 0.00805 0.00378 1.76224 A4 2.13696 -0.00017 0.00078 -0.00130 -0.00053 2.13642 A5 1.47482 0.00043 0.00022 0.00169 0.00194 1.47676 A6 1.77324 -0.00183 -0.00352 -0.00879 -0.01241 1.76083 A7 2.11056 -0.00070 -0.00576 0.00015 -0.00563 2.10493 A8 2.11322 0.00065 0.00216 -0.00236 -0.00026 2.11296 A9 2.04377 0.00014 0.00455 0.00279 0.00735 2.05112 A10 2.11076 0.00138 0.00028 0.00032 0.00062 2.11138 A11 2.04818 -0.00036 0.00073 0.00104 0.00166 2.04983 A12 1.72235 0.00087 0.00372 0.00503 0.00853 1.73088 A13 2.10926 -0.00083 -0.00029 -0.00027 -0.00055 2.10872 A14 1.09285 0.00079 -0.00700 0.00223 -0.00481 1.08804 A15 1.74856 -0.00053 0.00679 -0.00190 0.00504 1.75359 A16 2.12740 -0.00054 0.00086 -0.00096 -0.00011 2.12729 A17 2.14489 0.00077 -0.00797 0.00093 -0.00699 2.13790 A18 1.97139 0.00020 0.00523 0.00248 0.00767 1.97906 A19 1.46366 0.00073 -0.00534 0.00278 -0.00256 1.46110 A20 1.91475 -0.00120 0.00353 0.00171 0.00531 1.92006 A21 1.51912 0.00053 -0.00257 0.00102 -0.00155 1.51756 A22 1.57196 0.00002 -0.00763 -0.00407 -0.01176 1.56020 A23 2.12049 -0.00012 0.00134 -0.00151 -0.00017 2.12031 A24 2.11680 0.00032 -0.00233 0.00168 -0.00066 2.11613 A25 1.98926 0.00006 0.00353 0.00024 0.00369 1.99295 A26 2.12707 0.00098 -0.00174 0.00438 0.00247 2.12954 A27 2.11318 -0.00015 0.00703 0.00016 0.00728 2.12046 A28 2.00889 -0.00054 -0.00956 -0.00372 -0.01361 1.99528 A29 1.40856 0.00165 -0.00445 0.00292 -0.00161 1.40695 A30 1.42993 0.00071 -0.01741 -0.00366 -0.02102 1.40891 D1 -0.02398 0.00029 0.01315 -0.00690 0.00620 -0.01778 D2 -2.97102 -0.00031 0.00696 -0.01080 -0.00376 -2.97478 D3 -2.79508 -0.00015 0.00347 -0.00713 -0.00374 -2.79882 D4 0.54107 -0.00074 -0.00272 -0.01103 -0.01370 0.52737 D5 1.90277 0.00054 0.00528 -0.00327 0.00196 1.90472 D6 -1.04427 -0.00005 -0.00091 -0.00717 -0.00801 -1.05227 D7 3.02477 -0.00011 0.00310 0.01531 0.01845 3.04322 D8 0.88693 0.00001 0.00207 0.01625 0.01836 0.90529 D9 -1.10286 -0.00004 -0.00186 0.01580 0.01392 -1.08895 D10 -1.29518 0.00004 0.00513 0.01683 0.02199 -1.27319 D11 2.85016 0.00016 0.00411 0.01777 0.02190 2.87206 D12 0.86037 0.00012 0.00017 0.01732 0.01745 0.87783 D13 0.83463 -0.00008 0.00591 0.01568 0.02163 0.85626 D14 -1.30321 0.00004 0.00489 0.01662 0.02154 -1.28167 D15 2.99018 -0.00001 0.00095 0.01617 0.01710 3.00728 D16 -0.00253 -0.00005 0.00246 -0.00164 0.00087 -0.00166 D17 2.95547 0.00100 0.00670 0.00496 0.01164 2.96711 D18 1.10046 0.00122 -0.00358 0.00392 0.00021 1.10067 D19 -2.95673 -0.00053 -0.00232 -0.00514 -0.00743 -2.96416 D20 0.00127 0.00052 0.00192 0.00146 0.00334 0.00461 D21 -1.85373 0.00074 -0.00835 0.00043 -0.00809 -1.86182 D22 2.96538 0.00051 -0.00528 0.00338 -0.00206 2.96331 D23 -0.49566 0.00222 -0.01205 0.01346 0.00152 -0.49415 D24 0.01381 -0.00064 -0.00978 -0.00359 -0.01344 0.00037 D25 2.83596 0.00107 -0.01655 0.00649 -0.00986 2.82610 D26 1.50707 -0.00034 -0.00534 -0.00447 -0.00967 1.49740 D27 -1.95397 0.00136 -0.01210 0.00561 -0.00609 -1.96007 D28 -1.10088 0.00003 0.01100 0.00708 0.01796 -1.08292 D29 1.00114 0.00104 0.01033 0.00460 0.01489 1.01603 D30 3.08830 0.00029 0.00736 0.00503 0.01219 3.10049 D31 2.07863 -0.00158 0.00645 -0.00734 -0.00120 2.07743 D32 -1.35673 -0.00015 -0.00021 0.00138 0.00107 -1.35566 D33 -0.95762 -0.00028 0.00582 -0.00034 0.00573 -0.95189 D34 1.80686 -0.00111 -0.00275 -0.01440 -0.01722 1.78964 D35 -1.62573 0.00000 -0.02357 -0.01158 -0.03519 -1.66092 D36 -2.74979 -0.00131 -0.00299 -0.01266 -0.01566 -2.76545 D37 0.10081 -0.00020 -0.02381 -0.00983 -0.03363 0.06718 D38 0.01519 -0.00045 0.00567 -0.01127 -0.00564 0.00955 D39 2.86578 0.00066 -0.01515 -0.00845 -0.02361 2.84217 D40 -1.53299 -0.00078 -0.00332 0.00415 0.00106 -1.53194 D41 1.88340 -0.00187 0.01424 0.00097 0.01478 1.89818 D42 1.45397 0.00091 0.00327 -0.00381 -0.00029 1.45369 D43 -1.96004 0.00219 -0.01536 0.00008 -0.01473 -1.97477 Item Value Threshold Converged? Maximum Force 0.001259 0.000450 NO RMS Force 0.000391 0.000300 NO Maximum Displacement 0.048750 0.001800 NO RMS Displacement 0.011688 0.001200 NO Predicted change in Energy=-1.122860D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.532806 1.861543 0.296530 2 1 0 -3.096639 2.776840 0.161964 3 1 0 -3.160689 0.993397 0.475765 4 6 0 -1.205791 1.883800 0.617619 5 1 0 -0.677722 2.831062 0.730112 6 6 0 -0.421390 0.688758 0.595779 7 6 0 -0.976868 -0.509218 0.255184 8 1 0 0.658897 0.794816 0.697394 9 1 0 -0.373136 -1.388443 0.075666 10 1 0 -2.025703 -0.733096 0.419544 11 6 0 -2.450418 1.139217 -1.702803 12 6 0 -1.657739 0.029227 -1.766320 13 1 0 -2.076739 2.118388 -1.979789 14 1 0 -3.531268 1.059112 -1.706184 15 1 0 -2.071822 -0.968482 -1.830997 16 1 0 -0.611801 0.096099 -2.036297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083413 0.000000 3 H 1.086296 1.811972 0.000000 4 C 1.365490 2.140198 2.152804 0.000000 5 H 2.137591 2.485335 3.099489 1.090328 0.000000 6 C 2.433732 3.421292 2.758798 1.429646 2.161762 7 C 2.836046 3.911559 2.659996 2.431111 3.387110 8 H 3.389036 4.280088 3.831160 2.160858 2.435963 9 H 3.908371 4.977398 3.688318 3.419737 4.280805 10 H 2.646590 3.678709 2.066914 2.749479 3.823183 11 C 2.127410 2.564521 2.296063 2.736394 3.453094 12 C 2.894559 3.652135 2.866256 3.053991 3.878516 13 H 2.335722 2.461882 2.910378 2.749566 3.131887 14 H 2.377327 2.574775 2.214169 3.389397 4.149465 15 H 3.570423 4.364583 3.218035 3.857622 4.789502 16 H 3.499877 4.265342 3.689503 3.254530 3.890679 6 7 8 9 10 6 C 0.000000 7 C 1.363711 0.000000 8 H 1.090226 2.138173 0.000000 9 H 2.141871 1.081553 2.493644 0.000000 10 H 2.150941 1.084984 3.101418 1.810721 0.000000 11 C 3.098926 2.953371 3.943018 3.723858 2.861870 12 C 2.746462 2.199997 3.467393 2.655731 2.344043 13 H 3.378990 3.620654 4.050044 4.407383 3.726979 14 H 3.886841 3.582119 4.837821 4.374849 3.161875 15 H 3.370403 2.400417 4.118108 2.587908 2.263288 16 H 2.704686 2.398034 3.094502 2.592530 2.952599 11 12 13 14 15 11 C 0.000000 12 C 1.365449 0.000000 13 H 1.084036 2.141430 0.000000 14 H 1.083819 2.138782 1.820050 0.000000 15 H 2.145266 1.082160 3.090458 2.501339 0.000000 16 H 2.140053 1.082288 2.497777 3.091869 1.818555 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.095056 -1.454233 0.503542 2 1 0 0.244531 -2.477293 0.394855 3 1 0 0.168018 -1.014431 1.461356 4 6 0 -1.082902 -0.944229 -0.289312 5 1 0 -1.542953 -1.556108 -1.065696 6 6 0 -1.386999 0.452683 -0.282336 7 6 0 -0.699892 1.316527 0.518517 8 1 0 -2.064907 0.823236 -1.051573 9 1 0 -0.801195 2.388943 0.421469 10 1 0 -0.251612 1.009433 1.457627 11 6 0 1.595392 -0.387139 -0.224174 12 6 0 1.314482 0.947700 -0.285380 13 1 0 1.542094 -1.017856 -1.104224 14 1 0 2.189170 -0.800251 0.582939 15 1 0 1.677191 1.644966 0.458484 16 1 0 0.969518 1.411506 -1.200383 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3869630 3.8021829 2.4249702 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.8559732997 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\TS_pf6_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999907 -0.000757 0.000753 0.013573 Ang= -1.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111426359065 A.U. after 13 cycles NFock= 12 Conv=0.75D-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 -0.001889022 0.005752797 0.015329019 2 1 0.000085280 -0.000153917 0.000634784 3 1 0.000156159 -0.000054008 0.000021805 4 6 0.000157493 0.000679428 0.000094610 5 1 0.000005578 -0.000303876 -0.000222356 6 6 -0.000269109 -0.000662218 -0.000224416 7 6 0.004304079 -0.002980615 0.012618332 8 1 -0.000104481 -0.000067678 -0.000232529 9 1 -0.000022423 0.000230346 0.000092146 10 1 0.000049622 -0.000107636 -0.000808793 11 6 0.001549880 -0.006114917 -0.015455291 12 6 -0.004491079 0.003630477 -0.012013626 13 1 0.000208339 -0.000136314 -0.000057091 14 1 0.000085485 0.000247160 -0.000055269 15 1 0.000164040 0.000247617 0.000957763 16 1 0.000010158 -0.000206646 -0.000679087 ------------------------------------------------------------------- Cartesian Forces: Max 0.015455291 RMS 0.004374922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015495995 RMS 0.001985305 Search for a local minimum. Step number 7 out of a maximum of 100 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 5 6 7 DE= -1.47D-04 DEPred=-1.12D-04 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 2.2473D+00 3.3293D-01 Trust test= 1.31D+00 RLast= 1.11D-01 DXMaxT set to 1.34D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00637 0.01564 0.02264 0.02714 0.02736 Eigenvalues --- 0.03193 0.03451 0.03787 0.04322 0.05173 Eigenvalues --- 0.05456 0.05856 0.06323 0.06983 0.07996 Eigenvalues --- 0.08216 0.09031 0.09725 0.09998 0.10818 Eigenvalues --- 0.12673 0.14191 0.15404 0.15653 0.16360 Eigenvalues --- 0.19296 0.29831 0.31487 0.33110 0.33841 Eigenvalues --- 0.33875 0.33877 0.33879 0.33904 0.33963 Eigenvalues --- 0.34517 0.51065 0.51648 0.57231 0.73976 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-2.60761247D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.97519 -1.28264 0.30745 Iteration 1 RMS(Cart)= 0.01224199 RMS(Int)= 0.00011474 Iteration 2 RMS(Cart)= 0.00010412 RMS(Int)= 0.00008039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008039 Iteration 1 RMS(Cart)= 0.00001154 RMS(Int)= 0.00001101 Iteration 2 RMS(Cart)= 0.00000571 RMS(Int)= 0.00001231 Iteration 3 RMS(Cart)= 0.00000281 RMS(Int)= 0.00001374 Iteration 4 RMS(Cart)= 0.00000138 RMS(Int)= 0.00001458 Iteration 5 RMS(Cart)= 0.00000068 RMS(Int)= 0.00001501 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04735 -0.00025 -0.00160 0.00019 -0.00141 2.04594 R2 2.05280 -0.00004 -0.00095 0.00060 -0.00035 2.05246 R3 2.58040 0.00024 -0.00027 0.00141 0.00118 2.58158 R4 4.02022 0.01550 0.00000 0.00000 0.00000 4.02022 R5 2.06042 -0.00028 -0.00028 -0.00048 -0.00076 2.05966 R6 2.70164 0.00100 -0.00107 0.00115 0.00013 2.70177 R7 2.57704 -0.00078 0.00015 -0.00067 -0.00051 2.57653 R8 2.06023 -0.00013 0.00025 -0.00042 -0.00017 2.06005 R9 5.11112 0.00336 0.00724 0.00813 0.01529 5.12641 R10 2.04384 -0.00022 -0.00214 0.00044 -0.00170 2.04214 R11 2.05032 0.00024 0.00084 -0.00035 0.00047 2.05079 R12 4.15739 0.00722 0.00000 0.00000 0.00001 4.15740 R13 4.27699 0.00249 -0.00556 -0.00693 -0.01266 4.26434 R14 2.58033 -0.00130 -0.00029 -0.00157 -0.00191 2.57842 R15 2.04853 -0.00004 -0.00038 0.00011 -0.00027 2.04826 R16 2.04812 -0.00010 0.00023 -0.00060 -0.00037 2.04776 R17 2.04499 -0.00025 0.00032 -0.00082 -0.00050 2.04448 R18 2.04523 -0.00037 0.00071 -0.00010 0.00055 2.04578 A1 1.97671 0.00000 0.00179 -0.00059 0.00117 1.97788 A2 2.11905 0.00016 -0.00013 0.00017 0.00015 2.11919 A3 1.76224 0.00110 0.00686 0.00269 0.00961 1.77185 A4 2.13642 -0.00013 -0.00110 -0.00006 -0.00116 2.13527 A5 1.47676 0.00044 0.00173 0.00158 0.00326 1.48002 A6 1.76083 -0.00152 -0.00951 -0.00261 -0.01217 1.74865 A7 2.10493 -0.00008 -0.00124 0.00089 -0.00031 2.10462 A8 2.11296 0.00057 -0.00185 0.00091 -0.00096 2.11200 A9 2.05112 -0.00045 0.00381 -0.00229 0.00153 2.05265 A10 2.11138 0.00113 0.00040 0.00130 0.00166 2.11305 A11 2.04983 -0.00034 0.00108 -0.00067 0.00046 2.05029 A12 1.73088 0.00068 0.00557 0.00235 0.00790 1.73878 A13 2.10872 -0.00067 -0.00032 -0.00103 -0.00139 2.10733 A14 1.08804 0.00063 0.00048 -0.00366 -0.00313 1.08492 A15 1.75359 -0.00048 -0.00011 -0.00069 -0.00084 1.75275 A16 2.12729 -0.00040 -0.00074 -0.00047 -0.00122 2.12607 A17 2.13790 0.00096 -0.00093 -0.00012 -0.00104 2.13686 A18 1.97906 -0.00017 0.00362 -0.00019 0.00343 1.98248 A19 1.46110 0.00098 0.00145 0.00426 0.00573 1.46683 A20 1.92006 -0.00142 0.00257 0.00003 0.00233 1.92239 A21 1.51756 0.00083 0.00038 0.00502 0.00551 1.52308 A22 1.56020 0.00031 -0.00583 -0.00328 -0.00899 1.55121 A23 2.12031 -0.00019 -0.00116 -0.00101 -0.00217 2.11814 A24 2.11613 0.00034 0.00108 0.00048 0.00158 2.11772 A25 1.99295 -0.00002 0.00099 -0.00006 0.00099 1.99394 A26 2.12954 0.00077 0.00369 -0.00072 0.00310 2.13263 A27 2.12046 -0.00050 0.00191 -0.00057 0.00137 2.12184 A28 1.99528 0.00005 -0.00621 0.00057 -0.00545 1.98983 A29 1.40695 0.00166 0.00172 0.00301 0.00471 1.41166 A30 1.40891 0.00117 -0.00763 -0.00337 -0.01112 1.39779 D1 -0.01778 0.00004 -0.00367 -0.00516 -0.00880 -0.02659 D2 -2.97478 -0.00021 -0.00881 -0.00180 -0.01060 -2.98538 D3 -2.79882 -0.00008 -0.00621 -0.00339 -0.00957 -2.80839 D4 0.52737 -0.00033 -0.01135 -0.00003 -0.01137 0.51600 D5 1.90472 0.00039 -0.00199 -0.00362 -0.00553 1.89920 D6 -1.05227 0.00014 -0.00714 -0.00025 -0.00732 -1.05960 D7 3.04322 -0.00011 0.01570 0.00899 0.02465 3.06787 D8 0.90529 0.00001 0.01637 0.00807 0.02438 0.92967 D9 -1.08895 0.00008 0.01494 0.00811 0.02304 -1.06590 D10 -1.27319 -0.00006 0.01765 0.00859 0.02625 -1.24694 D11 2.87206 0.00006 0.01832 0.00768 0.02598 2.89804 D12 0.87783 0.00013 0.01689 0.00771 0.02465 0.90247 D13 0.85626 -0.00013 0.01673 0.00878 0.02551 0.88178 D14 -1.28167 -0.00001 0.01740 0.00787 0.02524 -1.25642 D15 3.00728 0.00006 0.01597 0.00790 0.02391 3.03119 D16 -0.00166 -0.00006 -0.00097 -0.00136 -0.00235 -0.00401 D17 2.96711 0.00065 0.00641 -0.00407 0.00231 2.96942 D18 1.10067 0.00093 0.00284 -0.00443 -0.00155 1.09912 D19 -2.96416 -0.00034 -0.00554 0.00159 -0.00392 -2.96807 D20 0.00461 0.00038 0.00184 -0.00112 0.00075 0.00536 D21 -1.86182 0.00066 -0.00172 -0.00148 -0.00312 -1.86494 D22 2.96331 0.00047 0.00189 0.00095 0.00285 2.96617 D23 -0.49415 0.00197 0.01038 -0.00220 0.00808 -0.48607 D24 0.00037 -0.00031 -0.00588 0.00370 -0.00216 -0.00178 D25 2.82610 0.00118 0.00261 0.00055 0.00307 2.82917 D26 1.49740 -0.00016 -0.00549 0.00106 -0.00444 1.49296 D27 -1.96007 0.00134 0.00300 -0.00209 0.00079 -1.95928 D28 -1.08292 -0.00016 0.00939 0.00725 0.01668 -1.06624 D29 1.01603 0.00071 0.00688 0.00795 0.01488 1.03091 D30 3.10049 0.00014 0.00645 0.00743 0.01399 3.11448 D31 2.07743 -0.00134 -0.00594 -0.00221 -0.00807 2.06937 D32 -1.35566 -0.00002 0.00120 -0.00516 -0.00393 -1.35959 D33 -0.95189 -0.00005 0.00129 0.00907 0.01025 -0.94164 D34 1.78964 -0.00093 -0.01476 -0.00867 -0.02346 1.76619 D35 -1.66092 0.00031 -0.01690 -0.01141 -0.02827 -1.68919 D36 -2.76545 -0.00093 -0.01306 -0.00279 -0.01594 -2.78139 D37 0.06718 0.00031 -0.01520 -0.00553 -0.02076 0.04642 D38 0.00955 -0.00051 -0.00969 -0.00475 -0.01443 -0.00488 D39 2.84217 0.00073 -0.01183 -0.00750 -0.01925 2.82293 D40 -1.53194 -0.00117 0.00349 -0.00637 -0.00294 -1.53488 D41 1.89818 -0.00222 0.00389 -0.00364 0.00055 1.89873 D42 1.45369 0.00108 -0.00269 0.00060 -0.00234 1.45135 D43 -1.97477 0.00236 -0.00302 -0.00214 -0.00548 -1.98025 Item Value Threshold Converged? Maximum Force 0.000659 0.000450 NO RMS Force 0.000217 0.000300 YES Maximum Displacement 0.055134 0.001800 NO RMS Displacement 0.012259 0.001200 NO Predicted change in Energy=-3.829445D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.540364 1.856652 0.299987 2 1 0 -3.110906 2.768504 0.176801 3 1 0 -3.160043 0.981944 0.474701 4 6 0 -1.211149 1.885173 0.614064 5 1 0 -0.687513 2.834733 0.723968 6 6 0 -0.422715 0.692765 0.589251 7 6 0 -0.974405 -0.508739 0.256091 8 1 0 0.657522 0.802001 0.686957 9 1 0 -0.367074 -1.384587 0.077611 10 1 0 -2.022918 -0.733880 0.422403 11 6 0 -2.438791 1.145266 -1.702383 12 6 0 -1.661739 0.025426 -1.764366 13 1 0 -2.047563 2.119035 -1.973560 14 1 0 -3.520516 1.081847 -1.712177 15 1 0 -2.086094 -0.968153 -1.821105 16 1 0 -0.617365 0.075034 -2.045076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082666 0.000000 3 H 1.086113 1.811892 0.000000 4 C 1.366115 2.140222 2.152541 0.000000 5 H 2.137630 2.485279 3.099737 1.089926 0.000000 6 C 2.433669 3.421283 2.754943 1.429713 2.162473 7 C 2.837117 3.912959 2.654608 2.432079 3.388218 8 H 3.389471 4.281173 3.827694 2.161135 2.437722 9 H 3.908743 4.978616 3.682232 3.419295 4.280551 10 H 2.644540 3.675694 2.059087 2.748661 3.822204 11 C 2.127410 2.572542 2.299255 2.724058 3.436343 12 C 2.896019 3.659603 2.858892 3.052641 3.877258 13 H 2.341093 2.485269 2.919687 2.729483 3.104613 14 H 2.368507 2.565313 2.218639 3.374894 4.127145 15 H 3.561589 4.359411 3.197963 3.851888 4.784910 16 H 3.517301 4.290602 3.692827 3.271117 3.910047 6 7 8 9 10 6 C 0.000000 7 C 1.363441 0.000000 8 H 1.090134 2.137024 0.000000 9 H 2.140156 1.080655 2.490436 0.000000 10 H 2.150303 1.085232 3.100594 1.812215 0.000000 11 C 3.085597 2.952251 3.926059 3.722976 2.866854 12 C 2.742269 2.200002 3.462807 2.656535 2.342852 13 H 3.352966 3.609461 4.016269 4.393941 3.725636 14 H 3.878702 3.589809 4.825988 4.385298 3.177435 15 H 3.366793 2.400345 4.117190 2.594913 2.256590 16 H 2.712778 2.400758 3.101262 2.588232 2.952689 11 12 13 14 15 11 C 0.000000 12 C 1.364439 0.000000 13 H 1.083892 2.139117 0.000000 14 H 1.083626 2.138644 1.820349 0.000000 15 H 2.145934 1.081895 3.091190 2.504382 0.000000 16 H 2.140193 1.082578 2.495700 3.090756 1.815370 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.108643 -1.453457 0.510614 2 1 0 0.215729 -2.481774 0.413084 3 1 0 0.157024 -1.007383 1.464596 4 6 0 -1.086142 -0.935926 -0.291213 5 1 0 -1.546368 -1.545687 -1.068594 6 6 0 -1.376854 0.463916 -0.288177 7 6 0 -0.690837 1.323273 0.517961 8 1 0 -2.046912 0.840081 -1.061426 9 1 0 -0.784883 2.395250 0.418778 10 1 0 -0.248754 1.011317 1.458691 11 6 0 1.584362 -0.401578 -0.233132 12 6 0 1.324246 0.937152 -0.275992 13 1 0 1.512762 -1.018834 -1.121214 14 1 0 2.177152 -0.835264 0.563588 15 1 0 1.690780 1.619976 0.478925 16 1 0 0.996677 1.422042 -1.186791 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3775256 3.8156138 2.4315909 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9009531796 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\TS_pf6_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.000418 0.000729 0.004512 Ang= -0.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111352427918 A.U. after 13 cycles NFock= 12 Conv=0.67D-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 -0.000620297 0.005425960 0.015722163 2 1 -0.000049237 0.000014172 0.000237746 3 1 -0.000055880 -0.000023175 0.000106583 4 6 -0.000714610 0.000551311 0.000257050 5 1 0.000127593 -0.000233611 -0.000107383 6 6 0.000123022 -0.000511122 0.000305460 7 6 0.004015004 -0.002378872 0.012413446 8 1 -0.000016317 0.000068129 -0.000286289 9 1 0.000032542 -0.000247424 0.000021344 10 1 0.000192718 -0.000305546 -0.000739182 11 6 0.000857624 -0.005441634 -0.015725010 12 6 -0.003751881 0.002582390 -0.012573538 13 1 0.000042283 0.000045656 -0.000297446 14 1 -0.000026523 0.000225784 0.000026577 15 1 -0.000202378 0.000214246 0.000806557 16 1 0.000046338 0.000013738 -0.000168077 ------------------------------------------------------------------- Cartesian Forces: Max 0.015725010 RMS 0.004360078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015745904 RMS 0.002009861 Search for a local minimum. Step number 8 out of a maximum of 100 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 5 6 7 8 DE= -7.39D-05 DEPred=-3.83D-05 R= 1.93D+00 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 2.2473D+00 3.1241D-01 Trust test= 1.93D+00 RLast= 1.04D-01 DXMaxT set to 1.34D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00437 0.01400 0.02146 0.02621 0.02719 Eigenvalues --- 0.02970 0.03463 0.03854 0.04523 0.05195 Eigenvalues --- 0.05430 0.06085 0.06263 0.07177 0.07898 Eigenvalues --- 0.08366 0.08760 0.09716 0.10078 0.10410 Eigenvalues --- 0.12933 0.14618 0.15543 0.15808 0.16166 Eigenvalues --- 0.19040 0.29807 0.31473 0.32945 0.33794 Eigenvalues --- 0.33862 0.33875 0.33878 0.33890 0.34140 Eigenvalues --- 0.34776 0.50949 0.51639 0.57931 0.74483 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-1.81565522D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.75226 -0.90426 0.11727 0.03473 Iteration 1 RMS(Cart)= 0.01033346 RMS(Int)= 0.00007002 Iteration 2 RMS(Cart)= 0.00007652 RMS(Int)= 0.00003772 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003772 Iteration 1 RMS(Cart)= 0.00000194 RMS(Int)= 0.00000180 Iteration 2 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000201 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04594 0.00001 -0.00089 0.00020 -0.00069 2.04525 R2 2.05246 0.00007 -0.00006 0.00010 0.00004 2.05250 R3 2.58158 -0.00030 0.00064 -0.00127 -0.00060 2.58098 R4 4.02022 0.01575 0.00000 0.00000 0.00000 4.02022 R5 2.05966 -0.00015 -0.00092 0.00002 -0.00090 2.05876 R6 2.70177 0.00104 0.00124 -0.00035 0.00091 2.70268 R7 2.57653 -0.00048 -0.00080 -0.00002 -0.00083 2.57570 R8 2.06005 -0.00004 -0.00033 0.00018 -0.00015 2.05991 R9 5.12641 0.00357 0.00162 0.01199 0.01362 5.14002 R10 2.04214 0.00022 -0.00072 0.00073 0.00002 2.04216 R11 2.05079 0.00022 -0.00007 -0.00016 -0.00024 2.05055 R12 4.15740 0.00733 0.00001 0.00000 -0.00001 4.15739 R13 4.26434 0.00253 -0.01369 -0.00783 -0.02150 4.24284 R14 2.57842 -0.00035 -0.00116 0.00132 0.00013 2.57855 R15 2.04826 0.00013 -0.00004 0.00042 0.00038 2.04864 R16 2.04776 0.00001 -0.00038 0.00025 -0.00014 2.04762 R17 2.04448 -0.00013 -0.00086 0.00031 -0.00054 2.04395 R18 2.04578 -0.00039 0.00021 0.00021 0.00043 2.04620 A1 1.97788 -0.00006 0.00023 -0.00020 0.00000 1.97787 A2 2.11919 0.00021 0.00008 -0.00038 -0.00025 2.11895 A3 1.77185 0.00062 0.00701 -0.00018 0.00688 1.77872 A4 2.13527 -0.00012 -0.00086 0.00021 -0.00065 2.13462 A5 1.48002 0.00036 0.00214 0.00128 0.00340 1.48342 A6 1.74865 -0.00102 -0.00698 0.00008 -0.00693 1.74172 A7 2.10462 -0.00001 0.00110 0.00039 0.00152 2.10614 A8 2.11200 0.00058 -0.00087 -0.00006 -0.00097 2.11103 A9 2.05265 -0.00054 -0.00035 -0.00055 -0.00088 2.05176 A10 2.11305 0.00096 0.00113 -0.00050 0.00061 2.11365 A11 2.05029 -0.00036 0.00003 -0.00058 -0.00051 2.04978 A12 1.73878 0.00063 0.00434 0.00224 0.00651 1.74530 A13 2.10733 -0.00050 -0.00094 0.00069 -0.00025 2.10708 A14 1.08492 0.00050 -0.00104 -0.00412 -0.00514 1.07977 A15 1.75275 -0.00038 -0.00196 -0.00019 -0.00212 1.75063 A16 2.12607 -0.00020 -0.00098 0.00050 -0.00047 2.12559 A17 2.13686 0.00095 0.00095 0.00056 0.00151 2.13837 A18 1.98248 -0.00038 0.00098 -0.00109 -0.00012 1.98236 A19 1.46683 0.00108 0.00515 0.00386 0.00900 1.47584 A20 1.92239 -0.00189 0.00065 0.00021 0.00069 1.92308 A21 1.52308 0.00093 0.00460 0.00377 0.00844 1.53152 A22 1.55121 0.00062 -0.00434 -0.00389 -0.00817 1.54305 A23 2.11814 -0.00013 -0.00172 0.00010 -0.00164 2.11650 A24 2.11772 0.00038 0.00149 0.00054 0.00204 2.11976 A25 1.99394 -0.00009 -0.00011 -0.00073 -0.00080 1.99314 A26 2.13263 0.00057 0.00210 -0.00119 0.00097 2.13360 A27 2.12184 -0.00062 -0.00066 0.00085 0.00019 2.12203 A28 1.98983 0.00039 -0.00123 0.00071 -0.00051 1.98932 A29 1.41166 0.00165 0.00416 0.00271 0.00684 1.41850 A30 1.39779 0.00140 -0.00372 -0.00282 -0.00660 1.39119 D1 -0.02659 0.00012 -0.00866 -0.00143 -0.01008 -0.03667 D2 -2.98538 -0.00006 -0.00798 0.00014 -0.00783 -2.99321 D3 -2.80839 0.00001 -0.00692 -0.00012 -0.00704 -2.81543 D4 0.51600 -0.00017 -0.00624 0.00144 -0.00479 0.51120 D5 1.89920 0.00025 -0.00490 -0.00175 -0.00660 1.89259 D6 -1.05960 0.00007 -0.00422 -0.00018 -0.00436 -1.06395 D7 3.06787 -0.00015 0.01548 0.00558 0.02103 3.08890 D8 0.92967 -0.00006 0.01537 0.00391 0.01923 0.94890 D9 -1.06590 0.00011 0.01538 0.00456 0.01994 -1.04596 D10 -1.24694 -0.00015 0.01598 0.00561 0.02160 -1.22534 D11 2.89804 -0.00006 0.01587 0.00394 0.01980 2.91784 D12 0.90247 0.00011 0.01587 0.00460 0.02051 0.92298 D13 0.88178 -0.00022 0.01541 0.00603 0.02143 0.90320 D14 -1.25642 -0.00013 0.01531 0.00435 0.01963 -1.23680 D15 3.03119 0.00004 0.01531 0.00501 0.02034 3.05153 D16 -0.00401 -0.00009 -0.00210 -0.00054 -0.00263 -0.00664 D17 2.96942 0.00056 -0.00059 -0.00308 -0.00369 2.96573 D18 1.09912 0.00076 -0.00090 -0.00399 -0.00491 1.09422 D19 -2.96807 -0.00031 -0.00162 0.00089 -0.00070 -2.96877 D20 0.00536 0.00034 -0.00011 -0.00165 -0.00175 0.00360 D21 -1.86494 0.00054 -0.00042 -0.00257 -0.00297 -1.86791 D22 2.96617 0.00048 0.00290 -0.00122 0.00164 2.96781 D23 -0.48607 0.00187 0.00685 -0.00153 0.00531 -0.48076 D24 -0.00178 -0.00021 0.00124 0.00153 0.00275 0.00097 D25 2.82917 0.00118 0.00519 0.00122 0.00642 2.83558 D26 1.49296 -0.00010 -0.00142 -0.00174 -0.00315 1.48981 D27 -1.95928 0.00129 0.00253 -0.00204 0.00052 -1.95876 D28 -1.06624 -0.00015 0.00890 0.00582 0.01472 -1.05151 D29 1.03091 0.00057 0.00807 0.00456 0.01262 1.04353 D30 3.11448 0.00016 0.00806 0.00579 0.01388 3.12836 D31 2.06937 -0.00116 -0.00642 0.00087 -0.00564 2.06373 D32 -1.35959 0.00013 -0.00310 0.00082 -0.00233 -1.36193 D33 -0.94164 0.00009 0.00635 0.00659 0.01295 -0.92868 D34 1.76619 -0.00073 -0.01480 -0.00826 -0.02311 1.74308 D35 -1.68919 0.00068 -0.01395 -0.00671 -0.02064 -1.70983 D36 -2.78139 -0.00089 -0.00936 -0.00331 -0.01275 -2.79413 D37 0.04642 0.00051 -0.00851 -0.00176 -0.01027 0.03615 D38 -0.00488 -0.00039 -0.01047 -0.00373 -0.01422 -0.01909 D39 2.82293 0.00102 -0.00963 -0.00218 -0.01174 2.81119 D40 -1.53488 -0.00126 -0.00210 -0.00065 -0.00272 -1.53760 D41 1.89873 -0.00240 -0.00302 -0.00215 -0.00512 1.89361 D42 1.45135 0.00109 -0.00199 -0.00139 -0.00348 1.44787 D43 -1.98025 0.00243 -0.00060 -0.00028 -0.00095 -1.98120 Item Value Threshold Converged? Maximum Force 0.000475 0.000450 NO RMS Force 0.000141 0.000300 YES Maximum Displacement 0.044381 0.001800 NO RMS Displacement 0.010337 0.001200 NO Predicted change in Energy=-2.285094D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.545711 1.852057 0.302121 2 1 0 -3.121742 2.761167 0.187727 3 1 0 -3.159669 0.972665 0.473618 4 6 0 -1.216374 1.886241 0.613715 5 1 0 -0.695085 2.836784 0.721542 6 6 0 -0.423564 0.696216 0.586268 7 6 0 -0.971474 -0.507405 0.256310 8 1 0 0.656620 0.809954 0.678405 9 1 0 -0.360930 -1.380964 0.077514 10 1 0 -2.019097 -0.736511 0.421993 11 6 0 -2.429476 1.150575 -1.702945 12 6 0 -1.665846 0.021358 -1.763156 13 1 0 -2.024078 2.119041 -1.973103 14 1 0 -3.511875 1.102568 -1.716996 15 1 0 -2.100978 -0.967766 -1.809779 16 1 0 -0.622354 0.057040 -2.050065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082302 0.000000 3 H 1.086134 1.811605 0.000000 4 C 1.365795 2.139483 2.151894 0.000000 5 H 2.137853 2.485828 3.100094 1.089449 0.000000 6 C 2.433149 3.420968 2.752341 1.430196 2.161956 7 C 2.836791 3.913044 2.650665 2.432541 3.387688 8 H 3.388582 4.280655 3.825241 2.161176 2.436597 9 H 3.908470 4.979104 3.678234 3.419638 4.279700 10 H 2.644310 3.674841 2.055444 2.749536 3.822456 11 C 2.127410 2.578348 2.302664 2.716567 3.424843 12 C 2.896720 3.664987 2.853007 3.054395 3.878495 13 H 2.349473 2.507266 2.930903 2.719965 3.089093 14 H 2.360517 2.555607 2.222547 3.363880 4.109536 15 H 3.550959 4.351658 3.178050 3.847233 4.781079 16 H 3.529046 4.308939 3.693956 3.285507 3.926076 6 7 8 9 10 6 C 0.000000 7 C 1.363004 0.000000 8 H 1.090056 2.136419 0.000000 9 H 2.139493 1.080665 2.489297 0.000000 10 H 2.150678 1.085106 3.101090 1.812043 0.000000 11 C 3.077437 2.951838 3.912906 3.722580 2.871388 12 C 2.741986 2.199997 3.460772 2.656572 2.339665 13 H 3.337133 3.602287 3.991283 4.384190 3.727021 14 H 3.873992 3.597164 4.816629 4.395071 3.191532 15 H 3.365054 2.399257 4.117729 2.600071 2.245215 16 H 2.719984 2.399968 3.105994 2.581238 2.948167 11 12 13 14 15 11 C 0.000000 12 C 1.364510 0.000000 13 H 1.084093 2.138382 0.000000 14 H 1.083555 2.139853 1.819986 0.000000 15 H 2.146321 1.081610 3.092081 2.507094 0.000000 16 H 2.140561 1.082804 2.494514 3.090857 1.815019 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.122990 -1.451335 0.515748 2 1 0 0.186683 -2.484594 0.427117 3 1 0 0.146117 -1.001853 1.467186 4 6 0 -1.092566 -0.927219 -0.290864 5 1 0 -1.555099 -1.532839 -1.069445 6 6 0 -1.369189 0.475969 -0.292153 7 6 0 -0.679938 1.330246 0.515884 8 1 0 -2.030024 0.857025 -1.070816 9 1 0 -0.764471 2.402799 0.414296 10 1 0 -0.241908 1.016612 1.457806 11 6 0 1.575273 -0.417425 -0.241093 12 6 0 1.335570 0.925603 -0.267683 13 1 0 1.490700 -1.021926 -1.137019 14 1 0 2.164878 -0.871039 0.546747 15 1 0 1.704827 1.593025 0.499179 16 1 0 1.021337 1.427752 -1.174087 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3726480 3.8224008 2.4350925 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9243767118 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\TS_pf6_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.000228 0.000506 0.004920 Ang= -0.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111316609974 A.U. after 13 cycles NFock= 12 Conv=0.51D-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 -0.000602438 0.005366262 0.016074628 2 1 -0.000140863 0.000109103 -0.000119319 3 1 -0.000153526 0.000000449 0.000066092 4 6 -0.000367584 0.000130273 0.000230437 5 1 0.000124768 0.000001146 0.000050081 6 6 0.000227111 -0.000194476 0.000368518 7 6 0.004120980 -0.002557941 0.012307740 8 1 0.000030885 0.000065656 -0.000155294 9 1 0.000029040 -0.000306228 0.000023789 10 1 0.000162682 -0.000301457 -0.000507965 11 6 0.000841604 -0.005498404 -0.016102018 12 6 -0.003811255 0.002850548 -0.012624570 13 1 -0.000048354 0.000013476 -0.000241759 14 1 -0.000029209 0.000096263 0.000069018 15 1 -0.000344578 0.000168578 0.000525369 16 1 -0.000039263 0.000056750 0.000035252 ------------------------------------------------------------------- Cartesian Forces: Max 0.016102018 RMS 0.004416667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015801851 RMS 0.002024497 Search for a local minimum. Step number 9 out of a maximum of 100 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 5 6 7 8 9 DE= -3.58D-05 DEPred=-2.29D-05 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 8.80D-02 DXNew= 2.2473D+00 2.6389D-01 Trust test= 1.57D+00 RLast= 8.80D-02 DXMaxT set to 1.34D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00352 0.01228 0.02070 0.02512 0.02726 Eigenvalues --- 0.02878 0.03455 0.03863 0.04400 0.05139 Eigenvalues --- 0.05377 0.05629 0.06362 0.07209 0.07789 Eigenvalues --- 0.08135 0.09021 0.09577 0.10046 0.10378 Eigenvalues --- 0.12939 0.14579 0.15635 0.15845 0.16493 Eigenvalues --- 0.19031 0.29784 0.31482 0.32891 0.33826 Eigenvalues --- 0.33875 0.33878 0.33882 0.33913 0.34308 Eigenvalues --- 0.34699 0.50949 0.51517 0.56829 0.74207 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.55406730D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.27589 -1.50014 -0.34349 0.80019 -0.23246 Iteration 1 RMS(Cart)= 0.00794676 RMS(Int)= 0.00009610 Iteration 2 RMS(Cart)= 0.00005679 RMS(Int)= 0.00008428 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008428 Iteration 1 RMS(Cart)= 0.00002241 RMS(Int)= 0.00002114 Iteration 2 RMS(Cart)= 0.00001096 RMS(Int)= 0.00002363 Iteration 3 RMS(Cart)= 0.00000540 RMS(Int)= 0.00002638 Iteration 4 RMS(Cart)= 0.00000266 RMS(Int)= 0.00002800 Iteration 5 RMS(Cart)= 0.00000131 RMS(Int)= 0.00002884 Iteration 6 RMS(Cart)= 0.00000065 RMS(Int)= 0.00002927 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04525 0.00018 0.00042 0.00015 0.00057 2.04582 R2 2.05250 0.00010 0.00065 -0.00027 0.00038 2.05288 R3 2.58098 0.00001 -0.00069 0.00031 -0.00040 2.58058 R4 4.02022 0.01580 0.00000 0.00000 0.00000 4.02022 R5 2.05876 0.00007 -0.00056 0.00059 0.00002 2.05878 R6 2.70268 0.00094 0.00113 -0.00013 0.00096 2.70364 R7 2.57570 -0.00022 -0.00078 0.00008 -0.00073 2.57497 R8 2.05991 0.00002 -0.00019 0.00023 0.00004 2.05995 R9 5.14002 0.00362 0.01540 0.00049 0.01604 5.15606 R10 2.04216 0.00026 0.00150 -0.00030 0.00121 2.04337 R11 2.05055 0.00033 -0.00071 0.00019 -0.00049 2.05006 R12 4.15739 0.00748 -0.00001 0.00000 0.00000 4.15739 R13 4.24284 0.00268 -0.01809 -0.00858 -0.02640 4.21644 R14 2.57855 -0.00058 0.00062 -0.00042 0.00024 2.57879 R15 2.04864 0.00005 0.00070 -0.00044 0.00027 2.04891 R16 2.04762 0.00002 -0.00018 0.00015 -0.00003 2.04759 R17 2.04395 -0.00003 -0.00049 0.00028 -0.00020 2.04375 R18 2.04620 -0.00043 0.00007 -0.00019 -0.00005 2.04615 A1 1.97787 -0.00010 -0.00107 -0.00018 -0.00122 1.97665 A2 2.11895 0.00031 -0.00024 0.00024 -0.00010 2.11885 A3 1.77872 0.00034 0.00207 -0.00124 0.00077 1.77950 A4 2.13462 -0.00012 0.00018 0.00044 0.00061 2.13523 A5 1.48342 0.00027 0.00263 -0.00044 0.00224 1.48566 A6 1.74172 -0.00084 -0.00103 0.00018 -0.00079 1.74093 A7 2.10614 -0.00007 0.00199 -0.00067 0.00129 2.10742 A8 2.11103 0.00052 0.00033 0.00005 0.00038 2.11141 A9 2.05176 -0.00041 -0.00310 0.00081 -0.00228 2.04948 A10 2.11365 0.00088 0.00021 0.00008 0.00030 2.11395 A11 2.04978 -0.00033 -0.00129 0.00027 -0.00106 2.04872 A12 1.74530 0.00053 0.00377 0.00040 0.00409 1.74939 A13 2.10708 -0.00045 0.00015 -0.00024 -0.00007 2.10701 A14 1.07977 0.00045 -0.00704 -0.00065 -0.00772 1.07206 A15 1.75063 -0.00025 -0.00158 0.00080 -0.00070 1.74994 A16 2.12559 -0.00013 0.00021 -0.00008 0.00017 2.12576 A17 2.13837 0.00086 0.00168 0.00091 0.00260 2.14097 A18 1.98236 -0.00038 -0.00236 -0.00051 -0.00287 1.97949 A19 1.47584 0.00107 0.00867 0.00262 0.01125 1.48709 A20 1.92308 -0.00203 -0.00069 -0.00048 -0.00098 1.92210 A21 1.53152 0.00086 0.00898 0.00073 0.00964 1.54116 A22 1.54305 0.00078 -0.00599 -0.00104 -0.00712 1.53593 A23 2.11650 -0.00008 -0.00076 0.00024 -0.00054 2.11597 A24 2.11976 0.00033 0.00132 0.00001 0.00130 2.12106 A25 1.99314 -0.00007 -0.00137 0.00003 -0.00135 1.99179 A26 2.13360 0.00045 -0.00183 -0.00071 -0.00261 2.13099 A27 2.12203 -0.00060 -0.00027 0.00057 0.00030 2.12233 A28 1.98932 0.00048 0.00296 0.00056 0.00332 1.99263 A29 1.41850 0.00163 0.00609 0.00206 0.00808 1.42658 A30 1.39119 0.00156 -0.00373 -0.00012 -0.00380 1.38739 D1 -0.03667 0.00030 -0.00706 0.00289 -0.00420 -0.04087 D2 -2.99321 0.00011 -0.00159 0.00152 -0.00006 -2.99328 D3 -2.81543 0.00003 -0.00278 0.00125 -0.00157 -2.81700 D4 0.51120 -0.00016 0.00270 -0.00012 0.00257 0.51378 D5 1.89259 0.00025 -0.00535 0.00158 -0.00386 1.88874 D6 -1.06395 0.00007 0.00012 0.00021 0.00028 -1.06367 D7 3.08890 -0.00017 0.01256 0.00059 0.01319 3.10208 D8 0.94890 -0.00006 0.00980 0.00012 0.00997 0.95886 D9 -1.04596 0.00010 0.01133 0.00006 0.01143 -1.03453 D10 -1.22534 -0.00022 0.01206 0.00032 0.01237 -1.21298 D11 2.91784 -0.00011 0.00930 -0.00014 0.00915 2.92699 D12 0.92298 0.00005 0.01083 -0.00020 0.01061 0.93359 D13 0.90320 -0.00031 0.01264 0.00071 0.01332 0.91653 D14 -1.23680 -0.00019 0.00988 0.00024 0.01010 -1.22670 D15 3.05153 -0.00004 0.01141 0.00018 0.01156 3.06309 D16 -0.00664 -0.00008 -0.00195 -0.00053 -0.00246 -0.00911 D17 2.96573 0.00056 -0.00810 0.00021 -0.00789 2.95785 D18 1.09422 0.00066 -0.00803 -0.00106 -0.00915 1.08507 D19 -2.96877 -0.00029 0.00291 -0.00170 0.00119 -2.96759 D20 0.00360 0.00035 -0.00323 -0.00097 -0.00424 -0.00063 D21 -1.86791 0.00045 -0.00316 -0.00224 -0.00550 -1.87341 D22 2.96781 0.00045 -0.00032 0.00060 0.00019 2.96800 D23 -0.48076 0.00179 -0.00263 0.00183 -0.00068 -0.48145 D24 0.00097 -0.00023 0.00616 -0.00021 0.00589 0.00686 D25 2.83558 0.00111 0.00385 0.00103 0.00501 2.84060 D26 1.48981 -0.00001 -0.00051 0.00055 0.00007 1.48988 D27 -1.95876 0.00133 -0.00282 0.00179 -0.00081 -1.95957 D28 -1.05151 -0.00013 0.01099 0.00143 0.01237 -1.03914 D29 1.04353 0.00056 0.01009 0.00139 0.01140 1.05494 D30 3.12836 0.00013 0.01176 0.00077 0.01243 3.14079 D31 2.06373 -0.00112 -0.00110 -0.00132 -0.00266 2.06107 D32 -1.36193 0.00015 -0.00282 -0.00013 -0.00307 -1.36499 D33 -0.92868 0.00004 0.01423 0.00137 0.01572 -0.91297 D34 1.74308 -0.00056 -0.01599 -0.00277 -0.01879 1.72428 D35 -1.70983 0.00084 -0.01318 -0.00101 -0.01420 -1.72402 D36 -2.79413 -0.00090 -0.00547 -0.00206 -0.00752 -2.80165 D37 0.03615 0.00050 -0.00266 -0.00030 -0.00292 0.03322 D38 -0.01909 -0.00031 -0.00853 -0.00112 -0.00971 -0.02880 D39 2.81119 0.00109 -0.00572 0.00064 -0.00511 2.80608 D40 -1.53760 -0.00137 -0.00527 0.00001 -0.00520 -1.54280 D41 1.89361 -0.00250 -0.00709 -0.00165 -0.00908 1.88453 D42 1.44787 0.00118 -0.00193 0.00023 -0.00148 1.44639 D43 -1.98120 0.00249 -0.00021 0.00164 0.00184 -1.97937 Item Value Threshold Converged? Maximum Force 0.000392 0.000450 YES RMS Force 0.000105 0.000300 YES Maximum Displacement 0.029746 0.001800 NO RMS Displacement 0.007936 0.001200 NO Predicted change in Energy=-7.178613D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.548661 1.849218 0.302310 2 1 0 -3.127127 2.757369 0.189751 3 1 0 -3.161661 0.968406 0.471200 4 6 0 -1.220388 1.886140 0.617180 5 1 0 -0.700020 2.837076 0.726105 6 6 0 -0.423356 0.698375 0.587633 7 6 0 -0.966628 -0.506207 0.255127 8 1 0 0.656691 0.817031 0.675324 9 1 0 -0.352665 -1.377871 0.074930 10 1 0 -2.012707 -0.742138 0.419292 11 6 0 -2.423926 1.154486 -1.704594 12 6 0 -1.670326 0.018263 -1.762230 13 1 0 -2.009758 2.118346 -1.978458 14 1 0 -3.506739 1.117544 -1.719062 15 1 0 -2.116718 -0.966162 -1.798239 16 1 0 -0.627645 0.043144 -2.053103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082604 0.000000 3 H 1.086335 1.811297 0.000000 4 C 1.365582 2.139483 2.152228 0.000000 5 H 2.138443 2.486941 3.101062 1.089462 0.000000 6 C 2.433674 3.421716 2.754049 1.430705 2.160962 7 C 2.837795 3.914455 2.653175 2.432859 3.386804 8 H 3.388042 4.279949 3.826799 2.160971 2.433891 9 H 3.910013 4.981067 3.681372 3.420635 4.279073 10 H 2.648785 3.679834 2.061250 2.752231 3.824664 11 C 2.127410 2.579200 2.304985 2.715595 3.422172 12 C 2.895892 3.665406 2.848694 3.058267 3.883170 13 H 2.358972 2.521507 2.941099 2.722932 3.089766 14 H 2.353551 2.544936 2.222288 3.358000 4.100403 15 H 3.539102 4.340244 3.159874 3.843603 4.779537 16 H 3.535558 4.317965 3.694515 3.298240 3.941484 6 7 8 9 10 6 C 0.000000 7 C 1.362617 0.000000 8 H 1.090078 2.136045 0.000000 9 H 2.139780 1.081304 2.489351 0.000000 10 H 2.151617 1.084847 3.101974 1.810657 0.000000 11 C 3.076462 2.953324 3.907439 3.724198 2.877008 12 C 2.745786 2.199998 3.463337 2.657174 2.335481 13 H 3.334338 3.600736 3.980694 4.380170 3.732504 14 H 3.873473 3.603631 4.812228 4.403826 3.203609 15 H 3.366087 2.398036 4.121904 2.605791 2.231243 16 H 2.728469 2.396794 3.113316 2.573600 2.940714 11 12 13 14 15 11 C 0.000000 12 C 1.364638 0.000000 13 H 1.084234 2.138297 0.000000 14 H 1.083539 2.140723 1.819297 0.000000 15 H 2.144829 1.081507 3.091619 2.506044 0.000000 16 H 2.140832 1.082778 2.494448 3.091132 1.816864 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.123929 -1.450217 0.517978 2 1 0 0.183792 -2.484588 0.431866 3 1 0 0.147268 -0.999785 1.468603 4 6 0 -1.094587 -0.927234 -0.287706 5 1 0 -1.558229 -1.532404 -1.065994 6 6 0 -1.369402 0.476819 -0.293254 7 6 0 -0.679300 1.332696 0.511704 8 1 0 -2.025793 0.856130 -1.076545 9 1 0 -0.762684 2.405666 0.406817 10 1 0 -0.241208 1.024481 1.455087 11 6 0 1.572977 -0.420352 -0.247370 12 6 0 1.339519 0.924097 -0.261216 13 1 0 1.486806 -1.015293 -1.149691 14 1 0 2.160762 -0.885333 0.535164 15 1 0 1.706042 1.579049 0.517473 16 1 0 1.031573 1.437224 -1.163590 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3714763 3.8211580 2.4334561 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9101456428 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\TS_pf6_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000015 0.000101 0.000766 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111293637216 A.U. after 13 cycles NFock= 12 Conv=0.54D-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 -0.000823394 0.005464589 0.016284954 2 1 -0.000026309 0.000024549 -0.000184821 3 1 -0.000011405 0.000047984 -0.000005376 4 6 0.000019367 -0.000154247 -0.000057904 5 1 -0.000034677 0.000095177 0.000129213 6 6 0.000035039 0.000141151 -0.000019559 7 6 0.004319628 -0.003177516 0.012457385 8 1 0.000028116 0.000008390 0.000068963 9 1 -0.000017200 -0.000033523 0.000015539 10 1 0.000053830 -0.000122167 -0.000288039 11 6 0.000940558 -0.005502772 -0.016236631 12 6 -0.004108657 0.003232753 -0.012482132 13 1 -0.000039735 -0.000017718 0.000007670 14 1 -0.000042236 -0.000017125 0.000016890 15 1 -0.000183777 0.000026564 0.000248294 16 1 -0.000109147 -0.000016088 0.000045553 ------------------------------------------------------------------- Cartesian Forces: Max 0.016284954 RMS 0.004467352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015700131 RMS 0.002017578 Search for a local minimum. Step number 10 out of a maximum of 100 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 5 6 7 8 9 10 DE= -2.30D-05 DEPred=-7.18D-06 R= 3.20D+00 TightC=F SS= 1.41D+00 RLast= 6.68D-02 DXNew= 2.2473D+00 2.0048D-01 Trust test= 3.20D+00 RLast= 6.68D-02 DXMaxT set to 1.34D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00338 0.01256 0.01768 0.02281 0.02728 Eigenvalues --- 0.02784 0.03350 0.03798 0.04189 0.04855 Eigenvalues --- 0.05279 0.05474 0.06324 0.06964 0.07934 Eigenvalues --- 0.08036 0.08983 0.09559 0.10020 0.10588 Eigenvalues --- 0.12818 0.14133 0.15368 0.15677 0.16421 Eigenvalues --- 0.19189 0.29778 0.31557 0.32963 0.33829 Eigenvalues --- 0.33847 0.33875 0.33880 0.33938 0.33980 Eigenvalues --- 0.34450 0.51140 0.51586 0.56914 0.73963 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.28809607D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.70666 -1.00482 0.30881 0.06566 -0.07631 Iteration 1 RMS(Cart)= 0.00399444 RMS(Int)= 0.00001936 Iteration 2 RMS(Cart)= 0.00001595 RMS(Int)= 0.00001401 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001401 Iteration 1 RMS(Cart)= 0.00000338 RMS(Int)= 0.00000312 Iteration 2 RMS(Cart)= 0.00000162 RMS(Int)= 0.00000349 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04582 0.00005 0.00049 -0.00016 0.00032 2.04615 R2 2.05288 -0.00003 0.00016 -0.00028 -0.00012 2.05276 R3 2.58058 -0.00003 -0.00003 -0.00031 -0.00034 2.58024 R4 4.02022 0.01570 0.00000 0.00000 0.00000 4.02022 R5 2.05878 0.00008 0.00037 -0.00003 0.00034 2.05912 R6 2.70364 0.00072 0.00004 0.00002 0.00006 2.70370 R7 2.57497 -0.00010 -0.00015 0.00007 -0.00008 2.57489 R8 2.05995 0.00003 0.00014 0.00002 0.00016 2.06011 R9 5.15606 0.00354 0.01055 -0.00134 0.00923 5.16529 R10 2.04337 0.00001 0.00060 -0.00026 0.00033 2.04370 R11 2.05006 0.00040 -0.00012 -0.00003 -0.00015 2.04992 R12 4.15739 0.00754 0.00000 0.00000 0.00000 4.15739 R13 4.21644 0.00289 -0.01135 -0.00561 -0.01692 4.19951 R14 2.57879 -0.00078 0.00002 0.00003 0.00006 2.57885 R15 2.04891 -0.00003 0.00001 -0.00012 -0.00011 2.04880 R16 2.04759 0.00004 0.00006 0.00013 0.00018 2.04778 R17 2.04375 0.00005 0.00017 0.00011 0.00027 2.04403 R18 2.04615 -0.00048 -0.00008 -0.00019 -0.00025 2.04590 A1 1.97665 -0.00005 -0.00060 0.00022 -0.00038 1.97627 A2 2.11885 0.00032 0.00001 0.00004 0.00005 2.11889 A3 1.77950 0.00030 -0.00111 -0.00066 -0.00177 1.77773 A4 2.13523 -0.00016 0.00057 -0.00004 0.00053 2.13576 A5 1.48566 0.00023 0.00075 -0.00025 0.00050 1.48616 A6 1.74093 -0.00082 0.00043 0.00025 0.00067 1.74160 A7 2.10742 -0.00021 0.00002 -0.00031 -0.00027 2.10715 A8 2.11141 0.00048 0.00053 -0.00012 0.00039 2.11180 A9 2.04948 -0.00022 -0.00077 0.00066 -0.00011 2.04937 A10 2.11395 0.00092 0.00010 0.00035 0.00044 2.11439 A11 2.04872 -0.00031 -0.00046 0.00016 -0.00031 2.04840 A12 1.74939 0.00051 0.00168 0.00010 0.00174 1.75113 A13 2.10701 -0.00048 -0.00003 -0.00032 -0.00035 2.10666 A14 1.07206 0.00050 -0.00432 -0.00017 -0.00448 1.06757 A15 1.74994 -0.00019 0.00052 0.00107 0.00160 1.75154 A16 2.12576 -0.00021 0.00024 -0.00030 -0.00005 2.12571 A17 2.14097 0.00081 0.00085 0.00064 0.00149 2.14246 A18 1.97949 -0.00024 -0.00137 -0.00008 -0.00145 1.97804 A19 1.48709 0.00097 0.00513 0.00187 0.00700 1.49409 A20 1.92210 -0.00202 -0.00047 -0.00064 -0.00112 1.92098 A21 1.54116 0.00066 0.00423 -0.00024 0.00400 1.54517 A22 1.53593 0.00089 -0.00359 0.00037 -0.00323 1.53270 A23 2.11597 -0.00001 0.00007 0.00024 0.00031 2.11628 A24 2.12106 0.00025 0.00028 -0.00010 0.00018 2.12124 A25 1.99179 -0.00004 -0.00042 0.00005 -0.00037 1.99142 A26 2.13099 0.00058 -0.00191 -0.00006 -0.00197 2.12902 A27 2.12233 -0.00056 0.00073 0.00009 0.00084 2.12317 A28 1.99263 0.00031 0.00140 0.00022 0.00160 1.99423 A29 1.42658 0.00157 0.00360 0.00099 0.00456 1.43114 A30 1.38739 0.00157 -0.00244 0.00043 -0.00202 1.38537 D1 -0.04087 0.00040 0.00041 0.00201 0.00242 -0.03845 D2 -2.99328 0.00011 0.00189 0.00048 0.00238 -2.99090 D3 -2.81700 0.00004 0.00061 0.00123 0.00183 -2.81517 D4 0.51378 -0.00025 0.00208 -0.00030 0.00179 0.51557 D5 1.88874 0.00031 -0.00067 0.00138 0.00072 1.88946 D6 -1.06367 0.00002 0.00081 -0.00015 0.00068 -1.06299 D7 3.10208 -0.00019 0.00472 0.00027 0.00499 3.10708 D8 0.95886 -0.00005 0.00297 0.00024 0.00321 0.96207 D9 -1.03453 0.00006 0.00344 0.00020 0.00364 -1.03090 D10 -1.21298 -0.00020 0.00426 0.00045 0.00471 -1.20827 D11 2.92699 -0.00006 0.00251 0.00042 0.00292 2.92991 D12 0.93359 0.00005 0.00298 0.00037 0.00335 0.93694 D13 0.91653 -0.00033 0.00495 0.00038 0.00533 0.92185 D14 -1.22670 -0.00019 0.00320 0.00034 0.00354 -1.22316 D15 3.06309 -0.00008 0.00367 0.00030 0.00397 3.06706 D16 -0.00911 -0.00007 -0.00091 -0.00011 -0.00102 -0.01012 D17 2.95785 0.00069 -0.00356 0.00109 -0.00248 2.95536 D18 1.08507 0.00072 -0.00500 -0.00029 -0.00530 1.07976 D19 -2.96759 -0.00034 0.00044 -0.00148 -0.00103 -2.96862 D20 -0.00063 0.00041 -0.00221 -0.00029 -0.00250 -0.00314 D21 -1.87341 0.00044 -0.00365 -0.00166 -0.00532 -1.87873 D22 2.96800 0.00045 -0.00048 0.00051 0.00001 2.96801 D23 -0.48145 0.00185 -0.00186 0.00156 -0.00030 -0.48174 D24 0.00686 -0.00035 0.00229 -0.00077 0.00151 0.00838 D25 2.84060 0.00105 0.00091 0.00028 0.00121 2.84181 D26 1.48988 0.00000 0.00020 0.00071 0.00093 1.49081 D27 -1.95957 0.00140 -0.00118 0.00176 0.00062 -1.95895 D28 -1.03914 -0.00013 0.00590 0.00046 0.00635 -1.03279 D29 1.05494 0.00059 0.00559 0.00083 0.00641 1.06135 D30 3.14079 0.00010 0.00572 -0.00008 0.00562 -3.13677 D31 2.06107 -0.00116 -0.00037 -0.00127 -0.00169 2.05938 D32 -1.36499 0.00012 -0.00143 -0.00035 -0.00180 -1.36679 D33 -0.91297 -0.00012 0.00779 0.00039 0.00820 -0.90476 D34 1.72428 -0.00044 -0.00795 -0.00096 -0.00893 1.71535 D35 -1.72402 0.00092 -0.00687 0.00009 -0.00677 -1.73079 D36 -2.80165 -0.00099 -0.00288 -0.00158 -0.00447 -2.80613 D37 0.03322 0.00037 -0.00179 -0.00053 -0.00231 0.03091 D38 -0.02880 -0.00030 -0.00321 -0.00093 -0.00415 -0.03295 D39 2.80608 0.00106 -0.00212 0.00012 -0.00199 2.80409 D40 -1.54280 -0.00131 -0.00281 -0.00037 -0.00318 -1.54598 D41 1.88453 -0.00243 -0.00376 -0.00133 -0.00512 1.87941 D42 1.44639 0.00115 -0.00005 0.00011 0.00007 1.44646 D43 -1.97937 0.00247 0.00040 0.00104 0.00150 -1.97787 Item Value Threshold Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.015955 0.001800 NO RMS Displacement 0.003991 0.001200 NO Predicted change in Energy=-4.091063D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.549365 1.848164 0.301995 2 1 0 -3.128283 2.756071 0.188144 3 1 0 -3.162457 0.967205 0.469389 4 6 0 -1.221828 1.885923 0.619077 5 1 0 -0.702876 2.837518 0.730757 6 6 0 -0.422960 0.699380 0.588611 7 6 0 -0.963574 -0.505790 0.254090 8 1 0 0.656977 0.820002 0.676016 9 1 0 -0.347613 -1.376150 0.073359 10 1 0 -2.008975 -0.745498 0.416581 11 6 0 -2.422051 1.156301 -1.705737 12 6 0 -1.672941 0.016992 -1.761719 13 1 0 -2.004497 2.118158 -1.981274 14 1 0 -3.505113 1.123779 -1.719475 15 1 0 -2.125162 -0.965130 -1.791772 16 1 0 -0.630916 0.036095 -2.054875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082775 0.000000 3 H 1.086274 1.811162 0.000000 4 C 1.365402 2.139493 2.152322 0.000000 5 H 2.138266 2.486697 3.100955 1.089640 0.000000 6 C 2.433814 3.421859 2.755138 1.430735 2.161062 7 C 2.838684 3.915361 2.655401 2.433146 3.387164 8 H 3.387867 4.279553 3.827851 2.160865 2.433632 9 H 3.911035 4.982023 3.683953 3.420992 4.279413 10 H 2.651837 3.683209 2.065591 2.754085 3.826565 11 C 2.127410 2.577753 2.305458 2.716182 3.423238 12 C 2.894862 3.663678 2.845946 3.060162 3.887007 13 H 2.362858 2.525114 2.944709 2.725496 3.093025 14 H 2.350432 2.538777 2.221048 3.356051 4.097934 15 H 3.532483 4.332858 3.150040 3.841446 4.779767 16 H 3.538204 4.320445 3.694264 3.304703 3.951315 6 7 8 9 10 6 C 0.000000 7 C 1.362572 0.000000 8 H 1.090162 2.135868 0.000000 9 H 2.139857 1.081480 2.489072 0.000000 10 H 2.152373 1.084770 3.102482 1.809875 0.000000 11 C 3.077203 2.954763 3.907206 3.725827 2.879533 12 C 2.748119 2.199997 3.466395 2.657979 2.332231 13 H 3.334441 3.600760 3.978673 4.379152 3.735004 14 H 3.873892 3.606920 4.811824 4.408368 3.208639 15 H 3.366646 2.397046 4.125163 2.609086 2.222288 16 H 2.733352 2.394916 3.119446 2.569840 2.935648 11 12 13 14 15 11 C 0.000000 12 C 1.364670 0.000000 13 H 1.084178 2.138465 0.000000 14 H 1.083637 2.140938 1.819114 0.000000 15 H 2.143832 1.081652 3.091462 2.504602 0.000000 16 H 2.141244 1.082646 2.495422 3.091368 1.817813 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.120643 -1.449775 0.518708 2 1 0 0.190122 -2.483385 0.432239 3 1 0 0.151211 -0.998646 1.468744 4 6 0 -1.093779 -0.929768 -0.285607 5 1 0 -1.558126 -1.537343 -1.061848 6 6 0 -1.371219 0.473788 -0.293338 7 6 0 -0.682109 1.332813 0.509038 8 1 0 -2.028190 0.850409 -1.077558 9 1 0 -0.768000 2.405545 0.401953 10 1 0 -0.242007 1.029110 1.452860 11 6 0 1.573557 -0.418185 -0.250306 12 6 0 1.339183 0.926183 -0.258440 13 1 0 1.488113 -1.009555 -1.154973 14 1 0 2.161236 -0.886377 0.530527 15 1 0 1.702521 1.575857 0.526340 16 1 0 1.033178 1.444045 -1.158608 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3718540 3.8194961 2.4317518 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.8996416907 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\TS_pf6_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000114 -0.000073 -0.000840 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111287573620 A.U. after 11 cycles NFock= 10 Conv=0.45D-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 -0.001038550 0.005544709 0.016218147 2 1 0.000017094 -0.000005664 -0.000094645 3 1 0.000022952 0.000010574 -0.000014136 4 6 0.000179928 -0.000088869 -0.000062284 5 1 -0.000046141 0.000028416 0.000079428 6 6 -0.000011949 0.000085420 -0.000165214 7 6 0.004388660 -0.003288896 0.012567559 8 1 -0.000000757 -0.000001166 0.000126889 9 1 -0.000005770 0.000049623 -0.000002446 10 1 0.000034439 -0.000011029 -0.000154084 11 6 0.000981740 -0.005562641 -0.016189817 12 6 -0.004340598 0.003305365 -0.012469815 13 1 -0.000007218 -0.000012401 0.000069295 14 1 -0.000010227 -0.000043038 -0.000039239 15 1 -0.000055878 0.000002385 0.000089641 16 1 -0.000107728 -0.000012788 0.000040721 ------------------------------------------------------------------- Cartesian Forces: Max 0.016218147 RMS 0.004477550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015695440 RMS 0.002019426 Search for a local minimum. Step number 11 out of a maximum of 100 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 5 6 7 8 9 10 11 DE= -6.06D-06 DEPred=-4.09D-06 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 3.40D-02 DXNew= 2.2473D+00 1.0199D-01 Trust test= 1.48D+00 RLast= 3.40D-02 DXMaxT set to 1.34D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00328 0.01182 0.01466 0.02218 0.02668 Eigenvalues --- 0.02825 0.03340 0.03789 0.04368 0.04638 Eigenvalues --- 0.05269 0.05452 0.06150 0.06918 0.07881 Eigenvalues --- 0.08088 0.08791 0.09581 0.10060 0.10579 Eigenvalues --- 0.12659 0.13914 0.15344 0.15696 0.16117 Eigenvalues --- 0.18978 0.29781 0.31490 0.32936 0.33679 Eigenvalues --- 0.33852 0.33877 0.33880 0.33921 0.34017 Eigenvalues --- 0.34483 0.50898 0.51756 0.57116 0.74257 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.21451416D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.94757 -1.27746 0.31790 0.02761 -0.01562 Iteration 1 RMS(Cart)= 0.00163870 RMS(Int)= 0.00000761 Iteration 2 RMS(Cart)= 0.00000248 RMS(Int)= 0.00000734 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000734 Iteration 1 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000165 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04615 0.00000 0.00011 -0.00002 0.00009 2.04624 R2 2.05276 -0.00002 -0.00024 0.00010 -0.00014 2.05262 R3 2.58024 0.00007 -0.00016 0.00028 0.00012 2.58035 R4 4.02022 0.01570 0.00000 0.00000 0.00000 4.02022 R5 2.05912 0.00001 0.00031 -0.00016 0.00015 2.05927 R6 2.70370 0.00068 -0.00027 0.00002 -0.00026 2.70344 R7 2.57489 -0.00018 0.00016 -0.00020 -0.00003 2.57485 R8 2.06011 0.00001 0.00014 -0.00003 0.00010 2.06021 R9 5.16529 0.00348 0.00353 -0.00053 0.00298 5.16827 R10 2.04370 -0.00004 -0.00011 0.00002 -0.00009 2.04361 R11 2.04992 0.00040 0.00003 -0.00013 -0.00010 2.04982 R12 4.15739 0.00757 0.00000 0.00000 0.00001 4.15740 R13 4.19951 0.00303 -0.00727 -0.00209 -0.00937 4.19014 R14 2.57885 -0.00087 -0.00005 -0.00007 -0.00012 2.57873 R15 2.04880 -0.00003 -0.00020 0.00002 -0.00018 2.04862 R16 2.04778 0.00001 0.00018 -0.00006 0.00012 2.04790 R17 2.04403 0.00001 0.00032 -0.00013 0.00019 2.04422 R18 2.04590 -0.00048 -0.00022 -0.00011 -0.00033 2.04557 A1 1.97627 -0.00003 0.00006 0.00010 0.00015 1.97643 A2 2.11889 0.00031 0.00008 -0.00002 0.00006 2.11895 A3 1.77773 0.00037 -0.00186 0.00003 -0.00184 1.77588 A4 2.13576 -0.00017 0.00029 -0.00013 0.00017 2.13593 A5 1.48616 0.00023 -0.00026 -0.00015 -0.00041 1.48575 A6 1.74160 -0.00087 0.00079 0.00025 0.00104 1.74264 A7 2.10715 -0.00019 -0.00071 0.00034 -0.00037 2.10678 A8 2.11180 0.00047 0.00024 -0.00016 0.00009 2.11190 A9 2.04937 -0.00023 0.00068 -0.00015 0.00053 2.04990 A10 2.11439 0.00093 0.00034 -0.00002 0.00032 2.11471 A11 2.04840 -0.00032 0.00007 0.00001 0.00007 2.04848 A12 1.75113 0.00051 0.00035 -0.00012 0.00025 1.75138 A13 2.10666 -0.00048 -0.00032 0.00011 -0.00022 2.10645 A14 1.06757 0.00053 -0.00169 -0.00013 -0.00182 1.06575 A15 1.75154 -0.00019 0.00176 0.00077 0.00252 1.75405 A16 2.12571 -0.00026 -0.00012 -0.00015 -0.00028 2.12543 A17 2.14246 0.00080 0.00052 0.00024 0.00076 2.14322 A18 1.97804 -0.00018 -0.00037 0.00011 -0.00027 1.97777 A19 1.49409 0.00093 0.00290 0.00088 0.00378 1.49788 A20 1.92098 -0.00197 -0.00071 -0.00014 -0.00084 1.92014 A21 1.54517 0.00059 0.00060 -0.00024 0.00035 1.54552 A22 1.53270 0.00093 -0.00075 0.00072 -0.00004 1.53266 A23 2.11628 0.00000 0.00046 -0.00008 0.00038 2.11666 A24 2.12124 0.00023 -0.00026 -0.00005 -0.00031 2.12093 A25 1.99142 -0.00002 0.00012 0.00003 0.00014 1.99156 A26 2.12902 0.00067 -0.00097 0.00013 -0.00085 2.12817 A27 2.12317 -0.00057 0.00072 -0.00019 0.00053 2.12370 A28 1.99423 0.00022 0.00034 0.00019 0.00054 1.99477 A29 1.43114 0.00153 0.00165 0.00001 0.00168 1.43282 A30 1.38537 0.00157 -0.00076 0.00048 -0.00027 1.38510 D1 -0.03845 0.00036 0.00366 0.00005 0.00371 -0.03474 D2 -2.99090 0.00006 0.00221 -0.00019 0.00202 -2.98888 D3 -2.81517 0.00003 0.00218 0.00021 0.00240 -2.81277 D4 0.51557 -0.00028 0.00073 -0.00002 0.00070 0.51627 D5 1.88946 0.00033 0.00194 0.00025 0.00219 1.89165 D6 -1.06299 0.00002 0.00049 0.00002 0.00050 -1.06249 D7 3.10708 -0.00020 0.00052 0.00006 0.00057 3.10765 D8 0.96207 -0.00005 -0.00010 0.00028 0.00019 0.96226 D9 -1.03090 0.00005 -0.00020 0.00027 0.00006 -1.03083 D10 -1.20827 -0.00019 0.00053 0.00013 0.00066 -1.20761 D11 2.92991 -0.00003 -0.00008 0.00035 0.00027 2.93018 D12 0.93694 0.00006 -0.00018 0.00034 0.00015 0.93709 D13 0.92185 -0.00034 0.00079 -0.00002 0.00078 0.92263 D14 -1.22316 -0.00018 0.00018 0.00020 0.00039 -1.22277 D15 3.06706 -0.00009 0.00008 0.00019 0.00026 3.06733 D16 -0.01012 -0.00006 -0.00016 0.00010 -0.00006 -0.01019 D17 2.95536 0.00073 0.00033 0.00072 0.00105 2.95642 D18 1.07976 0.00076 -0.00197 -0.00012 -0.00209 1.07768 D19 -2.96862 -0.00035 -0.00142 -0.00018 -0.00161 -2.97023 D20 -0.00314 0.00043 -0.00094 0.00045 -0.00049 -0.00363 D21 -1.87873 0.00046 -0.00324 -0.00040 -0.00364 -1.88237 D22 2.96801 0.00045 -0.00003 -0.00008 -0.00010 2.96791 D23 -0.48174 0.00188 0.00001 0.00071 0.00071 -0.48103 D24 0.00838 -0.00039 -0.00058 -0.00072 -0.00129 0.00709 D25 2.84181 0.00104 -0.00054 0.00008 -0.00047 2.84134 D26 1.49081 -0.00001 0.00082 0.00014 0.00097 1.49177 D27 -1.95895 0.00142 0.00086 0.00094 0.00179 -1.95716 D28 -1.03279 -0.00015 0.00202 -0.00020 0.00182 -1.03096 D29 1.06135 0.00059 0.00240 -0.00015 0.00226 1.06361 D30 -3.13677 0.00009 0.00128 -0.00042 0.00086 -3.13591 D31 2.05938 -0.00115 -0.00079 -0.00016 -0.00092 2.05846 D32 -1.36679 0.00014 -0.00073 0.00053 -0.00018 -1.36698 D33 -0.90476 -0.00022 0.00259 -0.00031 0.00227 -0.90249 D34 1.71535 -0.00041 -0.00235 -0.00006 -0.00241 1.71295 D35 -1.73079 0.00094 -0.00193 0.00051 -0.00143 -1.73222 D36 -2.80613 -0.00101 -0.00185 -0.00051 -0.00235 -2.80848 D37 0.03091 0.00034 -0.00143 0.00006 -0.00137 0.02954 D38 -0.03295 -0.00033 -0.00078 -0.00085 -0.00163 -0.03458 D39 2.80409 0.00101 -0.00036 -0.00028 -0.00065 2.80343 D40 -1.54598 -0.00127 -0.00131 0.00007 -0.00124 -1.54722 D41 1.87941 -0.00239 -0.00179 -0.00040 -0.00217 1.87724 D42 1.44646 0.00113 0.00056 -0.00009 0.00047 1.44694 D43 -1.97787 0.00247 0.00074 0.00044 0.00115 -1.97672 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.005813 0.001800 NO RMS Displacement 0.001638 0.001200 NO Predicted change in Energy=-1.036603D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.549010 1.848082 0.301579 2 1 0 -3.127654 2.756010 0.186074 3 1 0 -3.162312 0.967263 0.468450 4 6 0 -1.221653 1.885874 0.619673 5 1 0 -0.703627 2.837771 0.733833 6 6 0 -0.422515 0.699681 0.589049 7 6 0 -0.962165 -0.505609 0.253477 8 1 0 0.657312 0.820392 0.678356 9 1 0 -0.345336 -1.375287 0.072713 10 1 0 -2.007519 -0.746518 0.414132 11 6 0 -2.422362 1.156646 -1.706342 12 6 0 -1.674273 0.016704 -1.761493 13 1 0 -2.004237 2.118106 -1.982022 14 1 0 -3.505508 1.124702 -1.719885 15 1 0 -2.128188 -0.964818 -1.789121 16 1 0 -0.632585 0.034023 -2.055306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082822 0.000000 3 H 1.086198 1.811230 0.000000 4 C 1.365463 2.139622 2.152410 0.000000 5 H 2.138169 2.486489 3.100703 1.089721 0.000000 6 C 2.433814 3.421792 2.755473 1.430599 2.161346 7 C 2.839058 3.915615 2.656353 2.433233 3.387591 8 H 3.388010 4.279594 3.828206 2.160835 2.434144 9 H 3.911351 4.982144 3.685038 3.420858 4.279639 10 H 2.652891 3.684348 2.067255 2.754872 3.827463 11 C 2.127410 2.576168 2.305019 2.717320 3.425593 12 C 2.894024 3.661848 2.844375 3.060819 3.889373 13 H 2.363159 2.523812 2.944552 2.726754 3.096025 14 H 2.350421 2.537048 2.220671 3.356919 4.099496 15 H 3.529947 4.329537 3.146265 3.840643 4.780623 16 H 3.538136 4.319533 3.693211 3.306338 3.955420 6 7 8 9 10 6 C 0.000000 7 C 1.362554 0.000000 8 H 1.090217 2.135768 0.000000 9 H 2.139638 1.081432 2.488596 0.000000 10 H 2.152748 1.084717 3.102635 1.809632 0.000000 11 C 3.078479 2.955699 3.909507 3.726897 2.879330 12 C 2.749255 2.200003 3.469159 2.658576 2.329573 13 H 3.335293 3.601006 3.980642 4.379233 3.734653 14 H 3.875134 3.608415 4.813859 4.410220 3.209278 15 H 3.366834 2.396391 4.127279 2.610263 2.217328 16 H 2.734930 2.393805 3.123318 2.568488 2.932203 11 12 13 14 15 11 C 0.000000 12 C 1.364605 0.000000 13 H 1.084082 2.138550 0.000000 14 H 1.083701 2.140751 1.819170 0.000000 15 H 2.143362 1.081753 3.091439 2.503578 0.000000 16 H 2.141346 1.082469 2.496037 3.091242 1.818067 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.116845 -1.449654 0.518693 2 1 0 0.197528 -2.482136 0.431219 3 1 0 0.154937 -0.997846 1.468341 4 6 0 -1.092322 -0.932355 -0.284635 5 1 0 -1.557242 -1.542299 -1.058786 6 6 0 -1.373076 0.470400 -0.292926 7 6 0 -0.685207 1.331910 0.507819 8 1 0 -2.032837 0.844869 -1.075908 9 1 0 -0.774145 2.404234 0.399621 10 1 0 -0.242322 1.030807 1.451111 11 6 0 1.575063 -0.414902 -0.251116 12 6 0 1.337462 0.928841 -0.257922 13 1 0 1.490431 -1.005994 -1.155926 14 1 0 2.164014 -0.882165 0.529402 15 1 0 1.698449 1.577743 0.528718 16 1 0 1.030742 1.447348 -1.157263 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3731835 3.8179155 2.4305396 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.8950674608 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\TS_pf6_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000122 -0.000160 -0.001138 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111285556368 A.U. after 12 cycles NFock= 11 Conv=0.57D-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 -0.001001509 0.005587404 0.016128166 2 1 0.000022727 -0.000009668 0.000006323 3 1 0.000021436 -0.000014450 -0.000003872 4 6 0.000014852 0.000020801 -0.000008824 5 1 -0.000017803 -0.000026489 -0.000003786 6 6 0.000024481 0.000006251 -0.000103279 7 6 0.004394776 -0.003274229 0.012569068 8 1 -0.000014684 0.000012622 0.000087637 9 1 0.000013683 0.000015692 -0.000007030 10 1 0.000027663 0.000017353 -0.000057079 11 6 0.000973787 -0.005569423 -0.016113261 12 6 -0.004429410 0.003242859 -0.012511478 13 1 0.000012506 0.000010286 0.000034634 14 1 0.000008702 -0.000017653 -0.000039913 15 1 -0.000006552 -0.000000377 0.000007979 16 1 -0.000044658 -0.000000979 0.000014716 ------------------------------------------------------------------- Cartesian Forces: Max 0.016128166 RMS 0.004469027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015713180 RMS 0.002022185 Search for a local minimum. Step number 12 out of a maximum of 100 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 5 6 7 8 9 10 11 12 DE= -2.02D-06 DEPred=-1.04D-06 R= 1.95D+00 TightC=F SS= 1.41D+00 RLast= 1.53D-02 DXNew= 2.2473D+00 4.5762D-02 Trust test= 1.95D+00 RLast= 1.53D-02 DXMaxT set to 1.34D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00318 0.01053 0.01319 0.02294 0.02555 Eigenvalues --- 0.02828 0.03365 0.03728 0.03806 0.04687 Eigenvalues --- 0.05280 0.05387 0.05917 0.07022 0.07510 Eigenvalues --- 0.08043 0.08774 0.09501 0.09894 0.10093 Eigenvalues --- 0.12551 0.14103 0.15437 0.15675 0.15733 Eigenvalues --- 0.18829 0.29745 0.31383 0.32819 0.33793 Eigenvalues --- 0.33848 0.33870 0.33880 0.33925 0.33980 Eigenvalues --- 0.34416 0.50666 0.51827 0.56907 0.73967 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.18629646D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.67815 -0.97899 0.33838 -0.00365 -0.03389 Iteration 1 RMS(Cart)= 0.00060526 RMS(Int)= 0.00000277 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000275 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04624 -0.00002 -0.00004 -0.00004 -0.00008 2.04616 R2 2.05262 0.00000 -0.00005 0.00001 -0.00003 2.05258 R3 2.58035 -0.00001 0.00015 -0.00021 -0.00006 2.58029 R4 4.02022 0.01571 0.00000 0.00000 0.00000 4.02022 R5 2.05927 -0.00003 -0.00003 -0.00009 -0.00011 2.05916 R6 2.70344 0.00076 -0.00012 0.00006 -0.00007 2.70337 R7 2.57485 -0.00019 -0.00005 0.00008 0.00002 2.57488 R8 2.06021 -0.00001 0.00002 -0.00002 0.00000 2.06021 R9 5.16827 0.00348 0.00031 0.00017 0.00047 5.16874 R10 2.04361 0.00000 -0.00012 0.00009 -0.00003 2.04358 R11 2.04982 0.00041 -0.00005 -0.00003 -0.00008 2.04973 R12 4.15740 0.00759 0.00001 0.00000 0.00000 4.15740 R13 4.19014 0.00312 -0.00298 -0.00019 -0.00317 4.18697 R14 2.57873 -0.00082 -0.00009 0.00006 -0.00003 2.57870 R15 2.04862 0.00001 -0.00007 0.00005 -0.00001 2.04860 R16 2.04790 -0.00001 0.00002 -0.00003 -0.00001 2.04789 R17 2.04422 0.00000 0.00002 -0.00002 0.00000 2.04422 R18 2.04557 -0.00044 -0.00014 0.00001 -0.00012 2.04545 A1 1.97643 -0.00003 0.00017 0.00010 0.00027 1.97670 A2 2.11895 0.00029 0.00001 -0.00005 -0.00004 2.11892 A3 1.77588 0.00044 -0.00045 0.00011 -0.00034 1.77554 A4 2.13593 -0.00018 -0.00005 -0.00012 -0.00017 2.13576 A5 1.48575 0.00026 -0.00023 -0.00003 -0.00026 1.48549 A6 1.74264 -0.00091 0.00024 0.00014 0.00037 1.74301 A7 2.10678 -0.00017 -0.00007 0.00003 -0.00004 2.10675 A8 2.11190 0.00051 -0.00007 0.00002 -0.00005 2.11184 A9 2.04990 -0.00029 0.00028 -0.00008 0.00020 2.05010 A10 2.11471 0.00093 0.00012 0.00006 0.00018 2.11489 A11 2.04848 -0.00033 0.00009 -0.00013 -0.00004 2.04843 A12 1.75138 0.00051 0.00002 -0.00004 -0.00003 1.75134 A13 2.10645 -0.00047 -0.00005 0.00010 0.00005 2.10650 A14 1.06575 0.00055 -0.00035 -0.00023 -0.00058 1.06517 A15 1.75405 -0.00022 0.00113 0.00052 0.00165 1.75570 A16 2.12543 -0.00024 -0.00018 -0.00004 -0.00022 2.12521 A17 2.14322 0.00078 0.00021 0.00002 0.00024 2.14345 A18 1.97777 -0.00017 0.00014 -0.00001 0.00014 1.97791 A19 1.49788 0.00089 0.00119 0.00036 0.00155 1.49942 A20 1.92014 -0.00193 -0.00025 0.00001 -0.00024 1.91990 A21 1.54552 0.00060 -0.00032 -0.00015 -0.00046 1.54506 A22 1.53266 0.00090 0.00040 0.00028 0.00069 1.53335 A23 2.11666 -0.00002 0.00009 -0.00005 0.00003 2.11669 A24 2.12093 0.00024 -0.00015 0.00001 -0.00014 2.12079 A25 1.99156 -0.00002 0.00013 0.00000 0.00013 1.99169 A26 2.12817 0.00072 -0.00005 -0.00002 -0.00007 2.12810 A27 2.12370 -0.00059 0.00012 -0.00005 0.00007 2.12377 A28 1.99477 0.00020 -0.00001 0.00007 0.00006 1.99483 A29 1.43282 0.00152 0.00030 -0.00019 0.00011 1.43292 A30 1.38510 0.00155 0.00006 0.00014 0.00020 1.38530 D1 -0.03474 0.00029 0.00129 -0.00036 0.00093 -0.03381 D2 -2.98888 0.00001 0.00038 -0.00019 0.00020 -2.98868 D3 -2.81277 0.00001 0.00078 -0.00012 0.00066 -2.81212 D4 0.51627 -0.00027 -0.00013 0.00005 -0.00007 0.51620 D5 1.89165 0.00031 0.00090 -0.00015 0.00076 1.89241 D6 -1.06249 0.00003 0.00000 0.00002 0.00003 -1.06247 D7 3.10765 -0.00021 0.00009 0.00006 0.00015 3.10780 D8 0.96226 -0.00005 0.00019 0.00017 0.00036 0.96261 D9 -1.03083 0.00005 0.00005 0.00018 0.00024 -1.03060 D10 -1.20761 -0.00019 0.00023 0.00015 0.00038 -1.20723 D11 2.93018 -0.00003 0.00032 0.00027 0.00059 2.93077 D12 0.93709 0.00007 0.00019 0.00028 0.00047 0.93756 D13 0.92263 -0.00034 0.00015 0.00002 0.00017 0.92280 D14 -1.22277 -0.00018 0.00024 0.00014 0.00038 -1.22239 D15 3.06733 -0.00008 0.00011 0.00015 0.00026 3.06759 D16 -0.01019 -0.00005 0.00008 0.00020 0.00028 -0.00991 D17 2.95642 0.00072 0.00104 0.00044 0.00148 2.95790 D18 1.07768 0.00079 -0.00033 -0.00011 -0.00044 1.07724 D19 -2.97023 -0.00034 -0.00076 0.00035 -0.00040 -2.97064 D20 -0.00363 0.00043 0.00020 0.00060 0.00079 -0.00284 D21 -1.88237 0.00051 -0.00117 0.00005 -0.00112 -1.88350 D22 2.96791 0.00045 -0.00001 0.00000 -0.00001 2.96789 D23 -0.48103 0.00188 0.00073 -0.00011 0.00061 -0.48041 D24 0.00709 -0.00037 -0.00101 -0.00023 -0.00124 0.00585 D25 2.84134 0.00106 -0.00028 -0.00034 -0.00062 2.84072 D26 1.49177 -0.00002 0.00027 0.00025 0.00052 1.49230 D27 -1.95716 0.00141 0.00101 0.00014 0.00115 -1.95601 D28 -1.03096 -0.00016 0.00029 0.00004 0.00033 -1.03063 D29 1.06361 0.00058 0.00046 0.00016 0.00061 1.06422 D30 -3.13591 0.00010 -0.00017 0.00002 -0.00015 -3.13606 D31 2.05846 -0.00116 -0.00040 -0.00002 -0.00043 2.05804 D32 -1.36698 0.00013 0.00022 -0.00013 0.00009 -1.36688 D33 -0.90249 -0.00024 0.00010 0.00019 0.00030 -0.90219 D34 1.71295 -0.00042 -0.00043 0.00023 -0.00021 1.71274 D35 -1.73222 0.00093 -0.00016 0.00020 0.00004 -1.73218 D36 -2.80848 -0.00099 -0.00096 0.00002 -0.00095 -2.80942 D37 0.02954 0.00036 -0.00069 -0.00001 -0.00070 0.02884 D38 -0.03458 -0.00034 -0.00070 -0.00014 -0.00084 -0.03542 D39 2.80343 0.00100 -0.00043 -0.00017 -0.00060 2.80284 D40 -1.54722 -0.00124 -0.00017 -0.00026 -0.00043 -1.54765 D41 1.87724 -0.00236 -0.00045 -0.00022 -0.00066 1.87657 D42 1.44694 0.00111 0.00013 -0.00014 -0.00002 1.44691 D43 -1.97672 0.00246 0.00037 -0.00018 0.00018 -1.97653 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002925 0.001800 NO RMS Displacement 0.000605 0.001200 YES Predicted change in Energy=-2.031782D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.548765 1.848148 0.301443 2 1 0 -3.127335 2.756043 0.185696 3 1 0 -3.161876 0.967216 0.468297 4 6 0 -1.221467 1.885999 0.619636 5 1 0 -0.703709 2.837894 0.734457 6 6 0 -0.422362 0.699823 0.589095 7 6 0 -0.961719 -0.505528 0.253224 8 1 0 0.657350 0.820461 0.679904 9 1 0 -0.344505 -1.374948 0.072620 10 1 0 -2.007131 -0.746640 0.412891 11 6 0 -2.422726 1.156622 -1.706486 12 6 0 -1.674898 0.016518 -1.761435 13 1 0 -2.004248 2.118035 -1.981765 14 1 0 -3.505864 1.124797 -1.720526 15 1 0 -2.129097 -0.964887 -1.788607 16 1 0 -0.633280 0.033470 -2.055276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082780 0.000000 3 H 1.086180 1.811342 0.000000 4 C 1.365430 2.139536 2.152267 0.000000 5 H 2.138067 2.486323 3.100462 1.089662 0.000000 6 C 2.433719 3.421645 2.755182 1.430564 2.161396 7 C 2.839160 3.915648 2.656298 2.433337 3.387717 8 H 3.388000 4.279551 3.827897 2.160776 2.434233 9 H 3.911453 4.982169 3.685087 3.420827 4.279613 10 H 2.653057 3.684462 2.067318 2.755140 3.827688 11 C 2.127410 2.575845 2.304756 2.717694 3.426354 12 C 2.893782 3.661405 2.843700 3.061055 3.890096 13 H 2.362705 2.523146 2.944026 2.726513 3.096362 14 H 2.351092 2.537308 2.221285 3.357716 4.100454 15 H 3.529532 4.328934 3.145357 3.840700 4.781080 16 H 3.537833 4.319105 3.692438 3.306506 3.956307 6 7 8 9 10 6 C 0.000000 7 C 1.362567 0.000000 8 H 1.090218 2.135811 0.000000 9 H 2.139505 1.081416 2.488439 0.000000 10 H 2.152858 1.084672 3.102670 1.809663 0.000000 11 C 3.078931 2.955968 3.910847 3.727340 2.878695 12 C 2.749681 2.200002 3.470712 2.658924 2.328193 13 H 3.335118 3.600712 3.981492 4.379060 3.733731 14 H 3.875944 3.609200 4.815292 4.411154 3.209353 15 H 3.367146 2.396425 4.128595 2.610954 2.215649 16 H 2.735181 2.393233 3.125107 2.568068 2.930510 11 12 13 14 15 11 C 0.000000 12 C 1.364589 0.000000 13 H 1.084074 2.138549 0.000000 14 H 1.083696 2.140652 1.819236 0.000000 15 H 2.143306 1.081753 3.091489 2.503378 0.000000 16 H 2.141317 1.082404 2.496071 3.091082 1.818047 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.116268 -1.449534 0.518687 2 1 0 0.198592 -2.481816 0.431101 3 1 0 0.155569 -0.997318 1.468104 4 6 0 -1.092213 -0.932767 -0.284360 5 1 0 -1.557572 -1.543215 -1.057765 6 6 0 -1.373492 0.469848 -0.292699 7 6 0 -0.685572 1.331940 0.507396 8 1 0 -2.034805 0.843719 -1.074659 9 1 0 -0.775263 2.404140 0.398761 10 1 0 -0.241425 1.031445 1.450238 11 6 0 1.575406 -0.414521 -0.251288 12 6 0 1.337338 0.929124 -0.257837 13 1 0 1.490184 -1.005636 -1.156019 14 1 0 2.165147 -0.881488 0.528804 15 1 0 1.698096 1.577935 0.528984 16 1 0 1.030277 1.447699 -1.156943 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3738280 3.8173585 2.4300899 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.8944330416 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\TS_pf6_optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000064 -0.000085 -0.000156 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111285203461 A.U. after 11 cycles NFock= 10 Conv=0.88D-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 -0.001030220 0.005575216 0.016103237 2 1 -0.000002072 0.000001890 0.000019854 3 1 -0.000002210 -0.000015468 -0.000005659 4 6 -0.000000885 0.000013357 0.000018796 5 1 0.000012873 -0.000007611 -0.000025036 6 6 0.000034707 -0.000037657 -0.000029692 7 6 0.004425575 -0.003226071 0.012557675 8 1 -0.000009524 0.000010388 0.000041894 9 1 0.000008241 -0.000003055 -0.000004123 10 1 0.000017582 0.000011232 -0.000013291 11 6 0.000994041 -0.005572642 -0.016108054 12 6 -0.004441978 0.003244223 -0.012540512 13 1 0.000006304 0.000010717 0.000005143 14 1 0.000007326 -0.000000296 -0.000010316 15 1 -0.000008183 -0.000005231 -0.000013882 16 1 -0.000011577 0.000001008 0.000003968 ------------------------------------------------------------------- Cartesian Forces: Max 0.016108054 RMS 0.004467915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015715356 RMS 0.002023513 Search for a local minimum. Step number 13 out of a maximum of 100 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 5 6 7 8 9 10 11 12 13 DE= -3.53D-07 DEPred=-2.03D-07 R= 1.74D+00 Trust test= 1.74D+00 RLast= 5.72D-03 DXMaxT set to 1.34D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00311 0.01113 0.01320 0.02142 0.02432 Eigenvalues --- 0.02794 0.02885 0.03363 0.03794 0.04514 Eigenvalues --- 0.05274 0.05407 0.05882 0.06835 0.07149 Eigenvalues --- 0.07971 0.08733 0.09246 0.09562 0.10099 Eigenvalues --- 0.12368 0.14022 0.15247 0.15703 0.15833 Eigenvalues --- 0.19153 0.29762 0.31366 0.32683 0.33688 Eigenvalues --- 0.33844 0.33877 0.33881 0.33930 0.34023 Eigenvalues --- 0.34368 0.50852 0.52289 0.56975 0.73798 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.18074215D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.48073 -0.43381 -0.22851 0.25392 -0.07232 Iteration 1 RMS(Cart)= 0.00027852 RMS(Int)= 0.00000180 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000180 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04616 0.00000 -0.00005 0.00003 -0.00002 2.04613 R2 2.05258 0.00001 0.00003 0.00002 0.00005 2.05263 R3 2.58029 0.00004 0.00001 0.00004 0.00005 2.58034 R4 4.02022 0.01572 0.00000 0.00000 0.00000 4.02022 R5 2.05916 0.00000 -0.00011 0.00006 -0.00005 2.05912 R6 2.70337 0.00080 0.00002 0.00001 0.00002 2.70340 R7 2.57488 -0.00022 -0.00003 -0.00001 -0.00004 2.57484 R8 2.06021 0.00000 -0.00002 0.00000 -0.00002 2.06019 R9 5.16874 0.00349 -0.00015 0.00040 0.00026 5.16900 R10 2.04358 0.00001 0.00001 0.00001 0.00002 2.04360 R11 2.04973 0.00042 -0.00005 -0.00001 -0.00006 2.04967 R12 4.15740 0.00761 0.00000 0.00000 0.00000 4.15740 R13 4.18697 0.00315 -0.00080 0.00014 -0.00066 4.18631 R14 2.57870 -0.00081 -0.00001 0.00002 0.00000 2.57870 R15 2.04860 0.00001 0.00002 0.00002 0.00004 2.04865 R16 2.04789 -0.00001 -0.00003 0.00000 -0.00004 2.04785 R17 2.04422 0.00000 -0.00005 0.00004 -0.00001 2.04421 R18 2.04545 -0.00042 -0.00003 0.00001 -0.00002 2.04542 A1 1.97670 -0.00004 0.00012 -0.00003 0.00009 1.97679 A2 2.11892 0.00030 -0.00003 0.00003 -0.00001 2.11891 A3 1.77554 0.00046 0.00013 0.00000 0.00013 1.77567 A4 2.13576 -0.00017 -0.00013 0.00002 -0.00011 2.13565 A5 1.48549 0.00027 -0.00007 -0.00006 -0.00013 1.48536 A6 1.74301 -0.00093 0.00005 0.00001 0.00006 1.74308 A7 2.10675 -0.00016 0.00011 -0.00003 0.00008 2.10683 A8 2.11184 0.00052 -0.00006 0.00007 0.00000 2.11184 A9 2.05010 -0.00031 -0.00002 -0.00006 -0.00008 2.05002 A10 2.11489 0.00092 0.00004 -0.00006 -0.00001 2.11488 A11 2.04843 -0.00032 -0.00004 -0.00001 -0.00004 2.04839 A12 1.75134 0.00050 -0.00002 -0.00006 -0.00009 1.75125 A13 2.10650 -0.00047 0.00007 0.00007 0.00014 2.10664 A14 1.06517 0.00056 -0.00011 -0.00017 -0.00028 1.06490 A15 1.75570 -0.00025 0.00057 0.00030 0.00087 1.75658 A16 2.12521 -0.00023 -0.00010 0.00001 -0.00009 2.12512 A17 2.14345 0.00077 0.00007 -0.00004 0.00003 2.14348 A18 1.97791 -0.00019 0.00011 -0.00001 0.00010 1.97801 A19 1.49942 0.00088 0.00046 0.00013 0.00060 1.50002 A20 1.91990 -0.00191 -0.00002 0.00003 0.00001 1.91991 A21 1.54506 0.00063 -0.00024 -0.00006 -0.00029 1.54476 A22 1.53335 0.00086 0.00040 -0.00005 0.00035 1.53370 A23 2.11669 -0.00003 -0.00006 0.00002 -0.00004 2.11665 A24 2.12079 0.00026 -0.00002 0.00001 -0.00001 2.12078 A25 1.99169 -0.00003 0.00004 0.00000 0.00004 1.99173 A26 2.12810 0.00071 0.00009 -0.00009 0.00000 2.12810 A27 2.12377 -0.00059 -0.00007 0.00007 0.00000 2.12377 A28 1.99483 0.00020 0.00000 0.00000 0.00000 1.99483 A29 1.43292 0.00153 -0.00011 -0.00015 -0.00027 1.43265 A30 1.38530 0.00155 0.00018 -0.00002 0.00015 1.38545 D1 -0.03381 0.00028 -0.00012 -0.00019 -0.00031 -0.03412 D2 -2.98868 0.00001 -0.00025 -0.00006 -0.00030 -2.98899 D3 -2.81212 0.00000 -0.00002 -0.00022 -0.00024 -2.81236 D4 0.51620 -0.00027 -0.00014 -0.00009 -0.00023 0.51596 D5 1.89241 0.00030 0.00006 -0.00017 -0.00011 1.89230 D6 -1.06247 0.00003 -0.00007 -0.00004 -0.00010 -1.06257 D7 3.10780 -0.00021 0.00015 0.00001 0.00016 3.10796 D8 0.96261 -0.00005 0.00032 0.00001 0.00033 0.96294 D9 -1.03060 0.00006 0.00028 0.00001 0.00029 -1.03031 D10 -1.20723 -0.00020 0.00025 -0.00003 0.00022 -1.20701 D11 2.93077 -0.00004 0.00043 -0.00004 0.00039 2.93116 D12 0.93756 0.00006 0.00039 -0.00004 0.00035 0.93791 D13 0.92280 -0.00034 0.00012 -0.00002 0.00009 0.92289 D14 -1.22239 -0.00018 0.00029 -0.00003 0.00026 -1.22213 D15 3.06759 -0.00008 0.00025 -0.00003 0.00023 3.06781 D16 -0.00991 -0.00005 0.00014 0.00020 0.00034 -0.00957 D17 2.95790 0.00070 0.00064 0.00028 0.00092 2.95882 D18 1.07724 0.00080 -0.00001 -0.00003 -0.00004 1.07720 D19 -2.97064 -0.00033 0.00000 0.00033 0.00033 -2.97031 D20 -0.00284 0.00042 0.00051 0.00041 0.00091 -0.00192 D21 -1.88350 0.00052 -0.00014 0.00010 -0.00005 -1.88354 D22 2.96789 0.00045 0.00000 -0.00006 -0.00006 2.96784 D23 -0.48041 0.00187 0.00033 -0.00020 0.00013 -0.48028 D24 0.00585 -0.00035 -0.00051 -0.00013 -0.00064 0.00521 D25 2.84072 0.00107 -0.00017 -0.00027 -0.00045 2.84028 D26 1.49230 -0.00002 0.00013 0.00011 0.00024 1.49254 D27 -1.95601 0.00140 0.00047 -0.00004 0.00043 -1.95558 D28 -1.03063 -0.00015 -0.00002 0.00009 0.00007 -1.03056 D29 1.06422 0.00058 0.00006 0.00008 0.00014 1.06436 D30 -3.13606 0.00011 -0.00015 0.00002 -0.00013 -3.13619 D31 2.05804 -0.00116 -0.00013 0.00012 -0.00002 2.05801 D32 -1.36688 0.00013 0.00014 -0.00001 0.00013 -1.36676 D33 -0.90219 -0.00024 -0.00010 0.00011 0.00000 -0.90219 D34 1.71274 -0.00044 0.00005 0.00011 0.00016 1.71290 D35 -1.73218 0.00091 0.00015 -0.00001 0.00014 -1.73204 D36 -2.80942 -0.00098 -0.00030 0.00008 -0.00022 -2.80965 D37 0.02884 0.00038 -0.00019 -0.00005 -0.00024 0.02860 D38 -0.03542 -0.00033 -0.00043 0.00015 -0.00029 -0.03571 D39 2.80284 0.00102 -0.00033 0.00002 -0.00030 2.80253 D40 -1.54765 -0.00124 -0.00006 -0.00011 -0.00017 -1.54782 D41 1.87657 -0.00236 -0.00015 0.00000 -0.00015 1.87642 D42 1.44691 0.00112 -0.00011 -0.00003 -0.00014 1.44678 D43 -1.97653 0.00247 0.00000 -0.00016 -0.00015 -1.97669 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001706 0.001800 YES RMS Displacement 0.000279 0.001200 YES Predicted change in Energy=-1.093308D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0828 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0862 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3654 -DE/DX = 0.0 ! ! R4 R(1,11) 2.1274 -DE/DX = 0.0157 ! ! R5 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4306 -DE/DX = 0.0008 ! ! R7 R(6,7) 1.3626 -DE/DX = -0.0002 ! ! R8 R(6,8) 1.0902 -DE/DX = 0.0 ! ! R9 R(6,16) 2.7352 -DE/DX = 0.0035 ! ! R10 R(7,9) 1.0814 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0847 -DE/DX = 0.0004 ! ! R12 R(7,12) 2.2 -DE/DX = 0.0076 ! ! R13 R(10,15) 2.2156 -DE/DX = 0.0031 ! ! R14 R(11,12) 1.3646 -DE/DX = -0.0008 ! ! R15 R(11,13) 1.0841 -DE/DX = 0.0 ! ! R16 R(11,14) 1.0837 -DE/DX = 0.0 ! ! R17 R(12,15) 1.0818 -DE/DX = 0.0 ! ! R18 R(12,16) 1.0824 -DE/DX = -0.0004 ! ! A1 A(2,1,3) 113.2565 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.4049 -DE/DX = 0.0003 ! ! A3 A(2,1,11) 101.731 -DE/DX = 0.0005 ! ! A4 A(3,1,4) 122.3701 -DE/DX = -0.0002 ! ! A5 A(3,1,11) 85.1124 -DE/DX = 0.0003 ! ! A6 A(4,1,11) 99.8673 -DE/DX = -0.0009 ! ! A7 A(1,4,5) 120.7076 -DE/DX = -0.0002 ! ! A8 A(1,4,6) 120.9998 -DE/DX = 0.0005 ! ! A9 A(5,4,6) 117.4623 -DE/DX = -0.0003 ! ! A10 A(4,6,7) 121.1744 -DE/DX = 0.0009 ! ! A11 A(4,6,8) 117.3666 -DE/DX = -0.0003 ! ! A12 A(4,6,16) 100.3446 -DE/DX = 0.0005 ! ! A13 A(7,6,8) 120.6934 -DE/DX = -0.0005 ! ! A14 A(7,6,16) 61.0299 -DE/DX = 0.0006 ! ! A15 A(8,6,16) 100.5945 -DE/DX = -0.0002 ! ! A16 A(6,7,9) 121.7655 -DE/DX = -0.0002 ! ! A17 A(6,7,10) 122.8109 -DE/DX = 0.0008 ! ! A18 A(9,7,10) 113.3258 -DE/DX = -0.0002 ! ! A19 A(7,10,15) 85.9106 -DE/DX = 0.0009 ! ! A20 A(1,11,12) 110.0022 -DE/DX = -0.0019 ! ! A21 A(1,11,13) 88.5252 -DE/DX = 0.0006 ! ! A22 A(1,11,14) 87.8543 -DE/DX = 0.0009 ! ! A23 A(12,11,13) 121.2775 -DE/DX = 0.0 ! ! A24 A(12,11,14) 121.5125 -DE/DX = 0.0003 ! ! A25 A(13,11,14) 114.1156 -DE/DX = 0.0 ! ! A26 A(11,12,15) 121.9312 -DE/DX = 0.0007 ! ! A27 A(11,12,16) 121.6831 -DE/DX = -0.0006 ! ! A28 A(15,12,16) 114.2954 -DE/DX = 0.0002 ! ! A29 A(10,15,12) 82.1005 -DE/DX = 0.0015 ! ! A30 A(6,16,12) 79.3718 -DE/DX = 0.0015 ! ! D1 D(2,1,4,5) -1.9372 -DE/DX = 0.0003 ! ! D2 D(2,1,4,6) -171.239 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -161.1224 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 29.5758 -DE/DX = -0.0003 ! ! D5 D(11,1,4,5) 108.4269 -DE/DX = 0.0003 ! ! D6 D(11,1,4,6) -60.8749 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) 178.0638 -DE/DX = -0.0002 ! ! D8 D(2,1,11,13) 55.1538 -DE/DX = 0.0 ! ! D9 D(2,1,11,14) -59.0489 -DE/DX = 0.0001 ! ! D10 D(3,1,11,12) -69.1691 -DE/DX = -0.0002 ! ! D11 D(3,1,11,13) 167.9209 -DE/DX = 0.0 ! ! D12 D(3,1,11,14) 53.7182 -DE/DX = 0.0001 ! ! D13 D(4,1,11,12) 52.8725 -DE/DX = -0.0003 ! ! D14 D(4,1,11,13) -70.0376 -DE/DX = -0.0002 ! ! D15 D(4,1,11,14) 175.7597 -DE/DX = -0.0001 ! ! D16 D(1,4,6,7) -0.5676 -DE/DX = -0.0001 ! ! D17 D(1,4,6,8) 169.475 -DE/DX = 0.0007 ! ! D18 D(1,4,6,16) 61.7211 -DE/DX = 0.0008 ! ! D19 D(5,4,6,7) -170.205 -DE/DX = -0.0003 ! ! D20 D(5,4,6,8) -0.1625 -DE/DX = 0.0004 ! ! D21 D(5,4,6,16) -107.9164 -DE/DX = 0.0005 ! ! D22 D(4,6,7,9) 170.0477 -DE/DX = 0.0004 ! ! D23 D(4,6,7,10) -27.5257 -DE/DX = 0.0019 ! ! D24 D(8,6,7,9) 0.3349 -DE/DX = -0.0004 ! ! D25 D(8,6,7,10) 162.7614 -DE/DX = 0.0011 ! ! D26 D(16,6,7,9) 85.5023 -DE/DX = 0.0 ! ! D27 D(16,6,7,10) -112.0711 -DE/DX = 0.0014 ! ! D28 D(4,6,16,12) -59.051 -DE/DX = -0.0002 ! ! D29 D(7,6,16,12) 60.9754 -DE/DX = 0.0006 ! ! D30 D(8,6,16,12) -179.683 -DE/DX = 0.0001 ! ! D31 D(6,7,10,15) 117.9168 -DE/DX = -0.0012 ! ! D32 D(9,7,10,15) -78.3166 -DE/DX = 0.0001 ! ! D33 D(7,10,15,12) -51.6917 -DE/DX = -0.0002 ! ! D34 D(1,11,12,15) 98.1329 -DE/DX = -0.0004 ! ! D35 D(1,11,12,16) -99.2468 -DE/DX = 0.0009 ! ! D36 D(13,11,12,15) -160.968 -DE/DX = -0.001 ! ! D37 D(13,11,12,16) 1.6522 -DE/DX = 0.0004 ! ! D38 D(14,11,12,15) -2.0295 -DE/DX = -0.0003 ! ! D39 D(14,11,12,16) 160.5907 -DE/DX = 0.001 ! ! D40 D(11,12,15,10) -88.6741 -DE/DX = -0.0012 ! ! D41 D(16,12,15,10) 107.5196 -DE/DX = -0.0024 ! ! D42 D(11,12,16,6) 82.902 -DE/DX = 0.0011 ! ! D43 D(15,12,16,6) -113.2471 -DE/DX = 0.0025 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.548765 1.848148 0.301443 2 1 0 -3.127335 2.756043 0.185696 3 1 0 -3.161876 0.967216 0.468297 4 6 0 -1.221467 1.885999 0.619636 5 1 0 -0.703709 2.837894 0.734457 6 6 0 -0.422362 0.699823 0.589095 7 6 0 -0.961719 -0.505528 0.253224 8 1 0 0.657350 0.820461 0.679904 9 1 0 -0.344505 -1.374948 0.072620 10 1 0 -2.007131 -0.746640 0.412891 11 6 0 -2.422726 1.156622 -1.706486 12 6 0 -1.674898 0.016518 -1.761435 13 1 0 -2.004248 2.118035 -1.981765 14 1 0 -3.505864 1.124797 -1.720526 15 1 0 -2.129097 -0.964887 -1.788607 16 1 0 -0.633280 0.033470 -2.055276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082780 0.000000 3 H 1.086180 1.811342 0.000000 4 C 1.365430 2.139536 2.152267 0.000000 5 H 2.138067 2.486323 3.100462 1.089662 0.000000 6 C 2.433719 3.421645 2.755182 1.430564 2.161396 7 C 2.839160 3.915648 2.656298 2.433337 3.387717 8 H 3.388000 4.279551 3.827897 2.160776 2.434233 9 H 3.911453 4.982169 3.685087 3.420827 4.279613 10 H 2.653057 3.684462 2.067318 2.755140 3.827688 11 C 2.127410 2.575845 2.304756 2.717694 3.426354 12 C 2.893782 3.661405 2.843700 3.061055 3.890096 13 H 2.362705 2.523146 2.944026 2.726513 3.096362 14 H 2.351092 2.537308 2.221285 3.357716 4.100454 15 H 3.529532 4.328934 3.145357 3.840700 4.781080 16 H 3.537833 4.319105 3.692438 3.306506 3.956307 6 7 8 9 10 6 C 0.000000 7 C 1.362567 0.000000 8 H 1.090218 2.135811 0.000000 9 H 2.139505 1.081416 2.488439 0.000000 10 H 2.152858 1.084672 3.102670 1.809663 0.000000 11 C 3.078931 2.955968 3.910847 3.727340 2.878695 12 C 2.749681 2.200002 3.470712 2.658924 2.328193 13 H 3.335118 3.600712 3.981492 4.379060 3.733731 14 H 3.875944 3.609200 4.815292 4.411154 3.209353 15 H 3.367146 2.396425 4.128595 2.610954 2.215649 16 H 2.735181 2.393233 3.125107 2.568068 2.930510 11 12 13 14 15 11 C 0.000000 12 C 1.364589 0.000000 13 H 1.084074 2.138549 0.000000 14 H 1.083696 2.140652 1.819236 0.000000 15 H 2.143306 1.081753 3.091489 2.503378 0.000000 16 H 2.141317 1.082404 2.496071 3.091082 1.818047 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.116268 -1.449534 0.518687 2 1 0 0.198592 -2.481816 0.431101 3 1 0 0.155569 -0.997318 1.468104 4 6 0 -1.092213 -0.932767 -0.284360 5 1 0 -1.557572 -1.543215 -1.057765 6 6 0 -1.373492 0.469848 -0.292699 7 6 0 -0.685572 1.331940 0.507396 8 1 0 -2.034805 0.843719 -1.074659 9 1 0 -0.775263 2.404140 0.398761 10 1 0 -0.241425 1.031445 1.450238 11 6 0 1.575406 -0.414521 -0.251288 12 6 0 1.337338 0.929124 -0.257837 13 1 0 1.490184 -1.005636 -1.156019 14 1 0 2.165147 -0.881488 0.528804 15 1 0 1.698096 1.577935 0.528984 16 1 0 1.030277 1.447699 -1.156943 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3738280 3.8173585 2.4300899 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05936 -0.95596 -0.93104 -0.80535 -0.75234 Alpha occ. eigenvalues -- -0.65869 -0.62039 -0.58886 -0.53433 -0.51436 Alpha occ. eigenvalues -- -0.50511 -0.46115 -0.45807 -0.43964 -0.42885 Alpha occ. eigenvalues -- -0.33473 -0.32685 Alpha virt. eigenvalues -- 0.01611 0.03546 0.09516 0.17982 0.19491 Alpha virt. eigenvalues -- 0.20994 0.21363 0.21663 0.21945 0.22294 Alpha virt. eigenvalues -- 0.22867 0.23622 0.23680 0.23924 0.24563 Alpha virt. eigenvalues -- 0.24585 0.24917 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05936 -0.95596 -0.93104 -0.80535 -0.75234 1 1 C 1S 0.35753 -0.06007 0.47466 0.35931 -0.04348 2 1PX -0.05786 0.11808 -0.06490 0.08422 0.16408 3 1PY 0.08892 -0.01888 -0.01843 -0.07080 0.00454 4 1PZ -0.06080 0.03321 -0.06444 0.12501 0.05100 5 2 H 1S 0.12455 -0.00171 0.22414 0.21391 0.00928 6 3 H 1S 0.16572 0.00570 0.17129 0.23425 0.03415 7 4 C 1S 0.41885 -0.27536 0.31438 -0.28132 -0.17347 8 1PX 0.07747 0.03474 0.11999 0.18456 -0.01119 9 1PY 0.07687 -0.07348 -0.18091 -0.16605 0.11895 10 1PZ 0.06187 -0.00911 0.06922 0.18112 -0.01655 11 5 H 1S 0.13857 -0.11054 0.14393 -0.19297 -0.10871 12 6 C 1S 0.41483 -0.32415 -0.27516 -0.27085 0.18534 13 1PX 0.09850 -0.00482 -0.04205 0.10490 -0.04528 14 1PY -0.04394 0.04453 -0.22252 0.23358 0.10553 15 1PZ 0.06181 -0.02131 -0.06649 0.18063 -0.00156 16 7 C 1S 0.34511 -0.14426 -0.46253 0.36706 0.02525 17 1PX -0.02050 0.10333 0.04894 0.04652 -0.15072 18 1PY -0.10612 0.06384 0.00320 0.09717 -0.05358 19 1PZ -0.05898 0.04587 0.06080 0.11972 -0.06457 20 8 H 1S 0.13694 -0.13234 -0.12685 -0.18738 0.12262 21 9 H 1S 0.11839 -0.04135 -0.22051 0.21673 -0.01417 22 10 H 1S 0.16083 -0.02501 -0.17255 0.23517 -0.05390 23 11 C 1S 0.28231 0.51630 0.06229 -0.11072 0.40827 24 1PX -0.05664 0.01241 -0.01936 -0.03451 0.08284 25 1PY 0.05353 0.14625 -0.10045 -0.09657 -0.27277 26 1PZ 0.01299 -0.00329 0.01203 0.06171 -0.00124 27 12 C 1S 0.27521 0.49711 -0.15711 -0.13365 -0.40722 28 1PX -0.03162 0.06679 0.03528 -0.06145 0.02659 29 1PY -0.07394 -0.14587 -0.05915 0.06343 -0.28515 30 1PZ 0.01263 -0.00298 -0.00799 0.05818 -0.00126 31 13 H 1S 0.12172 0.19995 0.05981 -0.04822 0.27326 32 14 H 1S 0.11651 0.21370 0.05601 -0.00482 0.29060 33 15 H 1S 0.11297 0.19983 -0.09469 -0.01997 -0.29196 34 16 H 1S 0.11820 0.18605 -0.09666 -0.06112 -0.27317 6 7 8 9 10 O O O O O Eigenvalues -- -0.65869 -0.62039 -0.58886 -0.53433 -0.51436 1 1 C 1S -0.24095 -0.06530 -0.01270 0.00427 -0.04175 2 1PX -0.17178 -0.04779 0.10083 -0.25760 0.00575 3 1PY 0.08092 0.35108 -0.08137 0.00131 -0.02836 4 1PZ -0.25772 0.14957 0.15153 -0.29044 -0.17841 5 2 H 1S -0.18631 -0.26758 0.05889 -0.04335 0.01650 6 3 H 1S -0.24678 0.14858 0.09947 -0.22863 -0.14158 7 4 C 1S 0.27878 0.00614 0.03009 0.02037 0.00669 8 1PX -0.03667 0.06234 -0.20723 0.22172 0.10828 9 1PY -0.17488 0.31989 -0.00653 -0.24562 0.04492 10 1PZ -0.12283 0.22517 -0.14392 0.17828 0.02721 11 5 H 1S 0.25948 -0.23550 0.14697 -0.05325 -0.06551 12 6 C 1S -0.27775 -0.00160 0.02042 0.01476 0.02658 13 1PX 0.09893 0.18253 -0.18563 0.10804 0.16750 14 1PY -0.13845 -0.27191 -0.07954 0.31199 0.00733 15 1PZ 0.11702 0.23365 -0.13848 0.17478 0.10208 16 7 C 1S 0.24320 -0.05731 -0.00471 0.00456 -0.02276 17 1PX 0.12862 0.09017 0.06341 -0.23931 0.00011 18 1PY 0.15508 -0.33361 0.11965 -0.09013 -0.14717 19 1PZ 0.24691 0.16127 0.15220 -0.29500 -0.13591 20 8 H 1S -0.25295 -0.24343 0.13583 -0.05664 -0.11410 21 9 H 1S 0.19543 -0.25897 0.06501 -0.03367 -0.10356 22 10 H 1S 0.24012 0.15430 0.10400 -0.23576 -0.07387 23 11 C 1S 0.14786 -0.00552 -0.00321 0.02333 -0.01758 24 1PX 0.04468 -0.01580 0.19983 0.08070 0.19600 25 1PY -0.08937 0.07774 -0.00891 0.22615 -0.52348 26 1PZ -0.05670 0.13646 0.43089 0.21112 0.03426 27 12 C 1S -0.14434 -0.02182 -0.00427 0.02329 -0.01192 28 1PX -0.00688 0.01072 0.18090 0.15641 -0.00202 29 1PY -0.10333 -0.08747 0.07971 -0.18203 0.55937 30 1PZ 0.03433 0.13805 0.42969 0.21830 0.04844 31 13 H 1S 0.13110 -0.11171 -0.24240 -0.19959 0.17343 32 14 H 1S 0.07377 0.03094 0.28249 0.06358 0.25027 33 15 H 1S -0.08321 0.02089 0.28014 0.06577 0.26193 34 16 H 1S -0.11881 -0.12210 -0.24224 -0.20414 0.16350 11 12 13 14 15 O O O O O Eigenvalues -- -0.50511 -0.46115 -0.45807 -0.43964 -0.42885 1 1 C 1S 0.04496 -0.04642 -0.00562 -0.00736 0.00398 2 1PX -0.17139 0.04864 0.33034 -0.00635 -0.09597 3 1PY 0.46180 0.06035 0.04393 0.33602 -0.08196 4 1PZ 0.05986 0.34301 -0.18242 0.05495 -0.21442 5 2 H 1S -0.34350 -0.08332 0.05189 -0.27580 0.05749 6 3 H 1S 0.15092 0.22947 -0.04255 0.17354 -0.17301 7 4 C 1S 0.06020 0.07684 -0.01155 -0.04828 -0.02081 8 1PX 0.17387 -0.28312 0.22515 0.09345 0.12783 9 1PY 0.05479 -0.10351 0.18211 -0.40039 0.00655 10 1PZ 0.21739 -0.14976 -0.32320 -0.18050 0.12845 11 5 H 1S -0.15810 0.27538 0.01629 0.23385 -0.14328 12 6 C 1S -0.05509 -0.06614 -0.03500 -0.04999 0.02029 13 1PX -0.12060 0.18120 0.37281 -0.06150 -0.12205 14 1PY -0.02615 0.03927 -0.07201 0.40492 -0.02160 15 1PZ -0.21054 0.25960 -0.22863 -0.17056 -0.13241 16 7 C 1S -0.05606 0.04476 0.01044 -0.00653 -0.00406 17 1PX -0.00519 -0.17908 0.26051 0.10489 0.12001 18 1PY 0.47662 0.00598 0.07838 -0.30809 -0.05220 19 1PZ -0.12394 -0.25933 -0.28310 0.05170 0.21548 20 8 H 1S 0.12760 -0.26670 -0.09311 0.22153 0.15360 21 9 H 1S 0.33190 0.06328 0.07336 -0.26897 -0.07057 22 10 H 1S -0.18671 -0.20561 -0.11315 0.16441 0.17668 23 11 C 1S 0.01473 0.00017 -0.01688 -0.00253 0.00256 24 1PX 0.02798 0.16163 -0.29218 -0.13713 0.16577 25 1PY -0.09943 0.02045 -0.00272 -0.10720 0.02986 26 1PZ 0.04433 0.20859 0.23753 0.03130 0.38845 27 12 C 1S -0.02085 0.00613 -0.01612 -0.00764 -0.00273 28 1PX -0.00156 -0.04507 -0.30236 -0.15831 -0.16102 29 1PY 0.09930 0.00750 -0.09963 0.05331 -0.03421 30 1PZ -0.02953 -0.28800 0.13369 0.04076 -0.38677 31 13 H 1S 0.01072 -0.16468 -0.12867 0.03371 -0.28863 32 14 H 1S 0.07132 0.19159 0.00827 -0.00256 0.29532 33 15 H 1S 0.01835 -0.18236 -0.05719 0.00716 -0.29384 34 16 H 1S 0.05228 0.20600 -0.04659 0.02525 0.28546 16 17 18 19 20 O O V V V Eigenvalues -- -0.33473 -0.32685 0.01611 0.03546 0.09516 1 1 C 1S -0.00146 0.07438 0.06558 0.02516 -0.04491 2 1PX -0.25735 0.33763 0.43814 0.01196 -0.33440 3 1PY -0.11783 0.20544 0.21356 0.02026 -0.15813 4 1PZ 0.20905 -0.17674 -0.29431 -0.00462 0.19582 5 2 H 1S 0.01724 -0.03240 -0.00875 0.00299 -0.01989 6 3 H 1S 0.05824 0.07506 -0.02526 0.06361 0.01400 7 4 C 1S -0.00487 -0.00527 0.00716 -0.01628 -0.05380 8 1PX 0.05132 0.38212 -0.29271 0.27083 0.31355 9 1PY -0.00793 0.11135 -0.10715 0.05013 0.06375 10 1PZ 0.00163 -0.37595 0.26482 -0.22198 -0.30017 11 5 H 1S -0.02430 0.03950 0.02620 0.01369 0.00185 12 6 C 1S -0.00428 -0.00347 0.00391 0.01715 0.05194 13 1PX 0.39772 0.04397 -0.22505 -0.35713 -0.31083 14 1PY 0.04436 0.02275 0.00380 -0.05717 -0.06099 15 1PZ -0.37687 0.00017 0.19231 0.29526 0.29046 16 7 C 1S 0.06536 0.00211 0.06255 -0.00448 0.03544 17 1PX 0.41781 -0.27711 0.48025 0.15012 0.34065 18 1PY -0.06837 0.01070 -0.03793 0.00233 -0.02028 19 1PZ -0.19427 0.20627 -0.28788 -0.10039 -0.18203 20 8 H 1S 0.04284 -0.02451 0.02889 -0.00401 -0.00545 21 9 H 1S -0.03795 0.01239 -0.00552 0.00123 0.01907 22 10 H 1S 0.07230 0.05357 -0.00223 -0.06245 -0.01403 23 11 C 1S -0.02426 -0.07723 -0.02347 -0.06557 0.05337 24 1PX 0.45086 0.22743 0.06150 0.51067 -0.34009 25 1PY 0.12505 0.12712 0.03320 0.15734 -0.10843 26 1PZ -0.20156 -0.07880 -0.03121 -0.21405 0.14834 27 12 C 1S -0.06948 -0.02131 -0.04039 0.04436 -0.04307 28 1PX 0.24188 0.49078 0.26297 -0.48379 0.33794 29 1PY -0.04222 0.04544 0.00694 -0.03785 0.01917 30 1PZ -0.06594 -0.20735 -0.10744 0.19161 -0.13887 31 13 H 1S 0.03320 -0.06714 -0.04297 0.02385 0.00217 32 14 H 1S 0.01889 -0.04039 -0.05190 0.03362 0.00449 33 15 H 1S -0.03683 0.01526 -0.03379 -0.04178 -0.00090 34 16 H 1S -0.06936 0.02567 -0.02992 -0.03226 0.00091 21 22 23 24 25 V V V V V Eigenvalues -- 0.17982 0.19491 0.20994 0.21363 0.21663 1 1 C 1S 0.02190 -0.11672 -0.02619 -0.04020 -0.15369 2 1PX -0.14415 0.21509 0.02288 -0.01394 0.21008 3 1PY 0.18185 -0.00349 -0.04652 0.01833 -0.39790 4 1PZ -0.01054 0.31809 -0.01376 -0.02567 -0.02427 5 2 H 1S 0.24809 0.06598 -0.03230 0.04819 -0.30981 6 3 H 1S -0.08090 -0.24597 0.04120 0.04079 0.25124 7 4 C 1S 0.18687 0.04575 0.03343 -0.00018 0.26579 8 1PX -0.15003 0.28627 0.01154 -0.01615 0.13598 9 1PY 0.56100 0.02336 -0.02082 -0.02162 -0.11521 10 1PZ -0.03938 0.29465 0.00987 -0.00537 0.10783 11 5 H 1S 0.08947 0.33728 -0.02283 -0.02609 -0.13138 12 6 C 1S -0.19191 0.02993 0.03067 -0.01715 0.22166 13 1PX -0.08663 0.25975 0.00182 0.01779 0.05704 14 1PY 0.57118 0.10063 0.02222 -0.02451 0.16996 15 1PZ 0.02533 0.29449 0.00748 0.00021 0.09138 16 7 C 1S -0.01985 -0.11117 -0.02472 0.04128 -0.13345 17 1PX 0.05838 0.19131 0.00065 0.00468 0.02654 18 1PY 0.21288 0.09244 0.04870 -0.01332 0.42258 19 1PZ -0.00066 0.30326 -0.01666 0.02379 -0.04567 20 8 H 1S -0.09446 0.33909 -0.02204 0.03515 -0.12267 21 9 H 1S -0.24258 0.05573 -0.03076 -0.01447 -0.30839 22 10 H 1S 0.08507 -0.23546 0.04118 -0.05235 0.25052 23 11 C 1S 0.00565 0.00615 -0.02568 0.13971 -0.01349 24 1PX -0.00241 -0.00777 -0.17676 -0.17608 -0.00448 25 1PY 0.01127 -0.00509 -0.00620 0.59954 0.03932 26 1PZ -0.00004 -0.00601 -0.40706 0.01964 0.05648 27 12 C 1S -0.00720 0.00673 -0.02474 -0.15366 -0.02357 28 1PX -0.00235 -0.00724 -0.15615 -0.04480 0.00782 29 1PY 0.01049 0.00434 -0.04670 0.61335 0.00606 30 1PZ -0.00147 -0.00563 -0.38937 -0.01727 0.05044 31 13 H 1S 0.00094 -0.01220 -0.36982 0.21263 0.08168 32 14 H 1S 0.00722 0.00453 0.42281 0.21468 -0.02739 33 15 H 1S -0.00389 0.00372 0.40186 -0.20556 -0.03996 34 16 H 1S -0.00095 -0.01416 -0.36065 -0.19465 0.06370 26 27 28 29 30 V V V V V Eigenvalues -- 0.21945 0.22294 0.22867 0.23622 0.23680 1 1 C 1S 0.19361 -0.16879 0.42292 -0.01694 0.18424 2 1PX -0.24517 0.00721 0.07452 -0.02341 0.09731 3 1PY -0.00486 -0.13450 -0.13258 0.04254 -0.34925 4 1PZ -0.34861 -0.13206 0.13751 0.01823 -0.02937 5 2 H 1S -0.12238 -0.01135 -0.40256 0.06975 -0.42562 6 3 H 1S 0.22327 0.30655 -0.32676 -0.00491 -0.00151 7 4 C 1S -0.32446 0.34446 0.00657 0.04045 0.09981 8 1PX -0.24856 -0.12262 -0.08474 -0.03754 0.01798 9 1PY 0.02604 0.02221 0.04036 -0.06137 0.28790 10 1PZ -0.17817 -0.15514 -0.10139 -0.07976 0.10271 11 5 H 1S 0.04719 -0.40261 -0.07316 -0.11761 0.13970 12 6 C 1S 0.33578 -0.36405 -0.03857 -0.03307 -0.14994 13 1PX 0.23432 0.10964 -0.06114 0.06246 -0.10499 14 1PY 0.13136 0.05831 -0.03539 -0.03409 0.22628 15 1PZ 0.20064 0.16286 -0.08685 0.08390 -0.08078 16 7 C 1S -0.20591 0.14964 0.39801 -0.00909 -0.21832 17 1PX 0.23064 0.03901 0.03158 0.00052 0.01193 18 1PY 0.13408 -0.14492 0.10390 0.04569 -0.37628 19 1PZ 0.34900 0.11282 0.13321 -0.02209 -0.01178 20 8 H 1S -0.03333 0.42628 -0.04253 0.11479 -0.07149 21 9 H 1S 0.09477 0.03954 -0.34634 -0.04942 0.45779 22 10 H 1S -0.20725 -0.28453 -0.32789 0.02466 0.05870 23 11 C 1S -0.00109 -0.08023 0.10345 0.50273 0.08878 24 1PX 0.01775 -0.01378 0.02723 0.09724 0.00329 25 1PY -0.00280 -0.06644 -0.04526 0.09772 0.06363 26 1PZ 0.00129 -0.01406 -0.02080 0.06801 -0.00361 27 12 C 1S 0.00068 0.07605 0.07931 -0.47232 -0.09950 28 1PX -0.01513 0.03382 -0.00473 -0.11936 -0.02333 29 1PY -0.00915 -0.06053 0.07826 0.08115 0.05067 30 1PZ -0.00041 0.01642 -0.01411 -0.08255 0.00342 31 13 H 1S -0.00184 0.01301 -0.10028 -0.24868 -0.03067 32 14 H 1S -0.00629 0.03905 -0.06823 -0.39866 -0.03335 33 15 H 1S 0.00682 -0.03541 -0.06530 0.37560 0.04205 34 16 H 1S 0.00239 -0.00850 -0.09489 0.21001 0.04075 31 32 33 34 V V V V Eigenvalues -- 0.23924 0.24563 0.24585 0.24917 1 1 C 1S 0.08711 0.06374 0.09497 0.30248 2 1PX -0.11354 0.02756 0.02367 0.00497 3 1PY -0.13564 0.00820 0.03177 0.10347 4 1PZ -0.22566 0.03227 0.05072 0.15842 5 2 H 1S -0.16389 -0.04513 -0.04014 -0.09334 6 3 H 1S 0.16708 -0.07623 -0.12224 -0.37138 7 4 C 1S -0.31481 0.01630 0.00566 0.04594 8 1PX 0.01283 -0.02398 -0.04188 -0.17731 9 1PY 0.23137 -0.00182 -0.02708 -0.08951 10 1PZ 0.11828 -0.01759 -0.04392 -0.25644 11 5 H 1S 0.38644 -0.03265 -0.05454 -0.26708 12 6 C 1S -0.29313 -0.00550 0.00933 -0.04321 13 1PX 0.10810 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0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.85511 32 14 H 1S 0.00000 0.86158 33 15 H 1S 0.00000 0.00000 0.86182 34 16 H 1S 0.00000 0.00000 0.00000 0.85467 Gross orbital populations: 1 1 1 C 1S 1.12357 2 1PX 0.98841 3 1PY 1.09083 4 1PZ 1.06716 5 2 H 1S 0.86375 6 3 H 1S 0.84876 7 4 C 1S 1.10185 8 1PX 0.99931 9 1PY 1.00152 10 1PZ 1.05076 11 5 H 1S 0.86234 12 6 C 1S 1.10129 13 1PX 1.01398 14 1PY 0.98053 15 1PZ 1.04482 16 7 C 1S 1.12360 17 1PX 1.00212 18 1PY 1.08576 19 1PZ 1.07113 20 8 H 1S 0.86320 21 9 H 1S 0.86266 22 10 H 1S 0.84816 23 11 C 1S 1.11781 24 1PX 1.02491 25 1PY 1.02370 26 1PZ 1.11598 27 12 C 1S 1.11865 28 1PX 1.02472 29 1PY 1.02798 30 1PZ 1.11753 31 13 H 1S 0.85511 32 14 H 1S 0.86158 33 15 H 1S 0.86182 34 16 H 1S 0.85467 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.269970 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.863746 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.848756 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153434 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862340 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140628 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.282620 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.863204 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862660 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848158 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.282412 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.288887 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.855110 0.000000 0.000000 0.000000 14 H 0.000000 0.861580 0.000000 0.000000 15 H 0.000000 0.000000 0.861822 0.000000 16 H 0.000000 0.000000 0.000000 0.854673 Mulliken charges: 1 1 C -0.269970 2 H 0.136254 3 H 0.151244 4 C -0.153434 5 H 0.137660 6 C -0.140628 7 C -0.282620 8 H 0.136796 9 H 0.137340 10 H 0.151842 11 C -0.282412 12 C -0.288887 13 H 0.144890 14 H 0.138420 15 H 0.138178 16 H 0.145327 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017528 4 C -0.015774 6 C -0.003831 7 C 0.006562 11 C 0.000897 12 C -0.005382 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4080 Y= 0.0272 Z= 0.1442 Tot= 0.4336 N-N= 1.438944330416D+02 E-N=-2.457870709240D+02 KE=-2.102904171736D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.059359 -1.075495 2 O -0.955959 -0.973418 3 O -0.931043 -0.943154 4 O -0.805350 -0.817142 5 O -0.752343 -0.778152 6 O -0.658694 -0.680970 7 O -0.620388 -0.612942 8 O -0.588855 -0.586494 9 O -0.534328 -0.501096 10 O -0.514362 -0.491539 11 O -0.505110 -0.503910 12 O -0.461149 -0.479632 13 O -0.458072 -0.450952 14 O -0.439644 -0.447436 15 O -0.428851 -0.458765 16 O -0.334731 -0.359355 17 O -0.326851 -0.354069 18 V 0.016109 -0.261994 19 V 0.035458 -0.252833 20 V 0.095158 -0.218937 21 V 0.179818 -0.173332 22 V 0.194912 -0.196824 23 V 0.209941 -0.237539 24 V 0.213629 -0.156237 25 V 0.216628 -0.201802 26 V 0.219448 -0.169310 27 V 0.222944 -0.244128 28 V 0.228668 -0.244679 29 V 0.236221 -0.239920 30 V 0.236804 -0.194192 31 V 0.239237 -0.204713 32 V 0.245632 -0.210295 33 V 0.245851 -0.218288 34 V 0.249168 -0.209140 Total kinetic energy from orbitals=-2.102904171736D+01 1|1| IMPERIAL COLLEGE-CHWS-279|FOpt|RPM6|ZDO|C6H10|JR3915|22-Jan-2018| 0||# opt=(modredundant,noeigen) freq pm6 geom=connectivity integral=gr id=ultrafine pop=full gfprint||Title Card Required||0,1|C,-2.548765035 9,1.8481480022,0.3014426135|H,-3.1273351414,2.7560427768,0.185696185|H ,-3.1618758873,0.9672155032,0.4682968577|C,-1.2214667872,1.8859986833, 0.6196359337|H,-0.7037086598,2.8378941058,0.7344567277|C,-0.4223615879 ,0.6998231377,0.589095449|C,-0.9617194841,-0.5055283828,0.2532242296|H ,0.657349667,0.8204610731,0.6799038095|H,-0.3445054031,-1.37494764,0.0 726199357|H,-2.0071314033,-0.7466397938,0.4128913297|C,-2.422725864,1. 1566217585,-1.7064862787|C,-1.6748983212,0.0165178486,-1.7614349704|H, -2.004248154,2.1180350847,-1.9817646736|H,-3.5058639359,1.1247965604,- 1.7205264766|H,-2.129096584,-0.9648872748,-1.788606954|H,-0.6332804379 ,0.033469637,-2.0552760978||Version=EM64W-G09RevD.01|State=1-A|HF=0.11 12852|RMSD=8.832e-009|RMSF=4.468e-003|Dipole=-0.1207109,-0.0527166,-0. 1084226|PG=C01 [X(C6H10)]||@ If your ship doesn't come in, swim out to it! -- Jonathan Winters Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 16:29:58 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\TS_pf6_optimisation.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.5487650359,1.8481480022,0.3014426135 H,0,-3.1273351414,2.7560427768,0.185696185 H,0,-3.1618758873,0.9672155032,0.4682968577 C,0,-1.2214667872,1.8859986833,0.6196359337 H,0,-0.7037086598,2.8378941058,0.7344567277 C,0,-0.4223615879,0.6998231377,0.589095449 C,0,-0.9617194841,-0.5055283828,0.2532242296 H,0,0.657349667,0.8204610731,0.6799038095 H,0,-0.3445054031,-1.37494764,0.0726199357 H,0,-2.0071314033,-0.7466397938,0.4128913297 C,0,-2.422725864,1.1566217585,-1.7064862787 C,0,-1.6748983212,0.0165178486,-1.7614349704 H,0,-2.004248154,2.1180350847,-1.9817646736 H,0,-3.5058639359,1.1247965604,-1.7205264766 H,0,-2.129096584,-0.9648872748,-1.788606954 H,0,-0.6332804379,0.033469637,-2.0552760978 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0828 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0862 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3654 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.1274 frozen, calculate D2E/DX2 analyt! ! R5 R(4,5) 1.0897 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.4306 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.3626 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0902 calculate D2E/DX2 analytically ! ! R9 R(6,16) 2.7352 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.0814 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.0847 calculate D2E/DX2 analytically ! ! R12 R(7,12) 2.2 frozen, calculate D2E/DX2 analyt! ! R13 R(10,15) 2.2156 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.3646 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0841 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.0837 calculate D2E/DX2 analytically ! ! R17 R(12,15) 1.0818 calculate D2E/DX2 analytically ! ! R18 R(12,16) 1.0824 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.2565 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.4049 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 101.731 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 122.3701 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 85.1124 calculate D2E/DX2 analytically ! ! A6 A(4,1,11) 99.8673 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.7076 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.9998 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 117.4623 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 121.1744 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 117.3666 calculate D2E/DX2 analytically ! ! A12 A(4,6,16) 100.3446 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 120.6934 calculate D2E/DX2 analytically ! ! A14 A(7,6,16) 61.0299 calculate D2E/DX2 analytically ! ! A15 A(8,6,16) 100.5945 calculate D2E/DX2 analytically ! ! A16 A(6,7,9) 121.7655 calculate D2E/DX2 analytically ! ! A17 A(6,7,10) 122.8109 calculate D2E/DX2 analytically ! ! A18 A(9,7,10) 113.3258 calculate D2E/DX2 analytically ! ! A19 A(7,10,15) 85.9106 calculate D2E/DX2 analytically ! ! A20 A(1,11,12) 110.0022 calculate D2E/DX2 analytically ! ! A21 A(1,11,13) 88.5252 calculate D2E/DX2 analytically ! ! A22 A(1,11,14) 87.8543 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 121.2775 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 121.5125 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 114.1156 calculate D2E/DX2 analytically ! ! A26 A(11,12,15) 121.9312 calculate D2E/DX2 analytically ! ! A27 A(11,12,16) 121.6831 calculate D2E/DX2 analytically ! ! A28 A(15,12,16) 114.2954 calculate D2E/DX2 analytically ! ! A29 A(10,15,12) 82.1005 calculate D2E/DX2 analytically ! ! A30 A(6,16,12) 79.3718 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -1.9372 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -171.239 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -161.1224 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 29.5758 calculate D2E/DX2 analytically ! ! D5 D(11,1,4,5) 108.4269 calculate D2E/DX2 analytically ! ! D6 D(11,1,4,6) -60.8749 calculate D2E/DX2 analytically ! ! D7 D(2,1,11,12) 178.0638 calculate D2E/DX2 analytically ! ! D8 D(2,1,11,13) 55.1538 calculate D2E/DX2 analytically ! ! D9 D(2,1,11,14) -59.0489 calculate D2E/DX2 analytically ! ! D10 D(3,1,11,12) -69.1691 calculate D2E/DX2 analytically ! ! D11 D(3,1,11,13) 167.9209 calculate D2E/DX2 analytically ! ! D12 D(3,1,11,14) 53.7182 calculate D2E/DX2 analytically ! ! D13 D(4,1,11,12) 52.8725 calculate D2E/DX2 analytically ! ! D14 D(4,1,11,13) -70.0376 calculate D2E/DX2 analytically ! ! D15 D(4,1,11,14) 175.7597 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -0.5676 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 169.475 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,16) 61.7211 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,7) -170.205 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,8) -0.1625 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,16) -107.9164 calculate D2E/DX2 analytically ! ! D22 D(4,6,7,9) 170.0477 calculate D2E/DX2 analytically ! ! D23 D(4,6,7,10) -27.5257 calculate D2E/DX2 analytically ! ! D24 D(8,6,7,9) 0.3349 calculate D2E/DX2 analytically ! ! D25 D(8,6,7,10) 162.7614 calculate D2E/DX2 analytically ! ! D26 D(16,6,7,9) 85.5023 calculate D2E/DX2 analytically ! ! D27 D(16,6,7,10) -112.0711 calculate D2E/DX2 analytically ! ! D28 D(4,6,16,12) -59.051 calculate D2E/DX2 analytically ! ! D29 D(7,6,16,12) 60.9754 calculate D2E/DX2 analytically ! ! D30 D(8,6,16,12) -179.683 calculate D2E/DX2 analytically ! ! D31 D(6,7,10,15) 117.9168 calculate D2E/DX2 analytically ! ! D32 D(9,7,10,15) -78.3166 calculate D2E/DX2 analytically ! ! D33 D(7,10,15,12) -51.6917 calculate D2E/DX2 analytically ! ! D34 D(1,11,12,15) 98.1329 calculate D2E/DX2 analytically ! ! D35 D(1,11,12,16) -99.2468 calculate D2E/DX2 analytically ! ! D36 D(13,11,12,15) -160.968 calculate D2E/DX2 analytically ! ! D37 D(13,11,12,16) 1.6522 calculate D2E/DX2 analytically ! ! D38 D(14,11,12,15) -2.0295 calculate D2E/DX2 analytically ! ! D39 D(14,11,12,16) 160.5907 calculate D2E/DX2 analytically ! ! D40 D(11,12,15,10) -88.6741 calculate D2E/DX2 analytically ! ! D41 D(16,12,15,10) 107.5196 calculate D2E/DX2 analytically ! ! D42 D(11,12,16,6) 82.902 calculate D2E/DX2 analytically ! ! D43 D(15,12,16,6) -113.2471 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 -2.548765 1.848148 0.301443 2 1 0 -3.127335 2.756043 0.185696 3 1 0 -3.161876 0.967216 0.468297 4 6 0 -1.221467 1.885999 0.619636 5 1 0 -0.703709 2.837894 0.734457 6 6 0 -0.422362 0.699823 0.589095 7 6 0 -0.961719 -0.505528 0.253224 8 1 0 0.657350 0.820461 0.679904 9 1 0 -0.344505 -1.374948 0.072620 10 1 0 -2.007131 -0.746640 0.412891 11 6 0 -2.422726 1.156622 -1.706486 12 6 0 -1.674898 0.016518 -1.761435 13 1 0 -2.004248 2.118035 -1.981765 14 1 0 -3.505864 1.124797 -1.720526 15 1 0 -2.129097 -0.964887 -1.788607 16 1 0 -0.633280 0.033470 -2.055276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082780 0.000000 3 H 1.086180 1.811342 0.000000 4 C 1.365430 2.139536 2.152267 0.000000 5 H 2.138067 2.486323 3.100462 1.089662 0.000000 6 C 2.433719 3.421645 2.755182 1.430564 2.161396 7 C 2.839160 3.915648 2.656298 2.433337 3.387717 8 H 3.388000 4.279551 3.827897 2.160776 2.434233 9 H 3.911453 4.982169 3.685087 3.420827 4.279613 10 H 2.653057 3.684462 2.067318 2.755140 3.827688 11 C 2.127410 2.575845 2.304756 2.717694 3.426354 12 C 2.893782 3.661405 2.843700 3.061055 3.890096 13 H 2.362705 2.523146 2.944026 2.726513 3.096362 14 H 2.351092 2.537308 2.221285 3.357716 4.100454 15 H 3.529532 4.328934 3.145357 3.840700 4.781080 16 H 3.537833 4.319105 3.692438 3.306506 3.956307 6 7 8 9 10 6 C 0.000000 7 C 1.362567 0.000000 8 H 1.090218 2.135811 0.000000 9 H 2.139505 1.081416 2.488439 0.000000 10 H 2.152858 1.084672 3.102670 1.809663 0.000000 11 C 3.078931 2.955968 3.910847 3.727340 2.878695 12 C 2.749681 2.200002 3.470712 2.658924 2.328193 13 H 3.335118 3.600712 3.981492 4.379060 3.733731 14 H 3.875944 3.609200 4.815292 4.411154 3.209353 15 H 3.367146 2.396425 4.128595 2.610954 2.215649 16 H 2.735181 2.393233 3.125107 2.568068 2.930510 11 12 13 14 15 11 C 0.000000 12 C 1.364589 0.000000 13 H 1.084074 2.138549 0.000000 14 H 1.083696 2.140652 1.819236 0.000000 15 H 2.143306 1.081753 3.091489 2.503378 0.000000 16 H 2.141317 1.082404 2.496071 3.091082 1.818047 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.116268 -1.449534 0.518687 2 1 0 0.198592 -2.481816 0.431101 3 1 0 0.155569 -0.997318 1.468104 4 6 0 -1.092213 -0.932767 -0.284360 5 1 0 -1.557572 -1.543215 -1.057765 6 6 0 -1.373492 0.469848 -0.292699 7 6 0 -0.685572 1.331940 0.507396 8 1 0 -2.034805 0.843719 -1.074659 9 1 0 -0.775263 2.404140 0.398761 10 1 0 -0.241425 1.031445 1.450238 11 6 0 1.575406 -0.414521 -0.251288 12 6 0 1.337338 0.929124 -0.257837 13 1 0 1.490184 -1.005636 -1.156019 14 1 0 2.165147 -0.881488 0.528804 15 1 0 1.698096 1.577935 0.528984 16 1 0 1.030277 1.447699 -1.156943 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3738280 3.8173585 2.4300899 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.219714540937 -2.739222794901 0.980176011875 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 0.375285125752 -4.689952254848 0.814662549517 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 0.293982311383 -1.884658581118 2.774314411235 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 -2.063982697201 -1.762673364123 -0.537361658935 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -2.943383585675 -2.916254343108 -1.998885653632 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 -2.595522799229 0.887883544126 -0.553121436380 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 16 - 19 -1.295543283690 2.517000948734 0.958840341137 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -3.845223857127 1.594397551712 -2.030811334262 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -1.465035373867 4.543166995249 0.753548883883 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -0.456226550866 1.949148947592 2.740553188244 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 2.977085116158 -0.783331865274 -0.474866297938 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C12 Shell 12 SP 6 bf 27 - 30 2.527202845695 1.755790216100 -0.487241529638 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 31 - 31 2.816039638654 -1.900377336259 -2.184559612021 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 4.091535680722 -1.665771492232 0.999295111021 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 3.208936954488 2.981865782679 0.999635434188 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 1.946941811766 2.735754622353 -2.186305558901 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.8944330416 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 1\TS_pf6_optimisation.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=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111285203461 A.U. after 2 cycles NFock= 1 Conv=0.77D-09 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.42D-01 Max=3.41D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.07D-02 Max=2.22D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=6.04D-03 Max=4.89D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.29D-03 Max=1.03D-02 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=2.07D-04 Max=1.77D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=3.98D-05 Max=4.27D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=1.02D-05 Max=1.12D-04 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.64D-06 Max=1.10D-05 NDo= 51 LinEq1: Iter= 8 NonCon= 16 RMS=2.04D-07 Max=1.12D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 3 RMS=2.93D-08 Max=1.46D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=3.21D-09 Max=1.51D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 52.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05936 -0.95596 -0.93104 -0.80535 -0.75234 Alpha occ. eigenvalues -- -0.65869 -0.62039 -0.58886 -0.53433 -0.51436 Alpha occ. eigenvalues -- -0.50511 -0.46115 -0.45807 -0.43964 -0.42885 Alpha occ. eigenvalues -- -0.33473 -0.32685 Alpha virt. eigenvalues -- 0.01611 0.03546 0.09516 0.17982 0.19491 Alpha virt. eigenvalues -- 0.20994 0.21363 0.21663 0.21945 0.22294 Alpha virt. eigenvalues -- 0.22867 0.23622 0.23680 0.23924 0.24563 Alpha virt. eigenvalues -- 0.24585 0.24917 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05936 -0.95596 -0.93104 -0.80535 -0.75234 1 1 C 1S 0.35753 -0.06007 0.47466 0.35931 -0.04348 2 1PX -0.05786 0.11808 -0.06490 0.08422 0.16408 3 1PY 0.08892 -0.01888 -0.01843 -0.07080 0.00454 4 1PZ -0.06080 0.03321 -0.06444 0.12501 0.05100 5 2 H 1S 0.12455 -0.00171 0.22414 0.21391 0.00928 6 3 H 1S 0.16572 0.00570 0.17129 0.23425 0.03415 7 4 C 1S 0.41885 -0.27536 0.31438 -0.28132 -0.17347 8 1PX 0.07747 0.03474 0.11999 0.18456 -0.01119 9 1PY 0.07687 -0.07348 -0.18091 -0.16605 0.11895 10 1PZ 0.06187 -0.00911 0.06922 0.18112 -0.01655 11 5 H 1S 0.13857 -0.11054 0.14393 -0.19297 -0.10871 12 6 C 1S 0.41483 -0.32415 -0.27516 -0.27085 0.18534 13 1PX 0.09850 -0.00482 -0.04205 0.10490 -0.04528 14 1PY -0.04394 0.04453 -0.22252 0.23358 0.10553 15 1PZ 0.06181 -0.02131 -0.06649 0.18063 -0.00156 16 7 C 1S 0.34511 -0.14426 -0.46253 0.36706 0.02525 17 1PX -0.02050 0.10333 0.04894 0.04652 -0.15072 18 1PY -0.10612 0.06384 0.00320 0.09717 -0.05358 19 1PZ -0.05898 0.04587 0.06080 0.11972 -0.06457 20 8 H 1S 0.13694 -0.13234 -0.12685 -0.18738 0.12262 21 9 H 1S 0.11839 -0.04135 -0.22051 0.21673 -0.01417 22 10 H 1S 0.16083 -0.02501 -0.17255 0.23517 -0.05390 23 11 C 1S 0.28231 0.51630 0.06229 -0.11072 0.40827 24 1PX -0.05664 0.01241 -0.01936 -0.03451 0.08284 25 1PY 0.05353 0.14625 -0.10045 -0.09657 -0.27277 26 1PZ 0.01299 -0.00329 0.01203 0.06171 -0.00124 27 12 C 1S 0.27521 0.49711 -0.15711 -0.13365 -0.40722 28 1PX -0.03162 0.06679 0.03528 -0.06145 0.02659 29 1PY -0.07394 -0.14587 -0.05915 0.06343 -0.28515 30 1PZ 0.01263 -0.00298 -0.00799 0.05818 -0.00126 31 13 H 1S 0.12172 0.19995 0.05981 -0.04822 0.27326 32 14 H 1S 0.11651 0.21370 0.05601 -0.00482 0.29060 33 15 H 1S 0.11297 0.19983 -0.09469 -0.01997 -0.29196 34 16 H 1S 0.11820 0.18605 -0.09666 -0.06112 -0.27317 6 7 8 9 10 O O O O O Eigenvalues -- -0.65869 -0.62039 -0.58886 -0.53433 -0.51436 1 1 C 1S -0.24095 -0.06530 -0.01270 0.00427 -0.04175 2 1PX -0.17178 -0.04779 0.10083 -0.25760 0.00575 3 1PY 0.08092 0.35108 -0.08137 0.00131 -0.02836 4 1PZ -0.25772 0.14957 0.15153 -0.29044 -0.17841 5 2 H 1S -0.18631 -0.26758 0.05889 -0.04335 0.01650 6 3 H 1S -0.24678 0.14858 0.09947 -0.22863 -0.14158 7 4 C 1S 0.27878 0.00614 0.03009 0.02037 0.00669 8 1PX -0.03667 0.06234 -0.20723 0.22172 0.10828 9 1PY -0.17488 0.31989 -0.00653 -0.24562 0.04492 10 1PZ -0.12283 0.22517 -0.14392 0.17828 0.02721 11 5 H 1S 0.25948 -0.23550 0.14697 -0.05325 -0.06551 12 6 C 1S -0.27775 -0.00160 0.02042 0.01476 0.02658 13 1PX 0.09893 0.18253 -0.18563 0.10804 0.16750 14 1PY -0.13845 -0.27191 -0.07954 0.31199 0.00733 15 1PZ 0.11702 0.23365 -0.13848 0.17478 0.10208 16 7 C 1S 0.24320 -0.05731 -0.00471 0.00456 -0.02276 17 1PX 0.12862 0.09017 0.06341 -0.23931 0.00011 18 1PY 0.15508 -0.33361 0.11965 -0.09013 -0.14717 19 1PZ 0.24691 0.16127 0.15220 -0.29500 -0.13591 20 8 H 1S -0.25295 -0.24343 0.13583 -0.05664 -0.11410 21 9 H 1S 0.19543 -0.25897 0.06501 -0.03367 -0.10356 22 10 H 1S 0.24012 0.15430 0.10400 -0.23576 -0.07387 23 11 C 1S 0.14786 -0.00552 -0.00321 0.02333 -0.01758 24 1PX 0.04468 -0.01580 0.19983 0.08070 0.19600 25 1PY -0.08937 0.07774 -0.00891 0.22615 -0.52348 26 1PZ -0.05670 0.13646 0.43089 0.21112 0.03426 27 12 C 1S -0.14434 -0.02182 -0.00427 0.02329 -0.01192 28 1PX -0.00688 0.01072 0.18090 0.15641 -0.00202 29 1PY -0.10333 -0.08747 0.07971 -0.18203 0.55937 30 1PZ 0.03433 0.13805 0.42969 0.21830 0.04844 31 13 H 1S 0.13110 -0.11171 -0.24240 -0.19959 0.17343 32 14 H 1S 0.07377 0.03094 0.28249 0.06358 0.25027 33 15 H 1S -0.08321 0.02089 0.28014 0.06577 0.26193 34 16 H 1S -0.11881 -0.12210 -0.24224 -0.20414 0.16350 11 12 13 14 15 O O O O O Eigenvalues -- -0.50511 -0.46115 -0.45807 -0.43964 -0.42885 1 1 C 1S 0.04496 -0.04642 -0.00562 -0.00736 0.00398 2 1PX -0.17139 0.04864 0.33034 -0.00635 -0.09597 3 1PY 0.46180 0.06035 0.04393 0.33602 -0.08196 4 1PZ 0.05986 0.34301 -0.18242 0.05495 -0.21442 5 2 H 1S -0.34350 -0.08332 0.05189 -0.27580 0.05749 6 3 H 1S 0.15092 0.22947 -0.04255 0.17354 -0.17301 7 4 C 1S 0.06020 0.07684 -0.01155 -0.04828 -0.02081 8 1PX 0.17387 -0.28312 0.22515 0.09345 0.12783 9 1PY 0.05479 -0.10351 0.18211 -0.40039 0.00655 10 1PZ 0.21739 -0.14976 -0.32320 -0.18050 0.12845 11 5 H 1S -0.15810 0.27538 0.01629 0.23385 -0.14328 12 6 C 1S -0.05509 -0.06614 -0.03500 -0.04999 0.02029 13 1PX -0.12060 0.18120 0.37281 -0.06150 -0.12205 14 1PY -0.02615 0.03927 -0.07201 0.40492 -0.02160 15 1PZ -0.21054 0.25960 -0.22863 -0.17056 -0.13241 16 7 C 1S -0.05606 0.04476 0.01044 -0.00653 -0.00406 17 1PX -0.00519 -0.17908 0.26051 0.10489 0.12001 18 1PY 0.47662 0.00598 0.07838 -0.30809 -0.05220 19 1PZ -0.12394 -0.25933 -0.28310 0.05170 0.21548 20 8 H 1S 0.12760 -0.26670 -0.09311 0.22153 0.15360 21 9 H 1S 0.33190 0.06328 0.07336 -0.26897 -0.07057 22 10 H 1S -0.18671 -0.20561 -0.11315 0.16441 0.17668 23 11 C 1S 0.01473 0.00017 -0.01688 -0.00253 0.00256 24 1PX 0.02798 0.16163 -0.29218 -0.13713 0.16577 25 1PY -0.09943 0.02045 -0.00272 -0.10720 0.02986 26 1PZ 0.04433 0.20859 0.23753 0.03130 0.38845 27 12 C 1S -0.02085 0.00613 -0.01612 -0.00764 -0.00273 28 1PX -0.00156 -0.04507 -0.30236 -0.15831 -0.16102 29 1PY 0.09930 0.00750 -0.09963 0.05331 -0.03421 30 1PZ -0.02953 -0.28800 0.13369 0.04076 -0.38677 31 13 H 1S 0.01072 -0.16467 -0.12867 0.03371 -0.28863 32 14 H 1S 0.07132 0.19159 0.00827 -0.00256 0.29532 33 15 H 1S 0.01835 -0.18236 -0.05719 0.00716 -0.29384 34 16 H 1S 0.05228 0.20600 -0.04659 0.02525 0.28546 16 17 18 19 20 O O V V V Eigenvalues -- -0.33473 -0.32685 0.01611 0.03546 0.09516 1 1 C 1S -0.00146 0.07438 0.06558 0.02516 -0.04491 2 1PX -0.25735 0.33763 0.43814 0.01196 -0.33440 3 1PY -0.11783 0.20544 0.21356 0.02026 -0.15813 4 1PZ 0.20905 -0.17674 -0.29431 -0.00462 0.19582 5 2 H 1S 0.01724 -0.03240 -0.00875 0.00299 -0.01989 6 3 H 1S 0.05824 0.07506 -0.02526 0.06361 0.01400 7 4 C 1S -0.00487 -0.00527 0.00716 -0.01628 -0.05380 8 1PX 0.05132 0.38212 -0.29271 0.27083 0.31355 9 1PY -0.00793 0.11135 -0.10715 0.05013 0.06375 10 1PZ 0.00163 -0.37595 0.26482 -0.22198 -0.30017 11 5 H 1S -0.02430 0.03950 0.02620 0.01369 0.00185 12 6 C 1S -0.00428 -0.00347 0.00391 0.01715 0.05194 13 1PX 0.39772 0.04397 -0.22505 -0.35713 -0.31083 14 1PY 0.04436 0.02275 0.00380 -0.05717 -0.06099 15 1PZ -0.37687 0.00017 0.19231 0.29526 0.29046 16 7 C 1S 0.06536 0.00211 0.06255 -0.00448 0.03544 17 1PX 0.41781 -0.27711 0.48025 0.15012 0.34065 18 1PY -0.06837 0.01070 -0.03793 0.00233 -0.02028 19 1PZ -0.19427 0.20627 -0.28788 -0.10039 -0.18203 20 8 H 1S 0.04284 -0.02451 0.02889 -0.00401 -0.00545 21 9 H 1S -0.03795 0.01239 -0.00552 0.00123 0.01907 22 10 H 1S 0.07230 0.05357 -0.00223 -0.06245 -0.01403 23 11 C 1S -0.02426 -0.07723 -0.02347 -0.06557 0.05337 24 1PX 0.45086 0.22743 0.06150 0.51067 -0.34009 25 1PY 0.12505 0.12712 0.03320 0.15734 -0.10843 26 1PZ -0.20156 -0.07880 -0.03121 -0.21405 0.14834 27 12 C 1S -0.06948 -0.02131 -0.04039 0.04436 -0.04307 28 1PX 0.24188 0.49078 0.26297 -0.48379 0.33794 29 1PY -0.04222 0.04544 0.00694 -0.03785 0.01917 30 1PZ -0.06594 -0.20735 -0.10744 0.19161 -0.13887 31 13 H 1S 0.03320 -0.06714 -0.04297 0.02385 0.00217 32 14 H 1S 0.01889 -0.04039 -0.05190 0.03362 0.00449 33 15 H 1S -0.03683 0.01526 -0.03379 -0.04178 -0.00090 34 16 H 1S -0.06936 0.02567 -0.02992 -0.03226 0.00091 21 22 23 24 25 V V V V V Eigenvalues -- 0.17982 0.19491 0.20994 0.21363 0.21663 1 1 C 1S 0.02190 -0.11672 -0.02619 -0.04020 -0.15369 2 1PX -0.14415 0.21509 0.02288 -0.01394 0.21008 3 1PY 0.18185 -0.00349 -0.04652 0.01833 -0.39790 4 1PZ -0.01054 0.31809 -0.01376 -0.02567 -0.02427 5 2 H 1S 0.24809 0.06598 -0.03230 0.04819 -0.30981 6 3 H 1S -0.08090 -0.24597 0.04120 0.04079 0.25124 7 4 C 1S 0.18687 0.04575 0.03343 -0.00018 0.26579 8 1PX -0.15003 0.28627 0.01154 -0.01615 0.13598 9 1PY 0.56100 0.02336 -0.02082 -0.02162 -0.11521 10 1PZ -0.03938 0.29465 0.00987 -0.00537 0.10783 11 5 H 1S 0.08947 0.33728 -0.02283 -0.02609 -0.13138 12 6 C 1S -0.19191 0.02993 0.03067 -0.01715 0.22166 13 1PX -0.08663 0.25975 0.00182 0.01779 0.05704 14 1PY 0.57118 0.10063 0.02222 -0.02451 0.16996 15 1PZ 0.02533 0.29449 0.00748 0.00021 0.09138 16 7 C 1S -0.01985 -0.11117 -0.02472 0.04128 -0.13345 17 1PX 0.05838 0.19131 0.00065 0.00468 0.02654 18 1PY 0.21288 0.09244 0.04870 -0.01332 0.42258 19 1PZ -0.00066 0.30326 -0.01666 0.02379 -0.04567 20 8 H 1S -0.09446 0.33909 -0.02204 0.03515 -0.12267 21 9 H 1S -0.24258 0.05573 -0.03076 -0.01447 -0.30839 22 10 H 1S 0.08507 -0.23546 0.04118 -0.05235 0.25052 23 11 C 1S 0.00565 0.00615 -0.02568 0.13971 -0.01349 24 1PX -0.00241 -0.00777 -0.17676 -0.17608 -0.00448 25 1PY 0.01127 -0.00509 -0.00620 0.59954 0.03932 26 1PZ -0.00004 -0.00601 -0.40706 0.01964 0.05648 27 12 C 1S -0.00720 0.00673 -0.02474 -0.15366 -0.02357 28 1PX -0.00235 -0.00724 -0.15615 -0.04480 0.00782 29 1PY 0.01049 0.00434 -0.04670 0.61335 0.00606 30 1PZ -0.00147 -0.00563 -0.38937 -0.01727 0.05044 31 13 H 1S 0.00094 -0.01220 -0.36982 0.21263 0.08168 32 14 H 1S 0.00722 0.00453 0.42281 0.21468 -0.02739 33 15 H 1S -0.00389 0.00372 0.40186 -0.20556 -0.03996 34 16 H 1S -0.00095 -0.01416 -0.36065 -0.19465 0.06370 26 27 28 29 30 V V V V V Eigenvalues -- 0.21945 0.22294 0.22867 0.23622 0.23680 1 1 C 1S 0.19361 -0.16879 0.42292 -0.01694 0.18424 2 1PX -0.24517 0.00721 0.07452 -0.02341 0.09731 3 1PY -0.00486 -0.13450 -0.13258 0.04254 -0.34925 4 1PZ -0.34861 -0.13206 0.13751 0.01823 -0.02938 5 2 H 1S -0.12238 -0.01135 -0.40256 0.06975 -0.42562 6 3 H 1S 0.22327 0.30655 -0.32676 -0.00491 -0.00151 7 4 C 1S -0.32446 0.34446 0.00657 0.04045 0.09981 8 1PX -0.24856 -0.12262 -0.08474 -0.03754 0.01798 9 1PY 0.02604 0.02221 0.04036 -0.06137 0.28790 10 1PZ -0.17817 -0.15514 -0.10139 -0.07976 0.10271 11 5 H 1S 0.04719 -0.40261 -0.07316 -0.11761 0.13970 12 6 C 1S 0.33578 -0.36405 -0.03857 -0.03307 -0.14994 13 1PX 0.23432 0.10964 -0.06114 0.06246 -0.10499 14 1PY 0.13136 0.05831 -0.03539 -0.03409 0.22628 15 1PZ 0.20064 0.16286 -0.08685 0.08390 -0.08078 16 7 C 1S -0.20591 0.14964 0.39801 -0.00909 -0.21832 17 1PX 0.23064 0.03901 0.03158 0.00052 0.01193 18 1PY 0.13408 -0.14492 0.10390 0.04569 -0.37628 19 1PZ 0.34900 0.11282 0.13321 -0.02209 -0.01178 20 8 H 1S -0.03333 0.42628 -0.04253 0.11479 -0.07149 21 9 H 1S 0.09477 0.03954 -0.34634 -0.04942 0.45779 22 10 H 1S -0.20725 -0.28453 -0.32789 0.02466 0.05870 23 11 C 1S -0.00109 -0.08023 0.10345 0.50273 0.08878 24 1PX 0.01775 -0.01378 0.02723 0.09724 0.00329 25 1PY -0.00280 -0.06644 -0.04526 0.09772 0.06363 26 1PZ 0.00129 -0.01406 -0.02080 0.06801 -0.00361 27 12 C 1S 0.00068 0.07605 0.07931 -0.47232 -0.09950 28 1PX -0.01513 0.03382 -0.00473 -0.11936 -0.02333 29 1PY -0.00915 -0.06053 0.07826 0.08115 0.05067 30 1PZ -0.00041 0.01642 -0.01411 -0.08255 0.00342 31 13 H 1S -0.00184 0.01301 -0.10028 -0.24868 -0.03067 32 14 H 1S -0.00629 0.03905 -0.06823 -0.39866 -0.03335 33 15 H 1S 0.00682 -0.03541 -0.06530 0.37560 0.04205 34 16 H 1S 0.00239 -0.00850 -0.09489 0.21001 0.04075 31 32 33 34 V V V V Eigenvalues -- 0.23924 0.24563 0.24585 0.24917 1 1 C 1S 0.08711 0.06374 0.09497 0.30248 2 1PX -0.11354 0.02756 0.02367 0.00497 3 1PY -0.13564 0.00820 0.03177 0.10347 4 1PZ -0.22566 0.03227 0.05072 0.15842 5 2 H 1S -0.16389 -0.04513 -0.04014 -0.09334 6 3 H 1S 0.16708 -0.07623 -0.12224 -0.37138 7 4 C 1S -0.31481 0.01630 0.00566 0.04594 8 1PX 0.01283 -0.02398 -0.04188 -0.17731 9 1PY 0.23137 -0.00182 -0.02708 -0.08951 10 1PZ 0.11828 -0.01759 -0.04392 -0.25644 11 5 H 1S 0.38644 -0.03265 -0.05454 -0.26708 12 6 C 1S -0.29313 -0.00550 0.00933 -0.04321 13 1PX 0.10810 -0.02311 -0.00892 0.20439 14 1PY -0.24885 0.00910 -0.00539 -0.00770 15 1PZ 0.12247 -0.01611 0.00394 0.26480 16 7 C 1S 0.11643 0.05207 0.04872 -0.33247 17 1PX -0.16844 0.02265 0.03107 -0.05726 18 1PY 0.13276 -0.01566 0.00694 0.09437 19 1PZ -0.24402 0.02979 0.02880 -0.17114 20 8 H 1S 0.38715 -0.01835 -0.00977 0.27129 21 9 H 1S -0.23160 -0.01808 -0.04106 0.10912 22 10 H 1S 0.18044 -0.07323 -0.06380 0.40556 23 11 C 1S -0.03797 -0.29837 -0.20409 -0.05555 24 1PX -0.00659 0.07682 -0.16801 0.00978 25 1PY 0.02509 0.17106 0.19846 0.00196 26 1PZ 0.00461 0.37957 -0.23354 -0.00157 27 12 C 1S -0.03786 -0.14015 -0.36762 0.09520 28 1PX 0.00383 -0.12456 0.10906 -0.01061 29 1PY -0.02985 -0.21249 -0.19913 0.02992 30 1PZ -0.00051 -0.34150 0.30868 -0.00213 31 13 H 1S 0.03562 0.55112 0.03612 0.04376 32 14 H 1S 0.03395 -0.01848 0.41210 0.04583 33 15 H 1S 0.03824 0.43817 0.10827 -0.08514 34 16 H 1S 0.03497 -0.10703 0.56916 -0.08395 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12357 2 1PX 0.03953 0.98841 3 1PY -0.02258 -0.01413 1.09083 4 1PZ 0.03617 0.01926 0.05195 1.06716 5 2 H 1S 0.55236 0.22478 -0.77982 -0.09010 0.86375 6 3 H 1S 0.55247 0.21159 0.37117 0.68742 -0.00660 7 4 C 1S 0.30584 -0.37656 0.18957 -0.27714 -0.01348 8 1PX 0.40211 0.13045 0.38076 -0.58397 -0.01678 9 1PY -0.16578 0.33812 0.07348 0.06982 -0.00193 10 1PZ 0.26016 -0.67279 0.00068 0.10018 -0.00178 11 5 H 1S -0.01182 0.01613 -0.00261 0.01965 -0.02050 12 6 C 1S -0.00298 0.00469 -0.01395 -0.00847 0.05023 13 1PX 0.00401 0.00760 0.01541 0.00974 0.01160 14 1PY 0.00891 -0.02795 0.01541 0.00257 -0.06985 15 1PZ -0.01473 0.01507 0.00162 -0.00899 0.00967 16 7 C 1S -0.03019 -0.02637 -0.03040 0.01175 0.01236 17 1PX -0.04131 -0.20799 -0.10916 0.13235 0.01437 18 1PY 0.01861 0.01854 0.01368 -0.01432 -0.00626 19 1PZ 0.01492 0.11709 0.06267 -0.11763 -0.00169 20 8 H 1S 0.03883 -0.05862 0.01504 -0.01975 -0.01287 21 9 H 1S 0.01211 0.00960 0.01040 -0.00114 0.00335 22 10 H 1S 0.00386 -0.00365 0.01527 0.00300 0.00005 23 11 C 1S 0.00527 0.07705 0.05345 -0.05640 -0.00448 24 1PX -0.10594 -0.27497 -0.16394 0.16879 -0.00221 25 1PY -0.03199 -0.11408 -0.05303 0.07211 -0.00155 26 1PZ 0.03650 0.12871 0.06784 -0.08009 0.00168 27 12 C 1S -0.00413 0.00755 -0.00306 -0.01144 0.00874 28 1PX 0.03600 0.00664 0.00821 0.02103 0.00897 29 1PY 0.00499 0.01821 0.01356 -0.00872 -0.01120 30 1PZ -0.01570 -0.00392 -0.00437 -0.01037 -0.00258 31 13 H 1S 0.00758 0.01634 0.00634 -0.01346 0.00674 32 14 H 1S -0.00019 0.02906 0.00611 -0.01595 0.00727 33 15 H 1S 0.00602 0.02320 0.01498 -0.01670 -0.00134 34 16 H 1S 0.00621 0.02281 0.01451 -0.01430 -0.00182 6 7 8 9 10 6 3 H 1S 0.84876 7 4 C 1S 0.00226 1.10185 8 1PX -0.02883 -0.04707 0.99931 9 1PY 0.00076 -0.03633 0.02646 1.00152 10 1PZ -0.00144 -0.03589 0.00128 0.02507 1.05076 11 5 H 1S 0.08134 0.56744 -0.33637 -0.44774 -0.57463 12 6 C 1S -0.01771 0.27648 -0.10911 0.47050 0.02758 13 1PX 0.02475 0.07969 0.27625 0.16823 -0.18369 14 1PY 0.02617 -0.47610 0.20424 -0.61976 -0.05511 15 1PZ -0.02491 0.03436 -0.19104 -0.00920 0.25322 16 7 C 1S 0.00414 -0.00304 0.00736 -0.00721 -0.01497 17 1PX 0.00399 -0.00074 0.00401 0.02271 0.01530 18 1PY -0.01577 0.01477 -0.02070 0.01898 0.00451 19 1PZ 0.00258 -0.00891 0.01166 0.00205 -0.01089 20 8 H 1S 0.00783 -0.02038 0.01154 -0.01992 -0.00954 21 9 H 1S -0.00048 0.05035 -0.01818 0.06888 0.01032 22 10 H 1S 0.04845 -0.01813 0.03258 -0.01519 -0.02453 23 11 C 1S 0.00564 -0.00175 -0.02301 -0.00869 0.02683 24 1PX -0.02598 0.00138 -0.01351 -0.00408 0.01385 25 1PY -0.00291 0.00070 0.02188 0.00969 -0.02061 26 1PZ 0.01527 0.00653 -0.00038 -0.00792 0.00457 27 12 C 1S -0.00584 -0.00518 -0.02689 -0.00931 0.02020 28 1PX 0.05421 0.01212 0.19869 0.05834 -0.15744 29 1PY 0.00365 0.00224 0.01509 0.00207 -0.01069 30 1PZ -0.01869 -0.00477 -0.07826 -0.02429 0.06078 31 13 H 1S -0.00081 0.00120 -0.02720 -0.00968 0.02015 32 14 H 1S 0.00868 0.00750 -0.03205 -0.01368 0.03319 33 15 H 1S 0.00563 0.00172 0.00430 0.00280 -0.00353 34 16 H 1S 0.00215 0.00161 0.00112 -0.00087 0.00063 11 12 13 14 15 11 5 H 1S 0.86234 12 6 C 1S -0.02019 1.10129 13 1PX 0.00340 -0.05593 1.01398 14 1PY 0.02226 0.01468 -0.01858 0.98053 15 1PZ -0.01008 -0.03778 0.01577 -0.02208 1.04482 16 7 C 1S 0.03937 0.30817 0.29681 0.31228 0.26735 17 1PX -0.04725 -0.26945 0.39377 -0.21201 -0.61762 18 1PY -0.03662 -0.32396 -0.25801 -0.17986 -0.25826 19 1PZ -0.01970 -0.27672 -0.51478 -0.29025 0.10504 20 8 H 1S -0.01404 0.56689 -0.48097 0.27602 -0.58048 21 9 H 1S -0.01289 -0.01366 -0.01416 -0.00438 -0.00353 22 10 H 1S 0.00777 0.00214 -0.02479 -0.01195 -0.00272 23 11 C 1S 0.00225 -0.00532 -0.02968 -0.00139 0.02086 24 1PX -0.01854 0.01219 0.17660 0.01918 -0.13287 25 1PY -0.00307 0.00237 0.05545 0.00365 -0.04205 26 1PZ 0.00572 -0.00508 -0.07356 -0.00609 0.05376 27 12 C 1S 0.00281 -0.00190 -0.02272 -0.00082 0.02465 28 1PX -0.00235 0.00099 -0.00368 -0.00257 0.00384 29 1PY -0.00078 -0.00063 -0.02629 0.00011 0.02253 30 1PZ 0.00098 0.00610 -0.00228 0.00718 0.00343 31 13 H 1S 0.00716 0.00152 0.00090 0.00135 0.00026 32 14 H 1S 0.00033 0.00185 0.00556 -0.00077 -0.00392 33 15 H 1S 0.00151 0.00601 -0.03060 -0.00007 0.02779 34 16 H 1S 0.00257 0.00138 -0.02436 -0.00087 0.01688 16 17 18 19 20 16 7 C 1S 1.12360 17 1PX 0.02784 1.00212 18 1PY 0.03671 -0.02541 1.08576 19 1PZ 0.03594 0.03409 -0.04147 1.07113 20 8 H 1S -0.01183 0.01397 0.00887 0.01970 0.86320 21 9 H 1S 0.55372 -0.08247 0.80453 -0.10506 -0.02048 22 10 H 1S 0.55336 0.34934 -0.25296 0.68434 0.08210 23 11 C 1S -0.00427 0.00693 0.00523 -0.01210 0.00305 24 1PX 0.03313 0.02153 -0.00892 0.01399 -0.00214 25 1PY 0.00757 -0.01600 0.00231 0.01531 -0.00010 26 1PZ -0.01448 -0.00665 0.00338 -0.00935 0.00112 27 12 C 1S -0.00022 0.07475 -0.01850 -0.04813 0.00172 28 1PX -0.09537 -0.33006 0.04943 0.17707 -0.01857 29 1PY -0.00848 0.00082 0.00973 -0.00565 -0.00370 30 1PZ 0.02966 0.13627 -0.01470 -0.07972 0.00546 31 13 H 1S 0.00587 0.02831 -0.00499 -0.01594 0.00251 32 14 H 1S 0.00621 0.03029 -0.00558 -0.01789 0.00190 33 15 H 1S -0.00036 0.02707 0.00465 -0.01553 0.00036 34 16 H 1S 0.00784 0.01827 0.00044 -0.01403 0.00694 21 22 23 24 25 21 9 H 1S 0.86266 22 10 H 1S -0.00575 0.84816 23 11 C 1S 0.00767 -0.00583 1.11781 24 1PX 0.00034 0.04608 0.01797 1.02491 25 1PY 0.01088 0.01482 -0.05872 -0.00725 1.02370 26 1PZ -0.00095 -0.01688 -0.00451 0.03757 0.01453 27 12 C 1S -0.00402 0.00587 0.31192 -0.14673 0.48306 28 1PX -0.00020 -0.02713 0.01747 0.70173 0.28866 29 1PY 0.00062 -0.00577 -0.50401 0.19353 -0.59130 30 1PZ 0.00116 0.01702 0.03106 -0.24682 -0.06045 31 13 H 1S -0.00181 0.00246 0.55431 -0.09139 -0.42999 32 14 H 1S -0.00163 0.00527 0.55434 0.42367 -0.33429 33 15 H 1S 0.00750 0.01206 -0.00813 0.01583 -0.01387 34 16 H 1S 0.00763 -0.00204 -0.00630 0.01509 -0.01053 26 27 28 29 30 26 1PZ 1.11598 27 12 C 1S 0.02219 1.11865 28 1PX -0.25500 -0.00197 1.02472 29 1PY -0.02462 0.06175 0.00481 1.02798 30 1PZ 0.20899 -0.00574 0.03849 0.00074 1.11753 31 13 H 1S -0.68380 -0.00602 0.01372 0.01486 0.00343 32 14 H 1S 0.60736 -0.00782 0.01462 0.01831 -0.01889 33 15 H 1S -0.01714 0.55606 0.26274 0.46512 0.61155 34 16 H 1S 0.00477 0.55596 -0.24844 0.36635 -0.68078 31 32 33 34 31 13 H 1S 0.85511 32 14 H 1S -0.01096 0.86158 33 15 H 1S 0.08154 -0.02604 0.86182 34 16 H 1S -0.02590 0.08139 -0.01033 0.85467 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12357 2 1PX 0.00000 0.98841 3 1PY 0.00000 0.00000 1.09083 4 1PZ 0.00000 0.00000 0.00000 1.06716 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86375 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.84876 7 4 C 1S 0.00000 1.10185 8 1PX 0.00000 0.00000 0.99931 9 1PY 0.00000 0.00000 0.00000 1.00152 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.05076 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86234 12 6 C 1S 0.00000 1.10129 13 1PX 0.00000 0.00000 1.01398 14 1PY 0.00000 0.00000 0.00000 0.98053 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.04482 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.12360 17 1PX 0.00000 1.00212 18 1PY 0.00000 0.00000 1.08576 19 1PZ 0.00000 0.00000 0.00000 1.07113 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86320 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.86266 22 10 H 1S 0.00000 0.84816 23 11 C 1S 0.00000 0.00000 1.11781 24 1PX 0.00000 0.00000 0.00000 1.02491 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02370 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11598 27 12 C 1S 0.00000 1.11865 28 1PX 0.00000 0.00000 1.02472 29 1PY 0.00000 0.00000 0.00000 1.02798 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.11753 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.85511 32 14 H 1S 0.00000 0.86158 33 15 H 1S 0.00000 0.00000 0.86182 34 16 H 1S 0.00000 0.00000 0.00000 0.85467 Gross orbital populations: 1 1 1 C 1S 1.12357 2 1PX 0.98841 3 1PY 1.09083 4 1PZ 1.06716 5 2 H 1S 0.86375 6 3 H 1S 0.84876 7 4 C 1S 1.10185 8 1PX 0.99931 9 1PY 1.00152 10 1PZ 1.05076 11 5 H 1S 0.86234 12 6 C 1S 1.10129 13 1PX 1.01398 14 1PY 0.98053 15 1PZ 1.04482 16 7 C 1S 1.12360 17 1PX 1.00212 18 1PY 1.08576 19 1PZ 1.07113 20 8 H 1S 0.86320 21 9 H 1S 0.86266 22 10 H 1S 0.84816 23 11 C 1S 1.11781 24 1PX 1.02491 25 1PY 1.02370 26 1PZ 1.11598 27 12 C 1S 1.11865 28 1PX 1.02472 29 1PY 1.02798 30 1PZ 1.11753 31 13 H 1S 0.85511 32 14 H 1S 0.86158 33 15 H 1S 0.86182 34 16 H 1S 0.85467 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.269970 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.863746 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.848756 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153434 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862340 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140627 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.282620 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.863204 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862660 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.848158 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.282412 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.288887 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.855110 0.000000 0.000000 0.000000 14 H 0.000000 0.861580 0.000000 0.000000 15 H 0.000000 0.000000 0.861822 0.000000 16 H 0.000000 0.000000 0.000000 0.854673 Mulliken charges: 1 1 C -0.269970 2 H 0.136254 3 H 0.151244 4 C -0.153434 5 H 0.137660 6 C -0.140627 7 C -0.282620 8 H 0.136796 9 H 0.137340 10 H 0.151842 11 C -0.282412 12 C -0.288887 13 H 0.144890 14 H 0.138420 15 H 0.138178 16 H 0.145327 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.017528 4 C -0.015774 6 C -0.003831 7 C 0.006562 11 C 0.000897 12 C -0.005382 APT charges: 1 1 C -0.236070 2 H 0.165080 3 H 0.128019 4 C -0.207965 5 H 0.156253 6 C -0.169233 7 C -0.264959 8 H 0.151543 9 H 0.164187 10 H 0.131238 11 C -0.300776 12 C -0.308726 13 H 0.140164 14 H 0.155328 15 H 0.154962 16 H 0.140918 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057030 4 C -0.051712 6 C -0.017690 7 C 0.030465 11 C -0.005283 12 C -0.012846 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4080 Y= 0.0272 Z= 0.1442 Tot= 0.4336 N-N= 1.438944330416D+02 E-N=-2.457870709229D+02 KE=-2.102904171783D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.059359 -1.075495 2 O -0.955959 -0.973418 3 O -0.931043 -0.943154 4 O -0.805350 -0.817142 5 O -0.752343 -0.778152 6 O -0.658694 -0.680970 7 O -0.620388 -0.612942 8 O -0.588855 -0.586494 9 O -0.534328 -0.501096 10 O -0.514362 -0.491539 11 O -0.505110 -0.503910 12 O -0.461149 -0.479632 13 O -0.458072 -0.450952 14 O -0.439644 -0.447436 15 O -0.428851 -0.458765 16 O -0.334731 -0.359355 17 O -0.326851 -0.354069 18 V 0.016109 -0.261994 19 V 0.035458 -0.252833 20 V 0.095158 -0.218937 21 V 0.179818 -0.173332 22 V 0.194912 -0.196824 23 V 0.209941 -0.237539 24 V 0.213629 -0.156237 25 V 0.216628 -0.201802 26 V 0.219448 -0.169310 27 V 0.222944 -0.244128 28 V 0.228668 -0.244679 29 V 0.236221 -0.239920 30 V 0.236804 -0.194192 31 V 0.239237 -0.204713 32 V 0.245632 -0.210295 33 V 0.245851 -0.218288 34 V 0.249168 -0.209140 Total kinetic energy from orbitals=-2.102904171783D+01 Exact polarizability: 56.317 -1.875 66.369 10.103 2.162 33.573 Approx polarizability: 45.065 -2.017 57.949 10.827 2.240 25.539 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 --- -613.7383 -81.9120 -74.0947 -34.4912 0.0095 0.0220 Low frequencies --- 0.0301 118.2275 215.6470 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.0178044 4.3659109 3.7876881 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 -- -613.7379 115.8530 214.9026 Red. masses -- 7.8076 2.0237 4.2722 Frc consts -- 1.7327 0.0160 0.1162 IR Inten -- 14.6812 0.3167 1.5000 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.19 -0.12 0.04 0.05 0.06 -0.18 -0.18 0.08 2 1 0.19 0.14 -0.12 0.04 0.04 0.14 -0.23 -0.19 0.07 3 1 -0.19 -0.06 0.16 0.07 0.12 0.02 -0.01 -0.14 0.00 4 6 -0.02 0.08 -0.03 0.01 -0.02 0.05 -0.11 -0.10 0.06 5 1 -0.05 -0.06 0.11 0.00 -0.08 0.11 -0.23 -0.09 0.12 6 6 0.01 -0.09 -0.02 0.00 -0.02 -0.05 0.14 -0.05 -0.06 7 6 0.35 -0.06 -0.11 -0.06 0.03 -0.07 0.25 -0.11 -0.07 8 1 -0.06 0.04 0.10 0.03 -0.08 -0.10 0.26 0.01 -0.13 9 1 0.27 -0.06 -0.13 -0.06 0.02 -0.14 0.34 -0.10 -0.09 10 1 -0.18 -0.02 0.16 -0.10 0.09 -0.03 0.05 -0.14 0.02 11 6 -0.34 -0.17 0.14 -0.06 -0.03 -0.17 -0.08 0.21 -0.03 12 6 -0.35 0.03 0.13 0.07 -0.01 0.17 -0.02 0.22 0.03 13 1 0.10 0.06 -0.05 -0.23 0.20 -0.31 -0.22 0.22 -0.02 14 1 0.10 0.06 -0.04 0.01 -0.28 -0.37 -0.17 0.11 -0.03 15 1 0.09 -0.02 -0.03 0.10 -0.26 0.36 0.10 0.16 0.03 16 1 0.11 -0.02 -0.06 0.13 0.26 0.31 0.11 0.29 0.02 4 5 6 A A A Frequencies -- 254.4596 337.2442 370.4018 Red. masses -- 2.7987 2.7270 1.9406 Frc consts -- 0.1068 0.1827 0.1569 IR Inten -- 0.6131 0.6985 1.0432 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 0.16 -0.04 0.22 0.03 0.05 0.03 -0.07 2 1 -0.05 0.04 0.34 0.06 0.24 0.27 -0.05 0.00 -0.05 3 1 -0.16 0.16 0.15 -0.11 0.46 -0.05 0.27 0.08 -0.15 4 6 0.14 0.03 -0.09 -0.11 -0.02 -0.06 -0.12 0.00 0.11 5 1 0.33 0.03 -0.20 -0.10 -0.13 0.04 -0.41 -0.10 0.36 6 6 0.15 0.03 -0.10 -0.13 -0.03 -0.04 0.09 0.04 -0.11 7 6 -0.03 -0.07 0.17 0.06 -0.22 0.02 -0.05 -0.01 0.06 8 1 0.35 0.10 -0.23 -0.21 0.07 0.10 0.37 0.07 -0.33 9 1 -0.03 -0.05 0.34 0.14 -0.19 0.26 0.09 0.00 0.05 10 1 -0.13 -0.21 0.17 0.12 -0.46 -0.07 -0.29 -0.08 0.15 11 6 -0.10 -0.02 -0.08 0.08 0.02 0.00 0.12 -0.01 -0.01 12 6 -0.11 -0.02 -0.08 0.11 0.02 0.00 -0.09 -0.04 0.02 13 1 -0.16 -0.04 -0.06 0.04 0.01 0.02 0.19 -0.02 -0.01 14 1 -0.05 -0.02 -0.12 0.08 0.00 0.00 0.17 0.05 -0.02 15 1 -0.06 -0.01 -0.12 0.13 0.03 -0.02 -0.17 -0.01 0.03 16 1 -0.17 -0.04 -0.07 0.08 0.03 0.01 -0.14 -0.08 0.01 7 8 9 A A A Frequencies -- 470.0185 583.6013 617.8250 Red. masses -- 3.6042 2.3675 1.0724 Frc consts -- 0.4691 0.4751 0.2412 IR Inten -- 4.8840 2.1368 2.3562 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.02 0.09 0.05 -0.08 0.06 0.00 0.01 0.01 2 1 -0.11 -0.01 0.16 -0.14 -0.12 -0.29 0.04 0.02 -0.02 3 1 -0.07 0.07 0.02 0.22 -0.44 0.17 -0.04 -0.01 0.04 4 6 0.06 0.04 -0.06 0.09 0.15 0.14 0.00 0.00 0.02 5 1 0.22 0.10 -0.21 0.19 0.09 0.10 0.04 0.01 -0.01 6 6 -0.07 0.02 0.06 -0.14 0.10 -0.14 -0.01 0.00 0.02 7 6 0.14 0.01 -0.09 -0.02 -0.09 -0.06 0.00 -0.01 0.01 8 1 -0.24 0.02 0.21 -0.20 0.01 -0.10 0.03 0.00 -0.01 9 1 0.16 0.02 -0.15 0.18 -0.05 0.29 0.06 -0.01 -0.01 10 1 0.07 0.06 -0.04 -0.04 -0.49 -0.16 -0.06 -0.02 0.04 11 6 0.26 0.02 -0.11 0.00 0.00 0.00 -0.01 0.00 -0.05 12 6 -0.27 -0.08 0.11 0.00 0.00 0.00 0.00 0.00 -0.05 13 1 0.29 0.03 -0.11 -0.04 0.00 0.01 0.45 0.04 -0.11 14 1 0.29 0.02 -0.14 0.02 0.00 -0.02 -0.41 -0.03 0.24 15 1 -0.32 -0.09 0.16 0.03 0.01 -0.01 -0.43 -0.12 0.26 16 1 -0.31 -0.07 0.12 -0.01 0.00 0.00 0.48 0.13 -0.13 10 11 12 A A A Frequencies -- 680.5014 784.5127 850.0840 Red. masses -- 1.1363 1.2384 1.0411 Frc consts -- 0.3100 0.4491 0.4433 IR Inten -- 25.0417 1.4272 11.5646 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.01 -0.02 0.03 0.02 0.00 0.00 0.00 2 1 -0.26 -0.13 0.26 0.41 0.19 -0.38 0.00 0.00 0.00 3 1 0.23 0.16 -0.16 -0.34 -0.21 0.22 0.02 0.00 -0.01 4 6 0.04 0.00 -0.03 -0.08 -0.03 0.05 0.00 0.00 0.00 5 1 -0.27 -0.09 0.24 0.09 0.01 -0.09 0.03 0.01 -0.02 6 6 0.06 0.02 -0.04 0.07 0.00 -0.04 0.00 0.00 0.00 7 6 0.01 0.03 -0.02 0.01 0.02 -0.02 0.00 0.00 0.00 8 1 -0.27 -0.02 0.23 0.01 -0.01 0.00 0.03 0.00 -0.03 9 1 -0.38 0.03 0.34 -0.39 0.01 0.30 0.01 0.00 -0.01 10 1 0.36 -0.08 -0.21 0.34 -0.03 -0.19 0.01 0.01 -0.01 11 6 -0.03 -0.01 0.01 0.02 0.00 -0.01 -0.02 0.00 -0.04 12 6 -0.03 0.00 0.02 -0.02 -0.01 0.01 -0.02 0.00 -0.03 13 1 0.06 -0.01 0.01 0.04 0.03 -0.03 0.11 -0.40 0.25 14 1 -0.08 0.00 0.06 0.04 -0.01 -0.03 0.06 0.44 0.21 15 1 -0.09 -0.03 0.07 -0.03 -0.02 0.03 0.28 -0.38 0.19 16 1 0.05 0.03 0.01 -0.05 0.01 0.03 -0.10 0.41 0.27 13 14 15 A A A Frequencies -- 913.3257 935.5241 943.3167 Red. masses -- 1.2808 1.1836 1.0489 Frc consts -- 0.6295 0.6103 0.5499 IR Inten -- 1.2759 33.0123 0.6576 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 -0.03 0.02 0.01 -0.04 0.00 0.00 0.00 2 1 0.50 0.08 0.20 -0.19 -0.07 0.16 0.00 0.00 0.02 3 1 -0.14 0.32 -0.13 0.29 0.15 -0.17 -0.06 0.00 0.03 4 6 0.01 -0.06 0.01 -0.04 -0.01 0.05 0.01 0.01 0.00 5 1 -0.04 0.05 -0.03 0.39 0.15 -0.34 -0.06 -0.03 0.07 6 6 -0.01 0.06 0.01 -0.05 0.00 0.05 -0.01 0.00 0.00 7 6 -0.01 0.08 -0.03 0.02 -0.01 -0.04 0.00 0.00 0.00 8 1 -0.03 -0.07 -0.03 0.44 0.02 -0.36 0.05 -0.01 -0.05 9 1 0.48 0.12 0.22 -0.18 -0.01 0.12 0.00 -0.01 -0.04 10 1 0.01 -0.37 -0.14 0.30 -0.01 -0.16 0.05 0.03 -0.01 11 6 -0.03 0.01 0.01 -0.02 0.00 0.01 -0.01 0.00 -0.04 12 6 -0.01 -0.02 0.01 -0.01 -0.01 0.02 0.01 0.00 0.04 13 1 -0.12 -0.02 0.04 -0.02 0.02 0.00 0.46 0.13 -0.16 14 1 -0.12 -0.02 0.06 -0.05 -0.04 0.02 -0.46 -0.13 0.24 15 1 -0.11 -0.02 0.05 -0.04 0.02 0.00 0.41 0.09 -0.24 16 1 -0.14 -0.03 0.05 -0.03 -0.03 0.00 -0.42 -0.09 0.12 16 17 18 A A A Frequencies -- 978.0424 980.5124 1042.6745 Red. masses -- 1.3201 1.2472 1.2803 Frc consts -- 0.7440 0.7065 0.8201 IR Inten -- 2.0501 2.5043 2.6531 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.03 -0.01 0.06 0.00 -0.05 0.06 0.04 2 1 0.24 0.12 -0.27 0.00 0.07 -0.24 0.02 0.09 -0.36 3 1 0.10 -0.02 0.00 0.41 0.01 -0.11 0.44 -0.02 -0.09 4 6 0.10 0.03 -0.07 -0.03 -0.02 0.03 0.01 -0.04 -0.04 5 1 -0.36 -0.14 0.35 0.25 0.00 -0.16 0.06 -0.13 0.00 6 6 -0.07 0.01 0.05 0.08 0.01 -0.06 0.01 -0.04 0.05 7 6 0.02 -0.05 0.00 -0.02 -0.04 0.03 0.03 0.07 -0.04 8 1 0.36 0.09 -0.27 -0.29 0.02 0.27 0.00 -0.14 0.00 9 1 -0.01 -0.05 -0.16 0.27 -0.05 -0.32 -0.06 0.08 0.35 10 1 0.34 0.12 -0.12 0.21 0.09 -0.05 -0.37 -0.19 0.09 11 6 -0.01 0.02 0.01 -0.03 0.02 0.01 0.03 0.01 -0.02 12 6 -0.01 -0.02 0.00 0.00 -0.03 0.01 -0.04 -0.01 0.02 13 1 -0.24 -0.05 0.07 -0.18 -0.05 0.07 -0.21 -0.11 0.08 14 1 -0.12 -0.05 0.06 -0.24 -0.06 0.13 -0.24 -0.07 0.14 15 1 -0.21 -0.04 0.11 -0.22 -0.01 0.10 0.23 0.02 -0.13 16 1 -0.12 -0.01 0.05 -0.28 -0.05 0.09 0.22 -0.03 -0.08 19 20 21 A A A Frequencies -- 1046.6747 1086.7003 1102.8020 Red. masses -- 1.3436 1.2882 1.2467 Frc consts -- 0.8673 0.8963 0.8933 IR Inten -- 12.2316 59.0028 99.2732 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 -0.02 -0.01 -0.02 0.00 0.07 0.04 -0.06 2 1 0.41 0.06 0.14 0.13 0.03 0.01 -0.34 -0.11 0.17 3 1 -0.01 0.29 -0.16 0.06 0.11 -0.07 -0.43 -0.19 0.20 4 6 0.01 0.05 0.05 0.01 0.02 0.01 0.00 0.01 0.02 5 1 0.02 0.16 -0.06 -0.01 0.09 -0.03 -0.03 0.01 0.03 6 6 -0.02 0.05 -0.06 -0.01 0.00 0.01 0.01 -0.02 0.02 7 6 0.02 -0.07 0.02 0.09 -0.02 -0.06 0.01 0.00 -0.02 8 1 -0.09 0.14 0.06 -0.04 0.03 0.05 0.01 -0.09 -0.02 9 1 -0.34 -0.09 -0.18 -0.40 -0.03 0.15 -0.02 0.00 0.05 10 1 -0.06 0.27 0.14 -0.48 0.06 0.23 -0.06 -0.05 0.01 11 6 0.05 0.01 -0.02 -0.04 -0.01 0.00 0.09 0.03 -0.02 12 6 -0.05 -0.01 0.03 0.10 0.01 -0.03 -0.01 0.00 -0.01 13 1 -0.27 -0.11 0.09 0.03 -0.03 0.01 -0.50 -0.13 0.13 14 1 -0.22 -0.06 0.13 -0.02 0.02 0.01 -0.39 -0.17 0.20 15 1 0.25 0.02 -0.14 -0.39 0.01 0.18 -0.11 -0.03 0.07 16 1 0.32 -0.01 -0.10 -0.50 -0.06 0.13 -0.12 0.04 0.06 22 23 24 A A A Frequencies -- 1132.5344 1169.4234 1252.8944 Red. masses -- 1.5153 1.3562 1.1457 Frc consts -- 1.1451 1.0928 1.0596 IR Inten -- 0.5306 3.2789 0.8413 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.05 0.02 -0.02 0.04 0.02 0.05 2 1 0.04 0.01 -0.03 -0.02 0.06 -0.13 0.03 0.00 0.08 3 1 0.08 0.06 -0.05 -0.06 0.20 -0.08 0.15 -0.18 0.10 4 6 0.00 0.00 0.00 0.04 0.10 0.04 0.00 -0.04 -0.02 5 1 0.02 0.01 -0.01 -0.30 0.56 -0.13 -0.36 0.50 -0.22 6 6 0.00 0.00 0.00 0.07 -0.07 0.04 0.02 -0.03 0.02 7 6 0.01 0.00 0.00 -0.03 -0.04 -0.02 -0.04 0.00 -0.05 8 1 -0.02 0.00 0.01 -0.06 -0.63 -0.12 0.13 0.59 0.21 9 1 -0.02 0.00 0.01 -0.01 -0.06 -0.12 -0.03 -0.01 -0.07 10 1 -0.06 0.02 0.04 0.02 -0.20 -0.08 -0.07 -0.21 -0.10 11 6 0.05 0.01 0.14 -0.01 0.00 0.00 0.01 0.00 0.00 12 6 -0.05 -0.01 -0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 13 1 -0.04 0.44 -0.19 0.04 0.00 -0.01 -0.02 0.01 0.00 14 1 -0.05 -0.47 -0.13 0.04 0.01 -0.02 -0.04 -0.01 0.02 15 1 0.22 -0.42 0.13 0.02 0.00 -0.01 0.03 0.01 -0.02 16 1 -0.08 0.42 0.17 0.02 0.01 0.00 0.01 0.01 0.01 25 26 27 A A A Frequencies -- 1299.0190 1313.5402 1327.4443 Red. masses -- 1.1900 1.0243 1.1122 Frc consts -- 1.1831 1.0413 1.1547 IR Inten -- 3.4082 0.1009 14.1765 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.02 0.00 0.00 -0.01 0.01 0.00 0.00 2 1 -0.14 -0.02 -0.28 -0.04 -0.01 -0.02 -0.06 -0.02 -0.09 3 1 -0.24 0.38 -0.14 -0.04 0.04 -0.01 -0.07 0.09 -0.02 4 6 0.02 0.07 0.04 0.00 0.01 0.01 0.01 -0.01 0.01 5 1 0.25 -0.27 0.16 0.03 -0.03 0.02 -0.02 0.04 -0.01 6 6 0.05 -0.05 0.04 0.01 -0.01 0.01 0.00 -0.01 -0.01 7 6 -0.03 0.01 -0.03 0.00 0.00 -0.01 -0.01 -0.01 -0.01 8 1 0.12 0.37 0.17 0.02 0.04 0.02 0.01 0.06 0.02 9 1 -0.14 -0.04 -0.27 -0.04 -0.01 -0.02 0.06 0.01 0.10 10 1 -0.07 -0.44 -0.13 -0.03 -0.05 -0.01 0.02 0.10 0.02 11 6 0.00 -0.01 0.00 0.00 0.02 0.00 -0.02 0.07 0.00 12 6 0.00 0.00 0.00 0.01 -0.03 0.00 -0.01 0.06 0.00 13 1 0.03 -0.06 0.03 -0.20 0.43 -0.25 0.19 -0.34 0.24 14 1 0.02 -0.05 -0.04 0.01 0.46 0.25 -0.01 -0.36 -0.26 15 1 -0.01 0.06 -0.04 0.15 -0.38 0.22 0.16 -0.38 0.29 16 1 0.01 0.06 0.03 -0.02 -0.41 -0.21 -0.06 -0.44 -0.27 28 29 30 A A A Frequencies -- 1329.8225 1376.9372 1517.3138 Red. masses -- 1.0977 1.9444 5.4329 Frc consts -- 1.1438 2.1720 7.3693 IR Inten -- 16.8110 18.5618 1.1286 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.03 -0.09 0.01 -0.08 -0.07 0.12 -0.14 2 1 0.25 0.06 0.40 0.30 0.11 0.42 -0.15 0.06 0.07 3 1 0.21 -0.39 0.09 0.14 -0.28 0.00 -0.21 -0.19 0.05 4 6 -0.03 0.03 -0.02 0.00 0.16 0.04 0.15 -0.16 0.11 5 1 0.08 -0.15 0.05 0.17 -0.15 0.15 0.01 -0.02 0.11 6 6 0.02 0.03 0.02 0.07 -0.15 0.04 0.07 0.19 0.10 7 6 0.02 0.03 0.03 -0.07 -0.05 -0.08 -0.02 -0.13 -0.13 8 1 -0.01 -0.16 -0.04 0.10 0.22 0.15 0.00 0.05 0.11 9 1 -0.26 -0.04 -0.40 0.32 0.02 0.43 -0.09 -0.10 0.05 10 1 -0.05 -0.45 -0.09 0.03 0.32 0.00 -0.24 0.09 0.06 11 6 0.00 0.02 0.00 0.00 0.00 0.00 -0.13 0.30 0.03 12 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.33 0.03 13 1 0.05 -0.07 0.06 0.00 0.00 0.00 0.26 0.05 0.12 14 1 -0.01 -0.10 -0.06 0.00 -0.01 0.00 0.13 0.04 -0.29 15 1 0.05 -0.10 0.07 -0.01 0.01 -0.01 0.11 0.01 -0.28 16 1 -0.02 -0.10 -0.06 0.00 0.01 0.01 0.25 0.05 0.13 31 32 33 A A A Frequencies -- 1647.7763 1664.9328 2705.1051 Red. masses -- 8.7003 7.6087 1.0862 Frc consts -- 13.9181 12.4266 4.6830 IR Inten -- 2.1626 0.1324 1.1938 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.14 0.18 0.21 -0.12 0.19 0.00 0.02 0.02 2 1 0.04 -0.14 0.00 0.01 -0.15 -0.07 0.05 -0.14 0.00 3 1 0.08 0.17 0.07 0.05 0.14 0.09 -0.07 -0.09 -0.22 4 6 -0.25 0.27 -0.18 -0.25 0.12 -0.22 0.00 0.00 0.00 5 1 -0.02 -0.04 -0.11 0.12 -0.32 0.00 0.03 0.04 0.05 6 6 -0.06 -0.26 -0.09 0.22 0.32 0.27 0.00 0.00 0.00 7 6 0.08 0.13 0.11 -0.18 -0.26 -0.24 0.00 0.00 0.00 8 1 -0.03 -0.10 -0.10 0.03 -0.33 0.05 -0.01 0.01 -0.01 9 1 0.01 0.08 0.02 0.05 -0.19 0.08 0.00 -0.04 0.00 10 1 0.09 -0.08 0.03 -0.15 0.14 -0.12 0.03 -0.02 0.05 11 6 -0.06 0.40 -0.01 0.02 -0.04 0.00 -0.02 0.00 -0.06 12 6 0.07 -0.39 0.00 -0.02 0.05 0.01 0.02 0.00 0.05 13 1 0.09 0.04 0.20 -0.01 -0.01 -0.01 0.02 0.29 0.40 14 1 -0.10 0.00 -0.19 -0.02 -0.03 0.04 0.28 -0.25 0.36 15 1 -0.08 -0.04 -0.19 0.05 0.00 0.01 -0.14 -0.28 -0.31 16 1 0.09 -0.01 0.19 -0.01 -0.01 -0.03 -0.12 0.23 -0.35 34 35 36 A A A Frequencies -- 2708.6380 2712.2762 2737.4507 Red. masses -- 1.0888 1.0880 1.1065 Frc consts -- 4.7064 4.7158 4.8855 IR Inten -- 21.6388 14.4920 83.5074 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 -0.05 0.00 0.03 0.02 0.00 0.00 0.00 2 1 -0.15 0.43 0.01 0.07 -0.21 -0.01 0.02 -0.05 0.00 3 1 0.19 0.25 0.62 -0.08 -0.11 -0.27 0.00 0.00 -0.02 4 6 0.01 0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 5 1 -0.09 -0.12 -0.15 0.06 0.07 0.09 0.01 0.02 0.02 6 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 7 6 -0.01 0.02 -0.03 -0.02 0.05 -0.05 0.00 0.00 0.00 8 1 -0.06 0.04 -0.07 -0.16 0.09 -0.19 0.02 -0.01 0.02 9 1 0.01 -0.22 0.01 0.02 -0.48 0.02 0.00 0.05 0.00 10 1 0.15 -0.08 0.32 0.29 -0.16 0.62 -0.01 0.00 -0.02 11 6 0.00 0.00 -0.01 0.01 0.00 0.01 0.02 0.00 0.06 12 6 0.01 0.00 0.02 0.00 0.00 -0.01 0.03 0.01 0.07 13 1 0.01 0.06 0.09 0.00 -0.06 -0.09 -0.02 -0.27 -0.36 14 1 0.05 -0.04 0.06 -0.07 0.06 -0.08 -0.26 0.23 -0.33 15 1 -0.05 -0.11 -0.12 0.02 0.04 0.05 -0.17 -0.35 -0.37 16 1 -0.04 0.07 -0.10 0.02 -0.04 0.07 -0.14 0.27 -0.41 37 38 39 A A A Frequencies -- 2751.8422 2760.4853 2763.5490 Red. masses -- 1.0739 1.0666 1.0592 Frc consts -- 4.7912 4.7887 4.7661 IR Inten -- 51.3144 101.8975 80.2696 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.01 -0.02 0.00 0.02 -0.02 0.03 2 1 0.05 -0.15 -0.01 -0.09 0.28 0.02 -0.12 0.40 0.04 3 1 -0.03 -0.04 -0.11 0.00 -0.03 -0.03 -0.10 -0.16 -0.35 4 6 0.02 0.03 0.03 -0.02 -0.02 -0.03 0.02 0.02 0.03 5 1 -0.29 -0.36 -0.46 0.22 0.29 0.36 -0.20 -0.25 -0.32 6 6 -0.03 0.02 -0.04 -0.02 0.01 -0.03 0.02 -0.01 0.02 7 6 -0.01 0.01 -0.01 0.00 0.02 -0.01 0.00 -0.01 0.00 8 1 0.42 -0.23 0.49 0.30 -0.17 0.35 -0.24 0.13 -0.28 9 1 0.01 -0.16 0.01 0.01 -0.17 0.01 -0.01 0.07 0.00 10 1 0.06 -0.03 0.13 0.02 -0.01 0.05 -0.02 0.00 -0.04 11 6 0.00 0.00 0.00 -0.01 0.03 0.00 -0.01 0.03 0.01 12 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 13 1 0.00 -0.02 -0.03 -0.03 -0.19 -0.30 -0.03 -0.22 -0.34 14 1 0.01 -0.01 0.01 0.18 -0.14 0.25 0.18 -0.14 0.24 15 1 -0.01 -0.02 -0.02 0.08 0.14 0.18 0.03 0.05 0.07 16 1 0.01 -0.02 0.04 -0.07 0.11 -0.20 -0.04 0.06 -0.11 40 41 42 A A A Frequencies -- 2766.1182 2773.4430 2777.0513 Red. masses -- 1.0524 1.0520 1.0527 Frc consts -- 4.7443 4.7675 4.7831 IR Inten -- 50.9791 44.4643 138.9411 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.01 0.02 -0.03 0.02 0.00 0.00 0.00 2 1 -0.11 0.36 0.03 -0.15 0.49 0.04 -0.01 0.03 0.00 3 1 -0.06 -0.11 -0.21 -0.08 -0.15 -0.30 -0.01 -0.02 -0.04 4 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.06 0.08 0.10 0.01 0.01 0.01 -0.04 -0.04 -0.06 6 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 -0.03 -0.03 0.01 0.03 0.02 -0.01 -0.03 -0.02 8 1 0.11 -0.06 0.13 0.04 -0.02 0.05 0.02 -0.01 0.02 9 1 -0.04 0.52 -0.05 0.03 -0.44 0.04 -0.03 0.42 -0.04 10 1 0.17 -0.12 0.35 -0.11 0.08 -0.24 0.13 -0.09 0.27 11 6 0.00 0.00 0.00 0.01 -0.03 0.00 0.01 -0.02 0.00 12 6 0.00 0.03 -0.01 0.00 0.00 0.00 0.00 -0.05 0.00 13 1 0.01 0.04 0.06 0.03 0.22 0.34 0.02 0.15 0.23 14 1 -0.04 0.03 -0.06 -0.23 0.18 -0.30 -0.14 0.11 -0.19 15 1 -0.12 -0.21 -0.26 0.00 0.01 0.01 0.18 0.32 0.39 16 1 0.11 -0.19 0.33 -0.01 0.02 -0.02 -0.15 0.25 -0.44 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 412.62281 472.77226 742.66437 X 0.99657 -0.07776 0.02816 Y 0.07761 0.99696 0.00613 Z -0.02855 -0.00392 0.99958 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20991 0.18320 0.11663 Rotational constants (GHZ): 4.37383 3.81736 2.43009 1 imaginary frequencies ignored. Zero-point vibrational energy 339719.0 (Joules/Mol) 81.19478 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 166.69 309.20 366.11 485.22 532.92 (Kelvin) 676.25 839.67 888.91 979.09 1128.74 1223.08 1314.07 1346.01 1357.22 1407.18 1410.74 1500.17 1505.93 1563.52 1586.68 1629.46 1682.54 1802.63 1869.00 1889.89 1909.89 1913.32 1981.10 2183.07 2370.78 2395.46 3892.04 3897.12 3902.36 3938.58 3959.28 3971.72 3976.13 3979.82 3990.36 3995.55 Zero-point correction= 0.129392 (Hartree/Particle) Thermal correction to Energy= 0.135949 Thermal correction to Enthalpy= 0.136893 Thermal correction to Gibbs Free Energy= 0.099704 Sum of electronic and zero-point Energies= 0.240677 Sum of electronic and thermal Energies= 0.247234 Sum of electronic and thermal Enthalpies= 0.248179 Sum of electronic and thermal Free Energies= 0.210990 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.309 24.997 78.271 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.474 Vibrational 83.532 19.036 12.667 Vibration 1 0.608 1.936 3.168 Vibration 2 0.645 1.818 2.002 Vibration 3 0.665 1.755 1.699 Vibration 4 0.718 1.601 1.225 Vibration 5 0.742 1.533 1.078 Vibration 6 0.827 1.317 0.738 Vibration 7 0.940 1.067 0.479 Vibration 8 0.978 0.994 0.420 Q Log10(Q) Ln(Q) Total Bot 0.137789D-45 -45.860785 -105.598359 Total V=0 0.452200D+14 13.655331 31.442561 Vib (Bot) 0.345997D-58 -58.460927 -134.611260 Vib (Bot) 1 0.176560D+01 0.246893 0.568493 Vib (Bot) 2 0.922381D+00 -0.035090 -0.080797 Vib (Bot) 3 0.765372D+00 -0.116127 -0.267393 Vib (Bot) 4 0.551552D+00 -0.258414 -0.595020 Vib (Bot) 5 0.491383D+00 -0.308580 -0.710532 Vib (Bot) 6 0.358862D+00 -0.445073 -1.024818 Vib (Bot) 7 0.260164D+00 -0.584752 -1.346442 Vib (Bot) 8 0.237246D+00 -0.624802 -1.438659 Vib (V=0) 0.113550D+02 1.055188 2.429660 Vib (V=0) 1 0.233504D+01 0.368294 0.848027 Vib (V=0) 2 0.154918D+01 0.190103 0.437728 Vib (V=0) 3 0.141422D+01 0.150516 0.346577 Vib (V=0) 4 0.124445D+01 0.094978 0.218695 Vib (V=0) 5 0.120104D+01 0.079557 0.183188 Vib (V=0) 6 0.111545D+01 0.047451 0.109260 Vib (V=0) 7 0.106364D+01 0.026793 0.061693 Vib (V=0) 8 0.105343D+01 0.022606 0.052052 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.136253D+06 5.134345 11.822267 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001030222 0.005575215 0.016103235 2 1 -0.000002072 0.000001890 0.000019855 3 1 -0.000002210 -0.000015468 -0.000005659 4 6 -0.000000882 0.000013356 0.000018795 5 1 0.000012873 -0.000007611 -0.000025036 6 6 0.000034706 -0.000037654 -0.000029694 7 6 0.004425574 -0.003226072 0.012557674 8 1 -0.000009524 0.000010388 0.000041894 9 1 0.000008241 -0.000003055 -0.000004122 10 1 0.000017582 0.000011232 -0.000013291 11 6 0.000994040 -0.005572639 -0.016108051 12 6 -0.004441976 0.003244222 -0.012540511 13 1 0.000006304 0.000010717 0.000005143 14 1 0.000007326 -0.000000296 -0.000010317 15 1 -0.000008184 -0.000005231 -0.000013883 16 1 -0.000011577 0.000001008 0.000003968 ------------------------------------------------------------------- Cartesian Forces: Max 0.016108051 RMS 0.004467914 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015715355 RMS 0.002023513 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 --- 0.00270 0.00682 0.00861 0.01028 0.01521 Eigenvalues --- 0.01673 0.01880 0.02039 0.02425 0.02673 Eigenvalues --- 0.02910 0.03300 0.03381 0.03629 0.04005 Eigenvalues --- 0.04829 0.04893 0.05461 0.05817 0.06349 Eigenvalues --- 0.07865 0.08602 0.09702 0.10637 0.10893 Eigenvalues --- 0.11613 0.23258 0.23370 0.25876 0.26013 Eigenvalues --- 0.26420 0.26576 0.27377 0.27538 0.27754 Eigenvalues --- 0.27864 0.38531 0.60551 0.61199 0.66421 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Angle between quadratic step and forces= 48.22 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00048676 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04616 0.00000 0.00000 -0.00002 -0.00002 2.04614 R2 2.05258 0.00001 0.00000 0.00006 0.00006 2.05265 R3 2.58029 0.00004 0.00000 0.00001 0.00001 2.58030 R4 4.02022 0.01572 0.00000 0.00000 0.00000 4.02022 R5 2.05916 0.00000 0.00000 0.00000 0.00000 2.05916 R6 2.70337 0.00080 0.00000 0.00008 0.00008 2.70345 R7 2.57488 -0.00022 0.00000 -0.00004 -0.00004 2.57484 R8 2.06021 0.00000 0.00000 -0.00005 -0.00005 2.06017 R9 5.16874 0.00349 0.00000 0.00064 0.00064 5.16938 R10 2.04358 0.00001 0.00000 0.00004 0.00004 2.04362 R11 2.04973 0.00042 0.00000 -0.00006 -0.00006 2.04968 R12 4.15740 0.00761 0.00000 0.00000 0.00000 4.15740 R13 4.18697 0.00315 0.00000 -0.00072 -0.00072 4.18625 R14 2.57870 -0.00081 0.00000 -0.00001 -0.00001 2.57869 R15 2.04860 0.00001 0.00000 0.00006 0.00006 2.04866 R16 2.04789 -0.00001 0.00000 -0.00004 -0.00004 2.04785 R17 2.04422 0.00000 0.00000 0.00002 0.00002 2.04424 R18 2.04545 -0.00042 0.00000 -0.00004 -0.00004 2.04541 A1 1.97670 -0.00004 0.00000 0.00002 0.00002 1.97672 A2 2.11892 0.00030 0.00000 0.00003 0.00003 2.11894 A3 1.77554 0.00046 0.00000 0.00023 0.00023 1.77577 A4 2.13576 -0.00017 0.00000 -0.00009 -0.00009 2.13567 A5 1.48549 0.00027 0.00000 -0.00004 -0.00004 1.48545 A6 1.74301 -0.00093 0.00000 -0.00006 -0.00006 1.74295 A7 2.10675 -0.00016 0.00000 0.00006 0.00006 2.10681 A8 2.11184 0.00052 0.00000 0.00009 0.00009 2.11194 A9 2.05010 -0.00031 0.00000 -0.00019 -0.00019 2.04991 A10 2.11489 0.00092 0.00000 -0.00011 -0.00011 2.11479 A11 2.04843 -0.00032 0.00000 -0.00006 -0.00006 2.04837 A12 1.75134 0.00050 0.00000 -0.00035 -0.00035 1.75099 A13 2.10650 -0.00047 0.00000 0.00028 0.00028 2.10678 A14 1.06517 0.00056 0.00000 -0.00045 -0.00045 1.06473 A15 1.75570 -0.00025 0.00000 0.00145 0.00145 1.75716 A16 2.12521 -0.00023 0.00000 -0.00005 -0.00005 2.12516 A17 2.14345 0.00077 0.00000 0.00001 0.00001 2.14347 A18 1.97791 -0.00019 0.00000 0.00006 0.00006 1.97797 A19 1.49942 0.00088 0.00000 0.00089 0.00089 1.50031 A20 1.91990 -0.00191 0.00000 0.00010 0.00010 1.92000 A21 1.54506 0.00063 0.00000 -0.00030 -0.00030 1.54476 A22 1.53335 0.00086 0.00000 0.00022 0.00022 1.53356 A23 2.11669 -0.00003 0.00000 -0.00003 -0.00003 2.11666 A24 2.12079 0.00026 0.00000 0.00002 0.00002 2.12082 A25 1.99169 -0.00003 0.00000 -0.00001 -0.00001 1.99169 A26 2.12810 0.00071 0.00000 -0.00004 -0.00004 2.12806 A27 2.12377 -0.00059 0.00000 0.00000 0.00000 2.12377 A28 1.99483 0.00020 0.00000 0.00001 0.00001 1.99484 A29 1.43292 0.00153 0.00000 -0.00055 -0.00055 1.43238 A30 1.38530 0.00155 0.00000 0.00020 0.00020 1.38550 D1 -0.03381 0.00028 0.00000 -0.00096 -0.00096 -0.03477 D2 -2.98868 0.00001 0.00000 -0.00068 -0.00068 -2.98937 D3 -2.81212 0.00000 0.00000 -0.00080 -0.00080 -2.81292 D4 0.51620 -0.00027 0.00000 -0.00053 -0.00053 0.51566 D5 1.89241 0.00030 0.00000 -0.00070 -0.00070 1.89170 D6 -1.06247 0.00003 0.00000 -0.00043 -0.00043 -1.06290 D7 3.10780 -0.00021 0.00000 0.00021 0.00021 3.10801 D8 0.96261 -0.00005 0.00000 0.00034 0.00034 0.96295 D9 -1.03060 0.00006 0.00000 0.00034 0.00034 -1.03026 D10 -1.20723 -0.00020 0.00000 0.00022 0.00022 -1.20701 D11 2.93077 -0.00004 0.00000 0.00035 0.00035 2.93112 D12 0.93756 0.00006 0.00000 0.00035 0.00035 0.93791 D13 0.92280 -0.00034 0.00000 0.00012 0.00012 0.92292 D14 -1.22239 -0.00018 0.00000 0.00025 0.00025 -1.22214 D15 3.06759 -0.00008 0.00000 0.00025 0.00025 3.06784 D16 -0.00991 -0.00005 0.00000 0.00099 0.00099 -0.00892 D17 2.95790 0.00070 0.00000 0.00175 0.00175 2.95964 D18 1.07724 0.00080 0.00000 0.00027 0.00027 1.07750 D19 -2.97064 -0.00033 0.00000 0.00122 0.00122 -2.96941 D20 -0.00284 0.00042 0.00000 0.00199 0.00199 -0.00085 D21 -1.88350 0.00052 0.00000 0.00050 0.00050 -1.88299 D22 2.96789 0.00045 0.00000 -0.00017 -0.00017 2.96773 D23 -0.48041 0.00187 0.00000 -0.00006 -0.00006 -0.48047 D24 0.00585 -0.00035 0.00000 -0.00092 -0.00092 0.00493 D25 2.84072 0.00107 0.00000 -0.00081 -0.00081 2.83991 D26 1.49230 -0.00002 0.00000 0.00053 0.00053 1.49283 D27 -1.95601 0.00140 0.00000 0.00064 0.00064 -1.95537 D28 -1.03063 -0.00015 0.00000 0.00001 0.00001 -1.03062 D29 1.06422 0.00058 0.00000 0.00013 0.00013 1.06435 D30 -3.13606 0.00011 0.00000 -0.00028 -0.00028 -3.13634 D31 2.05804 -0.00116 0.00000 0.00006 0.00006 2.05810 D32 -1.36688 0.00013 0.00000 0.00014 0.00014 -1.36674 D33 -0.90219 -0.00024 0.00000 -0.00002 -0.00002 -0.90221 D34 1.71274 -0.00044 0.00000 0.00039 0.00039 1.71313 D35 -1.73218 0.00091 0.00000 0.00024 0.00024 -1.73194 D36 -2.80942 -0.00098 0.00000 0.00007 0.00007 -2.80936 D37 0.02884 0.00038 0.00000 -0.00008 -0.00008 0.02876 D38 -0.03542 -0.00033 0.00000 0.00003 0.00003 -0.03539 D39 2.80284 0.00102 0.00000 -0.00012 -0.00012 2.80272 D40 -1.54765 -0.00124 0.00000 -0.00022 -0.00022 -1.54788 D41 1.87657 -0.00236 0.00000 -0.00009 -0.00009 1.87648 D42 1.44691 0.00112 0.00000 -0.00021 -0.00021 1.44670 D43 -1.97653 0.00247 0.00000 -0.00036 -0.00036 -1.97689 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 16:30:02 2018.