Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4884. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 23-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\spk15\Y3C\Exercise 1\Product2 Min PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------ product2_PM6 ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.4252 0.10533 0.28642 C 0.7706 -1.24066 -0.10129 C -0.77016 -1.18791 -0.24979 C -1.40402 0.0836 0.35007 C -0.67967 1.30123 -0.14865 C 0.65798 1.30147 -0.19108 H 1.50325 0.16605 1.39719 H 1.21031 -1.58909 -1.07296 H -1.04008 -1.23945 -1.33815 H -2.47982 0.12735 0.09957 H -1.28584 2.14253 -0.46395 H 1.24263 2.14299 -0.54882 H -1.34417 0.04885 1.46084 H -1.23193 -2.09559 0.22434 H 1.05235 -2.01032 0.65925 H 2.46917 0.12825 -0.09137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5461 estimate D2E/DX2 ! ! R2 R(1,6) 1.4991 estimate D2E/DX2 ! ! R3 R(1,7) 1.1152 estimate D2E/DX2 ! ! R4 R(1,16) 1.1105 estimate D2E/DX2 ! ! R5 R(2,3) 1.5488 estimate D2E/DX2 ! ! R6 R(2,8) 1.122 estimate D2E/DX2 ! ! R7 R(2,15) 1.1181 estimate D2E/DX2 ! ! R8 R(3,4) 1.5422 estimate D2E/DX2 ! ! R9 R(3,9) 1.1225 estimate D2E/DX2 ! ! R10 R(3,14) 1.1234 estimate D2E/DX2 ! ! R11 R(4,5) 1.502 estimate D2E/DX2 ! ! R12 R(4,10) 1.1054 estimate D2E/DX2 ! ! R13 R(4,13) 1.1129 estimate D2E/DX2 ! ! R14 R(5,6) 1.3383 estimate D2E/DX2 ! ! R15 R(5,11) 1.0838 estimate D2E/DX2 ! ! R16 R(6,12) 1.0853 estimate D2E/DX2 ! ! A1 A(2,1,6) 113.4566 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.075 estimate D2E/DX2 ! ! A3 A(2,1,16) 109.3102 estimate D2E/DX2 ! ! A4 A(6,1,7) 108.0376 estimate D2E/DX2 ! ! A5 A(6,1,16) 110.8731 estimate D2E/DX2 ! ! A6 A(7,1,16) 105.7808 estimate D2E/DX2 ! ! A7 A(1,2,3) 114.5555 estimate D2E/DX2 ! ! A8 A(1,2,8) 108.7586 estimate D2E/DX2 ! ! A9 A(1,2,15) 108.7835 estimate D2E/DX2 ! ! A10 A(3,2,8) 108.5062 estimate D2E/DX2 ! ! A11 A(3,2,15) 109.8373 estimate D2E/DX2 ! ! A12 A(8,2,15) 106.0541 estimate D2E/DX2 ! ! A13 A(2,3,4) 113.5575 estimate D2E/DX2 ! ! A14 A(2,3,9) 109.3059 estimate D2E/DX2 ! ! A15 A(2,3,14) 109.9341 estimate D2E/DX2 ! ! A16 A(4,3,9) 108.4308 estimate D2E/DX2 ! ! A17 A(4,3,14) 109.4551 estimate D2E/DX2 ! ! A18 A(9,3,14) 105.8595 estimate D2E/DX2 ! ! A19 A(3,4,5) 109.9388 estimate D2E/DX2 ! ! A20 A(3,4,10) 110.1498 estimate D2E/DX2 ! ! A21 A(3,4,13) 109.8992 estimate D2E/DX2 ! ! A22 A(5,4,10) 111.2232 estimate D2E/DX2 ! ! A23 A(5,4,13) 109.3158 estimate D2E/DX2 ! ! A24 A(10,4,13) 106.2446 estimate D2E/DX2 ! ! A25 A(4,5,6) 119.5173 estimate D2E/DX2 ! ! A26 A(4,5,11) 117.139 estimate D2E/DX2 ! ! A27 A(6,5,11) 123.3429 estimate D2E/DX2 ! ! A28 A(1,6,5) 120.0845 estimate D2E/DX2 ! ! A29 A(1,6,12) 116.6125 estimate D2E/DX2 ! ! A30 A(5,6,12) 123.2984 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -28.6461 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 92.9358 estimate D2E/DX2 ! ! D3 D(6,1,2,15) -151.977 estimate D2E/DX2 ! ! D4 D(7,1,2,3) 91.8307 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -146.5874 estimate D2E/DX2 ! ! D6 D(7,1,2,15) -31.5002 estimate D2E/DX2 ! ! D7 D(16,1,2,3) -152.9505 estimate D2E/DX2 ! ! D8 D(16,1,2,8) -31.3686 estimate D2E/DX2 ! ! D9 D(16,1,2,15) 83.7186 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 39.2257 estimate D2E/DX2 ! ! D11 D(2,1,6,12) -141.5247 estimate D2E/DX2 ! ! D12 D(7,1,6,5) -81.8359 estimate D2E/DX2 ! ! D13 D(7,1,6,12) 97.4136 estimate D2E/DX2 ! ! D14 D(16,1,6,5) 162.6787 estimate D2E/DX2 ! ! D15 D(16,1,6,12) -18.0717 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -14.4523 estimate D2E/DX2 ! ! D17 D(1,2,3,9) 106.7587 estimate D2E/DX2 ! ! D18 D(1,2,3,14) -137.4519 estimate D2E/DX2 ! ! D19 D(8,2,3,4) -136.1723 estimate D2E/DX2 ! ! D20 D(8,2,3,9) -14.9613 estimate D2E/DX2 ! ! D21 D(8,2,3,14) 100.8281 estimate D2E/DX2 ! ! D22 D(15,2,3,4) 108.3111 estimate D2E/DX2 ! ! D23 D(15,2,3,9) -130.478 estimate D2E/DX2 ! ! D24 D(15,2,3,14) -14.6886 estimate D2E/DX2 ! ! D25 D(2,3,4,5) 49.7656 estimate D2E/DX2 ! ! D26 D(2,3,4,10) 172.6741 estimate D2E/DX2 ! ! D27 D(2,3,4,13) -70.6003 estimate D2E/DX2 ! ! D28 D(9,3,4,5) -71.9343 estimate D2E/DX2 ! ! D29 D(9,3,4,10) 50.9742 estimate D2E/DX2 ! ! D30 D(9,3,4,13) 167.6998 estimate D2E/DX2 ! ! D31 D(14,3,4,5) 173.0279 estimate D2E/DX2 ! ! D32 D(14,3,4,10) -64.0636 estimate D2E/DX2 ! ! D33 D(14,3,4,13) 52.662 estimate D2E/DX2 ! ! D34 D(3,4,5,6) -43.7419 estimate D2E/DX2 ! ! D35 D(3,4,5,11) 135.9401 estimate D2E/DX2 ! ! D36 D(10,4,5,6) -166.0164 estimate D2E/DX2 ! ! D37 D(10,4,5,11) 13.6656 estimate D2E/DX2 ! ! D38 D(13,4,5,6) 76.9762 estimate D2E/DX2 ! ! D39 D(13,4,5,11) -103.3418 estimate D2E/DX2 ! ! D40 D(4,5,6,1) -1.4146 estimate D2E/DX2 ! ! D41 D(4,5,6,12) 179.3881 estimate D2E/DX2 ! ! D42 D(11,5,6,1) 178.9242 estimate D2E/DX2 ! ! D43 D(11,5,6,12) -0.2731 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.425204 0.105332 0.286423 2 6 0 0.770598 -1.240663 -0.101290 3 6 0 -0.770161 -1.187906 -0.249794 4 6 0 -1.404023 0.083603 0.350072 5 6 0 -0.679674 1.301232 -0.148648 6 6 0 0.657981 1.301473 -0.191084 7 1 0 1.503250 0.166050 1.397188 8 1 0 1.210311 -1.589089 -1.072961 9 1 0 -1.040077 -1.239445 -1.338150 10 1 0 -2.479824 0.127347 0.099573 11 1 0 -1.285843 2.142534 -0.463952 12 1 0 1.242625 2.142992 -0.548822 13 1 0 -1.344172 0.048848 1.460838 14 1 0 -1.231934 -2.095592 0.224335 15 1 0 1.052351 -2.010318 0.659246 16 1 0 2.469165 0.128250 -0.091373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546135 0.000000 3 C 2.603770 1.548798 0.000000 4 C 2.830026 2.585804 1.542192 0.000000 5 C 2.459670 2.926903 2.492835 1.502006 0.000000 6 C 1.499132 2.546213 2.870548 2.455182 1.338328 7 H 1.115158 2.181985 3.116752 3.091195 2.905754 8 H 2.182926 1.122004 2.181931 3.414332 3.574962 9 H 3.244268 2.192799 1.122510 2.175547 2.828400 10 H 3.909558 3.532285 2.185153 1.105446 2.163368 11 H 3.473187 3.975738 3.376925 2.217160 1.083811 12 H 2.209757 3.445608 3.903282 3.471864 2.136336 13 H 3.008635 2.928367 2.187535 1.112920 2.144870 14 H 3.450841 2.201606 1.123355 2.189592 3.461578 15 H 2.180365 1.118109 2.196421 3.242509 3.823476 16 H 1.110455 2.181548 3.500085 3.898519 3.360707 6 7 8 9 10 6 C 0.000000 7 H 2.127504 0.000000 8 H 3.072153 3.044333 0.000000 9 H 3.264265 3.990740 2.292776 0.000000 10 H 3.362867 4.189294 4.235338 2.451130 0.000000 11 H 2.135484 3.892219 4.530639 3.501772 2.409176 12 H 1.085329 2.786248 3.768845 4.156278 4.282507 13 H 2.882106 2.850544 3.953272 3.096208 1.774517 14 H 3.909527 3.737892 2.811420 1.791970 2.552303 15 H 3.441882 2.341889 1.789672 2.993675 4.166426 16 H 2.160274 1.774890 2.344671 3.967344 4.952671 11 12 13 14 15 11 H 0.000000 12 H 2.529892 0.000000 13 H 2.844598 3.887890 0.000000 14 H 4.293991 4.968582 2.477935 0.000000 15 H 4.896418 4.329621 3.259760 2.326881 0.000000 16 H 4.277410 2.402675 4.117912 4.329351 2.672876 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 1.370483 0.400140 0.283012 2 6 0 1.010483 -1.052666 -0.104658 3 6 0 -0.507691 -1.322867 -0.249273 4 6 0 -1.391595 -0.212218 0.353661 5 6 0 -0.938944 1.130185 -0.145424 6 6 0 0.369026 1.409904 -0.191181 7 1 0 1.437093 0.475122 1.393650 8 1 0 1.510684 -1.300927 -1.077827 9 1 0 -0.763794 -1.428971 -1.337015 10 1 0 -2.453462 -0.394032 0.105886 11 1 0 -1.708337 1.826484 -0.458231 12 1 0 0.764007 2.355220 -0.549379 13 1 0 -1.322833 -0.234404 1.464233 14 1 0 -0.768378 -2.307294 0.224933 15 1 0 1.448842 -1.746955 0.654270 16 1 0 2.385606 0.640890 -0.097348 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6105552 4.5664854 2.5783735 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.589837981514 0.756155167316 0.534815010525 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.909535513381 -1.989250039074 -0.197774182363 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 C3 Shell 3 SP 6 bf 9 - 12 -0.959397867932 -2.499856305023 -0.471057411565 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 C4 Shell 4 SP 6 bf 13 - 16 -2.629733084251 -0.401033803939 0.668322123877 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 C5 Shell 5 SP 6 bf 17 - 20 -1.774346422313 2.135739831888 -0.274810632039 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 C6 Shell 6 SP 6 bf 21 - 24 0.697358585116 2.664331846298 -0.361279417489 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 H7 Shell 7 S 6 bf 25 - 25 2.715711269763 0.897849596737 2.633617477054 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 H8 Shell 8 S 6 bf 26 - 26 2.854778325496 -2.458395262481 -2.036797395967 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 27 - 27 -1.443361468223 -2.700363260576 -2.526592370933 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 28 - 28 -4.636371510398 -0.744612705376 0.200095061887 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 H11 Shell 11 S 6 bf 29 - 29 -3.228288778306 3.451553843634 -0.865931629980 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 H12 Shell 12 S 6 bf 30 - 30 1.443763613609 4.450721417026 -1.038176390202 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 H13 Shell 13 S 6 bf 31 - 31 -2.499792947973 -0.442959269124 2.766999606667 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 -1.452024575282 -4.360154667084 0.425062145593 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 2.737914928302 -3.301266958669 1.236391856488 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 4.508142909924 1.211107081120 -0.183961306283 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 146.2370122261 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) = -0.118927433675E-02 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 0.9999 ********************************************************************** 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 -- -1.06950 -0.94380 -0.93942 -0.79330 -0.75500 Alpha occ. eigenvalues -- -0.62593 -0.61466 -0.58680 -0.51151 -0.49756 Alpha occ. eigenvalues -- -0.49449 -0.47092 -0.46797 -0.41985 -0.41409 Alpha occ. eigenvalues -- -0.39527 -0.34753 Alpha virt. eigenvalues -- 0.05462 0.14804 0.15640 0.17091 0.17152 Alpha virt. eigenvalues -- 0.18651 0.20011 0.21087 0.21336 0.22764 Alpha virt. eigenvalues -- 0.23045 0.23229 0.23749 0.23761 0.23863 Alpha virt. eigenvalues -- 0.24105 0.24691 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.06950 -0.94380 -0.93942 -0.79330 -0.75500 1 1 C 1S 0.35503 0.47177 0.02124 0.35738 0.07182 2 1PX -0.09149 0.02626 -0.06121 0.11028 -0.05090 3 1PY -0.02017 -0.00953 0.18149 0.04249 0.27939 4 1PZ -0.03101 -0.01879 -0.00618 0.07856 -0.00855 5 2 C 1S 0.33985 0.25918 -0.38651 -0.20158 -0.35157 6 1PX -0.06254 0.12285 0.06147 0.11088 -0.19671 7 1PY 0.06939 0.10304 0.07653 0.18564 0.02836 8 1PZ 0.01196 0.02598 0.01046 0.08892 -0.02291 9 3 C 1S 0.34587 -0.21805 -0.39806 -0.21487 0.35377 10 1PX 0.02753 0.15942 -0.07640 -0.17371 -0.17181 11 1PY 0.08727 -0.04982 0.04547 0.12384 -0.08661 12 1PZ 0.03048 -0.02864 -0.00493 0.09327 -0.03026 13 4 C 1S 0.36284 -0.45916 -0.02881 0.37193 -0.05676 14 1PX 0.09102 0.02157 -0.01704 -0.11592 0.05997 15 1PY 0.02053 -0.00040 0.18375 -0.00307 -0.26777 16 1PZ -0.04344 0.02970 0.00422 0.09061 -0.03175 17 5 C 1S 0.36651 -0.22133 0.41175 -0.19104 -0.29127 18 1PX 0.09415 0.12944 0.12931 -0.16332 0.19437 19 1PY -0.07869 0.10683 0.09127 -0.20512 0.01331 20 1PZ 0.02640 -0.03071 -0.00809 0.10301 -0.01953 21 6 C 1S 0.36365 0.18310 0.43819 -0.20021 0.26915 22 1PX -0.05406 0.18055 -0.13372 0.23235 0.21091 23 1PY -0.10712 -0.04309 0.02582 -0.11722 0.05045 24 1PZ 0.03348 0.02786 0.00403 0.08939 0.00271 25 7 H 1S 0.14547 0.20096 0.00975 0.21045 0.03402 26 8 H 1S 0.13035 0.12157 -0.17389 -0.12957 -0.19982 27 9 H 1S 0.13765 -0.09952 -0.16933 -0.13264 0.20144 28 10 H 1S 0.12956 -0.22309 -0.02063 0.21984 -0.02934 29 11 H 1S 0.11495 -0.11011 0.17559 -0.11216 -0.20893 30 12 H 1S 0.11390 0.09472 0.18919 -0.11718 0.19605 31 13 H 1S 0.14939 -0.18741 -0.01408 0.21494 -0.03777 32 14 H 1S 0.12556 -0.10073 -0.19243 -0.11347 0.21886 33 15 H 1S 0.12856 0.11836 -0.18410 -0.09734 -0.22258 34 16 H 1S 0.12713 0.22857 0.00211 0.20725 0.04167 6 7 8 9 10 O O O O O Eigenvalues -- -0.62593 -0.61466 -0.58680 -0.51151 -0.49756 1 1 C 1S -0.21410 -0.00838 0.02340 -0.00649 0.04218 2 1PX -0.18414 0.29936 0.04148 -0.08963 0.29220 3 1PY 0.01498 0.07666 -0.02577 0.37857 -0.04544 4 1PZ -0.13225 -0.08528 0.38428 0.06534 -0.33667 5 2 C 1S 0.18235 0.02787 -0.04041 -0.01603 -0.06636 6 1PX 0.05392 0.20714 -0.03737 -0.22540 0.02555 7 1PY -0.12696 -0.15790 -0.16294 -0.26443 0.14135 8 1PZ 0.00864 -0.08693 0.40726 -0.20456 -0.22258 9 3 C 1S -0.18058 -0.02213 0.05046 0.00542 0.05016 10 1PX 0.09076 -0.11252 0.00366 0.33479 -0.02617 11 1PY 0.08531 -0.18960 -0.23815 -0.20601 -0.13829 12 1PZ 0.21607 -0.06592 0.32117 -0.11725 0.20090 13 4 C 1S 0.19689 0.05266 -0.06185 -0.02724 -0.02581 14 1PX -0.04814 -0.34554 0.04132 -0.00212 0.24387 15 1PY -0.09945 -0.07682 -0.07816 0.38960 -0.04453 16 1PZ 0.28739 -0.00215 0.22791 0.22482 0.38103 17 5 C 1S -0.25260 -0.01095 0.05452 0.03823 0.07355 18 1PX 0.24130 -0.26472 0.00546 -0.25723 0.07280 19 1PY -0.06650 0.23693 0.22113 -0.11005 0.12391 20 1PZ 0.10014 -0.11654 0.05157 0.23030 0.02718 21 6 C 1S 0.25873 0.05545 -0.03739 -0.00279 -0.08410 22 1PX 0.09341 0.17090 -0.13729 0.28387 -0.15180 23 1PY 0.13523 0.36329 0.12782 -0.04810 -0.06519 24 1PZ -0.04626 -0.15529 0.10748 0.20554 -0.05430 25 7 H 1S -0.18822 -0.04162 0.27281 0.06030 -0.21243 26 8 H 1S 0.11190 0.15035 -0.24672 0.09153 0.09591 27 9 H 1S -0.23820 0.06430 -0.17248 0.04395 -0.10371 28 10 H 1S 0.09146 0.25594 -0.08169 -0.09640 -0.24897 29 11 H 1S -0.28488 0.23978 0.10970 0.05844 0.05497 30 12 H 1S 0.23776 0.31030 -0.00397 -0.00324 -0.11925 31 13 H 1S 0.27433 0.01193 0.13182 0.14317 0.27291 32 14 H 1S -0.08701 0.09991 0.25989 0.04227 0.18582 33 15 H 1S 0.15447 0.09469 0.23097 -0.05378 -0.20785 34 16 H 1S -0.17834 0.21056 -0.05676 -0.01869 0.30369 11 12 13 14 15 O O O O O Eigenvalues -- -0.49449 -0.47092 -0.46797 -0.41985 -0.41409 1 1 C 1S -0.01855 -0.10247 -0.01157 -0.01812 0.00649 2 1PX 0.06509 0.41492 0.06114 0.08396 0.30836 3 1PY 0.08241 0.13032 -0.17672 0.33273 -0.03488 4 1PZ 0.14457 0.10176 0.35169 0.15501 -0.07951 5 2 C 1S -0.06424 -0.04894 0.02186 0.00914 0.01685 6 1PX 0.35142 0.09581 -0.10074 -0.14626 -0.40832 7 1PY -0.19445 -0.30207 0.15547 -0.27032 -0.02423 8 1PZ -0.15306 0.07788 -0.22273 -0.32587 0.15660 9 3 C 1S -0.08177 0.03007 0.03104 0.01108 0.01585 10 1PX -0.22841 -0.07511 0.08384 0.10285 0.43150 11 1PY -0.28719 0.22174 0.25686 0.24186 -0.03522 12 1PZ -0.23896 -0.01629 -0.29062 0.32666 -0.09832 13 4 C 1S -0.00838 0.08964 0.02055 0.02776 -0.00832 14 1PX -0.19857 0.40575 0.05457 -0.03653 -0.34065 15 1PY 0.03981 0.13746 -0.12606 -0.33033 0.11083 16 1PZ 0.06702 -0.16557 0.26904 -0.18190 0.01960 17 5 C 1S 0.01444 0.04398 -0.06988 0.00220 -0.01172 18 1PX 0.36282 0.05405 0.04738 0.07282 0.24499 19 1PY -0.04729 -0.30434 0.23811 0.16300 -0.04774 20 1PZ 0.13889 0.08918 0.06815 -0.14480 -0.03594 21 6 C 1S 0.04508 -0.03110 -0.05236 -0.02093 -0.00827 22 1PX -0.29390 -0.03439 -0.14854 -0.08212 -0.24671 23 1PY -0.17102 0.24032 0.30628 -0.14190 0.00694 24 1PZ 0.17278 -0.07860 0.04574 0.09290 -0.12482 25 7 H 1S 0.10453 0.04923 0.26039 0.13635 -0.05211 26 8 H 1S 0.21670 0.00821 0.10452 0.23443 -0.25264 27 9 H 1S 0.18909 0.02429 0.20203 -0.29163 0.00878 28 10 H 1S 0.12186 -0.24673 -0.05870 0.12478 0.25356 29 11 H 1S -0.24221 -0.18185 0.03370 0.08371 -0.17886 30 12 H 1S -0.21393 0.16152 0.12243 -0.17486 -0.04230 31 13 H 1S 0.03625 -0.06125 0.22589 -0.13177 -0.01174 32 14 H 1S 0.11190 -0.12665 -0.27399 -0.07848 -0.08406 33 15 H 1S 0.08426 0.18902 -0.21264 -0.08832 -0.02331 34 16 H 1S 0.01067 0.23667 -0.08431 0.07121 0.25759 16 17 18 19 20 O O V V V Eigenvalues -- -0.39527 -0.34753 0.05462 0.14804 0.15640 1 1 C 1S 0.00763 -0.00903 0.01371 -0.06096 -0.11787 2 1PX -0.02874 0.04782 -0.01109 -0.04866 0.21287 3 1PY 0.24739 -0.03702 -0.01884 0.46909 0.13730 4 1PZ -0.20216 -0.18992 0.00689 0.01798 0.10695 5 2 C 1S -0.01664 0.04852 -0.03699 0.13524 -0.11099 6 1PX 0.03190 -0.02006 -0.03081 -0.02121 0.56125 7 1PY -0.23671 0.09351 -0.08517 0.35527 0.25014 8 1PZ 0.27642 0.06157 -0.02493 0.08874 0.08652 9 3 C 1S 0.00322 0.05109 0.04110 0.09896 0.16064 10 1PX -0.05876 -0.03325 -0.06752 -0.22528 0.56794 11 1PY 0.24268 0.10209 0.06605 0.30060 0.06376 12 1PZ -0.28005 0.05614 0.03521 0.14265 0.02820 13 4 C 1S -0.02002 -0.00754 -0.01530 -0.06029 0.05130 14 1PX 0.04637 -0.03565 -0.01920 -0.15672 0.14662 15 1PY -0.22950 -0.05243 0.00955 0.46267 -0.00018 16 1PZ 0.21018 -0.17462 -0.00062 0.06748 -0.04792 17 5 C 1S -0.01959 0.00377 0.00497 -0.08279 -0.03024 18 1PX -0.01874 -0.01605 -0.03275 0.03535 0.10113 19 1PY 0.25718 0.22973 0.24645 0.21150 0.08721 20 1PZ -0.09957 0.59403 0.64167 -0.11319 0.02105 21 6 C 1S 0.01331 0.00411 -0.00407 -0.08052 0.06664 22 1PX 0.06503 -0.03819 0.03103 -0.12049 0.16257 23 1PY -0.25134 0.22417 -0.25236 0.17688 -0.08110 24 1PZ 0.06887 0.59099 -0.64004 -0.10048 -0.01977 25 7 H 1S -0.15382 -0.19080 0.11552 0.00283 -0.04417 26 8 H 1S -0.15843 -0.04961 0.01208 0.10076 -0.05021 27 9 H 1S 0.22981 -0.02870 -0.00353 0.05463 0.05665 28 10 H 1S -0.05746 0.07453 0.03092 -0.02236 0.15324 29 11 H 1S 0.17695 -0.01069 -0.00412 -0.12804 0.07070 30 12 H 1S -0.19116 -0.01140 0.00644 -0.13227 -0.07499 31 13 H 1S 0.17611 -0.17757 -0.10888 -0.00037 -0.01580 32 14 H 1S -0.27618 -0.02636 -0.02319 0.12832 0.08023 33 15 H 1S 0.29416 0.00384 0.01500 0.10288 -0.05804 34 16 H 1S 0.08639 0.09165 -0.03893 -0.00606 -0.15688 21 22 23 24 25 V V V V V Eigenvalues -- 0.17091 0.17152 0.18651 0.20011 0.21087 1 1 C 1S 0.22762 0.04552 -0.18543 0.03808 -0.05119 2 1PX -0.25556 -0.19990 0.29113 -0.18996 -0.24186 3 1PY -0.12258 0.45087 0.03487 0.02944 -0.05005 4 1PZ -0.23127 -0.09603 0.20130 0.19906 0.36366 5 2 C 1S -0.15563 0.11765 0.24736 0.00258 -0.07215 6 1PX 0.05798 -0.00460 -0.29225 -0.02756 0.07344 7 1PY -0.26795 0.27274 0.19939 -0.08837 0.00953 8 1PZ -0.12270 0.01520 0.04525 0.41173 0.05314 9 3 C 1S -0.03055 -0.17834 -0.23756 -0.05889 0.00561 10 1PX 0.12966 0.14667 -0.18686 0.01828 0.09983 11 1PY -0.06306 -0.30546 -0.21911 -0.23207 0.21116 12 1PZ -0.11024 -0.19062 -0.24435 0.23834 -0.26504 13 4 C 1S 0.24318 0.08989 0.15772 0.07765 -0.01527 14 1PX 0.26333 0.15805 0.21139 0.18183 -0.12096 15 1PY 0.28958 -0.40251 0.04000 0.05734 -0.02088 16 1PZ -0.28432 -0.11151 -0.23706 0.01176 -0.17333 17 5 C 1S -0.21545 0.10128 -0.06503 -0.05745 -0.13704 18 1PX 0.11668 -0.12173 0.25062 0.03230 -0.14617 19 1PY 0.40328 -0.11987 0.18288 0.08291 0.00910 20 1PZ -0.13179 0.11113 0.00174 -0.02085 0.04780 21 6 C 1S -0.10686 -0.19413 0.09019 -0.04090 0.05447 22 1PX -0.08758 -0.27772 0.33061 -0.02393 -0.16514 23 1PY 0.20874 0.22214 -0.10422 0.03415 -0.16206 24 1PZ -0.05247 -0.15495 0.00120 -0.05352 -0.01342 25 7 H 1S 0.10618 0.06090 -0.09250 -0.24451 -0.32858 26 8 H 1S -0.10169 -0.03391 0.02910 0.38115 0.07111 27 9 H 1S -0.09123 -0.05541 -0.14863 0.28977 -0.24099 28 10 H 1S 0.06470 -0.01225 0.02580 0.13742 -0.15770 29 11 H 1S -0.05314 -0.07864 0.14479 0.00999 0.01482 30 12 H 1S -0.10753 0.01674 -0.12952 -0.00953 0.14800 31 13 H 1S 0.11658 0.02959 0.12803 -0.09973 0.20253 32 14 H 1S 0.06825 -0.02186 0.07445 -0.27124 0.31548 33 15 H 1S 0.02573 0.10122 0.01111 -0.35504 -0.00939 34 16 H 1S 0.00455 0.02026 -0.05962 0.22648 0.40313 26 27 28 29 30 V V V V V Eigenvalues -- 0.21336 0.22764 0.23045 0.23229 0.23749 1 1 C 1S -0.03057 0.13746 -0.30543 -0.06663 -0.01408 2 1PX -0.15388 0.05465 0.00214 -0.01814 -0.02205 3 1PY -0.01508 0.03788 -0.04742 -0.00873 0.17553 4 1PZ 0.08047 -0.19730 -0.29526 -0.03939 -0.04411 5 2 C 1S -0.07837 -0.04960 -0.08576 -0.21867 0.43070 6 1PX -0.08229 -0.04826 -0.07785 -0.08377 0.20298 7 1PY 0.06944 -0.15777 0.05529 0.16953 -0.16382 8 1PZ -0.17550 0.35043 0.20088 -0.09401 -0.01484 9 3 C 1S -0.11282 -0.07641 -0.17996 -0.00936 0.00973 10 1PX -0.03156 0.00773 0.07710 0.04375 -0.09723 11 1PY 0.10743 0.25498 0.08461 -0.07720 -0.00151 12 1PZ -0.07362 -0.22591 0.00840 0.25865 0.03360 13 4 C 1S -0.06255 -0.20609 0.04432 -0.21654 0.03639 14 1PX 0.33868 0.01859 0.00803 -0.02614 -0.07409 15 1PY 0.05776 -0.08277 -0.00163 0.04478 0.08985 16 1PZ 0.35598 0.00544 -0.05911 -0.31683 -0.04229 17 5 C 1S -0.06102 0.27619 -0.36066 0.03992 -0.17447 18 1PX 0.18140 0.15946 -0.06404 0.15653 0.21448 19 1PY -0.09397 -0.02402 -0.17031 0.04296 -0.06830 20 1PZ -0.00252 0.01198 0.06414 0.02431 0.04013 21 6 C 1S -0.18209 -0.28376 0.23711 -0.27918 -0.23937 22 1PX 0.00522 0.13784 -0.18641 0.02360 -0.13303 23 1PY -0.03300 0.05027 -0.03303 -0.22483 -0.15563 24 1PZ 0.02939 0.01271 0.03944 0.08774 0.04345 25 7 H 1S -0.05877 0.08419 0.45169 0.06088 0.04974 26 8 H 1S -0.05737 0.30637 0.23411 0.11801 -0.37079 27 9 H 1S 0.00597 -0.14525 0.13593 0.21765 0.01743 28 10 H 1S 0.46400 0.14487 -0.04894 0.04915 -0.08433 29 11 H 1S 0.22750 -0.09125 0.33925 0.04382 0.29774 30 12 H 1S 0.17596 0.13418 -0.08350 0.38871 0.33125 31 13 H 1S -0.35516 0.12490 0.00970 0.41417 0.02218 32 14 H 1S 0.18689 0.32918 0.18690 -0.15716 -0.02331 33 15 H 1S 0.24446 -0.26070 -0.03399 0.30562 -0.39323 34 16 H 1S 0.18590 -0.21838 0.10248 0.03171 -0.01433 31 32 33 34 V V V V Eigenvalues -- 0.23761 0.23863 0.24105 0.24691 1 1 C 1S 0.00238 -0.36226 -0.00559 -0.31488 2 1PX -0.03263 -0.19913 -0.24058 -0.09953 3 1PY -0.04097 -0.05813 -0.03245 -0.04461 4 1PZ 0.07280 -0.03739 0.02672 -0.09861 5 2 C 1S 0.12238 0.20019 -0.10836 -0.02957 6 1PX -0.03090 0.12961 0.04494 0.02666 7 1PY -0.08001 -0.02929 0.00641 0.09355 8 1PZ -0.13941 -0.03131 -0.02626 0.07721 9 3 C 1S -0.50111 0.09374 0.10107 0.04593 10 1PX 0.12095 -0.08824 0.04607 0.06424 11 1PY 0.19605 -0.00205 0.01411 -0.07719 12 1PZ 0.22168 0.00746 0.02512 -0.09232 13 4 C 1S 0.08289 -0.34128 0.03974 0.36360 14 1PX -0.03630 0.14482 -0.27180 -0.11228 15 1PY -0.12534 0.00039 -0.06171 -0.01011 16 1PZ -0.06398 -0.06014 -0.01481 0.13586 17 5 C 1S 0.15961 0.19172 0.11141 0.19221 18 1PX -0.01174 -0.08886 0.46985 0.05229 19 1PY 0.08340 0.00829 -0.20203 0.26895 20 1PZ -0.00600 -0.00660 0.10391 -0.12467 21 6 C 1S -0.00897 0.09324 -0.15370 -0.18549 22 1PX 0.12723 0.17796 0.30577 0.16603 23 1PY 0.04784 0.07622 0.34290 -0.21030 24 1PZ -0.02602 -0.02344 -0.12278 0.11097 25 7 H 1S -0.05591 0.25872 -0.01046 0.26933 26 8 H 1S -0.19605 -0.20112 0.03014 0.06891 27 9 H 1S 0.53225 -0.06763 -0.03155 -0.08483 28 10 H 1S -0.11955 0.31455 -0.24521 -0.26240 29 11 H 1S -0.16303 -0.19825 0.34137 -0.25945 30 12 H 1S -0.07536 -0.18809 -0.27487 0.24496 31 13 H 1S -0.00615 0.24708 0.00628 -0.31926 32 14 H 1S 0.37524 -0.07709 -0.05399 -0.02640 33 15 H 1S -0.03575 -0.16259 0.07299 0.00603 34 16 H 1S 0.05930 0.37072 0.19004 0.22238 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08340 2 1PX 0.04110 1.06320 3 1PY 0.00350 0.01959 0.98990 4 1PZ 0.02105 -0.03858 -0.00671 1.11975 5 2 C 1S 0.19969 -0.12844 -0.40480 -0.11786 1.09324 6 1PX 0.07240 0.04405 -0.14877 -0.04113 0.02696 7 1PY 0.42094 -0.20465 -0.64601 -0.20300 -0.03304 8 1PZ 0.10623 -0.04568 -0.19291 0.01505 -0.00634 9 3 C 1S -0.00053 0.01080 0.00075 -0.00637 0.20416 10 1PX -0.00198 0.01784 0.02337 0.00555 0.42604 11 1PY -0.00863 -0.00387 0.01402 -0.00377 0.10555 12 1PZ -0.00065 -0.00126 0.00192 -0.00326 0.05664 13 4 C 1S -0.02887 0.02029 0.00686 0.01090 -0.00176 14 1PX -0.01984 0.00730 0.01185 0.01465 -0.01063 15 1PY -0.00313 0.01349 -0.04599 0.00428 -0.00343 16 1PZ 0.01286 -0.01665 -0.00788 -0.01462 -0.01036 17 5 C 1S -0.00140 0.01001 0.00094 -0.00547 -0.01875 18 1PX -0.00857 0.02041 -0.01919 0.00812 -0.00948 19 1PY 0.00271 0.01459 0.00339 -0.02465 0.02422 20 1PZ -0.01143 0.00796 -0.01624 -0.05735 0.02885 21 6 C 1S 0.23130 -0.33129 0.30875 -0.16351 0.00080 22 1PX 0.27972 -0.27583 0.34527 -0.18341 0.00292 23 1PY -0.30768 0.36298 -0.25425 0.21304 0.00571 24 1PZ 0.12874 -0.16728 0.19118 0.05803 0.00259 25 7 H 1S 0.49946 0.02544 0.04004 0.84188 0.00047 26 8 H 1S -0.00195 -0.00072 0.00616 0.00867 0.50440 27 9 H 1S 0.01234 -0.00607 -0.02228 -0.00404 -0.00560 28 10 H 1S 0.01047 -0.00516 -0.00243 -0.00292 0.03664 29 11 H 1S 0.04500 -0.05832 0.05403 -0.02626 0.00785 30 12 H 1S -0.01945 0.01955 -0.01843 0.01755 0.02758 31 13 H 1S 0.00301 -0.00830 0.00003 0.00819 -0.01026 32 14 H 1S 0.02531 -0.01328 -0.04470 -0.01250 -0.01103 33 15 H 1S -0.00979 0.00964 0.00493 0.00099 0.50861 34 16 H 1S 0.50966 0.75991 0.17891 -0.32062 -0.01025 6 7 8 9 10 6 1PX 1.00959 7 1PY -0.03030 1.01145 8 1PZ -0.01495 -0.02941 1.12851 9 3 C 1S -0.44089 -0.04531 -0.02683 1.09337 10 1PX -0.71065 -0.11707 -0.06447 -0.01277 0.98312 11 1PY -0.16348 0.06830 -0.00115 -0.03867 0.01942 12 1PZ -0.09165 -0.00577 0.06092 -0.01971 0.01307 13 4 C 1S 0.00655 -0.00420 -0.00586 0.19909 -0.23000 14 1PX 0.02496 0.00948 0.00281 0.26598 -0.17636 15 1PY -0.01673 0.00525 0.00649 -0.30559 0.32605 16 1PZ -0.00417 -0.00232 0.00079 -0.17192 0.17655 17 5 C 1S 0.01349 -0.01332 -0.00310 -0.00086 -0.00062 18 1PX -0.00724 -0.01730 -0.00561 -0.00244 0.00776 19 1PY -0.01403 0.02458 0.00642 0.00242 -0.00740 20 1PZ 0.01742 0.06525 0.01798 0.00201 0.00736 21 6 C 1S 0.00355 -0.00597 0.00598 -0.02152 -0.01271 22 1PX 0.00659 -0.01122 0.00674 -0.00396 -0.02305 23 1PY 0.00898 0.00969 0.00122 0.03092 -0.00044 24 1PZ 0.00173 -0.02569 -0.00238 0.03130 -0.04953 25 7 H 1S 0.00064 -0.00024 -0.00797 -0.00153 0.01684 26 8 H 1S 0.36094 -0.16520 -0.75062 -0.00882 -0.00345 27 9 H 1S 0.00837 -0.00363 0.00640 0.50424 -0.17919 28 10 H 1S -0.06055 -0.00322 -0.00175 -0.01089 -0.00241 29 11 H 1S -0.00421 0.00432 0.00144 0.02460 -0.02707 30 12 H 1S 0.00892 0.05147 0.01285 0.00861 0.00302 31 13 H 1S 0.00487 -0.00895 -0.00009 0.00392 0.00297 32 14 H 1S 0.01226 -0.00635 -0.00672 0.50811 -0.18189 33 15 H 1S 0.31037 -0.51217 0.59885 -0.00590 -0.00911 34 16 H 1S 0.00675 -0.01068 0.00091 0.03354 0.05078 11 12 13 14 15 11 1PY 1.04639 12 1PZ -0.04110 1.11891 13 4 C 1S 0.32774 0.17523 1.08293 14 1PX 0.35323 0.19211 -0.03811 1.07363 15 1PY -0.34923 -0.24239 -0.01512 0.01195 0.98953 16 1PZ -0.23566 -0.05735 0.02884 0.04621 0.00332 17 5 C 1S -0.00594 0.00825 0.22902 0.15267 0.42576 18 1PX 0.01149 -0.00753 -0.11832 0.00836 -0.21862 19 1PY 0.00383 -0.00148 -0.39145 -0.21595 -0.53804 20 1PZ -0.02963 -0.00144 0.13754 0.07310 0.26443 21 6 C 1S -0.01462 -0.00807 -0.00224 -0.01022 -0.00223 22 1PX 0.00164 0.00241 0.00588 0.01569 0.02377 23 1PY 0.02926 0.01625 0.00634 -0.01141 0.00684 24 1PZ 0.05246 0.02283 -0.01114 -0.00486 -0.01992 25 7 H 1S -0.00831 -0.00450 0.00382 0.00741 0.00216 26 8 H 1S -0.01027 -0.00084 0.02619 0.02815 -0.03466 27 9 H 1S -0.05155 -0.82813 0.00115 0.00027 0.00732 28 10 H 1S -0.01121 -0.00433 0.51331 -0.80082 -0.13640 29 11 H 1S 0.03693 0.01907 -0.01828 -0.00630 -0.02759 30 12 H 1S 0.00447 0.00374 0.04487 0.02732 0.07519 31 13 H 1S 0.00264 -0.00888 0.50278 0.08113 -0.01840 32 14 H 1S -0.72956 0.38872 -0.00967 -0.00896 0.00164 33 15 H 1S -0.00290 -0.01037 0.01133 0.01434 -0.01740 34 16 H 1S 0.01665 0.00987 0.00960 0.00444 0.00056 16 17 18 19 20 16 1PZ 1.10940 17 5 C 1S -0.16573 1.11104 18 1PX 0.07786 -0.05330 1.01866 19 1PY 0.27170 0.03521 -0.03316 1.00885 20 1PZ 0.04926 -0.01159 0.01260 -0.00168 1.01935 21 6 C 1S -0.00469 0.32296 0.50018 0.09871 -0.01300 22 1PX -0.00171 -0.49600 -0.57208 -0.16860 -0.00976 23 1PY -0.02411 -0.11425 -0.16131 0.20946 0.29442 24 1PZ -0.05342 0.02279 -0.01414 0.28868 0.85874 25 7 H 1S 0.00508 0.00195 0.01071 -0.03677 -0.10490 26 8 H 1S -0.01280 0.00398 0.00019 -0.00703 -0.00858 27 9 H 1S 0.00787 -0.00428 0.00253 0.00910 0.00340 28 10 H 1S -0.22100 -0.00745 -0.00245 0.00157 -0.01292 29 11 H 1S 0.01783 0.57519 -0.56529 0.51179 -0.23113 30 12 H 1S -0.02587 -0.01867 -0.02072 -0.00135 -0.00349 31 13 H 1S 0.83739 0.00290 -0.00009 0.01687 0.03483 32 14 H 1S 0.00354 0.03731 -0.01667 -0.04913 0.02327 33 15 H 1S -0.01029 0.00492 0.00285 -0.00551 -0.01087 34 16 H 1S -0.00260 0.03732 0.04357 0.02302 0.03719 21 22 23 24 25 21 6 C 1S 1.11048 22 1PX 0.03174 0.99040 23 1PY 0.05352 0.02583 1.03572 24 1PZ -0.01692 -0.00960 -0.00722 1.01852 25 7 H 1S 0.00354 -0.00349 0.01639 0.03950 0.85991 26 8 H 1S 0.00545 0.00505 -0.00084 0.01630 0.05478 27 9 H 1S 0.00311 0.00188 -0.00549 -0.00463 0.00114 28 10 H 1S 0.03702 -0.04741 0.00163 0.03271 -0.00054 29 11 H 1S -0.01897 0.01891 0.00766 -0.00478 0.00212 30 12 H 1S 0.57429 0.28933 0.69487 -0.26291 0.02652 31 13 H 1S 0.00037 0.00116 -0.03794 -0.09822 0.02280 32 14 H 1S 0.00794 0.00002 -0.01113 -0.01705 0.00243 33 15 H 1S 0.03314 0.03394 -0.03462 0.01594 -0.02105 34 16 H 1S -0.00733 0.00148 0.00074 -0.01530 0.01897 26 27 28 29 30 26 8 H 1S 0.87319 27 9 H 1S -0.02283 0.86985 28 10 H 1S -0.00850 -0.01102 0.87177 29 11 H 1S 0.00384 0.00528 -0.01631 0.86564 30 12 H 1S 0.00057 0.00141 -0.01164 -0.01330 0.86569 31 13 H 1S 0.00406 0.06210 0.01788 0.03152 0.00263 32 14 H 1S 0.02777 0.01220 0.00231 -0.00951 0.00795 33 15 H 1S 0.01182 0.04884 -0.00365 0.00629 -0.00886 34 16 H 1S -0.01848 -0.00352 0.00422 -0.01148 -0.01573 31 32 33 34 31 13 H 1S 0.85830 32 14 H 1S -0.01334 0.87791 33 15 H 1S 0.00621 -0.02315 0.87729 34 16 H 1S -0.00244 -0.00724 0.01550 0.87112 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08340 2 1PX 0.00000 1.06320 3 1PY 0.00000 0.00000 0.98990 4 1PZ 0.00000 0.00000 0.00000 1.11975 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.09324 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 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0.00000 0.00000 0.00000 0.00000 0.98312 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 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 1PZ 1.10940 17 5 C 1S 0.00000 1.11104 18 1PX 0.00000 0.00000 1.01866 19 1PY 0.00000 0.00000 0.00000 1.00885 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.01935 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 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 6 C 1S 1.11048 22 1PX 0.00000 0.99040 23 1PY 0.00000 0.00000 1.03572 24 1PZ 0.00000 0.00000 0.00000 1.01852 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.85991 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 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 8 H 1S 0.87319 27 9 H 1S 0.00000 0.86985 28 10 H 1S 0.00000 0.00000 0.87177 29 11 H 1S 0.00000 0.00000 0.00000 0.86564 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86569 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 0.85830 32 14 H 1S 0.00000 0.87791 33 15 H 1S 0.00000 0.00000 0.87729 34 16 H 1S 0.00000 0.00000 0.00000 0.87112 Gross orbital populations: 1 1 1 C 1S 1.08340 2 1PX 1.06320 3 1PY 0.98990 4 1PZ 1.11975 5 2 C 1S 1.09324 6 1PX 1.00959 7 1PY 1.01145 8 1PZ 1.12851 9 3 C 1S 1.09337 10 1PX 0.98312 11 1PY 1.04639 12 1PZ 1.11891 13 4 C 1S 1.08293 14 1PX 1.07363 15 1PY 0.98953 16 1PZ 1.10940 17 5 C 1S 1.11104 18 1PX 1.01866 19 1PY 1.00885 20 1PZ 1.01935 21 6 C 1S 1.11048 22 1PX 0.99040 23 1PY 1.03572 24 1PZ 1.01852 25 7 H 1S 0.85991 26 8 H 1S 0.87319 27 9 H 1S 0.86985 28 10 H 1S 0.87177 29 11 H 1S 0.86564 30 12 H 1S 0.86569 31 13 H 1S 0.85830 32 14 H 1S 0.87791 33 15 H 1S 0.87729 34 16 H 1S 0.87112 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.256248 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.242785 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.241790 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.255480 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.157901 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.155126 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.859910 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.873188 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.869849 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.871768 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.865643 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865686 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 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 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.858302 0.000000 0.000000 0.000000 14 H 0.000000 0.877911 0.000000 0.000000 15 H 0.000000 0.000000 0.877294 0.000000 16 H 0.000000 0.000000 0.000000 0.871119 Mulliken charges: 1 1 C -0.256248 2 C -0.242785 3 C -0.241790 4 C -0.255480 5 C -0.157901 6 C -0.155126 7 H 0.140090 8 H 0.126812 9 H 0.130151 10 H 0.128232 11 H 0.134357 12 H 0.134314 13 H 0.141698 14 H 0.122089 15 H 0.122706 16 H 0.128881 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.012723 2 C 0.006733 3 C 0.010450 4 C 0.014450 5 C -0.023544 6 C -0.020812 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1548 Y= -0.4526 Z= 0.2142 Tot= 0.5241 N-N= 1.462370122261D+02 E-N=-2.506575812709D+02 KE=-2.112359839474D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.069501 -1.096769 2 O -0.943800 -0.972817 3 O -0.939419 -0.959177 4 O -0.793303 -0.806138 5 O -0.755001 -0.772067 6 O -0.625926 -0.659807 7 O -0.614663 -0.612610 8 O -0.586804 -0.595503 9 O -0.511514 -0.472837 10 O -0.497556 -0.521289 11 O -0.494494 -0.490794 12 O -0.470921 -0.474742 13 O -0.467973 -0.483526 14 O -0.419848 -0.428646 15 O -0.414092 -0.419360 16 O -0.395269 -0.425590 17 O -0.347528 -0.370126 18 V 0.054621 -0.252065 19 V 0.148036 -0.187040 20 V 0.156396 -0.185090 21 V 0.170907 -0.192098 22 V 0.171521 -0.170953 23 V 0.186513 -0.187569 24 V 0.200113 -0.242437 25 V 0.210872 -0.226101 26 V 0.213356 -0.233485 27 V 0.227643 -0.217177 28 V 0.230446 -0.230548 29 V 0.232291 -0.225287 30 V 0.237494 -0.227395 31 V 0.237611 -0.237349 32 V 0.238634 -0.239217 33 V 0.241051 -0.168690 34 V 0.246912 -0.211862 Total kinetic energy from orbitals=-2.112359839474D+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 0.001709720 -0.003603275 0.000405316 2 6 -0.002051502 -0.002385181 -0.002453202 3 6 -0.000191560 -0.005272925 -0.000712229 4 6 0.001678685 -0.001986771 -0.001124343 5 6 0.000458596 -0.000036048 0.000984149 6 6 -0.000988254 -0.000601860 -0.000310094 7 1 -0.000063097 -0.000259575 -0.001831376 8 1 -0.003219298 0.002280816 0.007010861 9 1 0.002595342 0.000317709 0.007709134 10 1 0.000319997 -0.000443487 0.000037403 11 1 -0.000111795 -0.000066820 -0.000046226 12 1 -0.000342051 -0.000165604 0.000147516 13 1 -0.000033980 -0.000065839 -0.001774867 14 1 0.004470741 0.007625086 -0.003867475 15 1 -0.002124001 0.004761553 -0.004740001 16 1 -0.002107543 -0.000097780 0.000565435 ------------------------------------------------------------------- Cartesian Forces: Max 0.007709134 RMS 0.002725424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009631269 RMS 0.002109260 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00287 0.00706 0.01300 0.01384 0.01876 Eigenvalues --- 0.02786 0.02957 0.03617 0.04461 0.04742 Eigenvalues --- 0.05102 0.05711 0.05880 0.07798 0.08450 Eigenvalues --- 0.08602 0.09028 0.09547 0.09965 0.11775 Eigenvalues --- 0.12488 0.15998 0.16000 0.19448 0.20493 Eigenvalues --- 0.21892 0.26673 0.26803 0.28018 0.30533 Eigenvalues --- 0.31226 0.31311 0.31361 0.31756 0.31896 Eigenvalues --- 0.32060 0.32293 0.32552 0.33087 0.35358 Eigenvalues --- 0.35538 0.55022 RFO step: Lambda=-1.36225398D-03 EMin= 2.86676547D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01246841 RMS(Int)= 0.00005511 Iteration 2 RMS(Cart)= 0.00007201 RMS(Int)= 0.00001586 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001586 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92177 -0.00409 0.00000 -0.01511 -0.01509 2.90668 R2 2.83295 -0.00009 0.00000 0.00031 0.00032 2.83327 R3 2.10734 -0.00184 0.00000 -0.00572 -0.00572 2.10162 R4 2.09846 -0.00218 0.00000 -0.00666 -0.00666 2.09180 R5 2.92680 -0.00807 0.00000 -0.02998 -0.02998 2.89682 R6 2.12028 -0.00804 0.00000 -0.02553 -0.02553 2.09475 R7 2.11292 -0.00704 0.00000 -0.02206 -0.02206 2.09086 R8 2.91432 -0.00389 0.00000 -0.01384 -0.01385 2.90047 R9 2.12124 -0.00811 0.00000 -0.02580 -0.02580 2.09544 R10 2.12283 -0.00963 0.00000 -0.03071 -0.03071 2.09212 R11 2.83838 -0.00121 0.00000 -0.00348 -0.00349 2.83489 R12 2.08899 -0.00034 0.00000 -0.00102 -0.00102 2.08797 R13 2.10311 -0.00177 0.00000 -0.00546 -0.00546 2.09765 R14 2.52907 -0.00119 0.00000 -0.00158 -0.00158 2.52749 R15 2.04811 0.00002 0.00000 0.00007 0.00007 2.04817 R16 2.05097 -0.00036 0.00000 -0.00102 -0.00102 2.04996 A1 1.98019 -0.00096 0.00000 -0.00282 -0.00284 1.97735 A2 1.90372 -0.00007 0.00000 -0.00083 -0.00081 1.90290 A3 1.90782 0.00045 0.00000 0.00037 0.00036 1.90819 A4 1.88561 0.00046 0.00000 0.00159 0.00159 1.88720 A5 1.93510 0.00025 0.00000 0.00084 0.00085 1.93595 A6 1.84622 -0.00007 0.00000 0.00111 0.00110 1.84733 A7 1.99937 0.00155 0.00000 0.00874 0.00874 2.00811 A8 1.89820 -0.00023 0.00000 0.00053 0.00051 1.89871 A9 1.89863 -0.00041 0.00000 -0.00094 -0.00092 1.89771 A10 1.89379 -0.00046 0.00000 -0.00207 -0.00209 1.89170 A11 1.91702 -0.00077 0.00000 -0.00534 -0.00534 1.91168 A12 1.85099 0.00023 0.00000 -0.00162 -0.00163 1.84937 A13 1.98195 0.00095 0.00000 0.00645 0.00645 1.98840 A14 1.90775 -0.00056 0.00000 -0.00675 -0.00678 1.90097 A15 1.91871 -0.00075 0.00000 -0.00537 -0.00536 1.91335 A16 1.89247 -0.00002 0.00000 0.00231 0.00234 1.89481 A17 1.91035 0.00003 0.00000 0.00114 0.00114 1.91150 A18 1.84760 0.00032 0.00000 0.00200 0.00197 1.84956 A19 1.91879 -0.00001 0.00000 0.00321 0.00319 1.92198 A20 1.92248 0.00003 0.00000 -0.00209 -0.00210 1.92037 A21 1.91810 -0.00041 0.00000 -0.00351 -0.00351 1.91459 A22 1.94121 0.00016 0.00000 0.00374 0.00376 1.94497 A23 1.90792 0.00017 0.00000 -0.00141 -0.00141 1.90651 A24 1.85432 0.00005 0.00000 -0.00017 -0.00018 1.85414 A25 2.08597 -0.00091 0.00000 -0.00120 -0.00128 2.08469 A26 2.04446 0.00033 0.00000 -0.00016 -0.00015 2.04431 A27 2.15274 0.00057 0.00000 0.00131 0.00132 2.15406 A28 2.09587 -0.00032 0.00000 0.00184 0.00180 2.09767 A29 2.03527 0.00034 0.00000 0.00020 0.00022 2.03549 A30 2.15196 -0.00002 0.00000 -0.00203 -0.00202 2.14995 D1 -0.49997 -0.00015 0.00000 0.01057 0.01057 -0.48939 D2 1.62204 0.00014 0.00000 0.01423 0.01423 1.63627 D3 -2.65250 0.00008 0.00000 0.01209 0.01209 -2.64041 D4 1.60275 -0.00024 0.00000 0.01015 0.01016 1.61291 D5 -2.55843 0.00005 0.00000 0.01381 0.01382 -2.54462 D6 -0.54978 -0.00002 0.00000 0.01168 0.01167 -0.53811 D7 -2.66949 -0.00012 0.00000 0.01121 0.01123 -2.65826 D8 -0.54748 0.00017 0.00000 0.01488 0.01488 -0.53260 D9 1.46116 0.00010 0.00000 0.01274 0.01274 1.47390 D10 0.68462 -0.00053 0.00000 -0.00894 -0.00892 0.67569 D11 -2.47007 -0.00030 0.00000 -0.00881 -0.00879 -2.47887 D12 -1.42831 -0.00015 0.00000 -0.00720 -0.00719 -1.43549 D13 1.70019 0.00009 0.00000 -0.00707 -0.00706 1.69313 D14 2.83928 -0.00046 0.00000 -0.00990 -0.00990 2.82938 D15 -0.31541 -0.00022 0.00000 -0.00977 -0.00977 -0.32518 D16 -0.25224 0.00019 0.00000 -0.00192 -0.00193 -0.25418 D17 1.86329 0.00040 0.00000 0.00052 0.00049 1.86378 D18 -2.39899 0.00004 0.00000 -0.00397 -0.00397 -2.40296 D19 -2.37666 -0.00022 0.00000 -0.00697 -0.00697 -2.38362 D20 -0.26112 -0.00001 0.00000 -0.00453 -0.00454 -0.26567 D21 1.75978 -0.00037 0.00000 -0.00902 -0.00900 1.75078 D22 1.89038 0.00018 0.00000 -0.00098 -0.00099 1.88939 D23 -2.27727 0.00039 0.00000 0.00145 0.00143 -2.27584 D24 -0.25636 0.00003 0.00000 -0.00303 -0.00303 -0.25940 D25 0.86857 0.00008 0.00000 -0.00939 -0.00943 0.85915 D26 3.01373 0.00030 0.00000 -0.00393 -0.00395 3.00978 D27 -1.23221 0.00014 0.00000 -0.00746 -0.00747 -1.23968 D28 -1.25549 0.00018 0.00000 -0.00671 -0.00673 -1.26222 D29 0.88967 0.00040 0.00000 -0.00125 -0.00126 0.88841 D30 2.92691 0.00024 0.00000 -0.00477 -0.00478 2.92214 D31 3.01991 -0.00020 0.00000 -0.01095 -0.01097 3.00894 D32 -1.11812 0.00002 0.00000 -0.00549 -0.00549 -1.12361 D33 0.91913 -0.00014 0.00000 -0.00901 -0.00901 0.91012 D34 -0.76344 0.00078 0.00000 0.01826 0.01826 -0.74518 D35 2.37260 0.00031 0.00000 0.00721 0.00723 2.37983 D36 -2.89753 0.00064 0.00000 0.01618 0.01617 -2.88137 D37 0.23851 0.00017 0.00000 0.00514 0.00513 0.24364 D38 1.34349 0.00037 0.00000 0.01504 0.01503 1.35852 D39 -1.80365 -0.00010 0.00000 0.00400 0.00400 -1.79966 D40 -0.02469 -0.00014 0.00000 -0.00749 -0.00748 -0.03217 D41 3.13091 -0.00040 0.00000 -0.00766 -0.00764 3.12327 D42 3.12282 0.00036 0.00000 0.00428 0.00429 3.12711 D43 -0.00477 0.00011 0.00000 0.00412 0.00413 -0.00064 Item Value Threshold Converged? Maximum Force 0.009631 0.000450 NO RMS Force 0.002109 0.000300 NO Maximum Displacement 0.037229 0.001800 NO RMS Displacement 0.012476 0.001200 NO Predicted change in Energy=-6.866170D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.425273 0.100439 0.281478 2 6 0 0.762230 -1.234393 -0.098647 3 6 0 -0.762688 -1.182913 -0.246496 4 6 0 -1.403105 0.080579 0.344488 5 6 0 -0.679843 1.301576 -0.141860 6 6 0 0.656840 1.299104 -0.188231 7 1 0 1.514581 0.158655 1.388485 8 1 0 1.194618 -1.587881 -1.056167 9 1 0 -1.021589 -1.239369 -1.323227 10 1 0 -2.476647 0.117214 0.085664 11 1 0 -1.286443 2.143364 -0.455155 12 1 0 1.240117 2.141485 -0.544537 13 1 0 -1.352191 0.042544 1.452697 14 1 0 -1.212233 -2.079452 0.222339 15 1 0 1.035102 -1.994675 0.657466 16 1 0 2.461757 0.118371 -0.106696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538147 0.000000 3 C 2.590931 1.532933 0.000000 4 C 2.829150 2.571808 1.534864 0.000000 5 C 2.460377 2.917632 2.488070 1.500159 0.000000 6 C 1.499303 2.537270 2.859871 2.451932 1.337490 7 H 1.112129 2.172136 3.107881 3.099826 2.909248 8 H 2.166315 1.108494 2.156528 3.390244 3.563498 9 H 3.218275 2.163707 1.108858 2.160807 2.822909 10 H 3.906866 3.514418 2.176767 1.104909 2.164020 11 H 3.474129 3.966535 3.373718 2.215428 1.083847 12 H 2.209626 3.438567 3.892515 3.467610 2.133973 13 H 3.014865 2.916849 2.176354 1.110030 2.140052 14 H 3.422260 2.171557 1.107104 2.171885 3.442009 15 H 2.164048 1.106433 2.169828 3.217062 3.800687 16 H 1.106932 2.172194 3.479932 3.891292 3.357210 6 7 8 9 10 6 C 0.000000 7 H 2.126588 0.000000 8 H 3.062221 3.021439 0.000000 9 H 3.247951 3.967368 2.259281 0.000000 10 H 3.360152 4.198685 4.205866 2.437721 0.000000 11 H 2.135503 3.896641 4.520959 3.502367 2.411296 12 H 1.084790 2.782718 3.764572 4.141478 4.278920 13 H 2.882324 2.869840 3.929239 3.075443 1.771654 14 H 3.882865 3.715446 2.769323 1.769423 2.538260 15 H 3.421588 2.324031 1.768464 2.953575 4.137561 16 H 2.158356 1.770404 2.327753 3.931552 4.942149 11 12 13 14 15 11 H 0.000000 12 H 2.528141 0.000000 13 H 2.838602 3.887743 0.000000 14 H 4.277461 4.941500 2.456876 0.000000 15 H 4.873485 4.312152 3.237564 2.290641 0.000000 16 H 4.274461 2.403559 4.121122 4.293821 2.661626 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 1.362933 0.423962 0.278425 2 6 0 1.023095 -1.026997 -0.102530 3 6 0 -0.473255 -1.326691 -0.247451 4 6 0 -1.385255 -0.244534 0.346687 5 6 0 -0.962564 1.110384 -0.139117 6 6 0 0.338907 1.414790 -0.187988 7 1 0 1.438904 0.499923 1.385353 8 1 0 1.522983 -1.270784 -1.061404 9 1 0 -0.714630 -1.439893 -1.323783 10 1 0 -2.439112 -0.454969 0.089925 11 1 0 -1.746838 1.790831 -0.449972 12 1 0 0.712521 2.368931 -0.544075 13 1 0 -1.324562 -0.271067 1.454738 14 1 0 -0.704034 -2.302976 0.220831 15 1 0 1.464806 -1.705181 0.651891 16 1 0 2.366793 0.679702 -0.111655 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6471859 4.5978400 2.5923146 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 146.6194258706 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: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\Exercise 1\Product2 Min PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999945 -0.000525 0.000126 -0.010475 Ang= -1.20 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) = -0.176473417395E-02 A.U. after 10 cycles NFock= 9 Conv=0.74D-08 -V/T= 0.9999 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 0.001962765 0.001015209 0.000877985 2 6 0.002794946 -0.002166962 -0.000668572 3 6 -0.003509985 -0.002770073 -0.001240871 4 6 -0.000901565 0.001215825 0.000912515 5 6 -0.000248058 0.000666396 -0.000391458 6 6 0.000089990 0.000532090 -0.000236853 7 1 0.000224842 0.000341714 -0.000035438 8 1 0.000404351 -0.000174327 0.000398442 9 1 -0.000337106 0.000015328 0.000107138 10 1 -0.000327895 0.000168269 -0.000056264 11 1 -0.000039142 0.000155455 0.000187662 12 1 0.000017617 0.000119322 0.000160555 13 1 -0.000294579 0.000257549 0.000284959 14 1 -0.000132759 0.000409856 -0.000326129 15 1 0.000395002 -0.000143935 0.000020599 16 1 -0.000098426 0.000358284 0.000005729 ------------------------------------------------------------------- Cartesian Forces: Max 0.003509985 RMS 0.000978942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004861799 RMS 0.000720444 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.75D-04 DEPred=-6.87D-04 R= 8.38D-01 TightC=F SS= 1.41D+00 RLast= 8.98D-02 DXNew= 5.0454D-01 2.6929D-01 Trust test= 8.38D-01 RLast= 8.98D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00285 0.00682 0.01297 0.01384 0.01876 Eigenvalues --- 0.02777 0.02932 0.03593 0.04424 0.04723 Eigenvalues --- 0.05091 0.05714 0.05883 0.07837 0.08537 Eigenvalues --- 0.08710 0.09065 0.09523 0.10008 0.11794 Eigenvalues --- 0.12522 0.15996 0.15997 0.19477 0.20537 Eigenvalues --- 0.21855 0.25887 0.26770 0.27924 0.30539 Eigenvalues --- 0.31030 0.31295 0.31340 0.31690 0.32053 Eigenvalues --- 0.32281 0.32535 0.33073 0.35355 0.35535 Eigenvalues --- 0.39745 0.55516 RFO step: Lambda=-1.24633345D-04 EMin= 2.84540736D-03 Quartic linear search produced a step of -0.13877. Iteration 1 RMS(Cart)= 0.00836900 RMS(Int)= 0.00002778 Iteration 2 RMS(Cart)= 0.00003391 RMS(Int)= 0.00000627 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000627 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90668 0.00284 0.00209 0.00543 0.00752 2.91420 R2 2.83327 0.00106 -0.00004 0.00275 0.00270 2.83598 R3 2.10162 0.00000 0.00079 -0.00130 -0.00051 2.10111 R4 2.09180 -0.00009 0.00092 -0.00175 -0.00082 2.09098 R5 2.89682 0.00486 0.00416 0.00857 0.01273 2.90955 R6 2.09475 -0.00013 0.00354 -0.00617 -0.00262 2.09213 R7 2.09086 0.00021 0.00306 -0.00445 -0.00139 2.08947 R8 2.90047 0.00270 0.00192 0.00519 0.00712 2.90759 R9 2.09544 -0.00003 0.00358 -0.00594 -0.00236 2.09308 R10 2.09212 -0.00042 0.00426 -0.00813 -0.00387 2.08825 R11 2.83489 0.00097 0.00048 0.00166 0.00214 2.83703 R12 2.08797 0.00034 0.00014 0.00065 0.00079 2.08876 R13 2.09765 0.00026 0.00076 -0.00054 0.00021 2.09787 R14 2.52749 0.00095 0.00022 0.00090 0.00112 2.52861 R15 2.04817 0.00009 -0.00001 0.00023 0.00022 2.04839 R16 2.04996 0.00005 0.00014 -0.00011 0.00003 2.04999 A1 1.97735 0.00004 0.00039 0.00094 0.00132 1.97867 A2 1.90290 0.00031 0.00011 0.00183 0.00194 1.90485 A3 1.90819 0.00019 -0.00005 0.00210 0.00206 1.91025 A4 1.88720 -0.00034 -0.00022 -0.00148 -0.00169 1.88551 A5 1.93595 -0.00012 -0.00012 -0.00251 -0.00263 1.93333 A6 1.84733 -0.00010 -0.00015 -0.00100 -0.00116 1.84617 A7 2.00811 -0.00052 -0.00121 0.00225 0.00102 2.00912 A8 1.89871 0.00005 -0.00007 -0.00043 -0.00050 1.89821 A9 1.89771 -0.00003 0.00013 -0.00201 -0.00188 1.89583 A10 1.89170 0.00029 0.00029 0.00302 0.00332 1.89502 A11 1.91168 0.00049 0.00074 0.00039 0.00113 1.91281 A12 1.84937 -0.00027 0.00023 -0.00372 -0.00350 1.84586 A13 1.98840 -0.00055 -0.00090 0.00043 -0.00049 1.98792 A14 1.90097 0.00023 0.00094 0.00057 0.00153 1.90250 A15 1.91335 0.00050 0.00074 0.00147 0.00222 1.91557 A16 1.89481 -0.00004 -0.00032 -0.00100 -0.00132 1.89349 A17 1.91150 0.00006 -0.00016 -0.00050 -0.00066 1.91084 A18 1.84956 -0.00019 -0.00027 -0.00110 -0.00138 1.84819 A19 1.92198 0.00016 -0.00044 0.00318 0.00273 1.92471 A20 1.92037 -0.00005 0.00029 -0.00032 -0.00001 1.92036 A21 1.91459 0.00030 0.00049 0.00125 0.00173 1.91633 A22 1.94497 -0.00004 -0.00052 -0.00120 -0.00172 1.94325 A23 1.90651 -0.00028 0.00020 -0.00116 -0.00097 1.90554 A24 1.85414 -0.00010 0.00002 -0.00192 -0.00189 1.85225 A25 2.08469 0.00041 0.00018 0.00295 0.00313 2.08781 A26 2.04431 -0.00020 0.00002 -0.00161 -0.00159 2.04273 A27 2.15406 -0.00021 -0.00018 -0.00133 -0.00151 2.15255 A28 2.09767 0.00057 -0.00025 0.00435 0.00409 2.10176 A29 2.03549 -0.00027 -0.00003 -0.00185 -0.00187 2.03362 A30 2.14995 -0.00030 0.00028 -0.00254 -0.00225 2.14769 D1 -0.48939 0.00028 -0.00147 0.01347 0.01199 -0.47740 D2 1.63627 0.00034 -0.00197 0.01863 0.01665 1.65291 D3 -2.64041 0.00003 -0.00168 0.01293 0.01125 -2.62916 D4 1.61291 0.00010 -0.00141 0.01350 0.01208 1.62498 D5 -2.54462 0.00016 -0.00192 0.01866 0.01673 -2.52788 D6 -0.53811 -0.00015 -0.00162 0.01295 0.01133 -0.52678 D7 -2.65826 0.00026 -0.00156 0.01446 0.01290 -2.64537 D8 -0.53260 0.00032 -0.00207 0.01962 0.01755 -0.51505 D9 1.47390 0.00001 -0.00177 0.01392 0.01216 1.48606 D10 0.67569 0.00010 0.00124 -0.01036 -0.00914 0.66655 D11 -2.47887 -0.00008 0.00122 -0.01310 -0.01189 -2.49076 D12 -1.43549 -0.00009 0.00100 -0.01225 -0.01126 -1.44675 D13 1.69313 -0.00027 0.00098 -0.01499 -0.01401 1.67912 D14 2.82938 0.00029 0.00137 -0.00882 -0.00746 2.82192 D15 -0.32518 0.00011 0.00136 -0.01156 -0.01021 -0.33539 D16 -0.25418 0.00011 0.00027 -0.00350 -0.00323 -0.25740 D17 1.86378 -0.00014 -0.00007 -0.00408 -0.00414 1.85964 D18 -2.40296 0.00004 0.00055 -0.00426 -0.00371 -2.40667 D19 -2.38362 0.00018 0.00097 -0.00678 -0.00581 -2.38943 D20 -0.26567 -0.00007 0.00063 -0.00736 -0.00673 -0.27240 D21 1.75078 0.00011 0.00125 -0.00754 -0.00630 1.74448 D22 1.88939 0.00008 0.00014 -0.00421 -0.00408 1.88531 D23 -2.27584 -0.00017 -0.00020 -0.00480 -0.00499 -2.28083 D24 -0.25940 0.00001 0.00042 -0.00498 -0.00456 -0.26396 D25 0.85915 -0.00028 0.00131 -0.00816 -0.00684 0.85231 D26 3.00978 -0.00025 0.00055 -0.00773 -0.00718 3.00260 D27 -1.23968 -0.00023 0.00104 -0.00951 -0.00847 -1.24814 D28 -1.26222 -0.00018 0.00093 -0.00845 -0.00751 -1.26973 D29 0.88841 -0.00015 0.00017 -0.00802 -0.00784 0.88056 D30 2.92214 -0.00013 0.00066 -0.00980 -0.00913 2.91300 D31 3.00894 0.00003 0.00152 -0.00632 -0.00479 3.00415 D32 -1.12361 0.00006 0.00076 -0.00589 -0.00513 -1.12874 D33 0.91012 0.00008 0.00125 -0.00767 -0.00642 0.90370 D34 -0.74518 -0.00022 -0.00253 0.01031 0.00778 -0.73740 D35 2.37983 -0.00005 -0.00100 0.01086 0.00986 2.38969 D36 -2.88137 -0.00024 -0.00224 0.00931 0.00707 -2.87429 D37 0.24364 -0.00007 -0.00071 0.00986 0.00916 0.25280 D38 1.35852 0.00008 -0.00209 0.01309 0.01101 1.36953 D39 -1.79966 0.00025 -0.00055 0.01365 0.01309 -1.78657 D40 -0.03217 -0.00005 0.00104 -0.00218 -0.00115 -0.03332 D41 3.12327 0.00015 0.00106 0.00073 0.00178 3.12506 D42 3.12711 -0.00023 -0.00060 -0.00278 -0.00337 3.12374 D43 -0.00064 -0.00004 -0.00057 0.00014 -0.00044 -0.00108 Item Value Threshold Converged? Maximum Force 0.004862 0.000450 NO RMS Force 0.000720 0.000300 NO Maximum Displacement 0.032898 0.001800 NO RMS Displacement 0.008365 0.001200 NO Predicted change in Energy=-7.614472D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.431261 0.100950 0.277255 2 6 0 0.765182 -1.238631 -0.096940 3 6 0 -0.766257 -1.187399 -0.247434 4 6 0 -1.408374 0.080872 0.341260 5 6 0 -0.680263 1.303188 -0.137986 6 6 0 0.656981 1.300436 -0.185265 7 1 0 1.531990 0.161691 1.382878 8 1 0 1.201202 -1.599524 -1.048427 9 1 0 -1.025155 -1.245447 -1.322794 10 1 0 -2.480385 0.120996 0.074942 11 1 0 -1.285354 2.148736 -0.444402 12 1 0 1.238381 2.146530 -0.535841 13 1 0 -1.367304 0.043174 1.450003 14 1 0 -1.217679 -2.080590 0.221156 15 1 0 1.038014 -1.993271 0.663753 16 1 0 2.463539 0.122937 -0.120556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542128 0.000000 3 C 2.600813 1.539669 0.000000 4 C 2.840427 2.580204 1.538631 0.000000 5 C 2.465022 2.924353 2.494473 1.501292 0.000000 6 C 1.500734 2.542906 2.866844 2.455657 1.338082 7 H 1.111862 2.176869 3.124084 3.120455 2.917208 8 H 2.168403 1.107106 2.163870 3.400713 3.576947 9 H 3.225976 2.169809 1.107609 2.162188 2.831654 10 H 3.916926 3.523044 2.180381 1.105325 2.164106 11 H 3.477673 3.974882 3.382019 2.215504 1.083963 12 H 2.209690 3.446138 3.900876 3.470095 2.133239 13 H 3.034903 2.929770 2.181022 1.110143 2.140414 14 H 3.432076 2.177572 1.105056 2.173179 3.444961 15 H 2.165591 1.105700 2.176025 3.223489 3.802881 16 H 1.106497 2.176888 3.487787 3.899583 3.358093 6 7 8 9 10 6 C 0.000000 7 H 2.126371 0.000000 8 H 3.074246 3.020354 0.000000 9 H 3.256543 3.979911 2.270972 0.000000 10 H 3.361823 4.220368 4.216187 2.436910 0.000000 11 H 2.135282 3.901887 4.538420 3.515644 2.410300 12 H 1.084807 2.776198 3.781144 4.153120 4.278442 13 H 2.890076 2.902492 3.941805 3.076688 1.770818 14 H 3.887269 3.733376 2.773851 1.765874 2.542201 15 H 3.422648 2.324869 1.764434 2.960114 4.146801 16 H 2.157392 1.769067 2.328370 3.935586 4.947788 11 12 13 14 15 11 H 0.000000 12 H 2.525391 0.000000 13 H 2.833527 3.893235 0.000000 14 H 4.281909 4.947102 2.458216 0.000000 15 H 4.876706 4.314757 3.248207 2.300362 0.000000 16 H 4.273515 2.401750 4.141059 4.303912 2.669381 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 1.377407 0.396945 0.273901 2 6 0 1.004205 -1.052197 -0.098748 3 6 0 -0.504605 -1.321096 -0.246285 4 6 0 -1.395666 -0.214003 0.343409 5 6 0 -0.938955 1.132860 -0.137480 6 6 0 0.369454 1.408618 -0.187349 7 1 0 1.465328 0.477985 1.379314 8 1 0 1.504055 -1.314939 -1.051008 9 1 0 -0.747732 -1.432422 -1.321130 10 1 0 -2.453023 -0.398160 0.079160 11 1 0 -1.707431 1.833680 -0.442885 12 1 0 0.761258 2.357032 -0.539212 13 1 0 -1.345590 -0.241667 1.452077 14 1 0 -0.759253 -2.288436 0.223350 15 1 0 1.429618 -1.733026 0.661559 16 1 0 2.381734 0.633186 -0.125913 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6283236 4.5805808 2.5775040 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 146.4514074381 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: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\Exercise 1\Product2 Min PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 0.000655 0.000089 0.010888 Ang= 1.25 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) = -0.184136826218E-02 A.U. after 10 cycles NFock= 9 Conv=0.41D-08 -V/T= 0.9999 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 -0.000294332 0.000271931 -0.000062205 2 6 0.000100060 0.000264043 0.000059085 3 6 -0.000172470 0.000067142 -0.000041593 4 6 0.000554663 0.000342377 0.000066891 5 6 0.000456768 -0.000526858 -0.000140691 6 6 -0.000579764 -0.000462824 0.000191039 7 1 0.000012133 0.000028443 -0.000085901 8 1 -0.000021332 -0.000002202 -0.000128209 9 1 0.000058619 0.000139827 -0.000250378 10 1 0.000016550 -0.000045039 -0.000155600 11 1 -0.000027681 0.000077087 0.000132871 12 1 0.000081101 0.000094298 0.000100025 13 1 -0.000037484 0.000028979 -0.000003981 14 1 0.000039617 -0.000120071 0.000209973 15 1 -0.000067730 -0.000136747 0.000282109 16 1 -0.000118719 -0.000020383 -0.000173435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579764 RMS 0.000214228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000708043 RMS 0.000131471 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.66D-05 DEPred=-7.61D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 6.44D-02 DXNew= 5.0454D-01 1.9324D-01 Trust test= 1.01D+00 RLast= 6.44D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00267 0.00591 0.01298 0.01365 0.01874 Eigenvalues --- 0.02770 0.02920 0.03592 0.04476 0.04707 Eigenvalues --- 0.05106 0.05700 0.05870 0.07847 0.08545 Eigenvalues --- 0.08778 0.09113 0.09550 0.10037 0.11806 Eigenvalues --- 0.12532 0.15997 0.16001 0.19467 0.20560 Eigenvalues --- 0.21925 0.26767 0.27125 0.28021 0.30601 Eigenvalues --- 0.31149 0.31338 0.31399 0.31922 0.32074 Eigenvalues --- 0.32295 0.32530 0.33086 0.35364 0.35537 Eigenvalues --- 0.41686 0.58208 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.14287655D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00327 -0.00327 Iteration 1 RMS(Cart)= 0.00520546 RMS(Int)= 0.00001483 Iteration 2 RMS(Cart)= 0.00001826 RMS(Int)= 0.00000344 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000344 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91420 -0.00021 0.00002 0.00017 0.00019 2.91439 R2 2.83598 -0.00048 0.00001 -0.00106 -0.00105 2.83492 R3 2.10111 -0.00008 0.00000 -0.00037 -0.00037 2.10074 R4 2.09098 -0.00005 0.00000 -0.00031 -0.00031 2.09067 R5 2.90955 -0.00017 0.00004 0.00060 0.00064 2.91019 R6 2.09213 0.00010 -0.00001 -0.00021 -0.00021 2.09191 R7 2.08947 0.00027 0.00000 0.00049 0.00049 2.08996 R8 2.90759 -0.00019 0.00002 -0.00014 -0.00012 2.90747 R9 2.09308 0.00022 -0.00001 0.00020 0.00020 2.09327 R10 2.08825 0.00017 -0.00001 -0.00018 -0.00019 2.08807 R11 2.83703 -0.00051 0.00001 -0.00161 -0.00160 2.83543 R12 2.08876 0.00002 0.00000 0.00014 0.00014 2.08890 R13 2.09787 -0.00001 0.00000 -0.00005 -0.00005 2.09782 R14 2.52861 -0.00071 0.00000 -0.00118 -0.00118 2.52743 R15 2.04839 0.00004 0.00000 0.00013 0.00013 2.04853 R16 2.04999 0.00008 0.00000 0.00023 0.00023 2.05022 A1 1.97867 0.00009 0.00000 0.00165 0.00164 1.98032 A2 1.90485 0.00000 0.00001 0.00024 0.00025 1.90509 A3 1.91025 -0.00007 0.00001 -0.00073 -0.00072 1.90953 A4 1.88551 -0.00007 -0.00001 -0.00045 -0.00046 1.88505 A5 1.93333 -0.00002 -0.00001 -0.00130 -0.00130 1.93202 A6 1.84617 0.00007 0.00000 0.00056 0.00055 1.84671 A7 2.00912 -0.00012 0.00000 0.00051 0.00050 2.00962 A8 1.89821 0.00005 0.00000 -0.00016 -0.00015 1.89806 A9 1.89583 0.00006 -0.00001 0.00005 0.00005 1.89588 A10 1.89502 -0.00004 0.00001 -0.00045 -0.00044 1.89459 A11 1.91281 0.00001 0.00000 -0.00063 -0.00062 1.91219 A12 1.84586 0.00004 -0.00001 0.00071 0.00070 1.84656 A13 1.98792 -0.00014 0.00000 -0.00070 -0.00071 1.98721 A14 1.90250 -0.00001 0.00000 -0.00018 -0.00017 1.90233 A15 1.91557 0.00000 0.00001 -0.00064 -0.00063 1.91493 A16 1.89349 0.00003 0.00000 0.00004 0.00004 1.89353 A17 1.91084 0.00006 0.00000 -0.00019 -0.00019 1.91065 A18 1.84819 0.00008 0.00000 0.00187 0.00186 1.85005 A19 1.92471 0.00009 0.00001 0.00059 0.00059 1.92531 A20 1.92036 -0.00011 0.00000 -0.00135 -0.00134 1.91902 A21 1.91633 0.00003 0.00001 0.00095 0.00095 1.91728 A22 1.94325 -0.00002 -0.00001 -0.00103 -0.00103 1.94222 A23 1.90554 -0.00003 0.00000 0.00054 0.00053 1.90607 A24 1.85225 0.00005 -0.00001 0.00034 0.00033 1.85258 A25 2.08781 0.00003 0.00001 0.00073 0.00074 2.08855 A26 2.04273 -0.00003 -0.00001 -0.00044 -0.00044 2.04228 A27 2.15255 0.00000 0.00000 -0.00025 -0.00026 2.15229 A28 2.10176 0.00005 0.00001 0.00147 0.00148 2.10324 A29 2.03362 -0.00007 -0.00001 -0.00097 -0.00098 2.03264 A30 2.14769 0.00001 -0.00001 -0.00054 -0.00054 2.14715 D1 -0.47740 0.00008 0.00004 0.01091 0.01095 -0.46645 D2 1.65291 -0.00001 0.00005 0.01055 0.01061 1.66352 D3 -2.62916 0.00010 0.00004 0.01134 0.01138 -2.61779 D4 1.62498 0.00005 0.00004 0.01158 0.01162 1.63661 D5 -2.52788 -0.00004 0.00005 0.01123 0.01128 -2.51660 D6 -0.52678 0.00007 0.00004 0.01201 0.01205 -0.51473 D7 -2.64537 0.00009 0.00004 0.01197 0.01202 -2.63335 D8 -0.51505 0.00000 0.00006 0.01162 0.01168 -0.50337 D9 1.48606 0.00011 0.00004 0.01240 0.01244 1.49850 D10 0.66655 0.00000 -0.00003 -0.00659 -0.00662 0.65993 D11 -2.49076 -0.00004 -0.00004 -0.00917 -0.00921 -2.49996 D12 -1.44675 -0.00002 -0.00004 -0.00763 -0.00767 -1.45442 D13 1.67912 -0.00006 -0.00005 -0.01021 -0.01025 1.66887 D14 2.82192 -0.00005 -0.00002 -0.00733 -0.00736 2.81456 D15 -0.33539 -0.00009 -0.00003 -0.00991 -0.00994 -0.34533 D16 -0.25740 -0.00002 -0.00001 -0.00835 -0.00836 -0.26576 D17 1.85964 -0.00007 -0.00001 -0.00889 -0.00891 1.85073 D18 -2.40667 0.00001 -0.00001 -0.00711 -0.00712 -2.41379 D19 -2.38943 0.00003 -0.00002 -0.00815 -0.00817 -2.39761 D20 -0.27240 -0.00003 -0.00002 -0.00870 -0.00872 -0.28112 D21 1.74448 0.00005 -0.00002 -0.00691 -0.00693 1.73755 D22 1.88531 -0.00001 -0.00001 -0.00841 -0.00843 1.87689 D23 -2.28083 -0.00007 -0.00002 -0.00896 -0.00897 -2.28981 D24 -0.26396 0.00002 -0.00001 -0.00717 -0.00719 -0.27115 D25 0.85231 0.00001 -0.00002 0.00199 0.00196 0.85427 D26 3.00260 -0.00004 -0.00002 0.00017 0.00015 3.00275 D27 -1.24814 -0.00003 -0.00003 0.00035 0.00032 -1.24782 D28 -1.26973 0.00009 -0.00002 0.00265 0.00262 -1.26711 D29 0.88056 0.00004 -0.00003 0.00083 0.00081 0.88137 D30 2.91300 0.00005 -0.00003 0.00101 0.00098 2.91398 D31 3.00415 -0.00005 -0.00002 0.00050 0.00049 3.00463 D32 -1.12874 -0.00009 -0.00002 -0.00131 -0.00133 -1.13007 D33 0.90370 -0.00009 -0.00002 -0.00114 -0.00116 0.90254 D34 -0.73740 -0.00007 0.00003 0.00227 0.00229 -0.73510 D35 2.38969 0.00001 0.00003 0.00585 0.00588 2.39557 D36 -2.87429 0.00003 0.00002 0.00428 0.00430 -2.86999 D37 0.25280 0.00011 0.00003 0.00786 0.00789 0.26068 D38 1.36953 0.00000 0.00004 0.00414 0.00418 1.37371 D39 -1.78657 0.00008 0.00004 0.00772 0.00776 -1.77881 D40 -0.03332 0.00002 0.00000 -0.00009 -0.00009 -0.03341 D41 3.12506 0.00006 0.00001 0.00266 0.00267 3.12772 D42 3.12374 -0.00006 -0.00001 -0.00390 -0.00391 3.11982 D43 -0.00108 -0.00002 0.00000 -0.00115 -0.00115 -0.00223 Item Value Threshold Converged? Maximum Force 0.000708 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.021691 0.001800 NO RMS Displacement 0.005204 0.001200 NO Predicted change in Energy=-7.112946D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.432345 0.101185 0.273848 2 6 0 0.764922 -1.239699 -0.093640 3 6 0 -0.766331 -1.187487 -0.249076 4 6 0 -1.408787 0.080315 0.340093 5 6 0 -0.680615 1.302727 -0.136154 6 6 0 0.655970 1.300241 -0.184447 7 1 0 1.541089 0.163849 1.378406 8 1 0 1.202836 -1.607144 -1.041610 9 1 0 -1.021558 -1.242918 -1.325559 10 1 0 -2.479938 0.120740 0.070073 11 1 0 -1.285722 2.150427 -0.436788 12 1 0 1.236665 2.148563 -0.531173 13 1 0 -1.371205 0.041578 1.448898 14 1 0 -1.219096 -2.080836 0.217680 15 1 0 1.033901 -1.989987 0.673082 16 1 0 2.461302 0.123093 -0.132034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542229 0.000000 3 C 2.601596 1.540007 0.000000 4 C 2.841981 2.579840 1.538568 0.000000 5 C 2.465036 2.924947 2.494247 1.500446 0.000000 6 C 1.500176 2.543897 2.866341 2.454911 1.337460 7 H 1.111665 2.176994 3.130335 3.128393 2.920086 8 H 2.168293 1.106992 2.163757 3.402528 3.582539 9 H 3.222787 2.170057 1.107713 2.162241 2.830412 10 H 3.917635 3.522317 2.179395 1.105400 2.162680 11 H 3.477396 3.976914 3.383293 2.214509 1.084034 12 H 2.208643 3.448811 3.901385 3.469174 2.132472 13 H 3.040426 2.929870 2.181649 1.110119 2.140048 14 H 3.434314 2.177329 1.104956 2.172911 3.444367 15 H 2.165905 1.105958 2.176055 3.219279 3.799525 16 H 1.106334 2.176323 3.485532 3.899016 3.356069 6 7 8 9 10 6 C 0.000000 7 H 2.125401 0.000000 8 H 3.080045 3.017832 0.000000 9 H 3.253290 3.982157 2.271831 0.000000 10 H 3.360048 4.228741 4.217137 2.436026 0.000000 11 H 2.134633 3.902855 4.547314 3.517738 2.408877 12 H 1.084930 2.770966 3.790385 4.151235 4.276295 13 H 2.891624 2.915712 3.942919 3.077303 1.771077 14 H 3.887064 3.742262 2.770551 1.767120 2.541348 15 H 3.421080 2.322441 1.765015 2.962699 4.143169 16 H 2.155841 1.769148 2.324819 3.926933 4.945373 11 12 13 14 15 11 H 0.000000 12 H 2.524152 0.000000 13 H 2.830258 3.893720 0.000000 14 H 4.282097 4.947662 2.458389 0.000000 15 H 4.873960 4.314966 3.242481 2.300356 0.000000 16 H 4.271200 2.400329 4.146578 4.304060 2.674097 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 1.377525 0.400936 0.270494 2 6 0 1.006691 -1.050737 -0.095015 3 6 0 -0.501512 -1.322196 -0.247519 4 6 0 -1.395419 -0.217520 0.342238 5 6 0 -0.941758 1.130359 -0.136042 6 6 0 0.365309 1.409262 -0.186916 7 1 0 1.472607 0.486093 1.374807 8 1 0 1.510457 -1.318619 -1.043641 9 1 0 -0.741267 -1.431092 -1.323478 10 1 0 -2.451554 -0.403744 0.074268 11 1 0 -1.712297 1.831401 -0.435942 12 1 0 0.753782 2.360504 -0.535200 13 1 0 -1.348550 -0.246469 1.450989 14 1 0 -0.755230 -2.290415 0.220570 15 1 0 1.428957 -1.726888 0.671571 16 1 0 2.378087 0.638599 -0.137388 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6294119 4.5808810 2.5763365 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 146.4528297482 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: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\Exercise 1\Product2 Min PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000134 0.000010 -0.001200 Ang= 0.14 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) = -0.185277495058E-02 A.U. after 9 cycles NFock= 8 Conv=0.64D-08 -V/T= 0.9999 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 -0.000215518 -0.000053638 -0.000142058 2 6 -0.000107135 0.000230460 0.000152298 3 6 0.000190854 0.000183904 0.000061854 4 6 0.000109843 -0.000084994 0.000016862 5 6 -0.000031348 -0.000050560 -0.000017454 6 6 0.000024115 -0.000091341 0.000135033 7 1 0.000037213 -0.000007072 0.000016890 8 1 0.000006779 -0.000061278 -0.000129798 9 1 0.000042372 0.000083278 -0.000146247 10 1 -0.000088122 -0.000055092 -0.000061132 11 1 -0.000048962 0.000083981 -0.000003930 12 1 0.000098208 0.000104670 0.000008425 13 1 -0.000001428 -0.000009536 -0.000021129 14 1 -0.000009249 -0.000175513 0.000109911 15 1 -0.000069512 -0.000040393 0.000169097 16 1 0.000061890 -0.000056877 -0.000148620 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230460 RMS 0.000100708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000256042 RMS 0.000064794 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.14D-05 DEPred=-7.11D-06 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 5.01D-02 DXNew= 5.0454D-01 1.5026D-01 Trust test= 1.60D+00 RLast= 5.01D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00074 0.00534 0.01292 0.01443 0.01879 Eigenvalues --- 0.02773 0.02925 0.03581 0.04680 0.04798 Eigenvalues --- 0.05023 0.05651 0.05854 0.07886 0.08529 Eigenvalues --- 0.08737 0.09123 0.09624 0.10095 0.11810 Eigenvalues --- 0.12530 0.15982 0.16003 0.19670 0.20557 Eigenvalues --- 0.21857 0.26766 0.27914 0.28190 0.30624 Eigenvalues --- 0.31238 0.31338 0.31623 0.32034 0.32238 Eigenvalues --- 0.32414 0.32957 0.35008 0.35475 0.38140 Eigenvalues --- 0.42074 0.67062 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.75870711D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.54765 -1.47715 -0.07049 Iteration 1 RMS(Cart)= 0.02334714 RMS(Int)= 0.00029637 Iteration 2 RMS(Cart)= 0.00036240 RMS(Int)= 0.00008253 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91439 -0.00019 0.00083 -0.00021 0.00053 2.91492 R2 2.83492 -0.00006 -0.00144 0.00030 -0.00115 2.83377 R3 2.10074 0.00002 -0.00061 -0.00019 -0.00080 2.09995 R4 2.09067 0.00011 -0.00053 0.00045 -0.00009 2.09058 R5 2.91019 -0.00026 0.00189 -0.00067 0.00117 2.91137 R6 2.09191 0.00013 -0.00052 -0.00006 -0.00058 2.09134 R7 2.08996 0.00013 0.00066 0.00042 0.00108 2.09104 R8 2.90747 -0.00011 0.00032 -0.00051 -0.00014 2.90733 R9 2.09327 0.00013 0.00014 0.00008 0.00021 2.09349 R10 2.08807 0.00019 -0.00056 0.00006 -0.00050 2.08756 R11 2.83543 0.00005 -0.00232 0.00003 -0.00223 2.83320 R12 2.08890 0.00010 0.00027 0.00092 0.00119 2.09010 R13 2.09782 -0.00002 -0.00006 -0.00025 -0.00031 2.09751 R14 2.52743 0.00010 -0.00174 0.00042 -0.00128 2.52615 R15 2.04853 0.00009 0.00022 0.00075 0.00097 2.04950 R16 2.05022 0.00013 0.00036 0.00099 0.00135 2.05158 A1 1.98032 0.00007 0.00263 0.00467 0.00697 1.98728 A2 1.90509 -0.00004 0.00052 -0.00084 -0.00028 1.90482 A3 1.90953 -0.00006 -0.00097 -0.00192 -0.00274 1.90679 A4 1.88505 -0.00002 -0.00082 -0.00123 -0.00196 1.88310 A5 1.93202 0.00001 -0.00220 -0.00126 -0.00336 1.92866 A6 1.84671 0.00004 0.00077 0.00030 0.00102 1.84774 A7 2.00962 0.00004 0.00084 0.00225 0.00269 2.01231 A8 1.89806 0.00000 -0.00027 -0.00011 -0.00027 1.89779 A9 1.89588 0.00002 -0.00006 -0.00025 -0.00017 1.89571 A10 1.89459 -0.00006 -0.00044 -0.00140 -0.00172 1.89287 A11 1.91219 -0.00005 -0.00089 -0.00155 -0.00232 1.90987 A12 1.84656 0.00004 0.00083 0.00100 0.00177 1.84833 A13 1.98721 0.00004 -0.00113 -0.00003 -0.00140 1.98581 A14 1.90233 -0.00004 -0.00016 -0.00088 -0.00100 1.90133 A15 1.91493 -0.00005 -0.00083 -0.00141 -0.00214 1.91279 A16 1.89353 0.00000 -0.00003 -0.00012 -0.00007 1.89346 A17 1.91065 0.00000 -0.00034 0.00021 -0.00007 1.91058 A18 1.85005 0.00005 0.00279 0.00244 0.00519 1.85524 A19 1.92531 0.00002 0.00111 0.00064 0.00168 1.92699 A20 1.91902 -0.00003 -0.00208 -0.00166 -0.00372 1.91530 A21 1.91728 -0.00004 0.00159 0.00033 0.00193 1.91921 A22 1.94222 0.00003 -0.00172 -0.00012 -0.00179 1.94042 A23 1.90607 0.00000 0.00075 0.00060 0.00134 1.90741 A24 1.85258 0.00002 0.00038 0.00020 0.00057 1.85315 A25 2.08855 -0.00006 0.00137 0.00190 0.00315 2.09171 A26 2.04228 0.00003 -0.00080 -0.00095 -0.00170 2.04058 A27 2.15229 0.00002 -0.00050 -0.00096 -0.00141 2.15088 A28 2.10324 -0.00004 0.00258 0.00357 0.00596 2.10920 A29 2.03264 -0.00001 -0.00164 -0.00232 -0.00388 2.02876 A30 2.14715 0.00006 -0.00100 -0.00126 -0.00218 2.14497 D1 -0.46645 0.00005 0.01779 0.03347 0.05127 -0.41519 D2 1.66352 0.00000 0.01759 0.03311 0.05068 1.71420 D3 -2.61779 0.00006 0.01840 0.03410 0.05254 -2.56525 D4 1.63661 0.00004 0.01884 0.03438 0.05318 1.68979 D5 -2.51660 -0.00001 0.01864 0.03402 0.05259 -2.46401 D6 -0.51473 0.00005 0.01945 0.03501 0.05445 -0.46027 D7 -2.63335 0.00003 0.01951 0.03322 0.05274 -2.58060 D8 -0.50337 -0.00002 0.01931 0.03286 0.05216 -0.45122 D9 1.49850 0.00004 0.02012 0.03385 0.05402 1.55252 D10 0.65993 -0.00008 -0.01090 -0.01895 -0.02993 0.63000 D11 -2.49996 -0.00004 -0.01509 -0.01965 -0.03479 -2.53475 D12 -1.45442 -0.00005 -0.01266 -0.02001 -0.03268 -1.48710 D13 1.66887 -0.00002 -0.01685 -0.02072 -0.03754 1.63133 D14 2.81456 -0.00009 -0.01192 -0.01899 -0.03098 2.78358 D15 -0.34533 -0.00006 -0.01611 -0.01969 -0.03585 -0.38118 D16 -0.26576 -0.00004 -0.01317 -0.02710 -0.04027 -0.30603 D17 1.85073 -0.00004 -0.01408 -0.02791 -0.04202 1.80871 D18 -2.41379 -0.00003 -0.01128 -0.02627 -0.03755 -2.45135 D19 -2.39761 -0.00003 -0.01306 -0.02743 -0.04045 -2.43806 D20 -0.28112 -0.00003 -0.01397 -0.02824 -0.04221 -0.32332 D21 1.73755 -0.00002 -0.01117 -0.02661 -0.03774 1.69981 D22 1.87689 -0.00002 -0.01333 -0.02702 -0.04038 1.83651 D23 -2.28981 -0.00003 -0.01424 -0.02783 -0.04213 -2.33194 D24 -0.27115 -0.00002 -0.01145 -0.02619 -0.03766 -0.30881 D25 0.85427 -0.00001 0.00256 0.00612 0.00862 0.86289 D26 3.00275 0.00002 -0.00028 0.00528 0.00497 3.00772 D27 -1.24782 0.00000 -0.00010 0.00475 0.00462 -1.24320 D28 -1.26711 0.00002 0.00353 0.00736 0.01087 -1.25624 D29 0.88137 0.00005 0.00069 0.00652 0.00723 0.88860 D30 2.91398 0.00003 0.00087 0.00599 0.00688 2.92086 D31 3.00463 -0.00004 0.00041 0.00442 0.00478 3.00941 D32 -1.13007 -0.00002 -0.00242 0.00358 0.00113 -1.12894 D33 0.90254 -0.00004 -0.00225 0.00305 0.00078 0.90332 D34 -0.73510 0.00006 0.00410 0.01017 0.01430 -0.72080 D35 2.39557 0.00004 0.00979 0.00869 0.01849 2.41406 D36 -2.86999 0.00006 0.00716 0.01192 0.01908 -2.85091 D37 0.26068 0.00004 0.01285 0.01043 0.02328 0.28396 D38 1.37371 0.00003 0.00724 0.01137 0.01862 1.39232 D39 -1.77881 0.00001 0.01294 0.00989 0.02281 -1.75600 D40 -0.03341 0.00002 -0.00022 -0.00305 -0.00329 -0.03670 D41 3.12772 -0.00002 0.00425 -0.00229 0.00192 3.12964 D42 3.11982 0.00004 -0.00629 -0.00147 -0.00776 3.11207 D43 -0.00223 0.00000 -0.00182 -0.00072 -0.00255 -0.00478 Item Value Threshold Converged? Maximum Force 0.000256 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.093857 0.001800 NO RMS Displacement 0.023322 0.001200 NO Predicted change in Energy=-2.022672D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.438326 0.101962 0.258648 2 6 0 0.763400 -1.243546 -0.078133 3 6 0 -0.765786 -1.186513 -0.256658 4 6 0 -1.412795 0.077285 0.335929 5 6 0 -0.683247 1.303321 -0.124931 6 6 0 0.652404 1.301427 -0.179881 7 1 0 1.582921 0.171862 1.358224 8 1 0 1.210116 -1.642163 -1.008890 9 1 0 -1.003369 -1.228799 -1.337883 10 1 0 -2.481157 0.117898 0.052632 11 1 0 -1.288563 2.157976 -0.406710 12 1 0 1.229956 2.157081 -0.515921 13 1 0 -1.388396 0.031216 1.444660 14 1 0 -1.225422 -2.082756 0.197024 15 1 0 1.014377 -1.972964 0.715194 16 1 0 2.453012 0.121361 -0.181702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542510 0.000000 3 C 2.604576 1.540628 0.000000 4 C 2.852275 2.579122 1.538495 0.000000 5 C 2.468090 2.929421 2.494682 1.499266 0.000000 6 C 1.499566 2.549424 2.864788 2.455532 1.336782 7 H 1.111244 2.176722 3.157445 3.166757 2.935212 8 H 2.168110 1.106688 2.162790 3.412434 3.611382 9 H 3.206510 2.169944 1.107827 2.162205 2.825838 10 H 3.924926 3.521049 2.177073 1.106031 2.160842 11 H 3.479342 3.986085 3.388424 2.212741 1.084547 12 H 2.206102 3.460288 3.902540 3.469198 2.131226 13 H 3.066266 2.928164 2.182886 1.109956 2.139884 14 H 3.445626 2.176097 1.104691 2.172597 3.444288 15 H 2.166445 1.106530 2.175312 3.199770 3.784413 16 H 1.106288 2.174508 3.475171 3.900558 3.352070 6 7 8 9 10 6 C 0.000000 7 H 2.123099 0.000000 8 H 3.108540 3.005478 0.000000 9 H 3.237992 3.989955 2.275659 0.000000 10 H 3.357680 4.268983 4.224943 2.435360 0.000000 11 H 2.133655 3.912169 4.587709 3.524012 2.407321 12 H 1.085647 2.752834 3.831144 4.138543 4.272456 13 H 2.901282 2.975900 3.946184 3.078705 1.771831 14 H 3.888571 3.783977 2.753216 1.770448 2.537833 15 H 3.413770 2.310197 1.766411 2.973248 4.126675 16 H 2.152847 1.769457 2.310637 3.886676 4.939732 11 12 13 14 15 11 H 0.000000 12 H 2.520886 0.000000 13 H 2.821462 3.901147 0.000000 14 H 4.283957 4.951099 2.460088 0.000000 15 H 4.860748 4.315019 3.212814 2.301576 0.000000 16 H 4.265890 2.398276 4.172481 4.304932 2.694492 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 1.380564 0.413571 0.255301 2 6 0 1.014054 -1.047235 -0.077948 3 6 0 -0.491122 -1.324507 -0.254299 4 6 0 -1.396869 -0.230388 0.336880 5 6 0 -0.951896 1.123964 -0.127368 6 6 0 0.352141 1.412465 -0.184306 7 1 0 1.507649 0.515614 1.354527 8 1 0 1.535792 -1.341169 -1.008620 9 1 0 -0.714955 -1.419779 -1.335087 10 1 0 -2.448789 -0.423697 0.055100 11 1 0 -1.728886 1.825916 -0.409847 12 1 0 0.729434 2.372514 -0.522812 13 1 0 -1.361873 -0.267658 1.445658 14 1 0 -0.744372 -2.298277 0.201749 15 1 0 1.418484 -1.702903 0.716372 16 1 0 2.366285 0.652222 -0.186597 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6298480 4.5759889 2.5683026 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 146.4118651992 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: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\Exercise 1\Product2 Min PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000317 0.000146 -0.003737 Ang= 0.43 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) = -0.188488153765E-02 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 0.9999 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 -0.000336184 -0.000448846 -0.000418154 2 6 -0.000678231 0.000245621 0.000398206 3 6 0.001078499 0.000731541 0.000271106 4 6 -0.000601147 -0.000774312 -0.000145187 5 6 -0.000402259 0.000463084 0.000072819 6 6 0.000617501 0.000322746 0.000070702 7 1 0.000111497 -0.000032204 0.000230535 8 1 0.000107248 -0.000237765 -0.000131750 9 1 -0.000077612 -0.000070161 0.000017928 10 1 -0.000061408 0.000032420 0.000175074 11 1 0.000021670 -0.000024568 -0.000155595 12 1 0.000003658 0.000011122 -0.000041813 13 1 0.000097970 -0.000044408 -0.000046213 14 1 -0.000170299 -0.000305053 -0.000151158 15 1 -0.000032820 0.000148004 -0.000067419 16 1 0.000321916 -0.000017222 -0.000079082 ------------------------------------------------------------------- Cartesian Forces: Max 0.001078499 RMS 0.000332802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000693064 RMS 0.000155343 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.21D-05 DEPred=-2.02D-05 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-01 DXNew= 5.0454D-01 6.6563D-01 Trust test= 1.59D+00 RLast= 2.22D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00016 0.00668 0.01288 0.01512 0.01888 Eigenvalues --- 0.02770 0.02929 0.03574 0.04687 0.04884 Eigenvalues --- 0.05404 0.05831 0.05952 0.08040 0.08511 Eigenvalues --- 0.08768 0.09152 0.09666 0.10101 0.11831 Eigenvalues --- 0.12566 0.15988 0.16018 0.19954 0.20599 Eigenvalues --- 0.21927 0.26792 0.27919 0.28633 0.30686 Eigenvalues --- 0.31234 0.31353 0.31635 0.32055 0.32266 Eigenvalues --- 0.32418 0.33097 0.35357 0.35561 0.40413 Eigenvalues --- 0.45764 0.83188 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-4.18091360D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.08599 2.63202 -2.55851 -0.15950 Iteration 1 RMS(Cart)= 0.04467526 RMS(Int)= 0.00111674 Iteration 2 RMS(Cart)= 0.00133167 RMS(Int)= 0.00038927 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00038927 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91492 -0.00023 0.00176 -0.00044 0.00092 2.91585 R2 2.83377 0.00025 -0.00253 0.00038 -0.00222 2.83155 R3 2.09995 0.00024 -0.00116 -0.00031 -0.00147 2.09847 R4 2.09058 0.00033 -0.00098 0.00066 -0.00031 2.09027 R5 2.91137 -0.00058 0.00387 -0.00157 0.00206 2.91343 R6 2.09134 0.00024 -0.00105 -0.00063 -0.00168 2.08965 R7 2.09104 -0.00015 0.00120 0.00007 0.00127 2.09231 R8 2.90733 -0.00018 0.00080 -0.00110 -0.00007 2.90726 R9 2.09349 0.00000 0.00018 -0.00052 -0.00034 2.09315 R10 2.08756 0.00026 -0.00117 -0.00064 -0.00181 2.08575 R11 2.83320 0.00058 -0.00420 -0.00008 -0.00398 2.82923 R12 2.09010 0.00002 0.00061 0.00139 0.00200 2.09209 R13 2.09751 -0.00004 -0.00012 -0.00055 -0.00067 2.09684 R14 2.52615 0.00069 -0.00313 0.00049 -0.00243 2.52373 R15 2.04950 0.00001 0.00048 0.00113 0.00161 2.05110 R16 2.05158 0.00002 0.00076 0.00151 0.00227 2.05384 A1 1.98728 0.00000 0.00527 0.00768 0.01134 1.99862 A2 1.90482 -0.00007 0.00095 -0.00138 -0.00017 1.90464 A3 1.90679 0.00003 -0.00186 -0.00251 -0.00369 1.90310 A4 1.88310 0.00005 -0.00168 -0.00232 -0.00350 1.87959 A5 1.92866 0.00001 -0.00425 -0.00225 -0.00602 1.92265 A6 1.84774 -0.00004 0.00140 0.00028 0.00145 1.84919 A7 2.01231 0.00020 0.00175 0.00316 0.00301 2.01532 A8 1.89779 -0.00006 -0.00052 0.00015 0.00018 1.89796 A9 1.89571 -0.00004 -0.00018 -0.00042 0.00002 1.89573 A10 1.89287 -0.00005 -0.00080 -0.00193 -0.00213 1.89074 A11 1.90987 -0.00007 -0.00171 -0.00233 -0.00351 1.90636 A12 1.84833 0.00000 0.00149 0.00126 0.00247 1.85080 A13 1.98581 0.00027 -0.00213 -0.00071 -0.00398 1.98183 A14 1.90133 -0.00003 -0.00030 -0.00107 -0.00116 1.90017 A15 1.91279 -0.00008 -0.00155 -0.00202 -0.00313 1.90965 A16 1.89346 -0.00003 -0.00011 -0.00002 0.00022 1.89368 A17 1.91058 -0.00008 -0.00062 0.00057 0.00024 1.91082 A18 1.85524 -0.00006 0.00529 0.00357 0.00870 1.86394 A19 1.92699 -0.00014 0.00219 0.00052 0.00237 1.92936 A20 1.91530 0.00018 -0.00398 -0.00213 -0.00599 1.90931 A21 1.91921 -0.00009 0.00303 0.00063 0.00370 1.92291 A22 1.94042 0.00004 -0.00324 -0.00019 -0.00323 1.93720 A23 1.90741 0.00005 0.00140 0.00086 0.00221 1.90963 A24 1.85315 -0.00004 0.00064 0.00033 0.00095 1.85410 A25 2.09171 -0.00011 0.00278 0.00331 0.00558 2.09729 A26 2.04058 0.00009 -0.00160 -0.00162 -0.00301 2.03757 A27 2.15088 0.00001 -0.00106 -0.00170 -0.00255 2.14833 A28 2.10920 -0.00015 0.00518 0.00630 0.01064 2.11984 A29 2.02876 0.00008 -0.00329 -0.00397 -0.00688 2.02188 A30 2.14497 0.00006 -0.00202 -0.00237 -0.00399 2.14098 D1 -0.41519 0.00000 0.03608 0.06281 0.09888 -0.31631 D2 1.71420 0.00003 0.03585 0.06260 0.09833 1.81253 D3 -2.56525 -0.00001 0.03723 0.06395 0.10134 -2.46391 D4 1.68979 0.00002 0.03809 0.06395 0.10185 1.79163 D5 -2.46401 0.00005 0.03785 0.06375 0.10130 -2.36271 D6 -0.46027 0.00000 0.03924 0.06509 0.10431 -0.35597 D7 -2.58060 -0.00004 0.03926 0.06215 0.10146 -2.47915 D8 -0.45122 -0.00001 0.03902 0.06194 0.10091 -0.35031 D9 1.55252 -0.00006 0.04041 0.06329 0.10392 1.65644 D10 0.63000 -0.00013 -0.02204 -0.03534 -0.05774 0.57227 D11 -2.53475 -0.00003 -0.02991 -0.03690 -0.06704 -2.60179 D12 -1.48710 -0.00008 -0.02545 -0.03689 -0.06236 -1.54946 D13 1.63133 0.00001 -0.03332 -0.03846 -0.07166 1.55967 D14 2.78358 -0.00007 -0.02386 -0.03472 -0.05894 2.72464 D15 -0.38118 0.00002 -0.03174 -0.03628 -0.06824 -0.44942 D16 -0.30603 -0.00011 -0.02670 -0.05161 -0.07830 -0.38433 D17 1.80871 0.00000 -0.02849 -0.05288 -0.08148 1.72722 D18 -2.45135 -0.00013 -0.02318 -0.05032 -0.07346 -2.52480 D19 -2.43806 -0.00014 -0.02662 -0.05251 -0.07897 -2.51703 D20 -0.32332 -0.00002 -0.02840 -0.05378 -0.08216 -0.40548 D21 1.69981 -0.00016 -0.02309 -0.05122 -0.07413 1.62568 D22 1.83651 -0.00008 -0.02703 -0.05171 -0.07887 1.75763 D23 -2.33194 0.00004 -0.02881 -0.05298 -0.08206 -2.41400 D24 -0.30881 -0.00010 -0.02350 -0.05043 -0.07403 -0.38284 D25 0.86289 0.00000 0.00498 0.01248 0.01720 0.88009 D26 3.00772 0.00009 -0.00032 0.01115 0.01070 3.01842 D27 -1.24320 0.00009 -0.00009 0.01068 0.01049 -1.23271 D28 -1.25624 -0.00011 0.00686 0.01433 0.02114 -1.23510 D29 0.88860 -0.00003 0.00156 0.01300 0.01463 0.90322 D30 2.92086 -0.00003 0.00179 0.01252 0.01442 2.93528 D31 3.00941 0.00002 0.00096 0.00978 0.01051 3.01993 D32 -1.12894 0.00011 -0.00434 0.00845 0.00401 -1.12493 D33 0.90332 0.00011 -0.00411 0.00797 0.00380 0.90712 D34 -0.72080 0.00017 0.00871 0.01826 0.02709 -0.69371 D35 2.41406 0.00007 0.01914 0.01565 0.03483 2.44889 D36 -2.85091 0.00001 0.01446 0.02074 0.03525 -2.81565 D37 0.28396 -0.00009 0.02489 0.01812 0.04299 0.32695 D38 1.39232 0.00000 0.01472 0.01992 0.03464 1.42696 D39 -1.75600 -0.00010 0.02515 0.01731 0.04237 -1.71362 D40 -0.03670 0.00002 -0.00072 -0.00565 -0.00642 -0.04312 D41 3.12964 -0.00008 0.00770 -0.00397 0.00354 3.13318 D42 3.11207 0.00013 -0.01184 -0.00286 -0.01467 3.09739 D43 -0.00478 0.00003 -0.00342 -0.00118 -0.00471 -0.00949 Item Value Threshold Converged? Maximum Force 0.000693 0.000450 NO RMS Force 0.000155 0.000300 YES Maximum Displacement 0.175797 0.001800 NO RMS Displacement 0.044575 0.001200 NO Predicted change in Energy=-3.043182D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.448631 0.102802 0.229432 2 6 0 0.760135 -1.249852 -0.048325 3 6 0 -0.763911 -1.184518 -0.271742 4 6 0 -1.419868 0.071098 0.328260 5 6 0 -0.687832 1.303630 -0.103574 6 6 0 0.645937 1.302851 -0.171491 7 1 0 1.661092 0.186591 1.316156 8 1 0 1.223358 -1.707470 -0.942079 9 1 0 -0.967467 -1.201270 -1.360395 10 1 0 -2.482714 0.113012 0.021265 11 1 0 -1.293172 2.170472 -0.349004 12 1 0 1.217815 2.171619 -0.486825 13 1 0 -1.419196 0.010888 1.436226 14 1 0 -1.236261 -2.086205 0.154958 15 1 0 0.976155 -1.935868 0.793467 16 1 0 2.433074 0.116868 -0.274730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542999 0.000000 3 C 2.608392 1.541720 0.000000 4 C 2.870376 2.576652 1.538458 0.000000 5 C 2.473329 2.935972 2.494985 1.497162 0.000000 6 C 1.498390 2.558222 2.860896 2.456526 1.335498 7 H 1.110464 2.176442 3.206556 3.237529 2.963251 8 H 2.168010 1.105796 2.161496 3.429826 3.663667 9 H 3.172646 2.169907 1.107647 2.162208 2.816437 10 H 3.936866 3.518282 2.173413 1.107088 2.157488 11 H 3.482432 4.000637 3.397359 2.209550 1.085397 12 H 2.201432 3.479686 3.903480 3.468995 2.128797 13 H 3.112753 2.922814 2.185303 1.109601 2.139406 14 H 3.464960 2.174031 1.103733 2.172027 3.443631 15 H 2.167382 1.107202 2.174172 3.159945 3.750718 16 H 1.106121 2.172074 3.451714 3.900109 3.343315 6 7 8 9 10 6 C 0.000000 7 H 2.118884 0.000000 8 H 3.160578 2.979715 0.000000 9 H 3.207365 3.999926 2.287124 0.000000 10 H 3.352809 4.342037 4.239947 2.435630 0.000000 11 H 2.131765 3.928896 4.660804 3.535201 2.405255 12 H 1.086847 2.718009 3.905716 4.112781 4.264965 13 H 2.918680 3.087631 3.948693 3.081311 1.773025 14 H 3.890365 3.861171 2.719679 1.775290 2.531418 15 H 3.395510 2.290671 1.767879 2.992728 4.093651 16 H 2.147341 1.769671 2.288444 3.805238 4.924693 11 12 13 14 15 11 H 0.000000 12 H 2.514766 0.000000 13 H 2.804770 3.914167 0.000000 14 H 4.286785 4.956152 2.464329 0.000000 15 H 4.828780 4.309175 3.152888 2.307614 0.000000 16 H 4.255316 2.396631 4.216466 4.301417 2.734480 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 1.387977 0.427490 0.226603 2 6 0 1.020206 -1.046235 -0.044921 3 6 0 -0.479594 -1.324991 -0.268067 4 6 0 -1.400564 -0.245632 0.326618 5 6 0 -0.962998 1.117667 -0.110927 6 6 0 0.337084 1.415427 -0.179326 7 1 0 1.575576 0.561518 1.312869 8 1 0 1.574745 -1.392359 -0.936812 9 1 0 -0.673532 -1.391700 -1.356562 10 1 0 -2.445588 -0.444250 0.019828 11 1 0 -1.747001 1.825768 -0.359965 12 1 0 0.699987 2.388841 -0.498706 13 1 0 -1.387123 -0.299296 1.434839 14 1 0 -0.738195 -2.307700 0.162786 15 1 0 1.383895 -1.662714 0.799817 16 1 0 2.344564 0.659539 -0.277975 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6327636 4.5681991 2.5559741 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 146.3573092536 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: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\Exercise 1\Product2 Min PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000534 0.000420 -0.003704 Ang= 0.43 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) = -0.193453683792E-02 A.U. after 11 cycles NFock= 10 Conv=0.78D-08 -V/T= 0.9999 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 -0.000483965 -0.001165546 -0.001004656 2 6 -0.001745231 0.000410040 0.000934749 3 6 0.002719871 0.001808555 0.000778513 4 6 -0.001876152 -0.001989418 -0.000553431 5 6 -0.001171607 0.001429578 0.000316563 6 6 0.001714960 0.001195343 0.000113836 7 1 0.000314504 -0.000128089 0.000617144 8 1 0.000324981 -0.000577070 -0.000255952 9 1 -0.000297901 -0.000330677 0.000094033 10 1 -0.000043781 0.000148351 0.000569518 11 1 0.000108928 -0.000181694 -0.000469215 12 1 -0.000122702 -0.000120013 -0.000174137 13 1 0.000253254 -0.000142216 -0.000052294 14 1 -0.000496767 -0.000713624 -0.000488882 15 1 0.000006247 0.000341979 -0.000347414 16 1 0.000795361 0.000014501 -0.000078373 ------------------------------------------------------------------- Cartesian Forces: Max 0.002719871 RMS 0.000883731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001963062 RMS 0.000405766 Search for a local minimum. Step number 6 out of a maximum of 99 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 DE= -4.97D-05 DEPred=-3.04D-05 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 4.28D-01 DXNew= 8.4853D-01 1.2837D+00 Trust test= 1.63D+00 RLast= 4.28D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- -1.39422 0.00001 0.00703 0.01288 0.01707 Eigenvalues --- 0.01910 0.02767 0.02933 0.03587 0.04697 Eigenvalues --- 0.04905 0.05500 0.05820 0.07263 0.08345 Eigenvalues --- 0.08608 0.08945 0.09522 0.09811 0.10619 Eigenvalues --- 0.11876 0.12832 0.15997 0.16093 0.20252 Eigenvalues --- 0.20758 0.22121 0.26917 0.27899 0.28750 Eigenvalues --- 0.30803 0.31237 0.31353 0.31658 0.32060 Eigenvalues --- 0.32289 0.32463 0.33355 0.35434 0.35898 Eigenvalues --- 0.41681 0.52462 Eigenvalue 2 is 6.42D-06 Eigenvector: D9 D6 D3 D7 D4 1 0.24459 0.24429 0.23812 0.23804 0.23773 D8 D5 D1 D2 D23 1 0.23599 0.23569 0.23156 0.22952 -0.19078 Use linear search instead of GDIIS. RFO step: Lambda=-1.39423383D+00 EMin=-1.39422368D+00 I= 1 Eig= -1.39D+00 Dot1= 2.26D-03 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.26D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 6.36D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.06945600 RMS(Int)= 0.00938479 Iteration 2 RMS(Cart)= 0.01287561 RMS(Int)= 0.00075431 Iteration 3 RMS(Cart)= 0.00007122 RMS(Int)= 0.00075226 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00075226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91585 -0.00026 0.00000 -0.00478 -0.00518 2.91067 R2 2.83155 0.00096 0.00000 0.17639 0.17602 3.00757 R3 2.09847 0.00065 0.00000 0.10614 0.10614 2.20461 R4 2.09027 0.00074 0.00000 0.10078 0.10078 2.19105 R5 2.91343 -0.00116 0.00000 -0.15334 -0.15323 2.76020 R6 2.08965 0.00058 0.00000 0.08856 0.08856 2.17822 R7 2.09231 -0.00047 0.00000 -0.08160 -0.08160 2.01071 R8 2.90726 -0.00027 0.00000 -0.02635 -0.02576 2.88150 R9 2.09315 -0.00003 0.00000 -0.00636 -0.00636 2.08679 R10 2.08575 0.00061 0.00000 0.09052 0.09052 2.17627 R11 2.82923 0.00163 0.00000 0.25925 0.25949 3.08871 R12 2.09209 -0.00011 0.00000 -0.04089 -0.04089 2.05120 R13 2.09684 -0.00004 0.00000 0.00150 0.00150 2.09834 R14 2.52373 0.00196 0.00000 0.26806 0.26790 2.79163 R15 2.05110 -0.00010 0.00000 -0.03418 -0.03418 2.01692 R16 2.05384 -0.00011 0.00000 -0.04149 -0.04149 2.01235 A1 1.99862 -0.00009 0.00000 -0.02597 -0.02584 1.97278 A2 1.90464 -0.00017 0.00000 -0.03019 -0.03009 1.87456 A3 1.90310 0.00017 0.00000 0.03996 0.04033 1.94344 A4 1.87959 0.00020 0.00000 0.03747 0.03702 1.91661 A5 1.92265 0.00004 0.00000 0.01025 0.01023 1.93288 A6 1.84919 -0.00015 0.00000 -0.03347 -0.03324 1.81595 A7 2.01532 0.00051 0.00000 0.07355 0.07394 2.08926 A8 1.89796 -0.00019 0.00000 -0.03168 -0.03233 1.86563 A9 1.89573 -0.00010 0.00000 -0.01640 -0.01720 1.87852 A10 1.89074 -0.00007 0.00000 -0.00454 -0.00440 1.88634 A11 1.90636 -0.00015 0.00000 -0.01211 -0.01245 1.89390 A12 1.85080 -0.00004 0.00000 -0.01595 -0.01650 1.83430 A13 1.98183 0.00070 0.00000 0.11061 0.11089 2.09271 A14 1.90017 -0.00006 0.00000 -0.00062 -0.00295 1.89722 A15 1.90965 -0.00015 0.00000 -0.01337 -0.01336 1.89629 A16 1.89368 -0.00007 0.00000 -0.00999 -0.01329 1.88038 A17 1.91082 -0.00024 0.00000 -0.03946 -0.04072 1.87010 A18 1.86394 -0.00023 0.00000 -0.05696 -0.05781 1.80613 A19 1.92936 -0.00038 0.00000 -0.06689 -0.06621 1.86315 A20 1.90931 0.00053 0.00000 0.09949 0.09962 2.00893 A21 1.92291 -0.00023 0.00000 -0.03778 -0.03802 1.88489 A22 1.93720 0.00009 0.00000 0.01172 0.01243 1.94963 A23 1.90963 0.00015 0.00000 0.02376 0.02088 1.93051 A24 1.85410 -0.00014 0.00000 -0.02882 -0.02791 1.82619 A25 2.09729 -0.00023 0.00000 -0.01841 -0.01817 2.07912 A26 2.03757 0.00021 0.00000 0.02473 0.02398 2.06154 A27 2.14833 0.00002 0.00000 -0.00627 -0.00691 2.14141 A28 2.11984 -0.00036 0.00000 -0.04791 -0.04826 2.07158 A29 2.02188 0.00025 0.00000 0.04346 0.04316 2.06505 A30 2.14098 0.00011 0.00000 0.00580 0.00550 2.14648 D1 -0.31631 -0.00001 0.00000 0.00445 0.00456 -0.31175 D2 1.81253 0.00010 0.00000 0.02530 0.02488 1.83741 D3 -2.46391 -0.00010 0.00000 -0.01904 -0.01895 -2.48286 D4 1.79163 0.00005 0.00000 0.01299 0.01340 1.80503 D5 -2.36271 0.00017 0.00000 0.03383 0.03373 -2.32899 D6 -0.35597 -0.00003 0.00000 -0.01051 -0.01011 -0.36607 D7 -2.47915 -0.00013 0.00000 -0.02150 -0.02146 -2.50061 D8 -0.35031 -0.00001 0.00000 -0.00065 -0.00113 -0.35144 D9 1.65644 -0.00021 0.00000 -0.04500 -0.04497 1.61147 D10 0.57227 -0.00030 0.00000 -0.04666 -0.04723 0.52503 D11 -2.60179 -0.00003 0.00000 -0.00091 -0.00140 -2.60319 D12 -1.54946 -0.00016 0.00000 -0.01844 -0.01834 -1.56780 D13 1.55967 0.00010 0.00000 0.02731 0.02749 1.58716 D14 2.72464 -0.00011 0.00000 -0.00486 -0.00507 2.71957 D15 -0.44942 0.00015 0.00000 0.04089 0.04076 -0.40865 D16 -0.38433 -0.00028 0.00000 -0.04523 -0.04523 -0.42956 D17 1.72722 0.00005 0.00000 0.01463 0.01535 1.74258 D18 -2.52480 -0.00034 0.00000 -0.06136 -0.06162 -2.58642 D19 -2.51703 -0.00033 0.00000 -0.05122 -0.05159 -2.56862 D20 -0.40548 0.00000 0.00000 0.00864 0.00900 -0.39648 D21 1.62568 -0.00039 0.00000 -0.06735 -0.06798 1.55770 D22 1.75763 -0.00017 0.00000 -0.02347 -0.02348 1.73416 D23 -2.41400 0.00016 0.00000 0.03639 0.03711 -2.37689 D24 -0.38284 -0.00023 0.00000 -0.03960 -0.03987 -0.42271 D25 0.88009 -0.00001 0.00000 -0.00471 -0.00294 0.87715 D26 3.01842 0.00020 0.00000 0.03262 0.03302 3.05144 D27 -1.23271 0.00020 0.00000 0.03419 0.03352 -1.19919 D28 -1.23510 -0.00035 0.00000 -0.06925 -0.06789 -1.30300 D29 0.90322 -0.00013 0.00000 -0.03192 -0.03193 0.87129 D30 2.93528 -0.00013 0.00000 -0.03035 -0.03143 2.90385 D31 3.01993 0.00010 0.00000 0.02590 0.02666 3.04659 D32 -1.12493 0.00032 0.00000 0.06323 0.06263 -1.06231 D33 0.90712 0.00032 0.00000 0.06481 0.06313 0.97025 D34 -0.69371 0.00042 0.00000 0.06494 0.06457 -0.62915 D35 2.44889 0.00015 0.00000 0.01510 0.01437 2.46326 D36 -2.81565 -0.00005 0.00000 -0.02344 -0.02364 -2.83929 D37 0.32695 -0.00032 0.00000 -0.07328 -0.07383 0.25312 D38 1.42696 -0.00001 0.00000 -0.00959 -0.00969 1.41727 D39 -1.71362 -0.00029 0.00000 -0.05942 -0.05988 -1.77351 D40 -0.04312 0.00006 0.00000 0.00789 0.00716 -0.03596 D41 3.13318 -0.00022 0.00000 -0.04163 -0.04158 3.09160 D42 3.09739 0.00035 0.00000 0.06103 0.05979 -3.12600 D43 -0.00949 0.00007 0.00000 0.01151 0.01105 0.00156 Item Value Threshold Converged? Maximum Force 0.001963 0.000450 NO RMS Force 0.000406 0.000300 NO Maximum Displacement 0.232669 0.001800 NO RMS Displacement 0.078717 0.001200 NO Predicted change in Energy=-2.530893D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.514561 0.077979 0.227338 2 6 0 0.719887 -1.214825 -0.036383 3 6 0 -0.724886 -1.147509 -0.240215 4 6 0 -1.520404 0.018692 0.336174 5 6 0 -0.752243 1.386055 -0.124003 6 6 0 0.723275 1.392518 -0.195560 7 1 0 1.756928 0.112057 1.368004 8 1 0 1.189149 -1.713143 -0.963800 9 1 0 -0.932110 -1.193148 -1.323919 10 1 0 -2.571275 0.037953 0.065073 11 1 0 -1.346750 2.226694 -0.405135 12 1 0 1.283809 2.234038 -0.529687 13 1 0 -1.517799 -0.077711 1.442372 14 1 0 -1.199455 -2.115452 0.164915 15 1 0 0.916894 -1.883824 0.767215 16 1 0 2.556197 0.044275 -0.280788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540259 0.000000 3 C 2.595294 1.460633 0.000000 4 C 3.037494 2.584427 1.524827 0.000000 5 C 2.640626 2.989886 2.536375 1.634476 0.000000 6 C 1.591537 2.612200 2.924193 2.684070 1.477267 7 H 1.166629 2.192800 3.214386 3.437192 3.185137 8 H 2.175504 1.152662 2.122981 3.468553 3.752238 9 H 3.163600 2.094591 1.104283 2.137886 2.850341 10 H 4.089252 3.522994 2.215326 1.085448 2.272004 11 H 3.633744 4.031255 3.434990 2.335586 1.067308 12 H 2.296720 3.529308 3.943794 3.677102 2.242580 13 H 3.270437 2.913243 2.145758 1.110394 2.276448 14 H 3.490117 2.129677 1.151634 2.164927 3.541754 15 H 2.120694 1.064021 2.062163 3.121823 3.777882 16 H 1.159454 2.239889 3.491061 4.123102 3.573617 6 7 8 9 10 6 C 0.000000 7 H 2.269967 0.000000 8 H 3.233011 3.015135 0.000000 9 H 3.270958 4.022554 2.213553 0.000000 10 H 3.571671 4.520670 4.273839 2.476241 0.000000 11 H 2.241601 4.153135 4.718601 3.565306 2.551694 12 H 1.064892 2.885807 3.972109 4.157729 4.476405 13 H 3.141148 3.281063 3.973898 3.039671 1.737856 14 H 4.016552 3.892226 2.672317 1.771650 2.555193 15 H 3.420356 2.247252 1.760587 2.875533 4.043952 16 H 2.276978 1.833560 2.328915 3.845468 5.139127 11 12 13 14 15 11 H 0.000000 12 H 2.633516 0.000000 13 H 2.958517 4.133063 0.000000 14 H 4.381881 5.056396 2.426031 0.000000 15 H 4.836821 4.332824 3.105738 2.212544 0.000000 16 H 4.473412 2.544796 4.425111 4.355226 2.739195 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 1.515377 0.001612 0.242395 2 6 0 0.677789 -1.255260 -0.059462 3 6 0 -0.761208 -1.131069 -0.276976 4 6 0 -1.520802 0.049815 0.317689 5 6 0 -0.698765 1.398539 -0.102681 6 6 0 0.776752 1.353187 -0.158441 7 1 0 1.745775 0.001038 1.386046 8 1 0 1.139384 -1.749103 -0.993099 9 1 0 -0.957555 -1.144610 -1.363578 10 1 0 -2.567137 0.113254 0.035991 11 1 0 -1.259410 2.266308 -0.370638 12 1 0 1.370962 2.181211 -0.467124 13 1 0 -1.534293 -0.071658 1.421337 14 1 0 -1.274871 -2.090124 0.100683 15 1 0 0.841426 -1.948989 0.730541 16 1 0 2.560859 -0.058268 -0.255314 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4563839 4.2551975 2.4073094 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 144.0652935339 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: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\Exercise 1\Product2 Min PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991390 -0.012377 0.004396 0.130283 Ang= -15.05 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) = 0.491882060855E-01 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 1.0024 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 -0.006988926 0.042659720 0.001626205 2 6 0.055680916 0.007386048 -0.018400341 3 6 -0.062082600 -0.015691376 -0.010163769 4 6 0.048792817 0.055834944 -0.005168910 5 6 0.103203452 -0.053750120 0.012711162 6 6 -0.109536055 -0.055522766 0.024644125 7 1 -0.008040602 0.005437111 -0.028162252 8 1 -0.005491783 0.006862824 0.013102196 9 1 -0.003370987 0.000959729 -0.006220105 10 1 -0.001270774 0.001525433 -0.007461673 11 1 0.001206593 -0.002760157 0.001823623 12 1 -0.001066118 -0.000439180 0.001153238 13 1 0.002626073 0.008033508 -0.002281074 14 1 0.005354733 0.012855663 -0.005586077 15 1 0.009023104 -0.016228117 0.018905203 16 1 -0.028039842 0.002836735 0.009478449 ------------------------------------------------------------------- Cartesian Forces: Max 0.109536055 RMS 0.031501799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.132642076 RMS 0.019879379 Search for a local minimum. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 7 6 ITU= 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.98190. Iteration 1 RMS(Cart)= 0.06767302 RMS(Int)= 0.00879405 Iteration 2 RMS(Cart)= 0.01300454 RMS(Int)= 0.00004411 Iteration 3 RMS(Cart)= 0.00005068 RMS(Int)= 0.00001334 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001334 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91067 -0.01156 0.00508 0.00000 0.00509 2.91576 R2 3.00757 -0.05924 -0.17284 0.00000 -0.17283 2.83474 R3 2.20461 -0.02905 -0.10421 0.00000 -0.10421 2.10039 R4 2.19105 -0.02943 -0.09896 0.00000 -0.09896 2.09209 R5 2.76020 0.04003 0.15046 0.00000 0.15046 2.91065 R6 2.17822 -0.01574 -0.08696 0.00000 -0.08696 2.09125 R7 2.01071 0.02615 0.08012 0.00000 0.08012 2.09083 R8 2.88150 -0.00542 0.02529 0.00000 0.02528 2.90679 R9 2.08679 0.00670 0.00624 0.00000 0.00624 2.09303 R10 2.17627 -0.01498 -0.08888 0.00000 -0.08888 2.08739 R11 3.08871 -0.06942 -0.25479 0.00000 -0.25480 2.83392 R12 2.05120 0.00312 0.04015 0.00000 0.04015 2.09135 R13 2.09834 -0.00296 -0.00147 0.00000 -0.00147 2.09687 R14 2.79163 -0.13264 -0.26306 0.00000 -0.26305 2.52858 R15 2.01692 -0.00333 0.03357 0.00000 0.03357 2.05049 R16 2.01235 -0.00127 0.04074 0.00000 0.04074 2.05309 A1 1.97278 0.00804 0.02537 0.00000 0.02537 1.99815 A2 1.87456 0.00644 0.02954 0.00000 0.02954 1.90410 A3 1.94344 -0.00613 -0.03960 0.00000 -0.03961 1.90382 A4 1.91661 -0.01123 -0.03635 0.00000 -0.03634 1.88027 A5 1.93288 -0.00009 -0.01005 0.00000 -0.01005 1.92283 A6 1.81595 0.00243 0.03264 0.00000 0.03263 1.84858 A7 2.08926 -0.02875 -0.07260 0.00000 -0.07261 2.01665 A8 1.86563 0.01019 0.03175 0.00000 0.03176 1.89739 A9 1.87852 0.00495 0.01689 0.00000 0.01691 1.89543 A10 1.88634 0.00477 0.00432 0.00000 0.00432 1.89066 A11 1.89390 0.01568 0.01223 0.00000 0.01223 1.90614 A12 1.83430 -0.00469 0.01620 0.00000 0.01621 1.85051 A13 2.09271 -0.02512 -0.10888 0.00000 -0.10889 1.98383 A14 1.89722 0.00829 0.00290 0.00000 0.00294 1.90016 A15 1.89629 0.00930 0.01312 0.00000 0.01312 1.90941 A16 1.88038 0.00429 0.01305 0.00000 0.01311 1.89350 A17 1.87010 0.00941 0.03998 0.00000 0.04001 1.91010 A18 1.80613 -0.00361 0.05677 0.00000 0.05678 1.86291 A19 1.86315 0.00689 0.06501 0.00000 0.06500 1.92815 A20 2.00893 -0.00907 -0.09782 0.00000 -0.09782 1.91111 A21 1.88489 0.00882 0.03734 0.00000 0.03734 1.92223 A22 1.94963 -0.00155 -0.01221 0.00000 -0.01222 1.93741 A23 1.93051 -0.00857 -0.02051 0.00000 -0.02046 1.91005 A24 1.82619 0.00321 0.02740 0.00000 0.02739 1.85358 A25 2.07912 0.01567 0.01784 0.00000 0.01783 2.09696 A26 2.06154 -0.00874 -0.02354 0.00000 -0.02353 2.03801 A27 2.14141 -0.00672 0.00679 0.00000 0.00680 2.14821 A28 2.07158 0.01946 0.04739 0.00000 0.04739 2.11897 A29 2.06505 -0.00919 -0.04238 0.00000 -0.04237 2.02267 A30 2.14648 -0.01019 -0.00540 0.00000 -0.00539 2.14109 D1 -0.31175 0.00843 -0.00448 0.00000 -0.00448 -0.31623 D2 1.83741 0.00278 -0.02443 0.00000 -0.02443 1.81299 D3 -2.48286 0.00447 0.01861 0.00000 0.01861 -2.46425 D4 1.80503 0.00380 -0.01316 0.00000 -0.01316 1.79187 D5 -2.32899 -0.00185 -0.03312 0.00000 -0.03311 -2.36210 D6 -0.36607 -0.00016 0.00992 0.00000 0.00992 -0.35615 D7 -2.50061 0.00718 0.02107 0.00000 0.02107 -2.47954 D8 -0.35144 0.00152 0.00111 0.00000 0.00112 -0.35032 D9 1.61147 0.00321 0.04415 0.00000 0.04415 1.65562 D10 0.52503 0.00972 0.04638 0.00000 0.04639 0.57142 D11 -2.60319 0.00334 0.00138 0.00000 0.00138 -2.60181 D12 -1.56780 0.00407 0.01801 0.00000 0.01801 -1.54980 D13 1.58716 -0.00231 -0.02699 0.00000 -0.02700 1.56016 D14 2.71957 0.00768 0.00498 0.00000 0.00498 2.72455 D15 -0.40865 0.00130 -0.04002 0.00000 -0.04002 -0.44868 D16 -0.42956 0.00372 0.04441 0.00000 0.04441 -0.38515 D17 1.74258 -0.00276 -0.01508 0.00000 -0.01509 1.72749 D18 -2.58642 0.00183 0.06050 0.00000 0.06051 -2.52592 D19 -2.56862 0.00709 0.05066 0.00000 0.05066 -2.51796 D20 -0.39648 0.00061 -0.00883 0.00000 -0.00884 -0.40532 D21 1.55770 0.00521 0.06675 0.00000 0.06676 1.62446 D22 1.73416 0.00229 0.02305 0.00000 0.02305 1.75721 D23 -2.37689 -0.00419 -0.03644 0.00000 -0.03645 -2.41334 D24 -0.42271 0.00041 0.03914 0.00000 0.03915 -0.38356 D25 0.87715 -0.00292 0.00289 0.00000 0.00286 0.88001 D26 3.05144 -0.00584 -0.03243 0.00000 -0.03243 3.01901 D27 -1.19919 -0.00117 -0.03292 0.00000 -0.03290 -1.23210 D28 -1.30300 0.00139 0.06667 0.00000 0.06664 -1.23635 D29 0.87129 -0.00153 0.03135 0.00000 0.03135 0.90265 D30 2.90385 0.00314 0.03086 0.00000 0.03088 2.93473 D31 3.04659 -0.00074 -0.02618 0.00000 -0.02619 3.02040 D32 -1.06231 -0.00367 -0.06149 0.00000 -0.06148 -1.12379 D33 0.97025 0.00100 -0.06198 0.00000 -0.06195 0.90829 D34 -0.62915 -0.01228 -0.06340 0.00000 -0.06339 -0.69254 D35 2.46326 -0.00786 -0.01411 0.00000 -0.01410 2.44916 D36 -2.83929 -0.00469 0.02321 0.00000 0.02321 -2.81608 D37 0.25312 -0.00027 0.07250 0.00000 0.07251 0.32562 D38 1.41727 -0.00234 0.00951 0.00000 0.00951 1.42679 D39 -1.77351 0.00209 0.05880 0.00000 0.05881 -1.71469 D40 -0.03596 -0.00250 -0.00703 0.00000 -0.00702 -0.04298 D41 3.09160 0.00422 0.04083 0.00000 0.04082 3.13242 D42 -3.12600 -0.00712 -0.05870 0.00000 -0.05868 3.09850 D43 0.00156 -0.00040 -0.01085 0.00000 -0.01084 -0.00928 Item Value Threshold Converged? Maximum Force 0.132642 0.000450 NO RMS Force 0.019879 0.000300 NO Maximum Displacement 0.228360 0.001800 NO RMS Displacement 0.077280 0.001200 NO Predicted change in Energy=-4.297148D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.449875 0.102507 0.229331 2 6 0 0.759520 -1.249226 -0.048042 3 6 0 -0.763101 -1.183992 -0.271079 4 6 0 -1.421759 0.070113 0.328475 5 6 0 -0.689139 1.305072 -0.104049 6 6 0 0.647195 1.304507 -0.172091 7 1 0 1.662932 0.185578 1.317033 8 1 0 1.222882 -1.707612 -0.942379 9 1 0 -0.966780 -1.201374 -1.359637 10 1 0 -2.484417 0.111516 0.022173 11 1 0 -1.294373 2.171371 -0.350211 12 1 0 1.218792 2.172793 -0.487893 13 1 0 -1.421041 0.009318 1.436424 14 1 0 -1.235426 -2.086870 0.155375 15 1 0 0.975262 -1.934843 0.793119 16 1 0 2.435354 0.115791 -0.274946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542954 0.000000 3 C 2.608208 1.540251 0.000000 4 C 2.873528 2.576897 1.538206 0.000000 5 C 2.476426 2.937037 2.495759 1.499644 0.000000 6 C 1.500080 2.559210 2.862055 2.460663 1.338065 7 H 1.111481 2.176750 3.206782 3.241280 2.967318 8 H 2.168170 1.106644 2.160775 3.430671 3.665363 9 H 3.172561 2.168567 1.107586 2.161807 2.817065 10 H 3.939752 3.518476 2.174228 1.106697 2.159521 11 H 3.485249 4.001283 3.398084 2.211815 1.085070 12 H 2.203156 3.480605 3.904217 3.472783 2.130839 13 H 3.115754 2.922742 2.184592 1.109616 2.141896 14 H 3.465498 2.173208 1.104600 2.171925 3.445432 15 H 2.166543 1.106421 2.172142 3.159344 3.751292 16 H 1.107087 2.173287 3.452472 3.904296 3.347544 6 7 8 9 10 6 C 0.000000 7 H 2.121606 0.000000 8 H 3.161901 2.980395 0.000000 9 H 3.208523 4.000447 2.285826 0.000000 10 H 3.356778 4.345417 4.240714 2.436452 0.000000 11 H 2.133744 3.933030 4.661946 3.535769 2.407878 12 H 1.086450 2.721037 3.906932 4.113595 4.268815 13 H 2.922745 3.091312 3.949289 3.080598 1.772376 14 H 3.892676 3.861857 2.718856 1.775256 2.531921 15 H 3.395975 2.289882 1.767740 2.990629 4.092838 16 H 2.149683 1.770848 2.289182 3.806047 4.928737 11 12 13 14 15 11 H 0.000000 12 H 2.516933 0.000000 13 H 2.807593 3.918206 0.000000 14 H 4.288555 4.957994 2.463644 0.000000 15 H 4.829021 4.309637 3.152122 2.305856 0.000000 16 H 4.259335 2.399297 4.220416 4.302501 2.734544 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 1.393569 0.413064 0.226955 2 6 0 1.009044 -1.056220 -0.045169 3 6 0 -0.492035 -1.319553 -0.268305 4 6 0 -1.404518 -0.233434 0.326504 5 6 0 -0.953176 1.128172 -0.110820 6 6 0 0.352298 1.413665 -0.178990 7 1 0 1.583093 0.543945 1.314310 8 1 0 1.560501 -1.408052 -0.937789 9 1 0 -0.686472 -1.384264 -1.356769 10 1 0 -2.451149 -0.421814 0.020150 11 1 0 -1.729777 1.843755 -0.360239 12 1 0 0.724827 2.383057 -0.498171 13 1 0 -1.391595 -0.288495 1.434678 14 1 0 -0.760267 -2.301047 0.161651 15 1 0 1.366056 -1.676526 0.798591 16 1 0 2.353685 0.635275 -0.277466 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6280548 4.5634109 2.5531429 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 146.3117508826 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 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\Exercise 1\Product2 Min PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.000233 0.000066 0.004971 Ang= -0.57 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992028 0.012132 -0.004362 -0.125353 Ang= 14.48 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) = -0.195464421151E-02 A.U. after 8 cycles NFock= 7 Conv=0.41D-08 -V/T= 0.9999 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 -0.000793855 -0.000149664 -0.001012726 2 6 -0.000878751 0.000552206 0.000547287 3 6 0.001706086 0.001481754 0.000647626 4 6 -0.000627085 -0.000547392 -0.000799410 5 6 0.001537551 0.000033680 0.000633810 6 6 -0.001222343 -0.000036273 0.000707513 7 1 0.000142817 -0.000038286 0.000036428 8 1 0.000206130 -0.000437479 0.000005836 9 1 -0.000345886 -0.000305527 -0.000008910 10 1 -0.000040679 0.000176669 0.000425567 11 1 0.000149132 -0.000260794 -0.000416095 12 1 -0.000158626 -0.000152217 -0.000137932 13 1 0.000315937 0.000018229 -0.000124228 14 1 -0.000374717 -0.000452377 -0.000602129 15 1 0.000157301 0.000065853 -0.000020905 16 1 0.000226988 0.000051618 0.000118268 ------------------------------------------------------------------- Cartesian Forces: Max 0.001706086 RMS 0.000588275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001554277 RMS 0.000245216 Search for a local minimum. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 7 6 8 ITU= 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00006 0.00642 0.01284 0.01462 0.01880 Eigenvalues --- 0.02762 0.02928 0.03561 0.04686 0.04785 Eigenvalues --- 0.05165 0.05684 0.05845 0.07901 0.08464 Eigenvalues --- 0.08769 0.09116 0.09776 0.10129 0.11858 Eigenvalues --- 0.12549 0.15932 0.16003 0.19644 0.20595 Eigenvalues --- 0.21894 0.26916 0.27244 0.27975 0.30646 Eigenvalues --- 0.30931 0.31283 0.31485 0.31995 0.32277 Eigenvalues --- 0.32483 0.32566 0.33628 0.35447 0.36945 Eigenvalues --- 0.42222 0.72891 RFO step: Lambda=-1.84486472D-04 EMin= 6.48442502D-05 Quartic linear search produced a step of -0.01335. Iteration 1 RMS(Cart)= 0.07710345 RMS(Int)= 0.00325585 Iteration 2 RMS(Cart)= 0.00399562 RMS(Int)= 0.00087233 Iteration 3 RMS(Cart)= 0.00000348 RMS(Int)= 0.00087232 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087232 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91576 -0.00053 0.00000 0.00150 0.00066 2.91642 R2 2.83474 -0.00042 -0.00004 -0.00024 -0.00038 2.83436 R3 2.10039 0.00006 -0.00003 -0.00004 -0.00007 2.10032 R4 2.09209 0.00015 -0.00002 0.00140 0.00137 2.09346 R5 2.91065 -0.00073 0.00004 0.00003 -0.00053 2.91013 R6 2.09125 0.00026 -0.00002 -0.00040 -0.00042 2.09084 R7 2.09083 -0.00003 0.00002 0.00081 0.00083 2.09166 R8 2.90679 -0.00040 0.00001 -0.00159 -0.00116 2.90563 R9 2.09303 0.00008 0.00000 -0.00013 -0.00013 2.09291 R10 2.08739 0.00030 -0.00002 -0.00047 -0.00050 2.08689 R11 2.83392 -0.00016 -0.00006 -0.00130 -0.00069 2.83322 R12 2.09135 -0.00007 0.00001 0.00183 0.00184 2.09319 R13 2.09687 -0.00012 0.00000 -0.00095 -0.00095 2.09592 R14 2.52858 -0.00155 -0.00006 0.00022 0.00068 2.52925 R15 2.05049 -0.00020 0.00001 0.00146 0.00147 2.05195 R16 2.05309 -0.00017 0.00001 0.00239 0.00240 2.05550 A1 1.99815 0.00010 0.00001 0.01704 0.01341 2.01156 A2 1.90410 -0.00003 0.00001 -0.00247 -0.00179 1.90230 A3 1.90382 0.00003 -0.00001 -0.00263 -0.00124 1.90259 A4 1.88027 -0.00007 -0.00001 -0.00576 -0.00453 1.87574 A5 1.92283 0.00005 0.00000 -0.00781 -0.00682 1.91601 A6 1.84858 -0.00009 0.00001 0.00045 -0.00002 1.84856 A7 2.01665 -0.00017 -0.00002 0.00362 -0.00067 2.01598 A8 1.89739 0.00007 0.00001 0.00013 0.00135 1.89874 A9 1.89543 0.00001 0.00000 0.00056 0.00193 1.89736 A10 1.89066 0.00003 0.00000 -0.00311 -0.00169 1.88897 A11 1.90614 0.00021 0.00000 -0.00370 -0.00255 1.90359 A12 1.85051 -0.00015 0.00000 0.00249 0.00186 1.85237 A13 1.98383 0.00011 -0.00003 -0.00613 -0.00878 1.97505 A14 1.90016 0.00011 0.00000 0.00069 0.00117 1.90133 A15 1.90941 0.00006 0.00000 -0.00379 -0.00272 1.90669 A16 1.89350 0.00001 0.00000 0.00157 0.00239 1.89589 A17 1.91010 0.00000 0.00001 0.00066 0.00136 1.91146 A18 1.86291 -0.00032 0.00001 0.00798 0.00760 1.87051 A19 1.92815 -0.00019 0.00002 0.00019 -0.00055 1.92760 A20 1.91111 0.00032 -0.00002 -0.00347 -0.00325 1.90786 A21 1.92223 -0.00005 0.00001 0.00354 0.00371 1.92594 A22 1.93741 0.00005 0.00000 -0.00382 -0.00331 1.93410 A23 1.91005 -0.00006 -0.00001 0.00307 0.00300 1.91305 A24 1.85358 -0.00007 0.00001 0.00056 0.00048 1.85405 A25 2.09696 0.00017 0.00000 0.00919 0.00812 2.10507 A26 2.03801 -0.00001 -0.00001 -0.00446 -0.00392 2.03409 A27 2.14821 -0.00016 0.00000 -0.00474 -0.00419 2.14402 A28 2.11897 0.00009 0.00001 0.01672 0.01494 2.13391 A29 2.02267 0.00004 -0.00001 -0.01002 -0.00915 2.01353 A30 2.14109 -0.00012 0.00000 -0.00685 -0.00594 2.13515 D1 -0.31623 0.00020 0.00000 0.17657 0.17639 -0.13984 D2 1.81299 0.00017 -0.00001 0.17512 0.17476 1.98775 D3 -2.46425 0.00004 0.00000 0.17842 0.17871 -2.28555 D4 1.79187 0.00015 0.00000 0.17881 0.17829 1.97016 D5 -2.36210 0.00012 -0.00001 0.17736 0.17666 -2.18544 D6 -0.35615 -0.00001 0.00000 0.18066 0.18061 -0.17555 D7 -2.47954 0.00004 0.00001 0.17656 0.17662 -2.30292 D8 -0.35032 0.00001 0.00000 0.17511 0.17499 -0.17534 D9 1.65562 -0.00012 0.00001 0.17842 0.17893 1.83455 D10 0.57142 -0.00007 0.00001 -0.10411 -0.10475 0.46667 D11 -2.60181 0.00004 0.00000 -0.10927 -0.10964 -2.71145 D12 -1.54980 -0.00005 0.00000 -0.10789 -0.10792 -1.65772 D13 1.56016 0.00006 -0.00001 -0.11305 -0.11281 1.44735 D14 2.72455 0.00008 0.00000 -0.10113 -0.10187 2.62268 D15 -0.44868 0.00019 -0.00001 -0.10629 -0.10676 -0.55544 D16 -0.38515 -0.00015 0.00001 -0.14326 -0.14317 -0.52831 D17 1.72749 0.00001 0.00000 -0.14483 -0.14508 1.58241 D18 -2.52592 -0.00028 0.00001 -0.13700 -0.13685 -2.66276 D19 -2.51796 -0.00015 0.00001 -0.14353 -0.14317 -2.66112 D20 -0.40532 0.00002 0.00000 -0.14510 -0.14508 -0.55040 D21 1.62446 -0.00027 0.00002 -0.13727 -0.13684 1.48762 D22 1.75721 -0.00010 0.00001 -0.14284 -0.14312 1.61409 D23 -2.41334 0.00007 -0.00001 -0.14441 -0.14503 -2.55837 D24 -0.38356 -0.00022 0.00001 -0.13657 -0.13679 -0.52035 D25 0.88001 -0.00007 0.00000 0.03417 0.03347 0.91348 D26 3.01901 0.00007 -0.00001 0.02719 0.02681 3.04582 D27 -1.23210 0.00015 -0.00001 0.02788 0.02763 -1.20447 D28 -1.23635 -0.00029 0.00002 0.03620 0.03603 -1.20032 D29 0.90265 -0.00014 0.00001 0.02922 0.02938 0.93202 D30 2.93473 -0.00006 0.00001 0.02991 0.03019 2.96492 D31 3.02040 0.00008 -0.00001 0.02546 0.02487 3.04526 D32 -1.12379 0.00023 -0.00002 0.01848 0.01821 -1.10558 D33 0.90829 0.00031 -0.00002 0.01917 0.01902 0.92731 D34 -0.69254 0.00014 -0.00002 0.04606 0.04628 -0.64626 D35 2.44916 -0.00002 0.00000 0.04824 0.04836 2.49752 D36 -2.81608 -0.00017 0.00001 0.05290 0.05297 -2.76310 D37 0.32562 -0.00033 0.00002 0.05508 0.05505 0.38067 D38 1.42679 -0.00008 0.00000 0.05260 0.05252 1.47931 D39 -1.71469 -0.00024 0.00001 0.05478 0.05460 -1.66009 D40 -0.04298 0.00001 0.00000 -0.00943 -0.00946 -0.05244 D41 3.13242 -0.00012 0.00001 -0.00390 -0.00422 3.12821 D42 3.09850 0.00018 -0.00001 -0.01176 -0.01168 3.08682 D43 -0.00928 0.00006 0.00000 -0.00622 -0.00643 -0.01571 Item Value Threshold Converged? Maximum Force 0.001554 0.000450 NO RMS Force 0.000245 0.000300 YES Maximum Displacement 0.289263 0.001800 NO RMS Displacement 0.076785 0.001200 NO Predicted change in Energy=-1.282976D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.465551 0.101860 0.179042 2 6 0 0.751695 -1.255355 0.005384 3 6 0 -0.755937 -1.177546 -0.298772 4 6 0 -1.434227 0.057255 0.317162 5 6 0 -0.696887 1.305308 -0.065625 6 6 0 0.638475 1.307388 -0.156056 7 1 0 1.793513 0.205466 1.235931 8 1 0 1.241869 -1.813488 -0.814610 9 1 0 -0.900195 -1.149703 -1.396503 10 1 0 -2.488010 0.103242 -0.021008 11 1 0 -1.301536 2.186485 -0.257952 12 1 0 1.200776 2.193142 -0.443107 13 1 0 -1.466902 -0.031672 1.422221 14 1 0 -1.249774 -2.093144 0.071859 15 1 0 0.905139 -1.857052 0.921653 16 1 0 2.392226 0.102464 -0.428018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543301 0.000000 3 C 2.607718 1.539974 0.000000 4 C 2.903408 2.568736 1.537592 0.000000 5 C 2.486822 2.942860 2.494476 1.499277 0.000000 6 C 1.499881 2.570317 2.853007 2.466346 1.338422 7 H 1.111444 2.175690 3.281422 3.359227 3.017580 8 H 2.169317 1.106423 2.159106 3.455731 3.747885 9 H 3.105721 2.169145 1.107519 2.163004 2.799937 10 H 3.958619 3.513143 2.172015 1.107670 2.157562 11 H 3.491904 4.016387 3.408233 2.209521 1.085847 12 H 2.197871 3.506415 3.900141 3.476099 2.128819 13 H 3.187884 2.902930 2.186394 1.109113 2.143391 14 H 3.493210 2.170757 1.104337 2.172191 3.445875 15 H 2.168609 1.106858 2.170331 3.082631 3.679908 16 H 1.107813 2.173212 3.400891 3.898600 3.334784 6 7 8 9 10 6 C 0.000000 7 H 2.118012 0.000000 8 H 3.246173 2.930052 0.000000 9 H 3.153333 4.002781 2.316818 0.000000 10 H 3.353076 4.463383 4.267980 2.446020 0.000000 11 H 2.132331 3.966793 4.772689 3.547891 2.409101 12 H 1.087723 2.668588 4.024026 4.061731 4.260633 13 H 2.952398 3.274331 3.939000 3.084859 1.773069 14 H 3.896286 3.987513 2.659383 1.779992 2.523086 15 H 3.353542 2.267588 1.769150 3.022155 4.030487 16 H 2.145099 1.771382 2.267961 3.653207 4.897179 11 12 13 14 15 11 H 0.000000 12 H 2.509161 0.000000 13 H 2.787571 3.942811 0.000000 14 H 4.292631 4.964134 2.473922 0.000000 15 H 4.755110 4.284161 3.034660 2.328420 0.000000 16 H 4.244520 2.406391 4.281851 4.281908 2.805840 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 1.414459 0.401059 0.178285 2 6 0 0.991408 -1.073919 0.013219 3 6 0 -0.499391 -1.305650 -0.295546 4 6 0 -1.416569 -0.229788 0.309016 5 6 0 -0.946060 1.139151 -0.081439 6 6 0 0.361499 1.411395 -0.168325 7 1 0 1.710177 0.576455 1.235212 8 1 0 1.588006 -1.526782 -0.801126 9 1 0 -0.641711 -1.315360 -1.393840 10 1 0 -2.456359 -0.400867 -0.032307 11 1 0 -1.716036 1.878004 -0.282183 12 1 0 0.733681 2.390747 -0.460713 13 1 0 -1.435147 -0.315726 1.414638 14 1 0 -0.798830 -2.299751 0.080833 15 1 0 1.259857 -1.625534 0.934518 16 1 0 2.324284 0.585334 -0.426290 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6357208 4.5492375 2.5387082 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 146.2366258294 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: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\Exercise 1\Product2 Min PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000358 0.001087 0.005247 Ang= 0.62 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) = -0.225846607003E-02 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 0.9999 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 -0.000955818 -0.000242099 -0.001449634 2 6 -0.001466359 0.000701500 0.000658291 3 6 0.002679765 0.001913855 0.001158994 4 6 -0.001114181 -0.000573683 -0.001413146 5 6 0.002444304 0.000006794 0.000770209 6 6 -0.002083736 0.000051069 0.001074532 7 1 0.000403442 -0.000166778 0.000032674 8 1 0.000385971 -0.000639370 0.000240600 9 1 -0.000495390 -0.000486950 0.000066600 10 1 0.000075719 0.000281475 0.000707531 11 1 0.000235751 -0.000398690 -0.000587507 12 1 -0.000294982 -0.000244235 -0.000076703 13 1 0.000460790 0.000022895 -0.000099948 14 1 -0.000517231 -0.000607138 -0.001034978 15 1 0.000091781 0.000236839 -0.000139997 16 1 0.000150174 0.000144516 0.000092482 ------------------------------------------------------------------- Cartesian Forces: Max 0.002679765 RMS 0.000897096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002523378 RMS 0.000382156 Search for a local minimum. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -3.04D-04 DEPred=-1.28D-04 R= 2.37D+00 TightC=F SS= 1.41D+00 RLast= 7.46D-01 DXNew= 1.4270D+00 2.2394D+00 Trust test= 2.37D+00 RLast= 7.46D-01 DXMaxT set to 1.43D+00 ITU= 1 0 0 1 1 1 1 1 0 Eigenvalues --- -0.00050 0.00470 0.01257 0.01317 0.01858 Eigenvalues --- 0.02753 0.02932 0.03488 0.04174 0.04713 Eigenvalues --- 0.04898 0.05498 0.05829 0.07804 0.08362 Eigenvalues --- 0.08749 0.09088 0.09866 0.10117 0.11872 Eigenvalues --- 0.12541 0.15915 0.16000 0.19611 0.20436 Eigenvalues --- 0.21932 0.27020 0.27097 0.27843 0.30681 Eigenvalues --- 0.31020 0.31284 0.31483 0.31995 0.32277 Eigenvalues --- 0.32483 0.32545 0.33616 0.35447 0.36924 Eigenvalues --- 0.42086 0.69567 Use linear search instead of GDIIS. RFO step: Lambda=-1.02569277D-03 EMin=-4.97530048D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.09252332 RMS(Int)= 0.01237737 Iteration 2 RMS(Cart)= 0.01237412 RMS(Int)= 0.00169815 Iteration 3 RMS(Cart)= 0.00012327 RMS(Int)= 0.00169460 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00169460 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91642 -0.00067 0.00000 -0.00269 -0.00432 2.91210 R2 2.83436 -0.00045 0.00000 -0.00061 -0.00069 2.83367 R3 2.10032 0.00013 0.00000 0.00275 0.00275 2.10307 R4 2.09346 0.00008 0.00000 0.00332 0.00332 2.09679 R5 2.91013 -0.00119 0.00000 -0.01003 -0.01140 2.89873 R6 2.09084 0.00032 0.00000 0.00402 0.00402 2.09486 R7 2.09166 -0.00023 0.00000 -0.00144 -0.00144 2.09022 R8 2.90563 -0.00042 0.00000 -0.00347 -0.00280 2.90283 R9 2.09291 -0.00001 0.00000 0.00046 0.00046 2.09336 R10 2.08689 0.00039 0.00000 0.00458 0.00458 2.09147 R11 2.83322 -0.00029 0.00000 0.00056 0.00197 2.83520 R12 2.09319 -0.00028 0.00000 -0.00125 -0.00125 2.09194 R13 2.09592 -0.00011 0.00000 -0.00160 -0.00160 2.09432 R14 2.52925 -0.00252 0.00000 -0.00536 -0.00418 2.52508 R15 2.05195 -0.00035 0.00000 -0.00200 -0.00200 2.04996 R16 2.05550 -0.00033 0.00000 -0.00094 -0.00094 2.05455 A1 2.01156 0.00007 0.00000 0.01299 0.00597 2.01753 A2 1.90230 -0.00010 0.00000 -0.00675 -0.00540 1.89690 A3 1.90259 0.00012 0.00000 0.00839 0.01098 1.91357 A4 1.87574 -0.00002 0.00000 -0.00503 -0.00240 1.87335 A5 1.91601 0.00006 0.00000 -0.00350 -0.00185 1.91416 A6 1.84856 -0.00016 0.00000 -0.00818 -0.00905 1.83950 A7 2.01598 -0.00025 0.00000 -0.00972 -0.01794 1.99804 A8 1.89874 0.00007 0.00000 0.00172 0.00416 1.90290 A9 1.89736 0.00002 0.00000 0.00566 0.00822 1.90558 A10 1.88897 0.00008 0.00000 0.00275 0.00569 1.89466 A11 1.90359 0.00030 0.00000 0.00629 0.00835 1.91194 A12 1.85237 -0.00022 0.00000 -0.00670 -0.00793 1.84444 A13 1.97505 0.00015 0.00000 -0.01296 -0.01828 1.95677 A14 1.90133 0.00014 0.00000 0.01075 0.01183 1.91316 A15 1.90669 0.00013 0.00000 0.00457 0.00673 1.91342 A16 1.89589 0.00002 0.00000 0.00796 0.00960 1.90549 A17 1.91146 0.00003 0.00000 0.00497 0.00659 1.91805 A18 1.87051 -0.00050 0.00000 -0.01557 -0.01641 1.85410 A19 1.92760 -0.00026 0.00000 -0.00883 -0.01035 1.91726 A20 1.90786 0.00053 0.00000 0.01672 0.01726 1.92513 A21 1.92594 -0.00011 0.00000 -0.00292 -0.00270 1.92324 A22 1.93410 0.00003 0.00000 0.00137 0.00240 1.93650 A23 1.91305 -0.00008 0.00000 -0.00451 -0.00465 1.90840 A24 1.85405 -0.00011 0.00000 -0.00144 -0.00165 1.85241 A25 2.10507 0.00028 0.00000 0.01030 0.00836 2.11344 A26 2.03409 -0.00004 0.00000 -0.00325 -0.00254 2.03155 A27 2.14402 -0.00024 0.00000 -0.00698 -0.00627 2.13775 A28 2.13391 0.00018 0.00000 0.01818 0.01491 2.14882 A29 2.01353 0.00005 0.00000 -0.00797 -0.00647 2.00706 A30 2.13515 -0.00023 0.00000 -0.00942 -0.00791 2.12724 D1 -0.13984 0.00037 0.00000 0.24545 0.24456 0.10473 D2 1.98775 0.00035 0.00000 0.24361 0.24272 2.23046 D3 -2.28555 0.00014 0.00000 0.23963 0.23997 -2.04557 D4 1.97016 0.00031 0.00000 0.24270 0.24142 2.21159 D5 -2.18544 0.00030 0.00000 0.24086 0.23957 -1.94586 D6 -0.17555 0.00008 0.00000 0.23688 0.23683 0.06129 D7 -2.30292 0.00014 0.00000 0.23387 0.23363 -2.06929 D8 -0.17534 0.00012 0.00000 0.23202 0.23178 0.05645 D9 1.83455 -0.00009 0.00000 0.22804 0.22904 2.06360 D10 0.46667 -0.00019 0.00000 -0.14631 -0.14745 0.31922 D11 -2.71145 -0.00004 0.00000 -0.12265 -0.12318 -2.83463 D12 -1.65772 -0.00009 0.00000 -0.14244 -0.14262 -1.80034 D13 1.44735 0.00006 0.00000 -0.11879 -0.11836 1.32899 D14 2.62268 0.00007 0.00000 -0.12827 -0.12975 2.49293 D15 -0.55544 0.00022 0.00000 -0.10462 -0.10549 -0.66092 D16 -0.52831 -0.00019 0.00000 -0.20553 -0.20501 -0.73332 D17 1.58241 0.00003 0.00000 -0.19635 -0.19663 1.38577 D18 -2.66276 -0.00042 0.00000 -0.20638 -0.20581 -2.86857 D19 -2.66112 -0.00017 0.00000 -0.20320 -0.20244 -2.86356 D20 -0.55040 0.00005 0.00000 -0.19402 -0.19407 -0.74447 D21 1.48762 -0.00040 0.00000 -0.20405 -0.20325 1.28437 D22 1.61409 -0.00011 0.00000 -0.20006 -0.20055 1.41355 D23 -2.55837 0.00011 0.00000 -0.19088 -0.19218 -2.75055 D24 -0.52035 -0.00034 0.00000 -0.20091 -0.20135 -0.72171 D25 0.91348 -0.00014 0.00000 0.05466 0.05331 0.96679 D26 3.04582 0.00008 0.00000 0.06169 0.06094 3.10676 D27 -1.20447 0.00020 0.00000 0.06810 0.06760 -1.13687 D28 -1.20032 -0.00043 0.00000 0.04388 0.04362 -1.15670 D29 0.93202 -0.00021 0.00000 0.05091 0.05124 0.98327 D30 2.96492 -0.00008 0.00000 0.05732 0.05791 3.02282 D31 3.04526 0.00015 0.00000 0.05526 0.05415 3.09941 D32 -1.10558 0.00037 0.00000 0.06229 0.06178 -1.04381 D33 0.92731 0.00049 0.00000 0.06870 0.06844 0.99575 D34 -0.64626 0.00024 0.00000 0.05787 0.05838 -0.58788 D35 2.49752 0.00002 0.00000 0.02432 0.02457 2.52209 D36 -2.76310 -0.00027 0.00000 0.04181 0.04200 -2.72111 D37 0.38067 -0.00049 0.00000 0.00826 0.00819 0.38886 D38 1.47931 -0.00011 0.00000 0.04551 0.04542 1.52473 D39 -1.66009 -0.00033 0.00000 0.01195 0.01161 -1.64848 D40 -0.05244 0.00003 0.00000 -0.00845 -0.00840 -0.06084 D41 3.12821 -0.00014 0.00000 -0.03384 -0.03437 3.09384 D42 3.08682 0.00027 0.00000 0.02728 0.02751 3.11433 D43 -0.01571 0.00010 0.00000 0.00189 0.00153 -0.01418 Item Value Threshold Converged? Maximum Force 0.002523 0.000450 NO RMS Force 0.000382 0.000300 NO Maximum Displacement 0.370412 0.001800 NO RMS Displacement 0.101122 0.001200 NO Predicted change in Energy=-1.026770D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.476752 0.096473 0.114467 2 6 0 0.735611 -1.254189 0.080513 3 6 0 -0.736638 -1.160957 -0.339926 4 6 0 -1.447797 0.037514 0.306264 5 6 0 -0.703961 1.301786 -0.008838 6 6 0 0.626949 1.307992 -0.127606 7 1 0 1.950546 0.218126 1.114099 8 1 0 1.259608 -1.936509 -0.618596 9 1 0 -0.803777 -1.072893 -1.442138 10 1 0 -2.496030 0.097003 -0.044641 11 1 0 -1.306727 2.190536 -0.162358 12 1 0 1.175114 2.206996 -0.398458 13 1 0 -1.498006 -0.094608 1.405480 14 1 0 -1.259932 -2.098678 -0.072041 15 1 0 0.806837 -1.732913 1.075097 16 1 0 2.317229 0.078970 -0.609717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541016 0.000000 3 C 2.585865 1.533942 0.000000 4 C 2.931424 2.546905 1.536112 0.000000 5 C 2.494692 2.934852 2.485114 1.500322 0.000000 6 C 1.499514 2.572915 2.828455 2.471219 1.336212 7 H 1.112899 2.170732 3.352166 3.497706 3.079239 8 H 2.171992 1.108552 2.159662 3.475942 3.835878 9 H 2.998540 2.172797 1.107761 2.169026 2.775503 10 H 3.975967 3.504980 2.182915 1.107008 2.159699 11 H 3.494208 4.012014 3.404268 2.207943 1.084791 12 H 2.192802 3.521700 3.873155 3.476053 2.121822 13 H 3.248448 2.844153 2.182481 1.108266 2.140262 14 H 3.513248 2.172240 1.106760 2.177550 3.446194 15 H 2.172153 1.106096 2.170654 2.967977 3.559048 16 H 1.109572 2.180652 3.307009 3.875068 3.314200 6 7 8 9 10 6 C 0.000000 7 H 2.116967 0.000000 8 H 3.341873 2.849926 0.000000 9 H 3.073041 3.973332 2.383613 0.000000 10 H 3.350578 4.596671 4.309225 2.487042 0.000000 11 H 2.125840 4.016164 4.881263 3.541295 2.410640 12 H 1.087223 2.616242 4.150208 3.970258 4.249065 13 H 2.972049 3.474941 3.885090 3.089972 1.770768 14 H 3.894715 4.132999 2.583236 1.771292 2.519861 15 H 3.275051 2.261890 1.764950 3.060420 3.938443 16 H 2.144755 1.767869 2.276135 3.429342 4.846349 11 12 13 14 15 11 H 0.000000 12 H 2.493100 0.000000 13 H 2.777875 3.961962 0.000000 14 H 4.290420 4.957300 2.501208 0.000000 15 H 4.625138 4.222544 2.847016 2.391912 0.000000 16 H 4.218044 2.424366 4.318236 4.222242 2.898758 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 1.430077 0.391619 0.114801 2 6 0 0.970333 -1.079067 0.093637 3 6 0 -0.487340 -1.283190 -0.338224 4 6 0 -1.427033 -0.241236 0.287036 5 6 0 -0.944310 1.141233 -0.039650 6 6 0 0.360275 1.408649 -0.149239 7 1 0 1.861106 0.616037 1.115998 8 1 0 1.625219 -1.652623 -0.592691 9 1 0 -0.560132 -1.222955 -1.441948 10 1 0 -2.463042 -0.393926 -0.071904 11 1 0 -1.709097 1.891663 -0.209144 12 1 0 0.722830 2.394952 -0.428189 13 1 0 -1.460556 -0.367858 1.387535 14 1 0 -0.817846 -2.302570 -0.061553 15 1 0 1.125222 -1.522696 1.094961 16 1 0 2.264280 0.531933 -0.603228 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6696334 4.5464270 2.5440450 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 146.3383074300 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: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\Exercise 1\Product2 Min PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000215 0.001907 0.001986 Ang= -0.32 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) = -0.315645648612E-02 A.U. after 13 cycles NFock= 12 Conv=0.21D-08 -V/T= 0.9999 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 0.001385347 0.000670389 0.000588337 2 6 0.000809777 -0.000639041 -0.001215219 3 6 -0.001389188 -0.001198305 0.000300605 4 6 -0.000029531 0.000844846 -0.000213564 5 6 -0.000747348 -0.000826024 -0.001379194 6 6 0.000314461 -0.000458785 -0.000165677 7 1 0.000554221 -0.000221471 -0.000352698 8 1 0.000074642 0.000041043 0.000739854 9 1 0.000124238 0.000323843 0.000092183 10 1 0.000560561 -0.000232108 -0.000009194 11 1 -0.000442541 0.000498352 0.000404629 12 1 0.000485910 0.000594784 0.000675146 13 1 -0.000127023 -0.000230903 0.000646858 14 1 0.000173798 0.000359165 -0.000376384 15 1 -0.000575877 0.000483826 0.000464792 16 1 -0.001171446 -0.000009611 -0.000200473 ------------------------------------------------------------------- Cartesian Forces: Max 0.001389188 RMS 0.000631149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001038516 RMS 0.000288660 Search for a local minimum. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 DE= -8.98D-04 DEPred=-1.03D-03 R= 8.75D-01 TightC=F SS= 1.41D+00 RLast= 1.01D+00 DXNew= 2.4000D+00 3.0182D+00 Trust test= 8.75D-01 RLast= 1.01D+00 DXMaxT set to 2.40D+00 ITU= 1 1 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.42857 0.00002 0.00703 0.01264 0.01837 Eigenvalues --- 0.02085 0.02882 0.03035 0.03914 0.04709 Eigenvalues --- 0.04877 0.05462 0.05870 0.07493 0.08230 Eigenvalues --- 0.08575 0.08802 0.09800 0.10088 0.11813 Eigenvalues --- 0.12405 0.14688 0.15991 0.17302 0.19963 Eigenvalues --- 0.21862 0.22735 0.27184 0.27637 0.29983 Eigenvalues --- 0.31116 0.31280 0.31421 0.31678 0.32018 Eigenvalues --- 0.32374 0.32501 0.32995 0.35442 0.36893 Eigenvalues --- 0.41294 0.50400 RFO step: Lambda=-4.28579950D-01 EMin=-4.28568056D-01 I= 1 Eig= -4.29D-01 Dot1= 1.35D-03 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.35D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -3.00D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.05756184 RMS(Int)= 0.00434821 Iteration 2 RMS(Cart)= 0.00494504 RMS(Int)= 0.00103510 Iteration 3 RMS(Cart)= 0.00001083 RMS(Int)= 0.00103505 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00103505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91210 0.00061 0.00000 0.11400 0.11339 3.02549 R2 2.83367 0.00016 0.00000 0.03826 0.03799 2.87166 R3 2.10307 -0.00011 0.00000 -0.03354 -0.03354 2.06954 R4 2.09679 -0.00076 0.00000 -0.09229 -0.09229 2.00449 R5 2.89873 0.00074 0.00000 0.17696 0.17671 3.07544 R6 2.09486 -0.00046 0.00000 -0.08977 -0.08977 2.00509 R7 2.09022 0.00017 0.00000 0.03879 0.03879 2.12901 R8 2.90283 0.00000 0.00000 0.02096 0.02138 2.92421 R9 2.09336 -0.00007 0.00000 -0.01257 -0.01257 2.08080 R10 2.09147 -0.00048 0.00000 -0.09962 -0.09962 1.99186 R11 2.83520 -0.00011 0.00000 -0.01370 -0.01316 2.82204 R12 2.09194 -0.00054 0.00000 -0.02785 -0.02785 2.06409 R13 2.09432 0.00067 0.00000 0.07592 0.07592 2.17024 R14 2.52508 0.00104 0.00000 0.23523 0.23546 2.76054 R15 2.04996 0.00060 0.00000 0.09097 0.09097 2.14093 R16 2.05455 0.00057 0.00000 0.08722 0.08722 2.14177 A1 2.01753 -0.00024 0.00000 -0.03032 -0.03106 1.98647 A2 1.89690 -0.00003 0.00000 0.01599 0.01585 1.91275 A3 1.91357 0.00002 0.00000 -0.02973 -0.03065 1.88292 A4 1.87335 0.00026 0.00000 0.03389 0.03412 1.90747 A5 1.91416 -0.00003 0.00000 -0.02034 -0.02219 1.89198 A6 1.83950 0.00005 0.00000 0.03925 0.03963 1.87913 A7 1.99804 0.00027 0.00000 0.05189 0.05221 2.05025 A8 1.90290 -0.00008 0.00000 -0.00801 -0.00837 1.89454 A9 1.90558 -0.00014 0.00000 -0.02136 -0.02113 1.88445 A10 1.89466 0.00007 0.00000 0.00270 0.00208 1.89673 A11 1.91194 -0.00025 0.00000 -0.07489 -0.07448 1.83747 A12 1.84444 0.00012 0.00000 0.05070 0.05081 1.89524 A13 1.95677 -0.00019 0.00000 -0.05474 -0.05532 1.90145 A14 1.91316 -0.00005 0.00000 -0.03424 -0.03593 1.87723 A15 1.91342 0.00019 0.00000 0.00826 0.00786 1.92128 A16 1.90549 -0.00003 0.00000 -0.01080 -0.01432 1.89117 A17 1.91805 0.00009 0.00000 0.01311 0.01311 1.93117 A18 1.85410 -0.00001 0.00000 0.08573 0.08609 1.94020 A19 1.91726 0.00021 0.00000 0.05898 0.05822 1.97548 A20 1.92513 -0.00028 0.00000 -0.12206 -0.12222 1.80291 A21 1.92324 -0.00010 0.00000 0.00898 0.00667 1.92991 A22 1.93650 0.00002 0.00000 -0.00070 0.00006 1.93656 A23 1.90840 0.00007 0.00000 0.02884 0.02733 1.93573 A24 1.85241 0.00007 0.00000 0.02544 0.02440 1.87681 A25 2.11344 0.00002 0.00000 -0.02275 -0.02297 2.09046 A26 2.03155 -0.00018 0.00000 -0.02403 -0.02638 2.00517 A27 2.13775 0.00017 0.00000 0.04988 0.04712 2.18487 A28 2.14882 -0.00001 0.00000 -0.00860 -0.00855 2.14027 A29 2.00706 -0.00016 0.00000 -0.03574 -0.03667 1.97039 A30 2.12724 0.00016 0.00000 0.04366 0.04273 2.16997 D1 0.10473 0.00000 0.00000 -0.05837 -0.05785 0.04687 D2 2.23046 0.00021 0.00000 -0.02516 -0.02429 2.20618 D3 -2.04557 0.00024 0.00000 0.01920 0.01999 -2.02559 D4 2.21159 0.00015 0.00000 -0.02275 -0.02301 2.18857 D5 -1.94586 0.00037 0.00000 0.01045 0.01055 -1.93531 D6 0.06129 0.00039 0.00000 0.05482 0.05483 0.11611 D7 -2.06929 0.00020 0.00000 0.01676 0.01597 -2.05332 D8 0.05645 0.00042 0.00000 0.04996 0.04953 0.10598 D9 2.06360 0.00045 0.00000 0.09433 0.09381 2.15740 D10 0.31922 -0.00017 0.00000 0.01625 0.01436 0.33358 D11 -2.83463 -0.00034 0.00000 -0.04628 -0.04713 -2.88177 D12 -1.80034 -0.00017 0.00000 -0.00989 -0.01067 -1.81101 D13 1.32899 -0.00034 0.00000 -0.07243 -0.07216 1.25683 D14 2.49293 -0.00035 0.00000 -0.06377 -0.06425 2.42867 D15 -0.66092 -0.00052 0.00000 -0.12630 -0.12575 -0.78667 D16 -0.73332 0.00013 0.00000 0.06102 0.06153 -0.67179 D17 1.38577 -0.00007 0.00000 -0.01288 -0.01121 1.37456 D18 -2.86857 0.00000 0.00000 0.07566 0.07629 -2.79229 D19 -2.86356 -0.00001 0.00000 0.03401 0.03358 -2.82998 D20 -0.74447 -0.00021 0.00000 -0.03989 -0.03916 -0.78363 D21 1.28437 -0.00014 0.00000 0.04865 0.04833 1.33270 D22 1.41355 -0.00006 0.00000 0.01236 0.01197 1.42551 D23 -2.75055 -0.00025 0.00000 -0.06154 -0.06078 -2.81132 D24 -0.72171 -0.00018 0.00000 0.02700 0.02672 -0.69499 D25 0.96679 -0.00007 0.00000 0.00658 0.00833 0.97512 D26 3.10676 -0.00009 0.00000 -0.03598 -0.03603 3.07073 D27 -1.13687 -0.00023 0.00000 -0.07265 -0.07202 -1.20889 D28 -1.15670 0.00013 0.00000 0.09345 0.09434 -1.06236 D29 0.98327 0.00012 0.00000 0.05089 0.04998 1.03325 D30 3.02282 -0.00003 0.00000 0.01422 0.01399 3.03682 D31 3.09941 0.00010 0.00000 -0.01100 -0.00982 3.08959 D32 -1.04381 0.00009 0.00000 -0.05356 -0.05418 -1.09798 D33 0.99575 -0.00005 0.00000 -0.09024 -0.09017 0.90558 D34 -0.58788 -0.00023 0.00000 -0.08182 -0.08183 -0.66971 D35 2.52209 0.00013 0.00000 0.02708 0.02439 2.54649 D36 -2.72111 -0.00004 0.00000 0.03258 0.03388 -2.68723 D37 0.38886 0.00032 0.00000 0.14149 0.14010 0.52896 D38 1.52473 -0.00018 0.00000 -0.01551 -0.01357 1.51116 D39 -1.64848 0.00017 0.00000 0.09339 0.09265 -1.55584 D40 -0.06084 0.00016 0.00000 0.02948 0.02865 -0.03219 D41 3.09384 0.00035 0.00000 0.09680 0.09786 -3.09149 D42 3.11433 -0.00021 0.00000 -0.08470 -0.08774 3.02659 D43 -0.01418 -0.00002 0.00000 -0.01738 -0.01853 -0.03271 Item Value Threshold Converged? Maximum Force 0.001039 0.000450 NO RMS Force 0.000289 0.000300 YES Maximum Displacement 0.248788 0.001800 NO RMS Displacement 0.060880 0.001200 NO Predicted change in Energy=-7.841347D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.559529 0.114366 0.126376 2 6 0 0.760005 -1.271047 0.058119 3 6 0 -0.813290 -1.210379 -0.353777 4 6 0 -1.456453 0.035283 0.301351 5 6 0 -0.759776 1.309139 -0.048008 6 6 0 0.697248 1.334737 -0.150032 7 1 0 2.029786 0.218908 1.109884 8 1 0 1.262927 -1.918146 -0.615796 9 1 0 -0.866065 -1.093241 -1.447368 10 1 0 -2.475877 0.027291 -0.090777 11 1 0 -1.436583 2.213029 -0.139897 12 1 0 1.306767 2.266054 -0.363759 13 1 0 -1.522808 -0.096570 1.440267 14 1 0 -1.303419 -2.089598 -0.041114 15 1 0 0.780501 -1.735140 1.084509 16 1 0 2.333286 0.079960 -0.598378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.601021 0.000000 3 C 2.759667 1.627450 0.000000 4 C 3.022087 2.584249 1.547425 0.000000 5 C 2.614778 2.996391 2.538568 1.493359 0.000000 6 C 1.519616 2.614838 2.966623 2.555533 1.460815 7 H 1.095152 2.222278 3.502605 3.583476 3.211070 8 H 2.184009 1.061050 2.209132 3.471609 3.850854 9 H 3.133446 2.223107 1.101111 2.163364 2.782254 10 H 4.042182 3.489812 2.089304 1.092271 2.142421 11 H 3.667693 4.123469 3.486253 2.222088 1.132929 12 H 2.221233 3.603889 4.071894 3.613044 2.299126 13 H 3.357321 2.915641 2.227685 1.148441 2.184765 14 H 3.616902 2.222069 1.054045 2.157735 3.441949 15 H 2.223865 1.126622 2.210025 2.958327 3.594814 16 H 1.060731 2.175183 3.409654 3.895334 3.373546 6 7 8 9 10 6 C 0.000000 7 H 2.146653 0.000000 8 H 3.334392 2.851849 0.000000 9 H 3.165770 4.080100 2.429935 0.000000 10 H 3.432440 4.666830 4.247237 2.384833 0.000000 11 H 2.307538 4.189771 4.957866 3.600888 2.420743 12 H 1.133377 2.623963 4.192012 4.144909 4.403972 13 H 3.083235 3.581843 3.912269 3.124596 1.807700 14 H 3.967443 4.214766 2.635486 1.778077 2.420402 15 H 3.309859 2.319410 1.776868 3.087655 3.884773 16 H 2.110000 1.740567 2.266803 3.511841 4.836164 11 12 13 14 15 11 H 0.000000 12 H 2.752979 0.000000 13 H 2.799751 4.104022 0.000000 14 H 4.305821 5.088111 2.492946 0.000000 15 H 4.690701 4.287655 2.848984 2.394868 0.000000 16 H 4.355697 2.426477 4.365397 4.271200 2.921957 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 1.559737 -0.112399 0.123338 2 6 0 0.562472 -1.363832 0.071895 3 6 0 -0.985664 -1.073750 -0.337643 4 6 0 -1.433723 0.260743 0.304928 5 6 0 -0.556253 1.412761 -0.059793 6 6 0 0.887949 1.219844 -0.164872 7 1 0 2.043791 -0.068664 1.104734 8 1 0 0.960978 -2.085779 -0.595797 9 1 0 -1.024256 -0.961682 -1.432357 10 1 0 -2.444337 0.400601 -0.085143 11 1 0 -1.091144 2.406395 -0.160358 12 1 0 1.628675 2.047598 -0.390023 13 1 0 -1.514963 0.152360 1.445353 14 1 0 -1.600221 -1.866733 -0.014364 15 1 0 0.517212 -1.814865 1.103302 16 1 0 2.317166 -0.269435 -0.602466 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5130795 4.2185890 2.4007484 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 144.2093426659 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: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\Exercise 1\Product2 Min PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.984797 0.000730 -0.004208 0.173659 Ang= 20.01 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) = 0.311969641733E-01 A.U. after 13 cycles NFock= 12 Conv=0.30D-08 -V/T= 1.0015 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 -0.054225510 -0.009991801 -0.003887421 2 6 -0.030583549 0.024918719 0.018654959 3 6 0.058890580 0.035707902 0.011050311 4 6 0.004923308 -0.008242223 0.005663729 5 6 0.106783054 0.011807836 -0.001186463 6 6 -0.097513507 0.003972742 0.013551482 7 1 -0.000150874 -0.000508582 0.004582727 8 1 0.007026700 -0.010647111 -0.010978260 9 1 -0.000086861 -0.003106698 -0.000693676 10 1 -0.011692470 0.006419752 0.002728009 11 1 0.023636154 -0.019027043 -0.001644508 12 1 -0.021915268 -0.019682467 0.003097768 13 1 0.003065991 0.003471989 -0.019552779 14 1 -0.007154714 -0.018974844 0.004273918 15 1 0.001332660 0.005590886 -0.011083101 16 1 0.017664307 -0.001709058 -0.014576693 ------------------------------------------------------------------- Cartesian Forces: Max 0.106783054 RMS 0.027010116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.130103310 RMS 0.017032698 Search for a local minimum. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 10 ITU= 0 1 1 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.98339. Iteration 1 RMS(Cart)= 0.05675710 RMS(Int)= 0.00408103 Iteration 2 RMS(Cart)= 0.00492666 RMS(Int)= 0.00001815 Iteration 3 RMS(Cart)= 0.00000779 RMS(Int)= 0.00001686 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001686 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.02549 -0.03489 -0.11151 0.00000 -0.11150 2.91399 R2 2.87166 -0.01797 -0.03736 0.00000 -0.03735 2.83431 R3 2.06954 0.00400 0.03298 0.00000 0.03298 2.10252 R4 2.00449 0.02290 0.09076 0.00000 0.09076 2.09525 R5 3.07544 -0.04856 -0.17377 0.00000 -0.17377 2.90167 R6 2.00509 0.01680 0.08828 0.00000 0.08828 2.09337 R7 2.12901 -0.01238 -0.03815 0.00000 -0.03815 2.09086 R8 2.92421 -0.00853 -0.02102 0.00000 -0.02103 2.90318 R9 2.08080 0.00036 0.01236 0.00000 0.01236 2.09316 R10 1.99186 0.02042 0.09796 0.00000 0.09796 2.08982 R11 2.82204 -0.00938 0.01294 0.00000 0.01293 2.83497 R12 2.06409 0.00989 0.02739 0.00000 0.02739 2.09148 R13 2.17024 -0.01997 -0.07466 0.00000 -0.07466 2.09558 R14 2.76054 -0.13010 -0.23155 0.00000 -0.23156 2.52898 R15 2.14093 -0.02917 -0.08946 0.00000 -0.08946 2.05147 R16 2.14177 -0.02854 -0.08577 0.00000 -0.08577 2.05600 A1 1.98647 0.00727 0.03055 0.00000 0.03056 2.01703 A2 1.91275 -0.00196 -0.01559 0.00000 -0.01558 1.89716 A3 1.88292 -0.00356 0.03014 0.00000 0.03015 1.91307 A4 1.90747 -0.00421 -0.03355 0.00000 -0.03356 1.87391 A5 1.89198 0.00101 0.02182 0.00000 0.02185 1.91382 A6 1.87913 0.00125 -0.03897 0.00000 -0.03898 1.84016 A7 2.05025 -0.01466 -0.05134 0.00000 -0.05135 1.99890 A8 1.89454 0.00585 0.00823 0.00000 0.00823 1.90277 A9 1.88445 0.00218 0.02078 0.00000 0.02078 1.90522 A10 1.89673 0.00186 -0.00204 0.00000 -0.00203 1.89470 A11 1.83747 0.00735 0.07324 0.00000 0.07323 1.91070 A12 1.89524 -0.00211 -0.04996 0.00000 -0.04997 1.84528 A13 1.90145 -0.00043 0.05440 0.00000 0.05441 1.95586 A14 1.87723 -0.00041 0.03533 0.00000 0.03536 1.91260 A15 1.92128 -0.00136 -0.00773 0.00000 -0.00772 1.91356 A16 1.89117 0.00095 0.01408 0.00000 0.01414 1.90531 A17 1.93117 0.00247 -0.01289 0.00000 -0.01289 1.91827 A18 1.94020 -0.00126 -0.08466 0.00000 -0.08467 1.85553 A19 1.97548 -0.00812 -0.05725 0.00000 -0.05724 1.91823 A20 1.80291 0.01022 0.12019 0.00000 0.12019 1.92310 A21 1.92991 0.00121 -0.00656 0.00000 -0.00652 1.92339 A22 1.93656 -0.00044 -0.00006 0.00000 -0.00007 1.93649 A23 1.93573 0.00050 -0.02688 0.00000 -0.02686 1.90888 A24 1.87681 -0.00260 -0.02400 0.00000 -0.02398 1.85283 A25 2.09046 0.00794 0.02259 0.00000 0.02260 2.11306 A26 2.00517 0.00471 0.02594 0.00000 0.02598 2.03115 A27 2.18487 -0.01260 -0.04634 0.00000 -0.04630 2.13857 A28 2.14027 0.00838 0.00841 0.00000 0.00841 2.14868 A29 1.97039 0.00425 0.03606 0.00000 0.03607 2.00646 A30 2.16997 -0.01261 -0.04202 0.00000 -0.04201 2.12797 D1 0.04687 0.00480 0.05689 0.00000 0.05689 0.10376 D2 2.20618 0.00129 0.02388 0.00000 0.02387 2.23005 D3 -2.02559 0.00315 -0.01965 0.00000 -0.01967 -2.04525 D4 2.18857 0.00299 0.02263 0.00000 0.02264 2.21121 D5 -1.93531 -0.00052 -0.01038 0.00000 -0.01038 -1.94569 D6 0.11611 0.00133 -0.05392 0.00000 -0.05392 0.06220 D7 -2.05332 0.00142 -0.01570 0.00000 -0.01569 -2.06901 D8 0.10598 -0.00210 -0.04871 0.00000 -0.04870 0.05728 D9 2.15740 -0.00024 -0.09225 0.00000 -0.09224 2.06516 D10 0.33358 0.00155 -0.01412 0.00000 -0.01409 0.31949 D11 -2.88177 0.00136 0.04635 0.00000 0.04637 -2.83540 D12 -1.81101 0.00216 0.01049 0.00000 0.01051 -1.80051 D13 1.25683 0.00196 0.07097 0.00000 0.07096 1.32779 D14 2.42867 0.00241 0.06319 0.00000 0.06319 2.49187 D15 -0.78667 0.00222 0.12366 0.00000 0.12365 -0.66302 D16 -0.67179 0.00048 -0.06051 0.00000 -0.06052 -0.73231 D17 1.37456 0.00115 0.01102 0.00000 0.01100 1.38556 D18 -2.79229 -0.00144 -0.07502 0.00000 -0.07503 -2.86732 D19 -2.82998 0.00200 -0.03302 0.00000 -0.03301 -2.86300 D20 -0.78363 0.00267 0.03851 0.00000 0.03850 -0.74513 D21 1.33270 0.00007 -0.04753 0.00000 -0.04753 1.28518 D22 1.42551 -0.00019 -0.01177 0.00000 -0.01176 1.41375 D23 -2.81132 0.00048 0.05977 0.00000 0.05975 -2.75157 D24 -0.69499 -0.00212 -0.02628 0.00000 -0.02627 -0.72126 D25 0.97512 -0.00239 -0.00819 0.00000 -0.00822 0.96690 D26 3.07073 -0.00070 0.03543 0.00000 0.03543 3.10616 D27 -1.20889 0.00217 0.07082 0.00000 0.07081 -1.13807 D28 -1.06236 -0.00219 -0.09277 0.00000 -0.09279 -1.15515 D29 1.03325 -0.00050 -0.04915 0.00000 -0.04914 0.98411 D30 3.03682 0.00237 -0.01376 0.00000 -0.01376 3.02306 D31 3.08959 -0.00280 0.00966 0.00000 0.00964 3.09923 D32 -1.09798 -0.00111 0.05328 0.00000 0.05329 -1.04470 D33 0.90558 0.00176 0.08867 0.00000 0.08867 0.99426 D34 -0.66971 0.00353 0.08047 0.00000 0.08047 -0.58924 D35 2.54649 0.00338 -0.02399 0.00000 -0.02394 2.52254 D36 -2.68723 -0.00391 -0.03331 0.00000 -0.03333 -2.72056 D37 0.52896 -0.00406 -0.13777 0.00000 -0.13775 0.39121 D38 1.51116 -0.00068 0.01335 0.00000 0.01332 1.52447 D39 -1.55584 -0.00083 -0.09111 0.00000 -0.09110 -1.64693 D40 -0.03219 0.00095 -0.02818 0.00000 -0.02816 -0.06035 D41 -3.09149 0.00031 -0.09623 0.00000 -0.09625 3.09544 D42 3.02659 0.00203 0.08628 0.00000 0.08634 3.11292 D43 -0.03271 0.00139 0.01823 0.00000 0.01825 -0.01447 Item Value Threshold Converged? Maximum Force 0.130103 0.000450 NO RMS Force 0.017033 0.000300 NO Maximum Displacement 0.244800 0.001800 NO RMS Displacement 0.059871 0.001200 NO Predicted change in Energy=-2.449120D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.478111 0.096824 0.114725 2 6 0 0.736080 -1.254477 0.080170 3 6 0 -0.737838 -1.161797 -0.340220 4 6 0 -1.447964 0.037420 0.306162 5 6 0 -0.704957 1.301903 -0.009473 6 6 0 0.628053 1.308460 -0.127945 7 1 0 1.951792 0.218207 1.114115 8 1 0 1.259792 -1.936178 -0.618508 9 1 0 -0.804713 -1.073237 -1.442297 10 1 0 -2.495748 0.095763 -0.045504 11 1 0 -1.308980 2.190940 -0.162042 12 1 0 1.177224 2.208049 -0.397894 13 1 0 -1.498472 -0.094730 1.406034 14 1 0 -1.260574 -2.098575 -0.071566 15 1 0 0.806455 -1.732987 1.075297 16 1 0 2.317516 0.079063 -0.609453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542017 0.000000 3 C 2.588731 1.535497 0.000000 4 C 2.932932 2.547571 1.536297 0.000000 5 C 2.496683 2.935934 2.486020 1.500201 0.000000 6 C 1.499850 2.573642 2.830705 2.472617 1.338280 7 H 1.112605 2.171588 3.354640 3.499115 3.081422 8 H 2.172185 1.107763 2.160471 3.475923 3.836187 9 H 3.000773 2.173660 1.107650 2.168972 2.775649 10 H 3.977087 3.504804 2.181412 1.106763 2.159400 11 H 3.497113 4.013956 3.405700 2.208208 1.085591 12 H 2.193304 3.523101 3.876422 3.478353 2.124753 13 H 3.250264 2.845374 2.183254 1.108934 2.141008 14 H 3.514950 2.173051 1.105885 2.177216 3.446131 15 H 2.173023 1.106437 2.171356 2.967880 3.559726 16 H 1.108760 2.180562 3.308687 3.875425 3.315216 6 7 8 9 10 6 C 0.000000 7 H 2.117464 0.000000 8 H 3.341769 2.849951 0.000000 9 H 3.074543 3.975096 2.384424 0.000000 10 H 3.351949 4.597860 4.308271 2.485395 0.000000 11 H 2.128856 4.019065 4.882628 3.542342 2.410760 12 H 1.087990 2.616409 4.150916 3.973120 4.251665 13 H 2.973911 3.476703 3.885578 3.090593 1.771387 14 H 3.895893 4.134321 2.584137 1.771449 2.518224 15 H 3.275671 2.262843 1.765156 3.060949 3.937647 16 H 2.144190 1.767428 2.275974 3.430705 4.846217 11 12 13 14 15 11 H 0.000000 12 H 2.497425 0.000000 13 H 2.778319 3.964379 0.000000 14 H 4.290742 4.959472 2.501058 0.000000 15 H 4.626367 4.223686 2.847097 2.391978 0.000000 16 H 4.220388 2.424376 4.319046 4.223051 2.899174 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 1.435216 0.377639 0.114950 2 6 0 0.959747 -1.089084 0.093282 3 6 0 -0.501549 -1.279187 -0.338258 4 6 0 -1.429578 -0.226776 0.287361 5 6 0 -0.933694 1.150744 -0.039966 6 6 0 0.375524 1.405585 -0.149495 7 1 0 1.868641 0.597366 1.115825 8 1 0 1.608221 -1.668730 -0.592744 9 1 0 -0.573766 -1.217679 -1.441839 10 1 0 -2.466495 -0.369945 -0.072126 11 1 0 -1.692119 1.908990 -0.208381 12 1 0 0.748935 2.388913 -0.427618 13 1 0 -1.464478 -0.353121 1.388521 14 1 0 -0.842015 -2.294105 -0.060759 15 1 0 1.109412 -1.534207 1.095114 16 1 0 2.269667 0.508984 -0.603235 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6654910 4.5420320 2.5415656 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 146.3008433166 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 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\Exercise 1\Product2 Min PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000022 -0.000070 0.005085 Ang= 0.58 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.985667 -0.000699 0.004139 -0.168649 Ang= -19.42 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) = -0.316759636959E-02 A.U. after 7 cycles NFock= 6 Conv=0.46D-08 -V/T= 0.9999 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 0.000384223 0.000424361 0.000495139 2 6 0.000161354 -0.000129387 -0.000961471 3 6 -0.000217742 -0.000590920 0.000581643 4 6 0.000072025 0.000686935 -0.000128486 5 6 0.001818488 -0.000611175 -0.001501705 6 6 -0.002074211 -0.000354862 0.000131357 7 1 0.000538410 -0.000227772 -0.000277707 8 1 0.000178446 -0.000123547 0.000559689 9 1 0.000123328 0.000268278 0.000088220 10 1 0.000372179 -0.000123728 0.000046548 11 1 -0.000003151 0.000119909 0.000393800 12 1 0.000075669 0.000216363 0.000754289 13 1 -0.000071237 -0.000163946 0.000291426 14 1 0.000064439 0.000059191 -0.000323480 15 1 -0.000553908 0.000579741 0.000265069 16 1 -0.000868312 -0.000029441 -0.000414331 ------------------------------------------------------------------- Cartesian Forces: Max 0.002074211 RMS 0.000592306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001940053 RMS 0.000278366 Search for a local minimum. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 10 12 ITU= 0 0 1 1 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00002 0.00703 0.01264 0.01836 0.02069 Eigenvalues --- 0.02884 0.03031 0.03904 0.04712 0.04875 Eigenvalues --- 0.05462 0.05867 0.07281 0.08153 0.08332 Eigenvalues --- 0.08639 0.09371 0.09805 0.10088 0.11840 Eigenvalues --- 0.12523 0.15984 0.16269 0.19262 0.19965 Eigenvalues --- 0.21915 0.26372 0.27264 0.27750 0.30678 Eigenvalues --- 0.31159 0.31284 0.31508 0.31992 0.32129 Eigenvalues --- 0.32397 0.32530 0.33974 0.35446 0.36941 Eigenvalues --- 0.41482 0.86119 RFO step: Lambda=-9.24233720D-04 EMin= 1.77480793D-05 Quartic linear search produced a step of -0.00811. Iteration 1 RMS(Cart)= 0.09092442 RMS(Int)= 0.01114271 Iteration 2 RMS(Cart)= 0.01150180 RMS(Int)= 0.00158385 Iteration 3 RMS(Cart)= 0.00010580 RMS(Int)= 0.00158098 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00158098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91399 -0.00010 -0.00002 -0.00041 -0.00194 2.91205 R2 2.83431 -0.00017 -0.00001 0.00061 0.00047 2.83478 R3 2.10252 -0.00005 0.00000 0.00139 0.00140 2.10391 R4 2.09525 -0.00039 0.00001 -0.00187 -0.00186 2.09339 R5 2.90167 -0.00032 -0.00002 -0.00474 -0.00604 2.89563 R6 2.09337 -0.00019 0.00001 -0.00007 -0.00006 2.09331 R7 2.09086 -0.00005 -0.00001 0.00042 0.00041 2.09127 R8 2.90318 -0.00020 0.00000 -0.00170 -0.00120 2.90198 R9 2.09316 -0.00007 0.00000 0.00010 0.00010 2.09326 R10 2.08982 -0.00016 0.00001 0.00023 0.00024 2.09006 R11 2.83497 -0.00027 0.00000 0.00238 0.00381 2.83878 R12 2.09148 -0.00037 0.00000 -0.00380 -0.00380 2.08768 R13 2.09558 0.00031 -0.00001 0.00305 0.00304 2.09862 R14 2.52898 -0.00194 -0.00003 0.00493 0.00605 2.53503 R15 2.05147 0.00004 -0.00001 0.00233 0.00232 2.05379 R16 2.05600 0.00003 -0.00001 0.00311 0.00310 2.05910 A1 2.01703 -0.00010 0.00000 -0.00183 -0.00849 2.00854 A2 1.89716 -0.00006 0.00000 -0.00489 -0.00335 1.89381 A3 1.91307 -0.00005 0.00000 0.01139 0.01363 1.92670 A4 1.87391 0.00017 0.00000 0.00241 0.00485 1.87876 A5 1.91382 -0.00001 0.00000 -0.00082 0.00093 1.91475 A6 1.84016 0.00008 -0.00001 -0.00716 -0.00798 1.83217 A7 1.99890 -0.00004 -0.00001 -0.02082 -0.02838 1.97053 A8 1.90277 0.00005 0.00000 0.00579 0.00821 1.91098 A9 1.90522 -0.00009 0.00000 0.00704 0.00928 1.91450 A10 1.89470 0.00010 0.00000 0.00931 0.01206 1.90676 A11 1.91070 -0.00008 0.00001 0.00540 0.00729 1.91799 A12 1.84528 0.00007 -0.00001 -0.00566 -0.00688 1.83840 A13 1.95586 -0.00023 0.00001 -0.02275 -0.02739 1.92847 A14 1.91260 -0.00004 0.00000 0.01087 0.01175 1.92435 A15 1.91356 0.00017 0.00000 0.01068 0.01274 1.92629 A16 1.90531 -0.00001 0.00000 0.00947 0.01085 1.91616 A17 1.91827 0.00016 0.00000 0.00971 0.01131 1.92958 A18 1.85553 -0.00003 -0.00001 -0.01761 -0.01843 1.83709 A19 1.91823 0.00003 -0.00001 -0.00719 -0.00854 1.90969 A20 1.92310 -0.00010 0.00002 0.01534 0.01584 1.93894 A21 1.92339 -0.00008 0.00000 -0.00649 -0.00632 1.91707 A22 1.93649 0.00004 0.00000 0.00502 0.00600 1.94249 A23 1.90888 0.00009 0.00000 -0.00541 -0.00569 1.90319 A24 1.85283 0.00002 0.00000 -0.00124 -0.00138 1.85145 A25 2.11306 0.00021 0.00000 0.00728 0.00551 2.11857 A26 2.03115 -0.00011 0.00000 -0.00352 -0.00278 2.02837 A27 2.13857 -0.00009 -0.00001 -0.00448 -0.00376 2.13481 A28 2.14868 0.00019 0.00000 0.01192 0.00857 2.15724 A29 2.00646 -0.00010 0.00000 -0.00649 -0.00499 2.00147 A30 2.12797 -0.00010 -0.00001 -0.00509 -0.00361 2.12436 D1 0.10376 0.00010 0.00001 0.23432 0.23326 0.33702 D2 2.23005 0.00024 0.00000 0.23641 0.23540 2.46545 D3 -2.04525 0.00031 0.00000 0.23665 0.23683 -1.80842 D4 2.21121 0.00021 0.00000 0.23251 0.23133 2.44253 D5 -1.94569 0.00035 0.00000 0.23460 0.23347 -1.71222 D6 0.06220 0.00041 -0.00001 0.23484 0.23490 0.29709 D7 -2.06901 0.00024 0.00000 0.22742 0.22727 -1.84174 D8 0.05728 0.00038 -0.00001 0.22951 0.22942 0.28669 D9 2.06516 0.00044 -0.00001 0.22975 0.23084 2.29600 D10 0.31949 -0.00013 0.00000 -0.15437 -0.15486 0.16463 D11 -2.83540 -0.00031 0.00001 -0.12583 -0.12587 -2.96127 D12 -1.80051 -0.00012 0.00000 -0.14867 -0.14860 -1.94911 D13 1.32779 -0.00029 0.00001 -0.12014 -0.11960 1.20818 D14 2.49187 -0.00029 0.00001 -0.14113 -0.14226 2.34961 D15 -0.66302 -0.00047 0.00002 -0.11259 -0.11326 -0.77628 D16 -0.73231 0.00016 -0.00001 -0.18686 -0.18612 -0.91843 D17 1.38556 -0.00004 0.00000 -0.18244 -0.18262 1.20294 D18 -2.86732 -0.00001 -0.00001 -0.19133 -0.19072 -3.05803 D19 -2.86300 0.00005 0.00000 -0.18712 -0.18624 -3.04923 D20 -0.74513 -0.00015 0.00001 -0.18271 -0.18273 -0.92787 D21 1.28518 -0.00012 -0.00001 -0.19160 -0.19083 1.09435 D22 1.41375 -0.00005 0.00000 -0.18837 -0.18869 1.22506 D23 -2.75157 -0.00025 0.00001 -0.18396 -0.18518 -2.93675 D24 -0.72126 -0.00022 0.00000 -0.19285 -0.19328 -0.91454 D25 0.96690 -0.00011 0.00000 0.04102 0.03955 1.00645 D26 3.10616 -0.00011 0.00000 0.05271 0.05191 -3.12511 D27 -1.13807 -0.00019 0.00001 0.05650 0.05589 -1.08219 D28 -1.15515 0.00010 -0.00001 0.03571 0.03540 -1.11976 D29 0.98411 0.00011 -0.00001 0.04741 0.04776 1.03187 D30 3.02306 0.00002 0.00000 0.05119 0.05174 3.07480 D31 3.09923 0.00006 0.00000 0.04599 0.04490 -3.13906 D32 -1.04470 0.00006 0.00001 0.05768 0.05726 -0.98743 D33 0.99426 -0.00002 0.00001 0.06147 0.06124 1.05550 D34 -0.58924 -0.00017 0.00001 0.05249 0.05284 -0.53639 D35 2.52254 0.00017 0.00000 0.02592 0.02629 2.54883 D36 -2.72056 -0.00009 0.00000 0.03466 0.03465 -2.68591 D37 0.39121 0.00025 -0.00002 0.00809 0.00809 0.39931 D38 1.52447 -0.00019 0.00000 0.03650 0.03628 1.56076 D39 -1.64693 0.00015 -0.00001 0.00994 0.00973 -1.63721 D40 -0.06035 0.00017 0.00000 0.00449 0.00488 -0.05547 D41 3.09544 0.00036 -0.00001 -0.02600 -0.02609 3.06935 D42 3.11292 -0.00019 0.00001 0.03268 0.03304 -3.13722 D43 -0.01447 0.00000 0.00000 0.00220 0.00207 -0.01240 Item Value Threshold Converged? Maximum Force 0.001940 0.000450 NO RMS Force 0.000278 0.000300 YES Maximum Displacement 0.391620 0.001800 NO RMS Displacement 0.098303 0.001200 NO Predicted change in Energy=-8.790383D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.485415 0.087802 0.051514 2 6 0 0.718621 -1.245119 0.151554 3 6 0 -0.716184 -1.148843 -0.377608 4 6 0 -1.458958 0.016768 0.291636 5 6 0 -0.710013 1.294946 0.042620 6 6 0 0.624297 1.307313 -0.095361 7 1 0 2.095557 0.214621 0.974106 8 1 0 1.263663 -2.028205 -0.411271 9 1 0 -0.711129 -1.008786 -1.476411 10 1 0 -2.500420 0.084873 -0.070576 11 1 0 -1.314313 2.190932 -0.072285 12 1 0 1.166278 2.219915 -0.341750 13 1 0 -1.524819 -0.157237 1.386484 14 1 0 -1.253719 -2.100443 -0.207957 15 1 0 0.709950 -1.592399 1.202270 16 1 0 2.221552 0.048509 -0.775364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540993 0.000000 3 C 2.561343 1.532302 0.000000 4 C 2.955002 2.520681 1.535660 0.000000 5 C 2.505429 2.916297 2.479664 1.502220 0.000000 6 C 1.500101 2.566082 2.812341 2.480972 1.341482 7 H 1.113343 2.168729 3.404711 3.624843 3.147378 8 H 2.177345 1.107730 2.166611 3.476875 3.891625 9 H 2.891689 2.179520 1.107705 2.176465 2.759463 10 H 3.987706 3.490050 2.190850 1.104753 2.163943 11 H 3.503849 3.998671 3.406623 2.209151 1.086818 12 H 2.191440 3.528485 3.859208 3.485240 2.126917 13 H 3.302075 2.782366 2.179264 1.110545 2.139793 14 H 3.515479 2.179668 1.106013 2.185017 3.447763 15 H 2.179143 1.106654 2.174078 2.850059 3.420210 16 H 1.107776 2.188939 3.197211 3.832186 3.288886 6 7 8 9 10 6 C 0.000000 7 H 2.121872 0.000000 8 H 3.410905 2.764342 0.000000 9 H 3.009149 3.921638 2.464455 0.000000 10 H 3.355419 4.714998 4.330068 2.524683 0.000000 11 H 2.130616 4.077738 4.956005 3.545926 2.417093 12 H 1.089630 2.572205 4.249805 3.903412 4.251661 13 H 2.993238 3.662712 3.808947 3.095706 1.770153 14 H 3.892611 4.239628 2.526611 1.759287 2.519671 15 H 3.177973 2.288512 1.760693 3.087944 3.839252 16 H 2.144345 1.761849 2.315785 3.195303 4.774418 11 12 13 14 15 11 H 0.000000 12 H 2.495353 0.000000 13 H 2.772403 3.984928 0.000000 14 H 4.293946 4.953764 2.528198 0.000000 15 H 4.476128 4.138354 2.662295 2.470393 0.000000 16 H 4.193642 2.452881 4.330267 4.125222 2.981369 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 1.460249 0.305903 0.054051 2 6 0 0.890185 -1.120972 0.171162 3 6 0 -0.535982 -1.240149 -0.376371 4 6 0 -1.446968 -0.181072 0.261368 5 6 0 -0.884631 1.186450 -0.003820 6 6 0 0.436085 1.387003 -0.126541 7 1 0 2.032831 0.534896 0.981006 8 1 0 1.549374 -1.827902 -0.369935 9 1 0 -0.535301 -1.120211 -1.477563 10 1 0 -2.482218 -0.268951 -0.114150 11 1 0 -1.608917 1.984677 -0.143167 12 1 0 0.845734 2.363222 -0.384374 13 1 0 -1.502924 -0.343367 1.358564 14 1 0 -0.934569 -2.255677 -0.194444 15 1 0 0.916185 -1.447337 1.228278 16 1 0 2.206172 0.357670 -0.763315 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6964480 4.5408322 2.5560525 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 146.4189717151 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: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\Exercise 1\Product2 Min PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999758 0.000152 0.002570 0.021864 Ang= 2.52 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) = -0.390586683500E-02 A.U. after 13 cycles NFock= 12 Conv=0.22D-08 -V/T= 0.9998 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 0.001215030 0.000613453 0.003389200 2 6 0.001897256 -0.001020328 -0.002373959 3 6 -0.002615297 -0.002706699 -0.000174361 4 6 0.001628777 0.001950011 0.001546547 5 6 0.004425481 -0.000706375 -0.003923689 6 6 -0.005606445 0.000101961 -0.000795723 7 1 0.000440202 -0.000183431 -0.000495566 8 1 0.000170833 0.000481946 0.000228760 9 1 0.000752245 0.001005720 0.000288783 10 1 0.000420311 -0.000184345 -0.000817932 11 1 0.000501592 -0.000237186 0.001465760 12 1 -0.000336355 -0.000165938 0.001784138 13 1 -0.000764363 -0.000047884 -0.000062052 14 1 0.000304434 0.000401966 0.001059545 15 1 -0.000908350 0.001081726 0.000138693 16 1 -0.001525352 -0.000384595 -0.001258145 ------------------------------------------------------------------- Cartesian Forces: Max 0.005606445 RMS 0.001654293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005361120 RMS 0.000726718 Search for a local minimum. Step number 13 out of a maximum of 99 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 12 13 DE= -7.38D-04 DEPred=-8.79D-04 R= 8.40D-01 TightC=F SS= 1.41D+00 RLast= 9.73D-01 DXNew= 4.0363D+00 2.9188D+00 Trust test= 8.40D-01 RLast= 9.73D-01 DXMaxT set to 2.92D+00 ITU= 1 0 0 1 1 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00039 0.00741 0.01222 0.01795 0.02019 Eigenvalues --- 0.02902 0.03020 0.03960 0.04716 0.04864 Eigenvalues --- 0.05430 0.05929 0.07293 0.07991 0.08369 Eigenvalues --- 0.08617 0.09262 0.09778 0.10083 0.11757 Eigenvalues --- 0.12409 0.15972 0.16259 0.18865 0.19422 Eigenvalues --- 0.21802 0.26189 0.27418 0.27537 0.30683 Eigenvalues --- 0.31279 0.31348 0.31540 0.31978 0.32025 Eigenvalues --- 0.32358 0.32550 0.33933 0.35446 0.36916 Eigenvalues --- 0.41610 0.85578 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-9.64568726D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.86835 -0.86835 Iteration 1 RMS(Cart)= 0.10422628 RMS(Int)= 0.05585757 Iteration 2 RMS(Cart)= 0.05404142 RMS(Int)= 0.00534978 Iteration 3 RMS(Cart)= 0.00209572 RMS(Int)= 0.00503819 Iteration 4 RMS(Cart)= 0.00000249 RMS(Int)= 0.00503819 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00503819 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91205 -0.00036 -0.00168 -0.00007 -0.00672 2.90534 R2 2.83478 0.00041 0.00041 0.00424 0.00349 2.83827 R3 2.10391 -0.00019 0.00121 -0.00071 0.00050 2.10441 R4 2.09339 -0.00006 -0.00161 -0.00349 -0.00510 2.08829 R5 2.89563 0.00023 -0.00524 0.00468 -0.00413 2.89150 R6 2.09331 -0.00037 -0.00005 -0.00524 -0.00529 2.08802 R7 2.09127 -0.00020 0.00036 -0.00050 -0.00014 2.09113 R8 2.90198 -0.00004 -0.00105 0.00435 0.00478 2.90676 R9 2.09326 -0.00016 0.00009 -0.00184 -0.00175 2.09151 R10 2.09006 -0.00033 0.00021 -0.00518 -0.00497 2.08509 R11 2.83878 -0.00081 0.00331 0.00084 0.00930 2.84809 R12 2.08768 -0.00014 -0.00330 -0.00292 -0.00622 2.08147 R13 2.09862 -0.00001 0.00264 0.00414 0.00678 2.10540 R14 2.53503 -0.00536 0.00525 -0.00221 0.00663 2.54166 R15 2.05379 -0.00063 0.00201 0.00185 0.00386 2.05765 R16 2.05910 -0.00071 0.00269 0.00176 0.00446 2.06356 A1 2.00854 -0.00025 -0.00737 -0.00910 -0.03806 1.97048 A2 1.89381 0.00008 -0.00291 -0.00047 0.00288 1.89669 A3 1.92670 -0.00041 0.01183 0.00119 0.01919 1.94589 A4 1.87876 0.00034 0.00422 0.01327 0.02559 1.90435 A5 1.91475 -0.00006 0.00080 -0.00274 0.00382 1.91857 A6 1.83217 0.00039 -0.00693 -0.00107 -0.01080 1.82137 A7 1.97053 -0.00025 -0.02464 -0.01182 -0.05943 1.91110 A8 1.91098 0.00026 0.00713 0.00507 0.02060 1.93157 A9 1.91450 -0.00039 0.00806 -0.00226 0.01166 1.92616 A10 1.90676 0.00026 0.01047 0.01343 0.03271 1.93947 A11 1.91799 -0.00018 0.00633 -0.00215 0.00934 1.92733 A12 1.83840 0.00034 -0.00597 -0.00139 -0.01127 1.82713 A13 1.92847 -0.00045 -0.02378 -0.00944 -0.04603 1.88245 A14 1.92435 -0.00038 0.01021 0.00032 0.01270 1.93705 A15 1.92629 0.00026 0.01106 0.00938 0.02656 1.95286 A16 1.91616 -0.00027 0.00942 0.00333 0.01584 1.93199 A17 1.92958 0.00030 0.00982 0.00774 0.02286 1.95244 A18 1.83709 0.00058 -0.01601 -0.01120 -0.02955 1.80755 A19 1.90969 0.00011 -0.00742 0.00682 -0.00492 1.90477 A20 1.93894 -0.00052 0.01375 0.00772 0.02281 1.96174 A21 1.91707 0.00020 -0.00549 -0.00758 -0.01237 1.90470 A22 1.94249 0.00004 0.00521 0.00327 0.01151 1.95400 A23 1.90319 0.00012 -0.00494 -0.00716 -0.01299 1.89020 A24 1.85145 0.00006 -0.00120 -0.00393 -0.00551 1.84594 A25 2.11857 0.00058 0.00478 0.00867 0.00763 2.12620 A26 2.02837 -0.00019 -0.00242 -0.00219 -0.00186 2.02651 A27 2.13481 -0.00034 -0.00327 -0.00647 -0.00712 2.12769 A28 2.15724 0.00066 0.00744 0.00845 0.00324 2.16049 A29 2.00147 -0.00013 -0.00433 -0.00199 -0.00080 2.00068 A30 2.12436 -0.00052 -0.00313 -0.00681 -0.00429 2.12006 D1 0.33702 -0.00037 0.20255 0.14559 0.34346 0.68048 D2 2.46545 -0.00002 0.20441 0.15839 0.35887 2.82432 D3 -1.80842 0.00032 0.20565 0.15831 0.36381 -1.44461 D4 2.44253 -0.00004 0.20087 0.15629 0.35316 2.79569 D5 -1.71222 0.00031 0.20273 0.16910 0.36857 -1.34365 D6 0.29709 0.00065 0.20397 0.16901 0.37351 0.67060 D7 -1.84174 0.00025 0.19735 0.15539 0.35228 -1.48946 D8 0.28669 0.00060 0.19921 0.16819 0.36769 0.65439 D9 2.29600 0.00094 0.20045 0.16811 0.37263 2.66863 D10 0.16463 0.00004 -0.13447 -0.12990 -0.26375 -0.09912 D11 -2.96127 -0.00041 -0.10930 -0.10522 -0.21296 3.10896 D12 -1.94911 -0.00015 -0.12904 -0.13316 -0.26088 -2.20998 D13 1.20818 -0.00060 -0.10386 -0.10848 -0.21009 0.99810 D14 2.34961 -0.00076 -0.12353 -0.13756 -0.26391 2.08570 D15 -0.77628 -0.00121 -0.09835 -0.11288 -0.21312 -0.98940 D16 -0.91843 0.00102 -0.16162 -0.07795 -0.23582 -1.15425 D17 1.20294 0.00013 -0.15858 -0.07979 -0.23812 0.96482 D18 -3.05803 0.00076 -0.16561 -0.08772 -0.25075 2.97440 D19 -3.04923 0.00067 -0.16172 -0.08607 -0.24417 2.98978 D20 -0.92787 -0.00022 -0.15868 -0.08791 -0.24646 -1.17433 D21 1.09435 0.00041 -0.16571 -0.09584 -0.25909 0.83525 D22 1.22506 0.00021 -0.16385 -0.09077 -0.25493 0.97013 D23 -2.93675 -0.00068 -0.16081 -0.09262 -0.25722 3.08921 D24 -0.91454 -0.00005 -0.16783 -0.10054 -0.26985 -1.18439 D25 1.00645 -0.00039 0.03434 -0.02099 0.00836 1.01480 D26 -3.12511 -0.00061 0.04508 -0.00692 0.03533 -3.08978 D27 -1.08219 -0.00073 0.04853 -0.01178 0.03446 -1.04773 D28 -1.11976 0.00056 0.03074 -0.01742 0.01235 -1.10741 D29 1.03187 0.00034 0.04147 -0.00335 0.03932 1.07119 D30 3.07480 0.00022 0.04492 -0.00822 0.03844 3.11324 D31 -3.13906 -0.00017 0.03899 -0.01027 0.02546 -3.11360 D32 -0.98743 -0.00039 0.04973 0.00381 0.05243 -0.93500 D33 1.05550 -0.00050 0.05318 -0.00106 0.05156 1.10705 D34 -0.53639 -0.00050 0.04589 0.04370 0.09017 -0.44622 D35 2.54883 0.00037 0.02283 0.04357 0.06776 2.61658 D36 -2.68591 0.00005 0.03009 0.02696 0.05658 -2.62934 D37 0.39931 0.00092 0.00703 0.02682 0.03416 0.43347 D38 1.56076 -0.00012 0.03151 0.03422 0.06462 1.62538 D39 -1.63721 0.00075 0.00845 0.03409 0.04221 -1.59500 D40 -0.05547 0.00039 0.00424 0.02992 0.03625 -0.01922 D41 3.06935 0.00089 -0.02266 0.00361 -0.01784 3.05151 D42 -3.13722 -0.00054 0.02869 0.02988 0.05976 -3.07746 D43 -0.01240 -0.00004 0.00180 0.00358 0.00566 -0.00674 Item Value Threshold Converged? Maximum Force 0.005361 0.000450 NO RMS Force 0.000727 0.000300 NO Maximum Displacement 0.623403 0.001800 NO RMS Displacement 0.151660 0.001200 NO Predicted change in Energy=-6.676542D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.485589 0.067733 -0.047872 2 6 0 0.695020 -1.215971 0.253502 3 6 0 -0.676181 -1.141625 -0.421428 4 6 0 -1.473269 -0.012152 0.253084 5 6 0 -0.708585 1.279761 0.120047 6 6 0 0.628259 1.300762 -0.026256 7 1 0 2.295612 0.173562 0.708952 8 1 0 1.255877 -2.107131 -0.081380 9 1 0 -0.573796 -0.953563 -1.507297 10 1 0 -2.497615 0.072955 -0.142761 11 1 0 -1.307063 2.188166 0.072691 12 1 0 1.167581 2.233247 -0.205253 13 1 0 -1.585913 -0.241937 1.337427 14 1 0 -1.210357 -2.105970 -0.375033 15 1 0 0.581001 -1.350395 1.345951 16 1 0 2.019616 -0.002795 -1.012773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537439 0.000000 3 C 2.505063 1.530114 0.000000 4 C 2.975196 2.480052 1.538189 0.000000 5 C 2.512291 2.866461 2.481402 1.507143 0.000000 6 C 1.501946 2.533113 2.796958 2.493630 1.344990 7 H 1.113607 2.167978 3.440789 3.800890 3.255102 8 H 2.187218 1.104931 2.186477 3.456738 3.920551 9 H 2.722873 2.186130 1.106779 2.189577 2.766614 10 H 3.984337 3.465729 2.206918 1.101464 2.173954 11 H 3.508514 3.953375 3.424861 2.213948 1.088860 12 H 2.194390 3.511534 3.851747 3.496566 2.129543 13 H 3.383648 2.706713 2.175000 1.114132 2.137121 14 H 3.478526 2.194907 1.103385 2.201755 3.458331 15 H 2.184516 1.106579 2.178927 2.684265 3.175468 16 H 1.105077 2.197681 2.985623 3.715202 3.220453 6 7 8 9 10 6 C 0.000000 7 H 2.142704 0.000000 8 H 3.465642 2.628161 0.000000 9 H 2.953032 3.796798 2.590687 0.000000 10 H 3.360383 4.869350 4.341112 2.572310 0.000000 11 H 2.131372 4.176449 5.004195 3.592284 2.436791 12 H 1.091988 2.520026 4.343043 3.857910 4.254930 13 H 3.023592 3.953968 3.683441 3.102136 1.766724 14 H 3.886898 4.320082 2.483656 1.736454 2.541397 15 H 2.985602 2.380778 1.750823 3.103556 3.704061 16 H 2.146707 1.752602 2.424668 2.806119 4.600874 11 12 13 14 15 11 H 0.000000 12 H 2.490611 0.000000 13 H 2.753673 4.011001 0.000000 14 H 4.318496 4.950982 2.558941 0.000000 15 H 4.208015 3.948773 2.433982 2.596468 0.000000 16 H 4.128600 2.525459 4.310508 3.906761 3.073959 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 1.480224 0.185404 -0.042232 2 6 0 0.780294 -1.142310 0.290924 3 6 0 -0.577567 -1.194365 -0.412464 4 6 0 -1.470508 -0.104473 0.204640 5 6 0 -0.800673 1.235423 0.038877 6 6 0 0.533842 1.350988 -0.082427 7 1 0 2.263470 0.378014 0.725588 8 1 0 1.412668 -2.000365 -0.000138 9 1 0 -0.465646 -1.037577 -1.502350 10 1 0 -2.489443 -0.110074 -0.213644 11 1 0 -1.463472 2.094383 -0.053325 12 1 0 1.006555 2.314241 -0.285216 13 1 0 -1.589542 -0.303662 1.294340 14 1 0 -1.039896 -2.193658 -0.340892 15 1 0 0.652664 -1.246280 1.385190 16 1 0 2.038972 0.120970 -0.993465 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7478507 4.5489685 2.5937641 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 146.7059488683 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: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\Exercise 1\Product2 Min PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999419 0.003769 0.005187 0.033480 Ang= 3.91 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) = -0.356308803470E-02 A.U. after 13 cycles NFock= 12 Conv=0.28D-08 -V/T= 0.9998 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 0.003496295 0.001744720 0.008827721 2 6 0.003871532 -0.002838814 -0.004347121 3 6 -0.006027558 -0.003763562 -0.000170707 4 6 0.004003647 0.002889912 0.003660933 5 6 0.006049951 -0.001290370 -0.006821688 6 6 -0.007993783 0.001533952 -0.003130043 7 1 -0.000623283 0.000622365 -0.000510252 8 1 0.000154124 0.000654745 -0.001651237 9 1 0.001123430 0.002180197 0.000238625 10 1 0.000692685 0.000041842 -0.002363935 11 1 0.000928735 -0.001344681 0.002842894 12 1 -0.000818316 -0.001265511 0.003016486 13 1 -0.001729136 0.000272252 -0.001088979 14 1 -0.000364925 0.000126263 0.003732006 15 1 -0.000598811 0.001249976 0.000141959 16 1 -0.002164586 -0.000813288 -0.002376660 ------------------------------------------------------------------- Cartesian Forces: Max 0.008827721 RMS 0.003075600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007647597 RMS 0.001331179 Search for a local minimum. Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 13 DE= 3.43D-04 DEPred=-6.68D-04 R=-5.13D-01 Trust test=-5.13D-01 RLast= 1.46D+00 DXMaxT set to 1.46D+00 ITU= -1 1 0 0 1 1 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.53898. Iteration 1 RMS(Cart)= 0.08287554 RMS(Int)= 0.00386645 Iteration 2 RMS(Cart)= 0.00477126 RMS(Int)= 0.00091889 Iteration 3 RMS(Cart)= 0.00000625 RMS(Int)= 0.00091886 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00091886 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90534 0.00027 0.00362 0.00000 0.00451 2.90984 R2 2.83827 0.00075 -0.00188 0.00000 -0.00165 2.83661 R3 2.10441 -0.00074 -0.00027 0.00000 -0.00027 2.10414 R4 2.08829 0.00108 0.00275 0.00000 0.00275 2.09104 R5 2.89150 0.00144 0.00223 0.00000 0.00278 2.89428 R6 2.08802 0.00005 0.00285 0.00000 0.00285 2.09087 R7 2.09113 0.00005 0.00008 0.00000 0.00008 2.09121 R8 2.90676 -0.00134 -0.00258 0.00000 -0.00285 2.90391 R9 2.09151 0.00024 0.00094 0.00000 0.00094 2.09245 R10 2.08509 0.00022 0.00268 0.00000 0.00268 2.08777 R11 2.84809 -0.00212 -0.00501 0.00000 -0.00590 2.84219 R12 2.08147 0.00021 0.00335 0.00000 0.00335 2.08482 R13 2.10540 -0.00094 -0.00365 0.00000 -0.00365 2.10175 R14 2.54166 -0.00765 -0.00357 0.00000 -0.00416 2.53750 R15 2.05765 -0.00176 -0.00208 0.00000 -0.00208 2.05557 R16 2.06356 -0.00198 -0.00240 0.00000 -0.00240 2.06116 A1 1.97048 -0.00037 0.02052 0.00000 0.02454 1.99502 A2 1.89669 0.00056 -0.00155 0.00000 -0.00275 1.89394 A3 1.94589 -0.00080 -0.01034 0.00000 -0.01149 1.93441 A4 1.90435 0.00057 -0.01379 0.00000 -0.01519 1.88916 A5 1.91857 -0.00071 -0.00206 0.00000 -0.00325 1.91532 A6 1.82137 0.00090 0.00582 0.00000 0.00637 1.82774 A7 1.91110 0.00001 0.03203 0.00000 0.03627 1.94737 A8 1.93157 0.00073 -0.01110 0.00000 -0.01267 1.91890 A9 1.92616 -0.00134 -0.00629 0.00000 -0.00737 1.91879 A10 1.93947 0.00033 -0.01763 0.00000 -0.01917 1.92030 A11 1.92733 -0.00059 -0.00504 0.00000 -0.00608 1.92126 A12 1.82713 0.00086 0.00607 0.00000 0.00684 1.83397 A13 1.88245 -0.00003 0.02481 0.00000 0.02705 1.90950 A14 1.93705 -0.00090 -0.00685 0.00000 -0.00723 1.92982 A15 1.95286 0.00032 -0.01432 0.00000 -0.01541 1.93745 A16 1.93199 -0.00129 -0.00854 0.00000 -0.00909 1.92290 A17 1.95244 0.00021 -0.01232 0.00000 -0.01325 1.93919 A18 1.80755 0.00167 0.01593 0.00000 0.01635 1.82390 A19 1.90477 0.00031 0.00265 0.00000 0.00341 1.90817 A20 1.96174 -0.00118 -0.01229 0.00000 -0.01255 1.94919 A21 1.90470 0.00068 0.00667 0.00000 0.00659 1.91129 A22 1.95400 0.00006 -0.00620 0.00000 -0.00672 1.94728 A23 1.89020 0.00000 0.00700 0.00000 0.00716 1.89736 A24 1.84594 0.00019 0.00297 0.00000 0.00303 1.84897 A25 2.12620 0.00160 -0.00411 0.00000 -0.00298 2.12322 A26 2.02651 -0.00097 0.00100 0.00000 0.00045 2.02696 A27 2.12769 -0.00051 0.00384 0.00000 0.00331 2.13100 A28 2.16049 0.00068 -0.00175 0.00000 0.00060 2.16108 A29 2.00068 -0.00004 0.00043 0.00000 -0.00059 2.00009 A30 2.12006 -0.00060 0.00231 0.00000 0.00128 2.12134 D1 0.68048 -0.00217 -0.18512 0.00000 -0.18456 0.49592 D2 2.82432 -0.00126 -0.19343 0.00000 -0.19282 2.63150 D3 -1.44461 -0.00058 -0.19609 0.00000 -0.19618 -1.64079 D4 2.79569 -0.00129 -0.19035 0.00000 -0.18977 2.60592 D5 -1.34365 -0.00039 -0.19865 0.00000 -0.19803 -1.54168 D6 0.67060 0.00030 -0.20131 0.00000 -0.20139 0.46921 D7 -1.48946 -0.00031 -0.18987 0.00000 -0.18996 -1.67942 D8 0.65439 0.00059 -0.19818 0.00000 -0.19823 0.45616 D9 2.66863 0.00128 -0.20084 0.00000 -0.20158 2.46705 D10 -0.09912 0.00044 0.14215 0.00000 0.14211 0.04299 D11 3.10896 -0.00026 0.11478 0.00000 0.11455 -3.05968 D12 -2.20998 -0.00043 0.14061 0.00000 0.14032 -2.06967 D13 0.99810 -0.00113 0.11323 0.00000 0.11276 1.11086 D14 2.08570 -0.00143 0.14224 0.00000 0.14273 2.22843 D15 -0.98940 -0.00214 0.11487 0.00000 0.11517 -0.87423 D16 -1.15425 0.00285 0.12710 0.00000 0.12658 -1.02767 D17 0.96482 0.00070 0.12834 0.00000 0.12839 1.09320 D18 2.97440 0.00241 0.13515 0.00000 0.13478 3.10919 D19 2.98978 0.00171 0.13160 0.00000 0.13095 3.12074 D20 -1.17433 -0.00045 0.13284 0.00000 0.13276 -1.04157 D21 0.83525 0.00126 0.13965 0.00000 0.13916 0.97441 D22 0.97013 0.00081 0.13740 0.00000 0.13749 1.10762 D23 3.08921 -0.00135 0.13864 0.00000 0.13929 -3.05468 D24 -1.18439 0.00036 0.14545 0.00000 0.14569 -1.03870 D25 1.01480 -0.00106 -0.00450 0.00000 -0.00363 1.01117 D26 -3.08978 -0.00160 -0.01904 0.00000 -0.01857 -3.10836 D27 -1.04773 -0.00163 -0.01857 0.00000 -0.01819 -1.06592 D28 -1.10741 0.00085 -0.00665 0.00000 -0.00647 -1.11388 D29 1.07119 0.00032 -0.02119 0.00000 -0.02141 1.04978 D30 3.11324 0.00028 -0.02072 0.00000 -0.02103 3.09222 D31 -3.11360 -0.00055 -0.01372 0.00000 -0.01313 -3.12673 D32 -0.93500 -0.00108 -0.02826 0.00000 -0.02807 -0.96307 D33 1.10705 -0.00112 -0.02779 0.00000 -0.02768 1.07937 D34 -0.44622 -0.00099 -0.04860 0.00000 -0.04876 -0.49498 D35 2.61658 0.00062 -0.03652 0.00000 -0.03682 2.57977 D36 -2.62934 0.00027 -0.03049 0.00000 -0.03043 -2.65976 D37 0.43347 0.00188 -0.01841 0.00000 -0.01849 0.41498 D38 1.62538 0.00000 -0.03483 0.00000 -0.03466 1.59072 D39 -1.59500 0.00161 -0.02275 0.00000 -0.02272 -1.61772 D40 -0.01922 0.00082 -0.01954 0.00000 -0.01997 -0.03919 D41 3.05151 0.00159 0.00962 0.00000 0.00936 3.06087 D42 -3.07746 -0.00088 -0.03221 0.00000 -0.03247 -3.10993 D43 -0.00674 -0.00010 -0.00305 0.00000 -0.00314 -0.00988 Item Value Threshold Converged? Maximum Force 0.007648 0.000450 NO RMS Force 0.001331 0.000300 NO Maximum Displacement 0.344961 0.001800 NO RMS Displacement 0.082521 0.001200 NO Predicted change in Energy=-5.204788D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.488056 0.079910 0.006415 2 6 0 0.708509 -1.234143 0.197803 3 6 0 -0.699616 -1.145558 -0.398088 4 6 0 -1.467008 0.003788 0.273851 5 6 0 -0.710423 1.288871 0.078346 6 6 0 0.624773 1.305922 -0.063207 7 1 0 2.194697 0.199158 0.858613 8 1 0 1.263248 -2.072761 -0.263926 9 1 0 -0.649543 -0.983028 -1.492227 10 1 0 -2.500489 0.079951 -0.104630 11 1 0 -1.312156 2.191107 -0.005966 12 1 0 1.163973 2.229184 -0.278879 13 1 0 -1.555095 -0.196006 1.364406 14 1 0 -1.238493 -2.103379 -0.285056 15 1 0 0.650536 -1.485212 1.274004 16 1 0 2.134808 0.026844 -0.889860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539823 0.000000 3 C 2.539942 1.531585 0.000000 4 C 2.968118 2.504223 1.536681 0.000000 5 C 2.509994 2.897108 2.480635 1.504022 0.000000 6 C 1.501070 2.554812 2.806404 2.486907 1.342787 7 H 1.113464 2.167896 3.429958 3.713247 3.199378 8 H 2.181195 1.106440 2.174981 3.472112 3.913195 9 H 2.818704 2.182560 1.107278 2.181992 2.762595 10 H 3.990091 3.480801 2.197983 1.103237 2.167788 11 H 3.506921 3.982078 3.415010 2.210574 1.087760 12 H 2.192214 3.525522 3.856949 3.489980 2.127242 13 H 3.343806 2.750017 2.177126 1.112198 2.138289 14 H 3.505107 2.186217 1.104801 2.191974 3.452286 15 H 2.181245 1.106619 2.175815 2.775143 3.313208 16 H 1.106532 2.192585 3.106498 3.785213 3.259674 6 7 8 9 10 6 C 0.000000 7 H 2.130573 0.000000 8 H 3.444333 2.699871 0.000000 9 H 2.984169 3.874753 2.520915 0.000000 10 H 3.357377 4.794457 4.338808 2.545850 0.000000 11 H 2.130381 4.124728 4.987967 3.566954 2.424634 12 H 1.090717 2.545051 4.303116 3.883215 4.251805 13 H 3.007605 3.804330 3.757224 3.098351 1.768612 14 H 3.891569 4.289109 2.502018 1.749089 2.528263 15 H 3.095033 2.322517 1.756661 3.097488 3.778799 16 H 2.144668 1.757964 2.357912 3.022465 4.701637 11 12 13 14 15 11 H 0.000000 12 H 2.491415 0.000000 13 H 2.763195 3.996906 0.000000 14 H 4.304175 4.954088 2.541463 0.000000 15 H 4.359565 4.058547 2.556371 2.526110 0.000000 16 H 4.164957 2.483167 4.329753 4.035195 3.028479 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 1.473590 0.249489 0.009389 2 6 0 0.838852 -1.136764 0.224945 3 6 0 -0.560000 -1.218016 -0.393410 4 6 0 -1.459719 -0.142994 0.236053 5 6 0 -0.844571 1.211855 0.016832 6 6 0 0.483046 1.371434 -0.105820 7 1 0 2.148137 0.466920 0.868174 8 1 0 1.489681 -1.920997 -0.205880 9 1 0 -0.509013 -1.078704 -1.490705 10 1 0 -2.488629 -0.190063 -0.159244 11 1 0 -1.539589 2.040346 -0.100527 12 1 0 0.921960 2.342440 -0.338557 13 1 0 -1.544360 -0.323587 1.330223 14 1 0 -0.993046 -2.225922 -0.262325 15 1 0 0.789983 -1.365373 1.306590 16 1 0 2.137697 0.244917 -0.875684 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7168247 4.5409360 2.5677271 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 146.5110832353 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 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\Exercise 1\Product2 Min PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999862 0.001416 0.002087 0.016400 Ang= 1.90 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999846 -0.002437 -0.003059 -0.017097 Ang= -2.01 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) = -0.418184562352E-02 A.U. after 10 cycles NFock= 9 Conv=0.74D-08 -V/T= 0.9998 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 0.001657262 0.000947557 0.005466697 2 6 0.002405755 -0.001390992 -0.002912608 3 6 -0.003670877 -0.002985625 -0.000441325 4 6 0.002868050 0.002177990 0.002676051 5 6 0.005033523 -0.000966496 -0.005190457 6 6 -0.006452412 0.000387690 -0.001703102 7 1 0.000028352 0.000104558 -0.000587316 8 1 0.000166125 0.000603332 -0.000546529 9 1 0.001008296 0.001553998 0.000245127 10 1 0.000495576 -0.000144497 -0.001534052 11 1 0.000671096 -0.000654431 0.002114396 12 1 -0.000477064 -0.000608474 0.002356682 13 1 -0.001187787 0.000089661 -0.000515441 14 1 0.000095146 0.000269811 0.002279544 15 1 -0.000892911 0.001154081 0.000146522 16 1 -0.001748129 -0.000538165 -0.001854189 ------------------------------------------------------------------- Cartesian Forces: Max 0.006452412 RMS 0.002164592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006375348 RMS 0.000942538 Search for a local minimum. Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 13 15 ITU= 0 -1 1 0 0 1 1 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00094 0.00764 0.01218 0.01797 0.02017 Eigenvalues --- 0.02927 0.03088 0.04065 0.04710 0.04862 Eigenvalues --- 0.05410 0.05979 0.07248 0.07841 0.08177 Eigenvalues --- 0.08601 0.09151 0.09763 0.10002 0.11699 Eigenvalues --- 0.12280 0.15957 0.16278 0.18549 0.19125 Eigenvalues --- 0.21720 0.26185 0.27362 0.27662 0.30660 Eigenvalues --- 0.31279 0.31389 0.31538 0.31970 0.32050 Eigenvalues --- 0.32349 0.32546 0.33794 0.35446 0.36922 Eigenvalues --- 0.41469 0.85291 RFO step: Lambda=-4.32025318D-04 EMin= 9.35164909D-04 Quartic linear search produced a step of -0.00039. Iteration 1 RMS(Cart)= 0.02235371 RMS(Int)= 0.00028164 Iteration 2 RMS(Cart)= 0.00033544 RMS(Int)= 0.00006149 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90984 -0.00041 0.00000 0.00088 0.00085 2.91070 R2 2.83661 0.00024 0.00000 0.00179 0.00176 2.83837 R3 2.10414 -0.00042 0.00000 -0.00139 -0.00139 2.10276 R4 2.09104 0.00051 0.00000 -0.00071 -0.00071 2.09033 R5 2.89428 0.00027 0.00000 0.00495 0.00498 2.89926 R6 2.09087 -0.00015 0.00000 -0.00292 -0.00292 2.08795 R7 2.09121 -0.00007 0.00000 0.00000 0.00000 2.09120 R8 2.90391 -0.00073 0.00000 0.00133 0.00134 2.90524 R9 2.09245 0.00003 0.00000 -0.00077 -0.00077 2.09168 R10 2.08777 -0.00005 0.00000 -0.00282 -0.00282 2.08495 R11 2.84219 -0.00144 0.00000 -0.00125 -0.00122 2.84097 R12 2.08482 0.00005 0.00000 -0.00061 -0.00061 2.08420 R13 2.10175 -0.00043 0.00000 0.00129 0.00129 2.10304 R14 2.53750 -0.00638 0.00000 -0.00267 -0.00267 2.53483 R15 2.05557 -0.00108 0.00000 0.00020 0.00020 2.05577 R16 2.06116 -0.00122 0.00000 -0.00018 -0.00018 2.06098 A1 1.99502 -0.00029 0.00001 -0.00355 -0.00381 1.99121 A2 1.89394 0.00025 0.00000 0.00229 0.00238 1.89632 A3 1.93441 -0.00055 0.00000 -0.00343 -0.00340 1.93100 A4 1.88916 0.00038 0.00000 0.00689 0.00697 1.89613 A5 1.91532 -0.00029 0.00000 -0.00328 -0.00323 1.91209 A6 1.82774 0.00061 0.00000 0.00197 0.00194 1.82969 A7 1.94737 -0.00025 0.00001 0.00109 0.00092 1.94828 A8 1.91890 0.00041 0.00000 0.00144 0.00150 1.92040 A9 1.91879 -0.00063 0.00000 -0.00499 -0.00497 1.91382 A10 1.92030 0.00026 -0.00001 0.00420 0.00425 1.92455 A11 1.92126 -0.00029 0.00000 -0.00278 -0.00274 1.91852 A12 1.83397 0.00055 0.00000 0.00102 0.00100 1.83497 A13 1.90950 -0.00034 0.00001 0.00350 0.00336 1.91285 A14 1.92982 -0.00057 0.00000 -0.00327 -0.00321 1.92661 A15 1.93745 0.00023 0.00000 0.00239 0.00242 1.93987 A16 1.92290 -0.00058 0.00000 -0.00296 -0.00293 1.91997 A17 1.93919 0.00022 0.00000 0.00095 0.00100 1.94019 A18 1.82390 0.00108 0.00001 -0.00096 -0.00098 1.82292 A19 1.90817 0.00018 0.00000 0.00725 0.00714 1.91531 A20 1.94919 -0.00082 0.00000 -0.00050 -0.00044 1.94875 A21 1.91129 0.00039 0.00000 -0.00191 -0.00192 1.90936 A22 1.94728 0.00002 0.00000 -0.00053 -0.00051 1.94677 A23 1.89736 0.00013 0.00000 -0.00295 -0.00291 1.89445 A24 1.84897 0.00013 0.00000 -0.00185 -0.00186 1.84710 A25 2.12322 0.00086 0.00000 0.00518 0.00501 2.12823 A26 2.02696 -0.00045 0.00000 -0.00164 -0.00157 2.02538 A27 2.13100 -0.00034 0.00000 -0.00300 -0.00294 2.12805 A28 2.16108 0.00067 0.00000 0.00260 0.00239 2.16347 A29 2.00009 -0.00015 0.00000 0.00011 0.00021 2.00030 A30 2.12134 -0.00050 0.00000 -0.00290 -0.00280 2.11854 D1 0.49592 -0.00090 -0.00006 0.03351 0.03343 0.52935 D2 2.63150 -0.00046 -0.00007 0.04061 0.04052 2.67202 D3 -1.64079 0.00008 -0.00007 0.03980 0.03974 -1.60105 D4 2.60592 -0.00043 -0.00006 0.04165 0.04156 2.64748 D5 -1.54168 0.00001 -0.00007 0.04874 0.04865 -1.49303 D6 0.46921 0.00056 -0.00007 0.04794 0.04787 0.51708 D7 -1.67942 0.00015 -0.00006 0.04346 0.04340 -1.63602 D8 0.45616 0.00059 -0.00007 0.05055 0.05049 0.50665 D9 2.46705 0.00114 -0.00007 0.04975 0.04971 2.51677 D10 0.04299 0.00015 0.00005 -0.04517 -0.04512 -0.00213 D11 -3.05968 -0.00043 0.00004 -0.03962 -0.03954 -3.09922 D12 -2.06967 -0.00025 0.00005 -0.05076 -0.05070 -2.12037 D13 1.11086 -0.00083 0.00004 -0.04521 -0.04513 1.06573 D14 2.22843 -0.00103 0.00005 -0.05509 -0.05506 2.17337 D15 -0.87423 -0.00161 0.00004 -0.04954 -0.04949 -0.92373 D16 -1.02767 0.00155 0.00004 -0.00006 0.00004 -1.02764 D17 1.09320 0.00023 0.00004 -0.00355 -0.00349 1.08972 D18 3.10919 0.00135 0.00005 -0.00526 -0.00518 3.10401 D19 3.12074 0.00102 0.00004 -0.00557 -0.00549 3.11525 D20 -1.04157 -0.00029 0.00004 -0.00905 -0.00901 -1.05058 D21 0.97441 0.00082 0.00005 -0.01077 -0.01071 0.96371 D22 1.10762 0.00037 0.00005 -0.00762 -0.00756 1.10006 D23 -3.05468 -0.00094 0.00005 -0.01111 -0.01109 -3.06577 D24 -1.03870 0.00017 0.00005 -0.01283 -0.01278 -1.05149 D25 1.01117 -0.00053 0.00000 -0.02680 -0.02682 0.98435 D26 -3.10836 -0.00094 -0.00001 -0.02264 -0.02265 -3.13100 D27 -1.06592 -0.00103 -0.00001 -0.02642 -0.02641 -1.09233 D28 -1.11388 0.00078 0.00000 -0.02312 -0.02312 -1.13700 D29 1.04978 0.00037 -0.00001 -0.01896 -0.01895 1.03083 D30 3.09222 0.00028 -0.00001 -0.02274 -0.02271 3.06951 D31 -3.12673 -0.00032 0.00000 -0.02073 -0.02076 3.13570 D32 -0.96307 -0.00073 -0.00001 -0.01657 -0.01658 -0.97965 D33 1.07937 -0.00082 -0.00001 -0.02034 -0.02034 1.05903 D34 -0.49498 -0.00068 -0.00002 0.01654 0.01661 -0.47837 D35 2.57977 0.00048 -0.00001 0.02526 0.02532 2.60509 D36 -2.65976 0.00022 -0.00001 0.01238 0.01240 -2.64736 D37 0.41498 0.00138 -0.00001 0.02109 0.02112 0.43610 D38 1.59072 -0.00003 -0.00001 0.01673 0.01673 1.60746 D39 -1.61772 0.00113 -0.00001 0.02544 0.02545 -1.59227 D40 -0.03919 0.00054 -0.00001 0.01866 0.01872 -0.02047 D41 3.06087 0.00117 0.00000 0.01282 0.01286 3.07373 D42 -3.10993 -0.00069 -0.00001 0.00935 0.00941 -3.10052 D43 -0.00988 -0.00006 0.00000 0.00351 0.00356 -0.00632 Item Value Threshold Converged? Maximum Force 0.006375 0.000450 NO RMS Force 0.000943 0.000300 NO Maximum Displacement 0.084224 0.001800 NO RMS Displacement 0.022330 0.001200 NO Predicted change in Energy=-2.261994D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.491355 0.079802 -0.005178 2 6 0 0.711720 -1.232044 0.203818 3 6 0 -0.699074 -1.152780 -0.393853 4 6 0 -1.471786 0.004440 0.259843 5 6 0 -0.708423 1.287685 0.084651 6 6 0 0.626509 1.307177 -0.045173 7 1 0 2.228670 0.191018 0.820756 8 1 0 1.268110 -2.077631 -0.239130 9 1 0 -0.645919 -1.001705 -1.489076 10 1 0 -2.497063 0.085533 -0.138465 11 1 0 -1.306718 2.193427 0.013038 12 1 0 1.165246 2.236396 -0.234309 13 1 0 -1.584071 -0.194720 1.348987 14 1 0 -1.236553 -2.108792 -0.273648 15 1 0 0.650979 -1.460731 1.284842 16 1 0 2.102794 0.027575 -0.925500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540275 0.000000 3 C 2.543286 1.534220 0.000000 4 C 2.975924 2.509926 1.537388 0.000000 5 C 2.511190 2.894830 2.486951 1.503374 0.000000 6 C 1.502001 2.552821 2.816049 2.488574 1.341372 7 H 1.112731 2.169529 3.442783 3.747374 3.220411 8 H 2.181533 1.104894 2.179243 3.477215 3.916231 9 H 2.817721 2.182231 1.106871 2.180161 2.778818 10 H 3.990648 3.485606 2.198046 1.102913 2.166606 11 H 3.506702 3.980495 3.425186 2.209033 1.087867 12 H 2.193113 3.525296 3.871389 3.489950 2.124247 13 H 3.371553 2.767328 2.176830 1.112882 2.136078 14 H 3.507635 2.189162 1.103310 2.192190 3.455916 15 H 2.177987 1.106617 2.176119 2.775515 3.292754 16 H 1.106154 2.190225 3.086479 3.766059 3.242102 6 7 8 9 10 6 C 0.000000 7 H 2.136016 0.000000 8 H 3.450535 2.681940 0.000000 9 H 3.005805 3.875716 2.526557 0.000000 10 H 3.355267 4.823255 4.343493 2.536330 0.000000 11 H 2.127486 4.142587 4.993522 3.591918 2.425509 12 H 1.090623 2.535272 4.315255 3.916638 4.248282 13 H 3.014306 3.868439 3.768608 3.096120 1.767656 14 H 3.897697 4.300537 2.505095 1.746928 2.534210 15 H 3.070969 2.330828 1.756106 3.096333 3.785090 16 H 2.142843 1.758399 2.366367 2.988722 4.667062 11 12 13 14 15 11 H 0.000000 12 H 2.484680 0.000000 13 H 2.750442 3.996986 0.000000 14 H 4.312332 4.964962 2.533256 0.000000 15 H 4.336236 4.030017 2.569504 2.532125 0.000000 16 H 4.146872 2.497124 4.337704 4.017489 3.034540 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 1.480479 0.224325 -0.005706 2 6 0 0.821592 -1.147083 0.234198 3 6 0 -0.580874 -1.216531 -0.383943 4 6 0 -1.466994 -0.116561 0.223032 5 6 0 -0.822213 1.225895 0.017598 6 6 0 0.507155 1.364764 -0.095420 7 1 0 2.191274 0.427968 0.825841 8 1 0 1.460337 -1.950556 -0.174737 9 1 0 -0.524509 -1.094161 -1.482584 10 1 0 -2.488949 -0.142570 -0.190911 11 1 0 -1.500067 2.069907 -0.090163 12 1 0 0.961072 2.333691 -0.306602 13 1 0 -1.577712 -0.292435 1.316337 14 1 0 -1.029983 -2.214079 -0.240796 15 1 0 0.765038 -1.347826 1.320985 16 1 0 2.108621 0.201205 -0.915915 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7141711 4.5339406 2.5597251 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 146.4608548683 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: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\Exercise 1\Product2 Min PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.001640 -0.000139 0.008478 Ang= 0.99 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) = -0.456491181859E-02 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 0.9998 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 0.000488776 0.000742336 0.004804552 2 6 0.000722051 -0.000335689 -0.001878461 3 6 -0.001863988 -0.001503425 -0.000695443 4 6 0.003220129 0.001133232 0.003389587 5 6 0.003730612 -0.000940252 -0.004735000 6 6 -0.004426125 -0.000073817 -0.002022346 7 1 -0.000214467 0.000222435 -0.000508218 8 1 0.000146050 0.000260473 -0.001006200 9 1 0.001067642 0.001548521 -0.000085158 10 1 0.000377257 -0.000199317 -0.001732939 11 1 0.000413979 -0.000603253 0.002100574 12 1 -0.000191456 -0.000655453 0.002156795 13 1 -0.001088535 0.000100864 -0.000676805 14 1 -0.000019120 -0.000179617 0.002621546 15 1 -0.000975489 0.000846729 0.000238716 16 1 -0.001387314 -0.000363767 -0.001971200 ------------------------------------------------------------------- Cartesian Forces: Max 0.004804552 RMS 0.001784089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004918383 RMS 0.000820187 Search for a local minimum. Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 15 16 DE= -3.83D-04 DEPred=-2.26D-04 R= 1.69D+00 TightC=F SS= 1.41D+00 RLast= 2.00D-01 DXNew= 2.4544D+00 5.9857D-01 Trust test= 1.69D+00 RLast= 2.00D-01 DXMaxT set to 1.46D+00 ITU= 1 0 -1 1 0 0 1 1 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00068 0.00456 0.01176 0.01597 0.01920 Eigenvalues --- 0.02929 0.03081 0.04167 0.04739 0.04856 Eigenvalues --- 0.05242 0.05427 0.06029 0.07431 0.07908 Eigenvalues --- 0.08274 0.09009 0.09427 0.09931 0.11695 Eigenvalues --- 0.12271 0.15955 0.16337 0.18571 0.19120 Eigenvalues --- 0.21958 0.26992 0.27459 0.28043 0.30678 Eigenvalues --- 0.31284 0.31384 0.31537 0.31938 0.32160 Eigenvalues --- 0.32467 0.32540 0.33835 0.35443 0.36884 Eigenvalues --- 0.46445 0.74531 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 RFO step: Lambda=-2.05286979D-04. DidBck=F Rises=F RFO-DIIS coefs: 4.40764 -3.40764 Iteration 1 RMS(Cart)= 0.10933923 RMS(Int)= 0.02850903 Iteration 2 RMS(Cart)= 0.02733027 RMS(Int)= 0.00237880 Iteration 3 RMS(Cart)= 0.00067889 RMS(Int)= 0.00228188 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00228188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91070 -0.00085 0.00291 -0.00343 -0.00221 2.90849 R2 2.83837 -0.00080 0.00600 -0.00558 -0.00068 2.83769 R3 2.10276 -0.00050 -0.00472 -0.00418 -0.00891 2.09385 R4 2.09033 0.00089 -0.00243 0.00638 0.00394 2.09427 R5 2.89926 -0.00146 0.01697 -0.00998 0.00760 2.90685 R6 2.08795 0.00028 -0.00995 0.00205 -0.00790 2.08004 R7 2.09120 0.00011 -0.00001 0.00475 0.00474 2.09594 R8 2.90524 -0.00142 0.00455 -0.00617 -0.00103 2.90421 R9 2.09168 0.00035 -0.00262 0.00553 0.00291 2.09459 R10 2.08495 0.00045 -0.00960 0.00399 -0.00562 2.07934 R11 2.84097 -0.00138 -0.00417 -0.00057 -0.00331 2.83765 R12 2.08420 0.00026 -0.00208 0.00222 0.00013 2.08434 R13 2.10304 -0.00057 0.00440 0.00045 0.00485 2.10790 R14 2.53483 -0.00492 -0.00911 0.00104 -0.00787 2.52696 R15 2.05577 -0.00087 0.00069 0.00084 0.00153 2.05730 R16 2.06098 -0.00103 -0.00061 -0.00049 -0.00109 2.05989 A1 1.99121 0.00004 -0.01300 -0.00928 -0.03253 1.95868 A2 1.89632 0.00020 0.00810 0.00428 0.01626 1.91258 A3 1.93100 -0.00049 -0.01159 0.00065 -0.00987 1.92113 A4 1.89613 0.00011 0.02375 0.00511 0.03224 1.92837 A5 1.91209 -0.00042 -0.01100 -0.00706 -0.01582 1.89627 A6 1.82969 0.00063 0.00662 0.00803 0.01357 1.84326 A7 1.94828 -0.00017 0.00313 -0.01018 -0.01449 1.93380 A8 1.92040 0.00029 0.00510 -0.00214 0.00614 1.92654 A9 1.91382 -0.00031 -0.01692 0.00788 -0.00789 1.90593 A10 1.92455 -0.00001 0.01448 -0.00708 0.00975 1.93430 A11 1.91852 -0.00036 -0.00934 0.00295 -0.00451 1.91400 A12 1.83497 0.00059 0.00341 0.00989 0.01219 1.84716 A13 1.91285 -0.00029 0.01144 -0.00154 0.00514 1.91800 A14 1.92661 -0.00045 -0.01095 0.00150 -0.00792 1.91869 A15 1.93987 -0.00007 0.00825 -0.00829 0.00131 1.94118 A16 1.91997 -0.00038 -0.00999 0.00387 -0.00560 1.91438 A17 1.94019 0.00007 0.00340 -0.00752 -0.00177 1.93842 A18 1.82292 0.00116 -0.00333 0.01264 0.00855 1.83148 A19 1.91531 0.00015 0.02433 0.00982 0.03012 1.94543 A20 1.94875 -0.00086 -0.00151 -0.00934 -0.00876 1.93999 A21 1.90936 0.00034 -0.00656 0.00283 -0.00369 1.90568 A22 1.94677 -0.00004 -0.00174 -0.00559 -0.00617 1.94060 A23 1.89445 0.00026 -0.00991 0.00124 -0.00746 1.88699 A24 1.84710 0.00019 -0.00635 0.00106 -0.00594 1.84116 A25 2.12823 0.00050 0.01708 0.00806 0.01940 2.14763 A26 2.02538 -0.00044 -0.00536 -0.00630 -0.00944 2.01594 A27 2.12805 0.00000 -0.01003 -0.00063 -0.00846 2.11959 A28 2.16347 0.00015 0.00813 -0.00241 -0.00218 2.16129 A29 2.00030 -0.00015 0.00071 -0.00097 0.00357 2.00387 A30 2.11854 0.00002 -0.00953 0.00398 -0.00156 2.11698 D1 0.52935 -0.00062 0.11391 0.10719 0.22016 0.74950 D2 2.67202 -0.00055 0.13809 0.08962 0.22690 2.89892 D3 -1.60105 0.00015 0.13543 0.10482 0.24055 -1.36050 D4 2.64748 -0.00031 0.14161 0.11067 0.25118 2.89866 D5 -1.49303 -0.00023 0.16579 0.09310 0.25793 -1.23511 D6 0.51708 0.00046 0.16313 0.10830 0.27157 0.78866 D7 -1.63602 0.00029 0.14788 0.12309 0.27132 -1.36470 D8 0.50665 0.00037 0.17205 0.10552 0.27807 0.78472 D9 2.51677 0.00107 0.16940 0.12072 0.29171 2.80848 D10 -0.00213 0.00018 -0.15374 -0.10117 -0.25371 -0.25584 D11 -3.09922 -0.00044 -0.13475 -0.11637 -0.24957 2.93439 D12 -2.12037 -0.00018 -0.17277 -0.10419 -0.27573 -2.39610 D13 1.06573 -0.00080 -0.15379 -0.11940 -0.27159 0.79414 D14 2.17337 -0.00077 -0.18764 -0.11275 -0.30077 1.87259 D15 -0.92373 -0.00139 -0.16865 -0.12796 -0.29663 -1.22035 D16 -1.02764 0.00096 0.00013 -0.04414 -0.04178 -1.06942 D17 1.08972 0.00002 -0.01188 -0.03936 -0.05049 1.03923 D18 3.10401 0.00112 -0.01765 -0.02789 -0.04402 3.05998 D19 3.11525 0.00071 -0.01870 -0.02934 -0.04641 3.06884 D20 -1.05058 -0.00024 -0.03071 -0.02456 -0.05511 -1.10569 D21 0.96371 0.00087 -0.03648 -0.01309 -0.04865 0.91506 D22 1.10006 0.00022 -0.02578 -0.03895 -0.06426 1.03580 D23 -3.06577 -0.00073 -0.03778 -0.03417 -0.07296 -3.13874 D24 -1.05149 0.00037 -0.04356 -0.02270 -0.06650 -1.11799 D25 0.98435 -0.00010 -0.09140 -0.03808 -0.13004 0.85431 D26 -3.13100 -0.00064 -0.07717 -0.04473 -0.12231 3.02987 D27 -1.09233 -0.00071 -0.08999 -0.04722 -0.13696 -1.22929 D28 -1.13700 0.00089 -0.07879 -0.04143 -0.11994 -1.25694 D29 1.03083 0.00035 -0.06456 -0.04808 -0.11221 0.91862 D30 3.06951 0.00028 -0.07738 -0.05057 -0.12686 2.94265 D31 3.13570 -0.00033 -0.07073 -0.05479 -0.12600 3.00970 D32 -0.97965 -0.00088 -0.05650 -0.06144 -0.11827 -1.09792 D33 1.05903 -0.00095 -0.06932 -0.06393 -0.13292 0.92611 D34 -0.47837 -0.00061 0.05659 0.05160 0.10981 -0.36856 D35 2.60509 0.00045 0.08629 0.07310 0.16122 2.76631 D36 -2.64736 0.00041 0.04226 0.06044 0.10357 -2.54379 D37 0.43610 0.00148 0.07196 0.08194 0.15499 0.59109 D38 1.60746 0.00004 0.05702 0.06157 0.11863 1.72609 D39 -1.59227 0.00111 0.08671 0.08307 0.17004 -1.42223 D40 -0.02047 0.00044 0.06379 0.01825 0.08387 0.06340 D41 3.07373 0.00110 0.04382 0.03431 0.07959 -3.12986 D42 -3.10052 -0.00067 0.03208 -0.00435 0.02944 -3.07108 D43 -0.00632 -0.00002 0.01212 0.01172 0.02516 0.01884 Item Value Threshold Converged? Maximum Force 0.004918 0.000450 NO RMS Force 0.000820 0.000300 NO Maximum Displacement 0.471169 0.001800 NO RMS Displacement 0.130895 0.001200 NO Predicted change in Energy=-1.003615D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.496100 0.076845 -0.082814 2 6 0 0.720600 -1.209229 0.254021 3 6 0 -0.682282 -1.182059 -0.376350 4 6 0 -1.484397 0.003171 0.183761 5 6 0 -0.692984 1.278052 0.127108 6 6 0 0.641320 1.305009 0.043254 7 1 0 2.386880 0.155497 0.571424 8 1 0 1.282772 -2.094553 -0.080239 9 1 0 -0.599893 -1.089908 -1.477846 10 1 0 -2.451198 0.110681 -0.336151 11 1 0 -1.279090 2.195147 0.152223 12 1 0 1.187917 2.247674 0.014732 13 1 0 -1.740595 -0.198933 1.250413 14 1 0 -1.212114 -2.131992 -0.210071 15 1 0 0.633027 -1.304471 1.355573 16 1 0 1.889713 0.023718 -1.117437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539105 0.000000 3 C 2.533051 1.538240 0.000000 4 C 2.993301 2.517312 1.536841 0.000000 5 C 2.505804 2.863720 2.511121 1.501621 0.000000 6 C 1.501642 2.524302 2.848419 2.496637 1.337208 7 H 1.108018 2.177088 3.479524 3.893620 3.308038 8 H 2.181853 1.100711 2.186724 3.482436 3.914214 9 H 2.774997 2.181123 1.108410 2.176719 2.862128 10 H 3.955564 3.485796 2.191314 1.102983 2.160713 11 H 3.499161 3.949545 3.470027 2.201797 1.088676 12 H 2.194765 3.496544 3.926023 3.493942 2.119100 13 H 3.511373 2.840947 2.175528 1.115451 2.130913 14 H 3.497081 2.191405 1.100338 2.188186 3.465773 15 H 2.172989 1.109125 2.178206 2.750737 3.152278 16 H 1.108241 2.183547 2.935688 3.616373 3.129308 6 7 8 9 10 6 C 0.000000 7 H 2.155765 0.000000 8 H 3.461753 2.589681 0.000000 9 H 3.096769 3.830320 2.550890 0.000000 10 H 3.336770 4.922673 4.344086 2.484394 0.000000 11 H 2.119480 4.216069 5.001870 3.729614 2.440768 12 H 1.090046 2.474797 4.344301 4.069829 4.234740 13 H 3.064734 4.197940 3.808511 3.088436 1.765787 14 H 3.913101 4.335447 2.498542 1.751572 2.565308 15 H 2.920896 2.412964 1.762939 3.097481 3.791706 16 H 2.132462 1.765444 2.435411 2.751035 4.411517 11 12 13 14 15 11 H 0.000000 12 H 2.471394 0.000000 13 H 2.674066 4.011107 0.000000 14 H 4.342796 4.999215 2.479722 0.000000 15 H 4.165522 3.837120 2.620564 2.557455 0.000000 16 H 4.045795 2.592355 4.339980 3.884807 3.075568 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 1.495734 0.068682 -0.096016 2 6 0 0.706243 -1.190865 0.302841 3 6 0 -0.690923 -1.186319 -0.340658 4 6 0 -1.487455 0.034033 0.147357 5 6 0 -0.684539 1.297435 0.029009 6 6 0 0.650616 1.308851 -0.044186 7 1 0 2.381553 0.175300 0.560994 8 1 0 1.263529 -2.097568 0.021975 9 1 0 -0.598345 -1.154587 -1.444739 10 1 0 -2.448817 0.121193 -0.386271 11 1 0 -1.262845 2.219331 -0.000738 12 1 0 1.205609 2.244068 -0.118692 13 1 0 -1.754488 -0.107944 1.221027 14 1 0 -1.230389 -2.121477 -0.128057 15 1 0 0.608454 -1.225637 1.407099 16 1 0 1.897680 -0.043584 -1.122678 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7284658 4.5319693 2.5542395 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 146.4913571729 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: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\Exercise 1\Product2 Min PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998718 0.008937 0.000271 0.049831 Ang= 5.80 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) = -0.573706583339E-02 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 0.9997 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 -0.001689681 -0.000791812 0.002209001 2 6 -0.001593325 0.000834623 0.000647909 3 6 0.001766339 0.001098373 -0.001979597 4 6 0.001650251 -0.000666054 0.004486126 5 6 -0.000597690 0.000017445 -0.001757414 6 6 0.001299504 0.001226846 -0.002182418 7 1 -0.000396090 0.000489325 0.000233006 8 1 0.000443486 -0.001049461 -0.001410158 9 1 0.000752153 0.000835746 0.000439801 10 1 -0.000032306 -0.000057268 -0.001941638 11 1 -0.000220535 -0.000578522 0.001597515 12 1 0.000057083 -0.000585622 0.000494993 13 1 -0.000324412 0.000441935 -0.001430488 14 1 -0.000494842 -0.001067112 0.002442582 15 1 -0.000478654 -0.000029828 -0.000845326 16 1 -0.000141280 -0.000118614 -0.001003894 ------------------------------------------------------------------- Cartesian Forces: Max 0.004486126 RMS 0.001284003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002955945 RMS 0.000635396 Search for a local minimum. Step number 17 out of a maximum of 99 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 16 17 DE= -1.17D-03 DEPred=-1.00D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.17D+00 DXNew= 2.4544D+00 3.4952D+00 Trust test= 1.17D+00 RLast= 1.17D+00 DXMaxT set to 2.45D+00 ITU= 1 1 0 -1 1 0 0 1 1 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00106 0.00313 0.01192 0.01525 0.01906 Eigenvalues --- 0.02954 0.03108 0.03936 0.04653 0.04775 Eigenvalues --- 0.05145 0.05491 0.05867 0.07426 0.07935 Eigenvalues --- 0.08129 0.09178 0.09430 0.09595 0.11722 Eigenvalues --- 0.12139 0.15975 0.16337 0.18287 0.19086 Eigenvalues --- 0.21806 0.26854 0.27704 0.28129 0.30774 Eigenvalues --- 0.31283 0.31413 0.31527 0.31924 0.32147 Eigenvalues --- 0.32483 0.32507 0.33778 0.35442 0.36897 Eigenvalues --- 0.46414 0.74502 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 RFO step: Lambda=-1.04789282D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.88668 1.22414 -1.11082 Iteration 1 RMS(Cart)= 0.03326894 RMS(Int)= 0.00098124 Iteration 2 RMS(Cart)= 0.00080518 RMS(Int)= 0.00073927 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00073927 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90849 -0.00081 0.00120 0.00091 0.00164 2.91012 R2 2.83769 -0.00046 0.00203 -0.00043 0.00139 2.83909 R3 2.09385 -0.00015 -0.00053 -0.00248 -0.00301 2.09084 R4 2.09427 0.00089 -0.00124 0.00622 0.00498 2.09925 R5 2.90685 -0.00296 0.00467 -0.00485 -0.00018 2.90668 R6 2.08004 0.00150 -0.00235 0.00483 0.00248 2.08252 R7 2.09594 -0.00080 -0.00054 -0.00044 -0.00098 2.09496 R8 2.90421 -0.00071 0.00160 -0.00251 -0.00081 2.90340 R9 2.09459 -0.00031 -0.00118 0.00121 0.00002 2.09461 R10 2.07934 0.00153 -0.00249 0.00540 0.00290 2.08224 R11 2.83765 -0.00042 -0.00098 -0.00320 -0.00377 2.83388 R12 2.08434 0.00094 -0.00069 0.00582 0.00513 2.08947 R13 2.10790 -0.00137 0.00089 -0.00508 -0.00419 2.10370 R14 2.52696 0.00033 -0.00208 -0.00067 -0.00257 2.52439 R15 2.05730 -0.00033 0.00005 -0.00163 -0.00157 2.05572 R16 2.05989 -0.00049 -0.00007 -0.00292 -0.00299 2.05689 A1 1.95868 0.00118 -0.00055 0.01556 0.01199 1.97067 A2 1.91258 -0.00002 0.00080 0.00168 0.00358 1.91616 A3 1.92113 -0.00052 -0.00266 -0.00999 -0.01229 1.90884 A4 1.92837 -0.00067 0.00409 -0.00856 -0.00342 1.92495 A5 1.89627 -0.00045 -0.00179 -0.00668 -0.00799 1.88828 A6 1.84326 0.00042 0.00062 0.00723 0.00755 1.85081 A7 1.93380 -0.00037 0.00266 0.01620 0.01627 1.95007 A8 1.92654 0.00030 0.00097 -0.00722 -0.00521 1.92133 A9 1.90593 0.00026 -0.00462 -0.00048 -0.00456 1.90136 A10 1.93430 -0.00017 0.00361 -0.01529 -0.01072 1.92359 A11 1.91400 -0.00025 -0.00253 -0.00387 -0.00590 1.90810 A12 1.84716 0.00026 -0.00027 0.01038 0.00971 1.85687 A13 1.91800 0.00034 0.00315 0.01781 0.01885 1.93685 A14 1.91869 -0.00023 -0.00267 -0.00607 -0.00811 1.91058 A15 1.94118 -0.00066 0.00254 -0.01752 -0.01425 1.92692 A16 1.91438 -0.00020 -0.00262 -0.00433 -0.00646 1.90792 A17 1.93842 -0.00021 0.00131 -0.01390 -0.01170 1.92672 A18 1.83148 0.00096 -0.00205 0.02382 0.02140 1.85288 A19 1.94543 0.00029 0.00452 0.00933 0.01231 1.95775 A20 1.93999 -0.00067 0.00050 -0.01793 -0.01669 1.92330 A21 1.90568 0.00016 -0.00172 0.01064 0.00887 1.91455 A22 1.94060 -0.00031 0.00013 -0.01158 -0.01100 1.92959 A23 1.88699 0.00024 -0.00239 0.00616 0.00402 1.89102 A24 1.84116 0.00034 -0.00140 0.00426 0.00269 1.84385 A25 2.14763 -0.00036 0.00337 0.00308 0.00461 2.15224 A26 2.01594 -0.00042 -0.00068 -0.00524 -0.00529 2.01065 A27 2.11959 0.00078 -0.00231 0.00226 0.00060 2.12019 A28 2.16129 -0.00110 0.00290 -0.00177 -0.00131 2.15998 A29 2.00387 0.00025 -0.00017 0.00040 0.00123 2.00510 A30 2.11698 0.00087 -0.00293 0.00287 0.00096 2.11794 D1 0.74950 -0.00016 0.01219 -0.05861 -0.04694 0.70257 D2 2.89892 -0.00043 0.01930 -0.07191 -0.05302 2.84590 D3 -1.36050 0.00020 0.01689 -0.06375 -0.04690 -1.40740 D4 2.89866 -0.00022 0.01770 -0.05761 -0.04032 2.85834 D5 -1.23511 -0.00048 0.02482 -0.07091 -0.04640 -1.28151 D6 0.78866 0.00015 0.02240 -0.06275 -0.04028 0.74837 D7 -1.36470 -0.00002 0.01746 -0.05362 -0.03619 -1.40089 D8 0.78472 -0.00028 0.02458 -0.06692 -0.04227 0.74245 D9 2.80848 0.00035 0.02216 -0.05875 -0.03615 2.77233 D10 -0.25584 0.00035 -0.02136 0.04116 0.02005 -0.23580 D11 2.93439 -0.00006 -0.01564 0.00624 -0.00894 2.92546 D12 -2.39610 0.00003 -0.02508 0.03421 0.00939 -2.38671 D13 0.79414 -0.00038 -0.01936 -0.00071 -0.01959 0.77455 D14 1.87259 0.00015 -0.02708 0.03409 0.00676 1.87936 D15 -1.22035 -0.00026 -0.02136 -0.00083 -0.02222 -1.24258 D16 -1.06942 0.00015 0.00478 0.05892 0.06422 -1.00520 D17 1.03923 -0.00002 0.00185 0.06105 0.06298 1.10221 D18 3.05998 0.00063 -0.00077 0.07619 0.07587 3.13586 D19 3.06884 0.00015 -0.00084 0.06751 0.06710 3.13594 D20 -1.10569 -0.00003 -0.00376 0.06963 0.06586 -1.03984 D21 0.91506 0.00063 -0.00638 0.08477 0.07875 0.99381 D22 1.03580 0.00008 -0.00112 0.06617 0.06505 1.10085 D23 -3.13874 -0.00009 -0.00405 0.06830 0.06381 -3.07493 D24 -1.11799 0.00056 -0.00666 0.08344 0.07670 -1.04128 D25 0.85431 0.00062 -0.01506 -0.03149 -0.04680 0.80750 D26 3.02987 -0.00008 -0.01130 -0.05306 -0.06449 2.96538 D27 -1.22929 0.00004 -0.01381 -0.05182 -0.06560 -1.29488 D28 -1.25694 0.00081 -0.01209 -0.03252 -0.04454 -1.30148 D29 0.91862 0.00011 -0.00833 -0.05409 -0.06223 0.85639 D30 2.94265 0.00023 -0.01085 -0.05284 -0.06333 2.87932 D31 3.00970 -0.00013 -0.00878 -0.05089 -0.05995 2.94975 D32 -1.09792 -0.00082 -0.00502 -0.07246 -0.07764 -1.17556 D33 0.92611 -0.00070 -0.00753 -0.07121 -0.07874 0.84737 D34 -0.36856 -0.00010 0.00600 0.01396 0.02055 -0.34802 D35 2.76631 0.00028 0.00986 0.03137 0.04186 2.80817 D36 -2.54379 0.00080 0.00204 0.03909 0.04142 -2.50237 D37 0.59109 0.00118 0.00589 0.05650 0.06274 0.65382 D38 1.72609 0.00043 0.00514 0.03669 0.04186 1.76795 D39 -1.42223 0.00081 0.00900 0.05410 0.06318 -1.35905 D40 0.06340 -0.00012 0.01129 -0.01874 -0.00682 0.05659 D41 -3.12986 0.00030 0.00526 0.01827 0.02397 -3.10589 D42 -3.07108 -0.00052 0.00712 -0.03713 -0.02941 -3.10049 D43 0.01884 -0.00010 0.00110 -0.00012 0.00138 0.02022 Item Value Threshold Converged? Maximum Force 0.002956 0.000450 NO RMS Force 0.000635 0.000300 NO Maximum Displacement 0.160532 0.001800 NO RMS Displacement 0.033165 0.001200 NO Predicted change in Energy=-3.449404D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.499015 0.082918 -0.074901 2 6 0 0.731045 -1.215237 0.235786 3 6 0 -0.688957 -1.192134 -0.354939 4 6 0 -1.484967 0.010995 0.173662 5 6 0 -0.690888 1.282049 0.121309 6 6 0 0.642271 1.311534 0.041886 7 1 0 2.380096 0.164979 0.589280 8 1 0 1.288484 -2.085500 -0.146782 9 1 0 -0.628385 -1.134648 -1.460210 10 1 0 -2.430338 0.120334 -0.389265 11 1 0 -1.277594 2.196979 0.166919 12 1 0 1.188682 2.252903 0.038833 13 1 0 -1.784136 -0.172021 1.230208 14 1 0 -1.215981 -2.132110 -0.125121 15 1 0 0.668971 -1.342218 1.335345 16 1 0 1.898459 0.035826 -1.110407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539971 0.000000 3 C 2.547822 1.538146 0.000000 4 C 2.995180 2.533419 1.536415 0.000000 5 C 2.504414 2.876010 2.519603 1.499626 0.000000 6 C 1.502380 2.535754 2.863213 2.496779 1.335849 7 H 1.106425 2.179295 3.486028 3.890393 3.301180 8 H 2.179800 1.102023 2.179840 3.491419 3.915377 9 H 2.815559 2.175073 1.108421 2.171582 2.888864 10 H 3.942085 3.488377 2.180861 1.105698 2.153126 11 H 3.498184 3.960125 3.479212 2.195808 1.087842 12 H 2.195011 3.503743 3.943204 3.491808 2.117107 13 H 3.542229 2.898846 2.180077 1.113232 2.130532 14 H 3.504294 2.182160 1.101874 2.180488 3.463082 15 H 2.169973 1.108606 2.173374 2.796451 3.195290 16 H 1.110876 2.177211 2.961982 3.618981 3.126486 6 7 8 9 10 6 C 0.000000 7 H 2.152734 0.000000 8 H 3.463095 2.607309 0.000000 9 H 3.139214 3.865281 2.510696 0.000000 10 H 3.323518 4.909156 4.330604 2.443141 0.000000 11 H 2.117907 4.205486 5.002279 3.764141 2.439388 12 H 1.088462 2.466148 4.343518 4.126059 4.222371 13 H 3.082287 4.226723 3.872789 3.082330 1.767976 14 H 3.916590 4.326518 2.504992 1.767105 2.572536 15 H 2.952312 2.399209 1.770018 3.088906 3.836541 16 H 2.129135 1.771325 2.408458 2.806655 4.389267 11 12 13 14 15 11 H 0.000000 12 H 2.470233 0.000000 13 H 2.645624 4.017123 0.000000 14 H 4.339366 5.003761 2.449830 0.000000 15 H 4.204789 3.856934 2.719953 2.511958 0.000000 16 H 4.048390 2.596144 4.368431 3.920520 3.064694 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 1.497491 0.074373 -0.089892 2 6 0 0.716251 -1.198823 0.284470 3 6 0 -0.699292 -1.195992 -0.317297 4 6 0 -1.488678 0.040351 0.139751 5 6 0 -0.683389 1.300200 0.024997 6 6 0 0.650502 1.314461 -0.045877 7 1 0 2.374530 0.184916 0.575510 8 1 0 1.268902 -2.092973 -0.046479 9 1 0 -0.630423 -1.198674 -1.423573 10 1 0 -2.429077 0.126908 -0.435336 11 1 0 -1.262541 2.221024 0.016861 12 1 0 1.204967 2.249798 -0.095512 13 1 0 -1.796861 -0.082987 1.202341 14 1 0 -1.235961 -2.117872 -0.041162 15 1 0 0.645326 -1.265829 1.388774 16 1 0 1.903823 -0.031739 -1.118328 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7063476 4.5291552 2.5345376 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 146.3617439851 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: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\Exercise 1\Product2 Min PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000477 -0.000835 -0.000055 Ang= 0.11 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) = -0.600911059198E-02 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 0.9997 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 -0.003013252 -0.000718047 -0.001771073 2 6 -0.001817742 0.002163186 0.002227536 3 6 0.002821410 0.001686721 -0.001634293 4 6 0.000233534 -0.000853769 0.002079778 5 6 -0.000936844 0.000098540 -0.000111170 6 6 0.002238572 -0.000838041 0.000186933 7 1 0.000020178 0.000087695 0.000385360 8 1 0.000500355 -0.000763235 -0.000502899 9 1 0.000165057 -0.000023865 0.000426283 10 1 -0.000172279 -0.000077394 -0.000898197 11 1 -0.000462837 0.000159517 0.000725804 12 1 0.000503489 0.000007828 -0.000492990 13 1 0.000169266 0.000097915 -0.000808622 14 1 -0.000371990 -0.000873471 0.000732759 15 1 -0.000224585 -0.000362822 -0.000566391 16 1 0.000347668 0.000209241 0.000021184 ------------------------------------------------------------------- Cartesian Forces: Max 0.003013252 RMS 0.001092271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002320563 RMS 0.000514158 Search for a local minimum. Step number 18 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 DE= -2.72D-04 DEPred=-3.45D-04 R= 7.89D-01 TightC=F SS= 1.41D+00 RLast= 3.41D-01 DXNew= 4.1278D+00 1.0221D+00 Trust test= 7.89D-01 RLast= 3.41D-01 DXMaxT set to 2.45D+00 ITU= 1 1 1 0 -1 1 0 0 1 1 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00111 0.00359 0.01173 0.01547 0.01873 Eigenvalues --- 0.02942 0.03079 0.04411 0.04651 0.04757 Eigenvalues --- 0.05140 0.05538 0.05783 0.07487 0.08052 Eigenvalues --- 0.08235 0.09350 0.09490 0.09649 0.11812 Eigenvalues --- 0.12216 0.15993 0.16262 0.18473 0.19249 Eigenvalues --- 0.21624 0.26637 0.27670 0.27883 0.30601 Eigenvalues --- 0.31283 0.31398 0.31557 0.31928 0.32119 Eigenvalues --- 0.32503 0.32556 0.33695 0.35443 0.36853 Eigenvalues --- 0.45187 0.74633 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 RFO step: Lambda=-5.45479307D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.00528 0.38021 -2.05481 1.66932 Iteration 1 RMS(Cart)= 0.02772127 RMS(Int)= 0.00059402 Iteration 2 RMS(Cart)= 0.00048048 RMS(Int)= 0.00046844 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00046844 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91012 -0.00137 -0.00227 -0.00353 -0.00545 2.90467 R2 2.83909 -0.00153 -0.00319 -0.00012 -0.00302 2.83607 R3 2.09084 0.00025 -0.00114 0.00112 -0.00001 2.09083 R4 2.09925 0.00010 0.00274 -0.00120 0.00154 2.10079 R5 2.90668 -0.00232 -0.00539 -0.00104 -0.00658 2.90010 R6 2.08252 0.00103 0.00184 0.00303 0.00487 2.08740 R7 2.09496 -0.00051 0.00183 -0.00357 -0.00174 2.09322 R8 2.90340 -0.00037 -0.00263 0.00425 0.00141 2.90481 R9 2.09461 -0.00042 0.00241 -0.00363 -0.00123 2.09339 R10 2.08224 0.00108 0.00256 0.00278 0.00533 2.08757 R11 2.83388 0.00008 0.00075 0.00084 0.00130 2.83519 R12 2.08947 0.00060 0.00110 0.00181 0.00291 2.09237 R13 2.10370 -0.00083 -0.00031 -0.00325 -0.00356 2.10014 R14 2.52439 0.00120 0.00142 0.00080 0.00223 2.52662 R15 2.05572 0.00041 0.00024 0.00054 0.00078 2.05650 R16 2.05689 0.00026 -0.00014 0.00005 -0.00009 2.05680 A1 1.97067 0.00090 -0.00611 0.00147 -0.00270 1.96797 A2 1.91616 -0.00034 0.00232 -0.00334 -0.00173 1.91443 A3 1.90884 0.00003 0.00181 0.00297 0.00461 1.91345 A4 1.92495 -0.00066 0.00078 -0.00337 -0.00335 1.92160 A5 1.88828 -0.00006 -0.00075 0.00381 0.00287 1.89116 A6 1.85081 0.00008 0.00203 -0.00154 0.00065 1.85146 A7 1.95007 -0.00038 -0.00703 -0.00561 -0.01125 1.93882 A8 1.92133 -0.00010 -0.00016 0.00002 -0.00066 1.92067 A9 1.90136 0.00061 0.00522 0.00310 0.00804 1.90940 A10 1.92359 -0.00011 -0.00339 0.00307 -0.00093 1.92266 A11 1.90810 0.00009 0.00281 0.00083 0.00349 1.91159 A12 1.85687 -0.00008 0.00308 -0.00117 0.00209 1.85896 A13 1.93685 0.00017 -0.00352 0.00298 0.00067 1.93752 A14 1.91058 0.00002 0.00227 -0.00176 0.00006 1.91065 A15 1.92692 -0.00036 -0.00362 -0.00030 -0.00422 1.92270 A16 1.90792 0.00020 0.00270 0.00005 0.00244 1.91035 A17 1.92672 -0.00021 -0.00241 -0.00155 -0.00437 1.92235 A18 1.85288 0.00019 0.00504 0.00043 0.00570 1.85858 A19 1.95775 0.00000 -0.00024 0.00468 0.00502 1.96277 A20 1.92330 -0.00014 -0.00273 -0.00355 -0.00671 1.91659 A21 1.91455 -0.00017 0.00184 0.00061 0.00254 1.91709 A22 1.92959 -0.00013 -0.00158 -0.00336 -0.00500 1.92459 A23 1.89102 0.00026 0.00200 -0.00063 0.00105 1.89207 A24 1.84385 0.00020 0.00084 0.00216 0.00316 1.84701 A25 2.15224 -0.00073 -0.00086 0.00024 0.00047 2.15272 A26 2.01065 0.00002 -0.00104 -0.00210 -0.00359 2.00706 A27 2.12019 0.00072 0.00165 0.00191 0.00309 2.12328 A28 2.15998 -0.00056 -0.00483 -0.00215 -0.00538 2.15459 A29 2.00510 -0.00020 0.00103 0.00027 0.00044 2.00554 A30 2.11794 0.00076 0.00407 0.00178 0.00498 2.12291 D1 0.70257 0.00076 0.02882 0.02145 0.05071 0.75327 D2 2.84590 0.00028 0.01954 0.02152 0.04137 2.88727 D3 -1.40740 0.00047 0.02614 0.02192 0.04819 -1.35921 D4 2.85834 0.00029 0.02724 0.01563 0.04318 2.90152 D5 -1.28151 -0.00019 0.01797 0.01570 0.03384 -1.24766 D6 0.74837 0.00001 0.02456 0.01610 0.04066 0.78904 D7 -1.40089 0.00022 0.03196 0.01358 0.04561 -1.35527 D8 0.74245 -0.00026 0.02268 0.01364 0.03628 0.77873 D9 2.77233 -0.00007 0.02928 0.01404 0.04310 2.81543 D10 -0.23580 -0.00021 -0.02239 -0.01568 -0.03822 -0.27401 D11 2.92546 -0.00018 -0.03024 -0.00968 -0.04031 2.88515 D12 -2.38671 0.00008 -0.02160 -0.00986 -0.03156 -2.41826 D13 0.77455 0.00011 -0.02946 -0.00386 -0.03364 0.74090 D14 1.87936 0.00037 -0.02399 -0.00835 -0.03214 1.84722 D15 -1.24258 0.00040 -0.03185 -0.00235 -0.03423 -1.27680 D16 -1.00520 -0.00068 -0.01583 -0.00198 -0.01803 -1.02323 D17 1.10221 -0.00031 -0.01331 -0.00116 -0.01452 1.08769 D18 3.13586 -0.00028 -0.00792 -0.00185 -0.01002 3.12584 D19 3.13594 -0.00020 -0.00837 -0.00030 -0.00883 3.12711 D20 -1.03984 0.00016 -0.00586 0.00052 -0.00532 -1.04515 D21 0.99381 0.00019 -0.00047 -0.00017 -0.00081 0.99299 D22 1.10085 -0.00009 -0.01180 -0.00114 -0.01288 1.08797 D23 -3.07493 0.00028 -0.00928 -0.00032 -0.00937 -3.08430 D24 -1.04128 0.00031 -0.00389 -0.00101 -0.00487 -1.04615 D25 0.80750 0.00050 -0.00560 -0.02128 -0.02682 0.78069 D26 2.96538 0.00023 -0.00969 -0.02490 -0.03464 2.93074 D27 -1.29488 0.00029 -0.00906 -0.02397 -0.03321 -1.32810 D28 -1.30148 0.00024 -0.00787 -0.02103 -0.02892 -1.33040 D29 0.85639 -0.00003 -0.01196 -0.02465 -0.03675 0.81965 D30 2.87932 0.00003 -0.01133 -0.02372 -0.03532 2.84400 D31 2.94975 0.00002 -0.01424 -0.02069 -0.03474 2.91501 D32 -1.17556 -0.00026 -0.01832 -0.02431 -0.04256 -1.21812 D33 0.84737 -0.00019 -0.01770 -0.02338 -0.04114 0.80623 D34 -0.34802 0.00028 0.01472 0.03158 0.04572 -0.30230 D35 2.80817 0.00021 0.02010 0.02836 0.04781 2.85598 D36 -2.50237 0.00056 0.01944 0.03529 0.05450 -2.44786 D37 0.65382 0.00049 0.02483 0.03207 0.05659 0.71041 D38 1.76795 0.00025 0.01802 0.03489 0.05284 1.82079 D39 -1.35905 0.00018 0.02340 0.03167 0.05493 -1.30411 D40 0.05659 -0.00024 0.00105 -0.01278 -0.01229 0.04430 D41 -3.10589 -0.00028 0.00934 -0.01917 -0.01012 -3.11601 D42 -3.10049 -0.00017 -0.00452 -0.00940 -0.01457 -3.11506 D43 0.02022 -0.00021 0.00377 -0.01579 -0.01240 0.00782 Item Value Threshold Converged? Maximum Force 0.002321 0.000450 NO RMS Force 0.000514 0.000300 NO Maximum Displacement 0.105775 0.001800 NO RMS Displacement 0.027751 0.001200 NO Predicted change in Energy=-1.116946D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.492407 0.080945 -0.095262 2 6 0 0.731233 -1.209150 0.249555 3 6 0 -0.680761 -1.194528 -0.351489 4 6 0 -1.485213 0.011160 0.160404 5 6 0 -0.687886 1.281930 0.141378 6 6 0 0.645807 1.311397 0.051720 7 1 0 2.394883 0.162290 0.539624 8 1 0 1.291359 -2.088371 -0.115652 9 1 0 -0.611415 -1.149651 -1.456177 10 1 0 -2.408334 0.128467 -0.439645 11 1 0 -1.275121 2.194515 0.222893 12 1 0 1.198197 2.249138 0.063889 13 1 0 -1.822875 -0.175702 1.202593 14 1 0 -1.207849 -2.134428 -0.108344 15 1 0 0.664017 -1.313686 1.350245 16 1 0 1.857327 0.030322 -1.144131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537085 0.000000 3 C 2.532814 1.534664 0.000000 4 C 2.989391 2.531746 1.537160 0.000000 5 C 2.500409 2.868986 2.525038 1.500316 0.000000 6 C 1.500783 2.529742 2.863917 2.498735 1.337028 7 H 1.106418 2.175482 3.477733 3.901511 3.303886 8 H 2.178708 1.104602 2.178034 3.491931 3.916938 9 H 2.791509 2.171582 1.107772 2.173554 2.910432 10 H 3.916202 3.481537 2.177750 1.107236 2.151280 11 H 3.496800 3.951089 3.488379 2.194330 1.088256 12 H 2.193844 3.494608 3.944853 3.495505 2.121039 13 H 3.569509 2.915436 2.181193 1.111347 2.130509 14 H 3.492769 2.178135 1.104695 2.180069 3.464711 15 H 2.172722 1.107684 2.172216 2.791080 3.166422 16 H 1.111690 2.178702 2.927530 3.588140 3.114027 6 7 8 9 10 6 C 0.000000 7 H 2.148898 0.000000 8 H 3.464560 2.590874 0.000000 9 H 3.148193 3.839563 2.509732 0.000000 10 H 3.311878 4.902143 4.325167 2.428134 0.000000 11 H 2.121123 4.207040 5.004452 3.800424 2.447791 12 H 1.088412 2.452206 4.342223 4.139694 4.214007 13 H 3.103283 4.282902 3.885167 3.079817 1.769810 14 H 3.916040 4.321395 2.499643 1.772618 2.582948 15 H 2.928748 2.414852 1.772724 3.087012 3.837037 16 H 2.130491 1.772403 2.422179 2.753979 4.324557 11 12 13 14 15 11 H 0.000000 12 H 2.479026 0.000000 13 H 2.622551 4.037744 0.000000 14 H 4.342118 5.003436 2.435861 0.000000 15 H 4.163971 3.825412 2.738876 2.510972 0.000000 16 H 4.045332 2.610921 4.369605 3.892853 3.074453 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 1.490307 0.072796 -0.108305 2 6 0 0.716523 -1.189911 0.303351 3 6 0 -0.689504 -1.200877 -0.311598 4 6 0 -1.490054 0.037927 0.121235 5 6 0 -0.683382 1.300074 0.036288 6 6 0 0.651288 1.315352 -0.041607 7 1 0 2.387225 0.184940 0.529757 8 1 0 1.273728 -2.092634 -0.004483 9 1 0 -0.609253 -1.220872 -1.416279 10 1 0 -2.406508 0.126261 -0.493811 11 1 0 -1.264734 2.219762 0.058713 12 1 0 1.210326 2.248496 -0.078489 13 1 0 -1.839034 -0.085663 1.169105 14 1 0 -1.225703 -2.121476 -0.019470 15 1 0 0.638007 -1.229719 1.407532 16 1 0 1.864883 -0.041262 -1.148756 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7075340 4.5423868 2.5416352 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 146.4261631673 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: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\Exercise 1\Product2 Min PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001670 0.000913 -0.000817 Ang= 0.24 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) = -0.615880518865E-02 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 0.9997 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 -0.000471224 -0.000082680 -0.001071271 2 6 -0.000359139 0.000373347 0.000798843 3 6 0.000155990 0.000267136 -0.000536295 4 6 0.000024285 -0.000394890 0.000512150 5 6 0.000253640 0.000119398 -0.000095069 6 6 -0.000167128 -0.000103532 0.000100654 7 1 0.000549224 0.000060205 0.000284684 8 1 0.000097750 -0.000090655 0.000189767 9 1 -0.000205798 -0.000138449 0.000268861 10 1 0.000005938 0.000031328 -0.000284285 11 1 -0.000055404 0.000065213 0.000365795 12 1 0.000044279 0.000062493 -0.000310798 13 1 0.000059741 -0.000118530 -0.000240231 14 1 -0.000121748 0.000065031 -0.000133888 15 1 0.000064648 -0.000191192 -0.000272201 16 1 0.000124944 0.000075779 0.000423284 ------------------------------------------------------------------- Cartesian Forces: Max 0.001071271 RMS 0.000307834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000615772 RMS 0.000143607 Search for a local minimum. Step number 19 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 DE= -1.50D-04 DEPred=-1.12D-04 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 2.32D-01 DXNew= 4.1278D+00 6.9587D-01 Trust test= 1.34D+00 RLast= 2.32D-01 DXMaxT set to 2.45D+00 ITU= 1 1 1 1 0 -1 1 0 0 1 1 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00118 0.00344 0.00974 0.01549 0.01792 Eigenvalues --- 0.02935 0.03113 0.04371 0.04611 0.04767 Eigenvalues --- 0.05016 0.05457 0.05750 0.07440 0.08029 Eigenvalues --- 0.08145 0.09380 0.09443 0.09604 0.11759 Eigenvalues --- 0.12170 0.15985 0.16216 0.18424 0.19177 Eigenvalues --- 0.21632 0.26586 0.27544 0.28325 0.30306 Eigenvalues --- 0.31286 0.31424 0.31565 0.31929 0.32232 Eigenvalues --- 0.32387 0.32708 0.33739 0.35443 0.36759 Eigenvalues --- 0.46399 0.74470 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-6.53866922D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.31993 -0.37644 0.02501 0.13236 -0.10086 Iteration 1 RMS(Cart)= 0.01041827 RMS(Int)= 0.00007669 Iteration 2 RMS(Cart)= 0.00007317 RMS(Int)= 0.00005221 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90467 0.00022 -0.00168 0.00158 -0.00013 2.90454 R2 2.83607 -0.00003 -0.00085 0.00102 0.00015 2.83622 R3 2.09083 0.00062 0.00031 0.00200 0.00230 2.09313 R4 2.10079 -0.00036 0.00001 -0.00110 -0.00108 2.09971 R5 2.90010 0.00018 -0.00183 0.00129 -0.00053 2.89956 R6 2.08740 0.00006 0.00137 -0.00049 0.00088 2.08828 R7 2.09322 -0.00026 -0.00065 -0.00082 -0.00147 2.09175 R8 2.90481 -0.00031 0.00066 -0.00179 -0.00111 2.90370 R9 2.09339 -0.00029 -0.00056 -0.00093 -0.00149 2.09190 R10 2.08757 -0.00003 0.00143 -0.00084 0.00059 2.08816 R11 2.83519 0.00016 0.00061 0.00054 0.00118 2.83636 R12 2.09237 0.00015 0.00057 0.00048 0.00105 2.09342 R13 2.10014 -0.00022 -0.00093 -0.00059 -0.00151 2.09863 R14 2.52662 -0.00014 0.00084 -0.00075 0.00009 2.52671 R15 2.05650 0.00011 0.00031 0.00006 0.00037 2.05687 R16 2.05680 0.00007 0.00016 -0.00004 0.00011 2.05691 A1 1.96797 -0.00010 -0.00090 -0.00224 -0.00337 1.96459 A2 1.91443 0.00008 -0.00103 0.00146 0.00051 1.91493 A3 1.91345 0.00009 0.00214 0.00050 0.00268 1.91614 A4 1.92160 -0.00007 -0.00119 0.00064 -0.00048 1.92112 A5 1.89116 0.00013 0.00154 0.00093 0.00254 1.89370 A6 1.85146 -0.00012 -0.00045 -0.00126 -0.00173 1.84973 A7 1.93882 -0.00006 -0.00397 -0.00029 -0.00443 1.93438 A8 1.92067 -0.00008 0.00004 0.00049 0.00059 1.92126 A9 1.90940 0.00017 0.00258 0.00062 0.00323 1.91264 A10 1.92266 0.00003 0.00043 0.00076 0.00123 1.92389 A11 1.91159 0.00005 0.00132 0.00026 0.00163 1.91323 A12 1.85896 -0.00013 -0.00016 -0.00190 -0.00209 1.85686 A13 1.93752 -0.00017 -0.00067 -0.00139 -0.00218 1.93534 A14 1.91065 0.00014 0.00040 0.00211 0.00255 1.91320 A15 1.92270 0.00015 -0.00034 0.00142 0.00110 1.92381 A16 1.91035 0.00011 0.00103 0.00016 0.00120 1.91155 A17 1.92235 -0.00011 -0.00058 -0.00138 -0.00191 1.92043 A18 1.85858 -0.00012 0.00025 -0.00087 -0.00065 1.85793 A19 1.96277 0.00010 0.00068 0.00030 0.00088 1.96365 A20 1.91659 -0.00004 -0.00097 -0.00157 -0.00251 1.91408 A21 1.91709 -0.00018 0.00023 -0.00053 -0.00026 1.91683 A22 1.92459 -0.00010 -0.00084 -0.00167 -0.00248 1.92211 A23 1.89207 0.00014 0.00005 0.00242 0.00252 1.89459 A24 1.84701 0.00009 0.00086 0.00114 0.00197 1.84898 A25 2.15272 -0.00003 -0.00021 0.00083 0.00049 2.15321 A26 2.00706 -0.00001 -0.00071 -0.00037 -0.00101 2.00605 A27 2.12328 0.00004 0.00092 -0.00048 0.00052 2.12380 A28 2.15459 0.00003 -0.00134 0.00023 -0.00128 2.15331 A29 2.00554 -0.00005 -0.00002 0.00029 0.00037 2.00591 A30 2.12291 0.00002 0.00131 -0.00046 0.00095 2.12386 D1 0.75327 0.00020 0.01531 0.00312 0.01840 0.77167 D2 2.88727 0.00015 0.01317 0.00422 0.01738 2.90465 D3 -1.35921 0.00006 0.01450 0.00257 0.01708 -1.34213 D4 2.90152 0.00010 0.01237 0.00346 0.01580 2.91732 D5 -1.24766 0.00006 0.01023 0.00456 0.01477 -1.23289 D6 0.78904 -0.00004 0.01156 0.00291 0.01448 0.80351 D7 -1.35527 0.00005 0.01247 0.00307 0.01554 -1.33973 D8 0.77873 0.00000 0.01033 0.00417 0.01451 0.79324 D9 2.81543 -0.00009 0.01166 0.00252 0.01422 2.82965 D10 -0.27401 0.00003 -0.00992 0.00347 -0.00641 -0.28043 D11 2.88515 0.00001 -0.00852 -0.00051 -0.00900 2.87615 D12 -2.41826 0.00005 -0.00706 0.00269 -0.00434 -2.42261 D13 0.74090 0.00003 -0.00565 -0.00130 -0.00692 0.73398 D14 1.84722 0.00016 -0.00674 0.00331 -0.00345 1.84377 D15 -1.27680 0.00014 -0.00534 -0.00067 -0.00603 -1.28283 D16 -1.02323 -0.00025 -0.00808 -0.00432 -0.01234 -1.03557 D17 1.08769 -0.00013 -0.00696 -0.00362 -0.01057 1.07712 D18 3.12584 -0.00010 -0.00663 -0.00261 -0.00920 3.11664 D19 3.12711 -0.00014 -0.00571 -0.00527 -0.01094 3.11618 D20 -1.04515 -0.00002 -0.00460 -0.00457 -0.00916 -1.05432 D21 0.99299 0.00000 -0.00426 -0.00356 -0.00780 0.98520 D22 1.08797 -0.00004 -0.00654 -0.00356 -0.01008 1.07789 D23 -3.08430 0.00008 -0.00542 -0.00286 -0.00831 -3.09260 D24 -1.04615 0.00011 -0.00509 -0.00185 -0.00694 -1.05309 D25 0.78069 0.00012 -0.00454 -0.00141 -0.00598 0.77471 D26 2.93074 0.00002 -0.00587 -0.00449 -0.01038 2.92036 D27 -1.32810 0.00000 -0.00527 -0.00432 -0.00959 -1.33769 D28 -1.33040 -0.00002 -0.00529 -0.00326 -0.00855 -1.33895 D29 0.81965 -0.00012 -0.00662 -0.00634 -0.01295 0.80670 D30 2.84400 -0.00013 -0.00602 -0.00618 -0.01216 2.83184 D31 2.91501 0.00012 -0.00585 -0.00149 -0.00736 2.90765 D32 -1.21812 0.00002 -0.00718 -0.00458 -0.01176 -1.22988 D33 0.80623 0.00001 -0.00658 -0.00441 -0.01097 0.79526 D34 -0.30230 0.00008 0.01168 0.00763 0.01933 -0.28297 D35 2.85598 0.00008 0.01041 0.00869 0.01913 2.87511 D36 -2.44786 0.00014 0.01308 0.01066 0.02375 -2.42411 D37 0.71041 0.00014 0.01181 0.01173 0.02355 0.73397 D38 1.82079 0.00001 0.01249 0.00884 0.02132 1.84211 D39 -1.30411 0.00001 0.01122 0.00990 0.02112 -1.28300 D40 0.04430 -0.00021 -0.00430 -0.00929 -0.01357 0.03073 D41 -3.11601 -0.00019 -0.00580 -0.00504 -0.01083 -3.12684 D42 -3.11506 -0.00021 -0.00298 -0.01042 -0.01337 -3.12843 D43 0.00782 -0.00019 -0.00448 -0.00617 -0.01063 -0.00281 Item Value Threshold Converged? Maximum Force 0.000616 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.050656 0.001800 NO RMS Displacement 0.010428 0.001200 NO Predicted change in Energy=-1.997928D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.491329 0.080160 -0.102941 2 6 0 0.730297 -1.206137 0.255790 3 6 0 -0.678300 -1.194424 -0.352522 4 6 0 -1.485077 0.009951 0.157033 5 6 0 -0.686425 1.280750 0.150600 6 6 0 0.646621 1.311107 0.051429 7 1 0 2.401478 0.162750 0.522894 8 1 0 1.291674 -2.090099 -0.097264 9 1 0 -0.606123 -1.151073 -1.456299 10 1 0 -2.400202 0.131706 -0.455279 11 1 0 -1.273242 2.192095 0.249699 12 1 0 1.199643 2.248551 0.063121 13 1 0 -1.834891 -0.182285 1.193369 14 1 0 -1.206928 -2.134022 -0.110139 15 1 0 0.659085 -1.300454 1.356367 16 1 0 1.846838 0.026073 -1.154258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537016 0.000000 3 C 2.528665 1.534382 0.000000 4 C 2.988563 2.529131 1.536573 0.000000 5 C 2.499663 2.864049 2.525804 1.500938 0.000000 6 C 1.500864 2.526912 2.862914 2.499659 1.337075 7 H 1.107638 2.176705 3.477544 3.906727 3.305098 8 H 2.179430 1.105070 2.179034 3.490734 3.916240 9 H 2.783310 2.172625 1.106983 2.173333 2.915876 10 H 3.907789 3.477854 2.175804 1.107792 2.150447 11 H 3.496782 3.944894 3.490722 2.194360 1.088451 12 H 2.194214 3.491744 3.943794 3.496837 2.121685 13 H 3.579530 2.916765 2.179886 1.110548 2.132325 14 H 3.490451 2.178925 1.105007 2.178387 3.464040 15 H 2.174467 1.106904 2.172589 2.784420 3.150696 16 H 1.111116 2.180193 2.916971 3.580699 3.113566 6 7 8 9 10 6 C 0.000000 7 H 2.149541 0.000000 8 H 3.465026 2.586811 0.000000 9 H 3.147211 3.832623 2.516024 0.000000 10 H 3.306187 4.900400 4.323718 2.422040 0.000000 11 H 2.121633 4.206715 5.003635 3.812118 2.451986 12 H 1.088472 2.450788 4.342588 4.138462 4.208166 13 H 3.113221 4.302954 3.883413 3.077199 1.770934 14 H 3.915439 4.323944 2.499021 1.771808 2.583902 15 H 2.919464 2.423134 1.771088 3.087742 3.833064 16 H 2.132021 1.771763 2.429738 2.737503 4.305471 11 12 13 14 15 11 H 0.000000 12 H 2.480557 0.000000 13 H 2.616036 4.049052 0.000000 14 H 4.341564 5.002854 2.429557 0.000000 15 H 4.142041 3.815773 2.738026 2.515448 0.000000 16 H 4.049401 2.615393 4.371487 3.883514 3.077933 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 1.489810 0.056269 -0.114183 2 6 0 0.702667 -1.193328 0.311650 3 6 0 -0.699082 -1.194178 -0.312390 4 6 0 -1.489922 0.051876 0.115367 5 6 0 -0.669117 1.306384 0.042538 6 6 0 0.665219 1.308296 -0.042974 7 1 0 2.394682 0.160689 0.516027 8 1 0 1.252135 -2.106113 0.018241 9 1 0 -0.614637 -1.217967 -1.415892 10 1 0 -2.396332 0.152298 -0.513553 11 1 0 -1.240889 2.231780 0.080537 12 1 0 1.234419 2.235312 -0.080705 13 1 0 -1.853848 -0.072277 1.157220 14 1 0 -1.246582 -2.108600 -0.020643 15 1 0 0.618328 -1.220614 1.414999 16 1 0 1.855273 -0.066418 -1.156278 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7106514 4.5437811 2.5453526 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 146.4500611860 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: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\Exercise 1\Product2 Min PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.000505 0.000486 0.005054 Ang= 0.58 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) = -0.618214884150E-02 A.U. after 10 cycles NFock= 9 Conv=0.72D-08 -V/T= 0.9997 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 0.000123112 0.000077752 -0.000294752 2 6 0.000148746 -0.000066136 -0.000161680 3 6 -0.000093491 -0.000345661 0.000067608 4 6 -0.000146707 0.000285528 0.000068906 5 6 0.000075635 -0.000012195 -0.000041868 6 6 -0.000169518 -0.000063361 0.000177126 7 1 0.000059800 0.000005741 0.000026083 8 1 -0.000022686 0.000101589 0.000131890 9 1 -0.000023195 -0.000114462 -0.000027502 10 1 -0.000011688 0.000126014 -0.000004112 11 1 0.000020027 -0.000001057 0.000088668 12 1 -0.000037305 0.000010345 -0.000141884 13 1 -0.000041995 0.000003194 0.000012366 14 1 0.000043613 0.000016122 -0.000184724 15 1 0.000052634 -0.000001465 0.000029717 16 1 0.000023017 -0.000021948 0.000254157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000345661 RMS 0.000118442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000431773 RMS 0.000078701 Search for a local minimum. Step number 20 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 DE= -2.33D-05 DEPred=-2.00D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 8.81D-02 DXNew= 4.1278D+00 2.6416D-01 Trust test= 1.17D+00 RLast= 8.81D-02 DXMaxT set to 2.45D+00 ITU= 1 1 1 1 1 0 -1 1 0 0 1 1 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00124 0.00334 0.00794 0.01556 0.01731 Eigenvalues --- 0.02960 0.03125 0.04421 0.04694 0.04745 Eigenvalues --- 0.04970 0.05425 0.05748 0.07437 0.08084 Eigenvalues --- 0.08124 0.09354 0.09535 0.09622 0.11619 Eigenvalues --- 0.12155 0.15987 0.16244 0.18507 0.19191 Eigenvalues --- 0.21681 0.27009 0.27649 0.28696 0.30561 Eigenvalues --- 0.31307 0.31432 0.31607 0.31904 0.32053 Eigenvalues --- 0.32240 0.32675 0.33698 0.35442 0.37018 Eigenvalues --- 0.47442 0.74458 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.20741656D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15238 -0.17538 0.02093 -0.00994 0.01201 Iteration 1 RMS(Cart)= 0.00175236 RMS(Int)= 0.00003637 Iteration 2 RMS(Cart)= 0.00000276 RMS(Int)= 0.00003630 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90454 0.00009 0.00013 -0.00019 -0.00004 2.90450 R2 2.83622 0.00005 0.00010 -0.00027 -0.00017 2.83605 R3 2.09313 0.00006 0.00046 -0.00004 0.00042 2.09356 R4 2.09971 -0.00023 -0.00026 -0.00064 -0.00089 2.09881 R5 2.89956 0.00028 -0.00002 0.00024 0.00021 2.89978 R6 2.08828 -0.00013 0.00011 -0.00044 -0.00032 2.08796 R7 2.09175 0.00003 -0.00024 0.00012 -0.00012 2.09163 R8 2.90370 0.00043 -0.00019 0.00158 0.00139 2.90510 R9 2.09190 0.00002 -0.00023 0.00011 -0.00012 2.09178 R10 2.08816 -0.00008 0.00003 -0.00017 -0.00014 2.08802 R11 2.83636 -0.00006 0.00020 -0.00033 -0.00015 2.83621 R12 2.09342 0.00003 0.00008 0.00017 0.00025 2.09367 R13 2.09863 0.00002 -0.00020 0.00002 -0.00018 2.09845 R14 2.52671 -0.00011 0.00006 -0.00012 -0.00006 2.52664 R15 2.05687 0.00000 0.00002 0.00006 0.00008 2.05695 R16 2.05691 -0.00001 0.00004 0.00001 0.00005 2.05696 A1 1.96459 -0.00008 -0.00009 -0.00034 -0.00028 1.96431 A2 1.91493 0.00005 -0.00009 -0.00018 -0.00032 1.91461 A3 1.91614 -0.00001 0.00045 0.00016 0.00059 1.91672 A4 1.92112 0.00000 -0.00038 -0.00035 -0.00077 1.92034 A5 1.89370 0.00009 0.00053 0.00094 0.00143 1.89512 A6 1.84973 -0.00004 -0.00046 -0.00020 -0.00064 1.84909 A7 1.93438 0.00004 -0.00028 0.00058 0.00042 1.93480 A8 1.92126 -0.00003 0.00004 0.00003 0.00002 1.92128 A9 1.91264 -0.00004 0.00041 -0.00056 -0.00016 1.91248 A10 1.92389 0.00003 0.00011 0.00041 0.00049 1.92438 A11 1.91323 0.00002 0.00023 -0.00024 -0.00004 1.91319 A12 1.85686 -0.00003 -0.00053 -0.00026 -0.00078 1.85609 A13 1.93534 -0.00012 -0.00045 -0.00002 -0.00038 1.93496 A14 1.91320 -0.00001 0.00050 -0.00070 -0.00024 1.91296 A15 1.92381 0.00009 0.00028 0.00014 0.00039 1.92419 A16 1.91155 0.00007 0.00021 0.00038 0.00057 1.91212 A17 1.92043 0.00007 -0.00015 0.00096 0.00077 1.92121 A18 1.85793 -0.00010 -0.00038 -0.00078 -0.00115 1.85679 A19 1.96365 -0.00003 -0.00037 0.00014 -0.00013 1.96352 A20 1.91408 0.00010 -0.00009 0.00042 0.00029 1.91437 A21 1.91683 0.00001 -0.00007 0.00040 0.00032 1.91715 A22 1.92211 -0.00007 -0.00017 -0.00124 -0.00144 1.92067 A23 1.89459 0.00000 0.00044 0.00028 0.00070 1.89529 A24 1.84898 -0.00002 0.00029 -0.00001 0.00030 1.84928 A25 2.15321 0.00006 -0.00018 0.00032 0.00024 2.15345 A26 2.00605 -0.00002 0.00005 -0.00022 -0.00020 2.00585 A27 2.12380 -0.00004 0.00011 -0.00010 -0.00003 2.12377 A28 2.15331 0.00013 -0.00004 0.00039 0.00046 2.15377 A29 2.00591 -0.00004 0.00000 -0.00023 -0.00028 2.00563 A30 2.12386 -0.00009 0.00005 -0.00017 -0.00018 2.12368 D1 0.77167 0.00002 -0.00091 0.00035 -0.00055 0.77112 D2 2.90465 0.00007 -0.00092 0.00127 0.00036 2.90500 D3 -1.34213 0.00000 -0.00130 0.00064 -0.00067 -1.34280 D4 2.91732 0.00000 -0.00152 -0.00047 -0.00198 2.91534 D5 -1.23289 0.00004 -0.00153 0.00045 -0.00107 -1.23396 D6 0.80351 -0.00002 -0.00191 -0.00018 -0.00209 0.80142 D7 -1.33973 -0.00003 -0.00187 -0.00072 -0.00259 -1.34233 D8 0.79324 0.00002 -0.00188 0.00020 -0.00168 0.79156 D9 2.82965 -0.00005 -0.00225 -0.00043 -0.00271 2.82694 D10 -0.28043 0.00003 0.00291 0.00017 0.00306 -0.27737 D11 2.87615 0.00005 0.00257 0.00126 0.00381 2.87997 D12 -2.42261 0.00002 0.00336 0.00089 0.00423 -2.41838 D13 0.73398 0.00004 0.00302 0.00198 0.00498 0.73896 D14 1.84377 0.00003 0.00381 0.00079 0.00461 1.84838 D15 -1.28283 0.00005 0.00348 0.00188 0.00536 -1.27747 D16 -1.03557 0.00002 -0.00110 0.00088 -0.00027 -1.03583 D17 1.07712 0.00003 -0.00080 0.00087 0.00005 1.07718 D18 3.11664 -0.00005 -0.00080 -0.00042 -0.00125 3.11539 D19 3.11618 0.00001 -0.00105 0.00017 -0.00090 3.11527 D20 -1.05432 0.00001 -0.00075 0.00016 -0.00059 -1.05490 D21 0.98520 -0.00006 -0.00075 -0.00113 -0.00189 0.98331 D22 1.07789 0.00001 -0.00060 0.00039 -0.00022 1.07767 D23 -3.09260 0.00002 -0.00031 0.00039 0.00010 -3.09251 D24 -1.05309 -0.00006 -0.00031 -0.00090 -0.00121 -1.05430 D25 0.77471 -0.00006 0.00137 -0.00238 -0.00101 0.77370 D26 2.92036 -0.00009 0.00082 -0.00358 -0.00275 2.91761 D27 -1.33769 -0.00005 0.00108 -0.00311 -0.00203 -1.33972 D28 -1.33895 -0.00001 0.00090 -0.00174 -0.00085 -1.33980 D29 0.80670 -0.00005 0.00035 -0.00293 -0.00259 0.80411 D30 2.83184 0.00000 0.00061 -0.00247 -0.00187 2.82996 D31 2.90765 0.00002 0.00132 -0.00157 -0.00025 2.90741 D32 -1.22988 -0.00001 0.00077 -0.00276 -0.00198 -1.23186 D33 0.79526 0.00003 0.00103 -0.00230 -0.00127 0.79399 D34 -0.28297 0.00002 0.00053 0.00255 0.00306 -0.27991 D35 2.87511 0.00003 -0.00021 0.00298 0.00276 2.87787 D36 -2.42411 -0.00004 0.00104 0.00281 0.00383 -2.42028 D37 0.73397 -0.00003 0.00030 0.00325 0.00352 0.73749 D38 1.84211 0.00001 0.00052 0.00334 0.00386 1.84597 D39 -1.28300 0.00003 -0.00022 0.00378 0.00356 -1.27944 D40 0.03073 -0.00004 -0.00278 -0.00152 -0.00432 0.02641 D41 -3.12684 -0.00006 -0.00242 -0.00268 -0.00513 -3.13197 D42 -3.12843 -0.00005 -0.00200 -0.00199 -0.00400 -3.13243 D43 -0.00281 -0.00007 -0.00164 -0.00315 -0.00481 -0.00762 Item Value Threshold Converged? Maximum Force 0.000432 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.009504 0.001800 NO RMS Displacement 0.001752 0.001200 NO Predicted change in Energy=-2.192272D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.491477 0.080175 -0.103360 2 6 0 0.730307 -1.205979 0.255499 3 6 0 -0.678485 -1.194768 -0.352657 4 6 0 -1.485536 0.010093 0.157542 5 6 0 -0.686414 1.280505 0.152191 6 6 0 0.646388 1.310853 0.050208 7 1 0 2.400638 0.163494 0.524208 8 1 0 1.291958 -2.089959 -0.096533 9 1 0 -0.606221 -1.151756 -1.456378 10 1 0 -2.399643 0.133843 -0.456128 11 1 0 -1.272870 2.191800 0.254302 12 1 0 1.199076 2.248565 0.058092 13 1 0 -1.836885 -0.182799 1.193134 14 1 0 -1.206698 -2.134763 -0.111260 15 1 0 0.659238 -1.300053 1.356044 16 1 0 1.849449 0.025398 -1.153304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536995 0.000000 3 C 2.529103 1.534495 0.000000 4 C 2.989245 2.529503 1.537310 0.000000 5 C 2.499861 2.863629 2.526244 1.500857 0.000000 6 C 1.500775 2.526585 2.862818 2.499719 1.337042 7 H 1.107862 2.176618 3.477753 3.906446 3.303936 8 H 2.179298 1.104898 2.179361 3.491310 3.916101 9 H 2.783640 2.172503 1.106920 2.174357 2.917159 10 H 3.907447 3.478236 2.176764 1.107925 2.149428 11 H 3.496926 3.944315 3.491494 2.194182 1.088493 12 H 2.193964 3.491788 3.943411 3.496825 2.121572 13 H 3.581626 2.918309 2.180697 1.110452 2.132699 14 H 3.490868 2.179252 1.104931 2.179544 3.464701 15 H 2.174284 1.106842 2.172613 2.784411 3.149495 16 H 1.110643 2.180252 2.918954 3.583389 3.116121 6 7 8 9 10 6 C 0.000000 7 H 2.149070 0.000000 8 H 3.464653 2.586995 0.000000 9 H 3.146947 3.833250 2.516443 0.000000 10 H 3.304548 4.899453 4.324642 2.422732 0.000000 11 H 2.121620 4.204941 5.003487 3.814475 2.451431 12 H 1.088499 2.451231 4.342272 4.137016 4.205621 13 H 3.115111 4.303949 3.884605 3.077877 1.771164 14 H 3.915644 4.324197 2.499101 1.770937 2.586238 15 H 2.919281 2.422063 1.770386 3.087571 3.833638 16 H 2.132650 1.771138 2.429465 2.740048 4.307273 11 12 13 14 15 11 H 0.000000 12 H 2.480370 0.000000 13 H 2.615002 4.051778 0.000000 14 H 4.342483 5.002998 2.430790 0.000000 15 H 4.140037 3.816908 2.739603 2.516235 0.000000 16 H 4.052596 2.613989 4.374720 3.884866 3.077377 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 1.490030 0.058074 -0.113852 2 6 0 0.704027 -1.192239 0.311905 3 6 0 -0.697604 -1.195358 -0.312671 4 6 0 -1.490426 0.050349 0.115082 5 6 0 -0.670632 1.305496 0.043572 6 6 0 0.663531 1.308816 -0.044065 7 1 0 2.393458 0.164528 0.518478 8 1 0 1.254998 -2.104377 0.019955 9 1 0 -0.612485 -1.219568 -1.416048 10 1 0 -2.395568 0.151477 -0.515780 11 1 0 -1.243203 2.230339 0.084138 12 1 0 1.231353 2.236551 -0.085481 13 1 0 -1.856275 -0.074739 1.156049 14 1 0 -1.243742 -2.110847 -0.022005 15 1 0 0.619303 -1.219202 1.415170 16 1 0 1.858610 -0.064995 -1.154300 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7106832 4.5423584 2.5450313 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 146.4441455075 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: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\Exercise 1\Product2 Min PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000053 0.000139 -0.000599 Ang= 0.07 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) = -0.618470803209E-02 A.U. after 10 cycles NFock= 9 Conv=0.34D-08 -V/T= 0.9997 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 0.000140462 0.000054342 -0.000058578 2 6 0.000057141 -0.000084494 -0.000131947 3 6 -0.000163780 -0.000042473 0.000187250 4 6 0.000009730 -0.000023554 -0.000123922 5 6 0.000103329 -0.000015220 -0.000005571 6 6 -0.000142805 0.000025768 0.000052810 7 1 0.000022811 -0.000006756 0.000001205 8 1 -0.000015519 0.000035558 0.000045005 9 1 -0.000047031 -0.000010623 -0.000036969 10 1 0.000017802 0.000002820 0.000031955 11 1 0.000027878 0.000001675 0.000008511 12 1 -0.000028749 0.000015112 -0.000022590 13 1 -0.000009238 -0.000033244 -0.000009012 14 1 0.000013951 0.000072217 -0.000079522 15 1 0.000014316 0.000017021 0.000083798 16 1 -0.000000299 -0.000008148 0.000057576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187250 RMS 0.000065171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000134271 RMS 0.000034773 Search for a local minimum. Step number 21 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 DE= -2.56D-06 DEPred=-2.19D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.87D-02 DXNew= 4.1278D+00 5.6164D-02 Trust test= 1.17D+00 RLast= 1.87D-02 DXMaxT set to 2.45D+00 ITU= 1 1 1 1 1 1 0 -1 1 0 0 1 1 0 0 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00120 0.00329 0.00759 0.01547 0.01712 Eigenvalues --- 0.02965 0.03114 0.04452 0.04458 0.04751 Eigenvalues --- 0.05088 0.05455 0.05748 0.07461 0.08058 Eigenvalues --- 0.08241 0.09273 0.09612 0.09655 0.11524 Eigenvalues --- 0.12144 0.15983 0.16263 0.18057 0.19244 Eigenvalues --- 0.21442 0.26246 0.27542 0.30415 0.30496 Eigenvalues --- 0.31373 0.31446 0.31578 0.31865 0.32263 Eigenvalues --- 0.32398 0.33589 0.33862 0.35465 0.36950 Eigenvalues --- 0.44865 0.74283 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-2.18409229D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07681 0.01267 -0.13929 0.05228 -0.00247 Iteration 1 RMS(Cart)= 0.00054664 RMS(Int)= 0.00000747 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000746 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90450 0.00010 0.00026 -0.00001 0.00026 2.90475 R2 2.83605 0.00006 0.00015 -0.00010 0.00005 2.83611 R3 2.09356 0.00002 0.00023 -0.00017 0.00006 2.09361 R4 2.09881 -0.00005 -0.00023 -0.00005 -0.00028 2.09853 R5 2.89978 0.00013 0.00030 0.00003 0.00033 2.90010 R6 2.08796 -0.00005 -0.00018 -0.00006 -0.00024 2.08771 R7 2.09163 0.00008 -0.00006 0.00033 0.00028 2.09191 R8 2.90510 -0.00009 -0.00006 -0.00019 -0.00025 2.90485 R9 2.09178 0.00003 -0.00008 0.00020 0.00012 2.09189 R10 2.08802 -0.00009 -0.00022 -0.00010 -0.00032 2.08770 R11 2.83621 0.00002 0.00002 -0.00004 -0.00002 2.83619 R12 2.09367 -0.00003 -0.00002 -0.00006 -0.00008 2.09360 R13 2.09845 0.00000 0.00002 -0.00002 0.00000 2.09845 R14 2.52664 -0.00010 -0.00011 -0.00007 -0.00018 2.52646 R15 2.05695 -0.00001 0.00000 0.00000 0.00000 2.05695 R16 2.05696 0.00000 0.00001 0.00001 0.00003 2.05699 A1 1.96431 -0.00007 -0.00016 -0.00034 -0.00047 1.96385 A2 1.91461 0.00002 0.00012 -0.00010 0.00001 1.91462 A3 1.91672 0.00001 0.00003 0.00010 0.00012 1.91684 A4 1.92034 0.00003 0.00006 0.00005 0.00009 1.92044 A5 1.89512 0.00003 0.00017 0.00022 0.00038 1.89550 A6 1.84909 -0.00002 -0.00022 0.00011 -0.00011 1.84898 A7 1.93480 0.00003 0.00024 0.00010 0.00036 1.93516 A8 1.92128 -0.00001 0.00007 0.00009 0.00015 1.92144 A9 1.91248 -0.00003 -0.00013 -0.00035 -0.00049 1.91199 A10 1.92438 0.00001 0.00017 0.00012 0.00028 1.92466 A11 1.91319 0.00000 -0.00005 -0.00010 -0.00016 1.91303 A12 1.85609 0.00000 -0.00033 0.00015 -0.00017 1.85592 A13 1.93496 -0.00002 -0.00021 0.00019 0.00000 1.93496 A14 1.91296 0.00001 0.00019 -0.00008 0.00011 1.91307 A15 1.92419 0.00005 0.00030 0.00017 0.00047 1.92466 A16 1.91212 -0.00001 0.00001 -0.00025 -0.00023 1.91189 A17 1.92121 0.00000 0.00008 0.00014 0.00021 1.92141 A18 1.85679 -0.00003 -0.00038 -0.00020 -0.00057 1.85621 A19 1.96352 0.00001 -0.00015 0.00024 0.00011 1.96363 A20 1.91437 0.00001 0.00009 0.00005 0.00013 1.91450 A21 1.91715 -0.00003 -0.00010 -0.00020 -0.00030 1.91684 A22 1.92067 0.00000 -0.00011 -0.00005 -0.00016 1.92051 A23 1.89529 0.00001 0.00024 0.00008 0.00031 1.89559 A24 1.84928 0.00000 0.00005 -0.00015 -0.00009 1.84919 A25 2.15345 0.00005 0.00005 0.00023 0.00029 2.15374 A26 2.00585 0.00000 0.00006 -0.00007 -0.00002 2.00583 A27 2.12377 -0.00005 -0.00011 -0.00016 -0.00027 2.12350 A28 2.15377 0.00002 0.00019 -0.00009 0.00012 2.15388 A29 2.00563 0.00002 -0.00001 0.00011 0.00009 2.00572 A30 2.12368 -0.00004 -0.00017 -0.00003 -0.00021 2.12347 D1 0.77112 -0.00002 -0.00104 0.00124 0.00021 0.77133 D2 2.90500 0.00001 -0.00061 0.00152 0.00091 2.90591 D3 -1.34280 -0.00001 -0.00104 0.00154 0.00050 -1.34230 D4 2.91534 -0.00001 -0.00099 0.00100 0.00001 2.91535 D5 -1.23396 0.00001 -0.00056 0.00127 0.00071 -1.23325 D6 0.80142 -0.00001 -0.00099 0.00130 0.00030 0.80173 D7 -1.34233 -0.00001 -0.00117 0.00113 -0.00005 -1.34237 D8 0.79156 0.00001 -0.00074 0.00140 0.00065 0.79221 D9 2.82694 -0.00001 -0.00117 0.00143 0.00025 2.82719 D10 -0.27737 0.00000 0.00161 -0.00163 -0.00002 -0.27739 D11 2.87997 0.00001 0.00147 -0.00110 0.00037 2.88034 D12 -2.41838 0.00000 0.00153 -0.00130 0.00023 -2.41815 D13 0.73896 0.00001 0.00139 -0.00077 0.00061 0.73958 D14 1.84838 -0.00001 0.00166 -0.00157 0.00009 1.84847 D15 -1.27747 0.00000 0.00152 -0.00105 0.00048 -1.27699 D16 -1.03583 0.00001 -0.00007 0.00032 0.00024 -1.03559 D17 1.07718 0.00000 -0.00006 0.00009 0.00002 1.07720 D18 3.11539 0.00000 -0.00023 -0.00010 -0.00034 3.11505 D19 3.11527 0.00000 -0.00044 0.00007 -0.00039 3.11489 D20 -1.05490 -0.00002 -0.00044 -0.00017 -0.00060 -1.05551 D21 0.98331 -0.00001 -0.00061 -0.00036 -0.00097 0.98234 D22 1.07767 0.00000 -0.00012 -0.00013 -0.00025 1.07742 D23 -3.09251 -0.00002 -0.00011 -0.00036 -0.00047 -3.09297 D24 -1.05430 -0.00002 -0.00028 -0.00055 -0.00083 -1.05512 D25 0.77370 -0.00004 0.00061 -0.00170 -0.00109 0.77261 D26 2.91761 -0.00002 0.00043 -0.00156 -0.00113 2.91649 D27 -1.33972 -0.00003 0.00048 -0.00182 -0.00134 -1.34106 D28 -1.33980 -0.00003 0.00050 -0.00157 -0.00107 -1.34087 D29 0.80411 -0.00001 0.00032 -0.00143 -0.00111 0.80300 D30 2.82996 -0.00003 0.00037 -0.00169 -0.00132 2.82864 D31 2.90741 0.00001 0.00090 -0.00126 -0.00036 2.90705 D32 -1.23186 0.00003 0.00072 -0.00112 -0.00040 -1.23226 D33 0.79399 0.00001 0.00078 -0.00138 -0.00061 0.79338 D34 -0.27991 0.00001 -0.00026 0.00138 0.00112 -0.27879 D35 2.87787 0.00001 -0.00035 0.00148 0.00113 2.87899 D36 -2.42028 -0.00002 -0.00019 0.00119 0.00099 -2.41929 D37 0.73749 -0.00001 -0.00029 0.00129 0.00100 0.73849 D38 1.84597 -0.00002 -0.00032 0.00135 0.00102 1.84699 D39 -1.27944 -0.00001 -0.00042 0.00144 0.00103 -1.27841 D40 0.02641 -0.00001 -0.00095 0.00032 -0.00063 0.02577 D41 -3.13197 -0.00001 -0.00080 -0.00024 -0.00104 -3.13301 D42 -3.13243 -0.00001 -0.00085 0.00021 -0.00064 -3.13307 D43 -0.00762 -0.00002 -0.00070 -0.00035 -0.00105 -0.00867 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.002472 0.001800 NO RMS Displacement 0.000547 0.001200 YES Predicted change in Energy=-3.192989D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.491798 0.080282 -0.103684 2 6 0 0.730380 -1.205822 0.255412 3 6 0 -0.678713 -1.194945 -0.352488 4 6 0 -1.485622 0.010017 0.157298 5 6 0 -0.686225 1.280246 0.152638 6 6 0 0.646448 1.310764 0.050290 7 1 0 2.401053 0.163532 0.523811 8 1 0 1.292027 -2.089962 -0.095824 9 1 0 -0.606826 -1.152212 -1.456308 10 1 0 -2.399295 0.134263 -0.456847 11 1 0 -1.272465 2.191584 0.255610 12 1 0 1.198804 2.248690 0.057784 13 1 0 -1.837744 -0.183283 1.192550 14 1 0 -1.206950 -2.134789 -0.111331 15 1 0 0.659380 -1.299148 1.356172 16 1 0 1.849728 0.025433 -1.153481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537130 0.000000 3 C 2.529669 1.534668 0.000000 4 C 2.989662 2.529536 1.537178 0.000000 5 C 2.499880 2.863191 2.526218 1.500846 0.000000 6 C 1.500803 2.526326 2.863016 2.499823 1.336945 7 H 1.107892 2.176767 3.478264 3.906935 3.303952 8 H 2.179433 1.104771 2.179621 3.491320 3.915803 9 H 2.784395 2.172781 1.106983 2.174116 2.917509 10 H 3.907459 3.478218 2.176714 1.107884 2.149268 11 H 3.496832 3.943824 3.491548 2.194160 1.088493 12 H 2.194063 3.491723 3.943605 3.496813 2.121371 13 H 3.582672 2.918745 2.180357 1.110451 2.132916 14 H 3.491395 2.179617 1.104761 2.179452 3.464578 15 H 2.174150 1.106989 2.172757 2.784286 3.148400 16 H 1.110493 2.180346 2.919577 3.583705 3.116337 6 7 8 9 10 6 C 0.000000 7 H 2.149186 0.000000 8 H 3.464543 2.586914 0.000000 9 H 3.147504 3.833978 2.517128 0.000000 10 H 3.304223 4.899579 4.324739 2.422165 0.000000 11 H 2.121373 4.204718 5.003175 3.815064 2.451512 12 H 1.088512 2.451625 4.342371 4.137500 4.204992 13 H 3.115789 4.305216 3.884688 3.077406 1.771069 14 H 3.915743 4.324740 2.499427 1.770472 2.586438 15 H 2.918414 2.421918 1.770289 3.087865 3.833692 16 H 2.132844 1.770970 2.429931 2.741024 4.307126 11 12 13 14 15 11 H 0.000000 12 H 2.479832 0.000000 13 H 2.614840 4.052506 0.000000 14 H 4.342401 5.003113 2.430305 0.000000 15 H 4.138656 3.816274 2.739991 2.516952 0.000000 16 H 4.052880 2.614141 4.375485 3.885347 3.077305 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 1.490468 0.054429 -0.114117 2 6 0 0.701050 -1.193785 0.311970 3 6 0 -0.700864 -1.193759 -0.312404 4 6 0 -1.490420 0.054061 0.114754 5 6 0 -0.667202 1.306987 0.043850 6 6 0 0.666848 1.307089 -0.044097 7 1 0 2.394224 0.158604 0.518179 8 1 0 1.249722 -2.107452 0.020953 9 1 0 -0.616131 -1.218582 -1.415861 10 1 0 -2.394824 0.157856 -0.516663 11 1 0 -1.237236 2.233363 0.085144 12 1 0 1.236683 2.233583 -0.085993 13 1 0 -1.857411 -0.070403 1.155392 14 1 0 -1.249337 -2.107701 -0.021913 15 1 0 0.616283 -1.219656 1.415405 16 1 0 1.858746 -0.069745 -1.154380 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7112234 4.5415055 2.5448784 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 146.4427518602 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: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\Exercise 1\Product2 Min PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000036 0.000003 0.001257 Ang= 0.14 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) = -0.618505471249E-02 A.U. after 8 cycles NFock= 7 Conv=0.85D-08 -V/T= 0.9997 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 0.000029992 -0.000005591 -0.000000176 2 6 -0.000009687 -0.000035043 -0.000049413 3 6 0.000015582 0.000001902 0.000072591 4 6 -0.000004113 -0.000002068 -0.000046901 5 6 -0.000017346 -0.000007755 0.000022087 6 6 0.000008663 0.000025266 -0.000007055 7 1 -0.000000771 -0.000006389 -0.000001539 8 1 -0.000010155 0.000009849 0.000001388 9 1 -0.000002631 -0.000007352 -0.000022062 10 1 -0.000004537 0.000000947 0.000013107 11 1 0.000001722 0.000006257 -0.000004704 12 1 -0.000007264 0.000005675 0.000004292 13 1 -0.000010145 0.000001717 0.000006832 14 1 0.000011622 0.000008733 -0.000014278 15 1 -0.000000604 0.000006705 0.000024575 16 1 -0.000000330 -0.000002853 0.000001257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072591 RMS 0.000018498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033829 RMS 0.000007989 Search for a local minimum. Step number 22 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 19 20 21 22 DE= -3.47D-07 DEPred=-3.19D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 5.18D-03 DXMaxT set to 2.45D+00 ITU= 0 1 1 1 1 1 1 0 -1 1 0 0 1 1 0 0 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00121 0.00329 0.00773 0.01553 0.01747 Eigenvalues --- 0.02947 0.03107 0.04054 0.04428 0.04734 Eigenvalues --- 0.04978 0.05433 0.05748 0.07353 0.08042 Eigenvalues --- 0.08310 0.09226 0.09582 0.09808 0.11640 Eigenvalues --- 0.12113 0.15942 0.16011 0.18048 0.19157 Eigenvalues --- 0.21479 0.25467 0.27747 0.29953 0.30746 Eigenvalues --- 0.31370 0.31446 0.31626 0.32129 0.32296 Eigenvalues --- 0.32535 0.33742 0.34881 0.35528 0.37161 Eigenvalues --- 0.44969 0.75178 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.25632124D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.21732 -0.22256 -0.01817 0.03305 -0.00964 Iteration 1 RMS(Cart)= 0.00034715 RMS(Int)= 0.00000137 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90475 0.00001 0.00001 0.00005 0.00006 2.90481 R2 2.83611 0.00003 -0.00002 0.00011 0.00009 2.83619 R3 2.09361 0.00000 -0.00004 0.00003 -0.00002 2.09360 R4 2.09853 0.00000 -0.00002 -0.00001 -0.00003 2.09850 R5 2.90010 -0.00002 0.00002 -0.00010 -0.00008 2.90002 R6 2.08771 -0.00001 -0.00002 -0.00004 -0.00007 2.08765 R7 2.09191 0.00002 0.00008 0.00004 0.00011 2.09202 R8 2.90485 0.00000 -0.00002 0.00003 0.00001 2.90486 R9 2.09189 0.00002 0.00005 0.00005 0.00010 2.09199 R10 2.08770 -0.00002 -0.00003 -0.00004 -0.00007 2.08762 R11 2.83619 0.00000 -0.00002 0.00001 -0.00001 2.83618 R12 2.09360 0.00000 -0.00001 0.00000 -0.00002 2.09358 R13 2.09845 0.00001 0.00000 0.00004 0.00004 2.09849 R14 2.52646 0.00002 -0.00002 0.00003 0.00001 2.52647 R15 2.05695 0.00000 0.00000 0.00001 0.00001 2.05697 R16 2.05699 0.00000 0.00000 0.00000 0.00000 2.05699 A1 1.96385 -0.00001 -0.00005 -0.00007 -0.00012 1.96372 A2 1.91462 0.00000 -0.00002 0.00001 -0.00001 1.91461 A3 1.91684 0.00000 0.00000 -0.00001 -0.00001 1.91683 A4 1.92044 0.00001 0.00000 0.00010 0.00011 1.92055 A5 1.89550 0.00000 0.00004 -0.00002 0.00002 1.89553 A6 1.84898 0.00000 0.00003 -0.00001 0.00002 1.84900 A7 1.93516 0.00001 0.00007 -0.00003 0.00004 1.93519 A8 1.92144 0.00000 0.00001 0.00004 0.00006 1.92149 A9 1.91199 -0.00001 -0.00010 -0.00003 -0.00013 1.91186 A10 1.92466 0.00000 0.00002 -0.00001 0.00001 1.92467 A11 1.91303 0.00000 -0.00004 0.00000 -0.00003 1.91299 A12 1.85592 0.00000 0.00004 0.00003 0.00006 1.85598 A13 1.93496 0.00002 0.00006 0.00009 0.00015 1.93511 A14 1.91307 -0.00001 -0.00003 -0.00001 -0.00005 1.91302 A15 1.92466 0.00000 0.00003 -0.00003 0.00000 1.92466 A16 1.91189 0.00000 -0.00006 0.00002 -0.00003 1.91186 A17 1.92141 0.00000 0.00004 0.00003 0.00008 1.92149 A18 1.85621 0.00000 -0.00005 -0.00011 -0.00016 1.85605 A19 1.96363 0.00000 0.00005 0.00003 0.00007 1.96370 A20 1.91450 0.00001 0.00002 0.00007 0.00010 1.91460 A21 1.91684 0.00000 -0.00004 0.00002 -0.00002 1.91683 A22 1.92051 0.00000 -0.00002 0.00002 0.00000 1.92051 A23 1.89559 0.00000 0.00001 -0.00006 -0.00004 1.89555 A24 1.84919 -0.00001 -0.00004 -0.00009 -0.00012 1.84907 A25 2.15374 0.00000 0.00006 0.00003 0.00008 2.15382 A26 2.00583 0.00000 -0.00001 0.00001 -0.00001 2.00582 A27 2.12350 -0.00001 -0.00004 -0.00004 -0.00008 2.12342 A28 2.15388 -0.00001 0.00000 -0.00002 -0.00002 2.15386 A29 2.00572 0.00001 0.00002 0.00007 0.00009 2.00581 A30 2.12347 -0.00001 -0.00002 -0.00005 -0.00007 2.12340 D1 0.77133 -0.00001 0.00011 0.00024 0.00035 0.77168 D2 2.90591 0.00000 0.00019 0.00024 0.00042 2.90634 D3 -1.34230 0.00000 0.00018 0.00028 0.00046 -1.34184 D4 2.91535 0.00000 0.00006 0.00034 0.00040 2.91575 D5 -1.23325 0.00000 0.00014 0.00033 0.00047 -1.23278 D6 0.80173 0.00000 0.00013 0.00037 0.00050 0.80223 D7 -1.34237 0.00000 0.00008 0.00033 0.00041 -1.34197 D8 0.79221 0.00000 0.00016 0.00032 0.00048 0.79269 D9 2.82719 0.00000 0.00015 0.00036 0.00051 2.82770 D10 -0.27739 0.00000 -0.00024 -0.00019 -0.00042 -0.27781 D11 2.88034 0.00000 -0.00012 -0.00040 -0.00052 2.87981 D12 -2.41815 0.00000 -0.00018 -0.00023 -0.00040 -2.41855 D13 0.73958 0.00000 -0.00006 -0.00045 -0.00050 0.73907 D14 1.84847 0.00000 -0.00023 -0.00026 -0.00050 1.84797 D15 -1.27699 0.00000 -0.00011 -0.00048 -0.00059 -1.27759 D16 -1.03559 0.00000 0.00017 -0.00001 0.00016 -1.03543 D17 1.07720 0.00001 0.00011 0.00007 0.00018 1.07738 D18 3.11505 0.00000 0.00005 -0.00010 -0.00004 3.11500 D19 3.11489 0.00000 0.00009 -0.00004 0.00005 3.11494 D20 -1.05551 0.00000 0.00003 0.00004 0.00008 -1.05543 D21 0.98234 -0.00001 -0.00003 -0.00012 -0.00015 0.98219 D22 1.07742 0.00000 0.00006 -0.00007 -0.00001 1.07741 D23 -3.09297 0.00000 0.00000 0.00002 0.00002 -3.09296 D24 -1.05512 -0.00001 -0.00006 -0.00015 -0.00021 -1.05533 D25 0.77261 -0.00001 -0.00035 -0.00032 -0.00067 0.77194 D26 2.91649 0.00000 -0.00032 -0.00023 -0.00055 2.91594 D27 -1.34106 0.00000 -0.00038 -0.00028 -0.00065 -1.34171 D28 -1.34087 -0.00001 -0.00031 -0.00038 -0.00069 -1.34156 D29 0.80300 0.00000 -0.00028 -0.00029 -0.00057 0.80244 D30 2.82864 0.00000 -0.00033 -0.00034 -0.00067 2.82797 D31 2.90705 0.00000 -0.00024 -0.00028 -0.00052 2.90653 D32 -1.23226 0.00001 -0.00021 -0.00018 -0.00039 -1.23266 D33 0.79338 0.00000 -0.00027 -0.00023 -0.00050 0.79288 D34 -0.27879 0.00001 0.00022 0.00045 0.00067 -0.27812 D35 2.87899 0.00001 0.00024 0.00033 0.00058 2.87957 D36 -2.41929 0.00000 0.00017 0.00032 0.00049 -2.41880 D37 0.73849 -0.00001 0.00019 0.00021 0.00040 0.73889 D38 1.84699 0.00001 0.00021 0.00045 0.00066 1.84766 D39 -1.27841 0.00000 0.00024 0.00033 0.00057 -1.27784 D40 0.02577 0.00000 0.00008 -0.00016 -0.00008 0.02569 D41 -3.13301 0.00000 -0.00004 0.00007 0.00003 -3.13298 D42 -3.13307 0.00001 0.00006 -0.00004 0.00002 -3.13305 D43 -0.00867 0.00000 -0.00007 0.00020 0.00012 -0.00854 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001132 0.001800 YES RMS Displacement 0.000347 0.001200 YES Predicted change in Energy=-2.195995D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5371 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5008 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1079 -DE/DX = 0.0 ! ! R4 R(1,16) 1.1105 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5347 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1048 -DE/DX = 0.0 ! ! R7 R(2,15) 1.107 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5372 -DE/DX = 0.0 ! ! R9 R(3,9) 1.107 -DE/DX = 0.0 ! ! R10 R(3,14) 1.1048 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5008 -DE/DX = 0.0 ! ! R12 R(4,10) 1.1079 -DE/DX = 0.0 ! ! R13 R(4,13) 1.1105 -DE/DX = 0.0 ! ! R14 R(5,6) 1.3369 -DE/DX = 0.0 ! ! R15 R(5,11) 1.0885 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.5201 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.6999 -DE/DX = 0.0 ! ! A3 A(2,1,16) 109.8269 -DE/DX = 0.0 ! ! A4 A(6,1,7) 110.0329 -DE/DX = 0.0 ! ! A5 A(6,1,16) 108.6044 -DE/DX = 0.0 ! ! A6 A(7,1,16) 105.9389 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.8763 -DE/DX = 0.0 ! ! A8 A(1,2,8) 110.0901 -DE/DX = 0.0 ! ! A9 A(1,2,15) 109.5488 -DE/DX = 0.0 ! ! A10 A(3,2,8) 110.2747 -DE/DX = 0.0 ! ! A11 A(3,2,15) 109.6085 -DE/DX = 0.0 ! ! A12 A(8,2,15) 106.3363 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.8649 -DE/DX = 0.0 ! ! A14 A(2,3,9) 109.6107 -DE/DX = 0.0 ! ! A15 A(2,3,14) 110.2749 -DE/DX = 0.0 ! ! A16 A(4,3,9) 109.5432 -DE/DX = 0.0 ! ! A17 A(4,3,14) 110.0889 -DE/DX = 0.0 ! ! A18 A(9,3,14) 106.3531 -DE/DX = 0.0 ! ! A19 A(3,4,5) 112.5077 -DE/DX = 0.0 ! ! A20 A(3,4,10) 109.6929 -DE/DX = 0.0 ! ! A21 A(3,4,13) 109.827 -DE/DX = 0.0 ! ! A22 A(5,4,10) 110.0369 -DE/DX = 0.0 ! ! A23 A(5,4,13) 108.6095 -DE/DX = 0.0 ! ! A24 A(10,4,13) 105.9508 -DE/DX = 0.0 ! ! A25 A(4,5,6) 123.4003 -DE/DX = 0.0 ! ! A26 A(4,5,11) 114.9255 -DE/DX = 0.0 ! ! A27 A(6,5,11) 121.6674 -DE/DX = 0.0 ! ! A28 A(1,6,5) 123.4084 -DE/DX = 0.0 ! ! A29 A(1,6,12) 114.9193 -DE/DX = 0.0 ! ! A30 A(5,6,12) 121.6657 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 44.1939 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 166.4965 -DE/DX = 0.0 ! ! D3 D(6,1,2,15) -76.9081 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 167.0374 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -70.66 -DE/DX = 0.0 ! ! D6 D(7,1,2,15) 45.9355 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) -76.9122 -DE/DX = 0.0 ! ! D8 D(16,1,2,8) 45.3904 -DE/DX = 0.0 ! ! D9 D(16,1,2,15) 161.9858 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -15.8932 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) 165.031 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -138.5497 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) 42.3745 -DE/DX = 0.0 ! ! D14 D(16,1,6,5) 105.9096 -DE/DX = 0.0 ! ! D15 D(16,1,6,12) -73.1662 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -59.335 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) 61.7189 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 178.4791 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 178.4699 -DE/DX = 0.0 ! ! D20 D(8,2,3,9) -60.4762 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) 56.284 -DE/DX = 0.0 ! ! D22 D(15,2,3,4) 61.7317 -DE/DX = 0.0 ! ! D23 D(15,2,3,9) -177.2144 -DE/DX = 0.0 ! ! D24 D(15,2,3,14) -60.4542 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 44.2673 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 167.1023 -DE/DX = 0.0 ! ! D27 D(2,3,4,13) -76.837 -DE/DX = 0.0 ! ! D28 D(9,3,4,5) -76.8264 -DE/DX = 0.0 ! ! D29 D(9,3,4,10) 46.0086 -DE/DX = 0.0 ! ! D30 D(9,3,4,13) 162.0693 -DE/DX = 0.0 ! ! D31 D(14,3,4,5) 166.5616 -DE/DX = 0.0 ! ! D32 D(14,3,4,10) -70.6033 -DE/DX = 0.0 ! ! D33 D(14,3,4,13) 45.4573 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) -15.9733 -DE/DX = 0.0 ! ! D35 D(3,4,5,11) 164.9542 -DE/DX = 0.0 ! ! D36 D(10,4,5,6) -138.615 -DE/DX = 0.0 ! ! D37 D(10,4,5,11) 42.3125 -DE/DX = 0.0 ! ! D38 D(13,4,5,6) 105.8249 -DE/DX = 0.0 ! ! D39 D(13,4,5,11) -73.2475 -DE/DX = 0.0 ! ! D40 D(4,5,6,1) 1.4766 -DE/DX = 0.0 ! ! D41 D(4,5,6,12) -179.5082 -DE/DX = 0.0 ! ! D42 D(11,5,6,1) -179.5117 -DE/DX = 0.0 ! ! D43 D(11,5,6,12) -0.4965 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.491798 0.080282 -0.103684 2 6 0 0.730380 -1.205822 0.255412 3 6 0 -0.678713 -1.194945 -0.352488 4 6 0 -1.485622 0.010017 0.157298 5 6 0 -0.686225 1.280246 0.152638 6 6 0 0.646448 1.310764 0.050290 7 1 0 2.401053 0.163532 0.523811 8 1 0 1.292027 -2.089962 -0.095824 9 1 0 -0.606826 -1.152212 -1.456308 10 1 0 -2.399295 0.134263 -0.456847 11 1 0 -1.272465 2.191584 0.255610 12 1 0 1.198804 2.248690 0.057784 13 1 0 -1.837744 -0.183283 1.192550 14 1 0 -1.206950 -2.134789 -0.111331 15 1 0 0.659380 -1.299148 1.356172 16 1 0 1.849728 0.025433 -1.153481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537130 0.000000 3 C 2.529669 1.534668 0.000000 4 C 2.989662 2.529536 1.537178 0.000000 5 C 2.499880 2.863191 2.526218 1.500846 0.000000 6 C 1.500803 2.526326 2.863016 2.499823 1.336945 7 H 1.107892 2.176767 3.478264 3.906935 3.303952 8 H 2.179433 1.104771 2.179621 3.491320 3.915803 9 H 2.784395 2.172781 1.106983 2.174116 2.917509 10 H 3.907459 3.478218 2.176714 1.107884 2.149268 11 H 3.496832 3.943824 3.491548 2.194160 1.088493 12 H 2.194063 3.491723 3.943605 3.496813 2.121371 13 H 3.582672 2.918745 2.180357 1.110451 2.132916 14 H 3.491395 2.179617 1.104761 2.179452 3.464578 15 H 2.174150 1.106989 2.172757 2.784286 3.148400 16 H 1.110493 2.180346 2.919577 3.583705 3.116337 6 7 8 9 10 6 C 0.000000 7 H 2.149186 0.000000 8 H 3.464543 2.586914 0.000000 9 H 3.147504 3.833978 2.517128 0.000000 10 H 3.304223 4.899579 4.324739 2.422165 0.000000 11 H 2.121373 4.204718 5.003175 3.815064 2.451512 12 H 1.088512 2.451625 4.342371 4.137500 4.204992 13 H 3.115789 4.305216 3.884688 3.077406 1.771069 14 H 3.915743 4.324740 2.499427 1.770472 2.586438 15 H 2.918414 2.421918 1.770289 3.087865 3.833692 16 H 2.132844 1.770970 2.429931 2.741024 4.307126 11 12 13 14 15 11 H 0.000000 12 H 2.479832 0.000000 13 H 2.614840 4.052506 0.000000 14 H 4.342401 5.003113 2.430305 0.000000 15 H 4.138656 3.816274 2.739991 2.516952 0.000000 16 H 4.052880 2.614141 4.375485 3.885347 3.077305 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 1.490468 0.054429 -0.114117 2 6 0 0.701050 -1.193785 0.311970 3 6 0 -0.700864 -1.193759 -0.312404 4 6 0 -1.490420 0.054061 0.114754 5 6 0 -0.667202 1.306987 0.043850 6 6 0 0.666848 1.307089 -0.044097 7 1 0 2.394224 0.158604 0.518179 8 1 0 1.249722 -2.107452 0.020953 9 1 0 -0.616131 -1.218582 -1.415861 10 1 0 -2.394824 0.157856 -0.516663 11 1 0 -1.237236 2.233363 0.085144 12 1 0 1.236683 2.233583 -0.085993 13 1 0 -1.857411 -0.070403 1.155392 14 1 0 -1.249337 -2.107701 -0.021913 15 1 0 0.616283 -1.219656 1.415405 16 1 0 1.858746 -0.069745 -1.154380 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7112234 4.5415055 2.5448784 ********************************************************************** 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 -- -1.07420 -0.94993 -0.94372 -0.78954 -0.76557 Alpha occ. eigenvalues -- -0.64370 -0.61394 -0.55264 -0.52878 -0.50813 Alpha occ. eigenvalues -- -0.48656 -0.47827 -0.47266 -0.41844 -0.41194 Alpha occ. eigenvalues -- -0.40129 -0.34560 Alpha virt. eigenvalues -- 0.05574 0.15171 0.15376 0.16945 0.17365 Alpha virt. eigenvalues -- 0.18256 0.20905 0.21340 0.21869 0.22412 Alpha virt. eigenvalues -- 0.22837 0.23396 0.23762 0.23942 0.24170 Alpha virt. eigenvalues -- 0.24414 0.24682 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07420 -0.94993 -0.94372 -0.78954 -0.76557 1 1 C 1S 0.35177 0.47042 0.01416 0.37323 0.06231 2 1PX -0.09828 0.01247 -0.01795 0.14535 0.01419 3 1PY -0.01019 0.00219 0.18628 0.02910 0.26156 4 1PZ 0.01702 0.01382 -0.01432 -0.02713 -0.08792 5 2 C 1S 0.37249 0.22628 -0.36358 -0.20714 -0.36619 6 1PX -0.04600 0.15033 0.06386 0.15553 -0.16482 7 1PY 0.07607 0.07424 0.06408 0.15984 0.05112 8 1PZ -0.04219 -0.00833 0.02667 -0.00489 -0.11797 9 3 C 1S 0.37248 -0.22657 -0.36335 -0.20707 0.36629 10 1PX 0.04599 0.15026 -0.06399 -0.15562 -0.16474 11 1PY 0.07607 -0.07416 0.06413 0.15978 -0.05112 12 1PZ 0.04224 -0.00841 -0.02669 0.00505 -0.11796 13 4 C 1S 0.35176 -0.47035 0.01449 0.37332 -0.06238 14 1PX 0.09828 0.01246 0.01790 -0.14533 0.01424 15 1PY -0.01017 -0.00205 0.18625 0.02899 -0.26150 16 1PZ -0.01710 0.01389 0.01430 0.02727 -0.08797 17 5 C 1S 0.33878 -0.20492 0.45373 -0.18040 -0.25645 18 1PX 0.06332 0.16366 0.13815 -0.22761 0.18868 19 1PY -0.09561 0.08126 0.05782 -0.17472 -0.01225 20 1PZ -0.00417 -0.00987 -0.00669 0.01893 -0.04224 21 6 C 1S 0.33880 0.20522 0.45361 -0.18038 0.25640 22 1PX -0.06328 0.16364 -0.13826 0.22767 0.18873 23 1PY -0.09562 -0.08119 0.05785 -0.17466 0.01225 24 1PZ 0.00422 -0.00982 0.00669 -0.01876 -0.04221 25 7 H 1S 0.12828 0.22266 0.00398 0.22801 0.01974 26 8 H 1S 0.13757 0.11143 -0.18056 -0.12504 -0.22123 27 9 H 1S 0.15403 -0.08952 -0.15299 -0.10280 0.22764 28 10 H 1S 0.12827 -0.22264 0.00412 0.22805 -0.01978 29 11 H 1S 0.10638 -0.10330 0.19808 -0.09725 -0.18343 30 12 H 1S 0.10639 0.10345 0.19802 -0.09722 0.18341 31 13 H 1S 0.13934 -0.20667 -0.00145 0.20598 -0.06222 32 14 H 1S 0.13756 -0.11157 -0.18045 -0.12498 0.22128 33 15 H 1S 0.15403 0.08939 -0.15313 -0.10282 -0.22762 34 16 H 1S 0.13932 0.20673 -0.00158 0.20594 0.06217 6 7 8 9 10 O O O O O Eigenvalues -- -0.64370 -0.61394 -0.55264 -0.52878 -0.50813 1 1 C 1S -0.16411 0.00404 0.11728 0.00868 -0.02502 2 1PX -0.11784 0.31389 0.20614 -0.04330 -0.11108 3 1PY 0.16420 -0.00014 0.06493 0.06011 0.30171 4 1PZ 0.19067 -0.01224 0.25368 -0.44348 0.10568 5 2 C 1S 0.13320 0.01386 -0.12673 -0.00867 0.04566 6 1PX -0.06090 0.12890 -0.14894 -0.20587 -0.30960 7 1PY -0.05482 -0.26608 0.16448 -0.14174 0.02816 8 1PZ 0.29143 0.03629 0.23914 -0.26222 0.05541 9 3 C 1S -0.13324 0.01388 0.12675 -0.00840 0.04559 10 1PX -0.06074 -0.12894 -0.14909 0.20578 0.30957 11 1PY 0.05454 -0.26605 -0.16452 -0.14219 0.02838 12 1PZ 0.29158 -0.03627 0.23862 0.26225 -0.05533 13 4 C 1S 0.16408 0.00411 -0.11731 0.00847 -0.02500 14 1PX -0.11762 -0.31390 0.20617 0.04404 0.11090 15 1PY -0.16428 -0.00030 -0.06496 0.06004 0.30166 16 1PZ 0.19098 0.01227 0.25269 0.44390 -0.10570 17 5 C 1S -0.25452 0.01575 0.14195 0.00086 0.00381 18 1PX 0.17426 -0.18386 -0.06953 -0.06669 -0.46465 19 1PY -0.09994 0.36177 0.11037 -0.01692 -0.04198 20 1PZ 0.06532 0.01093 0.15667 0.08720 0.01324 21 6 C 1S 0.25455 0.01575 -0.14195 0.00049 0.00381 22 1PX 0.17406 0.18379 -0.06975 0.06653 0.46467 23 1PY 0.10003 0.36182 -0.11023 -0.01721 -0.04192 24 1PZ 0.06523 -0.01114 0.15695 -0.08685 -0.01312 25 7 H 1S -0.05869 0.16959 0.28183 -0.20073 -0.01258 26 8 H 1S 0.02315 0.19009 -0.25649 0.05732 -0.11947 27 9 H 1S -0.25372 0.03044 -0.11155 -0.17186 0.07829 28 10 H 1S 0.05861 0.16973 -0.28140 -0.20123 -0.01263 29 11 H 1S -0.23659 0.27345 0.17101 0.01789 0.16178 30 12 H 1S 0.23654 0.27346 -0.17108 0.01746 0.16176 31 13 H 1S 0.22972 0.08168 0.06668 0.28351 -0.13591 32 14 H 1S -0.02315 0.19014 0.25641 0.05772 -0.11956 33 15 H 1S 0.25365 0.03060 0.11179 -0.17186 0.07838 34 16 H 1S -0.22959 0.08185 -0.06710 0.28337 -0.13598 11 12 13 14 15 O O O O O Eigenvalues -- -0.48656 -0.47827 -0.47266 -0.41844 -0.41194 1 1 C 1S 0.01585 -0.01635 -0.09654 -0.01741 0.03019 2 1PX -0.04411 -0.01609 0.45972 -0.16537 -0.29170 3 1PY -0.32303 -0.09623 0.00631 -0.00881 -0.07707 4 1PZ -0.03195 0.35518 -0.04751 -0.24101 0.11408 5 2 C 1S 0.06607 -0.01035 -0.04031 -0.03228 0.00493 6 1PX -0.09582 0.15574 -0.00809 0.27541 0.36318 7 1PY 0.39115 0.03231 -0.28851 0.04218 0.00657 8 1PZ -0.08537 -0.31727 0.03395 0.39077 -0.24365 9 3 C 1S 0.06604 0.01051 0.04031 -0.03225 0.00493 10 1PX 0.09546 0.15601 -0.00808 -0.27548 -0.36311 11 1PY 0.39095 -0.03144 0.28871 0.04183 0.00606 12 1PZ 0.08623 -0.31744 0.03388 -0.39061 0.24364 13 4 C 1S 0.01576 0.01636 0.09650 -0.01746 0.03025 14 1PX 0.04409 -0.01609 0.45965 0.16540 0.29188 15 1PY -0.32319 0.09563 -0.00629 -0.00839 -0.07653 16 1PZ 0.03133 0.35521 -0.04769 0.24097 -0.11412 17 5 C 1S -0.07100 -0.03495 0.04210 0.00501 0.02505 18 1PX -0.04374 0.03539 -0.00522 -0.11758 -0.23203 19 1PY 0.33664 -0.07294 -0.28146 -0.00753 -0.03106 20 1PZ 0.00796 0.26867 -0.01322 0.06565 -0.00250 21 6 C 1S -0.07105 0.03475 -0.04217 0.00502 0.02504 22 1PX 0.04359 0.03536 -0.00535 0.11757 0.23203 23 1PY 0.33638 0.07399 0.28163 -0.00741 -0.03045 24 1PZ -0.00887 0.26862 -0.01337 -0.06584 0.00277 25 7 H 1S -0.05395 0.12873 0.21940 -0.23859 -0.13802 26 8 H 1S -0.23270 0.09807 0.15568 -0.01715 0.20805 27 9 H 1S -0.02945 0.24716 -0.00992 0.29130 -0.22977 28 10 H 1S -0.05365 -0.12857 -0.21954 -0.23851 -0.13825 29 11 H 1S 0.19575 -0.07617 -0.16571 0.05321 0.10150 30 12 H 1S 0.19554 0.07660 0.16576 0.05332 0.10190 31 13 H 1S 0.04722 0.25472 -0.09824 0.14058 -0.15080 32 14 H 1S -0.23238 -0.09854 -0.15591 -0.01671 0.20822 33 15 H 1S -0.02905 -0.24697 0.01017 0.29138 -0.22981 34 16 H 1S 0.04758 -0.25458 0.09851 0.14045 -0.15095 16 17 18 19 20 O O V V V Eigenvalues -- -0.40129 -0.34560 0.05574 0.15171 0.15376 1 1 C 1S -0.00211 -0.00040 0.00799 -0.01830 -0.11421 2 1PX 0.00745 -0.01546 -0.00961 0.01601 0.23305 3 1PY -0.38129 -0.00602 -0.01533 0.47097 0.17838 4 1PZ -0.03439 -0.21407 -0.01016 -0.06404 -0.06444 5 2 C 1S 0.01658 -0.00364 -0.02052 0.11138 -0.05625 6 1PX 0.00461 -0.04033 -0.01794 0.12919 0.54926 7 1PY 0.33758 -0.03777 -0.03025 0.30758 0.19374 8 1PZ 0.04194 0.04007 0.01114 -0.08415 0.09597 9 3 C 1S -0.01652 0.00373 -0.02059 0.11092 0.05705 10 1PX 0.00546 -0.04037 0.01806 -0.13308 0.54840 11 1PY -0.33768 0.03797 -0.03039 0.30882 -0.19153 12 1PZ 0.04183 0.04002 -0.01121 0.08370 0.09636 13 4 C 1S 0.00209 0.00037 0.00801 -0.01903 0.11406 14 1PX 0.00684 -0.01556 0.00965 -0.01765 0.23288 15 1PY 0.38150 0.00594 -0.01537 0.47228 -0.17505 16 1PZ -0.03448 -0.21396 0.01012 0.06452 -0.06418 17 5 C 1S 0.00561 -0.00026 0.00092 -0.09778 -0.01354 18 1PX -0.02650 0.03998 -0.04919 0.10089 0.11295 19 1PY -0.33269 -0.00737 -0.00038 0.27046 0.02691 20 1PZ -0.03175 0.62644 -0.68990 -0.03744 0.00036 21 6 C 1S -0.00562 0.00025 0.00091 -0.09783 0.01292 22 1PX -0.02686 0.03991 0.04918 -0.10158 0.11229 23 1PY 0.33264 0.00781 0.00010 0.27058 -0.02506 24 1PZ -0.03199 0.62640 0.68991 0.03720 0.00049 25 7 H 1S -0.04320 -0.13327 -0.08205 -0.01027 -0.13893 26 8 H 1S -0.24261 0.00099 -0.00178 0.14638 -0.07942 27 9 H 1S -0.03870 -0.04039 0.00442 0.00861 0.00178 28 10 H 1S 0.04355 0.13310 -0.08192 -0.01123 0.13890 29 11 H 1S -0.24174 -0.00387 0.00198 -0.15907 0.07815 30 12 H 1S 0.24160 0.00384 0.00198 -0.15862 -0.07928 31 13 H 1S -0.06513 -0.18920 0.11216 0.00740 0.03362 32 14 H 1S 0.24238 -0.00112 -0.00173 0.14587 0.08044 33 15 H 1S 0.03863 0.04049 0.00444 0.00865 -0.00173 34 16 H 1S 0.06511 0.18923 0.11215 0.00760 -0.03373 21 22 23 24 25 V V V V V Eigenvalues -- 0.16945 0.17365 0.18256 0.20905 0.21340 1 1 C 1S -0.01138 0.25461 0.14213 0.01940 0.01418 2 1PX -0.04371 -0.40697 -0.26231 -0.17448 -0.15866 3 1PY 0.43488 0.04342 0.12536 -0.05003 -0.01443 4 1PZ -0.08173 0.14237 0.14927 -0.26882 -0.38520 5 2 C 1S 0.20432 -0.12868 -0.19100 -0.10839 -0.02791 6 1PX -0.07818 -0.12100 0.18671 0.21465 0.07745 7 1PY 0.25401 -0.23943 -0.08573 -0.21075 -0.07268 8 1PZ -0.23626 0.11059 0.29501 -0.10337 -0.15145 9 3 C 1S -0.20449 -0.12850 0.19088 0.10838 -0.02847 10 1PX -0.07803 0.12108 0.18682 0.21391 -0.07869 11 1PY -0.25414 -0.23909 0.08549 0.21013 -0.07390 12 1PZ -0.23656 -0.11071 0.29494 -0.10195 0.15227 13 4 C 1S 0.01167 0.25474 -0.14190 -0.01911 0.01400 14 1PX -0.04303 0.40714 -0.26181 -0.17405 0.15986 15 1PY -0.43477 0.04428 -0.12528 0.04995 -0.01469 16 1PZ -0.08190 -0.14280 0.14929 -0.26657 0.38647 17 5 C 1S 0.17020 -0.16464 0.10545 -0.05473 -0.03573 18 1PX -0.17939 0.12881 -0.29052 -0.17630 0.01839 19 1PY -0.22456 0.28758 -0.15655 0.03109 0.01926 20 1PZ 0.02133 0.02387 0.00936 0.03838 -0.08708 21 6 C 1S -0.17043 -0.16429 -0.10563 0.05476 -0.03645 22 1PX -0.17964 -0.12838 -0.29069 -0.17625 -0.01708 23 1PY 0.22498 0.28706 0.15679 -0.03072 0.01977 24 1PZ 0.02105 -0.02407 0.00925 0.03891 0.08685 25 7 H 1S 0.07357 0.06487 -0.00756 0.29102 0.34246 26 8 H 1S 0.03370 -0.01102 0.09419 -0.23246 -0.12245 27 9 H 1S -0.11195 -0.03993 0.18297 -0.22240 0.18801 28 10 H 1S -0.07341 0.06499 0.00747 -0.28940 0.34410 29 11 H 1S -0.05051 -0.05797 -0.13519 -0.07809 0.02244 30 12 H 1S 0.05036 -0.05816 0.13512 0.07774 0.02196 31 13 H 1S 0.00870 0.10254 -0.16298 0.22770 -0.33509 32 14 H 1S -0.03371 -0.01091 -0.09404 0.23113 -0.12383 33 15 H 1S 0.11198 -0.03986 -0.18302 0.22380 0.18650 34 16 H 1S -0.00853 0.10246 0.16321 -0.22966 -0.33398 26 27 28 29 30 V V V V V Eigenvalues -- 0.21869 0.22412 0.22837 0.23396 0.23762 1 1 C 1S -0.12639 0.04604 0.28342 -0.06860 -0.03463 2 1PX -0.11458 0.02559 0.01753 -0.02589 -0.19939 3 1PY -0.02099 0.04443 0.01984 0.15817 0.03662 4 1PZ -0.08092 0.31900 -0.08082 0.14676 -0.01502 5 2 C 1S -0.12878 -0.01817 -0.05145 0.03225 0.14532 6 1PX -0.14932 0.07384 -0.01659 0.13689 0.04002 7 1PY 0.21172 -0.23762 -0.08440 -0.07548 -0.14670 8 1PZ 0.18842 -0.25309 0.02720 -0.23781 0.06347 9 3 C 1S -0.12865 0.01826 0.05137 0.03251 -0.14534 10 1PX 0.14969 0.07337 -0.01633 -0.13697 0.03982 11 1PY 0.21243 0.23752 0.08455 -0.07635 0.14657 12 1PZ -0.18877 -0.25221 0.02684 0.23807 0.06394 13 4 C 1S -0.12632 -0.04609 -0.28318 -0.06862 0.03442 14 1PX 0.11444 0.02593 0.01723 0.02604 -0.19935 15 1PY -0.02091 -0.04423 -0.01991 0.15830 -0.03642 16 1PZ 0.08068 0.31876 -0.08096 -0.14725 -0.01540 17 5 C 1S -0.14901 0.04737 0.43913 -0.23762 0.07808 18 1PX 0.10260 -0.01362 0.26838 0.19611 0.32238 19 1PY -0.15980 -0.02600 0.01167 -0.16054 -0.32304 20 1PZ -0.02442 -0.02536 -0.01018 0.01095 -0.01664 21 6 C 1S -0.14885 -0.04753 -0.43904 -0.23790 -0.07856 22 1PX -0.10299 -0.01374 0.26843 -0.19633 0.32193 23 1PY -0.15998 0.02593 -0.01155 -0.16149 0.32273 24 1PZ 0.02459 -0.02543 -0.01021 -0.01081 -0.01690 25 7 H 1S 0.21512 -0.23391 -0.16131 -0.03300 0.16117 26 8 H 1S 0.37395 -0.27195 -0.00161 -0.19424 -0.19177 27 9 H 1S -0.12439 -0.26792 -0.01042 0.19514 0.14831 28 10 H 1S 0.21484 0.23381 0.16095 -0.03298 -0.16134 29 11 H 1S 0.28696 -0.02368 -0.21020 0.36632 0.32601 30 12 H 1S 0.28718 0.02387 0.21006 0.36728 -0.32525 31 13 H 1S 0.03817 -0.25052 0.25768 0.18234 -0.06328 32 14 H 1S 0.37465 0.27128 0.00202 -0.19501 0.19154 33 15 H 1S -0.12372 0.26854 0.01004 0.19501 -0.14798 34 16 H 1S 0.03816 0.25071 -0.25776 0.18179 0.06392 31 32 33 34 V V V V Eigenvalues -- 0.23942 0.24170 0.24414 0.24682 1 1 C 1S 0.37880 -0.10765 0.07000 -0.30925 2 1PX 0.18814 0.06585 0.03332 -0.17652 3 1PY 0.04360 0.05300 -0.08482 -0.02566 4 1PZ -0.09185 -0.01188 0.09192 0.05245 5 2 C 1S -0.00646 0.38468 -0.36150 -0.11628 6 1PX -0.05967 0.00727 -0.12232 0.05371 7 1PY -0.01819 -0.10881 0.09232 0.10919 8 1PZ 0.08623 0.07691 -0.25067 -0.03905 9 3 C 1S -0.00663 -0.38467 -0.36158 0.11613 10 1PX 0.05963 0.00724 0.12222 0.05385 11 1PY -0.01802 0.10868 0.09206 -0.10908 12 1PZ -0.08634 0.07695 0.25080 -0.03915 13 4 C 1S 0.37883 0.10767 0.06990 0.30950 14 1PX -0.18803 0.06590 -0.03320 -0.17660 15 1PY 0.04343 -0.05301 -0.08478 0.02546 16 1PZ 0.09210 -0.01188 -0.09196 0.05272 17 5 C 1S -0.14777 0.06204 0.04979 0.23647 18 1PX 0.14458 -0.09693 -0.04298 0.23018 19 1PY -0.02936 0.23149 0.03661 0.20099 20 1PZ -0.02343 0.01037 0.02341 -0.01849 21 6 C 1S -0.14746 -0.06194 0.04994 -0.23635 22 1PX -0.14483 -0.09680 0.04290 0.23032 23 1PY -0.02921 -0.23140 0.03663 -0.20086 24 1PZ 0.02344 0.01050 -0.02340 -0.01832 25 7 H 1S -0.30976 0.03077 -0.10575 0.25754 26 8 H 1S 0.04505 -0.29723 0.25457 0.10309 27 9 H 1S -0.05706 0.31230 0.41683 -0.10837 28 10 H 1S -0.30974 -0.03073 -0.10563 -0.25772 29 11 H 1S 0.18931 -0.24428 -0.07370 -0.18788 30 12 H 1S 0.18908 0.24410 -0.07378 0.18770 31 13 H 1S -0.34389 -0.04478 -0.00498 -0.25753 32 14 H 1S 0.04524 0.29720 0.25450 -0.10291 33 15 H 1S -0.05707 -0.31230 0.41668 0.10845 34 16 H 1S -0.34378 0.04472 -0.00512 0.25722 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08176 2 1PX 0.04522 1.05373 3 1PY -0.00928 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0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 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 1PX 1.00759 7 1PY 0.00000 1.03961 8 1PZ 0.00000 0.00000 1.11258 9 3 C 1S 0.00000 0.00000 0.00000 1.08551 10 1PX 0.00000 0.00000 0.00000 0.00000 1.00755 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 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 1PY 1.03967 12 1PZ 0.00000 1.11253 13 4 C 1S 0.00000 0.00000 1.08177 14 1PX 0.00000 0.00000 0.00000 1.05378 15 1PY 0.00000 0.00000 0.00000 0.00000 0.98994 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 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 1PZ 1.13071 17 5 C 1S 0.00000 1.10973 18 1PX 0.00000 0.00000 0.99959 19 1PY 0.00000 0.00000 0.00000 1.02898 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.01836 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 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 6 C 1S 1.10972 22 1PX 0.00000 0.99957 23 1PY 0.00000 0.00000 1.02899 24 1PZ 0.00000 0.00000 0.00000 1.01836 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86746 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 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 8 H 1S 0.87796 27 9 H 1S 0.00000 0.86755 28 10 H 1S 0.00000 0.00000 0.86747 29 11 H 1S 0.00000 0.00000 0.00000 0.86797 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86797 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 0.86093 32 14 H 1S 0.00000 0.87796 33 15 H 1S 0.00000 0.00000 0.86757 34 16 H 1S 0.00000 0.00000 0.00000 0.86094 Gross orbital populations: 1 1 1 C 1S 1.08176 2 1PX 1.05373 3 1PY 0.98994 4 1PZ 1.13078 5 2 C 1S 1.08549 6 1PX 1.00759 7 1PY 1.03961 8 1PZ 1.11258 9 3 C 1S 1.08551 10 1PX 1.00755 11 1PY 1.03967 12 1PZ 1.11253 13 4 C 1S 1.08177 14 1PX 1.05378 15 1PY 0.98994 16 1PZ 1.13071 17 5 C 1S 1.10973 18 1PX 0.99959 19 1PY 1.02898 20 1PZ 1.01836 21 6 C 1S 1.10972 22 1PX 0.99957 23 1PY 1.02899 24 1PZ 1.01836 25 7 H 1S 0.86746 26 8 H 1S 0.87796 27 9 H 1S 0.86755 28 10 H 1S 0.86747 29 11 H 1S 0.86797 30 12 H 1S 0.86797 31 13 H 1S 0.86093 32 14 H 1S 0.87796 33 15 H 1S 0.86757 34 16 H 1S 0.86094 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.256202 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.245269 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.245257 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.256203 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.156649 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156640 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.867456 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.877964 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867546 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867471 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867968 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867974 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 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 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.860929 0.000000 0.000000 0.000000 14 H 0.000000 0.877961 0.000000 0.000000 15 H 0.000000 0.000000 0.867567 0.000000 16 H 0.000000 0.000000 0.000000 0.860942 Mulliken charges: 1 1 C -0.256202 2 C -0.245269 3 C -0.245257 4 C -0.256203 5 C -0.156649 6 C -0.156640 7 H 0.132544 8 H 0.122036 9 H 0.132454 10 H 0.132529 11 H 0.132032 12 H 0.132026 13 H 0.139071 14 H 0.122039 15 H 0.132433 16 H 0.139058 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015400 2 C 0.009199 3 C 0.009236 4 C 0.015396 5 C -0.024617 6 C -0.024614 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0006 Y= -0.3718 Z= 0.0002 Tot= 0.3718 N-N= 1.464427518602D+02 E-N=-2.509602682167D+02 KE=-2.116779752145D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074203 -1.102639 2 O -0.949927 -0.977658 3 O -0.943723 -0.961581 4 O -0.789536 -0.799991 5 O -0.765569 -0.783404 6 O -0.643695 -0.666777 7 O -0.613940 -0.609343 8 O -0.552641 -0.577848 9 O -0.528776 -0.535143 10 O -0.508131 -0.473777 11 O -0.486564 -0.479523 12 O -0.478267 -0.493956 13 O -0.472661 -0.473760 14 O -0.418438 -0.440487 15 O -0.411939 -0.427007 16 O -0.401293 -0.410095 17 O -0.345601 -0.370910 18 V 0.055739 -0.251851 19 V 0.151705 -0.185183 20 V 0.153755 -0.180241 21 V 0.169455 -0.180527 22 V 0.173649 -0.189192 23 V 0.182563 -0.194462 24 V 0.209048 -0.223876 25 V 0.213403 -0.229213 26 V 0.218690 -0.234950 27 V 0.224120 -0.217964 28 V 0.228371 -0.225530 29 V 0.233956 -0.211882 30 V 0.237615 -0.187444 31 V 0.239424 -0.235703 32 V 0.241700 -0.235140 33 V 0.244142 -0.229687 34 V 0.246816 -0.202489 Total kinetic energy from orbitals=-2.116779752145D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RPM6|ZDO|C6H10|SPK15|23-Jan-2018|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gf print||product2_PM6||0,1|C,1.4917977988,0.0802816899,-0.1036840629|C,0 .7303797417,-1.2058215794,0.2554117959|C,-0.6787134877,-1.1949453623,- 0.3524884707|C,-1.4856221371,0.0100167246,0.1572977203|C,-0.6862250461 ,1.2802457407,0.1526375085|C,0.6464477467,1.3107637783,0.050289755|H,2 .4010525131,0.1635324342,0.5238107089|H,1.2920269347,-2.0899623019,-0. 0958241647|H,-0.6068259923,-1.1522119243,-1.4563080586|H,-2.3992945115 ,0.1342627751,-0.4568467346|H,-1.2724645995,2.1915839953,0.2556104184| H,1.1988040783,2.2486898247,0.0577840151|H,-1.837743723,-0.1832831499, 1.1925499328|H,-1.206950264,-2.1347893552,-0.1113311033|H,0.6593795619 ,-1.2991484375,1.3561722814|H,1.8497283859,0.0254331476,-1.1534805415| |Version=EM64W-G09RevD.01|State=1-A|HF=-0.0061851|RMSD=8.511e-009|RMSF =1.850e-005|Dipole=0.0028882,-0.1459742,-0.0087007|PG=C01 [X(C6H10)]|| @ BRING ME INTO THE COMPANY OF THOSE WHO SEEK TRUTH, AND DELIVER ME FROM THOSE WHO HAVE FOUND IT. Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 18:11:29 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\Exercise 1\Product2 Min PM6.chk" ------------ product2_PM6 ------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.4917977988,0.0802816899,-0.1036840629 C,0,0.7303797417,-1.2058215794,0.2554117959 C,0,-0.6787134877,-1.1949453623,-0.3524884707 C,0,-1.4856221371,0.0100167246,0.1572977203 C,0,-0.6862250461,1.2802457407,0.1526375085 C,0,0.6464477467,1.3107637783,0.050289755 H,0,2.4010525131,0.1635324342,0.5238107089 H,0,1.2920269347,-2.0899623019,-0.0958241647 H,0,-0.6068259923,-1.1522119243,-1.4563080586 H,0,-2.3992945115,0.1342627751,-0.4568467346 H,0,-1.2724645995,2.1915839953,0.2556104184 H,0,1.1988040783,2.2486898247,0.0577840151 H,0,-1.837743723,-0.1832831499,1.1925499328 H,0,-1.206950264,-2.1347893552,-0.1113311033 H,0,0.6593795619,-1.2991484375,1.3561722814 H,0,1.8497283859,0.0254331476,-1.1534805415 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5371 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5008 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1079 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.1105 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5347 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.1048 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.107 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5372 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.107 calculate D2E/DX2 analytically ! ! R10 R(3,14) 1.1048 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5008 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.1079 calculate D2E/DX2 analytically ! ! R13 R(4,13) 1.1105 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.3369 calculate D2E/DX2 analytically ! ! R15 R(5,11) 1.0885 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.0885 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.5201 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 109.6999 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 109.8269 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 110.0329 calculate D2E/DX2 analytically ! ! A5 A(6,1,16) 108.6044 calculate D2E/DX2 analytically ! ! A6 A(7,1,16) 105.9389 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.8763 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 110.0901 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 109.5488 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 110.2747 calculate D2E/DX2 analytically ! ! A11 A(3,2,15) 109.6085 calculate D2E/DX2 analytically ! ! A12 A(8,2,15) 106.3363 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 110.8649 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 109.6107 calculate D2E/DX2 analytically ! ! A15 A(2,3,14) 110.2749 calculate D2E/DX2 analytically ! ! A16 A(4,3,9) 109.5432 calculate D2E/DX2 analytically ! ! A17 A(4,3,14) 110.0889 calculate D2E/DX2 analytically ! ! A18 A(9,3,14) 106.3531 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 112.5077 calculate D2E/DX2 analytically ! ! A20 A(3,4,10) 109.6929 calculate D2E/DX2 analytically ! ! A21 A(3,4,13) 109.827 calculate D2E/DX2 analytically ! ! A22 A(5,4,10) 110.0369 calculate D2E/DX2 analytically ! ! A23 A(5,4,13) 108.6095 calculate D2E/DX2 analytically ! ! A24 A(10,4,13) 105.9508 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 123.4003 calculate D2E/DX2 analytically ! ! A26 A(4,5,11) 114.9255 calculate D2E/DX2 analytically ! ! A27 A(6,5,11) 121.6674 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 123.4084 calculate D2E/DX2 analytically ! ! A29 A(1,6,12) 114.9193 calculate D2E/DX2 analytically ! ! A30 A(5,6,12) 121.6657 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 44.1939 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 166.4965 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,15) -76.9081 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 167.0374 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -70.66 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,15) 45.9355 calculate D2E/DX2 analytically ! ! D7 D(16,1,2,3) -76.9122 calculate D2E/DX2 analytically ! ! D8 D(16,1,2,8) 45.3904 calculate D2E/DX2 analytically ! ! D9 D(16,1,2,15) 161.9858 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) -15.8932 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) 165.031 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,5) -138.5497 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,12) 42.3745 calculate D2E/DX2 analytically ! ! D14 D(16,1,6,5) 105.9096 calculate D2E/DX2 analytically ! ! D15 D(16,1,6,12) -73.1662 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -59.335 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,9) 61.7189 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,14) 178.4791 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,4) 178.4699 calculate D2E/DX2 analytically ! ! D20 D(8,2,3,9) -60.4762 calculate D2E/DX2 analytically ! ! D21 D(8,2,3,14) 56.284 calculate D2E/DX2 analytically ! ! D22 D(15,2,3,4) 61.7317 calculate D2E/DX2 analytically ! ! D23 D(15,2,3,9) -177.2144 calculate D2E/DX2 analytically ! ! D24 D(15,2,3,14) -60.4542 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 44.2673 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) 167.1023 calculate D2E/DX2 analytically ! ! D27 D(2,3,4,13) -76.837 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,5) -76.8264 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,10) 46.0086 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,13) 162.0693 calculate D2E/DX2 analytically ! ! D31 D(14,3,4,5) 166.5616 calculate D2E/DX2 analytically ! ! D32 D(14,3,4,10) -70.6033 calculate D2E/DX2 analytically ! ! D33 D(14,3,4,13) 45.4573 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,6) -15.9733 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,11) 164.9542 calculate D2E/DX2 analytically ! ! D36 D(10,4,5,6) -138.615 calculate D2E/DX2 analytically ! ! D37 D(10,4,5,11) 42.3125 calculate D2E/DX2 analytically ! ! D38 D(13,4,5,6) 105.8249 calculate D2E/DX2 analytically ! ! D39 D(13,4,5,11) -73.2475 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,1) 1.4766 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,12) -179.5082 calculate D2E/DX2 analytically ! ! D42 D(11,5,6,1) -179.5117 calculate D2E/DX2 analytically ! ! D43 D(11,5,6,12) -0.4965 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.491798 0.080282 -0.103684 2 6 0 0.730380 -1.205822 0.255412 3 6 0 -0.678713 -1.194945 -0.352488 4 6 0 -1.485622 0.010017 0.157298 5 6 0 -0.686225 1.280246 0.152638 6 6 0 0.646448 1.310764 0.050290 7 1 0 2.401053 0.163532 0.523811 8 1 0 1.292027 -2.089962 -0.095824 9 1 0 -0.606826 -1.152212 -1.456308 10 1 0 -2.399295 0.134263 -0.456847 11 1 0 -1.272465 2.191584 0.255610 12 1 0 1.198804 2.248690 0.057784 13 1 0 -1.837744 -0.183283 1.192550 14 1 0 -1.206950 -2.134789 -0.111331 15 1 0 0.659380 -1.299148 1.356172 16 1 0 1.849728 0.025433 -1.153481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537130 0.000000 3 C 2.529669 1.534668 0.000000 4 C 2.989662 2.529536 1.537178 0.000000 5 C 2.499880 2.863191 2.526218 1.500846 0.000000 6 C 1.500803 2.526326 2.863016 2.499823 1.336945 7 H 1.107892 2.176767 3.478264 3.906935 3.303952 8 H 2.179433 1.104771 2.179621 3.491320 3.915803 9 H 2.784395 2.172781 1.106983 2.174116 2.917509 10 H 3.907459 3.478218 2.176714 1.107884 2.149268 11 H 3.496832 3.943824 3.491548 2.194160 1.088493 12 H 2.194063 3.491723 3.943605 3.496813 2.121371 13 H 3.582672 2.918745 2.180357 1.110451 2.132916 14 H 3.491395 2.179617 1.104761 2.179452 3.464578 15 H 2.174150 1.106989 2.172757 2.784286 3.148400 16 H 1.110493 2.180346 2.919577 3.583705 3.116337 6 7 8 9 10 6 C 0.000000 7 H 2.149186 0.000000 8 H 3.464543 2.586914 0.000000 9 H 3.147504 3.833978 2.517128 0.000000 10 H 3.304223 4.899579 4.324739 2.422165 0.000000 11 H 2.121373 4.204718 5.003175 3.815064 2.451512 12 H 1.088512 2.451625 4.342371 4.137500 4.204992 13 H 3.115789 4.305216 3.884688 3.077406 1.771069 14 H 3.915743 4.324740 2.499427 1.770472 2.586438 15 H 2.918414 2.421918 1.770289 3.087865 3.833692 16 H 2.132844 1.770970 2.429931 2.741024 4.307126 11 12 13 14 15 11 H 0.000000 12 H 2.479832 0.000000 13 H 2.614840 4.052506 0.000000 14 H 4.342401 5.003113 2.430305 0.000000 15 H 4.138656 3.816274 2.739991 2.516952 0.000000 16 H 4.052880 2.614141 4.375485 3.885347 3.077305 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 1.490468 0.054429 -0.114117 2 6 0 0.701050 -1.193785 0.311970 3 6 0 -0.700864 -1.193759 -0.312404 4 6 0 -1.490420 0.054061 0.114754 5 6 0 -0.667202 1.306987 0.043850 6 6 0 0.666848 1.307089 -0.044097 7 1 0 2.394224 0.158604 0.518179 8 1 0 1.249722 -2.107452 0.020953 9 1 0 -0.616131 -1.218582 -1.415861 10 1 0 -2.394824 0.157856 -0.516663 11 1 0 -1.237236 2.233363 0.085144 12 1 0 1.236683 2.233583 -0.085993 13 1 0 -1.857411 -0.070403 1.155392 14 1 0 -1.249337 -2.107701 -0.021913 15 1 0 0.616283 -1.219656 1.415405 16 1 0 1.858746 -0.069745 -1.154380 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7112234 4.5415055 2.5448784 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.816577271587 0.102855171732 -0.215649655669 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.324792040834 -2.255926664505 0.589537343890 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 C3 Shell 3 SP 6 bf 9 - 12 -1.324440872185 -2.255876786837 -0.590358373488 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 C4 Shell 4 SP 6 bf 13 - 16 -2.816485554108 0.102160799230 0.216854014566 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 C5 Shell 5 SP 6 bf 17 - 20 -1.260828807191 2.469847922551 0.082864174845 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 C6 Shell 6 SP 6 bf 21 - 24 1.260159773139 2.470039431789 -0.083330489060 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 H7 Shell 7 S 6 bf 25 - 25 4.524427452851 0.299717411405 0.979216676619 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 H8 Shell 8 S 6 bf 26 - 26 2.361633191329 -3.982506558611 0.039596332584 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 27 - 27 -1.164319350926 -2.302785471130 -2.675588605758 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 28 - 28 -4.525561154519 0.298304691007 -0.976352032229 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 H11 Shell 11 S 6 bf 29 - 29 -2.338038118926 4.220445359265 0.160898650928 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 H12 Shell 12 S 6 bf 30 - 30 2.336992095176 4.220859815598 -0.162503017336 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 H13 Shell 13 S 6 bf 31 - 31 -3.509998722087 -0.133043088211 2.183374900147 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 -2.360905210793 -3.982976771705 -0.041410509778 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 1.164606619835 -2.304814943898 2.674728270473 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 3.512520085597 -0.131799687477 -2.181462756154 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 146.4427518602 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: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\Exercise 1\Product2 Min PM6.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) = -0.618505471130E-02 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 0.9997 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=2.68D-01 Max=3.40D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.61D-02 Max=1.87D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=7.25D-03 Max=5.60D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.36D-04 Max=4.58D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.06D-04 Max=5.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.71D-05 Max=8.40D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.22D-06 Max=1.09D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=2.72D-07 Max=1.30D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=3.18D-08 Max=1.37D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.01D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 42.70 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 -- -1.07420 -0.94993 -0.94372 -0.78954 -0.76557 Alpha occ. eigenvalues -- -0.64370 -0.61394 -0.55264 -0.52878 -0.50813 Alpha occ. eigenvalues -- -0.48656 -0.47827 -0.47266 -0.41844 -0.41194 Alpha occ. eigenvalues -- -0.40129 -0.34560 Alpha virt. eigenvalues -- 0.05574 0.15171 0.15376 0.16945 0.17365 Alpha virt. eigenvalues -- 0.18256 0.20905 0.21340 0.21869 0.22412 Alpha virt. eigenvalues -- 0.22837 0.23396 0.23762 0.23942 0.24170 Alpha virt. eigenvalues -- 0.24414 0.24682 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07420 -0.94993 -0.94372 -0.78954 -0.76557 1 1 C 1S 0.35177 0.47042 0.01416 0.37323 0.06231 2 1PX -0.09828 0.01247 -0.01795 0.14535 0.01419 3 1PY -0.01019 0.00219 0.18628 0.02910 0.26156 4 1PZ 0.01702 0.01382 -0.01432 -0.02713 -0.08792 5 2 C 1S 0.37249 0.22628 -0.36358 -0.20714 -0.36619 6 1PX -0.04600 0.15033 0.06386 0.15553 -0.16482 7 1PY 0.07607 0.07424 0.06408 0.15984 0.05112 8 1PZ -0.04219 -0.00833 0.02667 -0.00489 -0.11797 9 3 C 1S 0.37248 -0.22657 -0.36335 -0.20707 0.36629 10 1PX 0.04599 0.15026 -0.06399 -0.15562 -0.16474 11 1PY 0.07607 -0.07416 0.06413 0.15978 -0.05112 12 1PZ 0.04224 -0.00841 -0.02669 0.00505 -0.11796 13 4 C 1S 0.35176 -0.47035 0.01449 0.37332 -0.06238 14 1PX 0.09828 0.01246 0.01790 -0.14533 0.01424 15 1PY -0.01017 -0.00205 0.18625 0.02899 -0.26150 16 1PZ -0.01710 0.01389 0.01430 0.02727 -0.08797 17 5 C 1S 0.33878 -0.20492 0.45373 -0.18040 -0.25645 18 1PX 0.06332 0.16366 0.13815 -0.22761 0.18868 19 1PY -0.09561 0.08126 0.05782 -0.17472 -0.01225 20 1PZ -0.00417 -0.00987 -0.00669 0.01893 -0.04224 21 6 C 1S 0.33880 0.20522 0.45361 -0.18038 0.25640 22 1PX -0.06328 0.16364 -0.13826 0.22767 0.18873 23 1PY -0.09562 -0.08119 0.05785 -0.17466 0.01225 24 1PZ 0.00422 -0.00982 0.00669 -0.01876 -0.04221 25 7 H 1S 0.12828 0.22266 0.00398 0.22801 0.01974 26 8 H 1S 0.13757 0.11143 -0.18056 -0.12504 -0.22123 27 9 H 1S 0.15403 -0.08952 -0.15299 -0.10280 0.22764 28 10 H 1S 0.12827 -0.22264 0.00412 0.22805 -0.01978 29 11 H 1S 0.10638 -0.10330 0.19808 -0.09725 -0.18343 30 12 H 1S 0.10639 0.10345 0.19802 -0.09722 0.18341 31 13 H 1S 0.13934 -0.20667 -0.00145 0.20598 -0.06222 32 14 H 1S 0.13756 -0.11157 -0.18045 -0.12498 0.22128 33 15 H 1S 0.15403 0.08939 -0.15313 -0.10282 -0.22762 34 16 H 1S 0.13932 0.20673 -0.00158 0.20594 0.06217 6 7 8 9 10 O O O O O Eigenvalues -- -0.64370 -0.61394 -0.55264 -0.52878 -0.50813 1 1 C 1S -0.16411 0.00404 0.11728 0.00868 -0.02502 2 1PX -0.11784 0.31389 0.20614 -0.04330 -0.11108 3 1PY 0.16420 -0.00014 0.06493 0.06011 0.30171 4 1PZ 0.19067 -0.01224 0.25368 -0.44348 0.10568 5 2 C 1S 0.13320 0.01386 -0.12673 -0.00867 0.04566 6 1PX -0.06090 0.12890 -0.14894 -0.20587 -0.30960 7 1PY -0.05482 -0.26608 0.16448 -0.14174 0.02816 8 1PZ 0.29143 0.03629 0.23914 -0.26222 0.05541 9 3 C 1S -0.13324 0.01388 0.12675 -0.00840 0.04559 10 1PX -0.06074 -0.12894 -0.14909 0.20578 0.30957 11 1PY 0.05454 -0.26605 -0.16452 -0.14219 0.02838 12 1PZ 0.29158 -0.03627 0.23862 0.26225 -0.05533 13 4 C 1S 0.16408 0.00411 -0.11731 0.00847 -0.02500 14 1PX -0.11762 -0.31390 0.20617 0.04404 0.11090 15 1PY -0.16428 -0.00030 -0.06496 0.06004 0.30166 16 1PZ 0.19098 0.01227 0.25269 0.44390 -0.10570 17 5 C 1S -0.25452 0.01575 0.14195 0.00086 0.00381 18 1PX 0.17426 -0.18386 -0.06953 -0.06669 -0.46465 19 1PY -0.09994 0.36177 0.11037 -0.01692 -0.04198 20 1PZ 0.06532 0.01093 0.15667 0.08720 0.01324 21 6 C 1S 0.25455 0.01575 -0.14195 0.00049 0.00381 22 1PX 0.17406 0.18379 -0.06975 0.06653 0.46467 23 1PY 0.10003 0.36182 -0.11023 -0.01721 -0.04192 24 1PZ 0.06523 -0.01114 0.15695 -0.08685 -0.01312 25 7 H 1S -0.05869 0.16959 0.28183 -0.20073 -0.01258 26 8 H 1S 0.02315 0.19009 -0.25649 0.05732 -0.11947 27 9 H 1S -0.25372 0.03044 -0.11155 -0.17186 0.07829 28 10 H 1S 0.05861 0.16973 -0.28140 -0.20123 -0.01263 29 11 H 1S -0.23659 0.27345 0.17101 0.01789 0.16178 30 12 H 1S 0.23654 0.27346 -0.17108 0.01746 0.16176 31 13 H 1S 0.22972 0.08168 0.06668 0.28351 -0.13591 32 14 H 1S -0.02315 0.19014 0.25641 0.05772 -0.11956 33 15 H 1S 0.25365 0.03060 0.11179 -0.17186 0.07838 34 16 H 1S -0.22959 0.08185 -0.06710 0.28337 -0.13598 11 12 13 14 15 O O O O O Eigenvalues -- -0.48656 -0.47827 -0.47266 -0.41844 -0.41194 1 1 C 1S 0.01585 -0.01635 -0.09654 -0.01741 0.03019 2 1PX -0.04411 -0.01609 0.45972 -0.16537 -0.29170 3 1PY -0.32303 -0.09623 0.00631 -0.00881 -0.07707 4 1PZ -0.03195 0.35518 -0.04751 -0.24101 0.11408 5 2 C 1S 0.06607 -0.01035 -0.04031 -0.03228 0.00493 6 1PX -0.09582 0.15574 -0.00809 0.27541 0.36318 7 1PY 0.39115 0.03231 -0.28851 0.04218 0.00657 8 1PZ -0.08537 -0.31727 0.03395 0.39077 -0.24365 9 3 C 1S 0.06604 0.01051 0.04031 -0.03225 0.00493 10 1PX 0.09546 0.15601 -0.00808 -0.27548 -0.36311 11 1PY 0.39095 -0.03144 0.28871 0.04183 0.00606 12 1PZ 0.08623 -0.31744 0.03388 -0.39061 0.24364 13 4 C 1S 0.01576 0.01636 0.09650 -0.01746 0.03025 14 1PX 0.04409 -0.01609 0.45965 0.16540 0.29188 15 1PY -0.32319 0.09563 -0.00629 -0.00839 -0.07653 16 1PZ 0.03133 0.35521 -0.04769 0.24097 -0.11412 17 5 C 1S -0.07100 -0.03495 0.04210 0.00501 0.02505 18 1PX -0.04374 0.03539 -0.00522 -0.11758 -0.23203 19 1PY 0.33664 -0.07294 -0.28146 -0.00753 -0.03106 20 1PZ 0.00796 0.26867 -0.01322 0.06565 -0.00250 21 6 C 1S -0.07105 0.03475 -0.04217 0.00502 0.02504 22 1PX 0.04359 0.03536 -0.00535 0.11757 0.23203 23 1PY 0.33638 0.07399 0.28163 -0.00741 -0.03045 24 1PZ -0.00887 0.26862 -0.01337 -0.06584 0.00277 25 7 H 1S -0.05395 0.12873 0.21940 -0.23859 -0.13802 26 8 H 1S -0.23270 0.09807 0.15568 -0.01715 0.20805 27 9 H 1S -0.02945 0.24716 -0.00992 0.29130 -0.22977 28 10 H 1S -0.05365 -0.12857 -0.21954 -0.23851 -0.13825 29 11 H 1S 0.19575 -0.07617 -0.16571 0.05321 0.10150 30 12 H 1S 0.19554 0.07660 0.16576 0.05332 0.10190 31 13 H 1S 0.04722 0.25472 -0.09824 0.14058 -0.15080 32 14 H 1S -0.23238 -0.09854 -0.15591 -0.01671 0.20822 33 15 H 1S -0.02905 -0.24697 0.01017 0.29138 -0.22981 34 16 H 1S 0.04758 -0.25458 0.09851 0.14045 -0.15095 16 17 18 19 20 O O V V V Eigenvalues -- -0.40129 -0.34560 0.05574 0.15171 0.15376 1 1 C 1S -0.00211 -0.00040 0.00799 -0.01830 -0.11421 2 1PX 0.00745 -0.01546 -0.00961 0.01601 0.23305 3 1PY -0.38129 -0.00602 -0.01533 0.47097 0.17838 4 1PZ -0.03439 -0.21407 -0.01016 -0.06404 -0.06444 5 2 C 1S 0.01658 -0.00364 -0.02052 0.11138 -0.05625 6 1PX 0.00461 -0.04033 -0.01794 0.12919 0.54926 7 1PY 0.33758 -0.03777 -0.03025 0.30758 0.19374 8 1PZ 0.04194 0.04007 0.01114 -0.08415 0.09597 9 3 C 1S -0.01652 0.00373 -0.02059 0.11092 0.05705 10 1PX 0.00546 -0.04037 0.01806 -0.13308 0.54840 11 1PY -0.33768 0.03797 -0.03039 0.30882 -0.19153 12 1PZ 0.04183 0.04002 -0.01121 0.08370 0.09636 13 4 C 1S 0.00209 0.00037 0.00801 -0.01903 0.11406 14 1PX 0.00684 -0.01556 0.00965 -0.01765 0.23288 15 1PY 0.38150 0.00594 -0.01537 0.47228 -0.17505 16 1PZ -0.03448 -0.21396 0.01012 0.06452 -0.06418 17 5 C 1S 0.00561 -0.00026 0.00092 -0.09778 -0.01354 18 1PX -0.02650 0.03998 -0.04919 0.10089 0.11295 19 1PY -0.33269 -0.00737 -0.00038 0.27046 0.02691 20 1PZ -0.03175 0.62644 -0.68990 -0.03744 0.00036 21 6 C 1S -0.00562 0.00025 0.00091 -0.09783 0.01292 22 1PX -0.02686 0.03991 0.04918 -0.10158 0.11229 23 1PY 0.33264 0.00781 0.00010 0.27058 -0.02506 24 1PZ -0.03199 0.62640 0.68991 0.03720 0.00049 25 7 H 1S -0.04320 -0.13327 -0.08205 -0.01027 -0.13893 26 8 H 1S -0.24261 0.00099 -0.00178 0.14638 -0.07942 27 9 H 1S -0.03870 -0.04039 0.00442 0.00861 0.00178 28 10 H 1S 0.04355 0.13310 -0.08192 -0.01123 0.13890 29 11 H 1S -0.24174 -0.00387 0.00198 -0.15907 0.07815 30 12 H 1S 0.24160 0.00384 0.00198 -0.15862 -0.07929 31 13 H 1S -0.06513 -0.18920 0.11216 0.00740 0.03362 32 14 H 1S 0.24238 -0.00112 -0.00173 0.14587 0.08044 33 15 H 1S 0.03863 0.04049 0.00444 0.00865 -0.00173 34 16 H 1S 0.06511 0.18923 0.11215 0.00760 -0.03373 21 22 23 24 25 V V V V V Eigenvalues -- 0.16945 0.17365 0.18256 0.20905 0.21340 1 1 C 1S -0.01138 0.25461 0.14213 0.01940 0.01418 2 1PX -0.04371 -0.40697 -0.26231 -0.17448 -0.15866 3 1PY 0.43488 0.04342 0.12536 -0.05003 -0.01443 4 1PZ -0.08173 0.14237 0.14927 -0.26882 -0.38520 5 2 C 1S 0.20432 -0.12868 -0.19100 -0.10839 -0.02791 6 1PX -0.07818 -0.12100 0.18671 0.21465 0.07745 7 1PY 0.25401 -0.23943 -0.08573 -0.21075 -0.07268 8 1PZ -0.23626 0.11059 0.29501 -0.10337 -0.15145 9 3 C 1S -0.20449 -0.12850 0.19088 0.10838 -0.02847 10 1PX -0.07803 0.12108 0.18682 0.21391 -0.07869 11 1PY -0.25414 -0.23909 0.08549 0.21013 -0.07390 12 1PZ -0.23656 -0.11071 0.29494 -0.10195 0.15227 13 4 C 1S 0.01167 0.25474 -0.14190 -0.01911 0.01400 14 1PX -0.04303 0.40714 -0.26181 -0.17405 0.15986 15 1PY -0.43477 0.04428 -0.12528 0.04995 -0.01469 16 1PZ -0.08190 -0.14280 0.14929 -0.26657 0.38647 17 5 C 1S 0.17020 -0.16464 0.10545 -0.05473 -0.03573 18 1PX -0.17939 0.12881 -0.29052 -0.17630 0.01839 19 1PY -0.22456 0.28758 -0.15655 0.03109 0.01926 20 1PZ 0.02133 0.02387 0.00936 0.03838 -0.08708 21 6 C 1S -0.17043 -0.16429 -0.10563 0.05476 -0.03645 22 1PX -0.17964 -0.12838 -0.29069 -0.17625 -0.01708 23 1PY 0.22498 0.28706 0.15679 -0.03072 0.01977 24 1PZ 0.02105 -0.02407 0.00925 0.03891 0.08685 25 7 H 1S 0.07357 0.06487 -0.00756 0.29102 0.34246 26 8 H 1S 0.03370 -0.01102 0.09419 -0.23246 -0.12245 27 9 H 1S -0.11195 -0.03993 0.18297 -0.22240 0.18801 28 10 H 1S -0.07341 0.06499 0.00747 -0.28940 0.34410 29 11 H 1S -0.05051 -0.05797 -0.13519 -0.07809 0.02244 30 12 H 1S 0.05036 -0.05816 0.13512 0.07774 0.02196 31 13 H 1S 0.00870 0.10254 -0.16298 0.22770 -0.33509 32 14 H 1S -0.03371 -0.01091 -0.09404 0.23113 -0.12383 33 15 H 1S 0.11198 -0.03986 -0.18302 0.22380 0.18650 34 16 H 1S -0.00853 0.10246 0.16321 -0.22966 -0.33398 26 27 28 29 30 V V V V V Eigenvalues -- 0.21869 0.22412 0.22837 0.23396 0.23762 1 1 C 1S -0.12639 0.04604 0.28342 -0.06860 -0.03463 2 1PX -0.11458 0.02559 0.01753 -0.02589 -0.19939 3 1PY -0.02099 0.04443 0.01984 0.15817 0.03662 4 1PZ -0.08092 0.31900 -0.08082 0.14676 -0.01502 5 2 C 1S -0.12878 -0.01817 -0.05145 0.03225 0.14532 6 1PX -0.14932 0.07384 -0.01659 0.13689 0.04002 7 1PY 0.21172 -0.23762 -0.08440 -0.07548 -0.14670 8 1PZ 0.18842 -0.25309 0.02720 -0.23781 0.06347 9 3 C 1S -0.12865 0.01826 0.05137 0.03251 -0.14534 10 1PX 0.14969 0.07337 -0.01633 -0.13697 0.03982 11 1PY 0.21243 0.23752 0.08455 -0.07635 0.14657 12 1PZ -0.18877 -0.25221 0.02684 0.23807 0.06394 13 4 C 1S -0.12632 -0.04609 -0.28318 -0.06862 0.03442 14 1PX 0.11444 0.02593 0.01723 0.02604 -0.19935 15 1PY -0.02091 -0.04423 -0.01991 0.15830 -0.03642 16 1PZ 0.08068 0.31876 -0.08096 -0.14725 -0.01540 17 5 C 1S -0.14901 0.04737 0.43913 -0.23762 0.07808 18 1PX 0.10260 -0.01362 0.26838 0.19611 0.32238 19 1PY -0.15980 -0.02600 0.01167 -0.16054 -0.32304 20 1PZ -0.02442 -0.02536 -0.01018 0.01095 -0.01664 21 6 C 1S -0.14885 -0.04753 -0.43904 -0.23790 -0.07856 22 1PX -0.10299 -0.01374 0.26843 -0.19633 0.32193 23 1PY -0.15998 0.02593 -0.01155 -0.16149 0.32273 24 1PZ 0.02459 -0.02543 -0.01021 -0.01081 -0.01690 25 7 H 1S 0.21512 -0.23391 -0.16131 -0.03300 0.16117 26 8 H 1S 0.37395 -0.27195 -0.00161 -0.19424 -0.19177 27 9 H 1S -0.12439 -0.26792 -0.01042 0.19514 0.14831 28 10 H 1S 0.21484 0.23381 0.16095 -0.03298 -0.16134 29 11 H 1S 0.28696 -0.02368 -0.21020 0.36632 0.32601 30 12 H 1S 0.28718 0.02387 0.21006 0.36728 -0.32525 31 13 H 1S 0.03817 -0.25052 0.25768 0.18234 -0.06328 32 14 H 1S 0.37465 0.27128 0.00202 -0.19501 0.19154 33 15 H 1S -0.12372 0.26854 0.01004 0.19501 -0.14798 34 16 H 1S 0.03816 0.25071 -0.25776 0.18179 0.06392 31 32 33 34 V V V V Eigenvalues -- 0.23942 0.24170 0.24414 0.24682 1 1 C 1S 0.37880 -0.10765 0.07000 -0.30925 2 1PX 0.18814 0.06585 0.03332 -0.17652 3 1PY 0.04360 0.05300 -0.08482 -0.02566 4 1PZ -0.09185 -0.01188 0.09192 0.05245 5 2 C 1S -0.00646 0.38468 -0.36150 -0.11628 6 1PX -0.05967 0.00727 -0.12232 0.05371 7 1PY -0.01819 -0.10881 0.09232 0.10919 8 1PZ 0.08623 0.07691 -0.25067 -0.03905 9 3 C 1S -0.00663 -0.38467 -0.36158 0.11613 10 1PX 0.05963 0.00724 0.12222 0.05385 11 1PY -0.01802 0.10868 0.09206 -0.10908 12 1PZ -0.08635 0.07695 0.25080 -0.03915 13 4 C 1S 0.37883 0.10767 0.06990 0.30950 14 1PX -0.18803 0.06590 -0.03320 -0.17660 15 1PY 0.04343 -0.05301 -0.08478 0.02546 16 1PZ 0.09210 -0.01188 -0.09196 0.05272 17 5 C 1S -0.14777 0.06204 0.04979 0.23647 18 1PX 0.14458 -0.09693 -0.04298 0.23018 19 1PY -0.02936 0.23149 0.03661 0.20099 20 1PZ -0.02343 0.01037 0.02341 -0.01849 21 6 C 1S -0.14746 -0.06194 0.04994 -0.23635 22 1PX -0.14483 -0.09680 0.04290 0.23032 23 1PY -0.02921 -0.23140 0.03663 -0.20086 24 1PZ 0.02344 0.01050 -0.02340 -0.01832 25 7 H 1S -0.30976 0.03077 -0.10575 0.25754 26 8 H 1S 0.04505 -0.29723 0.25457 0.10309 27 9 H 1S -0.05706 0.31230 0.41683 -0.10837 28 10 H 1S -0.30974 -0.03073 -0.10563 -0.25772 29 11 H 1S 0.18931 -0.24428 -0.07370 -0.18788 30 12 H 1S 0.18908 0.24410 -0.07378 0.18770 31 13 H 1S -0.34389 -0.04478 -0.00498 -0.25753 32 14 H 1S 0.04524 0.29720 0.25450 -0.10291 33 15 H 1S -0.05707 -0.31230 0.41668 0.10845 34 16 H 1S -0.34378 0.04472 -0.00512 0.25722 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08176 2 1PX 0.04522 1.05373 3 1PY -0.00928 0.00679 0.98994 4 1PZ -0.01066 0.02098 0.01998 1.13078 5 2 C 1S 0.20020 -0.24386 -0.34587 0.11783 1.08549 6 1PX 0.21025 -0.13414 -0.33476 0.12110 0.01502 7 1PY 0.36600 -0.36019 -0.45923 0.18536 -0.03553 8 1PZ -0.12912 0.12669 0.19228 0.00730 0.02749 9 3 C 1S -0.00373 0.00568 0.00299 0.00951 0.20058 10 1PX -0.00562 0.01580 0.01826 0.00457 0.40137 11 1PY -0.00608 -0.00742 0.01372 -0.01158 0.01655 12 1PZ 0.01208 0.00723 -0.00461 0.00092 0.18191 13 4 C 1S -0.01992 0.02068 -0.00822 -0.00412 -0.00374 14 1PX -0.02067 0.02056 -0.00836 -0.00449 -0.00568 15 1PY -0.00823 0.00837 -0.02740 0.00057 0.00299 16 1PZ 0.00415 -0.00452 -0.00057 0.00469 -0.00953 17 5 C 1S 0.00064 0.00968 -0.00126 0.00111 -0.02269 18 1PX -0.00822 0.02025 -0.02485 -0.00461 -0.00740 19 1PY 0.00950 0.00431 0.01302 0.00012 0.01463 20 1PZ 0.00392 -0.01091 -0.00430 -0.07087 -0.01525 21 6 C 1S 0.23081 -0.28242 0.39315 0.03075 -0.00004 22 1PX 0.21614 -0.15615 0.34604 0.03034 0.00431 23 1PY -0.37395 0.38501 -0.46647 -0.04536 0.00579 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16 1PZ 0.00455 0.01157 0.00092 -0.11811 0.12140 17 5 C 1S 0.00671 -0.01597 0.01129 -0.00005 -0.00662 18 1PX -0.02198 -0.01602 0.00227 -0.00431 0.01039 19 1PY -0.01604 0.00094 -0.01015 0.00578 -0.01064 20 1PZ -0.01363 -0.01867 0.00681 -0.00311 -0.00757 21 6 C 1S 0.00662 -0.00628 -0.00627 -0.02270 -0.00672 22 1PX 0.01039 -0.01221 -0.00396 0.00739 -0.02202 23 1PY 0.01065 0.01736 -0.00013 0.01466 0.01605 24 1PZ -0.00758 0.00772 -0.00845 0.01532 -0.01371 25 7 H 1S 0.00299 -0.00845 0.00448 0.03355 0.05798 26 8 H 1S 0.41676 -0.68743 -0.25534 -0.00979 -0.00538 27 9 H 1S 0.00588 0.00614 0.00808 0.50646 0.07867 28 10 H 1S -0.05798 -0.00131 -0.01731 -0.00941 -0.00299 29 11 H 1S -0.00194 0.00383 -0.00498 0.03287 -0.03022 30 12 H 1S 0.03021 0.05195 -0.01594 0.00915 0.00195 31 13 H 1S 0.00452 0.00535 -0.00140 0.00229 0.00767 32 14 H 1S 0.00539 -0.00662 0.00639 0.51239 -0.41659 33 15 H 1S -0.07873 0.00678 0.84296 0.00274 -0.00588 34 16 H 1S -0.00767 -0.00111 0.00845 -0.00161 -0.00448 11 12 13 14 15 11 1PY 1.03967 12 1PZ -0.03520 1.11253 13 4 C 1S 0.36583 0.12941 1.08177 14 1PX 0.36010 0.12701 -0.04522 1.05378 15 1PY -0.45888 -0.19268 -0.00930 -0.00680 0.98994 16 1PZ -0.18575 0.00698 0.01073 0.02107 -0.01998 17 5 C 1S -0.00628 0.00628 0.23079 0.28224 0.39324 18 1PX 0.01221 -0.00396 -0.21604 -0.15591 -0.34598 19 1PY 0.01734 0.00014 -0.37399 -0.38482 -0.46671 20 1PZ -0.00778 -0.00845 0.01552 0.02522 0.02636 21 6 C 1S -0.01595 -0.01130 0.00064 -0.00968 -0.00126 22 1PX 0.01602 0.00228 0.00822 0.02024 0.02485 23 1PY 0.00095 0.01016 0.00950 -0.00433 0.01303 24 1PZ 0.01879 0.00685 -0.00394 -0.01093 0.00426 25 7 H 1S -0.00133 0.01730 0.00648 0.00512 -0.00095 26 8 H 1S -0.00662 -0.00639 0.03533 0.03328 -0.05109 27 9 H 1S 0.00749 -0.84294 0.00031 -0.00097 0.00636 28 10 H 1S -0.00844 -0.00449 0.50839 -0.66951 0.08165 29 11 H 1S 0.05192 0.01598 -0.02030 -0.01852 -0.02249 30 12 H 1S 0.00383 0.00498 0.04600 0.05108 0.06770 31 13 H 1S -0.00110 -0.00845 0.50238 -0.25332 -0.10196 32 14 H 1S -0.68768 0.25487 -0.01011 -0.01047 0.00310 33 15 H 1S 0.00614 -0.00808 -0.00903 -0.00387 0.01296 34 16 H 1S 0.00536 0.00144 0.00073 0.00044 0.00324 16 17 18 19 20 16 1PZ 1.13071 17 5 C 1S -0.03103 1.10973 18 1PX 0.03057 -0.04117 0.99959 19 1PY 0.04581 0.04519 -0.03500 1.02898 20 1PZ 0.14612 0.00063 -0.00119 0.00287 1.01836 21 6 C 1S -0.00112 0.32665 0.50996 -0.02046 -0.03227 22 1PX -0.00461 -0.50995 -0.59494 0.00835 0.10645 23 1PY -0.00018 -0.02055 -0.00843 0.13179 0.00181 24 1PZ -0.07084 0.03227 0.10646 -0.00122 0.96761 25 7 H 1S 0.00317 0.02908 0.03367 0.00071 -0.08190 26 8 H 1S -0.01384 0.00967 0.00075 -0.00545 0.00489 27 9 H 1S 0.00802 -0.00163 0.00381 0.00194 0.00793 28 10 H 1S -0.50329 -0.00584 -0.00458 0.00486 -0.02943 29 11 H 1S 0.00533 0.56868 -0.41798 0.68294 0.02993 30 12 H 1S -0.00577 -0.01953 -0.01720 0.00671 0.00170 31 13 H 1S 0.79641 -0.00015 0.00177 0.00216 0.04105 32 14 H 1S 0.00171 0.03628 -0.02945 -0.04842 -0.00413 33 15 H 1S 0.00690 0.00057 0.00332 -0.00144 0.00952 34 16 H 1S -0.00864 0.01571 0.02785 0.00029 0.10741 21 22 23 24 25 21 6 C 1S 1.10972 22 1PX 0.04115 0.99957 23 1PY 0.04520 0.03500 1.02899 24 1PZ -0.00066 -0.00121 -0.00288 1.01836 25 7 H 1S -0.00583 0.00459 0.00487 0.02947 0.86746 26 8 H 1S 0.03627 0.02946 -0.04841 0.00420 0.00502 27 9 H 1S 0.00057 -0.00332 -0.00146 -0.00953 0.00579 28 10 H 1S 0.02910 -0.03371 0.00076 0.08179 -0.00072 29 11 H 1S -0.01954 0.01720 0.00672 -0.00171 -0.00800 30 12 H 1S 0.56866 0.41782 0.68303 -0.03038 -0.00878 31 13 H 1S 0.01567 -0.02780 0.00021 -0.10742 0.01107 32 14 H 1S 0.00968 -0.00075 -0.00545 -0.00493 -0.01137 33 15 H 1S -0.00160 -0.00378 0.00189 -0.00795 -0.01284 34 16 H 1S -0.00016 -0.00175 0.00213 -0.04106 0.02184 26 27 28 29 30 26 8 H 1S 0.87796 27 9 H 1S -0.00650 0.86755 28 10 H 1S -0.01138 -0.01280 0.86747 29 11 H 1S 0.00894 0.00236 -0.00881 0.86797 30 12 H 1S -0.01101 -0.00045 -0.00801 -0.01712 0.86797 31 13 H 1S 0.00234 0.06111 0.02181 0.00902 -0.00383 32 14 H 1S -0.00376 0.01555 0.00498 -0.01101 0.00894 33 15 H 1S 0.01559 0.06390 0.00580 -0.00045 0.00234 34 16 H 1S -0.01440 0.01038 0.01106 -0.00385 0.00896 31 32 33 34 31 13 H 1S 0.86093 32 14 H 1S -0.01436 0.87796 33 15 H 1S 0.01040 -0.00650 0.86757 34 16 H 1S -0.01257 0.00232 0.06111 0.86094 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08176 2 1PX 0.00000 1.05373 3 1PY 0.00000 0.00000 0.98994 4 1PZ 0.00000 0.00000 0.00000 1.13078 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.08549 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 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 1PX 1.00759 7 1PY 0.00000 1.03961 8 1PZ 0.00000 0.00000 1.11258 9 3 C 1S 0.00000 0.00000 0.00000 1.08551 10 1PX 0.00000 0.00000 0.00000 0.00000 1.00755 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 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 1PY 1.03967 12 1PZ 0.00000 1.11253 13 4 C 1S 0.00000 0.00000 1.08177 14 1PX 0.00000 0.00000 0.00000 1.05378 15 1PY 0.00000 0.00000 0.00000 0.00000 0.98994 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 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 1PZ 1.13071 17 5 C 1S 0.00000 1.10973 18 1PX 0.00000 0.00000 0.99959 19 1PY 0.00000 0.00000 0.00000 1.02898 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.01836 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 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 6 C 1S 1.10972 22 1PX 0.00000 0.99957 23 1PY 0.00000 0.00000 1.02899 24 1PZ 0.00000 0.00000 0.00000 1.01836 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86746 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 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 8 H 1S 0.87796 27 9 H 1S 0.00000 0.86755 28 10 H 1S 0.00000 0.00000 0.86747 29 11 H 1S 0.00000 0.00000 0.00000 0.86797 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86797 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 0.86093 32 14 H 1S 0.00000 0.87796 33 15 H 1S 0.00000 0.00000 0.86757 34 16 H 1S 0.00000 0.00000 0.00000 0.86094 Gross orbital populations: 1 1 1 C 1S 1.08176 2 1PX 1.05373 3 1PY 0.98994 4 1PZ 1.13078 5 2 C 1S 1.08549 6 1PX 1.00759 7 1PY 1.03961 8 1PZ 1.11258 9 3 C 1S 1.08551 10 1PX 1.00755 11 1PY 1.03967 12 1PZ 1.11253 13 4 C 1S 1.08177 14 1PX 1.05378 15 1PY 0.98994 16 1PZ 1.13071 17 5 C 1S 1.10973 18 1PX 0.99959 19 1PY 1.02898 20 1PZ 1.01836 21 6 C 1S 1.10972 22 1PX 0.99957 23 1PY 1.02899 24 1PZ 1.01836 25 7 H 1S 0.86746 26 8 H 1S 0.87796 27 9 H 1S 0.86755 28 10 H 1S 0.86747 29 11 H 1S 0.86797 30 12 H 1S 0.86797 31 13 H 1S 0.86093 32 14 H 1S 0.87796 33 15 H 1S 0.86757 34 16 H 1S 0.86094 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.256202 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.245269 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.245257 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.256203 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.156649 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156640 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.867456 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.877964 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867546 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867471 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867968 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867974 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 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 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 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.860929 0.000000 0.000000 0.000000 14 H 0.000000 0.877961 0.000000 0.000000 15 H 0.000000 0.000000 0.867567 0.000000 16 H 0.000000 0.000000 0.000000 0.860942 Mulliken charges: 1 1 C -0.256202 2 C -0.245269 3 C -0.245257 4 C -0.256203 5 C -0.156649 6 C -0.156640 7 H 0.132544 8 H 0.122036 9 H 0.132454 10 H 0.132529 11 H 0.132032 12 H 0.132026 13 H 0.139071 14 H 0.122039 15 H 0.132433 16 H 0.139058 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015400 2 C 0.009199 3 C 0.009236 4 C 0.015396 5 C -0.024617 6 C -0.024614 APT charges: 1 1 C -0.292179 2 C -0.217295 3 C -0.217277 4 C -0.292109 5 C -0.129163 6 C -0.129081 7 H 0.134531 8 H 0.113928 9 H 0.117555 10 H 0.134506 11 H 0.139674 12 H 0.139656 13 H 0.132879 14 H 0.113931 15 H 0.117538 16 H 0.132880 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.024768 2 C 0.014172 3 C 0.014208 4 C -0.024725 5 C 0.010511 6 C 0.010575 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0006 Y= -0.3718 Z= 0.0002 Tot= 0.3718 N-N= 1.464427518602D+02 E-N=-2.509602682136D+02 KE=-2.116779752183D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074203 -1.102639 2 O -0.949927 -0.977658 3 O -0.943723 -0.961581 4 O -0.789536 -0.799991 5 O -0.765569 -0.783404 6 O -0.643695 -0.666777 7 O -0.613940 -0.609343 8 O -0.552641 -0.577848 9 O -0.528776 -0.535143 10 O -0.508131 -0.473777 11 O -0.486564 -0.479523 12 O -0.478267 -0.493956 13 O -0.472661 -0.473760 14 O -0.418438 -0.440487 15 O -0.411939 -0.427007 16 O -0.401293 -0.410095 17 O -0.345601 -0.370910 18 V 0.055739 -0.251851 19 V 0.151705 -0.185183 20 V 0.153755 -0.180241 21 V 0.169455 -0.180527 22 V 0.173649 -0.189192 23 V 0.182563 -0.194462 24 V 0.209048 -0.223876 25 V 0.213403 -0.229213 26 V 0.218690 -0.234950 27 V 0.224120 -0.217964 28 V 0.228371 -0.225530 29 V 0.233956 -0.211882 30 V 0.237615 -0.187444 31 V 0.239424 -0.235703 32 V 0.241700 -0.235140 33 V 0.244142 -0.229687 34 V 0.246816 -0.202489 Total kinetic energy from orbitals=-2.116779752183D+01 Exact polarizability: 59.566 0.002 39.688 -2.192 -0.003 28.851 Approx polarizability: 42.263 0.001 26.399 -1.782 -0.003 20.190 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 --- -4.0374 -3.4402 -2.6534 0.0090 0.0143 0.1198 Low frequencies --- 119.2749 243.6962 343.3016 Diagonal vibrational polarizability: 3.6290194 1.9681258 6.5525339 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 -- 119.2749 243.6961 343.3016 Red. masses -- 1.7421 1.7375 1.8422 Frc consts -- 0.0146 0.0608 0.1279 IR Inten -- 0.8576 0.2432 0.0134 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.14 -0.01 -0.04 -0.05 0.05 0.01 0.04 2 6 -0.01 -0.04 -0.06 -0.06 0.05 0.13 0.01 0.01 -0.02 3 6 -0.01 0.04 -0.06 0.06 0.05 -0.13 -0.01 0.01 0.02 4 6 0.02 -0.01 0.14 0.01 -0.04 0.05 -0.05 0.01 -0.04 5 6 -0.02 0.00 -0.09 0.00 -0.02 0.06 0.01 -0.02 0.18 6 6 -0.02 0.00 -0.09 0.00 -0.02 -0.06 -0.01 -0.02 -0.18 7 1 -0.15 0.05 0.38 0.05 -0.01 -0.15 -0.13 0.12 0.29 8 1 -0.01 0.00 -0.19 -0.04 -0.03 0.44 -0.01 0.01 -0.05 9 1 -0.02 0.21 -0.06 0.25 0.32 -0.12 -0.01 -0.03 0.02 10 1 -0.15 -0.05 0.38 -0.05 -0.01 0.16 0.13 0.12 -0.29 11 1 -0.03 0.00 -0.26 0.00 -0.03 0.13 0.05 -0.01 0.43 12 1 -0.03 0.00 -0.26 0.00 -0.03 -0.13 -0.05 -0.01 -0.43 13 1 0.30 -0.02 0.24 0.12 -0.15 0.08 -0.35 -0.07 -0.16 14 1 -0.01 0.00 -0.19 0.04 -0.03 -0.44 0.01 0.01 0.05 15 1 -0.02 -0.21 -0.06 -0.25 0.32 0.12 0.02 -0.03 -0.02 16 1 0.30 0.02 0.24 -0.12 -0.15 -0.08 0.35 -0.07 0.17 4 5 6 A A A Frequencies -- 469.4835 480.0944 672.2076 Red. masses -- 2.7738 4.2415 1.7010 Frc consts -- 0.3602 0.5760 0.4529 IR Inten -- 7.2722 0.2508 43.4716 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.09 0.01 0.27 0.00 -0.04 0.05 -0.05 -0.04 2 6 -0.14 0.16 -0.06 0.04 0.17 -0.05 0.03 0.01 -0.03 3 6 -0.14 -0.16 -0.06 -0.04 0.17 0.05 0.03 -0.01 -0.03 4 6 0.05 -0.09 0.01 -0.27 0.00 0.04 0.05 0.05 -0.04 5 6 0.11 -0.10 0.01 -0.01 -0.19 -0.08 -0.09 0.12 0.00 6 6 0.11 0.10 0.01 0.01 -0.19 0.08 -0.09 -0.12 0.00 7 1 -0.04 -0.04 0.17 0.24 -0.02 -0.01 -0.11 0.07 0.20 8 1 -0.05 0.13 0.22 -0.13 0.04 0.01 0.00 -0.09 0.27 9 1 -0.31 -0.38 -0.05 -0.07 0.29 0.04 -0.10 -0.28 -0.02 10 1 -0.04 0.04 0.17 -0.24 -0.02 0.01 -0.11 -0.07 0.20 11 1 0.03 -0.14 0.05 0.12 -0.09 -0.25 -0.01 0.14 0.31 12 1 0.03 0.14 0.05 -0.12 -0.09 0.24 -0.01 -0.14 0.31 13 1 0.20 -0.09 0.08 -0.32 0.07 0.03 0.34 0.01 0.08 14 1 -0.05 -0.13 0.22 0.13 0.04 -0.01 0.00 0.09 0.27 15 1 -0.31 0.38 -0.05 0.07 0.29 -0.04 -0.10 0.28 -0.01 16 1 0.20 0.09 0.08 0.32 0.07 -0.03 0.34 -0.01 0.08 7 8 9 A A A Frequencies -- 763.9903 806.1815 918.5476 Red. masses -- 1.3112 1.3468 2.3139 Frc consts -- 0.4509 0.5157 1.1503 IR Inten -- 31.3079 6.5446 18.5001 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.03 -0.04 -0.01 -0.09 0.12 0.02 0.01 2 6 0.01 0.01 -0.05 -0.01 -0.04 -0.06 -0.09 0.13 0.04 3 6 0.01 -0.01 -0.05 0.01 -0.04 0.05 -0.09 -0.13 0.04 4 6 0.03 0.02 0.03 0.04 -0.01 0.09 0.12 -0.02 0.01 5 6 -0.03 0.05 0.07 0.00 0.03 -0.02 -0.05 0.12 -0.01 6 6 -0.03 -0.05 0.07 0.00 0.03 0.02 -0.05 -0.12 -0.01 7 1 0.13 -0.08 -0.11 -0.25 -0.03 0.27 0.23 0.03 -0.17 8 1 0.03 -0.04 0.17 0.01 -0.11 0.25 -0.10 0.24 -0.44 9 1 -0.15 -0.16 -0.04 0.05 0.29 0.03 0.17 0.21 0.02 10 1 0.13 0.08 -0.11 0.25 -0.02 -0.27 0.23 -0.03 -0.17 11 1 -0.05 0.07 -0.57 -0.05 0.01 -0.24 -0.02 0.12 0.04 12 1 -0.05 -0.07 -0.57 0.05 0.01 0.24 -0.02 -0.12 0.04 13 1 -0.13 -0.11 -0.05 -0.33 0.10 -0.06 -0.01 0.07 -0.03 14 1 0.03 0.04 0.17 -0.01 -0.11 -0.25 -0.10 -0.24 -0.44 15 1 -0.15 0.16 -0.04 -0.05 0.29 -0.03 0.17 -0.21 0.02 16 1 -0.13 0.11 -0.05 0.33 0.10 0.06 -0.01 -0.06 -0.03 10 11 12 A A A Frequencies -- 929.1868 942.4489 960.7211 Red. masses -- 1.6650 1.5032 1.9410 Frc consts -- 0.8470 0.7866 1.0555 IR Inten -- 5.9447 4.4375 0.6184 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.03 0.03 0.03 0.00 0.11 -0.09 -0.04 -0.01 2 6 0.07 -0.10 -0.03 0.02 -0.01 -0.05 -0.07 0.10 -0.05 3 6 -0.07 -0.10 0.03 0.02 0.01 -0.05 0.07 0.10 0.05 4 6 -0.08 0.03 -0.03 0.03 0.00 0.11 0.09 -0.04 0.01 5 6 -0.01 0.05 -0.06 -0.02 0.01 -0.08 0.00 -0.05 -0.11 6 6 0.01 0.05 0.06 -0.02 -0.01 -0.08 0.00 -0.05 0.11 7 1 0.15 -0.03 -0.09 0.22 0.03 -0.22 -0.16 -0.23 0.14 8 1 0.11 -0.14 0.29 0.13 0.01 0.14 -0.15 0.05 -0.12 9 1 0.05 0.20 0.02 -0.34 0.02 -0.06 -0.02 0.07 0.02 10 1 -0.15 -0.03 0.09 0.22 -0.03 -0.22 0.15 -0.23 -0.14 11 1 0.05 0.06 0.48 0.00 0.00 0.34 -0.01 -0.09 0.54 12 1 -0.05 0.06 -0.48 0.00 0.00 0.34 0.01 -0.09 -0.54 13 1 0.05 0.20 0.04 -0.32 0.10 -0.03 -0.02 0.12 -0.01 14 1 -0.11 -0.14 -0.29 0.13 -0.01 0.14 0.15 0.05 0.12 15 1 -0.05 0.20 -0.02 -0.34 -0.02 -0.06 0.02 0.07 -0.02 16 1 -0.05 0.20 -0.04 -0.32 -0.10 -0.03 0.02 0.12 0.01 13 14 15 A A A Frequencies -- 995.0644 1027.9485 1071.7148 Red. masses -- 1.9161 2.1215 2.0041 Frc consts -- 1.1178 1.3208 1.3562 IR Inten -- 15.7964 9.1541 0.9106 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.02 -0.02 0.10 -0.10 0.01 -0.05 0.01 0.11 2 6 -0.05 -0.10 0.02 -0.06 0.01 -0.03 -0.02 0.02 -0.12 3 6 -0.05 0.10 0.02 0.06 0.01 0.03 0.02 0.02 0.12 4 6 0.14 -0.02 -0.02 -0.10 -0.10 -0.01 0.05 0.01 -0.11 5 6 -0.05 -0.08 0.00 -0.04 0.15 0.03 0.02 -0.05 0.11 6 6 -0.05 0.08 0.00 0.04 0.15 -0.03 -0.02 -0.05 -0.11 7 1 0.15 0.01 -0.09 0.13 -0.42 -0.02 0.09 -0.30 -0.07 8 1 -0.41 -0.30 0.05 -0.36 -0.17 -0.09 -0.01 -0.04 0.13 9 1 0.04 -0.05 0.02 -0.03 -0.02 0.01 0.08 0.28 0.08 10 1 0.15 -0.01 -0.09 -0.13 -0.42 0.02 -0.09 -0.30 0.07 11 1 -0.32 -0.23 0.03 -0.24 0.01 -0.03 0.01 -0.04 -0.21 12 1 -0.32 0.23 0.03 0.24 0.01 0.03 -0.01 -0.04 0.21 13 1 0.04 -0.03 -0.03 -0.05 -0.17 -0.01 0.29 0.33 0.06 14 1 -0.41 0.30 0.05 0.35 -0.17 0.09 0.01 -0.04 -0.13 15 1 0.04 0.05 0.02 0.03 -0.02 -0.01 -0.08 0.28 -0.08 16 1 0.04 0.03 -0.03 0.05 -0.17 0.01 -0.29 0.33 -0.06 16 17 18 A A A Frequencies -- 1108.9021 1122.2488 1156.1786 Red. masses -- 1.1196 1.2312 1.1446 Frc consts -- 0.8112 0.9136 0.9014 IR Inten -- 4.2302 1.7876 0.9655 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.04 -0.04 -0.03 0.05 0.03 -0.05 -0.03 2 6 -0.01 -0.01 0.00 0.07 0.02 -0.02 0.00 0.01 0.03 3 6 -0.01 0.01 0.00 -0.07 0.02 0.02 0.00 -0.01 0.03 4 6 0.02 0.01 -0.04 0.04 -0.03 -0.05 0.03 0.05 -0.03 5 6 0.00 -0.02 0.05 0.01 0.00 -0.01 -0.03 -0.03 -0.01 6 6 0.00 0.02 0.05 -0.01 0.00 0.01 -0.03 0.03 -0.01 7 1 -0.03 0.34 -0.02 -0.02 0.37 -0.04 0.01 -0.48 0.07 8 1 0.13 0.07 0.01 -0.32 -0.22 0.03 0.28 0.16 0.02 9 1 -0.26 0.18 -0.02 -0.27 0.24 -0.01 -0.17 0.19 0.01 10 1 -0.03 -0.35 -0.02 0.02 0.37 0.04 0.01 0.48 0.07 11 1 -0.09 -0.06 -0.11 -0.14 -0.10 0.01 -0.23 -0.14 0.02 12 1 -0.09 0.06 -0.11 0.14 -0.10 -0.01 -0.23 0.14 0.02 13 1 0.08 0.46 0.05 0.09 -0.17 -0.04 0.10 -0.05 -0.01 14 1 0.13 -0.07 0.01 0.32 -0.22 -0.03 0.28 -0.16 0.02 15 1 -0.26 -0.18 -0.02 0.27 0.24 0.01 -0.17 -0.19 0.01 16 1 0.08 -0.46 0.05 -0.09 -0.17 0.04 0.10 0.05 -0.01 19 20 21 A A A Frequencies -- 1168.7550 1184.4663 1193.3070 Red. masses -- 1.2399 1.4381 1.3884 Frc consts -- 0.9979 1.1887 1.1649 IR Inten -- 0.1098 1.4527 0.1895 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.02 -0.01 -0.03 -0.01 -0.02 -0.07 0.05 2 6 0.05 0.04 -0.05 0.08 0.01 0.11 0.03 0.06 -0.06 3 6 -0.05 0.04 0.05 -0.08 0.01 -0.11 0.03 -0.06 -0.06 4 6 0.01 -0.05 -0.02 0.01 -0.03 0.01 -0.02 0.07 0.05 5 6 -0.01 0.02 -0.01 0.00 0.00 0.02 -0.02 -0.04 0.01 6 6 0.01 0.02 0.01 0.00 0.00 -0.02 -0.02 0.04 0.01 7 1 0.03 0.01 -0.04 -0.01 -0.16 0.04 0.03 -0.17 -0.01 8 1 0.42 0.23 0.07 0.03 0.04 -0.04 -0.07 -0.02 -0.04 9 1 0.15 0.04 0.06 -0.22 -0.04 -0.09 0.36 -0.25 -0.02 10 1 -0.03 0.01 0.04 0.01 -0.16 -0.04 0.03 0.17 -0.01 11 1 -0.34 -0.20 0.03 -0.32 -0.20 0.00 -0.17 -0.11 0.01 12 1 0.34 -0.20 -0.03 0.32 -0.20 0.00 -0.17 0.11 0.01 13 1 -0.02 -0.26 -0.04 -0.07 0.49 0.04 -0.04 0.46 0.08 14 1 -0.42 0.23 -0.07 -0.03 0.04 0.04 -0.07 0.02 -0.04 15 1 -0.15 0.04 -0.06 0.22 -0.04 0.09 0.36 0.25 -0.02 16 1 0.02 -0.26 0.04 0.07 0.49 -0.04 -0.04 -0.46 0.08 22 23 24 A A A Frequencies -- 1225.9726 1268.1868 1269.7472 Red. masses -- 1.0648 1.0977 1.1223 Frc consts -- 0.9429 1.0402 1.0661 IR Inten -- 0.9970 58.6635 0.0228 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.01 0.06 -0.01 -0.02 -0.07 0.00 0.02 2 6 -0.03 0.00 -0.03 0.00 0.00 0.00 0.01 0.00 0.00 3 6 0.03 0.00 0.03 0.00 0.00 0.00 -0.01 0.00 0.00 4 6 -0.02 0.00 0.01 0.06 0.01 -0.02 0.07 0.00 -0.02 5 6 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 -0.01 0.31 -0.03 -0.27 0.04 0.42 0.25 -0.04 -0.40 8 1 -0.18 -0.10 -0.02 0.01 0.03 -0.07 -0.07 -0.02 -0.07 9 1 0.43 -0.20 0.06 -0.01 -0.06 0.00 0.11 0.03 0.00 10 1 0.01 0.31 0.03 -0.26 -0.04 0.41 -0.26 -0.04 0.41 11 1 -0.23 -0.15 0.01 -0.03 -0.01 0.00 0.06 0.03 0.00 12 1 0.23 -0.15 -0.01 -0.03 0.01 0.00 -0.06 0.03 0.00 13 1 0.03 0.23 0.06 -0.45 0.03 -0.18 -0.46 0.04 -0.18 14 1 0.18 -0.10 0.02 0.01 -0.03 -0.08 0.07 -0.03 0.06 15 1 -0.43 -0.20 -0.06 -0.01 0.06 0.00 -0.11 0.03 0.00 16 1 -0.03 0.23 -0.06 -0.46 -0.03 -0.19 0.44 0.04 0.18 25 26 27 A A A Frequencies -- 1283.4786 1289.0178 1293.2681 Red. masses -- 2.0723 1.1005 1.2398 Frc consts -- 2.0114 1.0773 1.2217 IR Inten -- 0.0367 19.3639 8.7615 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.10 0.00 -0.01 0.01 0.00 -0.01 0.04 0.00 2 6 0.17 0.08 0.00 -0.03 0.04 -0.04 0.00 -0.08 0.03 3 6 -0.17 0.08 0.00 0.03 0.04 0.04 0.00 0.08 0.03 4 6 0.03 -0.10 0.00 0.01 0.01 0.00 -0.01 -0.04 0.00 5 6 0.00 0.03 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 6 6 0.00 0.03 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 7 1 -0.10 -0.09 0.12 0.04 0.02 -0.07 0.03 -0.10 -0.04 8 1 -0.09 -0.10 0.10 0.04 -0.10 0.48 0.11 0.15 -0.41 9 1 0.33 -0.24 0.05 -0.27 -0.41 0.01 -0.17 -0.48 0.02 10 1 0.10 -0.09 -0.13 -0.04 0.02 0.07 0.03 0.10 -0.04 11 1 0.38 0.26 -0.03 -0.02 -0.02 0.00 -0.02 0.00 0.00 12 1 -0.38 0.26 0.03 0.02 -0.02 0.00 -0.01 0.00 0.00 13 1 0.07 0.04 0.04 -0.07 0.02 -0.02 0.06 0.10 0.04 14 1 0.09 -0.10 -0.10 -0.04 -0.10 -0.48 0.11 -0.15 -0.42 15 1 -0.33 -0.24 -0.05 0.27 -0.41 -0.01 -0.17 0.47 0.02 16 1 -0.07 0.04 -0.04 0.07 0.02 0.02 0.06 -0.10 0.04 28 29 30 A A A Frequencies -- 1308.1829 1323.8245 1344.8446 Red. masses -- 1.8237 1.2997 1.7432 Frc consts -- 1.8389 1.3420 1.8575 IR Inten -- 11.6604 3.9963 25.1861 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.14 -0.01 -0.01 -0.07 0.02 -0.02 0.15 -0.02 2 6 -0.08 -0.08 -0.03 -0.05 -0.03 -0.01 0.08 -0.01 0.01 3 6 -0.08 0.08 -0.03 -0.05 0.03 -0.01 -0.08 -0.01 -0.01 4 6 0.02 -0.14 -0.01 -0.01 0.07 0.02 0.02 0.15 0.02 5 6 0.01 0.06 0.00 0.05 0.04 -0.01 0.00 -0.05 0.00 6 6 0.01 -0.06 0.00 0.05 -0.04 -0.01 0.00 -0.05 0.00 7 1 0.01 -0.21 0.05 0.00 0.32 -0.06 -0.03 -0.39 0.09 8 1 0.28 0.04 0.34 0.27 0.15 0.04 -0.24 -0.19 0.06 9 1 0.37 0.07 0.00 0.21 -0.11 0.01 0.16 -0.12 0.02 10 1 0.01 0.21 0.05 0.01 -0.32 -0.06 0.03 -0.39 -0.09 11 1 0.05 0.06 -0.01 -0.35 -0.22 0.03 -0.21 -0.17 0.02 12 1 0.05 -0.06 -0.01 -0.35 0.22 0.03 0.21 -0.17 -0.02 13 1 -0.05 0.26 0.02 0.00 -0.24 -0.03 0.02 -0.31 -0.03 14 1 0.28 -0.04 0.35 0.27 -0.15 0.04 0.24 -0.19 -0.06 15 1 0.37 -0.07 0.00 0.21 0.11 0.01 -0.16 -0.12 -0.02 16 1 -0.05 -0.26 0.02 0.00 0.24 -0.03 -0.02 -0.31 0.03 31 32 33 A A A Frequencies -- 1354.3585 1801.1823 2663.7347 Red. masses -- 2.0052 9.2577 1.0776 Frc consts -- 2.1671 17.6957 4.5051 IR Inten -- 1.0837 0.6447 1.3192 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.09 0.00 0.06 -0.03 0.00 -0.01 -0.01 -0.04 2 6 0.06 0.04 0.00 0.00 0.00 0.00 -0.01 0.02 0.03 3 6 0.06 -0.04 0.00 0.00 0.00 0.00 0.01 0.02 -0.03 4 6 -0.07 -0.09 0.00 -0.06 -0.03 0.00 0.01 -0.01 0.04 5 6 0.09 0.14 -0.01 0.60 0.07 -0.04 0.00 0.00 0.00 6 6 0.09 -0.14 -0.01 -0.60 0.07 0.04 0.00 0.00 0.00 7 1 -0.05 -0.13 0.05 0.02 -0.19 -0.06 0.30 0.03 0.18 8 1 -0.31 -0.18 0.00 0.03 0.02 -0.01 0.14 -0.24 -0.06 9 1 -0.18 0.11 -0.01 -0.01 0.00 0.00 -0.02 0.02 0.36 10 1 -0.05 0.13 0.05 -0.02 -0.19 0.06 -0.28 0.03 -0.17 11 1 -0.45 -0.24 0.03 0.10 -0.23 0.00 0.01 -0.01 0.00 12 1 -0.44 0.24 0.03 -0.10 -0.23 0.00 -0.01 -0.01 0.00 13 1 -0.03 0.07 0.01 -0.04 -0.11 -0.07 0.15 0.05 -0.37 14 1 -0.31 0.18 0.00 -0.03 0.02 0.01 -0.14 -0.23 0.06 15 1 -0.18 -0.11 -0.01 0.01 0.00 0.00 0.02 0.02 -0.37 16 1 -0.03 -0.07 0.01 0.04 -0.11 0.07 -0.16 0.05 0.39 34 35 36 A A A Frequencies -- 2665.6379 2678.0680 2686.5770 Red. masses -- 1.0803 1.0863 1.0897 Frc consts -- 4.5226 4.5902 4.6340 IR Inten -- 26.5819 10.4304 77.5407 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.05 0.01 0.01 0.04 -0.01 -0.01 -0.02 2 6 -0.01 0.01 0.02 -0.01 0.02 0.04 0.02 -0.03 -0.04 3 6 -0.01 -0.01 0.02 0.01 0.02 -0.04 0.02 0.03 -0.04 4 6 -0.01 0.01 -0.05 -0.01 0.01 -0.04 -0.01 0.01 -0.02 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.34 0.03 0.21 -0.28 -0.03 -0.17 0.20 0.02 0.13 8 1 0.10 -0.16 -0.04 0.18 -0.31 -0.08 -0.25 0.42 0.11 9 1 0.01 -0.01 -0.24 -0.02 0.03 0.39 -0.02 0.03 0.39 10 1 0.36 -0.03 0.22 0.28 -0.03 0.17 0.21 -0.02 0.13 11 1 -0.01 0.02 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 12 1 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 13 1 -0.18 -0.06 0.45 -0.12 -0.04 0.29 -0.08 -0.02 0.17 14 1 0.10 0.18 -0.04 -0.18 -0.30 0.08 -0.25 -0.42 0.11 15 1 0.01 0.01 -0.22 0.02 0.03 -0.39 -0.01 -0.03 0.39 16 1 -0.18 0.06 0.43 0.12 -0.04 -0.29 -0.08 0.02 0.17 37 38 39 A A A Frequencies -- 2738.6367 2740.0778 2743.7398 Red. masses -- 1.0474 1.0490 1.0447 Frc consts -- 4.6285 4.6404 4.6335 IR Inten -- 57.6410 2.5594 25.2104 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.01 -0.04 0.00 0.01 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 -0.03 0.02 3 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 -0.03 -0.02 4 6 -0.04 0.00 0.01 0.04 0.00 -0.01 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.42 0.05 0.30 0.41 0.05 0.29 0.00 0.00 0.00 8 1 0.05 -0.09 -0.03 0.02 -0.04 -0.01 -0.26 0.44 0.15 9 1 0.00 0.00 0.05 0.00 0.00 0.01 -0.04 0.00 0.46 10 1 0.41 -0.05 0.29 -0.42 0.05 -0.30 0.00 0.00 0.00 11 1 -0.04 0.06 0.00 0.06 -0.09 0.00 -0.01 0.02 0.00 12 1 -0.04 -0.06 0.00 -0.06 -0.09 0.00 0.01 0.02 0.00 13 1 0.15 0.06 -0.44 -0.15 -0.06 0.45 -0.02 0.00 0.04 14 1 0.05 0.09 -0.03 -0.02 -0.04 0.01 0.27 0.44 -0.15 15 1 0.00 0.00 0.04 0.00 0.00 -0.01 0.04 0.00 -0.46 16 1 0.15 -0.06 -0.45 0.15 -0.06 -0.44 0.01 0.00 -0.04 40 41 42 A A A Frequencies -- 2745.8193 2747.7943 2759.5782 Red. masses -- 1.0665 1.0550 1.0771 Frc consts -- 4.7376 4.6932 4.8327 IR Inten -- 83.6060 25.5314 48.9233 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 2 6 0.01 -0.01 0.01 -0.02 0.02 -0.03 0.00 0.00 0.00 3 6 0.01 0.01 0.01 -0.02 -0.02 -0.03 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 5 6 0.03 -0.04 0.00 0.01 -0.01 0.00 0.03 -0.05 0.00 6 6 0.03 0.04 0.00 0.01 0.01 0.00 -0.03 -0.05 0.00 7 1 -0.04 0.00 -0.03 -0.05 0.00 -0.04 0.08 0.01 0.05 8 1 -0.07 0.11 0.04 0.21 -0.35 -0.12 0.01 -0.02 -0.01 9 1 0.01 0.00 -0.15 -0.04 0.01 0.51 0.00 0.00 -0.02 10 1 -0.04 0.00 -0.03 -0.05 0.00 -0.04 -0.08 0.01 -0.05 11 1 -0.36 0.57 0.03 -0.10 0.16 0.01 -0.37 0.59 0.03 12 1 -0.36 -0.57 0.03 -0.10 -0.17 0.01 0.37 0.59 -0.03 13 1 0.00 0.00 0.00 -0.04 -0.01 0.10 -0.02 -0.01 0.06 14 1 -0.06 -0.11 0.04 0.21 0.35 -0.12 -0.01 -0.02 0.01 15 1 0.01 0.00 -0.16 -0.04 -0.01 0.51 0.00 0.00 0.02 16 1 0.00 0.00 0.00 -0.04 0.01 0.10 0.02 -0.01 -0.06 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 383.07273 397.38832 709.16600 X 1.00000 0.00012 -0.00247 Y -0.00012 1.00000 -0.00001 Z 0.00247 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22610 0.21796 0.12213 Rotational constants (GHZ): 4.71122 4.54151 2.54488 Zero-point vibrational energy 356543.7 (Joules/Mol) 85.21598 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 171.61 350.62 493.93 675.48 690.75 (Kelvin) 967.16 1099.21 1159.91 1321.58 1336.89 1355.97 1382.26 1431.67 1478.99 1541.96 1595.46 1614.66 1663.48 1681.58 1704.18 1716.90 1763.90 1824.64 1826.88 1846.64 1854.61 1860.72 1882.18 1904.69 1934.93 1948.62 2591.50 3832.52 3835.25 3853.14 3865.38 3940.28 3942.36 3947.62 3950.62 3953.46 3970.41 Zero-point correction= 0.135800 (Hartree/Particle) Thermal correction to Energy= 0.141496 Thermal correction to Enthalpy= 0.142440 Thermal correction to Gibbs Free Energy= 0.106833 Sum of electronic and zero-point Energies= 0.129615 Sum of electronic and thermal Energies= 0.135311 Sum of electronic and thermal Enthalpies= 0.136255 Sum of electronic and thermal Free Energies= 0.100648 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.790 21.905 74.941 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.182 Vibrational 87.013 15.944 9.630 Vibration 1 0.609 1.933 3.112 Vibration 2 0.659 1.773 1.776 Vibration 3 0.722 1.589 1.197 Vibration 4 0.827 1.318 0.739 Vibration 5 0.836 1.294 0.710 Q Log10(Q) Ln(Q) Total Bot 0.724788D-49 -49.139789 -113.148546 Total V=0 0.210807D+14 13.323886 30.679380 Vib (Bot) 0.210836D-61 -61.676055 -142.014365 Vib (Bot) 1 0.171362D+01 0.233914 0.538608 Vib (Bot) 2 0.803248D+00 -0.095150 -0.219092 Vib (Bot) 3 0.539748D+00 -0.267809 -0.616653 Vib (Bot) 4 0.359432D+00 -0.444383 -1.023229 Vib (Bot) 5 0.348334D+00 -0.458004 -1.054594 Vib (V=0) 0.613225D+01 0.787620 1.813561 Vib (V=0) 1 0.228507D+01 0.358900 0.826399 Vib (V=0) 2 0.144615D+01 0.160215 0.368908 Vib (V=0) 3 0.123575D+01 0.091931 0.211678 Vib (V=0) 4 0.111579D+01 0.047581 0.109559 Vib (V=0) 5 0.110937D+01 0.045078 0.103796 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117617D+06 5.070469 11.675185 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029991 -0.000005591 -0.000000176 2 6 -0.000009686 -0.000035043 -0.000049413 3 6 0.000015582 0.000001902 0.000072590 4 6 -0.000004113 -0.000002068 -0.000046902 5 6 -0.000017347 -0.000007755 0.000022084 6 6 0.000008665 0.000025265 -0.000007052 7 1 -0.000000770 -0.000006389 -0.000001539 8 1 -0.000010155 0.000009849 0.000001388 9 1 -0.000002631 -0.000007352 -0.000022062 10 1 -0.000004537 0.000000948 0.000013106 11 1 0.000001722 0.000006257 -0.000004704 12 1 -0.000007264 0.000005675 0.000004293 13 1 -0.000010145 0.000001717 0.000006832 14 1 0.000011623 0.000008733 -0.000014278 15 1 -0.000000604 0.000006706 0.000024575 16 1 -0.000000331 -0.000002853 0.000001257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072590 RMS 0.000018498 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000033829 RMS 0.000007989 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 --- 0.00117 0.00302 0.00700 0.01599 0.01692 Eigenvalues --- 0.02778 0.03063 0.03094 0.03286 0.03378 Eigenvalues --- 0.03420 0.03962 0.04498 0.05968 0.06622 Eigenvalues --- 0.06830 0.07626 0.07642 0.07832 0.09214 Eigenvalues --- 0.09506 0.10803 0.10837 0.14155 0.15160 Eigenvalues --- 0.15896 0.24479 0.24781 0.25343 0.25397 Eigenvalues --- 0.25458 0.25486 0.25958 0.27120 0.27346 Eigenvalues --- 0.27977 0.32125 0.36331 0.36526 0.38202 Eigenvalues --- 0.43748 0.71703 Angle between quadratic step and forces= 77.32 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00044364 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90475 0.00001 0.00000 0.00005 0.00005 2.90481 R2 2.83611 0.00003 0.00000 0.00007 0.00007 2.83618 R3 2.09361 0.00000 0.00000 -0.00003 -0.00003 2.09358 R4 2.09853 0.00000 0.00000 -0.00002 -0.00002 2.09851 R5 2.90010 -0.00002 0.00000 -0.00010 -0.00010 2.90000 R6 2.08771 -0.00001 0.00000 -0.00006 -0.00006 2.08765 R7 2.09191 0.00002 0.00000 0.00011 0.00011 2.09202 R8 2.90485 0.00000 0.00000 -0.00004 -0.00004 2.90481 R9 2.09189 0.00002 0.00000 0.00012 0.00012 2.09202 R10 2.08770 -0.00002 0.00000 -0.00005 -0.00005 2.08765 R11 2.83619 0.00000 0.00000 -0.00001 -0.00001 2.83618 R12 2.09360 0.00000 0.00000 -0.00002 -0.00002 2.09358 R13 2.09845 0.00001 0.00000 0.00006 0.00006 2.09851 R14 2.52646 0.00002 0.00000 0.00003 0.00003 2.52649 R15 2.05695 0.00000 0.00000 0.00003 0.00003 2.05698 R16 2.05699 0.00000 0.00000 -0.00001 -0.00001 2.05698 A1 1.96385 -0.00001 0.00000 -0.00011 -0.00011 1.96373 A2 1.91462 0.00000 0.00000 -0.00002 -0.00002 1.91460 A3 1.91684 0.00000 0.00000 0.00000 0.00000 1.91684 A4 1.92044 0.00001 0.00000 0.00010 0.00010 1.92053 A5 1.89550 0.00000 0.00000 0.00003 0.00003 1.89553 A6 1.84898 0.00000 0.00000 0.00002 0.00002 1.84901 A7 1.93516 0.00001 0.00000 0.00006 0.00006 1.93521 A8 1.92144 0.00000 0.00000 0.00004 0.00004 1.92148 A9 1.91199 -0.00001 0.00000 -0.00015 -0.00015 1.91183 A10 1.92466 0.00000 0.00000 -0.00001 -0.00001 1.92465 A11 1.91303 0.00000 0.00000 -0.00001 -0.00001 1.91302 A12 1.85592 0.00000 0.00000 0.00008 0.00008 1.85599 A13 1.93496 0.00002 0.00000 0.00025 0.00025 1.93521 A14 1.91307 -0.00001 0.00000 -0.00005 -0.00005 1.91302 A15 1.92466 0.00000 0.00000 -0.00001 -0.00001 1.92465 A16 1.91189 0.00000 0.00000 -0.00006 -0.00006 1.91183 A17 1.92141 0.00000 0.00000 0.00006 0.00006 1.92148 A18 1.85621 0.00000 0.00000 -0.00022 -0.00022 1.85599 A19 1.96363 0.00000 0.00000 0.00010 0.00010 1.96373 A20 1.91450 0.00001 0.00000 0.00010 0.00010 1.91460 A21 1.91684 0.00000 0.00000 0.00000 0.00000 1.91684 A22 1.92051 0.00000 0.00000 0.00003 0.00003 1.92053 A23 1.89559 0.00000 0.00000 -0.00006 -0.00006 1.89553 A24 1.84919 -0.00001 0.00000 -0.00018 -0.00018 1.84901 A25 2.15374 0.00000 0.00000 0.00010 0.00010 2.15385 A26 2.00583 0.00000 0.00000 0.00000 0.00000 2.00583 A27 2.12350 -0.00001 0.00000 -0.00010 -0.00010 2.12340 A28 2.15388 -0.00001 0.00000 -0.00004 -0.00004 2.15385 A29 2.00572 0.00001 0.00000 0.00011 0.00011 2.00583 A30 2.12347 -0.00001 0.00000 -0.00007 -0.00007 2.12340 D1 0.77133 -0.00001 0.00000 0.00035 0.00035 0.77168 D2 2.90591 0.00000 0.00000 0.00040 0.00040 2.90631 D3 -1.34230 0.00000 0.00000 0.00043 0.00043 -1.34187 D4 2.91535 0.00000 0.00000 0.00038 0.00038 2.91573 D5 -1.23325 0.00000 0.00000 0.00043 0.00043 -1.23282 D6 0.80173 0.00000 0.00000 0.00046 0.00046 0.80218 D7 -1.34237 0.00000 0.00000 0.00039 0.00039 -1.34198 D8 0.79221 0.00000 0.00000 0.00044 0.00044 0.79266 D9 2.82719 0.00000 0.00000 0.00047 0.00047 2.82766 D10 -0.27739 0.00000 0.00000 -0.00054 -0.00054 -0.27793 D11 2.88034 0.00000 0.00000 -0.00064 -0.00064 2.87970 D12 -2.41815 0.00000 0.00000 -0.00050 -0.00050 -2.41865 D13 0.73958 0.00000 0.00000 -0.00059 -0.00059 0.73898 D14 1.84847 0.00000 0.00000 -0.00059 -0.00059 1.84788 D15 -1.27699 0.00000 0.00000 -0.00069 -0.00069 -1.27768 D16 -1.03559 0.00000 0.00000 0.00033 0.00033 -1.03526 D17 1.07720 0.00001 0.00000 0.00039 0.00039 1.07759 D18 3.11505 0.00000 0.00000 0.00009 0.00009 3.11513 D19 3.11489 0.00000 0.00000 0.00024 0.00024 3.11513 D20 -1.05551 0.00000 0.00000 0.00031 0.00031 -1.05520 D21 0.98234 -0.00001 0.00000 0.00000 0.00000 0.98234 D22 1.07742 0.00000 0.00000 0.00016 0.00016 1.07759 D23 -3.09297 0.00000 0.00000 0.00022 0.00022 -3.09275 D24 -1.05512 -0.00001 0.00000 -0.00008 -0.00008 -1.05520 D25 0.77261 -0.00001 0.00000 -0.00093 -0.00093 0.77168 D26 2.91649 0.00000 0.00000 -0.00075 -0.00075 2.91573 D27 -1.34106 0.00000 0.00000 -0.00092 -0.00092 -1.34198 D28 -1.34087 -0.00001 0.00000 -0.00100 -0.00100 -1.34187 D29 0.80300 0.00000 0.00000 -0.00082 -0.00082 0.80218 D30 2.82864 0.00000 0.00000 -0.00098 -0.00098 2.82766 D31 2.90705 0.00000 0.00000 -0.00073 -0.00073 2.90632 D32 -1.23226 0.00001 0.00000 -0.00056 -0.00056 -1.23282 D33 0.79338 0.00000 0.00000 -0.00072 -0.00072 0.79266 D34 -0.27879 0.00001 0.00000 0.00086 0.00086 -0.27793 D35 2.87899 0.00001 0.00000 0.00070 0.00070 2.87970 D36 -2.41929 0.00000 0.00000 0.00064 0.00064 -2.41865 D37 0.73849 -0.00001 0.00000 0.00049 0.00049 0.73898 D38 1.84699 0.00001 0.00000 0.00088 0.00088 1.84787 D39 -1.27841 0.00000 0.00000 0.00073 0.00073 -1.27768 D40 0.02577 0.00000 0.00000 -0.00007 -0.00007 0.02570 D41 -3.13301 0.00000 0.00000 0.00004 0.00004 -3.13297 D42 -3.13307 0.00001 0.00000 0.00010 0.00010 -3.13297 D43 -0.00867 0.00000 0.00000 0.00020 0.00020 -0.00846 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001565 0.001800 YES RMS Displacement 0.000444 0.001200 YES Predicted change in Energy=-3.100933D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5371 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5008 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1079 -DE/DX = 0.0 ! ! R4 R(1,16) 1.1105 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5347 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1048 -DE/DX = 0.0 ! ! R7 R(2,15) 1.107 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5372 -DE/DX = 0.0 ! ! R9 R(3,9) 1.107 -DE/DX = 0.0 ! ! R10 R(3,14) 1.1048 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5008 -DE/DX = 0.0 ! ! R12 R(4,10) 1.1079 -DE/DX = 0.0 ! ! R13 R(4,13) 1.1105 -DE/DX = 0.0 ! ! R14 R(5,6) 1.3369 -DE/DX = 0.0 ! ! R15 R(5,11) 1.0885 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.5201 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.6999 -DE/DX = 0.0 ! ! A3 A(2,1,16) 109.8269 -DE/DX = 0.0 ! ! A4 A(6,1,7) 110.0329 -DE/DX = 0.0 ! ! A5 A(6,1,16) 108.6044 -DE/DX = 0.0 ! ! A6 A(7,1,16) 105.9389 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.8763 -DE/DX = 0.0 ! ! A8 A(1,2,8) 110.0901 -DE/DX = 0.0 ! ! A9 A(1,2,15) 109.5488 -DE/DX = 0.0 ! ! A10 A(3,2,8) 110.2747 -DE/DX = 0.0 ! ! A11 A(3,2,15) 109.6085 -DE/DX = 0.0 ! ! A12 A(8,2,15) 106.3363 -DE/DX = 0.0 ! ! A13 A(2,3,4) 110.8649 -DE/DX = 0.0 ! ! A14 A(2,3,9) 109.6107 -DE/DX = 0.0 ! ! A15 A(2,3,14) 110.2749 -DE/DX = 0.0 ! ! A16 A(4,3,9) 109.5432 -DE/DX = 0.0 ! ! A17 A(4,3,14) 110.0889 -DE/DX = 0.0 ! ! A18 A(9,3,14) 106.3531 -DE/DX = 0.0 ! ! A19 A(3,4,5) 112.5077 -DE/DX = 0.0 ! ! A20 A(3,4,10) 109.6929 -DE/DX = 0.0 ! ! A21 A(3,4,13) 109.827 -DE/DX = 0.0 ! ! A22 A(5,4,10) 110.0369 -DE/DX = 0.0 ! ! A23 A(5,4,13) 108.6095 -DE/DX = 0.0 ! ! A24 A(10,4,13) 105.9508 -DE/DX = 0.0 ! ! A25 A(4,5,6) 123.4003 -DE/DX = 0.0 ! ! A26 A(4,5,11) 114.9255 -DE/DX = 0.0 ! ! A27 A(6,5,11) 121.6674 -DE/DX = 0.0 ! ! A28 A(1,6,5) 123.4084 -DE/DX = 0.0 ! ! A29 A(1,6,12) 114.9193 -DE/DX = 0.0 ! ! A30 A(5,6,12) 121.6657 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 44.1939 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 166.4965 -DE/DX = 0.0 ! ! D3 D(6,1,2,15) -76.9081 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 167.0374 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -70.66 -DE/DX = 0.0 ! ! D6 D(7,1,2,15) 45.9355 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) -76.9122 -DE/DX = 0.0 ! ! D8 D(16,1,2,8) 45.3904 -DE/DX = 0.0 ! ! D9 D(16,1,2,15) 161.9858 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -15.8932 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) 165.031 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -138.5497 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) 42.3745 -DE/DX = 0.0 ! ! D14 D(16,1,6,5) 105.9096 -DE/DX = 0.0 ! ! D15 D(16,1,6,12) -73.1662 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -59.335 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) 61.7189 -DE/DX = 0.0 ! ! D18 D(1,2,3,14) 178.4791 -DE/DX = 0.0 ! ! D19 D(8,2,3,4) 178.4699 -DE/DX = 0.0 ! ! D20 D(8,2,3,9) -60.4762 -DE/DX = 0.0 ! ! D21 D(8,2,3,14) 56.284 -DE/DX = 0.0 ! ! D22 D(15,2,3,4) 61.7317 -DE/DX = 0.0 ! ! D23 D(15,2,3,9) -177.2144 -DE/DX = 0.0 ! ! D24 D(15,2,3,14) -60.4542 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 44.2673 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) 167.1023 -DE/DX = 0.0 ! ! D27 D(2,3,4,13) -76.837 -DE/DX = 0.0 ! ! D28 D(9,3,4,5) -76.8264 -DE/DX = 0.0 ! ! D29 D(9,3,4,10) 46.0086 -DE/DX = 0.0 ! ! D30 D(9,3,4,13) 162.0693 -DE/DX = 0.0 ! ! D31 D(14,3,4,5) 166.5616 -DE/DX = 0.0 ! ! D32 D(14,3,4,10) -70.6033 -DE/DX = 0.0 ! ! D33 D(14,3,4,13) 45.4573 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) -15.9733 -DE/DX = 0.0 ! ! D35 D(3,4,5,11) 164.9542 -DE/DX = 0.0 ! ! D36 D(10,4,5,6) -138.615 -DE/DX = 0.0 ! ! D37 D(10,4,5,11) 42.3125 -DE/DX = 0.0 ! ! D38 D(13,4,5,6) 105.8249 -DE/DX = 0.0 ! ! D39 D(13,4,5,11) -73.2475 -DE/DX = 0.0 ! ! D40 D(4,5,6,1) 1.4766 -DE/DX = 0.0 ! ! D41 D(4,5,6,12) -179.5082 -DE/DX = 0.0 ! ! D42 D(11,5,6,1) -179.5117 -DE/DX = 0.0 ! ! D43 D(11,5,6,12) -0.4965 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RPM6|ZDO|C6H10|SPK15|23-Jan-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||produ ct2_PM6||0,1|C,1.4917977988,0.0802816899,-0.1036840629|C,0.7303797417, -1.2058215794,0.2554117959|C,-0.6787134877,-1.1949453623,-0.3524884707 |C,-1.4856221371,0.0100167246,0.1572977203|C,-0.6862250461,1.280245740 7,0.1526375085|C,0.6464477467,1.3107637783,0.050289755|H,2.4010525131, 0.1635324342,0.5238107089|H,1.2920269347,-2.0899623019,-0.0958241647|H ,-0.6068259923,-1.1522119243,-1.4563080586|H,-2.3992945115,0.134262775 1,-0.4568467346|H,-1.2724645995,2.1915839953,0.2556104184|H,1.19880407 83,2.2486898247,0.0577840151|H,-1.837743723,-0.1832831499,1.1925499328 |H,-1.206950264,-2.1347893552,-0.1113311033|H,0.6593795619,-1.29914843 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Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 18:11:32 2018.