Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8824. 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 10-Nov-2016 ****************************************** %chk=H:\Computational Lab Y3\Exercise 1\Reactants_jmol_wiki_opt_cl8614.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.28377 -0.66342 -0.42466 H -1.47107 -1.25655 -0.82523 H -3.09094 -1.26197 -0.02603 C -2.28351 0.66395 -0.4234 H -3.09043 1.26207 -0.02364 H -1.47053 1.25751 -0.82278 C 0.8539 1.50531 0.6286 H 0.21804 1.11804 1.41298 H 0.88119 2.5847 0.59748 C 0.85219 -1.50529 0.6283 H 0.88194 -2.58469 0.59997 H 0.21075 -1.11746 1.40785 C 1.54033 -0.73446 -0.21761 H 2.17277 -1.18545 -0.98871 C 1.53867 0.73387 -0.21948 H 2.16566 1.18431 -0.99534 Add virtual bond connecting atoms C7 and H6 Dist= 5.20D+00. Add virtual bond connecting atoms H8 and H6 Dist= 5.30D+00. Add virtual bond connecting atoms C10 and H2 Dist= 5.20D+00. Add virtual bond connecting atoms H12 and H2 Dist= 5.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0829 estimate D2E/DX2 ! ! R2 R(1,3) 1.0811 estimate D2E/DX2 ! ! R3 R(1,4) 1.3274 estimate D2E/DX2 ! ! R4 R(2,10) 2.7518 estimate D2E/DX2 ! ! R5 R(2,12) 2.799 estimate D2E/DX2 ! ! R6 R(4,5) 1.0811 estimate D2E/DX2 ! ! R7 R(4,6) 1.0829 estimate D2E/DX2 ! ! R8 R(6,7) 2.7515 estimate D2E/DX2 ! ! R9 R(6,8) 2.8052 estimate D2E/DX2 ! ! R10 R(7,8) 1.0815 estimate D2E/DX2 ! ! R11 R(7,9) 1.0802 estimate D2E/DX2 ! ! R12 R(7,15) 1.3354 estimate D2E/DX2 ! ! R13 R(10,11) 1.0802 estimate D2E/DX2 ! ! R14 R(10,12) 1.0815 estimate D2E/DX2 ! ! R15 R(10,13) 1.3354 estimate D2E/DX2 ! ! R16 R(13,14) 1.0945 estimate D2E/DX2 ! ! R17 R(13,15) 1.4683 estimate D2E/DX2 ! ! R18 R(15,16) 1.0945 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.1706 estimate D2E/DX2 ! ! A2 A(2,1,4) 123.2237 estimate D2E/DX2 ! ! A3 A(3,1,4) 123.6056 estimate D2E/DX2 ! ! A4 A(1,2,10) 119.1915 estimate D2E/DX2 ! ! A5 A(1,2,12) 97.3889 estimate D2E/DX2 ! ! A6 A(1,4,5) 123.6056 estimate D2E/DX2 ! ! A7 A(1,4,6) 123.2233 estimate D2E/DX2 ! ! A8 A(5,4,6) 113.1711 estimate D2E/DX2 ! ! A9 A(4,6,7) 119.276 estimate D2E/DX2 ! ! A10 A(4,6,8) 97.5103 estimate D2E/DX2 ! ! A11 A(6,7,9) 95.5168 estimate D2E/DX2 ! ! A12 A(6,7,15) 92.6464 estimate D2E/DX2 ! ! A13 A(8,7,9) 113.178 estimate D2E/DX2 ! ! A14 A(8,7,15) 123.7283 estimate D2E/DX2 ! ! A15 A(9,7,15) 123.0938 estimate D2E/DX2 ! ! A16 A(2,10,11) 95.7234 estimate D2E/DX2 ! ! A17 A(2,10,13) 92.7677 estimate D2E/DX2 ! ! A18 A(11,10,12) 113.1786 estimate D2E/DX2 ! ! A19 A(11,10,13) 123.0936 estimate D2E/DX2 ! ! A20 A(12,10,13) 123.7278 estimate D2E/DX2 ! ! A21 A(10,13,14) 120.4103 estimate D2E/DX2 ! ! A22 A(10,13,15) 125.272 estimate D2E/DX2 ! ! A23 A(14,13,15) 114.3176 estimate D2E/DX2 ! ! A24 A(7,15,13) 125.2717 estimate D2E/DX2 ! ! A25 A(7,15,16) 120.4103 estimate D2E/DX2 ! ! A26 A(13,15,16) 114.3179 estimate D2E/DX2 ! ! D1 D(3,1,2,10) -103.9626 estimate D2E/DX2 ! ! D2 D(3,1,2,12) -98.2841 estimate D2E/DX2 ! ! D3 D(4,1,2,10) 75.9326 estimate D2E/DX2 ! ! D4 D(4,1,2,12) 81.611 estimate D2E/DX2 ! ! D5 D(2,1,4,5) -179.8843 estimate D2E/DX2 ! ! D6 D(2,1,4,6) -0.0046 estimate D2E/DX2 ! ! D7 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D8 D(3,1,4,6) 179.8796 estimate D2E/DX2 ! ! D9 D(1,2,10,11) 127.5206 estimate D2E/DX2 ! ! D10 D(1,2,10,13) -108.8217 estimate D2E/DX2 ! ! D11 D(1,4,6,7) -75.9452 estimate D2E/DX2 ! ! D12 D(1,4,6,8) -81.649 estimate D2E/DX2 ! ! D13 D(5,4,6,7) 103.9458 estimate D2E/DX2 ! ! D14 D(5,4,6,8) 98.242 estimate D2E/DX2 ! ! D15 D(4,6,7,9) -127.6441 estimate D2E/DX2 ! ! D16 D(4,6,7,15) 108.7415 estimate D2E/DX2 ! ! D17 D(6,7,15,13) -81.8871 estimate D2E/DX2 ! ! D18 D(6,7,15,16) 98.2558 estimate D2E/DX2 ! ! D19 D(8,7,15,13) -0.2431 estimate D2E/DX2 ! ! D20 D(8,7,15,16) 179.8998 estimate D2E/DX2 ! ! D21 D(9,7,15,13) 179.7757 estimate D2E/DX2 ! ! D22 D(9,7,15,16) -0.0814 estimate D2E/DX2 ! ! D23 D(2,10,13,14) -98.58 estimate D2E/DX2 ! ! D24 D(2,10,13,15) 81.5447 estimate D2E/DX2 ! ! D25 D(11,10,13,14) 0.0865 estimate D2E/DX2 ! ! D26 D(11,10,13,15) -179.7889 estimate D2E/DX2 ! ! D27 D(12,10,13,14) -179.8824 estimate D2E/DX2 ! ! D28 D(12,10,13,15) 0.2422 estimate D2E/DX2 ! ! D29 D(10,13,15,7) 0.3455 estimate D2E/DX2 ! ! D30 D(10,13,15,16) -179.7897 estimate D2E/DX2 ! ! D31 D(14,13,15,7) -179.5365 estimate D2E/DX2 ! ! D32 D(14,13,15,16) 0.3282 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 86 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.283771 -0.663418 -0.424658 2 1 0 -1.471069 -1.256551 -0.825226 3 1 0 -3.090937 -1.261970 -0.026033 4 6 0 -2.283506 0.663947 -0.423401 5 1 0 -3.090434 1.262065 -0.023643 6 1 0 -1.470530 1.257507 -0.822782 7 6 0 0.853897 1.505310 0.628599 8 1 0 0.218036 1.118040 1.412975 9 1 0 0.881185 2.584696 0.597478 10 6 0 0.852193 -1.505292 0.628299 11 1 0 0.881942 -2.584689 0.599967 12 1 0 0.210746 -1.117461 1.407851 13 6 0 1.540328 -0.734461 -0.217607 14 1 0 2.172768 -1.185450 -0.988713 15 6 0 1.538670 0.733872 -0.219482 16 1 0 2.165659 1.184313 -0.995344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082934 0.000000 3 H 1.081057 1.806298 0.000000 4 C 1.327366 2.123636 2.125795 0.000000 5 H 2.125795 3.099727 2.524036 1.081057 0.000000 6 H 2.123633 2.514059 3.099725 1.082935 1.806304 7 C 3.956980 3.891908 4.862931 3.414366 4.005288 8 H 3.579040 3.674412 4.322556 3.136270 3.609791 9 H 4.648866 4.723597 5.564473 3.840148 4.231891 10 C 3.413465 2.751755 4.004451 3.955285 4.860823 11 H 3.842249 3.054797 4.233820 4.649836 5.564726 12 H 3.128396 2.799014 3.602501 3.570461 4.313828 13 C 3.830359 3.116134 4.665145 4.076715 5.046553 14 H 4.522324 3.648196 5.351560 4.857800 5.884130 15 C 4.074993 3.658858 5.045203 3.828250 4.663255 16 H 4.851517 4.383212 5.878407 4.515857 5.345724 6 7 8 9 10 6 H 0.000000 7 C 2.751522 0.000000 8 H 2.805230 1.081454 0.000000 9 H 3.051087 1.080179 1.804406 0.000000 10 C 3.890210 3.010602 2.810648 4.090207 0.000000 11 H 4.724490 4.090195 3.848630 5.169386 1.080178 12 H 3.666454 2.810659 2.235519 3.848657 1.081466 13 C 3.660524 2.490748 2.799824 3.480752 1.335390 14 H 4.389669 3.405188 3.859423 4.289311 2.112095 15 C 3.113430 1.335392 2.134614 2.127266 2.490751 16 H 3.641017 2.112096 3.098004 2.479522 3.405200 11 12 13 14 15 11 H 0.000000 12 H 1.804422 0.000000 13 C 2.127262 2.134617 0.000000 14 H 2.479517 3.098011 1.094521 0.000000 15 C 3.480752 2.799827 1.468335 2.162775 0.000000 16 H 4.289327 3.859429 2.162778 2.369783 1.094520 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 -2.290059 -0.663693 -0.165598 2 1 0 -1.528840 -1.256722 -0.657135 3 1 0 -3.045861 -1.262350 0.323338 4 6 0 -2.289811 0.663672 -0.164343 5 1 0 -3.045389 1.261685 0.325724 6 1 0 -1.528324 1.257336 -0.654700 7 6 0 0.947790 1.505404 0.519265 8 1 0 0.406565 1.118046 1.371656 9 1 0 0.971182 2.584794 0.485237 10 6 0 0.946424 -1.505198 0.519080 11 1 0 0.972841 -2.584591 0.487480 12 1 0 0.399001 -1.117456 1.367344 13 6 0 1.532442 -0.734272 -0.400443 14 1 0 2.071899 -1.185173 -1.239282 15 6 0 1.530403 0.734061 -0.402074 16 1 0 2.063789 1.184590 -1.244984 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1260294 1.9642364 1.4820380 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -4.327585105049 -1.254198937946 -0.312934984166 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -2.889088410172 -2.374859693738 -1.241804633080 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -5.755842783747 -2.385495122099 0.611020073062 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 -4.327114881765 1.254157400352 -0.310563832301 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -5.754950390726 2.384239796378 0.615528668129 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 H6 Shell 6 S 6 bf 12 - 12 -2.888114423512 2.376021434186 -1.237203029457 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 13 - 16 1.791064164485 2.844801201763 0.981268380228 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 17 - 17 0.768295792493 2.112799805554 2.592054717806 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 18 - 18 1.835268467664 4.884552226401 0.916965819813 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 C10 Shell 10 SP 6 bf 19 - 22 1.788482565357 -2.844412416436 0.980919071129 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 H11 Shell 11 S 6 bf 23 - 23 1.838402947887 -4.884169514105 0.921203493430 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 24 - 24 0.754002657423 -2.111686375546 2.583906498248 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 C13 Shell 13 SP 6 bf 25 - 28 2.895895703880 -1.387572114067 -0.756727381591 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 H14 Shell 14 S 6 bf 29 - 29 3.915321049692 -2.239651776461 -2.341903028527 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 C15 Shell 15 SP 6 bf 30 - 33 2.892042431029 1.387174771776 -0.759809484621 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 H16 Shell 16 S 6 bf 34 - 34 3.899995825368 2.238549786771 -2.352679191479 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 132.9671716310 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) = 0.713764334325E-01 A.U. after 13 cycles NFock= 12 Conv=0.32D-08 -V/T= 1.0034 ********************************************************************** 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 -- -1.03532 -0.98182 -0.94047 -0.80943 -0.75226 Alpha occ. eigenvalues -- -0.67607 -0.62069 -0.58440 -0.55038 -0.52669 Alpha occ. eigenvalues -- -0.52076 -0.45567 -0.43938 -0.43829 -0.43670 Alpha occ. eigenvalues -- -0.38750 -0.35091 Alpha virt. eigenvalues -- 0.01104 0.04679 0.07396 0.16149 0.19006 Alpha virt. eigenvalues -- 0.20563 0.21364 0.21535 0.21586 0.21613 Alpha virt. eigenvalues -- 0.23047 0.23257 0.23402 0.23631 0.24367 Alpha virt. eigenvalues -- 0.24369 0.24551 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03532 -0.98182 -0.94047 -0.80943 -0.75226 1 1 C 1S 0.07334 0.59535 0.01425 -0.02050 -0.44375 2 1PX 0.00913 -0.00146 0.00506 0.01376 0.00113 3 1PY 0.01895 0.18298 -0.01091 -0.01317 0.32417 4 1PZ -0.00097 0.00107 -0.00102 -0.00039 -0.00079 5 2 H 1S 0.04037 0.22584 0.01954 0.00590 -0.30988 6 3 H 1S 0.02617 0.22913 0.00766 -0.01068 -0.31487 7 4 C 1S 0.07334 0.59534 -0.01449 -0.02067 0.44376 8 1PX 0.00912 -0.00153 -0.00504 0.01374 -0.00102 9 1PY -0.01896 -0.18299 -0.01084 0.01304 0.32415 10 1PZ -0.00102 0.00073 0.00103 -0.00037 0.00141 11 5 H 1S 0.02616 0.22913 -0.00775 -0.01079 0.31488 12 6 H 1S 0.04038 0.22582 -0.01964 0.00577 0.30988 13 7 C 1S 0.36986 -0.03677 -0.47501 0.36557 -0.00402 14 1PX 0.05538 -0.01886 -0.05599 -0.07482 -0.02511 15 1PY -0.11122 0.01432 0.01989 0.09097 0.00650 16 1PZ -0.09014 0.01438 0.08985 0.11732 0.01590 17 8 H 1S 0.15105 -0.00545 -0.16745 0.23257 0.01431 18 9 H 1S 0.12372 -0.01020 -0.21239 0.21837 0.00281 19 10 C 1S 0.36984 -0.03653 0.47503 0.36557 0.00418 20 1PX 0.05566 -0.01894 0.05639 -0.07508 0.02524 21 1PY 0.11118 -0.01428 0.01987 -0.09090 0.00636 22 1PZ -0.09000 0.01437 -0.08963 0.11718 -0.01588 23 11 H 1S 0.12371 -0.01013 0.21239 0.21836 -0.00262 24 12 H 1S 0.15106 -0.00521 0.16745 0.23256 -0.01440 25 13 C 1S 0.49950 -0.07294 0.32683 -0.29068 0.03012 26 1PX -0.05249 -0.00174 -0.05800 -0.13125 0.00626 27 1PY 0.05620 -0.01114 -0.22284 -0.22188 -0.01849 28 1PZ 0.08040 -0.00749 0.09074 0.20608 0.00080 29 14 H 1S 0.17747 -0.02868 0.14406 -0.20638 0.01939 30 15 C 1S 0.49952 -0.07301 -0.32677 -0.29070 -0.03023 31 1PX -0.05197 -0.00180 0.05784 -0.13109 -0.00627 32 1PY -0.05615 0.01107 -0.22290 0.22196 -0.01829 33 1PZ 0.08077 -0.00758 -0.09074 0.20609 -0.00066 34 16 H 1S 0.17748 -0.02868 -0.14403 -0.20640 -0.01943 6 7 8 9 10 O O O O O Eigenvalues -- -0.67607 -0.62069 -0.58440 -0.55038 -0.52669 1 1 C 1S 0.02871 -0.00441 0.00076 -0.00660 -0.00168 2 1PX -0.00701 0.03013 0.46695 -0.02591 0.00610 3 1PY -0.02042 -0.00079 0.00595 -0.05557 -0.61013 4 1PZ 0.00091 -0.00978 -0.30199 0.03642 -0.00514 5 2 H 1S 0.01240 0.01482 0.30130 -0.00133 0.24880 6 3 H 1S 0.02391 -0.01776 -0.30532 0.04276 0.24458 7 4 C 1S -0.02853 -0.00424 0.00075 -0.00645 -0.00168 8 1PX 0.00657 0.03004 0.46696 -0.02607 0.00632 9 1PY -0.02060 0.00092 -0.00556 0.05562 0.61013 10 1PZ -0.00085 -0.00974 -0.30199 0.03659 -0.00398 11 5 H 1S -0.02368 -0.01758 -0.30532 0.04299 0.24458 12 6 H 1S -0.01266 0.01483 0.30131 -0.00141 0.24881 13 7 C 1S 0.23731 -0.05449 -0.01194 0.01603 -0.01102 14 1PX -0.17434 -0.07504 -0.04043 -0.23663 -0.00465 15 1PY 0.13610 -0.36323 0.02560 0.11686 -0.00964 16 1PZ 0.27727 0.11567 0.00401 0.37592 -0.05071 17 8 H 1S 0.26026 0.14080 0.00843 0.27946 -0.02833 18 9 H 1S 0.19624 -0.26262 0.01205 0.08462 -0.01078 19 10 C 1S -0.23733 -0.05450 -0.01212 0.01605 -0.01069 20 1PX 0.17593 -0.07626 -0.04033 -0.23889 -0.00450 21 1PY 0.13599 0.36326 -0.02489 -0.11674 0.01469 22 1PZ -0.27629 0.11471 0.00370 0.37453 -0.05045 23 11 H 1S -0.19625 -0.26262 0.01139 0.08466 -0.01434 24 12 H 1S -0.26024 0.14079 0.00853 0.27944 -0.02675 25 13 C 1S 0.30568 0.01049 -0.00446 -0.01042 0.00008 26 1PX 0.07548 -0.16633 -0.00011 0.16608 -0.03869 27 1PY -0.16471 0.30642 0.00601 0.29711 -0.02597 28 1PZ -0.11736 0.25664 -0.05731 -0.25994 0.00355 29 14 H 1S 0.26381 -0.26117 0.02705 0.11399 -0.00837 30 15 C 1S -0.30567 0.01049 -0.00480 -0.01039 -0.00054 31 1PX -0.07375 -0.16481 -0.00027 0.16609 -0.03729 32 1PY -0.16471 -0.30631 -0.00625 -0.29722 0.02597 33 1PZ 0.11852 0.25776 -0.05743 -0.25983 0.00121 34 16 H 1S -0.26381 -0.26118 0.02697 0.11403 -0.00678 11 12 13 14 15 O O O O O Eigenvalues -- -0.52076 -0.45567 -0.43938 -0.43829 -0.43670 1 1 C 1S -0.00145 -0.00410 0.00352 -0.00238 0.01226 2 1PX 0.00376 0.03479 -0.01964 -0.42040 0.00835 3 1PY 0.00448 0.00268 -0.00467 0.00171 -0.03784 4 1PZ -0.00021 -0.01816 -0.03175 0.27351 -0.05720 5 2 H 1S -0.00032 0.02520 0.00191 -0.34864 0.02783 6 3 H 1S -0.00453 -0.02946 0.00357 0.34664 -0.00051 7 4 C 1S 0.00129 0.00420 0.00351 0.00223 0.01226 8 1PX -0.00449 -0.03430 -0.00858 0.42083 0.01045 9 1PY -0.00200 0.00316 0.00474 0.00178 0.03795 10 1PZ 0.00105 0.01805 -0.03885 -0.27215 -0.05844 11 5 H 1S 0.00240 0.02945 -0.00557 -0.34661 -0.00221 12 6 H 1S -0.00282 -0.02486 0.01103 0.34834 0.02951 13 7 C 1S -0.04188 0.03545 -0.00257 -0.00778 -0.00122 14 1PX 0.01781 0.21555 0.08513 -0.02701 0.36041 15 1PY 0.49525 0.11191 0.32670 0.00613 -0.01989 16 1PZ -0.02868 -0.32817 -0.08977 -0.05583 0.23994 17 8 H 1S -0.15302 -0.28760 -0.20874 -0.02574 0.01371 18 9 H 1S 0.33674 0.11978 0.27385 0.00329 -0.01670 19 10 C 1S 0.04201 -0.03545 -0.00228 0.00782 0.00024 20 1PX -0.02080 -0.21228 0.08755 0.02290 0.36225 21 1PY 0.49514 0.11196 -0.32640 0.01476 0.02212 22 1PZ 0.02702 0.33013 -0.08738 0.05759 0.23727 23 11 H 1S -0.33661 -0.11969 0.27375 -0.01038 -0.01633 24 12 H 1S 0.15330 0.28752 -0.20829 0.03129 0.01027 25 13 C 1S 0.04870 0.08272 0.05118 0.00651 -0.00425 26 1PX -0.15773 0.19333 -0.05480 0.03959 0.46794 27 1PY 0.01419 0.00508 0.42052 -0.00550 -0.02408 28 1PZ 0.24300 -0.29751 0.14231 -0.00349 0.29331 29 14 H 1S -0.16872 0.31500 -0.23516 0.02445 0.01133 30 15 C 1S -0.04868 -0.08271 0.05110 -0.00785 -0.00297 31 1PX 0.15398 -0.18367 -0.05396 -0.03979 0.47321 32 1PY 0.01377 0.00508 -0.42036 0.00512 0.02605 33 1PZ -0.24559 0.30369 0.14292 -0.00115 0.28450 34 16 H 1S 0.16874 -0.31507 -0.23526 -0.01830 0.01763 16 17 18 19 20 O O V V V Eigenvalues -- -0.38750 -0.35091 0.01104 0.04679 0.07396 1 1 C 1S 0.00087 -0.01343 0.00671 0.00031 0.00604 2 1PX 0.38514 -0.03711 0.01158 -0.38333 0.02360 3 1PY -0.00217 0.00926 -0.00704 0.00021 -0.00406 4 1PZ 0.58985 0.03099 -0.00021 -0.59318 0.02403 5 2 H 1S 0.00209 -0.02823 -0.00304 -0.00096 -0.00291 6 3 H 1S -0.00096 0.02568 0.00073 0.00059 -0.00279 7 4 C 1S 0.00085 0.01346 0.00671 -0.00033 -0.00600 8 1PX 0.38503 0.03726 0.01157 0.38332 -0.02355 9 1PY 0.00089 0.00937 0.00704 -0.00107 -0.00398 10 1PZ 0.58992 -0.03090 -0.00020 0.59320 -0.02406 11 5 H 1S -0.00089 -0.02569 0.00073 -0.00059 0.00278 12 6 H 1S 0.00202 0.02826 -0.00304 0.00098 0.00288 13 7 C 1S -0.00807 -0.00049 -0.00022 -0.00456 0.00101 14 1PX 0.03073 0.47576 0.46979 -0.00981 -0.35833 15 1PY 0.01775 -0.00096 -0.00070 0.00191 0.00013 16 1PZ -0.00531 0.30021 0.29728 -0.01297 -0.22771 17 8 H 1S -0.01782 -0.00076 -0.00037 0.00094 0.00048 18 9 H 1S 0.01228 0.00010 0.00087 0.00063 -0.00126 19 10 C 1S -0.00810 0.00086 -0.00058 0.00465 -0.00041 20 1PX 0.03124 -0.47373 0.46767 0.00970 0.35738 21 1PY -0.01786 -0.00237 0.00226 0.00204 0.00200 22 1PZ -0.00557 -0.30337 0.30057 0.01308 0.22925 23 11 H 1S 0.01243 -0.00029 0.00097 -0.00065 0.00109 24 12 H 1S -0.01817 0.00068 -0.00040 -0.00098 -0.00042 25 13 C 1S 0.00259 0.00002 0.00041 0.00016 0.00117 26 1PX 0.02868 -0.35685 -0.36777 -0.02500 -0.47528 27 1PY 0.01220 -0.00099 -0.00165 0.00070 -0.00083 28 1PZ 0.02843 -0.22831 -0.23540 -0.01626 -0.30438 29 14 H 1S -0.01049 -0.00075 0.00034 0.00103 -0.00133 30 15 C 1S 0.00267 -0.00011 0.00025 -0.00019 -0.00131 31 1PX 0.02900 0.35774 -0.36919 0.02510 0.47722 32 1PY -0.01209 0.00028 0.00014 0.00080 0.00091 33 1PZ 0.02789 0.22691 -0.23324 0.01610 0.30129 34 16 H 1S -0.01010 -0.00017 -0.00047 -0.00106 0.00021 21 22 23 24 25 V V V V V Eigenvalues -- 0.16149 0.19006 0.20563 0.21364 0.21535 1 1 C 1S -0.00069 0.00048 -0.01226 -0.00173 0.05295 2 1PX -0.00009 -0.00189 0.36215 -0.00037 0.00628 3 1PY 0.00064 0.00005 0.01175 -0.01908 0.57273 4 1PZ 0.00127 0.00348 -0.23385 -0.00291 -0.00461 5 2 H 1S 0.00133 0.00358 -0.38523 -0.01019 0.25453 6 3 H 1S 0.00048 -0.00295 0.40622 -0.00837 0.26436 7 4 C 1S 0.00070 0.00045 -0.01227 0.00163 -0.05296 8 1PX 0.00011 -0.00194 0.36216 0.00040 -0.00611 9 1PY 0.00064 -0.00010 -0.01143 -0.01915 0.57272 10 1PZ -0.00125 0.00343 -0.23385 0.00279 0.00571 11 5 H 1S -0.00049 -0.00293 0.40621 0.00853 -0.26439 12 6 H 1S -0.00133 0.00361 -0.38523 0.01016 -0.25449 13 7 C 1S 0.01078 -0.09655 0.00391 0.13934 -0.03088 14 1PX 0.00326 -0.17124 -0.01266 -0.02386 -0.06793 15 1PY 0.14221 0.02424 0.01082 -0.17605 0.03637 16 1PZ -0.00324 0.26919 0.00072 0.03842 0.09356 17 8 H 1S 0.09148 -0.23757 -0.00124 -0.23464 -0.06925 18 9 H 1S -0.22333 0.08132 -0.00870 0.06364 0.00022 19 10 C 1S -0.01078 -0.09656 0.00393 -0.13905 0.03066 20 1PX -0.00369 -0.17226 -0.01262 0.02484 0.06837 21 1PY 0.14217 -0.02414 -0.01076 -0.17525 0.03547 22 1PZ 0.00287 0.26841 0.00064 -0.03800 -0.09304 23 11 H 1S 0.22330 0.08130 -0.00867 -0.06309 -0.00086 24 12 H 1S -0.09146 -0.23747 -0.00122 0.23433 0.06956 25 13 C 1S 0.27562 -0.02252 0.00691 0.37220 -0.05948 26 1PX -0.01356 -0.21886 -0.00345 0.10852 0.04949 27 1PY 0.58447 -0.01510 -0.00371 -0.02115 0.03632 28 1PZ 0.02025 0.34072 0.00459 -0.16792 -0.07905 29 14 H 1S 0.05689 0.40058 0.00014 -0.45722 -0.02040 30 15 C 1S -0.27560 -0.02256 0.00703 -0.37270 0.06000 31 1PX 0.01194 -0.21594 -0.00347 -0.10754 -0.04944 32 1PY 0.58446 0.01531 0.00374 -0.02140 0.03668 33 1PZ -0.02154 0.34270 0.00460 0.16809 0.07942 34 16 H 1S -0.05691 0.40068 0.00007 0.45733 0.02018 26 27 28 29 30 V V V V V Eigenvalues -- 0.21586 0.21613 0.23047 0.23257 0.23402 1 1 C 1S -0.01783 -0.00382 0.02468 0.02380 -0.01408 2 1PX -0.00435 0.00824 0.00048 0.00570 -0.00108 3 1PY -0.15509 0.00367 -0.01870 0.01379 0.01067 4 1PZ 0.00026 -0.00412 0.00482 -0.00303 -0.00146 5 2 H 1S -0.06647 -0.00488 -0.01670 -0.01314 0.01181 6 3 H 1S -0.07052 0.01305 -0.02536 -0.00509 0.01351 7 4 C 1S 0.01778 -0.00392 0.02478 -0.02372 -0.01404 8 1PX 0.00418 0.00819 0.00050 -0.00567 -0.00110 9 1PY -0.15511 -0.00311 0.01865 0.01385 -0.01068 10 1PZ -0.00053 -0.00414 0.00475 0.00305 -0.00143 11 5 H 1S 0.07046 0.01280 -0.02538 0.00503 0.01347 12 6 H 1S 0.06658 -0.00510 -0.01683 0.01306 0.01182 13 7 C 1S -0.15742 0.10538 0.43918 -0.19593 0.10518 14 1PX -0.22254 0.04924 -0.07704 -0.03895 0.17285 15 1PY 0.14622 -0.44916 0.05227 -0.37592 0.14013 16 1PZ 0.35425 -0.07925 0.12169 0.06020 -0.27091 17 8 H 1S -0.22110 -0.17037 -0.37978 -0.04997 0.22309 18 9 H 1S 0.00967 0.34640 -0.33430 0.46263 -0.21506 19 10 C 1S 0.15704 0.10634 0.43859 0.19634 0.10620 20 1PX 0.22429 0.04939 -0.07777 0.03931 0.17506 21 1PY 0.14437 0.44995 -0.05148 -0.37559 -0.14180 22 1PZ -0.35271 -0.08150 0.12135 -0.05775 -0.26991 23 11 H 1S -0.01100 0.34635 -0.33327 -0.46250 -0.21712 24 12 H 1S 0.22171 -0.16976 -0.37971 0.04828 0.22326 25 13 C 1S -0.26197 -0.25953 -0.05494 0.04568 -0.29535 26 1PX 0.17361 0.08467 0.07148 -0.06931 -0.05664 27 1PY 0.14831 0.16044 0.06655 0.23836 0.23856 28 1PZ -0.27349 -0.13279 -0.11197 0.10624 0.08607 29 14 H 1S -0.01741 0.10742 -0.03593 0.14988 0.33786 30 15 C 1S 0.26307 -0.25774 -0.05481 -0.04442 -0.29544 31 1PX -0.17314 0.08349 0.07063 0.06850 -0.05522 32 1PY 0.14913 -0.15969 -0.06710 0.23926 -0.23745 33 1PZ 0.27428 -0.13227 -0.11243 -0.10767 0.08664 34 16 H 1S 0.01679 0.10660 -0.03580 -0.15148 0.33724 31 32 33 34 V V V V Eigenvalues -- 0.23631 0.24367 0.24369 0.24551 1 1 C 1S -0.53879 -0.09631 -0.36947 0.02351 2 1PX 0.06879 -0.40769 0.00117 0.04433 3 1PY -0.20253 -0.01574 0.29803 0.00370 4 1PZ -0.04473 0.26207 -0.00011 -0.03388 5 2 H 1S 0.21927 0.41060 0.36832 -0.05831 6 3 H 1S 0.33564 -0.28983 0.36302 0.02449 7 4 C 1S 0.53884 0.07438 -0.37454 -0.02181 8 1PX -0.06885 0.40704 -0.02318 -0.04435 9 1PY -0.20255 -0.03292 -0.29661 0.00504 10 1PZ 0.04435 -0.26168 0.01489 0.03379 11 5 H 1S -0.33568 0.31070 0.34517 -0.02615 12 6 H 1S -0.21933 -0.38820 0.39209 0.05651 13 7 C 1S 0.00449 0.04392 0.01773 0.35955 14 1PX -0.00922 -0.01910 -0.00051 -0.08936 15 1PY -0.01793 -0.01860 0.00346 -0.08854 16 1PZ 0.00082 0.01336 0.02284 0.14354 17 8 H 1S -0.01042 -0.05107 -0.03122 -0.41791 18 9 H 1S 0.01600 -0.00705 -0.01763 -0.14267 19 10 C 1S -0.00455 -0.04293 0.01858 -0.35984 20 1PX 0.00923 0.01918 -0.00136 0.09050 21 1PY -0.01785 -0.01875 -0.00272 -0.08864 22 1PZ -0.00070 -0.01191 0.02295 -0.14308 23 11 H 1S -0.01587 0.00612 -0.01727 0.14283 24 12 H 1S 0.01038 0.04925 -0.03233 0.41835 25 13 C 1S 0.00192 -0.00051 0.00813 -0.01974 26 1PX -0.00804 -0.02041 0.00775 -0.15858 27 1PY 0.00839 0.00388 -0.00614 0.00382 28 1PZ 0.01134 0.03166 -0.00879 0.24764 29 14 H 1S 0.01098 0.02614 -0.01611 0.21108 30 15 C 1S -0.00186 0.00099 0.00819 0.01967 31 1PX 0.00797 0.02068 0.00730 0.15740 32 1PY 0.00844 0.00423 0.00589 0.00366 33 1PZ -0.01141 -0.03225 -0.00818 -0.24821 34 16 H 1S -0.01103 -0.02705 -0.01563 -0.21091 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11725 2 1PX 0.00197 1.09627 3 1PY -0.06644 -0.00273 1.03318 4 1PZ -0.00154 -0.06351 0.00195 1.04191 5 2 H 1S 0.55330 0.58393 -0.42143 -0.37827 0.85181 6 3 H 1S 0.55438 -0.58323 -0.42549 0.37731 -0.00606 7 4 C 1S 0.32464 -0.00081 0.51250 0.00087 -0.00362 8 1PX -0.00099 0.37780 -0.00118 0.40274 -0.00881 9 1PY -0.51250 0.00004 -0.61030 -0.00192 0.01480 10 1PZ -0.00008 0.40277 -0.00080 0.73893 0.00653 11 5 H 1S -0.00363 0.00993 -0.01768 -0.00741 0.09098 12 6 H 1S -0.00362 -0.00880 -0.01481 0.00651 -0.02603 13 7 C 1S -0.00076 -0.00403 0.00055 -0.00488 0.00020 14 1PX -0.00182 -0.00036 0.00267 0.00494 -0.00080 15 1PY 0.00084 0.00152 -0.00009 0.00211 -0.00044 16 1PZ -0.00213 -0.00573 0.00180 -0.00438 -0.00080 17 8 H 1S 0.00057 0.00063 0.00127 0.00016 0.00142 18 9 H 1S 0.00058 0.00083 0.00027 0.00081 0.00036 19 10 C 1S -0.00766 -0.00544 0.00453 0.00334 0.00612 20 1PX 0.00575 -0.00512 -0.00159 -0.01070 -0.02147 21 1PY -0.00014 0.00147 0.00019 0.00007 0.00014 22 1PZ -0.00074 -0.00481 0.00097 -0.00432 -0.01394 23 11 H 1S -0.00093 -0.00011 0.00048 0.00130 0.00638 24 12 H 1S -0.00002 0.00529 0.00107 0.00871 0.00910 25 13 C 1S -0.00207 -0.00201 0.00154 0.00149 0.00290 26 1PX 0.01154 0.01213 -0.00979 -0.00737 -0.00720 27 1PY 0.00051 0.00096 -0.00029 -0.00031 -0.00100 28 1PZ 0.00676 0.00740 -0.00562 -0.00452 -0.00163 29 14 H 1S -0.00033 0.00046 0.00023 0.00029 0.00185 30 15 C 1S -0.00059 -0.00059 0.00045 0.00016 0.00087 31 1PX 0.00089 0.00546 -0.00274 0.00634 -0.00183 32 1PY 0.00033 0.00025 -0.00025 0.00007 -0.00105 33 1PZ 0.00040 0.00400 -0.00148 0.00457 -0.00039 34 16 H 1S 0.00014 -0.00020 -0.00001 -0.00085 0.00047 6 7 8 9 10 6 3 H 1S 0.85995 7 4 C 1S -0.00363 1.11725 8 1PX 0.00993 0.00199 1.09626 9 1PY 0.01769 0.06645 0.00282 1.03318 10 1PZ -0.00738 -0.00143 -0.06353 -0.00195 1.04187 11 5 H 1S -0.02597 0.55438 -0.58307 0.42499 0.37811 12 6 H 1S 0.09098 0.55330 0.58411 0.42192 -0.37744 13 7 C 1S -0.00063 -0.00763 -0.00541 -0.00453 0.00335 14 1PX 0.00034 0.00573 -0.00514 0.00161 -0.01073 15 1PY -0.00050 0.00009 -0.00152 0.00016 -0.00007 16 1PZ 0.00021 -0.00067 -0.00469 -0.00092 -0.00429 17 8 H 1S 0.00019 -0.00005 0.00517 -0.00108 0.00856 18 9 H 1S -0.00045 -0.00096 -0.00013 -0.00050 0.00132 19 10 C 1S 0.00076 -0.00077 -0.00407 -0.00053 -0.00495 20 1PX -0.00164 -0.00180 -0.00029 -0.00268 0.00502 21 1PY 0.00022 -0.00085 -0.00156 -0.00010 -0.00216 22 1PZ -0.00040 -0.00218 -0.00583 -0.00182 -0.00444 23 11 H 1S 0.00012 0.00059 0.00085 -0.00027 0.00083 24 12 H 1S 0.00228 0.00059 0.00068 -0.00129 0.00020 25 13 C 1S 0.00064 -0.00059 -0.00059 -0.00045 0.00017 26 1PX -0.00248 0.00090 0.00544 0.00272 0.00631 27 1PY -0.00021 -0.00033 -0.00023 -0.00024 -0.00005 28 1PZ -0.00113 0.00042 0.00405 0.00149 0.00461 29 14 H 1S -0.00022 0.00013 -0.00023 0.00000 -0.00086 30 15 C 1S -0.00006 -0.00208 -0.00202 -0.00155 0.00151 31 1PX 0.00184 0.01159 0.01216 0.00984 -0.00739 32 1PY -0.00027 -0.00049 -0.00093 -0.00026 0.00028 33 1PZ 0.00119 0.00670 0.00733 0.00558 -0.00447 34 16 H 1S -0.00013 -0.00033 0.00046 -0.00023 0.00030 11 12 13 14 15 11 5 H 1S 0.85995 12 6 H 1S -0.00606 0.85182 13 7 C 1S 0.00076 0.00616 1.12079 14 1PX -0.00165 -0.02156 -0.02810 1.03681 15 1PY -0.00022 -0.00018 0.03620 0.02776 1.10284 16 1PZ -0.00041 -0.01386 0.04430 -0.02722 -0.04544 17 8 H 1S 0.00225 0.00897 0.55286 -0.39992 -0.31689 18 9 H 1S 0.00013 0.00644 0.55677 0.03402 0.80872 19 10 C 1S -0.00063 0.00019 -0.01945 0.00453 0.01246 20 1PX 0.00033 -0.00080 0.00408 -0.18932 -0.00155 21 1PY 0.00050 0.00044 -0.01246 0.00122 0.00438 22 1PZ 0.00022 -0.00081 -0.00679 -0.10785 0.00336 23 11 H 1S -0.00045 0.00036 0.00669 -0.00296 -0.00203 24 12 H 1S 0.00019 0.00146 0.00206 0.00020 -0.01239 25 13 C 1S -0.00006 0.00086 -0.00330 0.00346 0.02076 26 1PX 0.00183 -0.00181 0.00585 0.00626 0.00126 27 1PY 0.00027 0.00105 -0.01265 -0.00664 0.03180 28 1PZ 0.00120 -0.00039 -0.00930 -0.00108 -0.00229 29 14 H 1S -0.00012 0.00047 0.03978 0.02090 -0.03292 30 15 C 1S 0.00064 0.00292 0.32463 0.21966 -0.30620 31 1PX -0.00249 -0.00727 -0.22693 0.58252 0.18625 32 1PY 0.00020 0.00100 0.27852 0.17949 -0.10980 33 1PZ -0.00111 -0.00163 0.35838 0.60545 -0.29567 34 16 H 1S -0.00021 0.00188 -0.00896 -0.01313 0.00388 16 17 18 19 20 16 1PZ 1.06400 17 8 H 1S 0.63170 0.84517 18 9 H 1S -0.05211 -0.00078 0.85258 19 10 C 1S -0.00651 0.00206 0.00669 1.12080 20 1PX -0.10549 0.00037 -0.00283 -0.02823 1.03741 21 1PY -0.00357 0.01239 0.00204 -0.03618 -0.02822 22 1PZ -0.08963 -0.00002 0.00416 0.04426 -0.02752 23 11 H 1S 0.00408 -0.00271 0.00712 0.55677 0.03645 24 12 H 1S -0.00012 0.03339 -0.00271 0.55286 -0.40457 25 13 C 1S -0.00566 -0.02034 0.05296 0.32463 0.22087 26 1PX -0.00187 0.00044 -0.00435 -0.22820 0.57625 27 1PY 0.01115 -0.02746 0.07934 -0.27836 -0.17807 28 1PZ 0.00756 -0.00051 0.00636 0.35770 0.60847 29 14 H 1S -0.03459 0.00670 -0.01331 -0.00895 -0.01337 30 15 C 1S -0.34765 0.00440 -0.01507 -0.00330 0.00370 31 1PX 0.60580 0.00842 0.00672 0.00580 0.00638 32 1PY -0.28288 -0.01016 0.00176 0.01264 0.00673 33 1PZ 0.00838 -0.01394 -0.00871 -0.00933 -0.00166 34 16 H 1S 0.02203 0.08889 -0.02247 0.03978 0.02204 21 22 23 24 25 21 1PY 1.10290 22 1PZ 0.04515 1.06335 23 11 H 1S -0.80873 -0.05019 0.85258 24 12 H 1S 0.31717 0.62857 -0.00078 0.84513 25 13 C 1S 0.30605 -0.34703 -0.01507 0.00440 1.10525 26 1PX -0.18481 0.60879 0.00675 0.00848 0.03345 27 1PY -0.10953 0.28367 -0.00176 0.01015 -0.01508 28 1PZ 0.29648 0.01438 -0.00869 -0.01391 -0.05285 29 14 H 1S -0.00386 0.02189 -0.02247 0.08889 0.56175 30 15 C 1S -0.02077 -0.00550 0.05296 -0.02034 0.26360 31 1PX -0.00149 -0.00139 -0.00413 0.00042 -0.01532 32 1PY 0.03180 -0.01111 -0.07933 0.02746 -0.47548 33 1PZ 0.00213 0.00745 0.00654 -0.00054 0.02510 34 16 H 1S 0.03291 -0.03388 -0.01331 0.00670 -0.02343 26 27 28 29 30 26 1PX 0.99958 27 1PY -0.01826 0.98070 28 1PZ -0.03122 0.02851 1.02903 29 14 H 1S 0.39766 -0.33165 -0.61845 0.86293 30 15 C 1S -0.01678 0.47549 0.02396 -0.02343 1.10525 31 1PX 0.20723 -0.01448 0.07920 0.00318 0.03312 32 1PY 0.01711 -0.67124 -0.02288 0.02480 0.01505 33 1PZ 0.07878 0.02489 0.13321 -0.00416 -0.05307 34 16 H 1S 0.00289 -0.02480 -0.00433 -0.01268 0.56175 31 32 33 34 31 1PX 0.99908 32 1PY 0.01813 0.98068 33 1PZ -0.03100 -0.02857 1.02953 34 16 H 1S 0.39325 0.33137 -0.62141 0.86293 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11725 2 1PX 0.00000 1.09627 3 1PY 0.00000 0.00000 1.03318 4 1PZ 0.00000 0.00000 0.00000 1.04191 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85181 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 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 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85995 7 4 C 1S 0.00000 1.11725 8 1PX 0.00000 0.00000 1.09626 9 1PY 0.00000 0.00000 0.00000 1.03318 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.04187 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 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 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85995 12 6 H 1S 0.00000 0.85182 13 7 C 1S 0.00000 0.00000 1.12079 14 1PX 0.00000 0.00000 0.00000 1.03681 15 1PY 0.00000 0.00000 0.00000 0.00000 1.10284 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.06400 17 8 H 1S 0.00000 0.84517 18 9 H 1S 0.00000 0.00000 0.85258 19 10 C 1S 0.00000 0.00000 0.00000 1.12080 20 1PX 0.00000 0.00000 0.00000 0.00000 1.03741 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PY 1.10290 22 1PZ 0.00000 1.06335 23 11 H 1S 0.00000 0.00000 0.85258 24 12 H 1S 0.00000 0.00000 0.00000 0.84513 25 13 C 1S 0.00000 0.00000 0.00000 0.00000 1.10525 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PX 0.99958 27 1PY 0.00000 0.98070 28 1PZ 0.00000 0.00000 1.02903 29 14 H 1S 0.00000 0.00000 0.00000 0.86293 30 15 C 1S 0.00000 0.00000 0.00000 0.00000 1.10525 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PX 0.99908 32 1PY 0.00000 0.98068 33 1PZ 0.00000 0.00000 1.02953 34 16 H 1S 0.00000 0.00000 0.00000 0.86293 Gross orbital populations: 1 1 1 C 1S 1.11725 2 1PX 1.09627 3 1PY 1.03318 4 1PZ 1.04191 5 2 H 1S 0.85181 6 3 H 1S 0.85995 7 4 C 1S 1.11725 8 1PX 1.09626 9 1PY 1.03318 10 1PZ 1.04187 11 5 H 1S 0.85995 12 6 H 1S 0.85182 13 7 C 1S 1.12079 14 1PX 1.03681 15 1PY 1.10284 16 1PZ 1.06400 17 8 H 1S 0.84517 18 9 H 1S 0.85258 19 10 C 1S 1.12080 20 1PX 1.03741 21 1PY 1.10290 22 1PZ 1.06335 23 11 H 1S 0.85258 24 12 H 1S 0.84513 25 13 C 1S 1.10525 26 1PX 0.99958 27 1PY 0.98070 28 1PZ 1.02903 29 14 H 1S 0.86293 30 15 C 1S 1.10525 31 1PX 0.99908 32 1PY 0.98068 33 1PZ 1.02953 34 16 H 1S 0.86293 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.288608 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.851811 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.859950 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.288552 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859955 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851817 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.324437 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845171 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852577 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.324455 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.852575 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845134 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 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 C 4.114552 0.000000 0.000000 0.000000 14 H 0.000000 0.862932 0.000000 0.000000 15 C 0.000000 0.000000 4.114541 0.000000 16 H 0.000000 0.000000 0.000000 0.862933 Mulliken charges: 1 1 C -0.288608 2 H 0.148189 3 H 0.140050 4 C -0.288552 5 H 0.140045 6 H 0.148183 7 C -0.324437 8 H 0.154829 9 H 0.147423 10 C -0.324455 11 H 0.147425 12 H 0.154866 13 C -0.114552 14 H 0.137068 15 C -0.114541 16 H 0.137067 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000369 4 C -0.000324 7 C -0.022185 10 C -0.022164 13 C 0.022516 15 C 0.022526 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0818 Y= 0.0001 Z= -0.0481 Tot= 0.0949 N-N= 1.329671716310D+02 E-N=-2.239824348729D+02 KE=-2.079569486124D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.035320 -1.031978 2 O -0.981817 -0.986467 3 O -0.940471 -0.934246 4 O -0.809426 -0.811147 5 O -0.752260 -0.773717 6 O -0.676066 -0.681788 7 O -0.620686 -0.599655 8 O -0.584405 -0.577317 9 O -0.550377 -0.498392 10 O -0.526688 -0.485386 11 O -0.520762 -0.505438 12 O -0.455670 -0.459177 13 O -0.439381 -0.442316 14 O -0.438292 -0.466737 15 O -0.436701 -0.417867 16 O -0.387496 -0.375511 17 O -0.350913 -0.350706 18 V 0.011037 -0.262945 19 V 0.046790 -0.239685 20 V 0.073962 -0.220878 21 V 0.161493 -0.180548 22 V 0.190059 -0.207062 23 V 0.205627 -0.232556 24 V 0.213644 -0.242722 25 V 0.215346 -0.156365 26 V 0.215857 -0.145937 27 V 0.216131 -0.181608 28 V 0.230466 -0.239183 29 V 0.232565 -0.194290 30 V 0.234019 -0.193594 31 V 0.236314 -0.217052 32 V 0.243669 -0.191228 33 V 0.243686 -0.218507 34 V 0.245512 -0.208692 Total kinetic energy from orbitals=-2.079569486124D+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 -0.000230787 -0.000001063 -0.000015814 2 1 -0.000004609 0.000000613 0.000032800 3 1 -0.000034559 0.000000804 -0.000035923 4 6 -0.000228259 0.000000771 -0.000011674 5 1 -0.000033926 -0.000000800 -0.000035393 6 1 -0.000004339 -0.000001012 0.000033513 7 6 0.000101565 0.000000096 -0.000007469 8 1 0.000006984 0.000000189 -0.000001964 9 1 0.000008099 0.000000054 -0.000001104 10 6 0.000095798 0.000000236 -0.000010254 11 1 0.000008786 -0.000000059 -0.000000429 12 1 0.000004266 -0.000000065 -0.000004227 13 6 0.000145390 0.000000029 0.000028161 14 1 0.000016371 0.000000077 0.000005853 15 6 0.000135806 0.000000066 0.000020775 16 1 0.000013414 0.000000063 0.000003152 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230787 RMS 0.000060220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000266545 RMS 0.000079244 Search for a local minimum. Step number 1 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00829 0.01246 0.01273 0.01356 0.01493 Eigenvalues --- 0.02104 0.02128 0.02177 0.02236 0.02541 Eigenvalues --- 0.03021 0.03193 0.05173 0.06087 0.06271 Eigenvalues --- 0.08300 0.10182 0.12088 0.13222 0.14856 Eigenvalues --- 0.15298 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16135 0.19406 0.20953 0.34195 0.34295 Eigenvalues --- 0.34295 0.34801 0.35140 0.35289 0.35775 Eigenvalues --- 0.35867 0.35867 0.35973 0.35973 0.56406 Eigenvalues --- 0.56967 0.59400 RFO step: Lambda=-9.31936575D-06 EMin= 8.28921433D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00388986 RMS(Int)= 0.00000254 Iteration 2 RMS(Cart)= 0.00000317 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04645 0.00020 0.00000 0.00054 0.00054 2.04699 R2 2.04290 0.00001 0.00000 0.00003 0.00003 2.04293 R3 2.50836 0.00003 0.00000 0.00004 0.00004 2.50840 R4 5.20006 0.00027 0.00000 0.01235 0.01236 5.21242 R5 5.28937 -0.00004 0.00000 0.00358 0.00358 5.29295 R6 2.04290 0.00001 0.00000 0.00003 0.00003 2.04293 R7 2.04645 0.00020 0.00000 0.00054 0.00054 2.04700 R8 5.19962 0.00026 0.00000 0.01230 0.01230 5.21192 R9 5.30112 -0.00004 0.00000 0.00382 0.00382 5.30493 R10 2.04365 0.00003 0.00000 0.00007 0.00007 2.04372 R11 2.04124 0.00000 0.00000 0.00000 0.00000 2.04124 R12 2.52353 0.00004 0.00000 0.00008 0.00008 2.52360 R13 2.04124 0.00000 0.00000 0.00000 0.00000 2.04124 R14 2.04367 0.00003 0.00000 0.00006 0.00006 2.04374 R15 2.52352 0.00005 0.00000 0.00008 0.00008 2.52360 R16 2.06834 0.00001 0.00000 0.00002 0.00002 2.06836 R17 2.77475 -0.00003 0.00000 -0.00007 -0.00007 2.77468 R18 2.06834 0.00001 0.00000 0.00002 0.00002 2.06836 A1 1.97520 0.00005 0.00000 0.00030 0.00030 1.97550 A2 2.15066 -0.00008 0.00000 -0.00048 -0.00048 2.15018 A3 2.15732 0.00003 0.00000 0.00018 0.00018 2.15751 A4 2.08028 0.00014 0.00000 0.00081 0.00081 2.08110 A5 1.69976 0.00013 0.00000 0.00127 0.00127 1.70103 A6 2.15732 0.00003 0.00000 0.00018 0.00018 2.15750 A7 2.15065 -0.00008 0.00000 -0.00047 -0.00047 2.15018 A8 1.97521 0.00005 0.00000 0.00029 0.00029 1.97550 A9 2.08176 0.00014 0.00000 0.00086 0.00086 2.08262 A10 1.70188 0.00014 0.00000 0.00133 0.00133 1.70320 A11 1.66708 -0.00001 0.00000 0.00001 0.00001 1.66710 A12 1.61698 0.00017 0.00000 0.00260 0.00260 1.61959 A13 1.97533 0.00000 0.00000 0.00007 0.00007 1.97540 A14 2.15947 0.00004 0.00000 -0.00007 -0.00006 2.15940 A15 2.14839 -0.00004 0.00000 -0.00001 -0.00001 2.14838 A16 1.67069 -0.00001 0.00000 0.00005 0.00005 1.67073 A17 1.61910 0.00017 0.00000 0.00264 0.00264 1.62174 A18 1.97534 0.00000 0.00000 0.00007 0.00007 1.97541 A19 2.14839 -0.00004 0.00000 -0.00001 -0.00001 2.14838 A20 2.15946 0.00004 0.00000 -0.00006 -0.00006 2.15940 A21 2.10156 0.00001 0.00000 0.00019 0.00019 2.10174 A22 2.18641 -0.00002 0.00000 -0.00034 -0.00034 2.18607 A23 1.99522 0.00001 0.00000 0.00015 0.00015 1.99537 A24 2.18640 -0.00002 0.00000 -0.00034 -0.00034 2.18606 A25 2.10156 0.00001 0.00000 0.00019 0.00019 2.10174 A26 1.99522 0.00001 0.00000 0.00016 0.00016 1.99538 D1 -1.81449 -0.00005 0.00000 -0.00259 -0.00259 -1.81708 D2 -1.71538 -0.00006 0.00000 -0.00289 -0.00289 -1.71827 D3 1.32527 -0.00007 0.00000 -0.00078 -0.00078 1.32450 D4 1.42438 -0.00007 0.00000 -0.00108 -0.00108 1.42330 D5 -3.13957 0.00002 0.00000 -0.00204 -0.00204 3.14157 D6 -0.00008 0.00000 0.00000 0.00015 0.00015 0.00007 D7 0.00000 0.00000 0.00000 -0.00004 -0.00004 -0.00004 D8 3.13949 -0.00002 0.00000 0.00215 0.00215 -3.14154 D9 2.22565 -0.00003 0.00000 -0.00063 -0.00063 2.22503 D10 -1.89930 -0.00005 0.00000 -0.00023 -0.00023 -1.89952 D11 -1.32549 0.00006 0.00000 0.00060 0.00060 -1.32490 D12 -1.42504 0.00007 0.00000 0.00084 0.00084 -1.42420 D13 1.81420 0.00005 0.00000 0.00258 0.00258 1.81678 D14 1.71465 0.00006 0.00000 0.00283 0.00283 1.71747 D15 -2.22781 0.00003 0.00000 0.00046 0.00046 -2.22735 D16 1.89790 0.00004 0.00000 0.00008 0.00008 1.89798 D17 -1.42920 0.00011 0.00000 0.00145 0.00145 -1.42775 D18 1.71489 0.00008 0.00000 0.00178 0.00178 1.71667 D19 -0.00424 0.00005 0.00000 -0.00140 -0.00140 -0.00564 D20 3.13984 0.00001 0.00000 -0.00107 -0.00107 3.13878 D21 3.13768 0.00001 0.00000 -0.00030 -0.00030 3.13738 D22 -0.00142 -0.00003 0.00000 0.00004 0.00004 -0.00139 D23 -1.72054 -0.00008 0.00000 -0.00186 -0.00186 -1.72241 D24 1.42322 -0.00012 0.00000 -0.00160 -0.00160 1.42162 D25 0.00151 0.00003 0.00000 -0.00005 -0.00005 0.00146 D26 -3.13791 -0.00001 0.00000 0.00021 0.00021 -3.13770 D27 -3.13954 -0.00001 0.00000 0.00113 0.00113 -3.13841 D28 0.00423 -0.00005 0.00000 0.00139 0.00139 0.00562 D29 0.00603 0.00000 0.00000 0.00019 0.00019 0.00622 D30 -3.13792 0.00004 0.00000 -0.00012 -0.00012 -3.13805 D31 -3.13350 -0.00003 0.00000 0.00044 0.00044 -3.13307 D32 0.00573 0.00000 0.00000 0.00012 0.00012 0.00585 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.011073 0.001800 NO RMS Displacement 0.003892 0.001200 NO Predicted change in Energy=-4.659680D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.289079 -0.663449 -0.424126 2 1 0 -1.476091 -1.256272 -0.825347 3 1 0 -3.096796 -1.262206 -0.026881 4 6 0 -2.288789 0.663938 -0.422711 5 1 0 -3.096263 1.262195 -0.024219 6 1 0 -1.475570 1.257265 -0.822725 7 6 0 0.856757 1.504965 0.628355 8 1 0 0.218969 1.117297 1.411016 9 1 0 0.884036 2.584363 0.597662 10 6 0 0.854981 -1.504903 0.628084 11 1 0 0.884726 -2.584314 0.600254 12 1 0 0.211452 -1.116638 1.405749 13 6 0 1.544565 -0.734444 -0.217048 14 1 0 2.178339 -1.185614 -0.986964 15 6 0 1.542866 0.733851 -0.219006 16 1 0 2.171075 1.184427 -0.993814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083220 0.000000 3 H 1.081074 1.806729 0.000000 4 C 1.327388 2.123629 2.125933 0.000000 5 H 2.125930 3.099909 2.524403 1.081074 0.000000 6 H 2.123634 2.513539 3.099916 1.083223 1.806732 7 C 3.963082 3.896134 4.870026 3.421480 4.013871 8 H 3.581775 3.675375 4.327110 3.139576 3.615475 9 H 4.654137 4.727117 5.570743 3.846558 4.240005 10 C 3.420571 2.758293 4.013032 3.961228 4.867716 11 H 3.848652 3.060963 4.241909 4.654975 5.570806 12 H 3.131529 2.800908 3.608064 3.572802 4.317943 13 C 3.839889 3.125171 4.675140 4.085630 5.055792 14 H 4.532909 3.658684 5.362339 4.867694 5.894070 15 C 4.083910 3.666380 5.054466 3.837702 4.673180 16 H 4.861292 4.391722 5.888246 4.526307 5.356399 6 7 8 9 10 6 H 0.000000 7 C 2.758032 0.000000 8 H 2.807250 1.081489 0.000000 9 H 3.057193 1.080180 1.804479 0.000000 10 C 3.894341 3.009869 2.809525 4.089483 0.000000 11 H 4.727959 4.089471 3.847401 5.168678 1.080179 12 H 3.667091 2.809548 2.233954 3.847439 1.081500 13 C 3.668101 2.490530 2.799419 3.480594 1.335433 14 H 4.398372 3.405150 3.859124 4.289404 2.112251 15 C 3.122402 1.335434 2.134645 2.127299 2.490536 16 H 3.651383 2.112252 3.098134 2.479735 3.405166 11 12 13 14 15 11 H 0.000000 12 H 1.804492 0.000000 13 C 2.127296 2.134650 0.000000 14 H 2.479730 3.098141 1.094529 0.000000 15 C 3.480597 2.799429 1.468297 2.162852 0.000000 16 H 4.289424 3.859135 2.162856 2.370062 1.094529 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 -2.295636 -0.663667 -0.165321 2 1 0 -1.534069 -1.256409 -0.657296 3 1 0 -3.052312 -1.262505 0.322077 4 6 0 -2.295310 0.663720 -0.163923 5 1 0 -3.051714 1.261896 0.324708 6 1 0 -1.533486 1.257128 -0.654702 7 6 0 0.950081 1.505039 0.518827 8 1 0 0.406467 1.117304 1.369570 9 1 0 0.973551 2.584441 0.485224 10 6 0 0.948568 -1.504829 0.518704 11 1 0 0.975021 -2.584237 0.487621 12 1 0 0.398605 -1.116632 1.365158 13 6 0 1.536422 -0.734297 -0.400040 14 1 0 2.077591 -1.185400 -1.237678 15 6 0 1.534371 0.733997 -0.401762 16 1 0 2.069365 1.184640 -1.243602 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1285100 1.9556592 1.4771237 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 132.9067317554 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: "H:\Computational Lab Y3\Exercise 1\Reactants_jmol_wiki_opt_cl8614.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 0.000028 0.000012 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) = 0.713679748415E-01 A.U. after 9 cycles NFock= 8 Conv=0.63D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000169525 -0.000021994 -0.000169825 2 1 -0.000091356 0.000048270 0.000155678 3 1 0.000018700 0.000011136 0.000008963 4 6 -0.000174903 0.000023031 -0.000179897 5 1 0.000019621 -0.000010818 0.000010976 6 1 -0.000088398 -0.000050355 0.000162922 7 6 0.000048848 -0.000004850 -0.000105893 8 1 0.000048247 0.000012962 0.000012027 9 1 0.000015358 -0.000004543 0.000008977 10 6 0.000041145 0.000005521 -0.000113046 11 1 0.000018117 0.000004559 0.000011254 12 1 0.000046433 -0.000012192 0.000011261 13 6 0.000123431 -0.000050872 0.000069112 14 1 0.000014609 0.000001185 0.000028392 15 6 0.000119600 0.000050082 0.000064631 16 1 0.000010074 -0.000001122 0.000024468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179897 RMS 0.000075533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000232911 RMS 0.000068714 Search for a local minimum. Step number 2 out of a maximum of 86 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 DE= -8.46D-06 DEPred=-4.66D-06 R= 1.82D+00 TightC=F SS= 1.41D+00 RLast= 2.03D-02 DXNew= 5.0454D-01 6.0864D-02 Trust test= 1.82D+00 RLast= 2.03D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00263 0.00828 0.01354 0.01478 0.01492 Eigenvalues --- 0.01764 0.02128 0.02178 0.02236 0.02557 Eigenvalues --- 0.03020 0.03474 0.05050 0.05526 0.06078 Eigenvalues --- 0.07676 0.10186 0.12086 0.13027 0.14859 Eigenvalues --- 0.15139 0.15999 0.16000 0.16000 0.16020 Eigenvalues --- 0.16136 0.19030 0.20961 0.34205 0.34295 Eigenvalues --- 0.34298 0.35144 0.35294 0.35413 0.35829 Eigenvalues --- 0.35867 0.35971 0.35973 0.37367 0.56412 Eigenvalues --- 0.57185 0.59614 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.75121716D-06. DidBck=F Rises=F RFO-DIIS coefs: 5.45297 -4.45297 Iteration 1 RMS(Cart)= 0.02866705 RMS(Int)= 0.00013149 Iteration 2 RMS(Cart)= 0.00018128 RMS(Int)= 0.00003043 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04699 0.00005 0.00241 -0.00021 0.00220 2.04919 R2 2.04293 -0.00002 0.00015 -0.00031 -0.00016 2.04277 R3 2.50840 0.00000 0.00019 -0.00014 0.00005 2.50845 R4 5.21242 0.00023 0.05502 0.03732 0.09235 5.30477 R5 5.29295 -0.00004 0.01594 0.01494 0.03086 5.32381 R6 2.04293 -0.00002 0.00015 -0.00031 -0.00016 2.04278 R7 2.04700 0.00005 0.00242 -0.00021 0.00221 2.04921 R8 5.21192 0.00023 0.05478 0.03733 0.09211 5.30404 R9 5.30493 -0.00003 0.01700 0.01578 0.03277 5.33770 R10 2.04372 0.00001 0.00029 -0.00005 0.00026 2.04397 R11 2.04124 0.00000 0.00000 -0.00007 -0.00006 2.04118 R12 2.52360 -0.00001 0.00035 -0.00018 0.00017 2.52378 R13 2.04124 0.00000 0.00000 -0.00007 -0.00006 2.04118 R14 2.04374 0.00001 0.00028 -0.00005 0.00025 2.04399 R15 2.52360 -0.00001 0.00036 -0.00019 0.00018 2.52378 R16 2.06836 -0.00001 0.00007 -0.00022 -0.00015 2.06821 R17 2.77468 0.00001 -0.00032 0.00046 0.00014 2.77482 R18 2.06836 -0.00001 0.00007 -0.00022 -0.00015 2.06821 A1 1.97550 0.00003 0.00132 -0.00008 0.00124 1.97674 A2 2.15018 -0.00005 -0.00213 0.00012 -0.00201 2.14817 A3 2.15751 0.00002 0.00081 -0.00004 0.00077 2.15828 A4 2.08110 0.00014 0.00362 0.00297 0.00655 2.08765 A5 1.70103 0.00014 0.00567 0.00485 0.01059 1.71162 A6 2.15750 0.00002 0.00079 -0.00004 0.00075 2.15825 A7 2.15018 -0.00005 -0.00208 0.00013 -0.00196 2.14823 A8 1.97550 0.00003 0.00130 -0.00009 0.00120 1.97670 A9 2.08262 0.00014 0.00382 0.00319 0.00697 2.08958 A10 1.70320 0.00014 0.00591 0.00509 0.01106 1.71427 A11 1.66710 0.00000 0.00006 0.00065 0.00068 1.66778 A12 1.61959 0.00017 0.01159 0.00976 0.02132 1.64090 A13 1.97540 -0.00001 0.00032 0.00006 0.00039 1.97579 A14 2.15940 0.00003 -0.00029 -0.00014 -0.00040 2.15900 A15 2.14838 -0.00002 -0.00004 0.00008 0.00000 2.14839 A16 1.67073 0.00001 0.00021 0.00088 0.00106 1.67180 A17 1.62174 0.00017 0.01175 0.01000 0.02170 1.64344 A18 1.97541 -0.00001 0.00031 0.00006 0.00037 1.97578 A19 2.14838 -0.00002 -0.00004 0.00009 0.00001 2.14839 A20 2.15940 0.00003 -0.00027 -0.00015 -0.00039 2.15901 A21 2.10174 0.00000 0.00083 -0.00018 0.00066 2.10240 A22 2.18607 -0.00001 -0.00152 0.00001 -0.00153 2.18454 A23 1.99537 0.00001 0.00069 0.00017 0.00087 1.99624 A24 2.18606 -0.00001 -0.00153 0.00002 -0.00155 2.18451 A25 2.10174 0.00000 0.00083 -0.00018 0.00067 2.10241 A26 1.99538 0.00001 0.00069 0.00016 0.00087 1.99626 D1 -1.81708 -0.00002 -0.01153 0.00421 -0.00727 -1.82434 D2 -1.71827 -0.00002 -0.01288 0.00440 -0.00853 -1.72680 D3 1.32450 -0.00007 -0.00346 -0.00347 -0.00687 1.31763 D4 1.42330 -0.00007 -0.00482 -0.00328 -0.00813 1.41517 D5 3.14157 0.00006 -0.00908 0.00870 -0.00039 3.14118 D6 0.00007 0.00000 0.00068 -0.00013 0.00054 0.00062 D7 -0.00004 0.00000 -0.00017 0.00023 0.00005 0.00001 D8 -3.14154 -0.00006 0.00958 -0.00860 0.00098 -3.14056 D9 2.22503 -0.00001 -0.00280 0.00103 -0.00182 2.22320 D10 -1.89952 -0.00001 -0.00102 0.00278 0.00187 -1.89766 D11 -1.32490 0.00007 0.00265 0.00349 0.00608 -1.31882 D12 -1.42420 0.00007 0.00375 0.00325 0.00703 -1.41717 D13 1.81678 0.00002 0.01149 -0.00451 0.00693 1.82371 D14 1.71747 0.00002 0.01259 -0.00475 0.00787 1.72535 D15 -2.22735 0.00001 0.00204 -0.00125 0.00083 -2.22652 D16 1.89798 0.00001 0.00036 -0.00286 -0.00260 1.89538 D17 -1.42775 0.00012 0.00646 0.00618 0.01263 -1.41511 D18 1.71667 0.00008 0.00794 0.00631 0.01425 1.73092 D19 -0.00564 0.00008 -0.00623 0.00135 -0.00487 -0.01051 D20 3.13878 0.00004 -0.00475 0.00149 -0.00325 3.13552 D21 3.13738 0.00001 -0.00132 -0.00112 -0.00245 3.13493 D22 -0.00139 -0.00003 0.00016 -0.00098 -0.00083 -0.00222 D23 -1.72241 -0.00008 -0.00830 -0.00683 -0.01512 -1.73753 D24 1.42162 -0.00012 -0.00714 -0.00656 -0.01369 1.40793 D25 0.00146 0.00004 -0.00022 0.00092 0.00071 0.00217 D26 -3.13770 -0.00001 0.00094 0.00119 0.00214 -3.13556 D27 -3.13841 -0.00004 0.00503 -0.00168 0.00335 -3.13506 D28 0.00562 -0.00008 0.00619 -0.00140 0.00478 0.01039 D29 0.00622 0.00000 0.00085 0.00046 0.00131 0.00753 D30 -3.13805 0.00004 -0.00055 0.00033 -0.00022 -3.13827 D31 -3.13307 -0.00004 0.00194 0.00072 0.00266 -3.13041 D32 0.00585 0.00000 0.00054 0.00059 0.00113 0.00698 Item Value Threshold Converged? Maximum Force 0.000233 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.082032 0.001800 NO RMS Displacement 0.028799 0.001200 NO Predicted change in Energy=-3.025391D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.329335 -0.663574 -0.424162 2 1 0 -1.515299 -1.255052 -0.828376 3 1 0 -3.135992 -1.263129 -0.026196 4 6 0 -2.328903 0.663838 -0.421954 5 1 0 -3.135179 1.262571 -0.021982 6 1 0 -1.514754 1.256186 -0.824689 7 6 0 0.875987 1.503494 0.624858 8 1 0 0.225089 1.113961 1.395903 9 1 0 0.904085 2.582911 0.596879 10 6 0 0.873715 -1.503199 0.624617 11 1 0 0.904482 -2.582628 0.600092 12 1 0 0.216061 -1.112870 1.389510 13 6 0 1.576094 -0.734489 -0.211672 14 1 0 2.221748 -1.186609 -0.970977 15 6 0 1.574129 0.733877 -0.214136 16 1 0 2.213249 1.185172 -0.979435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084384 0.000000 3 H 1.080990 1.808371 0.000000 4 C 1.327414 2.123504 2.126316 0.000000 5 H 2.126304 3.100437 2.525704 1.080990 0.000000 6 H 2.123545 2.511241 3.100476 1.084394 1.808357 7 C 4.008830 3.929340 4.916711 3.474501 4.070122 8 H 3.605184 3.686271 4.355432 3.167032 3.650190 9 H 4.694379 4.755495 5.612706 3.895263 4.294408 10 C 3.473390 2.807162 4.069269 4.006011 4.913126 11 H 3.897362 3.107784 4.296364 4.694560 5.611719 12 H 3.157581 2.817241 3.641849 3.593736 4.343483 13 C 3.911848 3.195000 4.745274 4.153136 5.120579 14 H 4.613559 3.740393 5.440942 4.943076 5.966217 15 C 4.151387 3.725278 5.119434 3.909189 4.742787 16 H 4.935713 4.458653 5.959633 4.605835 5.434003 6 7 8 9 10 6 H 0.000000 7 C 2.806776 0.000000 8 H 2.824591 1.081625 0.000000 9 H 3.103520 1.080146 1.804796 0.000000 10 C 3.926764 3.006694 2.804483 4.086317 0.000000 11 H 4.755964 4.086296 3.841830 5.165540 1.080145 12 H 3.675708 2.804559 2.226858 3.841932 1.081632 13 C 3.727187 2.489679 2.797549 3.480014 1.335526 14 H 4.466553 3.405057 3.857640 4.289952 2.112662 15 C 3.191674 1.335524 2.134619 2.127354 2.489697 16 H 3.731889 2.112666 3.098399 2.480393 3.405095 11 12 13 14 15 11 H 0.000000 12 H 1.804797 0.000000 13 C 2.127355 2.134631 0.000000 14 H 2.480386 3.098405 1.094451 0.000000 15 C 3.480028 2.797589 1.468369 2.163442 0.000000 16 H 4.289999 3.857675 2.163452 2.371811 1.094452 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 -2.337710 -0.663468 -0.164700 2 1 0 -1.574721 -1.255002 -0.658487 3 1 0 -3.094134 -1.262967 0.322088 4 6 0 -2.336964 0.663944 -0.162603 5 1 0 -3.092722 1.262733 0.326091 6 1 0 -1.573637 1.256236 -0.654977 7 6 0 0.965905 1.503460 0.514465 8 1 0 0.406504 1.113986 1.354282 9 1 0 0.990708 2.582875 0.483444 10 6 0 0.963472 -1.503232 0.514591 11 1 0 0.991209 -2.582663 0.486779 12 1 0 0.396699 -1.112845 1.349034 13 6 0 1.566653 -0.734586 -0.395895 14 1 0 2.122133 -1.186763 -1.223422 15 6 0 1.564495 0.733780 -0.398173 16 1 0 2.112849 1.185018 -1.230949 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1448342 1.8936143 1.4406503 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 132.4600702149 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: "H:\Computational Lab Y3\Exercise 1\Reactants_jmol_wiki_opt_cl8614.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000032 0.000232 0.000071 Ang= 0.03 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) = 0.713299778483E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000402764 -0.000169076 -0.000384022 2 1 -0.000543264 0.000232044 0.000450443 3 1 0.000064883 -0.000000877 -0.000000061 4 6 0.000374053 0.000176515 -0.000429850 5 1 0.000063294 0.000001722 -0.000000728 6 1 -0.000529420 -0.000241315 0.000481279 7 6 -0.000140851 -0.000014539 -0.000370217 8 1 0.000163294 0.000079955 0.000043740 9 1 -0.000001943 -0.000004276 0.000016804 10 6 -0.000153814 0.000015352 -0.000389337 11 1 0.000008108 0.000004460 0.000023941 12 1 0.000160451 -0.000076500 0.000045647 13 6 0.000037989 -0.000065268 0.000196847 14 1 0.000027262 0.000016571 0.000061200 15 6 0.000046744 0.000061789 0.000198440 16 1 0.000020449 -0.000016557 0.000055875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000543264 RMS 0.000220084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000598001 RMS 0.000119330 Search for a local minimum. Step number 3 out of a maximum of 86 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= -3.80D-05 DEPred=-3.03D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 5.0454D-01 4.4134D-01 Trust test= 1.26D+00 RLast= 1.47D-01 DXMaxT set to 4.41D-01 ITU= 1 1 0 Eigenvalues --- 0.00173 0.00818 0.01343 0.01479 0.01486 Eigenvalues --- 0.01767 0.02127 0.02177 0.02236 0.02559 Eigenvalues --- 0.03016 0.03488 0.05097 0.05420 0.05998 Eigenvalues --- 0.07804 0.10222 0.12086 0.13168 0.14889 Eigenvalues --- 0.15133 0.16000 0.16000 0.16006 0.16026 Eigenvalues --- 0.16143 0.18973 0.21025 0.34270 0.34295 Eigenvalues --- 0.34302 0.35225 0.35330 0.35449 0.35867 Eigenvalues --- 0.35883 0.35973 0.35973 0.39993 0.56463 Eigenvalues --- 0.57385 0.59699 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.72228726D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50809 -1.02967 0.52158 Iteration 1 RMS(Cart)= 0.01746260 RMS(Int)= 0.00005404 Iteration 2 RMS(Cart)= 0.00006695 RMS(Int)= 0.00002298 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04919 -0.00059 0.00084 -0.00169 -0.00085 2.04834 R2 2.04277 -0.00005 -0.00010 -0.00009 -0.00019 2.04259 R3 2.50845 -0.00002 0.00000 -0.00003 -0.00002 2.50843 R4 5.30477 0.00006 0.04048 0.01301 0.05348 5.35825 R5 5.32381 -0.00002 0.01381 0.00550 0.01932 5.34313 R6 2.04278 -0.00005 -0.00010 -0.00009 -0.00018 2.04259 R7 2.04921 -0.00060 0.00084 -0.00169 -0.00085 2.04836 R8 5.30404 0.00006 0.04039 0.01299 0.05338 5.35742 R9 5.33770 -0.00002 0.01466 0.00617 0.02082 5.35853 R10 2.04397 -0.00007 0.00010 -0.00019 -0.00009 2.04388 R11 2.04118 0.00000 -0.00003 -0.00001 -0.00004 2.04114 R12 2.52378 -0.00011 0.00005 -0.00010 -0.00006 2.52372 R13 2.04118 0.00000 -0.00003 -0.00001 -0.00004 2.04114 R14 2.04399 -0.00007 0.00009 -0.00019 -0.00009 2.04390 R15 2.52378 -0.00012 0.00005 -0.00011 -0.00006 2.52372 R16 2.06821 -0.00003 -0.00008 -0.00008 -0.00016 2.06805 R17 2.77482 0.00006 0.00011 0.00019 0.00029 2.77510 R18 2.06821 -0.00003 -0.00008 -0.00008 -0.00017 2.06805 A1 1.97674 -0.00006 0.00048 -0.00073 -0.00024 1.97649 A2 2.14817 0.00006 -0.00077 0.00101 0.00022 2.14839 A3 2.15828 0.00000 0.00030 -0.00028 0.00002 2.15829 A4 2.08765 0.00009 0.00290 0.00140 0.00427 2.09192 A5 1.71162 0.00012 0.00472 0.00236 0.00711 1.71873 A6 2.15825 0.00001 0.00029 -0.00027 0.00003 2.15828 A7 2.14823 0.00005 -0.00075 0.00099 0.00022 2.14845 A8 1.97670 -0.00006 0.00046 -0.00072 -0.00025 1.97645 A9 2.08958 0.00010 0.00309 0.00156 0.00462 2.09421 A10 1.71427 0.00013 0.00493 0.00253 0.00748 1.72174 A11 1.66778 0.00004 0.00034 0.00009 0.00043 1.66821 A12 1.64090 0.00009 0.00947 0.00498 0.01440 1.65531 A13 1.97579 -0.00006 0.00016 -0.00027 -0.00011 1.97568 A14 2.15900 0.00001 -0.00017 0.00034 0.00020 2.15920 A15 2.14839 0.00005 0.00001 -0.00006 -0.00008 2.14830 A16 1.67180 0.00004 0.00051 0.00027 0.00078 1.67258 A17 1.64344 0.00009 0.00965 0.00517 0.01477 1.65822 A18 1.97578 -0.00006 0.00015 -0.00027 -0.00011 1.97567 A19 2.14839 0.00005 0.00001 -0.00005 -0.00008 2.14831 A20 2.15901 0.00001 -0.00016 0.00033 0.00019 2.15920 A21 2.10240 -0.00002 0.00024 -0.00055 -0.00029 2.10210 A22 2.18454 0.00005 -0.00060 0.00126 0.00063 2.18517 A23 1.99624 -0.00003 0.00036 -0.00071 -0.00034 1.99591 A24 2.18451 0.00006 -0.00061 0.00127 0.00063 2.18515 A25 2.10241 -0.00003 0.00024 -0.00055 -0.00030 2.10211 A26 1.99626 -0.00003 0.00036 -0.00071 -0.00034 1.99592 D1 -1.82434 -0.00001 -0.00234 -0.00425 -0.00656 -1.83090 D2 -1.72680 0.00003 -0.00282 -0.00317 -0.00603 -1.73283 D3 1.31763 -0.00003 -0.00308 -0.00166 -0.00471 1.31292 D4 1.41517 0.00001 -0.00357 -0.00058 -0.00418 1.41099 D5 3.14118 0.00002 0.00086 -0.00281 -0.00195 3.13924 D6 0.00062 -0.00001 0.00020 -0.00032 -0.00013 0.00049 D7 0.00001 0.00000 0.00005 0.00005 0.00009 0.00010 D8 -3.14056 -0.00003 -0.00062 0.00254 0.00191 -3.13864 D9 2.22320 0.00007 -0.00060 0.00287 0.00223 2.22543 D10 -1.89766 0.00014 0.00107 0.00374 0.00489 -1.89277 D11 -1.31882 0.00004 0.00278 0.00190 0.00465 -1.31417 D12 -1.41717 -0.00001 0.00313 0.00085 0.00402 -1.41316 D13 1.82371 0.00001 0.00218 0.00415 0.00629 1.83000 D14 1.72535 -0.00004 0.00253 0.00311 0.00567 1.73101 D15 -2.22652 -0.00007 0.00018 -0.00281 -0.00260 -2.22912 D16 1.89538 -0.00014 -0.00136 -0.00358 -0.00503 1.89035 D17 -1.41511 0.00015 0.00566 0.00396 0.00964 -1.40547 D18 1.73092 0.00008 0.00631 0.00294 0.00926 1.74018 D19 -0.01051 0.00018 -0.00174 0.00374 0.00200 -0.00851 D20 3.13552 0.00011 -0.00110 0.00272 0.00162 3.13715 D21 3.13493 0.00004 -0.00109 0.00052 -0.00057 3.13436 D22 -0.00222 -0.00003 -0.00044 -0.00051 -0.00095 -0.00317 D23 -1.73753 -0.00009 -0.00671 -0.00328 -0.01001 -1.74754 D24 1.40793 -0.00015 -0.00612 -0.00420 -0.01035 1.39758 D25 0.00217 0.00004 0.00038 0.00053 0.00091 0.00308 D26 -3.13556 -0.00003 0.00098 -0.00040 0.00057 -3.13499 D27 -3.13506 -0.00011 0.00111 -0.00279 -0.00168 -3.13674 D28 0.01039 -0.00018 0.00170 -0.00372 -0.00202 0.00838 D29 0.00753 0.00000 0.00057 0.00025 0.00081 0.00834 D30 -3.13827 0.00007 -0.00005 0.00122 0.00118 -3.13710 D31 -3.13041 -0.00006 0.00112 -0.00063 0.00049 -3.12992 D32 0.00698 0.00001 0.00051 0.00034 0.00085 0.00783 Item Value Threshold Converged? Maximum Force 0.000598 0.000450 NO RMS Force 0.000119 0.000300 YES Maximum Displacement 0.050919 0.001800 NO RMS Displacement 0.017510 0.001200 NO Predicted change in Energy=-9.118563D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.352798 -0.663605 -0.423508 2 1 0 -1.539851 -1.255017 -0.828808 3 1 0 -3.159612 -1.263142 -0.026106 4 6 0 -2.352305 0.663796 -0.421103 5 1 0 -3.158644 1.262477 -0.021442 6 1 0 -1.539141 1.256124 -0.824644 7 6 0 0.886666 1.504275 0.621466 8 1 0 0.229370 1.115615 1.387438 9 1 0 0.915786 2.583641 0.593347 10 6 0 0.884136 -1.503916 0.621087 11 1 0 0.916199 -2.583292 0.596818 12 1 0 0.219423 -1.114393 1.380202 13 6 0 1.595038 -0.734564 -0.207321 14 1 0 2.248693 -1.186339 -0.959829 15 6 0 1.592899 0.733952 -0.210029 16 1 0 2.239316 1.184847 -0.969286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083936 0.000000 3 H 1.080890 1.807767 0.000000 4 C 1.327404 2.123240 2.126231 0.000000 5 H 2.126226 3.100016 2.525624 1.080893 0.000000 6 H 2.123277 2.511144 3.100047 1.083944 1.807751 7 C 4.035567 3.950313 4.944726 3.504895 4.103210 8 H 3.621152 3.696185 4.375134 3.184338 3.672213 9 H 4.718288 4.773675 5.638292 3.923689 4.327172 10 C 3.503575 2.835464 4.102283 4.032330 4.940632 11 H 3.925889 3.135109 4.329326 4.718354 5.637067 12 H 3.173783 2.827462 3.663018 3.608385 4.361817 13 C 3.954387 3.238000 4.787372 4.193165 5.159478 14 H 4.662039 3.791432 5.488853 4.988228 6.009706 15 C 4.191332 3.762049 5.158350 3.951469 4.784565 16 H 4.980177 4.500531 6.002555 4.653492 5.481096 6 7 8 9 10 6 H 0.000000 7 C 2.835023 0.000000 8 H 2.835610 1.081577 0.000000 9 H 3.130442 1.080125 1.804674 0.000000 10 C 3.947180 3.008192 2.806770 4.087774 0.000000 11 H 4.773925 4.087749 3.844312 5.166935 1.080125 12 H 3.684188 2.806834 2.230042 3.844414 1.081586 13 C 3.763908 2.490197 2.798476 3.480365 1.335494 14 H 4.509056 3.405146 3.858280 4.289726 2.112384 15 C 3.234206 1.335494 2.134661 2.127262 2.490211 16 H 3.781896 2.112389 3.098197 2.479956 3.405179 11 12 13 14 15 11 H 0.000000 12 H 1.804675 0.000000 13 C 2.127265 2.134670 0.000000 14 H 2.479953 3.098203 1.094365 0.000000 15 C 3.480379 2.798509 1.468521 2.163281 0.000000 16 H 4.289778 3.858312 2.163290 2.371223 1.094364 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 -2.362134 -0.663390 -0.164051 2 1 0 -1.599857 -1.254907 -0.657971 3 1 0 -3.119320 -1.262822 0.321411 4 6 0 -2.361246 0.664012 -0.161802 5 1 0 -3.117589 1.262797 0.325773 6 1 0 -1.598440 1.256233 -0.654077 7 6 0 0.974336 1.504211 0.510690 8 1 0 0.407102 1.115660 1.345604 9 1 0 1.000222 2.583572 0.479411 10 6 0 0.971487 -1.503980 0.510793 11 1 0 1.000520 -2.583361 0.483149 12 1 0 0.396188 -1.114348 1.339675 13 6 0 1.585021 -0.734747 -0.392202 14 1 0 2.150067 -1.186630 -1.213274 15 6 0 1.582734 0.733770 -0.394748 16 1 0 2.139918 1.184557 -1.221773 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1517513 1.8588910 1.4191022 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 132.1946931141 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: "H:\Computational Lab Y3\Exercise 1\Reactants_jmol_wiki_opt_cl8614.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000012 0.000191 0.000024 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.713162771982E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000291790 -0.000098837 -0.000432498 2 1 -0.000329425 0.000123207 0.000438865 3 1 0.000028234 -0.000029169 0.000082879 4 6 0.000270723 0.000106947 -0.000461664 5 1 0.000025590 0.000028384 0.000078331 6 1 -0.000316606 -0.000131670 0.000464420 7 6 -0.000055510 -0.000085027 -0.000245182 8 1 0.000093549 0.000060550 -0.000004708 9 1 -0.000043236 0.000010928 -0.000021366 10 6 -0.000070120 0.000085037 -0.000260608 11 1 -0.000033306 -0.000010804 -0.000015142 12 1 0.000088512 -0.000057509 -0.000005311 13 6 -0.000026358 0.000047707 0.000186883 14 1 0.000053754 -0.000002848 0.000007198 15 6 -0.000026456 -0.000049931 0.000184917 16 1 0.000048864 0.000003034 0.000002987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000464420 RMS 0.000177021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000436138 RMS 0.000089178 Search for a local minimum. Step number 4 out of a maximum of 86 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= -1.37D-05 DEPred=-9.12D-06 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 8.83D-02 DXNew= 7.4224D-01 2.6485D-01 Trust test= 1.50D+00 RLast= 8.83D-02 DXMaxT set to 4.41D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00119 0.00813 0.01338 0.01482 0.01500 Eigenvalues --- 0.01760 0.02127 0.02177 0.02236 0.02558 Eigenvalues --- 0.03013 0.03606 0.04469 0.05343 0.05946 Eigenvalues --- 0.07969 0.10249 0.12098 0.13160 0.14912 Eigenvalues --- 0.15115 0.16000 0.16000 0.16001 0.16024 Eigenvalues --- 0.16146 0.18917 0.21063 0.34295 0.34303 Eigenvalues --- 0.34345 0.35265 0.35347 0.35523 0.35867 Eigenvalues --- 0.35961 0.35973 0.36028 0.38065 0.56497 Eigenvalues --- 0.57333 0.59658 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.63473386D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.90477 -0.65905 -2.09664 1.85092 Iteration 1 RMS(Cart)= 0.01716497 RMS(Int)= 0.00005705 Iteration 2 RMS(Cart)= 0.00006570 RMS(Int)= 0.00002709 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002709 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04834 -0.00043 -0.00123 -0.00043 -0.00165 2.04669 R2 2.04259 0.00003 -0.00027 0.00038 0.00010 2.04269 R3 2.50843 0.00001 -0.00008 0.00017 0.00009 2.50852 R4 5.35825 0.00001 0.04822 0.00163 0.04984 5.40809 R5 5.34313 -0.00005 0.01843 -0.00389 0.01456 5.35769 R6 2.04259 0.00003 -0.00027 0.00037 0.00010 2.04270 R7 2.04836 -0.00044 -0.00123 -0.00043 -0.00166 2.04670 R8 5.35742 0.00001 0.04816 0.00151 0.04966 5.40708 R9 5.35853 -0.00005 0.01983 -0.00328 0.01656 5.37509 R10 2.04388 -0.00006 -0.00014 -0.00008 -0.00022 2.04366 R11 2.04114 0.00001 -0.00005 0.00009 0.00004 2.04118 R12 2.52372 -0.00012 -0.00016 -0.00007 -0.00023 2.52349 R13 2.04114 0.00001 -0.00005 0.00009 0.00003 2.04117 R14 2.04390 -0.00006 -0.00014 -0.00008 -0.00022 2.04369 R15 2.52372 -0.00012 -0.00016 -0.00007 -0.00023 2.52348 R16 2.06805 0.00003 -0.00021 0.00031 0.00010 2.06815 R17 2.77510 -0.00007 0.00042 -0.00072 -0.00031 2.77479 R18 2.06805 0.00003 -0.00021 0.00031 0.00010 2.06815 A1 1.97649 -0.00004 -0.00047 -0.00040 -0.00085 1.97565 A2 2.14839 0.00005 0.00059 0.00081 0.00137 2.14976 A3 2.15829 -0.00001 -0.00013 -0.00040 -0.00052 2.15778 A4 2.09192 0.00006 0.00397 0.00073 0.00466 2.09658 A5 1.71873 0.00007 0.00668 0.00080 0.00746 1.72619 A6 2.15828 -0.00001 -0.00012 -0.00041 -0.00051 2.15777 A7 2.14845 0.00005 0.00058 0.00080 0.00135 2.14980 A8 1.97645 -0.00004 -0.00047 -0.00039 -0.00084 1.97562 A9 2.09421 0.00007 0.00431 0.00084 0.00511 2.09932 A10 1.72174 0.00008 0.00703 0.00093 0.00794 1.72968 A11 1.66821 -0.00002 0.00053 -0.00105 -0.00049 1.66772 A12 1.65531 0.00008 0.01345 0.00202 0.01541 1.67072 A13 1.97568 -0.00005 -0.00014 -0.00006 -0.00020 1.97548 A14 2.15920 0.00001 0.00020 0.00016 0.00039 2.15958 A15 2.14830 0.00003 -0.00006 -0.00010 -0.00018 2.14812 A16 1.67258 -0.00002 0.00088 -0.00093 -0.00003 1.67255 A17 1.65822 0.00009 0.01382 0.00215 0.01590 1.67412 A18 1.97567 -0.00004 -0.00014 -0.00005 -0.00019 1.97548 A19 2.14831 0.00003 -0.00005 -0.00011 -0.00019 2.14812 A20 2.15920 0.00001 0.00019 0.00016 0.00038 2.15959 A21 2.10210 0.00000 -0.00045 0.00013 -0.00030 2.10181 A22 2.18517 0.00002 0.00083 0.00012 0.00091 2.18608 A23 1.99591 -0.00002 -0.00038 -0.00026 -0.00062 1.99529 A24 2.18515 0.00002 0.00083 0.00013 0.00092 2.18607 A25 2.10211 0.00000 -0.00045 0.00013 -0.00030 2.10181 A26 1.99592 -0.00002 -0.00038 -0.00026 -0.00061 1.99530 D1 -1.83090 0.00001 -0.00293 -0.00132 -0.00423 -1.83513 D2 -1.73283 0.00005 -0.00220 -0.00069 -0.00291 -1.73575 D3 1.31292 -0.00007 -0.00451 -0.00173 -0.00624 1.30668 D4 1.41099 -0.00003 -0.00378 -0.00110 -0.00492 1.40606 D5 3.13924 0.00008 0.00192 0.00022 0.00215 3.14139 D6 0.00049 -0.00001 -0.00026 0.00004 -0.00022 0.00027 D7 0.00010 0.00000 0.00017 -0.00023 -0.00007 0.00004 D8 -3.13864 -0.00009 -0.00201 -0.00042 -0.00244 -3.14108 D9 2.22543 0.00006 0.00273 0.00167 0.00437 2.22981 D10 -1.89277 0.00011 0.00531 0.00179 0.00717 -1.88560 D11 -1.31417 0.00007 0.00459 0.00159 0.00619 -1.30798 D12 -1.41316 0.00003 0.00380 0.00094 0.00479 -1.40837 D13 1.83000 -0.00001 0.00262 0.00143 0.00404 1.83404 D14 1.73101 -0.00005 0.00183 0.00078 0.00263 1.73365 D15 -2.22912 -0.00006 -0.00300 -0.00176 -0.00473 -2.23386 D16 1.89035 -0.00011 -0.00534 -0.00183 -0.00724 1.88311 D17 -1.40547 0.00009 0.00914 0.00106 0.01026 -1.39521 D18 1.74018 0.00004 0.00858 0.00105 0.00967 1.74986 D19 -0.00851 0.00012 0.00321 -0.00041 0.00281 -0.00570 D20 3.13715 0.00007 0.00264 -0.00041 0.00222 3.13936 D21 3.13436 0.00005 -0.00057 0.00098 0.00044 3.13480 D22 -0.00317 0.00000 -0.00113 0.00098 -0.00015 -0.00332 D23 -1.74754 -0.00004 -0.00932 -0.00119 -0.01055 -1.75809 D24 1.39758 -0.00009 -0.00976 -0.00134 -0.01116 1.38642 D25 0.00308 0.00000 0.00109 -0.00089 0.00020 0.00328 D26 -3.13499 -0.00004 0.00065 -0.00104 -0.00041 -3.13540 D27 -3.13674 -0.00007 -0.00279 0.00061 -0.00215 -3.13889 D28 0.00838 -0.00012 -0.00323 0.00047 -0.00276 0.00561 D29 0.00834 0.00000 0.00071 0.00031 0.00102 0.00936 D30 -3.13710 0.00005 0.00124 0.00032 0.00158 -3.13552 D31 -3.12992 -0.00004 0.00029 0.00017 0.00044 -3.12948 D32 0.00783 0.00001 0.00082 0.00018 0.00100 0.00883 Item Value Threshold Converged? Maximum Force 0.000436 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.052374 0.001800 NO RMS Displacement 0.017205 0.001200 NO Predicted change in Energy=-5.463216D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.375239 -0.663663 -0.423548 2 1 0 -1.563912 -1.255829 -0.828655 3 1 0 -3.181323 -1.262778 -0.023884 4 6 0 -2.374662 0.663786 -0.420949 5 1 0 -3.180217 1.262029 -0.018908 6 1 0 -1.562943 1.256863 -0.823944 7 6 0 0.896347 1.505155 0.617340 8 1 0 0.232257 1.117869 1.377963 9 1 0 0.926072 2.584496 0.588190 10 6 0 0.893513 -1.504733 0.616757 11 1 0 0.926566 -2.584085 0.591935 12 1 0 0.221137 -1.116522 1.369608 13 6 0 1.613778 -0.734478 -0.202474 14 1 0 2.276409 -1.185682 -0.947515 15 6 0 1.611416 0.733875 -0.205472 16 1 0 2.265978 1.184153 -0.958164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083062 0.000000 3 H 1.080945 1.806577 0.000000 4 C 1.327451 2.123314 2.126032 0.000000 5 H 2.126031 3.099635 2.524811 1.080948 0.000000 6 H 2.123337 2.512696 3.099652 1.083067 1.806567 7 C 4.060850 3.970744 4.969912 3.533476 4.133074 8 H 3.635703 3.705378 4.391490 3.199735 3.690123 9 H 4.740549 4.791197 5.660994 3.949980 4.356501 10 C 3.531908 2.861836 4.131979 4.057127 4.965311 11 H 3.952360 3.159877 4.358881 4.740540 5.659628 12 H 3.187736 2.835166 3.679667 3.621293 4.376607 13 C 3.995766 3.280491 4.827420 4.232083 5.196356 14 H 4.710082 3.842800 5.535872 5.032918 6.052136 15 C 4.230140 3.798682 5.195185 3.992513 4.824261 16 H 5.024056 4.542944 6.044290 4.700524 5.527143 6 7 8 9 10 6 H 0.000000 7 C 2.861303 0.000000 8 H 2.844373 1.081459 0.000000 9 H 3.154668 1.080143 1.804471 0.000000 10 C 3.966889 3.009890 2.809758 4.089459 0.000000 11 H 4.791164 4.089431 3.847645 5.168583 1.080143 12 H 3.691553 2.809805 2.234434 3.847737 1.081472 13 C 3.800423 2.490534 2.799566 3.480471 1.335370 14 H 4.552133 3.404988 3.859112 4.289060 2.112141 15 C 3.276061 1.335371 2.134665 2.127063 2.490545 16 H 3.831963 2.112143 3.098049 2.479420 3.405018 11 12 13 14 15 11 H 0.000000 12 H 1.804480 0.000000 13 C 2.127062 2.134677 0.000000 14 H 2.479418 3.098061 1.094418 0.000000 15 C 3.480480 2.799593 1.468358 2.162762 0.000000 16 H 4.289109 3.859145 2.162771 2.369881 1.094416 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 -2.385558 -0.663334 -0.164010 2 1 0 -1.624383 -1.255660 -0.656744 3 1 0 -3.142301 -1.262291 0.322850 4 6 0 -2.384502 0.664115 -0.161622 5 1 0 -3.140280 1.262516 0.327423 6 1 0 -1.622530 1.257031 -0.652419 7 6 0 0.981783 1.505059 0.506502 8 1 0 0.406313 1.117939 1.336276 9 1 0 1.008240 2.584392 0.474121 10 6 0 0.978462 -1.504830 0.506535 11 1 0 1.008393 -2.584189 0.478299 12 1 0 0.394007 -1.116451 1.329430 13 6 0 1.603298 -0.734754 -0.387767 14 1 0 2.178928 -1.186122 -1.201811 15 6 0 1.600832 0.733599 -0.390630 16 1 0 2.167724 1.183713 -1.211470 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1594558 1.8265954 1.3987380 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 131.9475047605 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: "H:\Computational Lab Y3\Exercise 1\Reactants_jmol_wiki_opt_cl8614.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000013 0.000275 0.000026 Ang= 0.03 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) = 0.713084710212E-01 A.U. after 10 cycles NFock= 9 Conv=0.78D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000087367 0.000088130 -0.000138666 2 1 -0.000004562 -0.000016999 0.000214052 3 1 -0.000043069 -0.000026858 0.000029818 4 6 0.000073510 -0.000083020 -0.000157436 5 1 -0.000043608 0.000025749 0.000028272 6 1 0.000004868 0.000011672 0.000230391 7 6 -0.000021089 -0.000039183 -0.000062106 8 1 0.000000001 0.000019352 -0.000038735 9 1 -0.000068187 0.000019345 -0.000041449 10 6 -0.000037402 0.000040243 -0.000076473 11 1 -0.000059677 -0.000019578 -0.000035939 12 1 -0.000004638 -0.000017348 -0.000041786 13 6 0.000021776 0.000007386 0.000066066 14 1 0.000042623 -0.000030477 -0.000014812 15 6 0.000014524 -0.000008982 0.000058777 16 1 0.000037563 0.000030569 -0.000019976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230391 RMS 0.000068142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079665 RMS 0.000036008 Search for a local minimum. Step number 5 out of a maximum of 86 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= -7.81D-06 DEPred=-5.46D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 8.31D-02 DXNew= 7.4224D-01 2.4925D-01 Trust test= 1.43D+00 RLast= 8.31D-02 DXMaxT set to 4.41D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00110 0.00807 0.01336 0.01480 0.01509 Eigenvalues --- 0.01762 0.02127 0.02176 0.02236 0.02556 Eigenvalues --- 0.03009 0.03239 0.03775 0.05294 0.05890 Eigenvalues --- 0.08146 0.10278 0.12116 0.13111 0.14934 Eigenvalues --- 0.15086 0.16000 0.16000 0.16015 0.16025 Eigenvalues --- 0.16150 0.18895 0.21101 0.34058 0.34295 Eigenvalues --- 0.34335 0.34923 0.35300 0.35362 0.35634 Eigenvalues --- 0.35867 0.35968 0.35973 0.36655 0.56529 Eigenvalues --- 0.57315 0.59593 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-4.25821449D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.50882 -0.62423 -0.00883 0.70212 -0.57788 Iteration 1 RMS(Cart)= 0.00640755 RMS(Int)= 0.00000956 Iteration 2 RMS(Cart)= 0.00001070 RMS(Int)= 0.00000345 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04669 -0.00007 -0.00070 0.00007 -0.00064 2.04606 R2 2.04269 0.00006 0.00011 0.00014 0.00025 2.04294 R3 2.50852 -0.00006 0.00007 -0.00018 -0.00012 2.50840 R4 5.40809 -0.00002 0.01485 -0.00060 0.01425 5.42234 R5 5.35769 -0.00008 0.00341 -0.00429 -0.00088 5.35681 R6 2.04270 0.00006 0.00011 0.00013 0.00025 2.04294 R7 2.04670 -0.00007 -0.00070 0.00007 -0.00063 2.04607 R8 5.40708 -0.00002 0.01477 -0.00062 0.01415 5.42123 R9 5.37509 -0.00008 0.00416 -0.00378 0.00038 5.37546 R10 2.04366 -0.00001 -0.00010 -0.00001 -0.00011 2.04355 R11 2.04118 0.00002 0.00003 0.00005 0.00008 2.04126 R12 2.52349 0.00001 -0.00009 0.00008 -0.00001 2.52348 R13 2.04117 0.00002 0.00003 0.00005 0.00008 2.04125 R14 2.04369 -0.00001 -0.00009 -0.00002 -0.00011 2.04358 R15 2.52348 0.00001 -0.00009 0.00008 -0.00001 2.52348 R16 2.06815 0.00005 0.00010 0.00012 0.00022 2.06837 R17 2.77479 0.00003 -0.00025 0.00034 0.00009 2.77488 R18 2.06815 0.00005 0.00010 0.00012 0.00022 2.06836 A1 1.97565 0.00000 -0.00039 -0.00008 -0.00047 1.97518 A2 2.14976 0.00002 0.00064 0.00034 0.00098 2.15074 A3 2.15778 -0.00002 -0.00025 -0.00026 -0.00051 2.15727 A4 2.09658 0.00004 0.00153 0.00068 0.00220 2.09878 A5 1.72619 0.00004 0.00240 0.00057 0.00297 1.72916 A6 2.15777 -0.00002 -0.00025 -0.00026 -0.00051 2.15726 A7 2.14980 0.00002 0.00063 0.00034 0.00097 2.15077 A8 1.97562 0.00000 -0.00038 -0.00008 -0.00046 1.97516 A9 2.09932 0.00005 0.00170 0.00079 0.00248 2.10180 A10 1.72968 0.00005 0.00257 0.00070 0.00327 1.73295 A11 1.66772 -0.00005 -0.00038 -0.00071 -0.00108 1.66664 A12 1.67072 0.00006 0.00503 0.00172 0.00674 1.67746 A13 1.97548 -0.00002 -0.00010 -0.00002 -0.00012 1.97536 A14 2.15958 0.00001 0.00019 -0.00004 0.00015 2.15973 A15 2.14812 0.00001 -0.00009 0.00006 -0.00003 2.14809 A16 1.67255 -0.00004 -0.00021 -0.00057 -0.00078 1.67177 A17 1.67412 0.00007 0.00521 0.00186 0.00706 1.68118 A18 1.97548 -0.00002 -0.00009 -0.00002 -0.00011 1.97536 A19 2.14812 0.00001 -0.00009 0.00006 -0.00003 2.14809 A20 2.15959 0.00001 0.00019 -0.00005 0.00014 2.15973 A21 2.10181 0.00000 -0.00009 -0.00014 -0.00023 2.10158 A22 2.18608 -0.00002 0.00039 -0.00004 0.00034 2.18642 A23 1.99529 0.00002 -0.00029 0.00019 -0.00010 1.99519 A24 2.18607 -0.00002 0.00039 -0.00004 0.00034 2.18641 A25 2.10181 0.00000 -0.00009 -0.00014 -0.00023 2.10158 A26 1.99530 0.00002 -0.00029 0.00018 -0.00011 1.99520 D1 -1.83513 -0.00002 -0.00199 -0.00104 -0.00303 -1.83816 D2 -1.73575 -0.00001 -0.00140 -0.00078 -0.00219 -1.73793 D3 1.30668 -0.00004 -0.00223 -0.00100 -0.00322 1.30346 D4 1.40606 -0.00003 -0.00164 -0.00074 -0.00238 1.40368 D5 3.14139 0.00003 0.00019 -0.00001 0.00018 3.14157 D6 0.00027 -0.00001 -0.00008 -0.00004 -0.00012 0.00014 D7 0.00004 0.00000 -0.00007 0.00003 -0.00004 0.00000 D8 -3.14108 -0.00003 -0.00034 0.00001 -0.00034 -3.14142 D9 2.22981 0.00001 0.00183 0.00064 0.00247 2.23228 D10 -1.88560 0.00003 0.00272 0.00095 0.00367 -1.88192 D11 -1.30798 0.00004 0.00220 0.00095 0.00315 -1.30483 D12 -1.40837 0.00003 0.00159 0.00067 0.00227 -1.40610 D13 1.83404 0.00001 0.00196 0.00093 0.00288 1.83692 D14 1.73365 0.00000 0.00134 0.00065 0.00200 1.73564 D15 -2.23386 -0.00001 -0.00195 -0.00072 -0.00267 -2.23653 D16 1.88311 -0.00003 -0.00273 -0.00096 -0.00370 1.87942 D17 -1.39521 0.00005 0.00338 0.00111 0.00449 -1.39071 D18 1.74986 0.00002 0.00311 0.00084 0.00395 1.75381 D19 -0.00570 0.00006 0.00099 0.00034 0.00133 -0.00437 D20 3.13936 0.00002 0.00073 0.00006 0.00079 3.14015 D21 3.13480 0.00006 0.00042 0.00079 0.00122 3.13602 D22 -0.00332 0.00003 0.00016 0.00052 0.00068 -0.00264 D23 -1.75809 -0.00002 -0.00341 -0.00107 -0.00448 -1.76257 D24 1.38642 -0.00005 -0.00371 -0.00134 -0.00505 1.38137 D25 0.00328 -0.00002 -0.00012 -0.00048 -0.00060 0.00267 D26 -3.13540 -0.00006 -0.00042 -0.00075 -0.00117 -3.13658 D27 -3.13889 -0.00002 -0.00066 -0.00007 -0.00073 -3.13963 D28 0.00561 -0.00006 -0.00096 -0.00034 -0.00130 0.00431 D29 0.00936 0.00001 0.00037 0.00027 0.00064 0.01000 D30 -3.13552 0.00004 0.00062 0.00053 0.00115 -3.13437 D31 -3.12948 -0.00003 0.00009 0.00001 0.00010 -3.12937 D32 0.00883 0.00000 0.00034 0.00027 0.00061 0.00945 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.021176 0.001800 NO RMS Displacement 0.006411 0.001200 NO Predicted change in Energy=-1.300231D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.382666 -0.663657 -0.422760 2 1 0 -1.572009 -1.256530 -0.827275 3 1 0 -3.189195 -1.262384 -0.023053 4 6 0 -2.382026 0.663729 -0.420040 5 1 0 -3.187983 1.261584 -0.017878 6 1 0 -1.570864 1.257499 -0.822237 7 6 0 0.899391 1.505571 0.615214 8 1 0 0.232322 1.118814 1.373413 9 1 0 0.928587 2.584941 0.585060 10 6 0 0.896358 -1.505103 0.614495 11 1 0 0.929141 -2.584489 0.588978 12 1 0 0.220458 -1.117375 1.364351 13 6 0 1.621010 -0.734496 -0.200518 14 1 0 2.287615 -1.185657 -0.942200 15 6 0 1.618509 0.733904 -0.203693 16 1 0 2.276530 1.184107 -0.953576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082726 0.000000 3 H 1.081077 1.806127 0.000000 4 C 1.327389 2.123526 2.125801 0.000000 5 H 2.125799 3.099580 2.523974 1.081079 0.000000 6 H 2.123545 2.514034 3.099596 1.082732 1.806124 7 C 4.068764 3.977160 4.978503 3.542336 4.143304 8 H 3.638902 3.706872 4.396248 3.202873 3.695208 9 H 4.746946 4.796309 5.668143 3.957454 4.365886 10 C 3.540611 2.869377 4.142115 4.064714 4.973560 11 H 3.959959 3.166229 4.368436 4.746880 5.666681 12 H 3.189966 2.834701 3.683972 3.623439 4.380351 13 C 4.010465 3.295560 4.842337 4.245883 5.210001 14 H 4.727983 3.861985 5.553932 5.049597 6.068404 15 C 4.243886 3.811835 5.208820 4.006995 4.838940 16 H 5.040249 4.558938 6.060143 4.717796 5.544586 6 7 8 9 10 6 H 0.000000 7 C 2.868792 0.000000 8 H 2.844573 1.081401 0.000000 9 H 3.160672 1.080186 1.804388 0.000000 10 C 3.972827 3.010676 2.811020 4.090277 0.000000 11 H 4.796085 4.090253 3.849071 5.169432 1.080185 12 H 3.691887 2.811050 2.236238 3.849141 1.081414 13 C 3.813481 2.490794 2.800083 3.480696 1.335366 14 H 4.568507 3.405204 3.859647 4.289160 2.112094 15 C 3.290721 1.335368 2.134697 2.127078 2.490800 16 H 3.850335 2.112096 3.098052 2.479251 3.405227 11 12 13 14 15 11 H 0.000000 12 H 1.804400 0.000000 13 C 2.127078 2.134703 0.000000 14 H 2.479252 3.098060 1.094532 0.000000 15 C 3.480702 2.800097 1.468406 2.162824 0.000000 16 H 4.289201 3.859668 2.162832 2.369817 1.094531 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 -2.393357 -0.663246 -0.164140 2 1 0 -1.632453 -1.256318 -0.655655 3 1 0 -3.150906 -1.261775 0.322286 4 6 0 -2.392179 0.664140 -0.161671 5 1 0 -3.148671 1.262193 0.326985 6 1 0 -1.630301 1.257711 -0.651083 7 6 0 0.983667 1.505450 0.504669 8 1 0 0.404363 1.118899 1.331962 9 1 0 1.009550 2.584811 0.471342 10 6 0 0.980025 -1.505224 0.504659 11 1 0 1.009593 -2.584619 0.475810 12 1 0 0.391164 -1.117288 1.324541 13 6 0 1.610354 -0.734841 -0.385508 14 1 0 2.190869 -1.186207 -1.196231 15 6 0 1.607784 0.733559 -0.388568 16 1 0 2.179026 1.183558 -1.206604 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1630789 1.8159155 1.3917717 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 131.8651899786 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: "H:\Computational Lab Y3\Exercise 1\Reactants_jmol_wiki_opt_cl8614.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000009 0.000220 0.000019 Ang= 0.03 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) = 0.713060161418E-01 A.U. after 10 cycles NFock= 9 Conv=0.37D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052537 0.000031539 -0.000042237 2 1 0.000131517 -0.000044579 0.000139931 3 1 -0.000027102 -0.000015521 0.000009464 4 6 -0.000061816 -0.000027934 -0.000055327 5 1 -0.000026832 0.000015186 0.000009815 6 1 0.000137978 0.000039873 0.000151867 7 6 -0.000009048 -0.000048457 -0.000063922 8 1 -0.000028389 -0.000001039 -0.000040562 9 1 -0.000049120 0.000000775 -0.000032107 10 6 -0.000024631 0.000048580 -0.000075862 11 1 -0.000042416 -0.000000915 -0.000027899 12 1 -0.000034129 0.000002707 -0.000043546 13 6 0.000040487 0.000018163 0.000031252 14 1 0.000011290 -0.000001556 0.000010753 15 6 0.000029069 -0.000018496 0.000022909 16 1 0.000005679 0.000001672 0.000005470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000151867 RMS 0.000051965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086844 RMS 0.000030448 Search for a local minimum. Step number 6 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.45D-06 DEPred=-1.30D-06 R= 1.89D+00 TightC=F SS= 1.41D+00 RLast= 2.69D-02 DXNew= 7.4224D-01 8.0837D-02 Trust test= 1.89D+00 RLast= 2.69D-02 DXMaxT set to 4.41D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00104 0.00759 0.00807 0.01336 0.01481 Eigenvalues --- 0.01548 0.02126 0.02176 0.02236 0.02546 Eigenvalues --- 0.02729 0.03010 0.03675 0.05389 0.05864 Eigenvalues --- 0.07749 0.10289 0.12124 0.13444 0.14941 Eigenvalues --- 0.15018 0.16000 0.16000 0.16008 0.16033 Eigenvalues --- 0.16151 0.18894 0.21114 0.34295 0.34345 Eigenvalues --- 0.34508 0.35293 0.35365 0.35372 0.35867 Eigenvalues --- 0.35890 0.35973 0.36048 0.39277 0.56541 Eigenvalues --- 0.57468 0.59674 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-4.84419171D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.78901 -1.77351 -0.20372 0.21439 -0.02618 Iteration 1 RMS(Cart)= 0.01106286 RMS(Int)= 0.00003513 Iteration 2 RMS(Cart)= 0.00004098 RMS(Int)= 0.00001106 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04606 0.00006 -0.00095 0.00009 -0.00085 2.04520 R2 2.04294 0.00003 0.00048 0.00005 0.00053 2.04347 R3 2.50840 0.00001 -0.00020 0.00013 -0.00008 2.50832 R4 5.42234 -0.00002 0.01862 -0.00196 0.01665 5.43899 R5 5.35681 -0.00009 -0.00417 -0.00780 -0.01198 5.34483 R6 2.04294 0.00003 0.00047 0.00005 0.00053 2.04347 R7 2.04607 0.00006 -0.00094 0.00009 -0.00085 2.04522 R8 5.42123 -0.00003 0.01845 -0.00207 0.01638 5.43761 R9 5.37546 -0.00008 -0.00213 -0.00681 -0.00894 5.36653 R10 2.04355 0.00001 -0.00017 0.00001 -0.00016 2.04339 R11 2.04126 0.00000 0.00015 -0.00004 0.00010 2.04136 R12 2.52348 -0.00002 0.00000 -0.00015 -0.00015 2.52333 R13 2.04125 0.00000 0.00015 -0.00004 0.00010 2.04136 R14 2.04358 0.00001 -0.00017 0.00001 -0.00016 2.04342 R15 2.52348 -0.00001 0.00000 -0.00015 -0.00015 2.52333 R16 2.06837 0.00000 0.00042 -0.00015 0.00027 2.06864 R17 2.77488 -0.00005 0.00011 -0.00038 -0.00027 2.77461 R18 2.06836 0.00000 0.00042 -0.00015 0.00027 2.06863 A1 1.97518 0.00001 -0.00077 -0.00010 -0.00086 1.97431 A2 2.15074 -0.00002 0.00168 0.00010 0.00175 2.15249 A3 2.15727 0.00001 -0.00091 0.00001 -0.00089 2.15638 A4 2.09878 0.00004 0.00338 0.00120 0.00456 2.10334 A5 1.72916 0.00003 0.00438 0.00091 0.00530 1.73446 A6 2.15726 0.00001 -0.00091 0.00001 -0.00089 2.15637 A7 2.15077 -0.00002 0.00166 0.00010 0.00173 2.15250 A8 1.97516 0.00001 -0.00075 -0.00010 -0.00084 1.97432 A9 2.10180 0.00004 0.00383 0.00141 0.00522 2.10702 A10 1.73295 0.00004 0.00486 0.00115 0.00601 1.73897 A11 1.66664 -0.00005 -0.00200 -0.00076 -0.00276 1.66388 A12 1.67746 0.00007 0.01015 0.00299 0.01311 1.69057 A13 1.97536 0.00000 -0.00018 0.00001 -0.00018 1.97518 A14 2.15973 0.00001 0.00022 -0.00005 0.00018 2.15991 A15 2.14809 0.00000 -0.00004 0.00004 0.00000 2.14809 A16 1.67177 -0.00004 -0.00152 -0.00054 -0.00205 1.66972 A17 1.68118 0.00007 0.01067 0.00323 0.01388 1.69506 A18 1.97536 0.00000 -0.00017 0.00001 -0.00017 1.97519 A19 2.14809 -0.00001 -0.00004 0.00004 0.00000 2.14810 A20 2.15973 0.00001 0.00021 -0.00005 0.00017 2.15990 A21 2.10158 0.00001 -0.00035 0.00017 -0.00017 2.10140 A22 2.18642 -0.00002 0.00046 -0.00025 0.00019 2.18661 A23 1.99519 0.00001 -0.00011 0.00008 -0.00002 1.99517 A24 2.18641 -0.00002 0.00047 -0.00025 0.00020 2.18661 A25 2.10158 0.00001 -0.00035 0.00017 -0.00018 2.10140 A26 1.99520 0.00001 -0.00011 0.00008 -0.00002 1.99517 D1 -1.83816 -0.00002 -0.00443 -0.00191 -0.00634 -1.84449 D2 -1.73793 -0.00002 -0.00305 -0.00173 -0.00479 -1.74273 D3 1.30346 -0.00004 -0.00515 -0.00150 -0.00664 1.29682 D4 1.40368 -0.00005 -0.00376 -0.00131 -0.00510 1.39859 D5 3.14157 0.00003 0.00071 -0.00044 0.00027 -3.14135 D6 0.00014 0.00000 -0.00018 0.00002 -0.00016 -0.00001 D7 0.00000 0.00000 -0.00009 0.00002 -0.00007 -0.00007 D8 -3.14142 -0.00003 -0.00097 0.00048 -0.00050 3.14127 D9 2.23228 -0.00001 0.00403 0.00032 0.00436 2.23664 D10 -1.88192 -0.00001 0.00581 0.00090 0.00673 -1.87519 D11 -1.30483 0.00004 0.00502 0.00132 0.00634 -1.29849 D12 -1.40610 0.00004 0.00356 0.00108 0.00465 -1.40145 D13 1.83692 0.00001 0.00422 0.00174 0.00595 1.84287 D14 1.73564 0.00002 0.00275 0.00150 0.00427 1.73991 D15 -2.23653 0.00001 -0.00434 -0.00053 -0.00489 -2.24142 D16 1.87942 0.00001 -0.00585 -0.00098 -0.00685 1.87257 D17 -1.39071 0.00003 0.00672 0.00180 0.00853 -1.38218 D18 1.75381 0.00001 0.00585 0.00152 0.00738 1.76118 D19 -0.00437 0.00004 0.00192 0.00085 0.00278 -0.00159 D20 3.14015 0.00002 0.00106 0.00057 0.00162 -3.14141 D21 3.13602 0.00004 0.00223 0.00068 0.00291 3.13893 D22 -0.00264 0.00002 0.00136 0.00039 0.00176 -0.00088 D23 -1.76257 -0.00001 -0.00669 -0.00195 -0.00865 -1.77122 D24 1.38137 -0.00003 -0.00762 -0.00227 -0.00990 1.37146 D25 0.00267 -0.00001 -0.00123 -0.00038 -0.00161 0.00107 D26 -3.13658 -0.00004 -0.00215 -0.00070 -0.00286 -3.13944 D27 -3.13963 -0.00001 -0.00094 -0.00051 -0.00146 -3.14108 D28 0.00431 -0.00004 -0.00187 -0.00084 -0.00271 0.00160 D29 0.01000 0.00001 0.00104 0.00055 0.00159 0.01159 D30 -3.13437 0.00003 0.00186 0.00082 0.00268 -3.13168 D31 -3.12937 -0.00001 0.00017 0.00024 0.00040 -3.12897 D32 0.00945 0.00000 0.00098 0.00051 0.00149 0.01094 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.038664 0.001800 NO RMS Displacement 0.011060 0.001200 NO Predicted change in Energy=-2.640369D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.394031 -0.663712 -0.420303 2 1 0 -1.584129 -1.257915 -0.823169 3 1 0 -3.201776 -1.261803 -0.021340 4 6 0 -2.393220 0.663632 -0.417206 5 1 0 -3.200268 1.260832 -0.015505 6 1 0 -1.582583 1.258730 -0.817284 7 6 0 0.903427 1.505741 0.610484 8 1 0 0.230735 1.119447 1.363814 9 1 0 0.930827 2.585157 0.578380 10 6 0 0.899898 -1.505135 0.609477 11 1 0 0.931490 -2.584582 0.582758 12 1 0 0.217017 -1.117747 1.353037 13 6 0 1.633590 -0.734410 -0.197165 14 1 0 2.308075 -1.185653 -0.931850 15 6 0 1.630741 0.733845 -0.200804 16 1 0 2.295384 1.184030 -0.945045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082275 0.000000 3 H 1.081359 1.805471 0.000000 4 C 1.327348 2.124095 2.125506 0.000000 5 H 2.125499 3.099727 2.522642 1.081358 0.000000 6 H 2.124106 2.516652 3.099742 1.082283 1.805480 7 C 4.079495 3.985109 4.991112 3.554317 4.158383 8 H 3.640347 3.705196 4.401265 3.203894 3.700580 9 H 4.754703 4.801931 5.677779 3.966451 4.378639 10 C 3.552240 2.878190 4.157026 4.074586 4.985231 11 H 3.969252 3.172541 4.381616 4.754421 5.675962 12 H 3.188801 2.828364 3.687521 3.622210 4.382736 13 C 4.034417 3.319586 4.867219 4.268271 5.232606 14 H 4.758561 3.894391 5.585095 5.078079 6.096459 15 C 4.266161 3.832732 5.231447 4.030386 4.863197 16 H 5.067556 4.585692 6.087208 4.746834 5.574238 6 7 8 9 10 6 H 0.000000 7 C 2.877461 0.000000 8 H 2.839843 1.081316 0.000000 9 H 3.166151 1.080241 1.804257 0.000000 10 C 3.979611 3.010878 2.811625 4.090527 0.000000 11 H 4.801222 4.090514 3.849797 5.169742 1.080240 12 H 3.687342 2.811625 2.237262 3.849820 1.081331 13 C 3.834178 2.490725 2.800258 3.480643 1.335287 14 H 4.596233 3.405207 3.859910 4.289128 2.112041 15 C 3.313759 1.335289 2.134651 2.127055 2.490726 16 H 3.880790 2.112041 3.098028 2.479113 3.405220 11 12 13 14 15 11 H 0.000000 12 H 1.804275 0.000000 13 C 2.127055 2.134655 0.000000 14 H 2.479118 3.098038 1.094675 0.000000 15 C 3.480644 2.800255 1.468262 2.162795 0.000000 16 H 4.289152 3.859918 2.162800 2.369754 1.094674 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 -2.405245 -0.663076 -0.164675 2 1 0 -1.644114 -1.257580 -0.653103 3 1 0 -3.164990 -1.260866 0.319857 4 6 0 -2.403731 0.664269 -0.161926 5 1 0 -3.162151 1.261769 0.325033 6 1 0 -1.641234 1.259065 -0.647880 7 6 0 0.985346 1.505552 0.501077 8 1 0 0.398443 1.119571 1.323152 9 1 0 1.009395 2.584955 0.465987 10 6 0 0.980887 -1.505324 0.501009 11 1 0 1.009084 -2.584785 0.471210 12 1 0 0.383009 -1.117620 1.314338 13 6 0 1.622739 -0.734939 -0.380765 14 1 0 2.213218 -1.186494 -1.184348 15 6 0 1.619922 0.733316 -0.384341 16 1 0 2.199831 1.183190 -1.196518 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1726965 1.7997703 1.3811280 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 131.7498304006 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: "H:\Computational Lab Y3\Exercise 1\Reactants_jmol_wiki_opt_cl8614.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000024 0.000559 0.000050 Ang= 0.06 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) = 0.713014973894E-01 A.U. after 10 cycles NFock= 9 Conv=0.76D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000274292 -0.000007775 0.000111294 2 1 0.000315844 -0.000046303 0.000032049 3 1 0.000024230 0.000025496 -0.000035738 4 6 -0.000277962 0.000008644 0.000103554 5 1 0.000025958 -0.000024485 -0.000032147 6 1 0.000318669 0.000042723 0.000038661 7 6 -0.000053658 0.000044321 -0.000017385 8 1 -0.000082335 -0.000027268 -0.000037856 9 1 -0.000002136 -0.000018943 0.000000852 10 6 -0.000067309 -0.000043075 -0.000029705 11 1 0.000001737 0.000019080 0.000003483 12 1 -0.000088528 0.000028519 -0.000041244 13 6 0.000121847 -0.000053846 -0.000074427 14 1 -0.000030342 0.000024646 0.000036443 15 6 0.000106339 0.000052969 -0.000087144 16 1 -0.000038061 -0.000024701 0.000029309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000318669 RMS 0.000099121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000242799 RMS 0.000053080 Search for a local minimum. Step number 7 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -4.52D-06 DEPred=-2.64D-06 R= 1.71D+00 TightC=F SS= 1.41D+00 RLast= 4.48D-02 DXNew= 7.4224D-01 1.3442D-01 Trust test= 1.71D+00 RLast= 4.48D-02 DXMaxT set to 4.41D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00098 0.00273 0.00802 0.01337 0.01479 Eigenvalues --- 0.01548 0.02126 0.02175 0.02236 0.02542 Eigenvalues --- 0.02917 0.03014 0.03875 0.05530 0.05817 Eigenvalues --- 0.07491 0.10308 0.12144 0.13695 0.14950 Eigenvalues --- 0.14999 0.16000 0.16000 0.16009 0.16038 Eigenvalues --- 0.16155 0.18954 0.21139 0.34295 0.34362 Eigenvalues --- 0.34564 0.35324 0.35373 0.35867 0.35878 Eigenvalues --- 0.35973 0.36014 0.36514 0.44203 0.56557 Eigenvalues --- 0.57803 0.60283 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-6.57641079D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.53075 -1.47084 -0.46583 0.36215 0.04377 Iteration 1 RMS(Cart)= 0.01321303 RMS(Int)= 0.00006570 Iteration 2 RMS(Cart)= 0.00009283 RMS(Int)= 0.00001673 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001673 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04520 0.00024 -0.00064 0.00015 -0.00049 2.04471 R2 2.04347 -0.00005 0.00080 -0.00020 0.00060 2.04407 R3 2.50832 0.00003 -0.00016 0.00002 -0.00015 2.50817 R4 5.43899 -0.00003 0.00378 -0.00247 0.00130 5.44029 R5 5.34483 -0.00010 -0.02514 -0.01210 -0.03724 5.30759 R6 2.04347 -0.00004 0.00079 -0.00019 0.00060 2.04407 R7 2.04522 0.00024 -0.00063 0.00015 -0.00048 2.04473 R8 5.43761 -0.00003 0.00343 -0.00265 0.00078 5.43839 R9 5.36653 -0.00009 -0.02129 -0.01062 -0.03190 5.33462 R10 2.04339 0.00006 -0.00016 0.00011 -0.00005 2.04334 R11 2.04136 -0.00002 0.00015 -0.00006 0.00009 2.04145 R12 2.52333 0.00007 -0.00013 0.00017 0.00004 2.52337 R13 2.04136 -0.00002 0.00015 -0.00006 0.00009 2.04145 R14 2.04342 0.00006 -0.00016 0.00011 -0.00004 2.04338 R15 2.52333 0.00007 -0.00013 0.00016 0.00004 2.52337 R16 2.06864 -0.00005 0.00039 -0.00019 0.00020 2.06884 R17 2.77461 0.00002 -0.00030 0.00027 -0.00002 2.77459 R18 2.06863 -0.00005 0.00039 -0.00019 0.00020 2.06884 A1 1.97431 0.00003 -0.00100 0.00007 -0.00090 1.97341 A2 2.15249 -0.00006 0.00217 -0.00029 0.00183 2.15432 A3 2.15638 0.00003 -0.00118 0.00023 -0.00092 2.15546 A4 2.10334 0.00006 0.00503 0.00175 0.00675 2.11009 A5 1.73446 0.00004 0.00494 0.00129 0.00624 1.74070 A6 2.15637 0.00003 -0.00119 0.00023 -0.00093 2.15544 A7 2.15250 -0.00006 0.00216 -0.00029 0.00181 2.15431 A8 1.97432 0.00003 -0.00097 0.00006 -0.00088 1.97343 A9 2.10702 0.00006 0.00586 0.00207 0.00790 2.11492 A10 1.73897 0.00004 0.00585 0.00165 0.00750 1.74646 A11 1.66388 -0.00001 -0.00411 -0.00040 -0.00452 1.65936 A12 1.69057 0.00005 0.01359 0.00404 0.01762 1.70819 A13 1.97518 0.00002 -0.00019 -0.00006 -0.00027 1.97492 A14 2.15991 0.00001 0.00011 -0.00003 0.00007 2.15998 A15 2.14809 -0.00002 0.00008 0.00009 0.00020 2.14829 A16 1.66972 -0.00001 -0.00322 -0.00008 -0.00330 1.66641 A17 1.69506 0.00005 0.01457 0.00440 0.01896 1.71402 A18 1.97519 0.00002 -0.00018 -0.00006 -0.00026 1.97493 A19 2.14810 -0.00003 0.00008 0.00010 0.00019 2.14829 A20 2.15990 0.00001 0.00010 -0.00004 0.00007 2.15996 A21 2.10140 0.00002 -0.00014 0.00012 -0.00002 2.10139 A22 2.18661 -0.00002 -0.00008 -0.00015 -0.00026 2.18636 A23 1.99517 0.00001 0.00023 0.00003 0.00027 1.99544 A24 2.18661 -0.00003 -0.00007 -0.00014 -0.00024 2.18637 A25 2.10140 0.00002 -0.00015 0.00011 -0.00002 2.10138 A26 1.99517 0.00001 0.00022 0.00003 0.00026 1.99544 D1 -1.84449 -0.00001 -0.00788 -0.00092 -0.00878 -1.85327 D2 -1.74273 -0.00003 -0.00602 -0.00081 -0.00685 -1.74958 D3 1.29682 -0.00002 -0.00762 -0.00140 -0.00901 1.28781 D4 1.39859 -0.00004 -0.00577 -0.00129 -0.00708 1.39151 D5 -3.14135 0.00001 -0.00037 0.00055 0.00019 -3.14117 D6 -0.00001 0.00000 -0.00016 0.00009 -0.00007 -0.00009 D7 -0.00007 0.00000 -0.00009 0.00002 -0.00007 -0.00014 D8 3.14127 -0.00001 0.00013 -0.00045 -0.00033 3.14094 D9 2.23664 -0.00005 0.00495 -0.00016 0.00482 2.24145 D10 -1.87519 -0.00007 0.00740 0.00082 0.00825 -1.86694 D11 -1.29849 0.00002 0.00717 0.00108 0.00824 -1.29025 D12 -1.40145 0.00003 0.00514 0.00086 0.00601 -1.39544 D13 1.84287 0.00001 0.00736 0.00065 0.00801 1.85088 D14 1.73991 0.00003 0.00533 0.00044 0.00578 1.74569 D15 -2.24142 0.00004 -0.00560 -0.00021 -0.00586 -2.24727 D16 1.87257 0.00006 -0.00755 -0.00101 -0.00857 1.86400 D17 -1.38218 0.00002 0.00874 0.00287 0.01161 -1.37057 D18 1.76118 0.00001 0.00720 0.00241 0.00961 1.77080 D19 -0.00159 0.00001 0.00310 0.00065 0.00375 0.00216 D20 -3.14141 0.00000 0.00156 0.00019 0.00175 -3.13966 D21 3.13893 0.00000 0.00437 0.00056 0.00493 -3.13933 D22 -0.00088 0.00000 0.00283 0.00010 0.00293 0.00204 D23 -1.77122 -0.00001 -0.00879 -0.00310 -0.01190 -1.78312 D24 1.37146 -0.00002 -0.01048 -0.00361 -0.01410 1.35736 D25 0.00107 0.00001 -0.00261 -0.00013 -0.00273 -0.00167 D26 -3.13944 0.00000 -0.00431 -0.00064 -0.00494 3.13881 D27 -3.14108 0.00000 -0.00132 -0.00014 -0.00147 3.14064 D28 0.00160 -0.00001 -0.00302 -0.00066 -0.00367 -0.00207 D29 0.01159 0.00001 0.00202 0.00087 0.00289 0.01448 D30 -3.13168 0.00002 0.00348 0.00130 0.00478 -3.12690 D31 -3.12897 0.00000 0.00042 0.00038 0.00080 -3.12817 D32 0.01094 0.00001 0.00188 0.00081 0.00269 0.01363 Item Value Threshold Converged? Maximum Force 0.000243 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.047661 0.001800 NO RMS Displacement 0.013180 0.001200 NO Predicted change in Energy=-2.510291D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.403418 -0.663825 -0.415072 2 1 0 -1.593515 -1.259501 -0.815051 3 1 0 -3.213261 -1.261291 -0.018573 4 6 0 -2.402276 0.663437 -0.411166 5 1 0 -3.211154 1.259934 -0.011259 6 1 0 -1.591300 1.260065 -0.807569 7 6 0 0.905185 1.505630 0.602898 8 1 0 0.224705 1.119302 1.349144 9 1 0 0.928932 2.585092 0.567885 10 6 0 0.900758 -1.504734 0.601426 11 1 0 0.929722 -2.584265 0.573143 12 1 0 0.207671 -1.117058 1.335296 13 6 0 1.647789 -0.734380 -0.193275 14 1 0 2.333296 -1.186038 -0.917589 15 6 0 1.644312 0.733860 -0.197800 16 1 0 2.317730 1.184231 -0.934160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082015 0.000000 3 H 1.081676 1.804982 0.000000 4 C 1.327267 2.124831 2.125183 0.000000 5 H 2.125170 3.100063 2.521237 1.081674 0.000000 6 H 2.124838 2.519578 3.100082 1.082027 1.805002 7 C 4.085297 3.987484 5.000367 3.560465 4.169148 8 H 3.633047 3.694370 4.399714 3.194923 3.698054 9 H 4.756703 4.801682 5.682989 3.968406 4.385403 10 C 3.557806 2.878879 4.167592 4.078767 4.992654 11 H 3.971711 3.169985 4.389157 4.755905 5.680338 12 H 3.176003 2.808656 3.681920 3.610001 4.376261 13 C 4.057887 3.341917 4.892644 4.290034 5.255449 14 H 4.791836 3.928836 5.619447 5.109076 6.127408 15 C 4.287756 3.852014 5.254405 4.052821 4.887443 16 H 5.096469 4.613442 6.116431 4.777363 5.605892 6 7 8 9 10 6 H 0.000000 7 C 2.877874 0.000000 8 H 2.822960 1.081289 0.000000 9 H 3.162143 1.080291 1.804118 0.000000 10 C 3.979917 3.010368 2.810996 4.090060 0.000000 11 H 4.800082 4.090076 3.849108 5.169359 1.080289 12 H 3.671359 2.810947 2.236468 3.849032 1.081309 13 C 3.853163 2.490581 2.800064 3.480662 1.335309 14 H 4.625795 3.405357 3.859900 4.289556 2.112140 15 C 3.334351 1.335311 2.134687 2.127229 2.490570 16 H 3.911814 2.112138 3.098135 2.479377 3.405343 11 12 13 14 15 11 H 0.000000 12 H 1.804142 0.000000 13 C 2.127226 2.134692 0.000000 14 H 2.479383 3.098149 1.094781 0.000000 15 C 3.480653 2.800040 1.468251 2.163054 0.000000 16 H 4.289532 3.859884 2.163053 2.370378 1.094783 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 -2.414955 -0.662754 -0.165913 2 1 0 -1.652136 -1.258929 -0.649068 3 1 0 -3.178639 -1.259723 0.314128 4 6 0 -2.412786 0.664507 -0.162539 5 1 0 -3.174593 1.261503 0.320436 6 1 0 -1.647967 1.260637 -0.642603 7 6 0 0.983714 1.505308 0.496059 8 1 0 0.385729 1.119499 1.310155 9 1 0 1.004132 2.584749 0.458416 10 6 0 0.977750 -1.505054 0.495949 11 1 0 1.003059 -2.584605 0.465081 12 1 0 0.366282 -1.116856 1.298842 13 6 0 1.636971 -0.735263 -0.373476 14 1 0 2.241882 -1.187437 -1.166047 15 6 0 1.633722 0.732977 -0.378041 16 1 0 2.225758 1.182835 -1.181576 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1879864 1.7866739 1.3718939 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 131.6687292921 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: "H:\Computational Lab Y3\Exercise 1\Reactants_jmol_wiki_opt_cl8614.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000047 0.001020 0.000094 Ang= 0.12 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) = 0.712938555255E-01 A.U. after 11 cycles NFock= 10 Conv=0.89D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000451929 -0.000136848 0.000237494 2 1 0.000427744 0.000007995 -0.000050208 3 1 0.000092782 0.000072386 -0.000086001 4 6 -0.000453584 0.000135301 0.000229053 5 1 0.000095742 -0.000069739 -0.000079373 6 1 0.000429417 -0.000011265 -0.000044428 7 6 -0.000079872 0.000079660 -0.000076641 8 1 -0.000110992 -0.000046231 -0.000042334 9 1 0.000096023 -0.000047266 0.000059531 10 6 -0.000092809 -0.000078838 -0.000090879 11 1 0.000096981 0.000047763 0.000061963 12 1 -0.000117259 0.000047433 -0.000045738 13 6 0.000118852 -0.000105360 -0.000093956 14 1 -0.000069775 0.000062947 0.000070122 15 6 0.000099852 0.000105150 -0.000108599 16 1 -0.000081174 -0.000063088 0.000059994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453584 RMS 0.000156181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000341315 RMS 0.000079679 Search for a local minimum. Step number 8 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -7.64D-06 DEPred=-2.51D-06 R= 3.04D+00 TightC=F SS= 1.41D+00 RLast= 6.84D-02 DXNew= 7.4224D-01 2.0532D-01 Trust test= 3.04D+00 RLast= 6.84D-02 DXMaxT set to 4.41D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00078 0.00118 0.00799 0.01338 0.01478 Eigenvalues --- 0.01544 0.02126 0.02174 0.02237 0.02542 Eigenvalues --- 0.02991 0.03050 0.04022 0.05744 0.05909 Eigenvalues --- 0.07610 0.10324 0.12176 0.13945 0.14953 Eigenvalues --- 0.15006 0.16000 0.16000 0.16015 0.16069 Eigenvalues --- 0.16161 0.19343 0.21166 0.34295 0.34376 Eigenvalues --- 0.34596 0.35343 0.35378 0.35867 0.35901 Eigenvalues --- 0.35973 0.36017 0.36752 0.48278 0.56568 Eigenvalues --- 0.57836 0.60630 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.10658587D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.44208 -3.32600 -0.91715 2.16378 -0.36271 Iteration 1 RMS(Cart)= 0.02231765 RMS(Int)= 0.00021221 Iteration 2 RMS(Cart)= 0.00031102 RMS(Int)= 0.00005400 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04471 0.00034 0.00010 -0.00007 0.00003 2.04474 R2 2.04407 -0.00014 0.00058 -0.00022 0.00036 2.04443 R3 2.50817 0.00009 -0.00006 -0.00006 -0.00013 2.50804 R4 5.44029 -0.00002 -0.01913 -0.00342 -0.02258 5.41771 R5 5.30759 -0.00010 -0.07350 -0.01789 -0.09137 5.21622 R6 2.04407 -0.00014 0.00058 -0.00022 0.00036 2.04443 R7 2.04473 0.00034 0.00011 -0.00006 0.00004 2.04477 R8 5.43839 -0.00003 -0.02005 -0.00369 -0.02376 5.41463 R9 5.33462 -0.00009 -0.06469 -0.01566 -0.08032 5.25430 R10 2.04334 0.00008 0.00013 -0.00001 0.00012 2.04346 R11 2.04145 -0.00005 0.00001 -0.00005 -0.00004 2.04141 R12 2.52337 0.00001 0.00016 -0.00023 -0.00008 2.52330 R13 2.04145 -0.00005 0.00000 -0.00005 -0.00004 2.04141 R14 2.04338 0.00009 0.00015 -0.00001 0.00015 2.04353 R15 2.52337 0.00001 0.00016 -0.00024 -0.00007 2.52330 R16 2.06884 -0.00012 -0.00010 -0.00006 -0.00015 2.06868 R17 2.77459 -0.00001 -0.00008 0.00013 0.00005 2.77465 R18 2.06884 -0.00012 -0.00009 -0.00006 -0.00015 2.06869 A1 1.97341 0.00005 -0.00090 0.00011 -0.00072 1.97269 A2 2.15432 -0.00012 0.00164 -0.00025 0.00126 2.15558 A3 2.15546 0.00006 -0.00074 0.00014 -0.00054 2.15492 A4 2.11009 0.00008 0.01019 0.00237 0.01249 2.12258 A5 1.74070 0.00005 0.00790 0.00181 0.00974 1.75044 A6 2.15544 0.00007 -0.00075 0.00013 -0.00055 2.15489 A7 2.15431 -0.00012 0.00164 -0.00023 0.00127 2.15558 A8 1.97343 0.00005 -0.00089 0.00010 -0.00072 1.97271 A9 2.11492 0.00009 0.01207 0.00288 0.01489 2.12981 A10 1.74646 0.00006 0.00997 0.00236 0.01233 1.75879 A11 1.65936 0.00006 -0.00682 0.00040 -0.00645 1.65291 A12 1.70819 0.00002 0.02489 0.00537 0.03020 1.73840 A13 1.97492 0.00005 -0.00035 0.00003 -0.00035 1.97457 A14 2.15998 0.00000 -0.00011 -0.00003 -0.00014 2.15984 A15 2.14829 -0.00005 0.00047 0.00001 0.00048 2.14877 A16 1.66641 0.00007 -0.00486 0.00091 -0.00401 1.66241 A17 1.71402 0.00003 0.02709 0.00595 0.03298 1.74700 A18 1.97493 0.00005 -0.00035 0.00002 -0.00035 1.97459 A19 2.14829 -0.00006 0.00045 0.00004 0.00046 2.14875 A20 2.15996 0.00001 -0.00010 -0.00006 -0.00012 2.15984 A21 2.10139 0.00002 0.00042 -0.00005 0.00042 2.10181 A22 2.18636 0.00000 -0.00107 0.00008 -0.00109 2.18527 A23 1.99544 -0.00002 0.00065 -0.00004 0.00065 1.99609 A24 2.18637 0.00000 -0.00104 0.00010 -0.00105 2.18532 A25 2.10138 0.00002 0.00042 -0.00005 0.00041 2.10179 A26 1.99544 -0.00002 0.00063 -0.00005 0.00063 1.99607 D1 -1.85327 -0.00001 -0.01192 -0.00301 -0.01486 -1.86813 D2 -1.74958 -0.00004 -0.00960 -0.00269 -0.01238 -1.76196 D3 1.28781 0.00001 -0.01259 -0.00199 -0.01451 1.27330 D4 1.39151 -0.00002 -0.01028 -0.00167 -0.01203 1.37947 D5 -3.14117 -0.00002 0.00068 -0.00106 -0.00039 -3.14155 D6 -0.00009 0.00000 0.00010 -0.00002 0.00007 -0.00002 D7 -0.00014 0.00000 -0.00006 0.00006 0.00000 -0.00014 D8 3.14094 0.00002 -0.00064 0.00111 0.00046 3.14140 D9 2.24145 -0.00007 0.00504 0.00018 0.00521 2.24667 D10 -1.86694 -0.00011 0.01019 0.00173 0.01211 -1.85483 D11 -1.29025 -0.00001 0.01110 0.00165 0.01270 -1.27755 D12 -1.39544 0.00002 0.00822 0.00118 0.00944 -1.38600 D13 1.85088 0.00000 0.01057 0.00259 0.01311 1.86399 D14 1.74569 0.00003 0.00770 0.00212 0.00986 1.75554 D15 -2.24727 0.00007 -0.00689 -0.00072 -0.00766 -2.25493 D16 1.86400 0.00010 -0.01085 -0.00191 -0.01291 1.85108 D17 -1.37057 0.00001 0.01645 0.00393 0.02043 -1.35014 D18 1.77080 0.00003 0.01334 0.00401 0.01739 1.78819 D19 0.00216 -0.00003 0.00533 0.00017 0.00548 0.00764 D20 -3.13966 -0.00001 0.00222 0.00025 0.00244 -3.13722 D21 -3.13933 -0.00007 0.00743 -0.00027 0.00714 -3.13218 D22 0.00204 -0.00005 0.00432 -0.00019 0.00411 0.00615 D23 -1.78312 -0.00003 -0.01716 -0.00513 -0.02235 -1.80546 D24 1.35736 -0.00001 -0.02064 -0.00507 -0.02577 1.33159 D25 -0.00167 0.00005 -0.00410 0.00015 -0.00393 -0.00559 D26 3.13881 0.00007 -0.00758 0.00021 -0.00735 3.13146 D27 3.14064 0.00001 -0.00176 -0.00028 -0.00201 3.13862 D28 -0.00207 0.00002 -0.00523 -0.00022 -0.00543 -0.00751 D29 0.01448 0.00001 0.00487 0.00130 0.00616 0.02063 D30 -3.12690 -0.00001 0.00780 0.00123 0.00903 -3.11788 D31 -3.12817 0.00003 0.00157 0.00135 0.00292 -3.12526 D32 0.01363 0.00001 0.00451 0.00128 0.00579 0.01942 Item Value Threshold Converged? Maximum Force 0.000341 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.076959 0.001800 NO RMS Displacement 0.022225 0.001200 NO Predicted change in Energy=-2.649022D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.413135 -0.664128 -0.403396 2 1 0 -1.601556 -1.260856 -0.798427 3 1 0 -3.226550 -1.261304 -0.013303 4 6 0 -2.411273 0.663058 -0.397619 5 1 0 -3.223083 1.259069 -0.002441 6 1 0 -1.598003 1.260932 -0.787441 7 6 0 0.903778 1.504801 0.587897 8 1 0 0.209240 1.117574 1.320699 9 1 0 0.921529 2.584214 0.548798 10 6 0 0.897502 -1.503259 0.585491 11 1 0 0.922495 -2.582832 0.555990 12 1 0 0.185412 -1.114119 1.300263 13 6 0 1.668555 -0.734346 -0.187297 14 1 0 2.374021 -1.186849 -0.891517 15 6 0 1.663777 0.733911 -0.193818 16 1 0 2.352468 1.184592 -0.915600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082032 0.000000 3 H 1.081867 1.804723 0.000000 4 C 1.327200 2.125496 2.124981 0.000000 5 H 2.124963 3.100478 2.520399 1.081864 0.000000 6 H 2.125509 2.521814 3.100505 1.082046 1.804748 7 C 4.085196 3.980885 5.007233 3.559401 4.176106 8 H 3.608852 3.664233 4.386716 3.166432 3.681244 9 H 4.751672 4.792237 5.684235 3.961580 4.386078 10 C 3.555608 2.866928 4.174314 4.075221 4.995531 11 H 3.965889 3.154821 4.391481 4.749651 5.679601 12 H 3.139648 2.760305 3.659044 3.575463 4.352803 13 C 4.088010 3.368133 4.926461 4.317635 5.285452 14 H 4.840285 3.977355 5.669498 5.154138 6.172564 15 C 4.315049 3.873893 5.284768 4.080759 4.918721 16 H 5.137226 4.650618 6.158083 4.820117 5.650325 6 7 8 9 10 6 H 0.000000 7 C 2.865298 0.000000 8 H 2.780456 1.081353 0.000000 9 H 3.143986 1.080267 1.803945 0.000000 10 C 3.969034 3.008067 2.807668 4.087708 0.000000 11 H 4.788762 4.087800 3.845324 5.167051 1.080266 12 H 3.630419 2.807535 2.231914 3.845027 1.081388 13 C 3.874495 2.489897 2.798796 3.480334 1.335272 14 H 4.666844 3.405181 3.858826 4.290123 2.112292 15 C 3.356985 1.335271 2.134628 2.127447 2.489865 16 H 3.953286 2.112283 3.098217 2.480119 3.405105 11 12 13 14 15 11 H 0.000000 12 H 1.803982 0.000000 13 C 2.127436 2.134661 0.000000 14 H 2.480115 3.098257 1.094699 0.000000 15 C 3.480301 2.798760 1.468279 2.163458 0.000000 16 H 4.289975 3.858789 2.163443 2.371661 1.094704 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 -2.424528 -0.662147 -0.168222 2 1 0 -1.656840 -1.259786 -0.641801 3 1 0 -3.195561 -1.258412 0.301258 4 6 0 -2.420959 0.665039 -0.163362 5 1 0 -3.188863 1.261961 0.310387 6 1 0 -1.650043 1.262002 -0.632560 7 6 0 0.976484 1.504206 0.486649 8 1 0 0.358050 1.117934 1.285184 9 1 0 0.991181 2.583585 0.445405 10 6 0 0.967413 -1.503847 0.486473 11 1 0 0.988416 -2.583456 0.455201 12 1 0 0.330386 -1.113746 1.268405 13 6 0 1.658329 -0.735976 -0.359672 14 1 0 2.289762 -1.189431 -1.130411 15 6 0 1.654187 0.732281 -0.366463 16 1 0 2.267956 1.182018 -1.153484 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2189821 1.7740404 1.3619118 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 131.6232157302 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: "H:\Computational Lab Y3\Exercise 1\Reactants_jmol_wiki_opt_cl8614.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000102 0.002011 0.000195 Ang= 0.23 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) = 0.712798612533E-01 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000514326 -0.000263115 0.000268315 2 1 0.000432281 0.000097568 -0.000089469 3 1 0.000133898 0.000102467 -0.000100132 4 6 -0.000519038 0.000260855 0.000254514 5 1 0.000136709 -0.000098983 -0.000093492 6 1 0.000439660 -0.000101959 -0.000076527 7 6 -0.000172687 0.000191332 -0.000083625 8 1 -0.000130439 -0.000047577 -0.000054672 9 1 0.000238598 -0.000040917 0.000147499 10 6 -0.000185078 -0.000190113 -0.000108090 11 1 0.000237108 0.000042904 0.000154250 12 1 -0.000135394 0.000049638 -0.000061677 13 6 0.000102909 -0.000079962 -0.000119008 14 1 -0.000064062 0.000071759 0.000058060 15 6 0.000080104 0.000078302 -0.000138847 16 1 -0.000080246 -0.000072199 0.000042901 ------------------------------------------------------------------- Cartesian Forces: Max 0.000519038 RMS 0.000191010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000347830 RMS 0.000100406 Search for a local minimum. Step number 9 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -1.40D-05 DEPred=-2.65D-06 R= 5.28D+00 TightC=F SS= 1.41D+00 RLast= 1.50D-01 DXNew= 7.4224D-01 4.4966D-01 Trust test= 5.28D+00 RLast= 1.50D-01 DXMaxT set to 4.50D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00040 0.00105 0.00793 0.01337 0.01477 Eigenvalues --- 0.01542 0.02127 0.02173 0.02239 0.02540 Eigenvalues --- 0.02999 0.03106 0.03897 0.05620 0.05776 Eigenvalues --- 0.08781 0.10333 0.12246 0.13917 0.14946 Eigenvalues --- 0.15015 0.16000 0.16000 0.16012 0.16091 Eigenvalues --- 0.16173 0.20309 0.21205 0.34295 0.34388 Eigenvalues --- 0.34584 0.35364 0.35379 0.35867 0.35888 Eigenvalues --- 0.35973 0.36011 0.36858 0.45928 0.56574 Eigenvalues --- 0.57869 0.60929 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.58560396D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.43807 -5.40432 2.18389 3.67578 -2.89342 Iteration 1 RMS(Cart)= 0.02808861 RMS(Int)= 0.00034814 Iteration 2 RMS(Cart)= 0.00050649 RMS(Int)= 0.00008943 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00008943 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04474 0.00035 0.00036 0.00032 0.00071 2.04545 R2 2.04443 -0.00019 -0.00060 0.00023 -0.00037 2.04406 R3 2.50804 0.00016 -0.00013 0.00039 0.00028 2.50833 R4 5.41771 0.00000 -0.03072 -0.00134 -0.03211 5.38560 R5 5.21622 -0.00009 -0.10547 -0.01985 -0.12528 5.09094 R6 2.04443 -0.00019 -0.00059 0.00023 -0.00036 2.04406 R7 2.04477 0.00034 0.00036 0.00034 0.00071 2.04548 R8 5.41463 -0.00001 -0.03213 -0.00193 -0.03409 5.38053 R9 5.25430 -0.00008 -0.09311 -0.01705 -0.11012 5.14418 R10 2.04346 0.00009 0.00026 0.00007 0.00034 2.04380 R11 2.04141 -0.00004 -0.00024 0.00011 -0.00012 2.04129 R12 2.52330 0.00006 -0.00020 0.00031 0.00008 2.52338 R13 2.04141 -0.00004 -0.00023 0.00012 -0.00012 2.04129 R14 2.04353 0.00009 0.00030 0.00005 0.00038 2.04391 R15 2.52330 0.00006 -0.00020 0.00029 0.00009 2.52338 R16 2.06868 -0.00011 -0.00056 0.00018 -0.00038 2.06830 R17 2.77465 0.00001 0.00066 -0.00038 0.00026 2.77490 R18 2.06869 -0.00011 -0.00055 0.00018 -0.00037 2.06832 A1 1.97269 0.00006 0.00023 -0.00005 0.00020 1.97288 A2 2.15558 -0.00014 -0.00087 0.00026 -0.00064 2.15494 A3 2.15492 0.00007 0.00064 -0.00021 0.00044 2.15536 A4 2.12258 0.00011 0.01322 0.00254 0.01564 2.13822 A5 1.75044 0.00008 0.00971 0.00218 0.01201 1.76245 A6 2.15489 0.00008 0.00064 -0.00023 0.00043 2.15532 A7 2.15558 -0.00014 -0.00084 0.00028 -0.00060 2.15499 A8 1.97271 0.00006 0.00020 -0.00005 0.00016 1.97288 A9 2.12981 0.00012 0.01596 0.00319 0.01904 2.14885 A10 1.75879 0.00009 0.01258 0.00285 0.01547 1.77426 A11 1.65291 0.00019 -0.00331 0.00090 -0.00243 1.65048 A12 1.73840 -0.00004 0.03061 0.00576 0.03621 1.77461 A13 1.97457 0.00007 -0.00026 0.00001 -0.00023 1.97434 A14 2.15984 0.00000 -0.00025 0.00000 -0.00017 2.15967 A15 2.14877 -0.00007 0.00051 0.00000 0.00040 2.14917 A16 1.66241 0.00019 -0.00062 0.00152 0.00083 1.66324 A17 1.74700 -0.00004 0.03373 0.00647 0.04003 1.78703 A18 1.97459 0.00007 -0.00027 -0.00001 -0.00024 1.97435 A19 2.14875 -0.00007 0.00047 0.00008 0.00038 2.14913 A20 2.15984 0.00000 -0.00021 -0.00008 -0.00014 2.15970 A21 2.10181 0.00001 0.00054 0.00014 0.00074 2.10255 A22 2.18527 0.00005 -0.00106 0.00006 -0.00112 2.18415 A23 1.99609 -0.00006 0.00050 -0.00020 0.00037 1.99646 A24 2.18532 0.00005 -0.00102 0.00010 -0.00105 2.18427 A25 2.10179 0.00001 0.00053 0.00012 0.00073 2.10252 A26 1.99607 -0.00005 0.00048 -0.00022 0.00032 1.99639 D1 -1.86813 0.00000 -0.01399 -0.00212 -0.01601 -1.88414 D2 -1.76196 -0.00002 -0.01245 -0.00160 -0.01418 -1.77613 D3 1.27330 0.00004 -0.01278 -0.00322 -0.01590 1.25740 D4 1.37947 0.00002 -0.01124 -0.00270 -0.01406 1.36541 D5 -3.14155 -0.00004 -0.00120 0.00111 -0.00010 3.14153 D6 -0.00002 0.00000 0.00017 0.00013 0.00028 0.00026 D7 -0.00014 0.00000 0.00014 -0.00010 0.00003 -0.00012 D8 3.14140 0.00004 0.00150 -0.00108 0.00040 -3.14138 D9 2.24667 -0.00007 0.00217 0.00076 0.00272 2.24939 D10 -1.85483 -0.00010 0.01040 0.00281 0.01354 -1.84129 D11 -1.27755 -0.00005 0.01067 0.00258 0.01317 -1.26438 D12 -1.38600 -0.00002 0.00810 0.00179 0.00996 -1.37604 D13 1.86399 -0.00001 0.01190 0.00170 0.01351 1.87751 D14 1.75554 0.00001 0.00933 0.00091 0.01030 1.76585 D15 -2.25493 0.00006 -0.00521 -0.00160 -0.00668 -2.26161 D16 1.85108 0.00009 -0.01139 -0.00308 -0.01475 1.83634 D17 -1.35014 0.00001 0.02169 0.00383 0.02563 -1.32451 D18 1.78819 0.00006 0.01956 0.00481 0.02444 1.81263 D19 0.00764 -0.00007 0.00390 -0.00150 0.00239 0.01003 D20 -3.13722 -0.00002 0.00177 -0.00052 0.00120 -3.13601 D21 -3.13218 -0.00018 0.00405 -0.00133 0.00274 -3.12944 D22 0.00615 -0.00012 0.00192 -0.00036 0.00155 0.00770 D23 -1.80546 -0.00007 -0.02540 -0.00613 -0.03164 -1.83710 D24 1.33159 -0.00002 -0.02786 -0.00534 -0.03334 1.29825 D25 -0.00559 0.00012 -0.00195 0.00038 -0.00156 -0.00715 D26 3.13146 0.00018 -0.00441 0.00117 -0.00326 3.12820 D27 3.13862 0.00002 -0.00154 0.00071 -0.00078 3.13785 D28 -0.00751 0.00007 -0.00400 0.00150 -0.00248 -0.00999 D29 0.02063 0.00001 0.00705 0.00169 0.00873 0.02937 D30 -3.11788 -0.00004 0.00906 0.00077 0.00986 -3.10802 D31 -3.12526 0.00006 0.00472 0.00244 0.00712 -3.11814 D32 0.01942 0.00001 0.00674 0.00152 0.00825 0.02767 Item Value Threshold Converged? Maximum Force 0.000348 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.093509 0.001800 NO RMS Displacement 0.027940 0.001200 NO Predicted change in Energy=-1.151278D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.424536 -0.664674 -0.388184 2 1 0 -1.609796 -1.260877 -0.778499 3 1 0 -3.241093 -1.262279 -0.005936 4 6 0 -2.421626 0.662645 -0.379578 5 1 0 -3.235632 1.258785 0.010325 6 1 0 -1.604383 1.260329 -0.762358 7 6 0 0.900994 1.504201 0.568235 8 1 0 0.187184 1.116125 1.282088 9 1 0 0.915588 2.583515 0.526925 10 6 0 0.892288 -1.501753 0.564513 11 1 0 0.916693 -2.581330 0.537011 12 1 0 0.154384 -1.110971 1.251991 13 6 0 1.692149 -0.734354 -0.180064 14 1 0 2.423504 -1.187438 -0.856646 15 6 0 1.685593 0.734015 -0.189581 16 1 0 2.393866 1.184520 -0.891964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082407 0.000000 3 H 1.081671 1.804989 0.000000 4 C 1.327350 2.125592 2.125198 0.000000 5 H 2.125178 3.100691 2.521123 1.081671 0.000000 6 H 2.125628 2.521264 3.100734 1.082420 1.804998 7 C 4.083860 3.970318 5.013978 3.556174 4.181288 8 H 3.575212 3.622885 4.366795 3.126127 3.654231 9 H 4.748113 4.781322 5.687888 3.955816 4.387985 10 C 3.551008 2.849935 4.179426 4.069146 4.996741 11 H 3.961485 3.139636 4.395665 4.744247 5.680289 12 H 3.088718 2.694010 3.624160 3.527542 4.318528 13 C 4.122531 3.396792 4.964464 4.349087 5.319011 14 H 4.898595 4.034726 5.728610 5.208233 6.225871 15 C 4.346140 3.896923 5.318943 4.112231 4.953161 16 H 5.185587 4.692777 6.206822 4.870714 5.701832 6 7 8 9 10 6 H 0.000000 7 C 2.847256 0.000000 8 H 2.722181 1.081533 0.000000 9 H 3.124631 1.080202 1.803905 0.000000 10 C 3.952600 3.005969 2.804526 4.085506 0.000000 11 H 4.775199 4.085681 3.841679 5.164855 1.080203 12 H 3.574063 2.804296 2.227541 3.841142 1.081591 13 C 3.896787 2.489379 2.797692 3.480106 1.335317 14 H 4.714269 3.404886 3.857683 4.290474 2.112607 15 C 3.380683 1.335315 2.134724 2.127660 2.489307 16 H 4.001067 2.112591 3.098487 2.481076 3.404720 11 12 13 14 15 11 H 0.000000 12 H 1.803958 0.000000 13 C 2.127639 2.134793 0.000000 14 H 2.481067 3.098564 1.094499 0.000000 15 C 3.480037 2.797625 1.468415 2.163671 0.000000 16 H 4.290179 3.857603 2.163628 2.372406 1.094507 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 -2.435213 -0.661489 -0.170436 2 1 0 -1.660687 -1.259155 -0.633587 3 1 0 -3.213934 -1.257633 0.285872 4 6 0 -2.429697 0.665830 -0.163272 5 1 0 -3.203531 1.263432 0.299402 6 1 0 -1.650341 1.262051 -0.620173 7 6 0 0.967225 1.503260 0.473918 8 1 0 0.321630 1.116737 1.250784 9 1 0 0.979438 2.582521 0.430515 10 6 0 0.954077 -1.502680 0.473588 11 1 0 0.974361 -2.582312 0.444881 12 1 0 0.283134 -1.110331 1.225742 13 6 0 1.683050 -0.736982 -0.342119 14 1 0 2.348389 -1.191617 -1.082768 15 6 0 1.677666 0.731388 -0.352250 16 1 0 2.318889 1.180356 -1.117239 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2580294 1.7606803 1.3507167 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 131.5854249366 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: "H:\Computational Lab Y3\Exercise 1\Reactants_jmol_wiki_opt_cl8614.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000140 0.002383 0.000254 Ang= 0.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.712628482369E-01 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000312042 -0.000072978 0.000197086 2 1 0.000258895 0.000157769 -0.000082194 3 1 0.000071086 0.000075288 -0.000071887 4 6 -0.000330632 0.000074105 0.000164525 5 1 0.000073296 -0.000072708 -0.000066497 6 1 0.000281423 -0.000166059 -0.000051578 7 6 -0.000160799 0.000201473 -0.000099263 8 1 -0.000086301 -0.000031474 -0.000080998 9 1 0.000301951 -0.000019382 0.000177260 10 6 -0.000177748 -0.000204959 -0.000139014 11 1 0.000303140 0.000024009 0.000194147 12 1 -0.000088708 0.000035214 -0.000091314 13 6 -0.000012041 -0.000012292 -0.000030302 14 1 -0.000033837 0.000029478 0.000027706 15 6 -0.000033697 0.000011410 -0.000054789 16 1 -0.000053985 -0.000028895 0.000007112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330632 RMS 0.000143568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000266315 RMS 0.000090422 Search for a local minimum. Step number 10 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -1.70D-05 DEPred=-1.15D-06 R= 1.48D+01 TightC=F SS= 1.41D+00 RLast= 1.99D-01 DXNew= 7.5624D-01 5.9663D-01 Trust test= 1.48D+01 RLast= 1.99D-01 DXMaxT set to 5.97D-01 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00027 0.00102 0.00786 0.01333 0.01475 Eigenvalues --- 0.01499 0.02128 0.02172 0.02242 0.02534 Eigenvalues --- 0.03001 0.03156 0.03649 0.05093 0.05481 Eigenvalues --- 0.09318 0.10320 0.12354 0.13346 0.14927 Eigenvalues --- 0.15025 0.16000 0.16000 0.16014 0.16035 Eigenvalues --- 0.16187 0.19773 0.21248 0.34295 0.34394 Eigenvalues --- 0.34586 0.35364 0.35383 0.35839 0.35867 Eigenvalues --- 0.35973 0.35981 0.36436 0.38713 0.56572 Eigenvalues --- 0.57897 0.59977 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.78854534D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.53588 -4.81706 1.29674 2.81284 -1.82840 Iteration 1 RMS(Cart)= 0.02950958 RMS(Int)= 0.00038365 Iteration 2 RMS(Cart)= 0.00050403 RMS(Int)= 0.00014110 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00014110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04545 0.00021 0.00064 0.00012 0.00080 2.04626 R2 2.04406 -0.00012 -0.00138 0.00039 -0.00099 2.04307 R3 2.50833 -0.00003 0.00102 -0.00116 -0.00008 2.50825 R4 5.38560 0.00003 -0.00074 0.00153 0.00081 5.38641 R5 5.09094 -0.00006 -0.09449 -0.01235 -0.10686 4.98408 R6 2.04406 -0.00012 -0.00136 0.00039 -0.00098 2.04309 R7 2.04548 0.00021 0.00063 0.00015 0.00082 2.04629 R8 5.38053 0.00001 -0.00306 0.00058 -0.00245 5.37809 R9 5.14418 -0.00005 -0.08097 -0.01008 -0.09111 5.05307 R10 2.04380 0.00004 0.00034 -0.00014 0.00024 2.04404 R11 2.04129 -0.00002 -0.00011 0.00003 -0.00009 2.04120 R12 2.52338 -0.00001 0.00007 -0.00016 -0.00013 2.52325 R13 2.04129 -0.00002 -0.00010 0.00002 -0.00008 2.04121 R14 2.04391 0.00003 0.00038 -0.00016 0.00027 2.04418 R15 2.52338 -0.00002 0.00007 -0.00017 -0.00014 2.52324 R16 2.06830 -0.00005 -0.00031 0.00009 -0.00022 2.06808 R17 2.77490 0.00000 0.00005 0.00033 0.00032 2.77522 R18 2.06832 -0.00005 -0.00031 0.00010 -0.00021 2.06811 A1 1.97288 0.00006 0.00145 0.00023 0.00149 1.97437 A2 2.15494 -0.00010 -0.00309 0.00012 -0.00258 2.15236 A3 2.15536 0.00004 0.00164 -0.00035 0.00110 2.15646 A4 2.13822 0.00010 0.01287 0.00154 0.01429 2.15251 A5 1.76245 0.00009 0.01178 0.00157 0.01361 1.77606 A6 2.15532 0.00004 0.00163 -0.00037 0.00107 2.15640 A7 2.15499 -0.00010 -0.00302 0.00015 -0.00249 2.15250 A8 1.97288 0.00006 0.00138 0.00022 0.00141 1.97429 A9 2.14885 0.00012 0.01607 0.00222 0.01815 2.16700 A10 1.77426 0.00011 0.01473 0.00219 0.01712 1.79138 A11 1.65048 0.00026 0.00796 0.00053 0.00850 1.65897 A12 1.77461 -0.00010 0.02957 0.00360 0.03305 1.80766 A13 1.97434 0.00008 0.00015 0.00029 0.00060 1.97495 A14 2.15967 -0.00002 0.00013 -0.00023 0.00003 2.15970 A15 2.14917 -0.00006 -0.00028 -0.00006 -0.00063 2.14854 A16 1.66324 0.00027 0.01074 0.00117 0.01189 1.67513 A17 1.78703 -0.00009 0.03299 0.00431 0.03718 1.82421 A18 1.97435 0.00008 0.00014 0.00026 0.00058 1.97493 A19 2.14913 -0.00006 -0.00028 0.00006 -0.00052 2.14861 A20 2.15970 -0.00002 0.00014 -0.00032 -0.00006 2.15964 A21 2.10255 -0.00004 0.00062 -0.00064 -0.00009 2.10246 A22 2.18415 0.00009 0.00024 0.00026 0.00065 2.18480 A23 1.99646 -0.00005 -0.00086 0.00039 -0.00054 1.99592 A24 2.18427 0.00008 0.00032 0.00025 0.00072 2.18498 A25 2.10252 -0.00003 0.00060 -0.00066 -0.00013 2.10239 A26 1.99639 -0.00005 -0.00092 0.00041 -0.00058 1.99581 D1 -1.88414 0.00000 -0.00966 -0.00381 -0.01353 -1.89767 D2 -1.77613 -0.00001 -0.00973 -0.00363 -0.01332 -1.78946 D3 1.25740 0.00006 -0.01049 -0.00197 -0.01254 1.24487 D4 1.36541 0.00005 -0.01056 -0.00180 -0.01233 1.35308 D5 3.14153 -0.00006 0.00093 -0.00197 -0.00103 3.14050 D6 0.00026 -0.00001 0.00031 0.00007 0.00038 0.00064 D7 -0.00012 0.00000 0.00001 0.00005 0.00006 -0.00005 D8 -3.14138 0.00006 -0.00060 0.00209 0.00147 -3.13991 D9 2.24939 -0.00004 -0.00177 0.00057 -0.00171 2.24767 D10 -1.84129 -0.00004 0.01089 0.00219 0.01312 -1.82817 D11 -1.26438 -0.00006 0.00790 0.00121 0.00916 -1.25522 D12 -1.37604 -0.00006 0.00632 0.00084 0.00717 -1.36887 D13 1.87751 -0.00001 0.00734 0.00307 0.01043 1.88794 D14 1.76585 -0.00001 0.00576 0.00269 0.00845 1.77430 D15 -2.26161 0.00003 -0.00263 -0.00119 -0.00334 -2.26495 D16 1.83634 0.00004 -0.01202 -0.00216 -0.01422 1.82212 D17 -1.32451 0.00001 0.02256 0.00269 0.02528 -1.29923 D18 1.81263 0.00008 0.02633 0.00283 0.02914 1.84178 D19 0.01003 -0.00009 -0.00504 -0.00130 -0.00627 0.00376 D20 -3.13601 -0.00002 -0.00127 -0.00116 -0.00241 -3.13842 D21 -3.12944 -0.00022 -0.00888 -0.00054 -0.00933 -3.13877 D22 0.00770 -0.00015 -0.00512 -0.00040 -0.00547 0.00223 D23 -1.83710 -0.00009 -0.03335 -0.00415 -0.03748 -1.87458 D24 1.29825 -0.00002 -0.02999 -0.00412 -0.03413 1.26412 D25 -0.00715 0.00015 0.00477 0.00050 0.00522 -0.00193 D26 3.12820 0.00022 0.00813 0.00054 0.00857 3.13677 D27 3.13785 0.00002 0.00141 0.00125 0.00266 3.14051 D28 -0.00999 0.00009 0.00477 0.00129 0.00601 -0.00398 D29 0.02937 0.00002 0.00817 0.00156 0.00975 0.03911 D30 -3.10802 -0.00005 0.00460 0.00144 0.00609 -3.10193 D31 -3.11814 0.00008 0.01136 0.00160 0.01292 -3.10522 D32 0.02767 0.00001 0.00779 0.00147 0.00926 0.03693 Item Value Threshold Converged? Maximum Force 0.000266 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.098207 0.001800 NO RMS Displacement 0.029338 0.001200 NO Predicted change in Energy=-1.997613D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.445461 -0.665169 -0.374941 2 1 0 -1.627966 -1.259148 -0.764064 3 1 0 -3.263689 -1.263559 0.000973 4 6 0 -2.441206 0.662080 -0.363001 5 1 0 -3.255662 1.258793 0.023638 6 1 0 -1.620203 1.257853 -0.741915 7 6 0 0.903778 1.505501 0.549476 8 1 0 0.167900 1.118499 1.241361 9 1 0 0.924657 2.584782 0.511327 10 6 0 0.892710 -1.502153 0.544261 11 1 0 0.925807 -2.581636 0.525068 12 1 0 0.126120 -1.111687 1.200022 13 6 0 1.717223 -0.734369 -0.172367 14 1 0 2.475337 -1.187074 -0.818891 15 6 0 1.708717 0.734133 -0.185339 16 1 0 2.437114 1.183611 -0.867328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082832 0.000000 3 H 1.081147 1.805793 0.000000 4 C 1.327310 2.124459 2.125333 0.000000 5 H 2.125306 3.099983 2.522467 1.081155 0.000000 6 H 2.124556 2.517111 3.100072 1.082852 1.805769 7 C 4.096798 3.972203 5.033520 3.568318 4.199799 8 H 3.552965 3.591666 4.357587 3.096729 3.636387 9 H 4.765013 4.787307 5.710730 3.973697 4.412614 10 C 3.562142 2.850363 4.198540 4.077011 5.010275 11 H 3.980993 3.151601 4.423107 4.758900 5.699562 12 H 3.048427 2.637460 3.598831 3.490050 4.294125 13 C 4.168184 3.437410 5.011943 4.390780 5.361036 14 H 4.968272 4.104302 5.797796 5.272533 6.287804 15 C 4.387617 3.929573 5.361930 4.154349 4.996398 16 H 5.244042 4.743692 6.264323 4.931972 5.762567 6 7 8 9 10 6 H 0.000000 7 C 2.845962 0.000000 8 H 2.673970 1.081661 0.000000 9 H 3.131720 1.080157 1.804333 0.000000 10 C 3.947988 3.007679 2.806975 4.087193 0.000000 11 H 4.777979 4.087269 3.844281 5.166436 1.080161 12 H 3.526398 2.806713 2.230961 3.843937 1.081733 13 C 3.928326 2.489933 2.798597 3.480282 1.335241 14 H 4.770434 3.404730 3.858053 4.289638 2.112384 15 C 3.415518 1.335248 2.134789 2.127203 2.489811 16 H 4.059934 2.112360 3.098409 2.480221 3.404570 11 12 13 14 15 11 H 0.000000 12 H 1.804386 0.000000 13 C 2.127240 2.134814 0.000000 14 H 2.480337 3.098470 1.094382 0.000000 15 C 3.480223 2.798373 1.468584 2.163362 0.000000 16 H 4.289511 3.857853 2.163299 2.371489 1.094396 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 -2.455333 -0.660752 -0.170901 2 1 0 -1.675328 -1.256753 -0.627955 3 1 0 -3.239453 -1.257128 0.274487 4 6 0 -2.447565 0.666498 -0.160962 5 1 0 -3.224750 1.265225 0.293354 6 1 0 -1.660942 1.260249 -0.609574 7 6 0 0.964914 1.504223 0.460405 8 1 0 0.290327 1.119397 1.213288 9 1 0 0.984484 2.583420 0.419312 10 6 0 0.947760 -1.503407 0.459769 11 1 0 0.977051 -2.582973 0.439104 12 1 0 0.240945 -1.110743 1.178360 13 6 0 1.709255 -0.738002 -0.325821 14 1 0 2.408299 -1.192879 -1.034409 15 6 0 1.702440 0.730500 -0.339779 16 1 0 2.370542 1.177827 -1.082236 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2910548 1.7364173 1.3326991 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 131.4409695203 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: "H:\Computational Lab Y3\Exercise 1\Reactants_jmol_wiki_opt_cl8614.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000139 0.001756 0.000249 Ang= 0.20 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) = 0.712422820482E-01 A.U. after 12 cycles NFock= 11 Conv=0.67D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022163 -0.000073539 0.000006044 2 1 0.000041700 0.000061829 -0.000016022 3 1 -0.000060309 -0.000051743 0.000022176 4 6 -0.000016008 0.000086545 -0.000045801 5 1 -0.000058806 0.000051967 0.000026364 6 1 0.000082449 -0.000081264 0.000040070 7 6 -0.000111701 0.000125196 0.000051495 8 1 -0.000001971 -0.000000011 -0.000061174 9 1 0.000111856 0.000012538 0.000068099 10 6 -0.000147517 -0.000134458 0.000001361 11 1 0.000129171 -0.000005420 0.000087062 12 1 -0.000013388 0.000004509 -0.000066876 13 6 0.000007072 0.000167437 -0.000011897 14 1 0.000024692 -0.000014336 -0.000010514 15 6 -0.000011254 -0.000166673 -0.000056340 16 1 0.000001851 0.000017424 -0.000034047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000167437 RMS 0.000069616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000116888 RMS 0.000043013 Search for a local minimum. Step number 11 out of a maximum of 86 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 7 8 9 10 11 DE= -2.06D-05 DEPred=-2.00D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.72D-01 DXNew= 1.0034D+00 5.1596D-01 Trust test= 1.03D+00 RLast= 1.72D-01 DXMaxT set to 5.97D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00037 0.00110 0.00776 0.01233 0.01336 Eigenvalues --- 0.01482 0.02112 0.02141 0.02200 0.02247 Eigenvalues --- 0.02546 0.03001 0.03327 0.03962 0.05309 Eigenvalues --- 0.06451 0.10255 0.12476 0.12910 0.14806 Eigenvalues --- 0.14913 0.16000 0.16000 0.16010 0.16026 Eigenvalues --- 0.16195 0.17411 0.21292 0.34295 0.34401 Eigenvalues --- 0.34576 0.35330 0.35399 0.35832 0.35867 Eigenvalues --- 0.35973 0.35985 0.36675 0.38854 0.56573 Eigenvalues --- 0.57942 0.60075 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-6.38665272D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.48320 0.01549 -1.47806 1.80024 -0.82086 Iteration 1 RMS(Cart)= 0.01722209 RMS(Int)= 0.00017769 Iteration 2 RMS(Cart)= 0.00016841 RMS(Int)= 0.00012955 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00012955 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04626 0.00004 0.00031 -0.00009 0.00025 2.04650 R2 2.04307 0.00008 -0.00052 0.00049 -0.00003 2.04304 R3 2.50825 0.00011 0.00010 0.00013 0.00027 2.50852 R4 5.38641 0.00002 0.00756 -0.00149 0.00599 5.39240 R5 4.98408 -0.00002 -0.05520 -0.00315 -0.05827 4.92581 R6 2.04309 0.00008 -0.00052 0.00049 -0.00002 2.04306 R7 2.04629 0.00003 0.00031 -0.00007 0.00025 2.04654 R8 5.37809 0.00000 0.00573 -0.00253 0.00315 5.38124 R9 5.05307 -0.00002 -0.04646 -0.00177 -0.04819 5.00488 R10 2.04404 -0.00003 0.00012 -0.00018 -0.00002 2.04402 R11 2.04120 0.00001 0.00002 0.00002 0.00004 2.04124 R12 2.52325 0.00008 0.00009 -0.00001 0.00005 2.52330 R13 2.04121 0.00001 0.00002 0.00001 0.00003 2.04124 R14 2.04418 -0.00002 0.00014 -0.00018 0.00003 2.04421 R15 2.52324 0.00009 0.00007 0.00000 0.00007 2.52331 R16 2.06808 0.00003 0.00002 0.00009 0.00011 2.06819 R17 2.77522 -0.00007 0.00021 -0.00041 -0.00024 2.77499 R18 2.06811 0.00003 0.00003 0.00009 0.00012 2.06823 A1 1.97437 0.00001 0.00078 -0.00012 0.00066 1.97503 A2 2.15236 -0.00003 -0.00130 0.00003 -0.00126 2.15110 A3 2.15646 0.00002 0.00052 0.00008 0.00060 2.15705 A4 2.15251 0.00003 0.00802 -0.00007 0.00768 2.16019 A5 1.77606 0.00003 0.00814 -0.00015 0.00825 1.78431 A6 2.15640 0.00003 0.00051 0.00008 0.00059 2.15698 A7 2.15250 -0.00004 -0.00125 0.00004 -0.00122 2.15128 A8 1.97429 0.00001 0.00074 -0.00012 0.00063 1.97492 A9 2.16700 0.00006 0.01017 0.00044 0.01036 2.17736 A10 1.79138 0.00006 0.01007 0.00029 0.01047 1.80185 A11 1.65897 0.00010 0.00551 -0.00004 0.00543 1.66441 A12 1.80766 -0.00005 0.01891 -0.00027 0.01842 1.82608 A13 1.97495 0.00003 0.00030 0.00013 0.00049 1.97543 A14 2.15970 -0.00002 0.00012 -0.00017 0.00008 2.15978 A15 2.14854 -0.00001 -0.00042 0.00003 -0.00057 2.14797 A16 1.67513 0.00012 0.00737 0.00043 0.00769 1.68282 A17 1.82421 -0.00005 0.02119 0.00023 0.02119 1.84539 A18 1.97493 0.00003 0.00029 0.00011 0.00049 1.97542 A19 2.14861 -0.00002 -0.00036 0.00006 -0.00060 2.14802 A20 2.15964 -0.00001 0.00007 -0.00017 0.00011 2.15975 A21 2.10246 -0.00003 -0.00010 -0.00016 -0.00022 2.10224 A22 2.18480 0.00006 0.00061 0.00007 0.00058 2.18538 A23 1.99592 -0.00003 -0.00050 0.00009 -0.00036 1.99556 A24 2.18498 0.00004 0.00065 -0.00001 0.00052 2.18550 A25 2.10239 -0.00003 -0.00012 -0.00016 -0.00022 2.10217 A26 1.99581 -0.00001 -0.00052 0.00017 -0.00030 1.99551 D1 -1.89767 0.00000 -0.00718 -0.00074 -0.00782 -1.90549 D2 -1.78946 0.00000 -0.00700 -0.00073 -0.00789 -1.79735 D3 1.24487 0.00002 -0.00717 -0.00055 -0.00764 1.23723 D4 1.35308 0.00002 -0.00700 -0.00054 -0.00770 1.34538 D5 3.14050 -0.00002 -0.00002 -0.00019 -0.00020 3.14030 D6 0.00064 -0.00001 0.00019 0.00004 0.00019 0.00083 D7 -0.00005 0.00000 -0.00001 0.00003 0.00001 -0.00005 D8 -3.13991 0.00001 0.00020 0.00025 0.00040 -3.13952 D9 2.24767 -0.00001 -0.00062 -0.00002 -0.00102 2.24666 D10 -1.82817 0.00000 0.00801 0.00029 0.00870 -1.81947 D11 -1.25522 -0.00002 0.00533 -0.00012 0.00515 -1.25007 D12 -1.36887 -0.00002 0.00413 -0.00015 0.00409 -1.36478 D13 1.88794 -0.00001 0.00551 0.00008 0.00550 1.89344 D14 1.77430 -0.00001 0.00431 0.00005 0.00445 1.77874 D15 -2.26495 0.00000 -0.00225 -0.00009 -0.00210 -2.26705 D16 1.82212 -0.00001 -0.00861 -0.00004 -0.00897 1.81314 D17 -1.29923 0.00000 0.01452 -0.00054 0.01414 -1.28509 D18 1.84178 0.00003 0.01713 -0.00032 0.01691 1.85869 D19 0.00376 -0.00004 -0.00412 -0.00038 -0.00451 -0.00075 D20 -3.13842 -0.00001 -0.00152 -0.00016 -0.00174 -3.14016 D21 -3.13877 -0.00008 -0.00609 -0.00030 -0.00634 3.13807 D22 0.00223 -0.00005 -0.00349 -0.00008 -0.00357 -0.00134 D23 -1.87458 -0.00004 -0.02177 -0.00062 -0.02253 -1.89711 D24 1.26412 -0.00001 -0.01946 -0.00053 -0.02018 1.24394 D25 -0.00193 0.00007 0.00335 0.00014 0.00350 0.00157 D26 3.13677 0.00009 0.00566 0.00023 0.00585 -3.14057 D27 3.14051 0.00002 0.00166 0.00030 0.00204 -3.14063 D28 -0.00398 0.00004 0.00397 0.00038 0.00439 0.00042 D29 0.03911 0.00003 0.00541 0.00110 0.00650 0.04562 D30 -3.10193 -0.00001 0.00294 0.00090 0.00388 -3.09804 D31 -3.10522 0.00005 0.00759 0.00118 0.00872 -3.09649 D32 0.03693 0.00002 0.00513 0.00098 0.00610 0.04304 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.058669 0.001800 NO RMS Displacement 0.017167 0.001200 NO Predicted change in Energy=-3.830851D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.458705 -0.665564 -0.367986 2 1 0 -1.640084 -1.258498 -0.756698 3 1 0 -3.277953 -1.264435 0.004879 4 6 0 -2.453407 0.661801 -0.353860 5 1 0 -3.267947 1.259064 0.031720 6 1 0 -1.630445 1.256503 -0.730576 7 6 0 0.906276 1.506380 0.538914 8 1 0 0.158120 1.120246 1.217977 9 1 0 0.931337 2.585668 0.502879 10 6 0 0.893796 -1.502487 0.532711 11 1 0 0.932762 -2.581873 0.519112 12 1 0 0.110632 -1.112614 1.168976 13 6 0 1.731865 -0.734220 -0.167557 14 1 0 2.505275 -1.186703 -0.795964 15 6 0 1.722087 0.734127 -0.182913 16 1 0 2.461569 1.183062 -0.853334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082963 0.000000 3 H 1.081130 1.806281 0.000000 4 C 1.327451 2.123988 2.125783 0.000000 5 H 2.125754 3.099945 2.523661 1.081142 0.000000 6 H 2.124107 2.515155 3.100049 1.082983 1.806244 7 C 4.106447 3.975815 5.046819 3.577405 4.212191 8 H 3.542904 3.576492 4.354871 3.082355 3.628279 9 H 4.777165 4.793365 5.726205 3.986447 4.428979 10 C 3.570848 2.853533 4.211741 4.083371 5.019687 11 H 3.995151 3.162048 4.441870 4.769659 5.712820 12 H 3.027144 2.606627 3.586179 3.470140 4.281706 13 C 4.195922 3.462945 5.040748 4.415890 5.386187 14 H 5.009576 4.146167 5.838932 5.310458 6.324313 15 C 4.412755 3.950187 5.387942 4.179618 5.022158 16 H 5.278454 4.774318 6.298324 4.967714 5.797970 6 7 8 9 10 6 H 0.000000 7 C 2.847629 0.000000 8 H 2.648468 1.081649 0.000000 9 H 3.138601 1.080180 1.804631 0.000000 10 C 3.947114 3.008899 2.808832 4.088436 0.000000 11 H 4.781724 4.088387 3.846319 5.167567 1.080175 12 H 3.500337 2.808765 2.233902 3.846366 1.081748 13 C 3.947796 2.490178 2.799182 3.480228 1.335279 14 H 4.803927 3.404614 3.858382 4.288946 2.112336 15 C 3.436900 1.335274 2.134847 2.126922 2.490105 16 H 4.094513 2.112303 3.098411 2.479562 3.404586 11 12 13 14 15 11 H 0.000000 12 H 1.804700 0.000000 13 C 2.126947 2.134923 0.000000 14 H 2.479662 3.098515 1.094441 0.000000 15 C 3.480191 2.799079 1.468460 2.163054 0.000000 16 H 4.289009 3.858338 2.163037 2.370862 1.094459 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 -2.468271 -0.660368 -0.170899 2 1 0 -1.685795 -1.255667 -0.624946 3 1 0 -3.255310 -1.256887 0.269075 4 6 0 -2.458894 0.666998 -0.159113 5 1 0 -3.237551 1.266613 0.291471 6 1 0 -1.668480 1.259335 -0.603224 7 6 0 0.964813 1.504873 0.452461 8 1 0 0.274338 1.121295 1.191431 9 1 0 0.989202 2.584055 0.412974 10 6 0 0.945218 -1.503962 0.451515 11 1 0 0.980547 -2.583452 0.436259 12 1 0 0.218040 -1.111506 1.149634 13 6 0 1.724396 -0.738488 -0.316534 14 1 0 2.442363 -1.193522 -1.005931 15 6 0 1.716628 0.729858 -0.333085 16 1 0 2.399310 1.176267 -1.062815 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3094778 1.7212099 1.3216317 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 131.3429814055 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: "H:\Computational Lab Y3\Exercise 1\Reactants_jmol_wiki_opt_cl8614.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000077 0.000861 0.000154 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.712382007431E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000087612 0.000113566 -0.000012130 2 1 -0.000052783 0.000003913 -0.000006543 3 1 -0.000039653 -0.000026426 0.000016638 4 6 0.000037962 -0.000096723 -0.000080216 5 1 -0.000038145 0.000025511 0.000019915 6 1 -0.000000053 -0.000027174 0.000063804 7 6 -0.000016190 0.000075877 0.000069034 8 1 0.000032061 0.000006911 -0.000019740 9 1 -0.000015526 0.000010146 -0.000004616 10 6 -0.000052894 -0.000068846 0.000003232 11 1 0.000009150 -0.000009347 0.000017177 12 1 0.000027629 -0.000001027 -0.000030364 13 6 0.000002683 0.000076408 0.000023777 14 1 0.000023496 -0.000024106 0.000003759 15 6 -0.000002459 -0.000082566 -0.000040456 16 1 -0.000002889 0.000023883 -0.000023270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113566 RMS 0.000043327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082137 RMS 0.000023053 Search for a local minimum. Step number 12 out of a maximum of 86 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 9 10 11 12 DE= -4.08D-06 DEPred=-3.83D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 9.59D-02 DXNew= 1.0034D+00 2.8783D-01 Trust test= 1.07D+00 RLast= 9.59D-02 DXMaxT set to 5.97D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00037 0.00108 0.00770 0.01120 0.01342 Eigenvalues --- 0.01489 0.01945 0.02143 0.02206 0.02265 Eigenvalues --- 0.02542 0.02999 0.03341 0.03874 0.05229 Eigenvalues --- 0.06204 0.10220 0.12539 0.12917 0.14750 Eigenvalues --- 0.14904 0.16000 0.16000 0.16014 0.16043 Eigenvalues --- 0.16197 0.17324 0.21312 0.34295 0.34401 Eigenvalues --- 0.34572 0.35297 0.35394 0.35834 0.35867 Eigenvalues --- 0.35973 0.35982 0.36403 0.39020 0.56573 Eigenvalues --- 0.58026 0.60476 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-8.16210627D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.19150 -0.14587 -0.24083 0.42527 -0.23007 Iteration 1 RMS(Cart)= 0.00434382 RMS(Int)= 0.00005002 Iteration 2 RMS(Cart)= 0.00001133 RMS(Int)= 0.00004936 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004936 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04650 -0.00003 -0.00005 -0.00003 -0.00007 2.04643 R2 2.04304 0.00005 0.00010 0.00007 0.00017 2.04321 R3 2.50852 -0.00008 -0.00004 -0.00009 -0.00013 2.50839 R4 5.39240 0.00001 0.00226 -0.00045 0.00177 5.39416 R5 4.92581 0.00000 -0.01260 -0.00207 -0.01464 4.91118 R6 2.04306 0.00005 0.00010 0.00006 0.00017 2.04323 R7 2.04654 -0.00003 -0.00004 0.00000 -0.00005 2.04649 R8 5.38124 -0.00002 0.00168 -0.00155 0.00010 5.38134 R9 5.00488 0.00001 -0.01037 -0.00072 -0.01105 4.99383 R10 2.04402 -0.00003 -0.00003 -0.00005 -0.00007 2.04395 R11 2.04124 0.00001 0.00002 0.00002 0.00004 2.04128 R12 2.52330 0.00007 -0.00003 0.00017 0.00014 2.52344 R13 2.04124 0.00001 0.00001 0.00002 0.00003 2.04127 R14 2.04421 -0.00004 -0.00002 -0.00009 -0.00009 2.04412 R15 2.52331 0.00005 -0.00003 0.00012 0.00010 2.52341 R16 2.06819 0.00002 0.00005 0.00004 0.00009 2.06828 R17 2.77499 0.00002 -0.00007 0.00010 0.00003 2.77502 R18 2.06823 0.00002 0.00005 0.00003 0.00008 2.06831 A1 1.97503 -0.00001 -0.00001 -0.00001 0.00003 1.97506 A2 2.15110 0.00002 0.00006 0.00002 -0.00002 2.15108 A3 2.15705 -0.00001 -0.00005 -0.00001 -0.00001 2.15705 A4 2.16019 -0.00001 0.00194 -0.00008 0.00177 2.16196 A5 1.78431 0.00000 0.00210 -0.00009 0.00205 1.78635 A6 2.15698 -0.00001 -0.00005 -0.00003 -0.00002 2.15696 A7 2.15128 0.00001 0.00006 0.00004 0.00000 2.15128 A8 1.97492 0.00000 -0.00001 -0.00002 0.00002 1.97494 A9 2.17736 0.00003 0.00252 0.00045 0.00290 2.18026 A10 1.80185 0.00004 0.00260 0.00036 0.00297 1.80482 A11 1.66441 0.00000 0.00042 -0.00019 0.00022 1.66463 A12 1.82608 -0.00003 0.00492 -0.00020 0.00465 1.83072 A13 1.97543 0.00000 0.00009 0.00000 0.00006 1.97550 A14 2.15978 -0.00003 0.00002 -0.00010 -0.00006 2.15972 A15 2.14797 0.00003 -0.00010 0.00010 -0.00001 2.14797 A16 1.68282 0.00002 0.00093 0.00030 0.00120 1.68402 A17 1.84539 -0.00002 0.00553 0.00032 0.00577 1.85116 A18 1.97542 0.00000 0.00009 -0.00002 0.00005 1.97547 A19 2.14802 0.00002 -0.00011 0.00019 0.00004 2.14806 A20 2.15975 -0.00002 0.00002 -0.00017 -0.00009 2.15966 A21 2.10224 -0.00003 -0.00009 -0.00015 -0.00020 2.10204 A22 2.18538 0.00002 0.00011 0.00016 0.00019 2.18557 A23 1.99556 0.00000 -0.00002 -0.00001 0.00001 1.99557 A24 2.18550 0.00001 0.00010 0.00013 0.00014 2.18564 A25 2.10217 -0.00002 -0.00010 -0.00013 -0.00018 2.10198 A26 1.99551 0.00001 0.00000 0.00000 0.00005 1.99556 D1 -1.90549 -0.00001 -0.00241 -0.00032 -0.00267 -1.90816 D2 -1.79735 -0.00001 -0.00220 -0.00032 -0.00260 -1.79995 D3 1.23723 0.00000 -0.00227 -0.00040 -0.00261 1.23462 D4 1.34538 0.00000 -0.00206 -0.00040 -0.00255 1.34283 D5 3.14030 -0.00001 -0.00015 0.00008 -0.00007 3.14023 D6 0.00083 -0.00002 0.00002 0.00007 0.00007 0.00091 D7 -0.00005 0.00000 0.00000 0.00000 -0.00001 -0.00006 D8 -3.13952 -0.00001 0.00017 -0.00002 0.00013 -3.13938 D9 2.24666 0.00000 0.00040 -0.00009 0.00028 2.24694 D10 -1.81947 0.00002 0.00241 0.00036 0.00292 -1.81656 D11 -1.25007 -0.00001 0.00175 -0.00031 0.00140 -1.24867 D12 -1.36478 -0.00001 0.00134 -0.00041 0.00098 -1.36379 D13 1.89344 -0.00001 0.00191 -0.00033 0.00153 1.89498 D14 1.77874 -0.00001 0.00149 -0.00043 0.00111 1.77985 D15 -2.26705 -0.00001 -0.00101 -0.00021 -0.00125 -2.26829 D16 1.81314 -0.00003 -0.00246 -0.00018 -0.00277 1.81038 D17 -1.28509 0.00000 0.00356 -0.00029 0.00333 -1.28176 D18 1.85869 0.00000 0.00380 -0.00031 0.00354 1.86223 D19 -0.00075 0.00000 -0.00036 0.00000 -0.00037 -0.00112 D20 -3.14016 0.00000 -0.00012 -0.00001 -0.00016 -3.14032 D21 3.13807 0.00001 -0.00053 0.00005 -0.00048 3.13760 D22 -0.00134 0.00001 -0.00029 0.00004 -0.00027 -0.00160 D23 -1.89711 -0.00001 -0.00499 -0.00071 -0.00578 -1.90289 D24 1.24394 -0.00002 -0.00484 -0.00083 -0.00575 1.23818 D25 0.00157 0.00001 0.00031 0.00002 0.00034 0.00192 D26 -3.14057 0.00000 0.00046 -0.00009 0.00037 -3.14020 D27 -3.14063 0.00001 0.00020 0.00008 0.00032 -3.14031 D28 0.00042 0.00000 0.00035 -0.00003 0.00034 0.00076 D29 0.04562 0.00003 0.00140 0.00116 0.00256 0.04817 D30 -3.09804 0.00003 0.00117 0.00118 0.00236 -3.09568 D31 -3.09649 0.00002 0.00154 0.00106 0.00258 -3.09391 D32 0.04304 0.00002 0.00131 0.00107 0.00238 0.04542 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.015318 0.001800 NO RMS Displacement 0.004340 0.001200 NO Predicted change in Energy=-1.849788D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.461960 -0.665647 -0.366400 2 1 0 -1.643321 -1.258628 -0.754894 3 1 0 -3.281812 -1.264462 0.005485 4 6 0 -2.456133 0.661638 -0.351429 5 1 0 -3.270812 1.259017 0.033929 6 1 0 -1.632712 1.256232 -0.727232 7 6 0 0.906972 1.506716 0.536321 8 1 0 0.156474 1.120777 1.212845 9 1 0 0.932113 2.586009 0.499927 10 6 0 0.894036 -1.502638 0.529731 11 1 0 0.933888 -2.582022 0.517165 12 1 0 0.106760 -1.112849 1.160870 13 6 0 1.735822 -0.734183 -0.165959 14 1 0 2.513182 -1.186730 -0.789512 15 6 0 1.725492 0.734166 -0.182249 16 1 0 2.467188 1.183063 -0.850319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082924 0.000000 3 H 1.081220 1.806340 0.000000 4 C 1.327382 2.123881 2.125793 0.000000 5 H 2.125755 3.099920 2.523663 1.081232 0.000000 6 H 2.124022 2.515034 3.100049 1.082955 1.806307 7 C 4.108986 3.977229 5.050458 3.579487 4.215166 8 H 3.541401 3.573910 4.355330 3.079526 3.627016 9 H 4.779489 4.794650 5.729552 3.988511 4.432001 10 C 3.572997 2.854467 4.215361 4.084625 5.021803 11 H 3.998120 3.164098 4.446337 4.771586 5.715470 12 H 3.021732 2.598882 3.583340 3.464719 4.278287 13 C 4.203123 3.469941 5.048489 4.422127 5.392512 14 H 5.020218 4.157269 5.849788 5.320007 6.333586 15 C 4.419066 3.955762 5.394707 4.185675 5.028445 16 H 5.286625 4.781971 6.306646 4.975929 5.806230 6 7 8 9 10 6 H 0.000000 7 C 2.847683 0.000000 8 H 2.642619 1.081610 0.000000 9 H 3.138877 1.080199 1.804653 0.000000 10 C 3.946615 3.009389 2.809439 4.088933 0.000000 11 H 4.782066 4.088871 3.846955 5.168060 1.080193 12 H 3.493313 2.809363 2.234784 3.847025 1.081699 13 C 3.952695 2.490345 2.799342 3.480377 1.335332 14 H 4.812523 3.404760 3.858509 4.289054 2.112305 15 C 3.441961 1.335347 2.134848 2.127002 2.490286 16 H 4.102400 2.112296 3.098374 2.479491 3.404751 11 12 13 14 15 11 H 0.000000 12 H 1.804706 0.000000 13 C 2.127032 2.134878 0.000000 14 H 2.479600 3.098437 1.094489 0.000000 15 C 3.480362 2.799237 1.468476 2.163114 0.000000 16 H 4.289159 3.858459 2.163117 2.371019 1.094504 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 -2.471582 -0.660175 -0.170994 2 1 0 -1.688783 -1.255644 -0.624167 3 1 0 -3.259716 -1.256516 0.267479 4 6 0 -2.461469 0.667110 -0.158504 5 1 0 -3.240567 1.266963 0.291213 6 1 0 -1.670108 1.259215 -0.601167 7 6 0 0.964853 1.505128 0.450406 8 1 0 0.271215 1.121883 1.186524 9 1 0 0.989446 2.584309 0.410491 10 6 0 0.944431 -1.504191 0.449326 11 1 0 0.980617 -2.583685 0.435138 12 1 0 0.212234 -1.111680 1.142071 13 6 0 1.728377 -0.738679 -0.313911 14 1 0 2.451166 -1.193914 -0.998193 15 6 0 1.720163 0.729669 -0.331466 16 1 0 2.405865 1.175904 -1.058531 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3139586 1.7174925 1.3188803 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 131.3180343066 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: "H:\Computational Lab Y3\Exercise 1\Reactants_jmol_wiki_opt_cl8614.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000028 0.000211 0.000054 Ang= 0.03 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) = 0.712378811550E-01 A.U. after 10 cycles NFock= 9 Conv=0.67D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046287 0.000013920 0.000007664 2 1 -0.000045317 -0.000016435 -0.000018918 3 1 -0.000007530 -0.000006549 0.000003821 4 6 -0.000005337 0.000006208 -0.000064767 5 1 -0.000006203 0.000006711 0.000007064 6 1 0.000007770 -0.000011716 0.000058327 7 6 0.000049479 0.000009797 0.000014087 8 1 0.000026189 0.000002616 -0.000000005 9 1 -0.000019708 -0.000005004 -0.000012674 10 6 0.000000767 -0.000012626 -0.000039523 11 1 0.000007186 0.000005115 0.000007230 12 1 0.000012340 0.000005296 -0.000004840 13 6 -0.000020814 0.000036929 0.000040862 14 1 0.000016207 -0.000004547 0.000016406 15 6 -0.000048835 -0.000033564 -0.000002958 16 1 -0.000012480 0.000003849 -0.000011775 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064767 RMS 0.000023761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032024 RMS 0.000013161 Search for a local minimum. Step number 13 out of a maximum of 86 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 9 10 11 12 13 DE= -3.20D-07 DEPred=-1.85D-07 R= 1.73D+00 Trust test= 1.73D+00 RLast= 2.42D-02 DXMaxT set to 5.97D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00027 0.00101 0.00754 0.00919 0.01329 Eigenvalues --- 0.01418 0.01853 0.02133 0.02169 0.02227 Eigenvalues --- 0.02574 0.02994 0.03319 0.03851 0.04696 Eigenvalues --- 0.06136 0.09997 0.12365 0.12850 0.14758 Eigenvalues --- 0.14900 0.15885 0.16000 0.16000 0.16018 Eigenvalues --- 0.16184 0.17301 0.21235 0.34287 0.34345 Eigenvalues --- 0.34579 0.34914 0.35292 0.35522 0.35867 Eigenvalues --- 0.35973 0.35979 0.36709 0.38277 0.56585 Eigenvalues --- 0.60496 0.64340 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-6.17336466D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.82899 -0.69647 -0.20675 0.03258 0.04166 Iteration 1 RMS(Cart)= 0.00408048 RMS(Int)= 0.00003320 Iteration 2 RMS(Cart)= 0.00000941 RMS(Int)= 0.00003237 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04643 -0.00001 -0.00012 -0.00004 -0.00016 2.04626 R2 2.04321 0.00001 0.00023 0.00002 0.00024 2.04345 R3 2.50839 0.00000 -0.00008 0.00000 -0.00009 2.50830 R4 5.39416 0.00001 0.00353 0.00210 0.00566 5.39982 R5 4.91118 0.00001 -0.00670 -0.00358 -0.01031 4.90087 R6 2.04323 0.00001 0.00022 0.00002 0.00024 2.04348 R7 2.04649 -0.00002 -0.00010 -0.00002 -0.00012 2.04636 R8 5.38134 -0.00002 0.00210 0.00009 0.00222 5.38356 R9 4.99383 0.00002 -0.00420 -0.00087 -0.00509 4.98874 R10 2.04395 -0.00001 -0.00010 -0.00003 -0.00013 2.04382 R11 2.04128 -0.00001 0.00005 -0.00003 0.00002 2.04130 R12 2.52344 -0.00003 0.00013 -0.00009 0.00004 2.52348 R13 2.04127 0.00000 0.00004 -0.00003 0.00001 2.04128 R14 2.04412 -0.00001 -0.00011 -0.00004 -0.00016 2.04395 R15 2.52341 -0.00002 0.00010 -0.00009 0.00001 2.52342 R16 2.06828 0.00000 0.00012 0.00000 0.00013 2.06841 R17 2.77502 -0.00002 -0.00004 -0.00012 -0.00015 2.77486 R18 2.06831 0.00000 0.00012 -0.00002 0.00010 2.06841 A1 1.97506 0.00000 -0.00001 -0.00008 -0.00009 1.97496 A2 2.15108 0.00001 0.00004 0.00015 0.00021 2.15129 A3 2.15705 0.00000 -0.00003 -0.00008 -0.00012 2.15693 A4 2.16196 -0.00002 0.00077 0.00022 0.00104 2.16301 A5 1.78635 -0.00001 0.00128 0.00045 0.00169 1.78804 A6 2.15696 0.00000 -0.00004 -0.00009 -0.00014 2.15682 A7 2.15128 0.00000 0.00005 0.00017 0.00025 2.15153 A8 1.97494 0.00000 -0.00001 -0.00009 -0.00011 1.97483 A9 2.18026 0.00003 0.00164 0.00125 0.00293 2.18319 A10 1.80482 0.00003 0.00193 0.00130 0.00321 1.80803 A11 1.66463 -0.00001 0.00038 -0.00045 -0.00006 1.66457 A12 1.83072 -0.00002 0.00233 0.00095 0.00333 1.83406 A13 1.97550 0.00000 0.00008 0.00006 0.00014 1.97563 A14 2.15972 -0.00002 -0.00003 -0.00006 -0.00012 2.15959 A15 2.14797 0.00002 -0.00005 0.00000 -0.00001 2.14796 A16 1.68402 0.00001 0.00110 0.00046 0.00159 1.68561 A17 1.85116 -0.00001 0.00316 0.00193 0.00515 1.85631 A18 1.97547 0.00000 0.00008 0.00003 0.00009 1.97556 A19 2.14806 0.00001 -0.00002 0.00008 0.00011 2.14817 A20 2.15966 -0.00001 -0.00005 -0.00011 -0.00021 2.15945 A21 2.10204 -0.00001 -0.00022 -0.00009 -0.00032 2.10172 A22 2.18557 0.00002 0.00023 0.00010 0.00037 2.18594 A23 1.99557 -0.00001 -0.00001 -0.00001 -0.00005 1.99553 A24 2.18564 0.00001 0.00017 0.00009 0.00031 2.18595 A25 2.10198 -0.00001 -0.00020 -0.00009 -0.00032 2.10167 A26 1.99556 0.00000 0.00003 0.00000 0.00000 1.99556 D1 -1.90816 -0.00001 -0.00158 -0.00151 -0.00312 -1.91128 D2 -1.79995 -0.00001 -0.00162 -0.00143 -0.00301 -1.80295 D3 1.23462 -0.00001 -0.00158 -0.00152 -0.00313 1.23148 D4 1.34283 -0.00001 -0.00163 -0.00144 -0.00302 1.33981 D5 3.14023 -0.00001 0.00000 0.00003 0.00003 3.14026 D6 0.00091 -0.00002 0.00005 0.00005 0.00011 0.00101 D7 -0.00006 0.00000 -0.00001 0.00001 0.00001 -0.00005 D8 -3.13938 -0.00001 0.00004 0.00004 0.00009 -3.13929 D9 2.24694 0.00000 0.00011 0.00033 0.00052 2.24746 D10 -1.81656 0.00001 0.00203 0.00132 0.00324 -1.81332 D11 -1.24867 0.00000 0.00062 0.00027 0.00091 -1.24776 D12 -1.36379 0.00000 0.00041 0.00002 0.00041 -1.36339 D13 1.89498 -0.00001 0.00066 0.00030 0.00099 1.89597 D14 1.77985 -0.00001 0.00046 0.00005 0.00048 1.78034 D15 -2.26829 -0.00001 -0.00078 -0.00084 -0.00166 -2.26996 D16 1.81038 -0.00002 -0.00181 -0.00096 -0.00267 1.80770 D17 -1.28176 -0.00001 0.00169 0.00014 0.00180 -1.27996 D18 1.86223 0.00000 0.00200 0.00025 0.00221 1.86444 D19 -0.00112 0.00000 -0.00054 0.00017 -0.00036 -0.00148 D20 -3.14032 0.00000 -0.00023 0.00027 0.00005 -3.14027 D21 3.13760 0.00001 -0.00066 0.00000 -0.00066 3.13694 D22 -0.00160 0.00002 -0.00035 0.00010 -0.00024 -0.00184 D23 -1.90289 0.00000 -0.00367 -0.00224 -0.00587 -1.90876 D24 1.23818 -0.00001 -0.00352 -0.00228 -0.00575 1.23243 D25 0.00192 0.00001 0.00043 -0.00008 0.00035 0.00226 D26 -3.14020 0.00000 0.00058 -0.00011 0.00047 -3.13973 D27 -3.14031 0.00000 0.00037 -0.00015 0.00020 -3.14011 D28 0.00076 0.00000 0.00052 -0.00018 0.00033 0.00108 D29 0.04817 0.00003 0.00189 0.00220 0.00410 0.05227 D30 -3.09568 0.00003 0.00161 0.00211 0.00371 -3.09198 D31 -3.09391 0.00003 0.00204 0.00217 0.00422 -3.08970 D32 0.04542 0.00002 0.00175 0.00207 0.00382 0.04924 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.014933 0.001800 NO RMS Displacement 0.004078 0.001200 NO Predicted change in Energy=-2.670480D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.465846 -0.665789 -0.365693 2 1 0 -1.647587 -1.259152 -0.754160 3 1 0 -3.286551 -1.264313 0.005153 4 6 0 -2.459016 0.661430 -0.349402 5 1 0 -3.273652 1.258994 0.036117 6 1 0 -1.635121 1.255958 -0.724079 7 6 0 0.908303 1.507203 0.534431 8 1 0 0.156779 1.121602 1.209896 9 1 0 0.933388 2.586480 0.497229 10 6 0 0.894779 -1.502904 0.527270 11 1 0 0.936001 -2.582259 0.516119 12 1 0 0.103458 -1.113318 1.153308 13 6 0 1.739707 -0.734060 -0.164176 14 1 0 2.521084 -1.186584 -0.782822 15 6 0 1.728357 0.734183 -0.181923 16 1 0 2.471092 1.182986 -0.848988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082837 0.000000 3 H 1.081348 1.806319 0.000000 4 C 1.327336 2.123883 2.125796 0.000000 5 H 2.125745 3.099950 2.523530 1.081361 0.000000 6 H 2.124066 2.515321 3.100124 1.082889 1.806293 7 C 4.113028 3.980674 5.055515 3.582643 4.218848 8 H 3.543361 3.575086 4.358958 3.079862 3.628291 9 H 4.782957 4.797529 5.733989 3.991366 4.435542 10 C 3.576583 2.857464 4.220550 4.086665 5.024453 11 H 4.002876 3.168462 4.452866 4.774598 5.718987 12 H 3.018108 2.593427 3.582349 3.460367 4.275612 13 C 4.210931 3.478154 5.056986 4.428427 5.398718 14 H 5.031371 4.169401 5.861362 5.329578 6.342750 15 C 4.425498 3.962050 5.401693 4.191352 5.034190 16 H 5.293855 4.789211 6.314212 4.982727 5.813026 6 7 8 9 10 6 H 0.000000 7 C 2.848855 0.000000 8 H 2.639927 1.081541 0.000000 9 H 3.139924 1.080208 1.804683 0.000000 10 C 3.946845 3.010146 2.810454 4.089676 0.000000 11 H 4.783375 4.089598 3.848000 5.168774 1.080200 12 H 3.487221 2.810323 2.236272 3.848081 1.081614 13 C 3.957667 2.490491 2.799503 3.480459 1.335336 14 H 4.821151 3.404806 3.858573 4.288976 2.112172 15 C 3.446617 1.335369 2.134739 2.127022 2.490455 16 H 4.108760 2.112173 3.098196 2.479240 3.404828 11 12 13 14 15 11 H 0.000000 12 H 1.804696 0.000000 13 C 2.127107 2.134692 0.000000 14 H 2.479445 3.098207 1.094555 0.000000 15 C 3.480501 2.799357 1.468395 2.163063 0.000000 16 H 4.289183 3.858483 2.163090 2.371020 1.094557 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 -2.475641 -0.659933 -0.171230 2 1 0 -1.693076 -1.255956 -0.623872 3 1 0 -3.265031 -1.255811 0.265928 4 6 0 -2.464216 0.667284 -0.157641 5 1 0 -3.243399 1.267494 0.291762 6 1 0 -1.671967 1.259152 -0.598870 7 6 0 0.965804 1.505504 0.448722 8 1 0 0.270612 1.122786 1.183545 9 1 0 0.990467 2.584659 0.407905 10 6 0 0.944271 -1.504565 0.447432 11 1 0 0.981774 -2.584039 0.434676 12 1 0 0.207328 -1.112063 1.134997 13 6 0 1.732213 -0.738872 -0.311504 14 1 0 2.459690 -1.194275 -0.990795 15 6 0 1.723106 0.729371 -0.330587 16 1 0 2.410376 1.175324 -1.056425 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3170581 1.7132540 1.3158822 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 131.2861912866 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: "H:\Computational Lab Y3\Exercise 1\Reactants_jmol_wiki_opt_cl8614.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000037 0.000124 0.000074 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.712373886850E-01 A.U. after 10 cycles NFock= 9 Conv=0.42D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019294 -0.000055124 0.000045214 2 1 -0.000017447 -0.000030417 -0.000040450 3 1 0.000033892 0.000022370 -0.000014801 4 6 -0.000074418 0.000081983 -0.000034296 5 1 0.000034692 -0.000020815 -0.000012497 6 1 0.000034309 -0.000006861 0.000046979 7 6 0.000079357 -0.000033196 0.000002890 8 1 0.000001021 -0.000000008 0.000027200 9 1 -0.000030603 -0.000012958 -0.000021281 10 6 0.000017200 0.000027166 -0.000043391 11 1 0.000003910 0.000014927 -0.000006875 12 1 -0.000029069 0.000011129 0.000030663 13 6 0.000016537 -0.000047308 0.000018416 14 1 0.000010403 0.000015449 0.000021720 15 6 -0.000042026 0.000049741 -0.000007336 16 1 -0.000018464 -0.000016079 -0.000012155 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081983 RMS 0.000033033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050676 RMS 0.000017937 Search for a local minimum. Step number 14 out of a maximum of 86 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 9 10 11 12 13 14 DE= -4.92D-07 DEPred=-2.67D-07 R= 1.84D+00 Trust test= 1.84D+00 RLast= 2.08D-02 DXMaxT set to 5.97D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00023 0.00087 0.00388 0.00779 0.01192 Eigenvalues --- 0.01390 0.01799 0.02026 0.02151 0.02227 Eigenvalues --- 0.02551 0.02990 0.03216 0.03850 0.04379 Eigenvalues --- 0.06412 0.09802 0.12241 0.13247 0.14891 Eigenvalues --- 0.15086 0.15918 0.16000 0.16000 0.16020 Eigenvalues --- 0.16560 0.17932 0.21219 0.34292 0.34326 Eigenvalues --- 0.34583 0.35280 0.35460 0.35867 0.35954 Eigenvalues --- 0.35971 0.36130 0.37818 0.42438 0.56623 Eigenvalues --- 0.60594 0.70566 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-9.93171070D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.37884 -0.72984 -0.54577 -0.21564 0.11240 Iteration 1 RMS(Cart)= 0.00903716 RMS(Int)= 0.00004197 Iteration 2 RMS(Cart)= 0.00004954 RMS(Int)= 0.00001461 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001461 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04626 0.00001 -0.00034 -0.00008 -0.00042 2.04584 R2 2.04345 -0.00004 0.00055 -0.00001 0.00055 2.04400 R3 2.50830 0.00005 -0.00017 -0.00004 -0.00021 2.50810 R4 5.39982 0.00001 0.00948 0.00361 0.01309 5.41291 R5 4.90087 0.00000 -0.01772 -0.00547 -0.02318 4.87768 R6 2.04348 -0.00004 0.00055 0.00000 0.00055 2.04403 R7 2.04636 0.00000 -0.00027 -0.00007 -0.00034 2.04602 R8 5.38356 -0.00002 0.00372 -0.00080 0.00293 5.38648 R9 4.98874 0.00002 -0.00892 0.00036 -0.00857 4.98017 R10 2.04382 0.00002 -0.00026 0.00001 -0.00025 2.04356 R11 2.04130 -0.00001 0.00006 -0.00003 0.00003 2.04133 R12 2.52348 -0.00005 0.00017 -0.00004 0.00013 2.52361 R13 2.04128 -0.00001 0.00005 -0.00004 0.00001 2.04129 R14 2.04395 0.00004 -0.00031 0.00004 -0.00027 2.04368 R15 2.52342 -0.00002 0.00010 -0.00003 0.00007 2.52349 R16 2.06841 -0.00001 0.00027 0.00006 0.00033 2.06874 R17 2.77486 -0.00001 -0.00025 -0.00005 -0.00030 2.77456 R18 2.06841 -0.00001 0.00023 0.00004 0.00027 2.06868 A1 1.97496 0.00000 -0.00021 -0.00008 -0.00029 1.97467 A2 2.15129 0.00000 0.00044 0.00019 0.00062 2.15191 A3 2.15693 0.00000 -0.00023 -0.00010 -0.00033 2.15660 A4 2.16301 -0.00002 0.00178 -0.00010 0.00169 2.16469 A5 1.78804 -0.00003 0.00298 0.00030 0.00326 1.79130 A6 2.15682 0.00001 -0.00027 -0.00010 -0.00037 2.15645 A7 2.15153 -0.00001 0.00050 0.00020 0.00070 2.15224 A8 1.97483 0.00000 -0.00023 -0.00010 -0.00034 1.97449 A9 2.18319 0.00003 0.00496 0.00213 0.00711 2.19031 A10 1.80803 0.00002 0.00551 0.00214 0.00762 1.81565 A11 1.66457 -0.00003 -0.00033 -0.00089 -0.00120 1.66337 A12 1.83406 0.00000 0.00580 0.00054 0.00635 1.84041 A13 1.97563 -0.00001 0.00021 0.00007 0.00026 1.97590 A14 2.15959 0.00000 -0.00020 0.00002 -0.00021 2.15938 A15 2.14796 0.00000 -0.00001 -0.00008 -0.00005 2.14791 A16 1.68561 0.00000 0.00243 0.00109 0.00353 1.68914 A17 1.85631 0.00001 0.00885 0.00266 0.01151 1.86782 A18 1.97556 0.00000 0.00015 0.00003 0.00017 1.97573 A19 2.14817 -0.00002 0.00018 -0.00005 0.00015 2.14832 A20 2.15945 0.00002 -0.00033 0.00001 -0.00033 2.15913 A21 2.10172 0.00001 -0.00059 -0.00006 -0.00065 2.10107 A22 2.18594 0.00000 0.00062 0.00009 0.00071 2.18665 A23 1.99553 -0.00001 -0.00003 -0.00003 -0.00006 1.99546 A24 2.18595 -0.00001 0.00049 0.00009 0.00058 2.18654 A25 2.10167 0.00002 -0.00056 -0.00007 -0.00063 2.10104 A26 1.99556 -0.00001 0.00007 -0.00003 0.00004 1.99561 D1 -1.91128 -0.00001 -0.00531 -0.00243 -0.00775 -1.91903 D2 -1.80295 -0.00001 -0.00515 -0.00231 -0.00746 -1.81041 D3 1.23148 -0.00001 -0.00539 -0.00251 -0.00791 1.22357 D4 1.33981 -0.00001 -0.00523 -0.00239 -0.00762 1.33219 D5 3.14026 0.00000 0.00009 0.00011 0.00019 3.14045 D6 0.00101 -0.00002 0.00018 0.00008 0.00026 0.00127 D7 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D8 -3.13929 -0.00002 0.00009 -0.00001 0.00008 -3.13921 D9 2.24746 0.00000 0.00098 0.00040 0.00141 2.24886 D10 -1.81332 -0.00001 0.00579 0.00182 0.00758 -1.80574 D11 -1.24776 0.00001 0.00167 -0.00019 0.00150 -1.24626 D12 -1.36339 0.00001 0.00081 -0.00058 0.00021 -1.36318 D13 1.89597 -0.00001 0.00176 -0.00021 0.00156 1.89753 D14 1.78034 -0.00001 0.00090 -0.00060 0.00027 1.78061 D15 -2.26996 0.00000 -0.00294 -0.00122 -0.00422 -2.27417 D16 1.80770 0.00000 -0.00481 -0.00094 -0.00569 1.80202 D17 -1.27996 -0.00002 0.00326 -0.00090 0.00235 -1.27761 D18 1.86444 -0.00001 0.00382 -0.00069 0.00312 1.86757 D19 -0.00148 0.00000 -0.00050 0.00008 -0.00041 -0.00190 D20 -3.14027 0.00001 0.00006 0.00030 0.00036 -3.13991 D21 3.13694 0.00002 -0.00082 -0.00012 -0.00094 3.13600 D22 -0.00184 0.00002 -0.00026 0.00009 -0.00016 -0.00201 D23 -1.90876 0.00001 -0.00996 -0.00362 -0.01359 -1.92235 D24 1.23243 0.00000 -0.00991 -0.00369 -0.01360 1.21883 D25 0.00226 0.00000 0.00047 -0.00011 0.00037 0.00263 D26 -3.13973 0.00000 0.00053 -0.00017 0.00036 -3.13937 D27 -3.14011 0.00000 0.00040 -0.00003 0.00037 -3.13974 D28 0.00108 0.00000 0.00045 -0.00010 0.00035 0.00144 D29 0.05227 0.00003 0.00689 0.00472 0.01161 0.06388 D30 -3.09198 0.00003 0.00636 0.00452 0.01088 -3.08110 D31 -3.08970 0.00003 0.00694 0.00466 0.01160 -3.07810 D32 0.04924 0.00003 0.00641 0.00446 0.01086 0.06010 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.033866 0.001800 NO RMS Displacement 0.009026 0.001200 NO Predicted change in Energy=-7.508919D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.474305 -0.666170 -0.364722 2 1 0 -1.657203 -1.260721 -0.753184 3 1 0 -3.297303 -1.263751 0.003394 4 6 0 -2.464555 0.660871 -0.344767 5 1 0 -3.278879 1.259010 0.041339 6 1 0 -1.639308 1.255134 -0.716350 7 6 0 0.911298 1.508289 0.530699 8 1 0 0.159054 1.123458 1.205586 9 1 0 0.935330 2.587505 0.490707 10 6 0 0.896197 -1.503386 0.521959 11 1 0 0.940589 -2.582651 0.514168 12 1 0 0.095480 -1.114324 1.136011 13 6 0 1.748257 -0.733730 -0.159839 14 1 0 2.539005 -1.186187 -0.766823 15 6 0 1.733953 0.734272 -0.181710 16 1 0 2.477566 1.182840 -0.848189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082612 0.000000 3 H 1.081638 1.806198 0.000000 4 C 1.327227 2.123945 2.125760 0.000000 5 H 2.125687 3.100024 2.523114 1.081652 0.000000 6 H 2.124211 2.516189 3.100285 1.082708 1.806184 7 C 4.122179 3.989106 5.067009 3.589003 4.226014 8 H 3.550101 3.580486 4.369261 3.082354 3.632248 9 H 4.789965 4.803888 5.743242 3.996143 4.441440 10 C 3.584329 2.864389 4.232231 4.090218 5.029224 11 H 4.013333 3.178396 4.467675 4.780503 5.725892 12 H 3.009457 2.581159 3.579962 3.449319 4.268175 13 C 4.228069 3.496703 5.075948 4.441497 5.411430 14 H 5.056222 4.196892 5.887423 5.350269 6.362381 15 C 4.438937 3.975741 5.416632 4.202314 5.045154 16 H 5.307881 4.803782 6.329306 4.995042 5.825265 6 7 8 9 10 6 H 0.000000 7 C 2.850405 0.000000 8 H 2.635390 1.081406 0.000000 9 H 3.140216 1.080224 1.804741 0.000000 10 C 3.946090 3.011726 2.812656 4.091198 0.000000 11 H 4.785252 4.091078 3.850208 5.170212 1.080205 12 H 3.472040 2.812483 2.239766 3.850364 1.081470 13 C 3.967477 2.490781 2.799839 3.480612 1.335375 14 H 4.839514 3.404878 3.858630 4.288812 2.111964 15 C 3.454855 1.335436 2.134564 2.127068 2.490802 16 H 4.119618 2.111976 3.097905 2.478753 3.404973 11 12 13 14 15 11 H 0.000000 12 H 1.804683 0.000000 13 C 2.127233 2.134421 0.000000 14 H 2.479109 3.097863 1.094728 0.000000 15 C 3.480754 2.799695 1.468234 2.163014 0.000000 16 H 4.289199 3.858542 2.163089 2.371220 1.094700 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 -2.484600 -0.659287 -0.172070 2 1 0 -1.702973 -1.256957 -0.623622 3 1 0 -3.277205 -1.253757 0.261892 4 6 0 -2.469421 0.667749 -0.155427 5 1 0 -3.248456 1.268995 0.293547 6 1 0 -1.674862 1.258889 -0.593019 7 6 0 0.968162 1.506282 0.445262 8 1 0 0.271276 1.124842 1.178946 9 1 0 0.992055 2.585353 0.401467 10 6 0 0.943643 -1.505343 0.443361 11 1 0 0.984126 -2.584750 0.434046 12 1 0 0.195819 -1.112846 1.118848 13 6 0 1.740590 -0.739396 -0.305922 14 1 0 2.478858 -1.195246 -0.973447 15 6 0 1.728854 0.728605 -0.329307 16 1 0 2.417995 1.173822 -1.054037 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3235413 1.7044525 1.3096639 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 131.2195865004 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: "H:\Computational Lab Y3\Exercise 1\Reactants_jmol_wiki_opt_cl8614.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000098 0.000247 0.000199 Ang= 0.04 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) = 0.712363031782E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000175897 -0.000213827 0.000141572 2 1 0.000056547 -0.000058498 -0.000099155 3 1 0.000122070 0.000084606 -0.000058237 4 6 -0.000239398 0.000254266 0.000045919 5 1 0.000121729 -0.000081508 -0.000058384 6 1 0.000109936 0.000003214 0.000011664 7 6 0.000155462 -0.000136137 -0.000039101 8 1 -0.000045058 -0.000006272 0.000075796 9 1 -0.000045976 -0.000027826 -0.000030750 10 6 0.000062705 0.000131580 -0.000079621 11 1 0.000004014 0.000028840 -0.000022748 12 1 -0.000098703 0.000023985 0.000086966 13 6 0.000077417 -0.000235501 -0.000007397 14 1 -0.000017986 0.000065998 0.000044493 15 6 -0.000040715 0.000233306 -0.000007923 16 1 -0.000046148 -0.000066224 -0.000003094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254266 RMS 0.000105409 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000159443 RMS 0.000051505 Search for a local minimum. Step number 15 out of a maximum of 86 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 9 10 11 12 13 14 15 DE= -1.09D-06 DEPred=-7.51D-07 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 4.84D-02 DXNew= 1.0034D+00 1.4535D-01 Trust test= 1.45D+00 RLast= 4.84D-02 DXMaxT set to 5.97D-01 ITU= 1 0 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00017 0.00071 0.00231 0.00773 0.01097 Eigenvalues --- 0.01389 0.01794 0.01933 0.02151 0.02228 Eigenvalues --- 0.02545 0.02988 0.03230 0.03849 0.04310 Eigenvalues --- 0.06584 0.09737 0.12248 0.13448 0.14893 Eigenvalues --- 0.15184 0.15927 0.16000 0.16000 0.16024 Eigenvalues --- 0.16740 0.18643 0.21237 0.34297 0.34335 Eigenvalues --- 0.34598 0.35264 0.35470 0.35867 0.35962 Eigenvalues --- 0.35973 0.36296 0.37877 0.49143 0.56627 Eigenvalues --- 0.60731 0.88737 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-3.03493671D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.72209 0.00000 -0.26540 -0.59296 0.13627 Iteration 1 RMS(Cart)= 0.01279053 RMS(Int)= 0.00009340 Iteration 2 RMS(Cart)= 0.00010233 RMS(Int)= 0.00004414 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004414 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04584 0.00009 -0.00049 -0.00020 -0.00067 2.04517 R2 2.04400 -0.00016 0.00065 0.00015 0.00081 2.04481 R3 2.50810 0.00015 -0.00031 0.00003 -0.00027 2.50783 R4 5.41291 0.00001 0.01353 0.00794 0.02140 5.43432 R5 4.87768 0.00000 -0.02293 -0.00708 -0.02995 4.84773 R6 2.04403 -0.00016 0.00065 0.00016 0.00081 2.04484 R7 2.04602 0.00006 -0.00040 -0.00016 -0.00056 2.04546 R8 5.38648 -0.00002 0.00333 -0.00029 0.00304 5.38952 R9 4.98017 0.00002 -0.00834 0.00367 -0.00467 4.97550 R10 2.04356 0.00009 -0.00031 -0.00005 -0.00037 2.04320 R11 2.04133 -0.00003 0.00004 0.00000 0.00004 2.04137 R12 2.52361 -0.00013 0.00018 0.00000 0.00016 2.52377 R13 2.04129 -0.00003 0.00003 -0.00002 0.00001 2.04130 R14 2.04368 0.00012 -0.00036 -0.00002 -0.00035 2.04334 R15 2.52349 -0.00007 0.00009 -0.00001 0.00009 2.52358 R16 2.06874 -0.00006 0.00035 0.00013 0.00049 2.06922 R17 2.77456 0.00002 -0.00028 -0.00015 -0.00045 2.77411 R18 2.06868 -0.00006 0.00029 0.00012 0.00041 2.06909 A1 1.97467 0.00001 -0.00036 -0.00018 -0.00054 1.97413 A2 2.15191 -0.00003 0.00076 0.00034 0.00109 2.15300 A3 2.15660 0.00002 -0.00040 -0.00015 -0.00055 2.15605 A4 2.16469 -0.00002 0.00174 -0.00062 0.00104 2.16573 A5 1.79130 -0.00005 0.00338 0.00026 0.00373 1.79504 A6 2.15645 0.00003 -0.00046 -0.00017 -0.00061 2.15584 A7 2.15224 -0.00005 0.00086 0.00038 0.00121 2.15345 A8 1.97449 0.00002 -0.00040 -0.00021 -0.00060 1.97389 A9 2.19031 0.00004 0.00717 0.00356 0.01069 2.20100 A10 1.81565 0.00002 0.00775 0.00366 0.01137 1.82701 A11 1.66337 -0.00006 -0.00155 -0.00158 -0.00308 1.66029 A12 1.84041 0.00003 0.00661 0.00008 0.00663 1.84704 A13 1.97590 -0.00002 0.00025 0.00011 0.00035 1.97625 A14 2.15938 0.00004 -0.00028 0.00001 -0.00029 2.15909 A15 2.14791 -0.00002 0.00003 -0.00013 -0.00007 2.14784 A16 1.68914 -0.00002 0.00320 0.00210 0.00525 1.69439 A17 1.86782 0.00004 0.01178 0.00402 0.01571 1.88353 A18 1.97573 -0.00001 0.00015 0.00007 0.00023 1.97597 A19 2.14832 -0.00006 0.00029 -0.00005 0.00015 2.14847 A20 2.15913 0.00007 -0.00044 -0.00002 -0.00038 2.15874 A21 2.10107 0.00007 -0.00076 -0.00014 -0.00087 2.10020 A22 2.18665 -0.00004 0.00079 0.00020 0.00092 2.18757 A23 1.99546 -0.00002 -0.00002 -0.00006 -0.00005 1.99542 A24 2.18654 -0.00003 0.00064 0.00018 0.00073 2.18727 A25 2.10104 0.00006 -0.00074 -0.00014 -0.00084 2.10020 A26 1.99561 -0.00003 0.00010 -0.00004 0.00010 1.99571 D1 -1.91903 -0.00002 -0.00800 -0.00409 -0.01204 -1.93107 D2 -1.81041 -0.00002 -0.00767 -0.00397 -0.01171 -1.82212 D3 1.22357 -0.00002 -0.00813 -0.00430 -0.01239 1.21118 D4 1.33219 -0.00002 -0.00780 -0.00418 -0.01205 1.32014 D5 3.14045 0.00000 0.00015 0.00024 0.00038 3.14082 D6 0.00127 -0.00002 0.00027 0.00015 0.00041 0.00168 D7 -0.00004 0.00000 0.00001 0.00000 0.00000 -0.00004 D8 -3.13921 -0.00003 0.00013 -0.00008 0.00003 -3.13919 D9 2.24886 -0.00001 0.00166 0.00049 0.00205 2.25092 D10 -1.80574 -0.00007 0.00796 0.00299 0.01109 -1.79465 D11 -1.24626 0.00002 0.00168 -0.00074 0.00095 -1.24531 D12 -1.36318 0.00002 0.00034 -0.00140 -0.00107 -1.36425 D13 1.89753 0.00000 0.00179 -0.00082 0.00098 1.89850 D14 1.78061 0.00000 0.00045 -0.00147 -0.00105 1.77956 D15 -2.27417 0.00001 -0.00453 -0.00207 -0.00663 -2.28080 D16 1.80202 0.00005 -0.00608 -0.00131 -0.00740 1.79461 D17 -1.27761 -0.00004 0.00259 -0.00241 0.00022 -1.27739 D18 1.86757 -0.00003 0.00317 -0.00198 0.00122 1.86878 D19 -0.00190 0.00001 -0.00011 -0.00005 -0.00016 -0.00205 D20 -3.13991 0.00001 0.00046 0.00039 0.00084 -3.13907 D21 3.13600 0.00002 -0.00051 -0.00037 -0.00085 3.13515 D22 -0.00201 0.00003 0.00007 0.00007 0.00014 -0.00187 D23 -1.92235 0.00003 -0.01362 -0.00603 -0.01974 -1.94209 D24 1.21883 0.00002 -0.01385 -0.00613 -0.02009 1.19874 D25 0.00263 0.00000 0.00020 -0.00003 0.00018 0.00281 D26 -3.13937 -0.00001 -0.00003 -0.00013 -0.00017 -3.13955 D27 -3.13974 0.00000 0.00028 0.00010 0.00044 -3.13931 D28 0.00144 -0.00001 0.00005 0.00000 0.00008 0.00152 D29 0.06388 0.00004 0.01162 0.00878 0.02040 0.08428 D30 -3.08110 0.00004 0.01108 0.00837 0.01946 -3.06164 D31 -3.07810 0.00004 0.01141 0.00868 0.02007 -3.05803 D32 0.06010 0.00003 0.01086 0.00827 0.01912 0.07922 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.047706 0.001800 NO RMS Displacement 0.012771 0.001200 NO Predicted change in Energy=-1.217856D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.486296 -0.666823 -0.364651 2 1 0 -1.671409 -1.263565 -0.753413 3 1 0 -3.313124 -1.262599 -0.000963 4 6 0 -2.471313 0.659918 -0.338335 5 1 0 -3.284791 1.259139 0.049081 6 1 0 -1.643742 1.253586 -0.704808 7 6 0 0.915952 1.509904 0.526552 8 1 0 0.165488 1.126273 1.203789 9 1 0 0.937283 2.588987 0.481204 10 6 0 0.898217 -1.503975 0.515037 11 1 0 0.947483 -2.583058 0.512628 12 1 0 0.084030 -1.115814 1.111370 13 6 0 1.759984 -0.733134 -0.153175 14 1 0 2.564250 -1.185367 -0.742781 15 6 0 1.740456 0.734442 -0.182298 16 1 0 2.482707 1.182545 -0.850957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082255 0.000000 3 H 1.082064 1.805937 0.000000 4 C 1.327087 2.124129 2.125685 0.000000 5 H 2.125582 3.100167 2.522394 1.082082 0.000000 6 H 2.124517 2.517773 3.100552 1.082413 1.805940 7 C 4.136142 4.003109 5.084302 3.597787 4.235222 8 H 3.564710 3.593906 4.388494 3.090041 3.640801 9 H 4.799651 4.813700 5.756140 4.001434 4.447598 10 C 3.595775 2.875716 4.249695 4.094437 5.034826 11 H 4.028947 3.194138 4.490006 4.788445 5.734937 12 H 2.997800 2.565309 3.577636 3.432878 4.256503 13 C 4.252060 3.523649 5.102933 4.458560 5.427690 14 H 5.091157 4.236395 5.924507 5.378248 6.388578 15 C 4.456705 3.994875 5.436885 4.215317 5.057860 16 H 5.324251 4.821790 6.347667 5.007818 5.837805 6 7 8 9 10 6 H 0.000000 7 C 2.852014 0.000000 8 H 2.632920 1.081213 0.000000 9 H 3.138727 1.080246 1.804807 0.000000 10 C 3.943820 3.013953 2.815932 4.093288 0.000000 11 H 4.787112 4.093107 3.853357 5.172150 1.080210 12 H 3.449312 2.815760 2.245469 3.853661 1.081287 13 C 3.979536 2.491112 2.800208 3.480770 1.335420 14 H 4.863860 3.404787 3.858351 4.288462 2.111702 15 C 3.463426 1.335521 2.134314 2.127125 2.491215 16 H 4.129648 2.111733 3.097524 2.478117 3.404988 11 12 13 14 15 11 H 0.000000 12 H 1.804674 0.000000 13 C 2.127362 2.134090 0.000000 14 H 2.478614 3.097451 1.094985 0.000000 15 C 3.481025 2.800138 1.467995 2.162971 0.000000 16 H 4.289061 3.858347 2.163113 2.371784 1.094915 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 -2.497509 -0.658195 -0.173693 2 1 0 -1.718039 -1.258833 -0.624178 3 1 0 -3.295202 -1.250069 0.255530 4 6 0 -2.475668 0.668531 -0.151749 5 1 0 -3.253831 1.271641 0.297276 6 1 0 -1.677461 1.258288 -0.583803 7 6 0 0.972381 1.507367 0.441026 8 1 0 0.276341 1.127986 1.176295 9 1 0 0.993991 2.586265 0.391609 10 6 0 0.942826 -1.506440 0.438005 11 1 0 0.987822 -2.585706 0.434240 12 1 0 0.179683 -1.113959 1.095844 13 6 0 1.751942 -0.740259 -0.297960 14 1 0 2.505493 -1.196761 -0.948160 15 6 0 1.735515 0.727318 -0.328887 16 1 0 2.424280 1.171219 -1.055105 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3312421 1.6926426 1.3014156 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 131.1278305335 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: "H:\Computational Lab Y3\Exercise 1\Reactants_jmol_wiki_opt_cl8614.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000164 0.000247 0.000337 Ang= 0.05 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) = 0.712344410899E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000415834 -0.000417777 0.000290771 2 1 0.000177602 -0.000091619 -0.000191655 3 1 0.000248606 0.000175242 -0.000121798 4 6 -0.000491396 0.000478197 0.000170990 5 1 0.000245567 -0.000171051 -0.000126445 6 1 0.000237637 0.000010172 -0.000044685 7 6 0.000255359 -0.000268617 -0.000095475 8 1 -0.000111700 -0.000015533 0.000139364 9 1 -0.000059900 -0.000047470 -0.000035065 10 6 0.000114116 0.000266666 -0.000133438 11 1 0.000009690 0.000044117 -0.000031086 12 1 -0.000192271 0.000042359 0.000150027 13 6 0.000174114 -0.000504365 -0.000040308 14 1 -0.000065620 0.000141760 0.000079213 15 6 -0.000033275 0.000499015 -0.000023082 16 1 -0.000092696 -0.000141095 0.000012670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504365 RMS 0.000215433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000327389 RMS 0.000101851 Search for a local minimum. Step number 16 out of a maximum of 86 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 9 10 11 12 13 14 15 16 DE= -1.86D-06 DEPred=-1.22D-06 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 7.18D-02 DXNew= 1.0034D+00 2.1537D-01 Trust test= 1.53D+00 RLast= 7.18D-02 DXMaxT set to 5.97D-01 ITU= 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00008 0.00054 0.00178 0.00768 0.01058 Eigenvalues --- 0.01390 0.01793 0.01905 0.02151 0.02229 Eigenvalues --- 0.02544 0.02986 0.03283 0.03836 0.04267 Eigenvalues --- 0.06769 0.09689 0.12272 0.13556 0.14895 Eigenvalues --- 0.15194 0.15933 0.16000 0.16000 0.16028 Eigenvalues --- 0.16852 0.19107 0.21258 0.34298 0.34345 Eigenvalues --- 0.34624 0.35243 0.35508 0.35867 0.35960 Eigenvalues --- 0.35976 0.36434 0.37915 0.54230 0.56662 Eigenvalues --- 0.60797 1.47392 Eigenvalue 1 is 7.53D-05 Eigenvector: R5 D24 D23 D29 D31 1 0.48767 0.28177 0.27661 -0.25765 -0.25275 D30 D32 R4 A17 R9 1 -0.24663 -0.24173 -0.23726 -0.22986 0.16444 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-7.79140067D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.31075 0.52411 0.00000 0.00000 -0.83486 Iteration 1 RMS(Cart)= 0.02344024 RMS(Int)= 0.00035313 Iteration 2 RMS(Cart)= 0.00033789 RMS(Int)= 0.00022480 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00022480 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04517 0.00022 -0.00076 -0.00065 -0.00134 2.04383 R2 2.04481 -0.00033 0.00105 0.00058 0.00164 2.04644 R3 2.50783 0.00028 -0.00044 -0.00015 -0.00051 2.50732 R4 5.43432 0.00002 0.02378 0.01960 0.04304 5.47736 R5 4.84773 -0.00001 -0.04949 -0.00063 -0.04980 4.79794 R6 2.04484 -0.00032 0.00106 0.00059 0.00165 2.04649 R7 2.04546 0.00017 -0.00061 -0.00056 -0.00116 2.04431 R8 5.38952 -0.00002 0.00532 0.00235 0.00762 5.39715 R9 4.97550 0.00002 -0.02208 0.02033 -0.00169 4.97381 R10 2.04320 0.00018 -0.00050 -0.00025 -0.00077 2.04242 R11 2.04137 -0.00005 0.00008 0.00001 0.00009 2.04146 R12 2.52377 -0.00022 0.00031 0.00003 0.00025 2.52402 R13 2.04130 -0.00004 0.00005 -0.00001 0.00004 2.04134 R14 2.04334 0.00023 -0.00055 -0.00023 -0.00060 2.04274 R15 2.52358 -0.00014 0.00018 -0.00002 0.00016 2.52373 R16 2.06922 -0.00015 0.00060 0.00035 0.00095 2.07018 R17 2.77411 0.00007 -0.00050 -0.00036 -0.00093 2.77318 R18 2.06909 -0.00013 0.00051 0.00029 0.00080 2.06989 A1 1.97413 0.00003 -0.00047 -0.00066 -0.00111 1.97302 A2 2.15300 -0.00007 0.00102 0.00128 0.00226 2.15526 A3 2.15605 0.00004 -0.00055 -0.00062 -0.00115 2.15490 A4 2.16573 -0.00003 0.00408 -0.00288 0.00080 2.16653 A5 1.79504 -0.00007 0.00700 -0.00077 0.00670 1.80173 A6 2.15584 0.00006 -0.00063 -0.00066 -0.00124 2.15460 A7 2.15345 -0.00009 0.00118 0.00137 0.00245 2.15590 A8 1.97389 0.00004 -0.00054 -0.00072 -0.00121 1.97269 A9 2.20100 0.00006 0.01413 0.00557 0.01950 2.22051 A10 1.82701 0.00001 0.01505 0.00604 0.02096 1.84797 A11 1.66029 -0.00009 -0.00182 -0.00468 -0.00633 1.65396 A12 1.84704 0.00007 0.01403 -0.00320 0.01054 1.85758 A13 1.97625 -0.00003 0.00050 0.00016 0.00062 1.97687 A14 2.15909 0.00009 -0.00042 -0.00012 -0.00059 2.15851 A15 2.14784 -0.00006 -0.00008 -0.00004 -0.00004 2.14780 A16 1.69439 -0.00004 0.00691 0.00276 0.00941 1.70380 A17 1.88353 0.00009 0.02360 0.00473 0.02791 1.91144 A18 1.97597 -0.00001 0.00034 0.00005 0.00048 1.97645 A19 2.14847 -0.00011 0.00030 0.00017 -0.00002 2.14845 A20 2.15874 0.00012 -0.00064 -0.00022 -0.00046 2.15829 A21 2.10020 0.00014 -0.00125 -0.00052 -0.00160 2.09860 A22 2.18757 -0.00009 0.00134 0.00054 0.00155 2.18911 A23 1.99542 -0.00004 -0.00010 -0.00002 0.00005 1.99547 A24 2.18727 -0.00006 0.00109 0.00044 0.00116 2.18843 A25 2.10020 0.00013 -0.00120 -0.00050 -0.00152 2.09868 A26 1.99571 -0.00007 0.00011 0.00006 0.00035 1.99606 D1 -1.93107 -0.00003 -0.01504 -0.00758 -0.02239 -1.95346 D2 -1.82212 -0.00003 -0.01454 -0.00718 -0.02210 -1.84421 D3 1.21118 -0.00003 -0.01525 -0.00805 -0.02308 1.18811 D4 1.32014 -0.00004 -0.01476 -0.00766 -0.02278 1.29736 D5 3.14082 0.00000 0.00024 0.00052 0.00072 3.14154 D6 0.00168 -0.00003 0.00050 0.00030 0.00069 0.00237 D7 -0.00004 -0.00001 0.00000 0.00000 -0.00004 -0.00008 D8 -3.13919 -0.00003 0.00026 -0.00022 -0.00006 -3.13925 D9 2.25092 -0.00003 0.00248 0.00192 0.00388 2.25480 D10 -1.79465 -0.00014 0.01492 0.00547 0.02110 -1.77354 D11 -1.24531 0.00003 0.00348 -0.00233 0.00117 -1.24413 D12 -1.36425 0.00003 0.00100 -0.00368 -0.00269 -1.36694 D13 1.89850 0.00000 0.00371 -0.00253 0.00115 1.89966 D14 1.77956 0.00001 0.00123 -0.00388 -0.00271 1.77685 D15 -2.28080 0.00004 -0.00801 -0.00464 -0.01270 -2.29350 D16 1.79461 0.00012 -0.01159 -0.00160 -0.01336 1.78125 D17 -1.27739 -0.00007 0.00632 -0.00771 -0.00116 -1.27854 D18 1.86878 -0.00006 0.00779 -0.00742 0.00050 1.86929 D19 -0.00205 0.00001 -0.00101 0.00104 0.00003 -0.00202 D20 -3.13907 0.00002 0.00047 0.00133 0.00169 -3.13738 D21 3.13515 0.00002 -0.00199 0.00082 -0.00106 3.13408 D22 -0.00187 0.00003 -0.00052 0.00111 0.00060 -0.00127 D23 -1.94209 0.00005 -0.02720 -0.00865 -0.03629 -1.97838 D24 1.19874 0.00005 -0.02720 -0.00949 -0.03722 1.16153 D25 0.00281 0.00000 0.00094 -0.00095 0.00002 0.00283 D26 -3.13955 -0.00001 0.00094 -0.00179 -0.00090 -3.14045 D27 -3.13931 -0.00001 0.00088 -0.00026 0.00090 -3.13841 D28 0.00152 -0.00001 0.00088 -0.00110 -0.00002 0.00150 D29 0.08428 0.00005 0.02159 0.01757 0.03913 0.12341 D30 -3.06164 0.00005 0.02019 0.01729 0.03755 -3.02410 D31 -3.05803 0.00005 0.02159 0.01677 0.03825 -3.01978 D32 0.07922 0.00004 0.02019 0.01650 0.03667 0.11590 Item Value Threshold Converged? Maximum Force 0.000327 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.085418 0.001800 NO RMS Displacement 0.023382 0.001200 NO Predicted change in Energy=-1.817163D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.508510 -0.668003 -0.365369 2 1 0 -1.698232 -1.269170 -0.754977 3 1 0 -3.342602 -1.260052 -0.009692 4 6 0 -2.483421 0.658024 -0.327008 5 1 0 -3.295147 1.259372 0.063211 6 1 0 -1.651601 1.250433 -0.683967 7 6 0 0.925034 1.512945 0.519798 8 1 0 0.179412 1.131702 1.203054 9 1 0 0.940744 2.591676 0.463844 10 6 0 0.902452 -1.505039 0.502824 11 1 0 0.960625 -2.583674 0.510391 12 1 0 0.064496 -1.119075 1.066169 13 6 0 1.780997 -0.731832 -0.140511 14 1 0 2.609066 -1.183379 -0.697741 15 6 0 1.751760 0.734742 -0.183691 16 1 0 2.490103 1.181787 -0.858055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081548 0.000000 3 H 1.082930 1.805405 0.000000 4 C 1.326819 2.124560 2.125534 0.000000 5 H 2.125384 3.100499 2.520926 1.082954 0.000000 6 H 2.125134 2.521035 3.101075 1.081801 1.805436 7 C 4.162846 4.030725 5.116893 3.614629 4.252377 8 H 3.594971 3.622653 4.426717 3.107434 3.658976 9 H 4.817723 4.832789 5.779887 4.011155 4.458510 10 C 3.617879 2.898492 4.282893 4.102634 5.045302 11 H 4.058528 3.224686 4.532132 4.803259 5.751572 12 H 2.978779 2.538958 3.575705 3.404542 4.236761 13 C 4.295871 3.573700 5.152416 4.489070 5.456523 14 H 5.154190 4.308532 5.991798 5.427858 6.434736 15 C 4.488942 4.030444 5.473756 4.238300 5.080106 16 H 5.352625 4.853860 6.379870 5.029143 5.858658 6 7 8 9 10 6 H 0.000000 7 C 2.856048 0.000000 8 H 2.632025 1.080804 0.000000 9 H 3.136344 1.080295 1.804877 0.000000 10 C 3.940087 3.018116 2.822324 4.097079 0.000000 11 H 4.790678 4.096785 3.859287 5.175597 1.080229 12 H 3.409184 2.822513 2.257862 3.860088 1.080970 13 C 4.000931 2.491527 2.800536 3.480944 1.335503 14 H 4.906824 3.404193 3.856922 4.287612 2.111244 15 C 3.478373 1.335654 2.133757 2.127263 2.491836 16 H 4.145929 2.111299 3.096768 2.477038 3.404653 11 12 13 14 15 11 H 0.000000 12 H 1.804712 0.000000 13 C 2.127440 2.133637 0.000000 14 H 2.477452 3.096829 1.095490 0.000000 15 C 3.481312 2.801009 1.467501 2.162964 0.000000 16 H 4.288432 3.857483 2.163248 2.373577 1.095338 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 -2.521567 -0.656046 -0.176604 2 1 0 -1.746830 -1.262565 -0.625675 3 1 0 -3.328649 -1.242694 0.244348 4 6 0 -2.486942 0.669935 -0.144597 5 1 0 -3.263074 1.276644 0.305194 6 1 0 -1.682222 1.256951 -0.566652 7 6 0 0.980986 1.509360 0.433661 8 1 0 0.288469 1.133982 1.173695 9 1 0 0.997735 2.587829 0.373162 10 6 0 0.942029 -1.508500 0.428272 11 1 0 0.995204 -2.587400 0.434823 12 1 0 0.152039 -1.116541 1.053396 13 6 0 1.772118 -0.741751 -0.283497 14 1 0 2.552394 -1.199223 -0.901549 15 6 0 1.746987 0.724828 -0.329048 16 1 0 2.433262 1.166069 -1.059868 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3442138 1.6711489 1.2865502 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 130.9574566541 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: "H:\Computational Lab Y3\Exercise 1\Reactants_jmol_wiki_opt_cl8614.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000302 0.000323 0.000633 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.712322434781E-01 A.U. after 12 cycles NFock= 11 Conv=0.54D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000912496 -0.000812227 0.000579820 2 1 0.000422149 -0.000149927 -0.000367869 3 1 0.000508413 0.000357355 -0.000247813 4 6 -0.000998716 0.000905985 0.000429099 5 1 0.000496566 -0.000354334 -0.000264739 6 1 0.000502292 0.000026811 -0.000158615 7 6 0.000427510 -0.000479203 -0.000204463 8 1 -0.000256299 -0.000039012 0.000273006 9 1 -0.000073013 -0.000088906 -0.000035246 10 6 0.000208367 0.000489189 -0.000253774 11 1 0.000013454 0.000067590 -0.000022026 12 1 -0.000347254 0.000079962 0.000244069 13 6 0.000362784 -0.001029116 -0.000082390 14 1 -0.000166132 0.000296795 0.000145527 15 6 -0.000004272 0.001025317 -0.000084389 16 1 -0.000183352 -0.000296279 0.000049805 ------------------------------------------------------------------- Cartesian Forces: Max 0.001029116 RMS 0.000433034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000668349 RMS 0.000200028 Search for a local minimum. Step number 17 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 DE= -2.20D-06 DEPred=-1.82D-06 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 1.0034D+00 3.9838D-01 Trust test= 1.21D+00 RLast= 1.33D-01 DXMaxT set to 5.97D-01 ITU= 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00006 0.00050 0.00161 0.00758 0.01039 Eigenvalues --- 0.01393 0.01792 0.01890 0.02150 0.02229 Eigenvalues --- 0.02543 0.02981 0.03311 0.03772 0.04203 Eigenvalues --- 0.06687 0.09639 0.12346 0.13600 0.14899 Eigenvalues --- 0.15140 0.15944 0.16000 0.16000 0.16031 Eigenvalues --- 0.16922 0.18837 0.21256 0.34298 0.34365 Eigenvalues --- 0.34643 0.35216 0.35527 0.35867 0.35960 Eigenvalues --- 0.35980 0.36519 0.38017 0.54990 0.56654 Eigenvalues --- 0.60866 1.37600 Eigenvalue 1 is 5.95D-05 Eigenvector: R5 D24 D29 D23 R4 1 0.43557 0.28681 -0.27947 0.27847 -0.27267 D31 D30 D32 A17 D4 1 -0.27155 -0.26986 -0.26195 -0.21895 0.17036 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.81780588D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.16397 1.53962 0.00000 0.00000 -0.70359 Iteration 1 RMS(Cart)= 0.01117487 RMS(Int)= 0.00018725 Iteration 2 RMS(Cart)= 0.00008157 RMS(Int)= 0.00017598 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00017598 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04383 0.00048 0.00023 -0.00114 -0.00085 2.04298 R2 2.04644 -0.00067 -0.00025 0.00115 0.00091 2.04735 R3 2.50732 0.00052 0.00003 -0.00040 -0.00031 2.50702 R4 5.47736 0.00003 -0.00773 0.03167 0.02367 5.50103 R5 4.79794 -0.00003 -0.00301 -0.00646 -0.00920 4.78873 R6 2.04649 -0.00066 -0.00025 0.00116 0.00091 2.04740 R7 2.04431 0.00040 0.00025 -0.00094 -0.00068 2.04362 R8 5.39715 -0.00003 -0.00062 -0.00126 -0.00191 5.39524 R9 4.97381 0.00001 -0.01148 0.03429 0.02286 4.99666 R10 2.04242 0.00037 0.00012 -0.00046 -0.00037 2.04206 R11 2.04146 -0.00009 -0.00002 0.00005 0.00003 2.04149 R12 2.52402 -0.00038 0.00002 0.00019 0.00014 2.52417 R13 2.04134 -0.00007 -0.00001 0.00001 0.00000 2.04134 R14 2.04274 0.00041 -0.00005 -0.00044 -0.00035 2.04239 R15 2.52373 -0.00026 -0.00001 0.00007 0.00005 2.52378 R16 2.07018 -0.00032 -0.00014 0.00063 0.00049 2.07067 R17 2.77318 0.00019 0.00014 -0.00052 -0.00045 2.77273 R18 2.06989 -0.00028 -0.00012 0.00053 0.00041 2.07030 A1 1.97302 0.00006 0.00028 -0.00123 -0.00094 1.97208 A2 2.15526 -0.00014 -0.00054 0.00239 0.00184 2.15710 A3 2.15490 0.00008 0.00026 -0.00116 -0.00089 2.15401 A4 2.16653 -0.00002 0.00199 -0.00552 -0.00385 2.16268 A5 1.80173 -0.00011 0.00051 -0.00162 -0.00075 1.80098 A6 2.15460 0.00011 0.00025 -0.00125 -0.00097 2.15363 A7 2.15590 -0.00018 -0.00052 0.00258 0.00200 2.15790 A8 1.97269 0.00007 0.00027 -0.00133 -0.00103 1.97166 A9 2.22051 0.00009 -0.00171 0.01099 0.00913 2.22963 A10 1.84797 0.00001 -0.00190 0.01145 0.00947 1.85744 A11 1.65396 -0.00014 0.00224 -0.00984 -0.00747 1.64649 A12 1.85758 0.00014 0.00267 -0.00610 -0.00367 1.85391 A13 1.97687 -0.00005 0.00001 0.00019 0.00018 1.97705 A14 2.15851 0.00017 0.00005 -0.00031 -0.00029 2.15821 A15 2.14780 -0.00013 -0.00006 0.00012 0.00011 2.14791 A16 1.70380 -0.00008 -0.00057 0.00452 0.00375 1.70755 A17 1.91144 0.00017 -0.00056 0.00921 0.00832 1.91976 A18 1.97645 -0.00002 -0.00005 0.00002 0.00004 1.97649 A19 2.14845 -0.00019 0.00031 0.00051 0.00044 2.14889 A20 2.15829 0.00021 -0.00026 -0.00053 -0.00048 2.15781 A21 2.09860 0.00027 0.00004 -0.00086 -0.00068 2.09792 A22 2.18911 -0.00018 0.00011 0.00073 0.00056 2.18967 A23 1.99547 -0.00010 -0.00015 0.00013 0.00012 1.99559 A24 2.18843 -0.00011 0.00018 0.00055 0.00043 2.18886 A25 2.09868 0.00026 0.00001 -0.00083 -0.00067 2.09802 A26 1.99606 -0.00015 -0.00019 0.00028 0.00024 1.99630 D1 -1.95346 -0.00005 0.00260 -0.01450 -0.01171 -1.96518 D2 -1.84421 -0.00007 0.00287 -0.01405 -0.01145 -1.85566 D3 1.18811 -0.00005 0.00280 -0.01527 -0.01228 1.17582 D4 1.29736 -0.00007 0.00307 -0.01482 -0.01202 1.28534 D5 3.14154 -0.00001 -0.00018 0.00084 0.00062 -3.14102 D6 0.00237 -0.00005 -0.00004 0.00059 0.00049 0.00286 D7 -0.00008 -0.00001 0.00004 -0.00002 0.00000 -0.00008 D8 -3.13925 -0.00005 0.00019 -0.00026 -0.00014 -3.13939 D9 2.25480 -0.00009 -0.00045 0.00319 0.00234 2.25714 D10 -1.77354 -0.00028 -0.00223 0.01060 0.00893 -1.76461 D11 -1.24413 0.00004 0.00138 -0.00453 -0.00313 -1.24726 D12 -1.36694 0.00005 0.00193 -0.00736 -0.00544 -1.37238 D13 1.89966 0.00001 0.00152 -0.00476 -0.00325 1.89641 D14 1.77685 0.00002 0.00206 -0.00758 -0.00557 1.77128 D15 -2.29350 0.00009 0.00182 -0.00916 -0.00736 -2.30087 D16 1.78125 0.00024 0.00008 -0.00311 -0.00317 1.77808 D17 -1.27854 -0.00012 0.00404 -0.01456 -0.01032 -1.28887 D18 1.86929 -0.00011 0.00419 -0.01472 -0.01042 1.85887 D19 -0.00202 0.00001 -0.00068 0.00265 0.00196 -0.00006 D20 -3.13738 0.00002 -0.00054 0.00249 0.00187 -3.13551 D21 3.13408 0.00002 -0.00083 0.00285 0.00211 3.13619 D22 -0.00127 0.00003 -0.00069 0.00269 0.00201 0.00074 D23 -1.97838 0.00009 0.00276 -0.01659 -0.01417 -1.99255 D24 1.16153 0.00009 0.00336 -0.01895 -0.01599 1.14553 D25 0.00283 0.00000 0.00061 -0.00209 -0.00146 0.00138 D26 -3.14045 0.00000 0.00121 -0.00445 -0.00328 3.13946 D27 -3.13841 -0.00003 -0.00005 -0.00037 -0.00019 -3.13860 D28 0.00150 -0.00003 0.00055 -0.00273 -0.00201 -0.00051 D29 0.12341 0.00008 -0.00731 0.03415 0.02682 0.15023 D30 -3.02410 0.00006 -0.00744 0.03430 0.02691 -2.99719 D31 -3.01978 0.00007 -0.00674 0.03191 0.02509 -2.99469 D32 0.11590 0.00006 -0.00687 0.03206 0.02518 0.14107 Item Value Threshold Converged? Maximum Force 0.000668 0.000450 NO RMS Force 0.000200 0.000300 YES Maximum Displacement 0.037803 0.001800 NO RMS Displacement 0.011168 0.001200 NO Predicted change in Energy=-3.180800D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.516212 -0.668706 -0.369825 2 1 0 -1.709619 -1.273338 -0.760475 3 1 0 -3.355055 -1.257783 -0.018958 4 6 0 -2.483953 0.656742 -0.323335 5 1 0 -3.294047 1.259540 0.069373 6 1 0 -1.649486 1.248351 -0.674294 7 6 0 0.929562 1.514687 0.521036 8 1 0 0.195050 1.135042 1.216796 9 1 0 0.938753 2.593005 0.456079 10 6 0 0.903853 -1.505576 0.500419 11 1 0 0.966025 -2.583942 0.512931 12 1 0 0.056656 -1.120769 1.050216 13 6 0 1.787509 -0.730961 -0.134211 14 1 0 2.625394 -1.181732 -0.677737 15 6 0 1.751212 0.734912 -0.186792 16 1 0 2.479535 1.180986 -0.872945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081101 0.000000 3 H 1.083409 1.804868 0.000000 4 C 1.326656 2.125063 2.125293 0.000000 5 H 2.125102 3.100731 2.519611 1.083437 0.000000 6 H 2.125800 2.523878 3.101474 1.081439 1.804923 7 C 4.175428 4.047299 5.131873 3.619546 4.255346 8 H 3.622405 3.652076 4.456001 3.126952 3.675034 9 H 4.822620 4.841744 5.787142 4.008930 4.454690 10 C 3.626916 2.911018 4.297610 4.102612 5.045199 11 H 4.071040 3.240111 4.551191 4.806634 5.754765 12 H 2.973302 2.534089 3.577943 3.391295 4.225533 13 C 4.310616 3.593924 5.170763 4.495207 5.461296 14 H 5.176304 4.336771 6.017105 5.441601 6.446532 15 C 4.496060 4.042219 5.483882 4.238087 5.078926 16 H 5.350886 4.856477 6.381170 5.021267 5.850503 6 7 8 9 10 6 H 0.000000 7 C 2.855036 0.000000 8 H 2.644120 1.080611 0.000000 9 H 3.128069 1.080312 1.804838 0.000000 10 C 3.934921 3.020443 2.826387 4.098970 0.000000 11 H 4.789246 4.098799 3.862729 5.177331 1.080229 12 H 3.390808 2.826238 2.266183 3.863057 1.080785 13 C 4.002787 2.491657 2.800556 3.481031 1.335527 14 H 4.917308 3.403466 3.855292 4.287066 2.111073 15 C 3.473618 1.335731 2.133496 2.127412 2.492000 16 H 4.134346 2.111151 3.096450 2.476714 3.403897 11 12 13 14 15 11 H 0.000000 12 H 1.804579 0.000000 13 C 2.127714 2.133230 0.000000 14 H 2.477375 3.096442 1.095749 0.000000 15 C 3.481512 2.800939 1.467265 2.163042 0.000000 16 H 4.287895 3.855770 2.163370 2.375251 1.095556 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 -2.530647 -0.654625 -0.179205 2 1 0 -1.760389 -1.265552 -0.628926 3 1 0 -3.343183 -1.237311 0.237974 4 6 0 -2.487063 0.670750 -0.140485 5 1 0 -3.260662 1.279873 0.311566 6 1 0 -1.678881 1.255996 -0.557426 7 6 0 0.986693 1.510453 0.433129 8 1 0 0.306177 1.137721 1.185252 9 1 0 0.997172 2.588467 0.363484 10 6 0 0.941655 -1.509646 0.426252 11 1 0 0.998252 -2.588327 0.438073 12 1 0 0.141973 -1.117745 1.038640 13 6 0 1.777936 -0.742667 -0.278027 14 1 0 2.568432 -1.200451 -0.883185 15 6 0 1.746310 0.723216 -0.333302 16 1 0 2.421794 1.162446 -1.075624 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3431072 1.6655535 1.2828450 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 130.9034654700 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: "H:\Computational Lab Y3\Exercise 1\Reactants_jmol_wiki_opt_cl8614.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000205 -0.000163 0.000406 Ang= 0.06 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) = 0.712276949245E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001207389 -0.001042609 0.000748716 2 1 0.000594062 -0.000152621 -0.000476527 3 1 0.000641783 0.000448189 -0.000312479 4 6 -0.001295612 0.001169165 0.000582291 5 1 0.000621355 -0.000446213 -0.000339997 6 1 0.000679043 -0.000008966 -0.000224649 7 6 0.000489616 -0.000598770 -0.000291900 8 1 -0.000326335 -0.000052966 0.000322152 9 1 -0.000028804 -0.000107688 0.000005945 10 6 0.000216854 0.000605868 -0.000327361 11 1 0.000074103 0.000089752 0.000013896 12 1 -0.000463075 0.000101247 0.000283339 13 6 0.000486175 -0.001313868 -0.000117515 14 1 -0.000222615 0.000382110 0.000177953 15 6 -0.000024916 0.001309591 -0.000115701 16 1 -0.000234244 -0.000382222 0.000071837 ------------------------------------------------------------------- Cartesian Forces: Max 0.001313868 RMS 0.000557224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000841797 RMS 0.000256456 Search for a local minimum. Step number 18 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 DE= -4.55D-06 DEPred=-3.18D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 7.57D-02 DXNew= 1.0034D+00 2.2719D-01 Trust test= 1.43D+00 RLast= 7.57D-02 DXMaxT set to 5.97D-01 ITU= 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00001 0.00040 0.00120 0.00752 0.01170 Eigenvalues --- 0.01398 0.01794 0.01997 0.02149 0.02230 Eigenvalues --- 0.02542 0.02978 0.03470 0.03756 0.04165 Eigenvalues --- 0.06752 0.09636 0.12345 0.13796 0.14903 Eigenvalues --- 0.15127 0.15942 0.16000 0.16000 0.16032 Eigenvalues --- 0.17048 0.19003 0.21263 0.34298 0.34365 Eigenvalues --- 0.34635 0.35189 0.35514 0.35867 0.35959 Eigenvalues --- 0.35976 0.36625 0.37943 0.56423 0.57079 Eigenvalues --- 0.60947 2.35759 Eigenvalue 1 is 1.23D-05 Eigenvector: D29 D30 D31 D32 R4 1 -0.34209 -0.33625 -0.32681 -0.32097 -0.30927 R5 D24 D23 D4 D3 1 0.27323 0.25716 0.24108 0.17054 0.16983 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-3.76814802D-06. DidBck=F Rises=F RFO-DIIS coefs: 4.55862 -7.36664 9.56588 -5.75787 0.00000 Iteration 1 RMS(Cart)= 0.08241731 RMS(Int)= 0.00384887 Iteration 2 RMS(Cart)= 0.00458891 RMS(Int)= 0.00141978 Iteration 3 RMS(Cart)= 0.00000884 RMS(Int)= 0.00141976 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00141976 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04298 0.00064 -0.00180 -0.00405 -0.00531 2.03768 R2 2.04735 -0.00084 0.00164 0.00466 0.00630 2.05364 R3 2.50702 0.00066 -0.00070 -0.00153 -0.00122 2.50579 R4 5.50103 0.00005 0.04358 0.11775 0.15919 5.66021 R5 4.78873 -0.00005 -0.01558 -0.06739 -0.08064 4.70809 R6 2.04740 -0.00084 0.00166 0.00471 0.00637 2.05377 R7 2.04362 0.00054 -0.00124 -0.00339 -0.00403 2.03959 R8 5.39524 -0.00003 -0.01834 -0.01291 -0.03140 5.36383 R9 4.99666 0.00000 0.06089 0.09997 0.16089 5.15755 R10 2.04206 0.00046 -0.00047 -0.00228 -0.00253 2.03953 R11 2.04149 -0.00011 0.00000 0.00024 0.00024 2.04173 R12 2.52417 -0.00049 0.00048 0.00038 0.00036 2.52453 R13 2.04134 -0.00009 -0.00009 -0.00008 -0.00018 2.04116 R14 2.04239 0.00052 -0.00096 -0.00145 -0.00116 2.04123 R15 2.52378 -0.00032 0.00006 0.00021 -0.00043 2.52335 R16 2.07067 -0.00042 0.00091 0.00271 0.00362 2.07429 R17 2.77273 0.00023 -0.00065 -0.00282 -0.00452 2.76820 R18 2.07030 -0.00036 0.00076 0.00228 0.00304 2.07334 A1 1.97208 0.00009 -0.00220 -0.00388 -0.00653 1.96555 A2 2.15710 -0.00020 0.00419 0.00774 0.01282 2.16992 A3 2.15401 0.00011 -0.00199 -0.00386 -0.00629 2.14771 A4 2.16268 0.00000 -0.01074 -0.01884 -0.03151 2.13117 A5 1.80098 -0.00012 -0.00667 -0.00260 -0.00681 1.79418 A6 2.15363 0.00015 -0.00225 -0.00413 -0.00684 2.14679 A7 2.15790 -0.00025 0.00476 0.00840 0.01409 2.17199 A8 1.97166 0.00010 -0.00251 -0.00427 -0.00725 1.96441 A9 2.22963 0.00013 0.01977 0.04852 0.06773 2.29737 A10 1.85744 0.00002 0.01935 0.05009 0.07084 1.92828 A11 1.64649 -0.00013 -0.02022 -0.03065 -0.05001 1.59648 A12 1.85391 0.00017 -0.01501 -0.01821 -0.03570 1.81821 A13 1.97705 -0.00004 0.00030 0.00150 0.00236 1.97941 A14 2.15821 0.00022 -0.00047 -0.00178 -0.00213 2.15608 A15 2.14791 -0.00017 0.00017 0.00028 -0.00023 2.14768 A16 1.70755 -0.00005 0.00776 0.02722 0.03374 1.74129 A17 1.91976 0.00021 0.01380 0.04358 0.05466 1.97442 A18 1.97649 -0.00001 -0.00036 0.00091 0.00114 1.97762 A19 2.14889 -0.00026 0.00253 0.00065 0.00128 2.15018 A20 2.15781 0.00027 -0.00217 -0.00157 -0.00247 2.15534 A21 2.09792 0.00035 -0.00134 -0.00376 -0.00309 2.09483 A22 2.18967 -0.00022 0.00136 0.00317 0.00046 2.19013 A23 1.99559 -0.00013 -0.00003 0.00057 0.00255 1.99814 A24 2.18886 -0.00014 0.00136 0.00247 0.00086 2.18971 A25 2.09802 0.00033 -0.00141 -0.00373 -0.00366 2.09436 A26 1.99630 -0.00020 0.00006 0.00124 0.00280 1.99910 D1 -1.96518 -0.00006 -0.02576 -0.05840 -0.08232 -2.04750 D2 -1.85566 -0.00009 -0.02402 -0.05780 -0.08263 -1.93829 D3 1.17582 -0.00005 -0.02715 -0.06097 -0.08609 1.08973 D4 1.28534 -0.00008 -0.02541 -0.06037 -0.08640 1.19894 D5 -3.14102 -0.00002 0.00168 0.00281 0.00452 -3.13651 D6 0.00286 -0.00005 0.00142 0.00209 0.00395 0.00680 D7 -0.00008 -0.00001 0.00014 -0.00003 0.00037 0.00028 D8 -3.13939 -0.00005 -0.00012 -0.00075 -0.00020 -3.13959 D9 2.25714 -0.00013 0.00536 0.00729 0.01053 2.26767 D10 -1.76461 -0.00037 0.01528 0.04488 0.06442 -1.70019 D11 -1.24726 0.00004 -0.01012 -0.01766 -0.02765 -1.27491 D12 -1.37238 0.00006 -0.01529 -0.02892 -0.04476 -1.41714 D13 1.89641 0.00001 -0.01036 -0.01831 -0.02817 1.86824 D14 1.77128 0.00003 -0.01552 -0.02956 -0.04527 1.72601 D15 -2.30087 0.00013 -0.01601 -0.03359 -0.04802 -2.34889 D16 1.77808 0.00032 -0.00302 -0.01552 -0.02013 1.75794 D17 -1.28887 -0.00015 -0.03105 -0.05108 -0.08020 -1.36907 D18 1.85887 -0.00012 -0.03199 -0.04778 -0.07862 1.78025 D19 -0.00006 -0.00001 0.00595 0.00375 0.01003 0.00997 D20 -3.13551 0.00003 0.00500 0.00706 0.01161 -3.12390 D21 3.13619 -0.00003 0.00663 0.00231 0.00988 -3.13711 D22 0.00074 0.00000 0.00569 0.00561 0.01146 0.01220 D23 -1.99255 0.00010 -0.02585 -0.07932 -0.10744 -2.09999 D24 1.14553 0.00011 -0.03086 -0.08504 -0.11861 1.02692 D25 0.00138 0.00003 -0.00424 -0.00296 -0.00709 -0.00572 D26 3.13946 0.00004 -0.00925 -0.00868 -0.01826 3.12120 D27 -3.13860 -0.00004 -0.00160 0.00212 0.00247 -3.13613 D28 -0.00051 -0.00002 -0.00661 -0.00359 -0.00870 -0.00921 D29 0.15023 0.00009 0.06392 0.13886 0.20273 0.35296 D30 -2.99719 0.00006 0.06482 0.13571 0.20120 -2.79599 D31 -2.99469 0.00010 0.05916 0.13342 0.19209 -2.80260 D32 0.14107 0.00007 0.06006 0.13027 0.19056 0.33164 Item Value Threshold Converged? Maximum Force 0.000842 0.000450 NO RMS Force 0.000256 0.000300 YES Maximum Displacement 0.283239 0.001800 NO RMS Displacement 0.082361 0.001200 NO Predicted change in Energy=-1.579516D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.564794 -0.672876 -0.402945 2 1 0 -1.786162 -1.302454 -0.803042 3 1 0 -3.438127 -1.237556 -0.087618 4 6 0 -2.478981 0.646029 -0.296056 5 1 0 -3.276099 1.259694 0.115249 6 1 0 -1.624262 1.229090 -0.603293 7 6 0 0.960371 1.528371 0.531045 8 1 0 0.314763 1.166006 1.316356 9 1 0 0.922222 2.600692 0.404482 10 6 0 0.911250 -1.509977 0.482441 11 1 0 1.006392 -2.584564 0.536341 12 1 0 -0.000647 -1.138799 0.926785 13 6 0 1.826275 -0.722743 -0.088541 14 1 0 2.731348 -1.161738 -0.527853 15 6 0 1.737260 0.734288 -0.210954 16 1 0 2.384369 1.166995 -0.984117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078292 0.000000 3 H 1.086741 1.801397 0.000000 4 C 1.326008 2.129229 2.123982 0.000000 5 H 2.123512 3.102865 2.510710 1.086809 0.000000 6 H 2.131247 2.544568 3.104894 1.079305 1.801611 7 C 4.259649 4.163748 5.232579 3.645787 4.265296 8 H 3.824830 3.872857 4.672519 3.267300 3.787575 9 H 4.850511 4.901837 5.829833 3.984926 4.416767 10 C 3.683413 2.995257 4.395027 4.092442 5.033865 11 H 4.158146 3.352030 4.685883 4.824670 5.770214 12 H 2.925767 2.491415 3.585392 3.289846 4.140041 13 C 4.402592 3.727771 5.289514 4.522369 5.477755 14 H 5.320123 4.528071 6.185626 5.519898 6.508942 15 C 4.530412 4.112589 5.539676 4.218022 5.051359 16 H 5.311977 4.850185 6.362942 4.939332 5.766983 6 7 8 9 10 6 H 0.000000 7 C 2.838418 0.000000 8 H 2.729258 1.079274 0.000000 9 H 3.062921 1.080437 1.805227 0.000000 10 C 3.887175 3.039134 2.865675 4.111423 0.000000 11 H 4.771065 4.113196 3.892756 5.187615 1.080136 12 H 3.253331 2.862510 2.358680 3.886937 1.080172 13 C 3.997602 2.490219 2.797459 3.479310 1.335301 14 H 4.969214 3.390327 3.828757 4.277624 2.110621 15 C 3.420320 1.335922 2.131327 2.127560 2.489943 16 H 4.027158 2.110469 3.094422 2.474180 3.389255 11 12 13 14 15 11 H 0.000000 12 H 1.804664 0.000000 13 C 2.128160 2.131111 0.000000 14 H 2.476371 3.095205 1.097665 0.000000 15 C 3.479568 2.797003 1.464871 2.164151 0.000000 16 H 4.276074 3.828385 2.164402 2.398243 1.097163 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 -2.588895 -0.642832 -0.195988 2 1 0 -1.853332 -1.285736 -0.652426 3 1 0 -3.440606 -1.193474 0.194380 4 6 0 -2.478252 0.675638 -0.108267 5 1 0 -3.231524 1.302962 0.360988 6 1 0 -1.644205 1.244967 -0.489223 7 6 0 1.027751 1.519255 0.428403 8 1 0 0.443786 1.171637 1.266842 9 1 0 0.992771 2.590947 0.295749 10 6 0 0.937021 -1.518476 0.411212 11 1 0 1.022854 -2.593759 0.466831 12 1 0 0.069033 -1.131841 0.924906 13 6 0 1.812230 -0.747880 -0.239342 14 1 0 2.672983 -1.202196 -0.746857 15 6 0 1.731684 0.709178 -0.367173 16 1 0 2.319009 1.127205 -1.194258 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3339370 1.6359180 1.2631870 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 130.6118132944 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: "H:\Computational Lab Y3\Exercise 1\Reactants_jmol_wiki_opt_cl8614.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.001696 -0.001691 0.003023 Ang= 0.44 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) = 0.711951749950E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003229268 -0.001956866 0.001785788 2 1 0.001672302 -0.000096305 -0.001161497 3 1 0.001636309 0.001067698 -0.000700415 4 6 -0.003242927 0.002433539 0.001577243 5 1 0.001487607 -0.001117284 -0.000890372 6 1 0.001758805 -0.000411641 -0.000611133 7 6 0.000781855 -0.001122942 -0.000820931 8 1 -0.000766798 -0.000134925 0.000743738 9 1 0.000164440 -0.000177665 0.000289482 10 6 -0.000016949 0.001014146 -0.000685519 11 1 0.000272582 0.000143682 0.000321825 12 1 -0.000916281 0.000171730 0.000421741 13 6 0.001674475 -0.003577577 -0.000296316 14 1 -0.000708507 0.001055740 0.000381868 15 6 -0.000035561 0.003769573 -0.000672834 16 1 -0.000532084 -0.001060903 0.000317333 ------------------------------------------------------------------- Cartesian Forces: Max 0.003769573 RMS 0.001391526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002072997 RMS 0.000610168 Search for a local minimum. Step number 19 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 19 DE= -3.25D-05 DEPred=-1.58D-05 R= 2.06D+00 TightC=F SS= 1.41D+00 RLast= 5.60D-01 DXNew= 1.0034D+00 1.6786D+00 Trust test= 2.06D+00 RLast= 5.60D-01 DXMaxT set to 1.00D+00 ITU= 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00006 0.00045 0.00119 0.00727 0.01088 Eigenvalues --- 0.01417 0.01791 0.02021 0.02148 0.02234 Eigenvalues --- 0.02537 0.02941 0.03287 0.03622 0.04204 Eigenvalues --- 0.06847 0.09566 0.12243 0.13536 0.14690 Eigenvalues --- 0.14976 0.15975 0.16000 0.16000 0.16032 Eigenvalues --- 0.17175 0.18482 0.21019 0.34098 0.34300 Eigenvalues --- 0.34655 0.34688 0.35377 0.35867 0.35968 Eigenvalues --- 0.35977 0.36638 0.38651 0.56488 0.59910 Eigenvalues --- 0.60951 1.68842 Eigenvalue 1 is 6.29D-05 Eigenvector: D29 D30 D31 D32 R4 1 -0.36446 -0.36209 -0.34599 -0.34362 -0.28668 R9 D24 D23 D4 D3 1 -0.28592 0.21883 0.19948 0.14810 0.14291 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-2.28857857D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.17677 -6.55137 4.66715 0.00000 1.70745 Iteration 1 RMS(Cart)= 0.08254275 RMS(Int)= 0.00431432 Iteration 2 RMS(Cart)= 0.00453301 RMS(Int)= 0.00251763 Iteration 3 RMS(Cart)= 0.00001798 RMS(Int)= 0.00251761 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00251761 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03768 0.00166 0.00789 -0.00152 0.00540 2.04307 R2 2.05364 -0.00207 -0.00883 0.00150 -0.00734 2.04631 R3 2.50579 0.00096 0.00307 -0.00127 -0.00015 2.50565 R4 5.66021 0.00011 -0.23279 0.06798 -0.16124 5.49898 R5 4.70809 -0.00015 0.18057 -0.02266 0.15400 4.86209 R6 2.05377 -0.00206 -0.00890 0.00152 -0.00737 2.04640 R7 2.03959 0.00134 0.00658 -0.00139 0.00401 2.04360 R8 5.36383 0.00000 -0.01157 0.01023 -0.00150 5.36234 R9 5.15755 -0.00005 -0.10640 0.05009 -0.05594 5.10161 R10 2.03953 0.00109 0.00382 -0.00058 0.00300 2.04253 R11 2.04173 -0.00022 -0.00040 0.00007 -0.00032 2.04141 R12 2.52453 -0.00091 -0.00156 0.00045 -0.00020 2.52433 R13 2.04116 -0.00010 -0.00011 0.00017 0.00006 2.04122 R14 2.04123 0.00097 0.00364 -0.00105 0.00106 2.04229 R15 2.52335 -0.00031 -0.00078 0.00059 0.00116 2.52451 R16 2.07429 -0.00116 -0.00494 0.00070 -0.00424 2.07005 R17 2.76820 0.00124 0.00441 0.00061 0.00701 2.77522 R18 2.07334 -0.00096 -0.00414 0.00071 -0.00343 2.06991 A1 1.96555 0.00021 0.00768 -0.00149 0.00712 1.97266 A2 2.16992 -0.00047 -0.01516 0.00305 -0.01397 2.15595 A3 2.14771 0.00026 0.00748 -0.00156 0.00686 2.15458 A4 2.13117 0.00020 0.01582 -0.00841 0.01062 2.14179 A5 1.79418 -0.00003 -0.01424 0.00233 -0.01656 1.77762 A6 2.14679 0.00036 0.00814 -0.00161 0.00756 2.15435 A7 2.17199 -0.00063 -0.01649 0.00323 -0.01532 2.15667 A8 1.96441 0.00027 0.00835 -0.00163 0.00776 1.97216 A9 2.29737 0.00043 -0.09776 0.02376 -0.07355 2.22381 A10 1.92828 0.00018 -0.10304 0.02636 -0.07860 1.84968 A11 1.59648 -0.00007 0.05483 -0.01368 0.03913 1.63561 A12 1.81821 0.00033 -0.01224 -0.00568 -0.01404 1.80418 A13 1.97941 -0.00009 -0.00241 0.00032 -0.00299 1.97642 A14 2.15608 0.00044 0.00299 -0.00113 0.00228 2.15836 A15 2.14768 -0.00036 -0.00057 0.00081 0.00071 2.14839 A16 1.74129 0.00011 -0.04297 0.01274 -0.02802 1.71327 A17 1.97442 0.00034 -0.11786 0.02215 -0.09129 1.88312 A18 1.97762 0.00003 -0.00125 0.00021 -0.00221 1.97541 A19 2.15018 -0.00053 -0.00282 0.00150 0.00206 2.15223 A20 2.15534 0.00050 0.00407 -0.00170 0.00020 2.15554 A21 2.09483 0.00091 0.00801 -0.00039 0.00418 2.09902 A22 2.19013 -0.00049 -0.00766 0.00056 -0.00013 2.19000 A23 1.99814 -0.00041 -0.00034 -0.00021 -0.00399 1.99415 A24 2.18971 -0.00037 -0.00582 0.00013 -0.00008 2.18963 A25 2.09436 0.00093 0.00762 -0.00012 0.00470 2.09906 A26 1.99910 -0.00056 -0.00179 -0.00001 -0.00461 1.99448 D1 -2.04750 -0.00008 0.11891 -0.02420 0.09160 -1.95590 D2 -1.93829 -0.00018 0.11609 -0.02676 0.09081 -1.84748 D3 1.08973 -0.00001 0.12362 -0.02470 0.09533 1.18506 D4 1.19894 -0.00012 0.12079 -0.02726 0.09454 1.29348 D5 -3.13651 -0.00010 -0.00505 0.00060 -0.00429 -3.14080 D6 0.00680 -0.00011 -0.00427 0.00032 -0.00453 0.00228 D7 0.00028 -0.00002 0.00014 0.00005 -0.00018 0.00010 D8 -3.13959 -0.00004 0.00092 -0.00022 -0.00042 -3.14001 D9 2.26767 -0.00053 -0.02320 -0.00199 -0.02126 2.24640 D10 -1.70019 -0.00090 -0.10052 0.02321 -0.08505 -1.78524 D11 -1.27491 0.00002 0.01142 -0.00823 0.00260 -1.27231 D12 -1.41714 0.00009 0.03321 -0.01375 0.02116 -1.39598 D13 1.86824 0.00001 0.01212 -0.00848 0.00239 1.87063 D14 1.72601 0.00008 0.03391 -0.01399 0.02094 1.74695 D15 -2.34889 0.00046 0.07145 -0.01479 0.05452 -2.29437 D16 1.75794 0.00079 0.05212 -0.01002 0.04400 1.80195 D17 -1.36907 -0.00026 0.05322 -0.01852 0.03158 -1.33749 D18 1.78025 -0.00015 0.04958 -0.01849 0.02922 1.80947 D19 0.00997 -0.00009 -0.01052 0.00195 -0.00945 0.00051 D20 -3.12390 0.00002 -0.01416 0.00198 -0.01181 -3.13571 D21 -3.13711 -0.00027 -0.00843 0.00238 -0.00776 3.13831 D22 0.01220 -0.00017 -0.01207 0.00241 -0.01012 0.00209 D23 -2.09999 0.00013 0.16700 -0.04286 0.12860 -1.97139 D24 1.02692 0.00018 0.17884 -0.04676 0.13759 1.16451 D25 -0.00572 0.00017 0.00768 -0.00053 0.00658 0.00086 D26 3.12120 0.00022 0.01952 -0.00443 0.01557 3.13677 D27 -3.13613 -0.00012 -0.00065 -0.00052 -0.00488 -3.14100 D28 -0.00921 -0.00007 0.01119 -0.00442 0.00412 -0.00510 D29 0.35296 0.00017 -0.23678 0.06576 -0.17139 0.18157 D30 -2.79599 0.00008 -0.23330 0.06573 -0.16913 -2.96511 D31 -2.80260 0.00023 -0.22555 0.06205 -0.16281 -2.96541 D32 0.33164 0.00014 -0.22208 0.06202 -0.16055 0.17109 Item Value Threshold Converged? Maximum Force 0.002073 0.000450 NO RMS Force 0.000610 0.000300 NO Maximum Displacement 0.323373 0.001800 NO RMS Displacement 0.083512 0.001200 NO Predicted change in Energy=-4.147973D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.494526 -0.668475 -0.389662 2 1 0 -1.691705 -1.273711 -0.787215 3 1 0 -3.334991 -1.255637 -0.041176 4 6 0 -2.454707 0.655667 -0.333509 5 1 0 -3.259454 1.260414 0.065681 6 1 0 -1.617029 1.244027 -0.682232 7 6 0 0.927391 1.517117 0.543929 8 1 0 0.232847 1.139983 1.281250 9 1 0 0.925922 2.594773 0.468879 10 6 0 0.897265 -1.507908 0.520493 11 1 0 0.962888 -2.585925 0.538796 12 1 0 0.062602 -1.122770 1.088814 13 6 0 1.761741 -0.731292 -0.138458 14 1 0 2.589691 -1.178811 -0.698975 15 6 0 1.714417 0.735230 -0.200151 16 1 0 2.402825 1.177775 -0.928185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081147 0.000000 3 H 1.082858 1.804796 0.000000 4 C 1.325931 2.123798 2.124486 0.000000 5 H 2.124398 3.099525 2.519452 1.082907 0.000000 6 H 2.124444 2.521031 3.100107 1.081425 1.804772 7 C 4.166284 4.052200 5.118439 3.598692 4.221882 8 H 3.674375 3.715961 4.496363 3.172532 3.699767 9 H 4.804721 4.836828 5.765517 3.979021 4.411400 10 C 3.610716 2.909933 4.276809 4.079962 5.014855 11 H 4.061078 3.244545 4.536276 4.790490 5.731172 12 H 2.988507 2.572908 3.583039 3.394508 4.214548 13 C 4.264136 3.555474 5.124557 4.442988 5.405642 14 H 5.119119 4.283357 5.961582 5.380040 6.383339 15 C 4.440890 3.997769 5.430041 4.172016 5.008581 16 H 5.261435 4.774393 6.295301 4.921571 5.749435 6 7 8 9 10 6 H 0.000000 7 C 2.837627 0.000000 8 H 2.699654 1.080862 0.000000 9 H 3.100995 1.080267 1.804636 0.000000 10 C 3.916806 3.025266 2.833996 4.103106 0.000000 11 H 4.776549 4.103199 3.868668 5.181302 1.080167 12 H 3.399925 2.830859 2.277294 3.866493 1.080732 13 C 3.951413 2.493418 2.802635 3.482838 1.335915 14 H 4.854578 3.402364 3.853935 4.286252 2.111803 15 C 3.404382 1.335819 2.133875 2.127728 2.493739 16 H 4.027916 2.111677 3.097069 2.478087 3.402686 11 12 13 14 15 11 H 0.000000 12 H 1.803845 0.000000 13 C 2.129907 2.132259 0.000000 14 H 2.481639 3.096048 1.095424 0.000000 15 C 3.484381 2.800373 1.468582 2.162981 0.000000 16 H 4.288460 3.851939 2.163145 2.375070 1.095347 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 -2.509874 -0.653127 -0.184776 2 1 0 -1.747053 -1.265410 -0.645312 3 1 0 -3.322032 -1.233141 0.235422 4 6 0 -2.456924 0.670926 -0.138157 5 1 0 -3.221529 1.282741 0.324174 6 1 0 -1.647556 1.252156 -0.558364 7 6 0 0.992220 1.512731 0.449511 8 1 0 0.359351 1.143289 1.244025 9 1 0 0.991458 2.590065 0.369958 10 6 0 0.940649 -1.512087 0.442399 11 1 0 1.000591 -2.590445 0.460042 12 1 0 0.158957 -1.118996 1.076764 13 6 0 1.751994 -0.744024 -0.290041 14 1 0 2.527246 -1.199417 -0.915785 15 6 0 1.709174 0.722531 -0.354213 16 1 0 2.337128 1.157461 -1.139257 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2964932 1.6969437 1.3044812 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 131.0912907426 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: "H:\Computational Lab Y3\Exercise 1\Reactants_jmol_wiki_opt_cl8614.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.001516 0.000063 -0.002710 Ang= -0.36 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) = 0.712084676021E-01 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001065326 -0.001942182 0.000591666 2 1 0.000608247 -0.000262774 -0.000440873 3 1 0.000443185 0.000264677 -0.000230548 4 6 -0.001094571 0.002053895 0.000569493 5 1 0.000428689 -0.000280989 -0.000256278 6 1 0.000735324 0.000126492 -0.000208400 7 6 0.000454685 -0.000954069 -0.000422602 8 1 -0.000165845 -0.000045417 0.000230993 9 1 0.000060818 -0.000102334 0.000027199 10 6 0.000577717 0.001312720 -0.000404712 11 1 0.000268205 0.000197369 -0.000135945 12 1 -0.000641368 0.000079590 0.000231362 13 6 0.000036811 -0.000955512 0.000157161 14 1 -0.000181871 0.000267623 0.000138986 15 6 -0.000268815 0.000517365 0.000067468 16 1 -0.000195884 -0.000276455 0.000085030 ------------------------------------------------------------------- Cartesian Forces: Max 0.002053895 RMS 0.000622894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001731631 RMS 0.000362603 Search for a local minimum. Step number 20 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 17 18 19 20 DE= 1.33D-05 DEPred=-4.15D-05 R=-3.20D-01 Trust test=-3.20D-01 RLast= 5.23D-01 DXMaxT set to 5.02D-01 ITU= -1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- -0.47664 0.00000 0.00021 0.00110 0.00752 Eigenvalues --- 0.01257 0.01398 0.01780 0.02133 0.02202 Eigenvalues --- 0.02369 0.02632 0.02965 0.03289 0.03829 Eigenvalues --- 0.04164 0.07007 0.09737 0.12252 0.14353 Eigenvalues --- 0.14694 0.15283 0.15837 0.16000 0.16005 Eigenvalues --- 0.16065 0.16864 0.20442 0.21136 0.34176 Eigenvalues --- 0.34299 0.34660 0.34911 0.35436 0.35867 Eigenvalues --- 0.35919 0.35995 0.36495 0.42001 0.56175 Eigenvalues --- 0.57138 0.60974 Eigenvalue 2 is 3.98D-06 Eigenvector: R9 D29 D30 D31 D32 1 -0.50612 -0.32747 -0.32699 -0.30987 -0.30939 R4 D17 D18 A12 R5 1 -0.24276 0.21992 0.21942 0.17275 -0.13667 Use linear search instead of GDIIS. RFO step: Lambda=-4.76675045D-01 EMin=-4.76642200D-01 I= 1 Eig= -4.77D-01 Dot1= -2.37D-03 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.37D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 7.60D-04. Quartic linear search produced a step of -0.69368. Maximum step size ( 0.502) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.11897483 RMS(Int)= 0.00718893 Iteration 2 RMS(Cart)= 0.00661052 RMS(Int)= 0.00234573 Iteration 3 RMS(Cart)= 0.00004319 RMS(Int)= 0.00234546 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00234546 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04307 0.00063 -0.00374 0.15742 0.15513 2.19821 R2 2.04631 -0.00056 0.00509 -0.14575 -0.14066 1.90565 R3 2.50565 0.00173 0.00010 0.21991 0.22122 2.72687 R4 5.49898 0.00009 0.11185 0.02026 0.13537 5.63435 R5 4.86209 -0.00013 -0.10683 -0.04754 -0.15875 4.70334 R6 2.04640 -0.00057 0.00511 -0.14787 -0.14275 1.90365 R7 2.04360 0.00059 -0.00278 0.14688 0.14383 2.18742 R8 5.36234 -0.00006 0.00104 -0.00940 -0.00773 5.35461 R9 5.10161 0.00001 0.03881 -0.01052 0.02823 5.12984 R10 2.04253 0.00028 -0.00208 0.06995 0.06762 2.11016 R11 2.04141 -0.00010 0.00022 -0.02013 -0.01991 2.02150 R12 2.52433 -0.00086 0.00014 -0.11717 -0.11884 2.40549 R13 2.04122 -0.00018 -0.00004 -0.03195 -0.03199 2.00923 R14 2.04229 0.00060 -0.00073 0.10608 0.10512 2.14741 R15 2.52451 -0.00109 -0.00080 -0.15521 -0.15555 2.36896 R16 2.07005 -0.00032 0.00294 -0.08305 -0.08011 1.98994 R17 2.77522 -0.00069 -0.00486 -0.07907 -0.08486 2.69036 R18 2.06991 -0.00029 0.00238 -0.07299 -0.07061 1.99930 A1 1.97266 0.00012 -0.00494 0.03170 0.02413 1.99679 A2 2.15595 -0.00034 0.00969 -0.08134 -0.06638 2.08957 A3 2.15458 0.00022 -0.00476 0.04964 0.04225 2.19683 A4 2.14179 -0.00011 -0.00737 0.00109 -0.00255 2.13924 A5 1.77762 -0.00023 0.01149 -0.02257 -0.00676 1.77086 A6 2.15435 0.00024 -0.00524 0.05244 0.04545 2.19979 A7 2.15667 -0.00039 0.01062 -0.09189 -0.07779 2.07888 A8 1.97216 0.00015 -0.00538 0.03946 0.03234 2.00451 A9 2.22381 0.00003 0.05102 0.02872 0.07919 2.30301 A10 1.84968 -0.00004 0.05452 0.00849 0.06283 1.91251 A11 1.63561 -0.00019 -0.02714 -0.00286 -0.02924 1.60637 A12 1.80418 0.00031 0.00974 0.05671 0.06494 1.86912 A13 1.97642 0.00000 0.00208 0.00117 0.00298 1.97940 A14 2.15836 0.00022 -0.00158 0.04935 0.04548 2.20385 A15 2.14839 -0.00022 -0.00050 -0.05068 -0.04973 2.09866 A16 1.71327 -0.00007 0.01944 0.02738 0.05397 1.76724 A17 1.88312 0.00038 0.06333 0.06342 0.12747 2.01059 A18 1.97541 0.00007 0.00153 0.02687 0.02870 2.00411 A19 2.15223 -0.00058 -0.00143 -0.13122 -0.13195 2.02028 A20 2.15554 0.00051 -0.00014 0.10435 0.10319 2.25873 A21 2.09902 0.00025 -0.00290 0.07547 0.07267 2.17168 A22 2.19000 -0.00019 0.00009 -0.05531 -0.05547 2.13453 A23 1.99415 -0.00006 0.00277 -0.02008 -0.01719 1.97696 A24 2.18963 -0.00017 0.00005 -0.05496 -0.05780 2.13184 A25 2.09906 0.00026 -0.00326 0.08315 0.08115 2.18020 A26 1.99448 -0.00009 0.00320 -0.02831 -0.02391 1.97057 D1 -1.95590 -0.00010 -0.06354 -0.01156 -0.07697 -2.03288 D2 -1.84748 -0.00012 -0.06299 -0.02873 -0.09249 -1.93997 D3 1.18506 -0.00016 -0.06613 -0.01066 -0.07693 1.10813 D4 1.29348 -0.00018 -0.06558 -0.02783 -0.09244 1.20104 D5 -3.14080 0.00005 0.00298 -0.00481 -0.00496 3.13743 D6 0.00228 -0.00004 0.00314 -0.00443 -0.00432 -0.00204 D7 0.00010 -0.00002 0.00013 -0.00382 -0.00492 -0.00481 D8 -3.14001 -0.00011 0.00029 -0.00344 -0.00428 3.13890 D9 2.24640 0.00000 0.01475 -0.04222 -0.03197 2.21444 D10 -1.78524 -0.00053 0.05900 -0.14918 -0.08998 -1.87522 D11 -1.27231 0.00012 -0.00181 0.00541 0.00100 -1.27131 D12 -1.39598 0.00016 -0.01468 0.02401 0.00692 -1.38906 D13 1.87063 0.00003 -0.00166 0.00573 0.00154 1.87217 D14 1.74695 0.00008 -0.01453 0.02433 0.00746 1.75442 D15 -2.29437 0.00011 -0.03782 0.05909 0.01973 -2.27464 D16 1.80195 0.00032 -0.03052 0.09959 0.06745 1.86940 D17 -1.33749 -0.00027 -0.02191 -0.05272 -0.07721 -1.41470 D18 1.80947 -0.00014 -0.02027 -0.02119 -0.04348 1.76600 D19 0.00051 -0.00003 0.00656 -0.01677 -0.01056 -0.01005 D20 -3.13571 0.00010 0.00819 0.01475 0.02317 -3.11253 D21 3.13831 -0.00017 0.00539 -0.07003 -0.06485 3.07346 D22 0.00209 -0.00004 0.00702 -0.03850 -0.03112 -0.02903 D23 -1.97139 0.00018 -0.08921 0.02114 -0.06297 -2.03436 D24 1.16451 0.00025 -0.09545 0.03848 -0.05142 1.11309 D25 0.00086 0.00004 -0.00456 0.02950 0.02089 0.02175 D26 3.13677 0.00011 -0.01080 0.04684 0.03244 -3.11398 D27 -3.14100 0.00000 0.00338 0.00857 0.00805 -3.13295 D28 -0.00510 0.00007 -0.00286 0.02592 0.01960 0.01450 D29 0.18157 0.00013 0.11889 0.02806 0.14478 0.32635 D30 -2.96511 0.00001 0.11732 -0.00150 0.11506 -2.85005 D31 -2.96541 0.00019 0.11294 0.04478 0.15543 -2.80998 D32 0.17109 0.00007 0.11137 0.01522 0.12571 0.29680 Item Value Threshold Converged? Maximum Force 0.001732 0.000450 NO RMS Force 0.000363 0.000300 NO Maximum Displacement 0.336195 0.001800 NO RMS Displacement 0.118844 0.001200 NO Predicted change in Energy=-8.730514D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.647689 -0.726584 -0.385249 2 1 0 -1.746841 -1.312150 -0.831025 3 1 0 -3.428049 -1.305207 -0.114774 4 6 0 -2.576953 0.709362 -0.261586 5 1 0 -3.298414 1.308850 0.105697 6 1 0 -1.618397 1.257906 -0.608222 7 6 0 0.982416 1.414127 0.505468 8 1 0 0.297048 1.037864 1.302712 9 1 0 0.994666 2.480686 0.424052 10 6 0 0.930991 -1.377816 0.478422 11 1 0 1.106246 -2.424698 0.540056 12 1 0 -0.038526 -1.027384 0.956488 13 6 0 1.822452 -0.709192 -0.095817 14 1 0 2.693827 -1.119967 -0.521068 15 6 0 1.746107 0.706388 -0.226814 16 1 0 2.406293 1.088272 -0.960061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.163241 0.000000 3 H 1.008427 1.827436 0.000000 4 C 1.442996 2.258286 2.191896 0.000000 5 H 2.192593 3.186608 2.626540 1.007367 0.000000 6 H 2.246632 2.582891 3.176142 1.157535 1.826125 7 C 4.307398 4.082602 5.218398 3.708662 4.300745 8 H 3.825437 3.775299 4.623375 3.288590 3.799161 9 H 4.920192 4.845274 5.846685 4.045263 4.461512 10 C 3.738580 2.981568 4.399817 4.148446 5.024437 11 H 4.222773 3.355255 4.716131 4.902135 5.790430 12 H 2.949317 2.488902 3.565621 3.308112 4.099842 13 C 4.479534 3.693770 5.284255 4.625423 5.507846 14 H 5.357704 4.455619 6.138139 5.585240 6.496072 15 C 4.624278 4.079247 5.552563 4.323201 5.091239 16 H 5.400633 4.798665 6.362609 5.046205 5.807596 6 7 8 9 10 6 H 0.000000 7 C 2.833538 0.000000 8 H 2.714593 1.116648 0.000000 9 H 3.064127 1.069732 1.827690 0.000000 10 C 3.824553 2.792548 2.629990 3.859410 0.000000 11 H 4.722689 3.840978 3.636727 4.908024 1.063238 12 H 3.188551 2.684533 2.120786 3.695610 1.136360 13 C 3.996432 2.361289 2.708310 3.336287 1.253599 14 H 4.925155 3.225575 3.704991 4.092078 2.042806 15 C 3.430675 1.272932 2.132862 2.033820 2.346419 16 H 4.043599 2.069150 3.093800 2.418114 3.213617 11 12 13 14 15 11 H 0.000000 12 H 1.853754 0.000000 13 C 1.964751 2.161442 0.000000 14 H 2.312730 3.107652 1.053029 0.000000 15 C 3.286520 2.755193 1.423677 2.078541 0.000000 16 H 4.035025 3.758497 2.078139 2.269737 1.057984 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 -2.652702 -0.706510 -0.186898 2 1 0 -1.793370 -1.305271 -0.693024 3 1 0 -3.415616 -1.274748 0.147756 4 6 0 -2.559897 0.729833 -0.084215 5 1 0 -3.246157 1.339978 0.329982 6 1 0 -1.625319 1.265492 -0.507916 7 6 0 1.053408 1.407300 0.404907 8 1 0 0.426781 1.045709 1.255490 9 1 0 1.069095 2.472826 0.311445 10 6 0 0.974924 -1.384137 0.411548 11 1 0 1.144885 -2.432020 0.470947 12 1 0 0.047437 -1.019494 0.957549 13 6 0 1.826509 -0.730014 -0.235319 14 1 0 2.659578 -1.153509 -0.720622 15 6 0 1.753262 0.684873 -0.375259 16 1 0 2.359660 1.052967 -1.160192 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7190637 1.5754673 1.2539481 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 131.5300591267 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: "H:\Computational Lab Y3\Exercise 1\Reactants_jmol_wiki_opt_cl8614.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002305 -0.000880 -0.001354 Ang= 0.32 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003725 -0.001021 0.001362 Ang= 0.47 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) = 0.124468087370 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 1.0060 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 0.059858340 0.116525003 -0.012570470 2 1 -0.029259233 0.022148610 0.014714939 3 1 -0.024979384 -0.014026006 0.008932106 4 6 0.048168980 -0.120628471 -0.033129145 5 1 -0.023846627 0.014939024 0.011663115 6 1 -0.029551074 -0.019054089 0.010502187 7 6 -0.061910803 0.060678889 0.064566577 8 1 0.008662668 0.005280537 -0.011170780 9 1 -0.006514882 0.011405885 0.003017354 10 6 -0.106771211 -0.077383031 0.068091985 11 1 -0.010634760 -0.020588137 0.007935695 12 1 0.021530572 -0.006360711 -0.011297937 13 6 0.074697336 0.045056746 -0.048979706 14 1 0.022132698 -0.014537635 -0.010053631 15 6 0.046077039 -0.017704983 -0.046151788 16 1 0.012340342 0.014248368 -0.016070501 ------------------------------------------------------------------- Cartesian Forces: Max 0.120628471 RMS 0.043628860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.146837863 RMS 0.028330518 Search for a local minimum. Step number 21 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 20 21 19 ITU= 0 -1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.97618. Iteration 1 RMS(Cart)= 0.08554542 RMS(Int)= 0.00429096 Iteration 2 RMS(Cart)= 0.00511991 RMS(Int)= 0.00002482 Iteration 3 RMS(Cart)= 0.00001354 RMS(Int)= 0.00002121 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.19821 -0.03583 -0.15671 0.00000 -0.15671 2.04149 R2 1.90565 0.02977 0.14447 0.00000 0.14447 2.05012 R3 2.72687 -0.11501 -0.21581 0.00000 -0.21583 2.51104 R4 5.63435 -0.00437 0.02525 0.00000 0.02525 5.65960 R5 4.70334 0.00178 0.00464 0.00000 0.00464 4.70798 R6 1.90365 0.03022 0.14655 0.00000 0.14655 2.05020 R7 2.18742 -0.03042 -0.14431 0.00000 -0.14433 2.04310 R8 5.35461 0.00122 0.00900 0.00000 0.00897 5.36359 R9 5.12984 0.00096 0.02705 0.00000 0.02708 5.15691 R10 2.11016 -0.01361 -0.06894 0.00000 -0.06895 2.04121 R11 2.02150 0.01107 0.01975 0.00000 0.01975 2.04125 R12 2.40549 0.10636 0.11620 0.00000 0.11621 2.52170 R13 2.00923 0.01898 0.03117 0.00000 0.03117 2.04040 R14 2.14741 -0.02363 -0.10365 0.00000 -0.10365 2.04375 R15 2.36896 0.14684 0.15072 0.00000 0.15073 2.51969 R16 1.98994 0.02805 0.08234 0.00000 0.08234 2.07228 R17 2.69036 0.06414 0.07599 0.00000 0.07601 2.76637 R18 1.99930 0.02398 0.07227 0.00000 0.07227 2.07157 A1 1.99679 -0.00569 -0.03050 0.00000 -0.03048 1.96632 A2 2.08957 0.01850 0.07844 0.00000 0.07839 2.16795 A3 2.19683 -0.01281 -0.04794 0.00000 -0.04792 2.14891 A4 2.13924 0.00254 -0.00788 0.00000 -0.00788 2.13136 A5 1.77086 0.00709 0.02277 0.00000 0.02275 1.79360 A6 2.19979 -0.01498 -0.05175 0.00000 -0.05172 2.14808 A7 2.07888 0.02267 0.09089 0.00000 0.09083 2.16971 A8 2.00451 -0.00771 -0.03915 0.00000 -0.03912 1.96539 A9 2.30301 0.00778 -0.00551 0.00000 -0.00551 2.29750 A10 1.91251 0.01039 0.01540 0.00000 0.01538 1.92789 A11 1.60637 0.00496 -0.00965 0.00000 -0.00970 1.59667 A12 1.86912 -0.01200 -0.04969 0.00000 -0.04967 1.81945 A13 1.97940 -0.00274 0.00002 0.00000 0.00002 1.97942 A14 2.20385 -0.00651 -0.04663 0.00000 -0.04663 2.15722 A15 2.09866 0.00954 0.04785 0.00000 0.04787 2.14653 A16 1.76724 0.00276 -0.02533 0.00000 -0.02537 1.74187 A17 2.01059 -0.01592 -0.03531 0.00000 -0.03524 1.97535 A18 2.00411 -0.00610 -0.02586 0.00000 -0.02584 1.97827 A19 2.02028 0.02010 0.12680 0.00000 0.12680 2.14707 A20 2.25873 -0.01395 -0.10093 0.00000 -0.10093 2.15780 A21 2.17168 0.00213 -0.07502 0.00000 -0.07504 2.09664 A22 2.13453 -0.01217 0.05428 0.00000 0.05432 2.18885 A23 1.97696 0.01005 0.02068 0.00000 0.02066 1.99761 A24 2.13184 -0.00569 0.05649 0.00000 0.05652 2.18835 A25 2.18020 -0.00320 -0.08380 0.00000 -0.08381 2.09640 A26 1.97057 0.00907 0.02785 0.00000 0.02784 1.99841 D1 -2.03288 0.00300 -0.01427 0.00000 -0.01429 -2.04717 D2 -1.93997 0.00271 0.00164 0.00000 0.00166 -1.93831 D3 1.10813 0.00679 -0.01796 0.00000 -0.01798 1.09015 D4 1.20104 0.00650 -0.00205 0.00000 -0.00203 1.19901 D5 3.13743 -0.00420 0.00903 0.00000 0.00903 -3.13672 D6 -0.00204 0.00107 0.00863 0.00000 0.00864 0.00660 D7 -0.00481 0.00006 0.00498 0.00000 0.00498 0.00016 D8 3.13890 0.00533 0.00458 0.00000 0.00458 -3.13970 D9 2.21444 -0.00777 0.05196 0.00000 0.05196 2.26640 D10 -1.87522 0.01006 0.17087 0.00000 0.17089 -1.70434 D11 -1.27131 -0.00730 -0.00351 0.00000 -0.00350 -1.27481 D12 -1.38906 -0.00686 -0.02741 0.00000 -0.02742 -1.41648 D13 1.87217 -0.00259 -0.00384 0.00000 -0.00382 1.86835 D14 1.75442 -0.00215 -0.02773 0.00000 -0.02774 1.72668 D15 -2.27464 0.00485 -0.07248 0.00000 -0.07250 -2.34714 D16 1.86940 -0.00444 -0.10880 0.00000 -0.10881 1.76059 D17 -1.41470 0.01019 0.04454 0.00000 0.04455 -1.37015 D18 1.76600 0.00379 0.01391 0.00000 0.01391 1.77991 D19 -0.01005 0.00134 0.01954 0.00000 0.01952 0.00947 D20 -3.11253 -0.00507 -0.01109 0.00000 -0.01112 -3.12365 D21 3.07346 0.00778 0.07089 0.00000 0.07087 -3.13886 D22 -0.02903 0.00137 0.04025 0.00000 0.04023 0.01120 D23 -2.03436 -0.00869 -0.06407 0.00000 -0.06406 -2.09842 D24 1.11309 -0.01262 -0.08412 0.00000 -0.08410 1.02898 D25 0.02175 -0.00176 -0.02681 0.00000 -0.02681 -0.00505 D26 -3.11398 -0.00569 -0.04687 0.00000 -0.04685 3.12235 D27 -3.13295 0.00371 -0.00310 0.00000 -0.00310 -3.13605 D28 0.01450 -0.00022 -0.02315 0.00000 -0.02314 -0.00864 D29 0.32635 -0.00279 0.02598 0.00000 0.02598 0.35233 D30 -2.85005 0.00270 0.05278 0.00000 0.05274 -2.79731 D31 -2.80998 -0.00630 0.00721 0.00000 0.00724 -2.80274 D32 0.29680 -0.00081 0.03401 0.00000 0.03400 0.33080 Item Value Threshold Converged? Maximum Force 0.146838 0.000450 NO RMS Force 0.028331 0.000300 NO Maximum Displacement 0.294819 0.001800 NO RMS Displacement 0.086639 0.001200 NO Predicted change in Energy=-1.887374D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.566789 -0.674270 -0.402773 2 1 0 -1.785139 -1.303001 -0.803764 3 1 0 -3.437925 -1.239422 -0.088642 4 6 0 -2.481351 0.647430 -0.295641 5 1 0 -3.276726 1.260877 0.114368 6 1 0 -1.624109 1.229759 -0.603756 7 6 0 0.960829 1.525758 0.530421 8 1 0 0.314205 1.163175 1.316015 9 1 0 0.923881 2.597967 0.404734 10 6 0 0.911690 -1.506722 0.482789 11 1 0 1.008837 -2.580710 0.536991 12 1 0 -0.001666 -1.135999 0.927767 13 6 0 1.826256 -0.722377 -0.088377 14 1 0 2.730600 -1.160703 -0.527203 15 6 0 1.737519 0.733659 -0.211216 16 1 0 2.385064 1.165037 -0.983431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080312 0.000000 3 H 1.084875 1.801984 0.000000 4 C 1.328784 2.132389 2.125581 0.000000 5 H 2.125144 3.105039 2.513701 1.084917 0.000000 6 H 2.134096 2.545742 3.106788 1.081160 1.802169 7 C 4.260875 4.162002 5.232447 3.647251 4.266161 8 H 3.824991 3.870753 4.671618 3.267807 3.787912 9 H 4.852254 4.900694 5.830466 3.986317 4.417830 10 C 3.684700 2.994930 4.395127 4.093783 5.033703 11 H 4.159660 3.352084 4.686594 4.826549 5.770827 12 H 2.926326 2.491358 3.584921 3.290317 4.139160 13 C 4.404543 3.727073 5.289512 4.524910 5.478579 14 H 5.321130 4.526437 6.184597 5.521540 6.508734 15 C 4.532772 4.111960 5.540153 4.220596 5.052387 16 H 5.314232 4.849133 6.363119 4.941961 5.768034 6 7 8 9 10 6 H 0.000000 7 C 2.838287 0.000000 8 H 2.728921 1.080161 0.000000 9 H 3.062890 1.080182 1.805759 0.000000 10 C 3.885767 3.033252 2.860001 4.105449 0.000000 11 H 4.770050 4.106754 3.886652 5.181061 1.079734 12 H 3.251875 2.858186 2.353022 3.882357 1.081508 13 C 3.997683 2.487164 2.795339 3.475934 1.333363 14 H 4.968265 3.386404 3.825811 4.273211 2.109086 15 C 3.420635 1.334426 2.131371 2.125334 2.486552 16 H 4.027631 2.109577 3.094498 2.472922 3.385104 11 12 13 14 15 11 H 0.000000 12 H 1.805827 0.000000 13 C 2.124302 2.131884 0.000000 14 H 2.472528 3.095614 1.096602 0.000000 15 C 3.475029 2.796009 1.463900 2.162097 0.000000 16 H 4.270399 3.826739 2.162342 2.395122 1.096230 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 -2.590514 -0.644322 -0.195783 2 1 0 -1.851978 -1.286343 -0.653437 3 1 0 -3.440120 -1.195553 0.193148 4 6 0 -2.480242 0.676944 -0.107661 5 1 0 -3.231911 1.303933 0.360231 6 1 0 -1.643779 1.245578 -0.489619 7 6 0 1.028410 1.516573 0.427899 8 1 0 0.443462 1.168634 1.266661 9 1 0 0.994657 2.588159 0.296146 10 6 0 0.937931 -1.515283 0.411271 11 1 0 1.025836 -2.589994 0.466899 12 1 0 0.068517 -1.129172 0.925759 13 6 0 1.812607 -0.747462 -0.239307 14 1 0 2.672701 -1.201002 -0.746333 15 6 0 1.732235 0.708606 -0.367407 16 1 0 2.320045 1.125425 -1.193519 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3427255 1.6343555 1.2629655 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 130.6296080169 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: "H:\Computational Lab Y3\Exercise 1\Reactants_jmol_wiki_opt_cl8614.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000047 -0.000024 -0.000029 Ang= 0.01 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002258 0.000856 0.001324 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) = 0.711639595338E-01 A.U. after 8 cycles NFock= 7 Conv=0.96D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001636301 0.001653163 0.001490515 2 1 0.000908277 0.000590069 -0.000752455 3 1 0.001048637 0.000800145 -0.000478467 4 6 -0.002133115 -0.001334473 0.000689122 5 1 0.000933173 -0.000813697 -0.000612784 6 1 0.000969365 -0.000976572 -0.000333557 7 6 -0.000446796 0.000140830 0.000488037 8 1 -0.000532282 -0.000006799 0.000435940 9 1 0.000006830 0.000074582 0.000344655 10 6 -0.002026063 -0.000541430 0.000570250 11 1 0.000008226 -0.000277243 0.000476633 12 1 -0.000341137 -0.000013796 0.000125212 13 6 0.002895296 -0.002545431 -0.001078538 14 1 -0.000208628 0.000702370 0.000153548 15 6 0.000821852 0.003252499 -0.001468570 16 1 -0.000267335 -0.000704216 -0.000049542 ------------------------------------------------------------------- Cartesian Forces: Max 0.003252499 RMS 0.001107179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002834280 RMS 0.000660163 Search for a local minimum. Step number 22 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 18 20 19 22 ITU= 0 0 -1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00002 0.00025 0.00107 0.00723 0.01205 Eigenvalues --- 0.01422 0.01771 0.02141 0.02218 0.02350 Eigenvalues --- 0.02624 0.02923 0.03261 0.03587 0.04159 Eigenvalues --- 0.06520 0.09462 0.12104 0.12710 0.14523 Eigenvalues --- 0.14892 0.15839 0.15996 0.16003 0.16069 Eigenvalues --- 0.16465 0.16941 0.20991 0.29881 0.33963 Eigenvalues --- 0.34301 0.34632 0.34767 0.35397 0.35867 Eigenvalues --- 0.35878 0.35998 0.36504 0.41428 0.56880 Eigenvalues --- 0.61593 0.87636 RFO step: Lambda=-2.02213954D-04 EMin= 1.68713788D-05 Quartic linear search produced a step of -0.01064. Iteration 1 RMS(Cart)= 0.09780361 RMS(Int)= 0.01611705 Iteration 2 RMS(Cart)= 0.01964873 RMS(Int)= 0.00205304 Iteration 3 RMS(Cart)= 0.00035486 RMS(Int)= 0.00203120 Iteration 4 RMS(Cart)= 0.00000049 RMS(Int)= 0.00203120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04149 0.00068 -0.00004 0.00123 0.00126 2.04276 R2 2.05012 -0.00140 0.00004 -0.00183 -0.00179 2.04833 R3 2.51104 -0.00283 -0.00006 0.00108 0.00204 2.51307 R4 5.65960 0.00002 0.00001 0.11136 0.11117 5.77077 R5 4.70798 -0.00011 0.00000 0.04567 0.04654 4.75452 R6 2.05020 -0.00138 0.00004 -0.00172 -0.00168 2.04851 R7 2.04310 0.00049 -0.00004 0.00137 0.00241 2.04550 R8 5.36359 0.00003 0.00000 -0.11555 -0.11479 5.24880 R9 5.15691 -0.00003 0.00001 0.32024 0.31866 5.47557 R10 2.04121 0.00072 -0.00002 0.00135 0.00300 2.04420 R11 2.04125 0.00003 0.00001 -0.00039 -0.00038 2.04087 R12 2.52170 0.00119 0.00003 -0.00165 -0.00145 2.52025 R13 2.04040 0.00030 0.00001 -0.00095 -0.00095 2.03946 R14 2.04375 0.00034 -0.00003 0.00208 0.00213 2.04589 R15 2.51969 0.00244 0.00004 -0.00063 -0.00197 2.51772 R16 2.07228 -0.00051 0.00002 -0.00057 -0.00055 2.07173 R17 2.76637 0.00248 0.00002 0.00136 0.00005 2.76642 R18 2.07157 -0.00040 0.00002 -0.00029 -0.00028 2.07130 A1 1.96632 0.00006 -0.00001 -0.00208 -0.00252 1.96380 A2 2.16795 0.00002 0.00002 0.00393 0.00478 2.17273 A3 2.14891 -0.00009 -0.00001 -0.00185 -0.00227 2.14664 A4 2.13136 0.00030 0.00000 -0.06878 -0.06865 2.06270 A5 1.79360 0.00019 0.00001 -0.05605 -0.05565 1.73796 A6 2.14808 -0.00003 -0.00001 -0.00172 -0.00264 2.14544 A7 2.16971 -0.00006 0.00002 0.00420 0.00605 2.17576 A8 1.96539 0.00009 -0.00001 -0.00248 -0.00341 1.96199 A9 2.29750 0.00063 0.00000 0.04875 0.04703 2.34453 A10 1.92789 0.00045 0.00000 0.04841 0.05399 1.98188 A11 1.59667 0.00008 0.00000 -0.06248 -0.06417 1.53250 A12 1.81945 0.00001 -0.00001 -0.13300 -0.13498 1.68447 A13 1.97942 -0.00013 0.00000 0.00032 0.00224 1.98166 A14 2.15722 0.00028 -0.00001 -0.00036 0.00273 2.15996 A15 2.14653 -0.00014 0.00001 0.00006 -0.00497 2.14156 A16 1.74187 0.00021 -0.00001 0.04868 0.04878 1.79065 A17 1.97535 -0.00006 -0.00001 -0.02781 -0.02933 1.94602 A18 1.97827 -0.00009 -0.00001 -0.00121 -0.00096 1.97731 A19 2.14707 -0.00008 0.00003 0.00607 0.00760 2.15467 A20 2.15780 0.00017 -0.00003 -0.00487 -0.00666 2.15114 A21 2.09664 0.00097 -0.00002 0.00375 0.00614 2.10278 A22 2.18885 -0.00083 0.00001 -0.00179 -0.00671 2.18214 A23 1.99761 -0.00014 0.00001 -0.00210 0.00036 1.99798 A24 2.18835 -0.00056 0.00001 -0.00018 -0.00246 2.18590 A25 2.09640 0.00086 -0.00002 0.00313 0.00425 2.10064 A26 1.99841 -0.00031 0.00001 -0.00295 -0.00179 1.99662 D1 -2.04717 0.00000 0.00000 -0.04169 -0.04040 -2.08756 D2 -1.93831 -0.00013 0.00000 -0.04217 -0.03993 -1.97824 D3 1.09015 0.00015 0.00000 -0.04270 -0.04102 1.04914 D4 1.19901 0.00003 0.00000 -0.04318 -0.04055 1.15846 D5 -3.13672 -0.00019 0.00000 0.00175 0.00232 -3.13441 D6 0.00660 -0.00009 0.00000 -0.00015 0.00165 0.00824 D7 0.00016 -0.00002 0.00000 0.00064 0.00164 0.00180 D8 -3.13970 0.00009 0.00000 -0.00125 0.00096 -3.13874 D9 2.26640 -0.00072 0.00001 -0.02178 -0.02034 2.24606 D10 -1.70434 -0.00071 0.00004 0.00439 0.00658 -1.69775 D11 -1.27481 -0.00015 0.00000 -0.08595 -0.08838 -1.36319 D12 -1.41648 -0.00006 -0.00001 -0.09242 -0.09049 -1.50697 D13 1.86835 -0.00006 0.00000 -0.08767 -0.08899 1.77936 D14 1.72668 0.00003 -0.00001 -0.09414 -0.09110 1.63558 D15 -2.34714 0.00058 -0.00002 -0.00728 -0.00048 -2.34763 D16 1.76059 0.00070 -0.00003 0.04057 0.03397 1.79456 D17 -1.37015 -0.00003 0.00001 -0.16430 -0.16172 -1.53187 D18 1.77991 -0.00007 0.00000 -0.16477 -0.16261 1.61730 D19 0.00947 -0.00006 0.00001 0.00598 0.00721 0.01668 D20 -3.12365 -0.00010 0.00000 0.00550 0.00632 -3.11733 D21 -3.13886 -0.00008 0.00002 0.00885 0.00869 -3.13018 D22 0.01120 -0.00012 0.00001 0.00838 0.00779 0.01899 D23 -2.09842 -0.00007 -0.00002 -0.05321 -0.05267 -2.15109 D24 1.02898 -0.00011 -0.00002 -0.06610 -0.06578 0.96321 D25 -0.00505 0.00011 -0.00001 -0.00383 -0.00340 -0.00845 D26 3.12235 0.00007 -0.00001 -0.01672 -0.01651 3.10584 D27 -3.13605 -0.00004 0.00000 -0.00229 -0.00139 -3.13744 D28 -0.00864 -0.00008 -0.00001 -0.01517 -0.01450 -0.02314 D29 0.35233 0.00009 0.00001 0.24071 0.24166 0.59399 D30 -2.79731 0.00014 0.00001 0.24119 0.24253 -2.55478 D31 -2.80274 0.00007 0.00000 0.22851 0.22929 -2.57345 D32 0.33080 0.00011 0.00001 0.22899 0.23016 0.56096 Item Value Threshold Converged? Maximum Force 0.002834 0.000450 NO RMS Force 0.000660 0.000300 NO Maximum Displacement 0.516732 0.001800 NO RMS Displacement 0.113133 0.001200 NO Predicted change in Energy=-1.367371D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.556189 -0.674169 -0.468143 2 1 0 -1.804126 -1.320559 -0.898374 3 1 0 -3.454570 -1.211896 -0.187680 4 6 0 -2.410730 0.635617 -0.289725 5 1 0 -3.180203 1.259302 0.150777 6 1 0 -1.527793 1.199656 -0.561655 7 6 0 0.982034 1.544644 0.576984 8 1 0 0.512387 1.219959 1.495779 9 1 0 0.876127 2.602841 0.388949 10 6 0 0.901114 -1.518775 0.504421 11 1 0 1.036469 -2.584739 0.605142 12 1 0 -0.046002 -1.168721 0.894984 13 6 0 1.802279 -0.713777 -0.056785 14 1 0 2.746097 -1.117946 -0.441165 15 6 0 1.636661 0.727928 -0.249505 16 1 0 2.111622 1.121094 -1.155724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080980 0.000000 3 H 1.083928 1.800239 0.000000 4 C 1.329861 2.136597 2.124458 0.000000 5 H 2.123856 3.106443 2.509313 1.084027 0.000000 6 H 2.139524 2.557581 3.109326 1.082434 1.800438 7 C 4.305164 4.260135 5.278890 3.617784 4.193721 8 H 4.106198 4.189562 4.948202 3.474779 3.930114 9 H 4.822260 4.922806 5.799971 3.890244 4.279678 10 C 3.689469 3.053759 4.420991 4.029936 4.949740 11 H 4.208255 3.453649 4.762635 4.801527 5.723934 12 H 2.898920 2.515986 3.576641 3.201736 4.033901 13 C 4.378016 3.752680 5.282018 4.429963 5.362952 14 H 5.320893 4.577622 6.206558 5.448925 6.412702 15 C 4.426474 4.056642 5.448613 4.048644 4.862589 16 H 5.048187 4.621793 6.112483 4.630044 5.452473 6 7 8 9 10 6 H 0.000000 7 C 2.777543 0.000000 8 H 2.897547 1.081746 0.000000 9 H 2.941328 1.079979 1.808244 0.000000 10 C 3.798154 3.065346 2.938463 4.123309 0.000000 11 H 4.717891 4.129838 3.942540 5.194559 1.079233 12 H 3.150668 2.918960 2.525578 3.915492 1.082638 13 C 3.873693 2.484940 2.795283 3.472231 1.332318 14 H 4.863326 3.352303 3.769220 4.246191 2.111578 15 C 3.214613 1.333658 2.133566 2.121635 2.481352 16 H 3.688418 2.111311 3.098031 2.471443 3.345193 11 12 13 14 15 11 H 0.000000 12 H 1.805784 0.000000 13 C 2.127231 2.128139 0.000000 14 H 2.483761 3.095753 1.096310 0.000000 15 C 3.473386 2.781813 1.463927 2.162136 0.000000 16 H 4.241438 3.755528 2.161044 2.434431 1.096084 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 -2.590245 -0.628987 -0.211429 2 1 0 -1.897026 -1.296554 -0.703688 3 1 0 -3.466288 -1.144296 0.165274 4 6 0 -2.403054 0.679939 -0.069292 5 1 0 -3.113001 1.325307 0.435276 6 1 0 -1.541030 1.221986 -0.436395 7 6 0 1.075632 1.531703 0.442183 8 1 0 0.693609 1.229599 1.408085 9 1 0 0.971563 2.589093 0.248661 10 6 0 0.930047 -1.530147 0.427034 11 1 0 1.054586 -2.597129 0.530889 12 1 0 0.033236 -1.155407 0.903903 13 6 0 1.785997 -0.751650 -0.233545 14 1 0 2.679120 -1.180336 -0.703070 15 6 0 1.629302 0.690281 -0.431947 16 1 0 2.019154 1.060913 -1.386959 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2541049 1.6820358 1.2950323 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 130.8875035718 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: "H:\Computational Lab Y3\Exercise 1\Reactants_jmol_wiki_opt_cl8614.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.002556 -0.006050 0.003230 Ang= 0.84 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) = 0.710213523298E-01 A.U. after 13 cycles NFock= 12 Conv=0.70D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000737828 0.003058612 0.001497421 2 1 0.000792275 0.001250806 -0.000573277 3 1 0.000677251 0.000511348 -0.000266602 4 6 -0.001806353 -0.002565041 0.000101379 5 1 0.000519938 -0.000524531 -0.000470320 6 1 0.000613137 -0.001871696 -0.000246113 7 6 -0.000796644 -0.000010844 0.000865831 8 1 -0.000005495 0.000028818 -0.000472924 9 1 0.000085887 0.000438043 0.000845591 10 6 -0.002985817 -0.000119504 0.001161048 11 1 0.000417871 -0.000211886 0.000486514 12 1 -0.000283383 -0.000212244 -0.000038739 13 6 0.003570950 -0.003176511 -0.001281130 14 1 -0.000129221 0.000697910 0.000116757 15 6 0.000232745 0.003416783 -0.001654066 16 1 -0.000165313 -0.000710064 -0.000071370 ------------------------------------------------------------------- Cartesian Forces: Max 0.003570950 RMS 0.001318130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004531579 RMS 0.000816212 Search for a local minimum. Step number 23 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 DE= -1.43D-04 DEPred=-1.37D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 7.01D-01 DXNew= 8.4376D-01 2.1037D+00 Trust test= 1.04D+00 RLast= 7.01D-01 DXMaxT set to 8.44D-01 ITU= 1 0 0 -1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00017 0.00024 0.00095 0.00678 0.01185 Eigenvalues --- 0.01433 0.01764 0.01977 0.02206 0.02317 Eigenvalues --- 0.02557 0.02787 0.03044 0.03539 0.04016 Eigenvalues --- 0.05872 0.09268 0.10923 0.13049 0.14212 Eigenvalues --- 0.14657 0.15369 0.15934 0.16002 0.16004 Eigenvalues --- 0.16089 0.16918 0.20468 0.28623 0.33671 Eigenvalues --- 0.34301 0.34466 0.34637 0.35097 0.35809 Eigenvalues --- 0.35868 0.36008 0.36515 0.38820 0.56972 Eigenvalues --- 0.61910 0.74464 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 RFO step: Lambda=-9.78968465D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.51634 -0.51634 Maximum step size ( 0.844) exceeded in Quadratic search. -- Step size scaled by 0.821 Iteration 1 RMS(Cart)= 0.16962584 RMS(Int)= 0.04129853 Iteration 2 RMS(Cart)= 0.06615451 RMS(Int)= 0.00920851 Iteration 3 RMS(Cart)= 0.00486060 RMS(Int)= 0.00804656 Iteration 4 RMS(Cart)= 0.00003771 RMS(Int)= 0.00804653 Iteration 5 RMS(Cart)= 0.00000042 RMS(Int)= 0.00804653 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04276 0.00016 0.00054 0.01036 0.01117 2.05392 R2 2.04833 -0.00088 -0.00076 -0.02011 -0.02087 2.02746 R3 2.51307 -0.00453 0.00086 -0.00557 -0.00366 2.50941 R4 5.77077 0.00002 0.04712 -0.20192 -0.16595 5.60482 R5 4.75452 -0.00017 0.01973 0.42667 0.45793 5.21246 R6 2.04851 -0.00086 -0.00071 -0.02003 -0.02074 2.02777 R7 2.04550 -0.00007 0.00102 0.01003 0.01189 2.05739 R8 5.24880 0.00021 -0.04866 -0.16976 -0.20835 5.04045 R9 5.47557 -0.00013 0.13507 0.35635 0.48013 5.95570 R10 2.04420 -0.00022 0.00127 0.01217 0.02113 2.06533 R11 2.04087 0.00027 -0.00016 0.00000 -0.00016 2.04070 R12 2.52025 0.00113 -0.00062 0.00347 0.00267 2.52292 R13 2.03946 0.00031 -0.00040 0.00018 -0.00022 2.03924 R14 2.04589 0.00015 0.00090 0.00231 0.00551 2.05140 R15 2.51772 0.00263 -0.00084 0.00667 0.00471 2.52243 R16 2.07173 -0.00041 -0.00023 -0.01101 -0.01124 2.06048 R17 2.76642 0.00276 0.00002 0.02738 0.02620 2.79262 R18 2.07130 -0.00027 -0.00012 -0.00849 -0.00861 2.06269 A1 1.96380 0.00003 -0.00107 0.01656 0.01973 1.98353 A2 2.17273 0.00008 0.00203 -0.03279 -0.03923 2.13350 A3 2.14664 -0.00011 -0.00096 0.01625 0.01952 2.16616 A4 2.06270 0.00031 -0.02910 -0.06899 -0.10932 1.95338 A5 1.73796 0.00025 -0.02359 -0.13190 -0.14908 1.58887 A6 2.14544 -0.00005 -0.00112 0.01674 0.01957 2.16501 A7 2.17576 -0.00004 0.00256 -0.03317 -0.03855 2.13721 A8 1.96199 0.00009 -0.00144 0.01644 0.01895 1.98094 A9 2.34453 0.00082 0.01993 -0.09569 -0.09335 2.25118 A10 1.98188 0.00074 0.02289 -0.09123 -0.06304 1.91885 A11 1.53250 0.00023 -0.02720 -0.02922 -0.05122 1.48128 A12 1.68447 0.00006 -0.05721 -0.21757 -0.28840 1.39607 A13 1.98166 -0.00011 0.00095 -0.00620 -0.00165 1.98001 A14 2.15996 -0.00016 0.00116 0.01138 0.02144 2.18140 A15 2.14156 0.00027 -0.00211 -0.00516 -0.01980 2.12176 A16 1.79065 0.00060 0.02068 -0.00312 0.01768 1.80833 A17 1.94602 -0.00016 -0.01243 -0.23871 -0.26119 1.68483 A18 1.97731 0.00005 -0.00041 -0.01071 -0.01235 1.96496 A19 2.15467 -0.00057 0.00322 0.02442 0.02349 2.17816 A20 2.15114 0.00052 -0.00282 -0.01345 -0.01109 2.14006 A21 2.10278 0.00119 0.00260 0.02478 0.03375 2.13653 A22 2.18214 -0.00120 -0.00285 -0.01554 -0.03123 2.15091 A23 1.99798 0.00001 0.00015 -0.00916 -0.00265 1.99533 A24 2.18590 -0.00091 -0.00104 -0.00851 -0.01146 2.17443 A25 2.10064 0.00110 0.00180 0.02292 0.02567 2.12632 A26 1.99662 -0.00018 -0.00076 -0.01436 -0.01420 1.98243 D1 -2.08756 0.00009 -0.01712 0.14127 0.13185 -1.95571 D2 -1.97824 -0.00004 -0.01692 0.14054 0.11171 -1.86654 D3 1.04914 0.00018 -0.01739 0.14690 0.13604 1.18518 D4 1.15846 0.00005 -0.01719 0.14617 0.11590 1.27435 D5 -3.13441 -0.00010 0.00098 -0.00427 -0.00232 -3.13672 D6 0.00824 0.00005 0.00070 -0.00963 -0.01112 -0.00288 D7 0.00180 0.00001 0.00069 0.00192 0.00229 0.00409 D8 -3.13874 0.00015 0.00041 -0.00344 -0.00651 3.13794 D9 2.24606 -0.00084 -0.00862 -0.08242 -0.09406 2.15199 D10 -1.69775 -0.00122 0.00279 -0.21871 -0.19548 -1.89323 D11 -1.36319 -0.00022 -0.03746 -0.11546 -0.15536 -1.51855 D12 -1.50697 0.00013 -0.03836 -0.06270 -0.09228 -1.59925 D13 1.77936 -0.00009 -0.03772 -0.12033 -0.16332 1.61604 D14 1.63558 0.00026 -0.03861 -0.06758 -0.10024 1.53534 D15 -2.34763 0.00112 -0.00020 0.13172 0.14676 -2.20087 D16 1.79456 0.00082 0.01440 0.14619 0.13510 1.92966 D17 -1.53187 0.00001 -0.06855 -0.17498 -0.23704 -1.76891 D18 1.61730 0.00002 -0.06893 -0.18276 -0.24920 1.36809 D19 0.01668 -0.00013 0.00306 -0.00340 0.00872 0.02540 D20 -3.11733 -0.00012 0.00268 -0.01117 -0.00345 -3.12078 D21 -3.13018 -0.00034 0.00368 0.00106 0.00718 -3.12300 D22 0.01899 -0.00034 0.00330 -0.00672 -0.00499 0.01400 D23 -2.15109 -0.00017 -0.02232 0.22995 0.19391 -1.95718 D24 0.96321 -0.00012 -0.02788 0.23387 0.18865 1.15185 D25 -0.00845 0.00006 -0.00144 -0.00097 -0.00104 -0.00950 D26 3.10584 0.00011 -0.00700 0.00295 -0.00631 3.09953 D27 -3.13744 -0.00002 -0.00059 -0.02743 -0.01588 3.12987 D28 -0.02314 0.00003 -0.00615 -0.02350 -0.02115 -0.04429 D29 0.59399 0.00000 0.10243 -0.03683 0.06690 0.66088 D30 -2.55478 0.00000 0.10280 -0.02932 0.07833 -2.47645 D31 -2.57345 0.00007 0.09719 -0.03263 0.06258 -2.51087 D32 0.56096 0.00007 0.09756 -0.02512 0.07401 0.63497 Item Value Threshold Converged? Maximum Force 0.004532 0.000450 NO RMS Force 0.000816 0.000300 NO Maximum Displacement 0.993433 0.001800 NO RMS Displacement 0.230814 0.001200 NO Predicted change in Energy=-2.302498D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.364574 -0.668728 -0.563678 2 1 0 -1.597912 -1.270078 -1.045276 3 1 0 -3.232738 -1.229043 -0.274858 4 6 0 -2.218682 0.635537 -0.361229 5 1 0 -2.953971 1.255591 0.114500 6 1 0 -1.323590 1.177035 -0.662745 7 6 0 0.951959 1.537618 0.681238 8 1 0 0.747792 1.236443 1.711822 9 1 0 0.780272 2.588001 0.498518 10 6 0 0.835525 -1.512928 0.632882 11 1 0 0.961475 -2.578814 0.744777 12 1 0 -0.005583 -1.130431 1.202673 13 6 0 1.614541 -0.728117 -0.114731 14 1 0 2.465058 -1.114168 -0.677288 15 6 0 1.379687 0.720986 -0.284461 16 1 0 1.585919 1.081554 -1.293863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086889 0.000000 3 H 1.072883 1.807729 0.000000 4 C 1.327922 2.117697 2.124247 0.000000 5 H 2.123751 3.092406 2.530359 1.073050 0.000000 6 H 2.121392 2.491976 3.095887 1.088725 1.807877 7 C 4.173388 4.167235 5.106880 3.457376 3.956895 8 H 4.300511 4.403017 5.086270 3.668596 4.031730 9 H 4.650225 4.787883 5.592154 3.680354 3.983385 10 C 3.519241 2.965941 4.177960 3.864238 4.721620 11 H 4.052540 3.386376 4.522495 4.654965 5.516396 12 H 2.982952 2.758313 3.550684 3.234539 3.945911 13 C 4.004801 3.388139 4.875724 4.076016 4.985874 14 H 4.851460 4.082579 5.713145 5.009868 5.967291 15 C 4.003592 3.661867 5.007711 3.600201 4.384696 16 H 4.382129 3.965949 5.440284 3.942553 4.756509 6 7 8 9 10 6 H 0.000000 7 C 2.667290 0.000000 8 H 3.151622 1.092928 0.000000 9 H 2.786681 1.079892 1.816554 0.000000 10 C 3.684607 3.053149 2.954801 4.103501 0.000000 11 H 4.616172 4.116933 3.941703 5.175852 1.079119 12 H 3.246742 2.882233 2.535527 3.865247 1.085554 13 C 3.544367 2.491211 2.819050 3.474005 1.334811 14 H 4.427604 3.341711 3.765929 4.234038 2.128599 15 C 2.767451 1.335071 2.156416 2.111421 2.475480 16 H 2.978703 2.123894 3.124194 2.476102 3.317645 11 12 13 14 15 11 H 0.000000 12 H 1.800745 0.000000 13 C 2.142505 2.126549 0.000000 14 H 2.535393 3.104607 1.090360 0.000000 15 C 3.481797 2.749234 1.477790 2.167980 0.000000 16 H 4.236068 3.695734 2.160110 2.444227 1.091528 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 -2.406730 -0.622319 -0.198449 2 1 0 -1.733788 -1.249283 -0.777579 3 1 0 -3.232682 -1.157441 0.228784 4 6 0 -2.205490 0.681446 -0.046536 5 1 0 -2.847928 1.326282 0.521703 6 1 0 -1.355221 1.196922 -0.489985 7 6 0 1.103723 1.527328 0.489229 8 1 0 1.051094 1.248368 1.544646 9 1 0 0.927873 2.578176 0.313266 10 6 0 0.919283 -1.520086 0.520374 11 1 0 1.038941 -2.586565 0.633516 12 1 0 0.181597 -1.108676 1.202274 13 6 0 1.592558 -0.766227 -0.351473 14 1 0 2.340562 -1.181287 -1.027565 15 6 0 1.364345 0.684859 -0.513135 16 1 0 1.423417 1.023496 -1.549122 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0844697 1.9446112 1.4730224 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 132.7625754113 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: "H:\Computational Lab Y3\Exercise 1\Reactants_jmol_wiki_opt_cl8614.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999863 0.002074 -0.016345 0.001605 Ang= 1.90 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) = 0.715416326025E-01 A.U. after 13 cycles NFock= 12 Conv=0.98D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004758647 0.001626752 -0.001998434 2 1 -0.001726405 -0.000041753 0.000855726 3 1 -0.002926989 -0.001923098 0.000946779 4 6 0.003975112 -0.001480071 -0.002188828 5 1 -0.002540348 0.002127166 0.001463042 6 1 -0.002420443 -0.000508884 0.000884217 7 6 0.000579708 -0.000851922 0.001287243 8 1 0.001466720 0.000398997 -0.007099335 9 1 -0.000086711 0.001202848 0.001931406 10 6 -0.000155476 0.001909952 0.001027984 11 1 0.001690101 0.000498640 -0.000864557 12 1 0.000072882 -0.000702262 -0.001184113 13 6 -0.003181695 0.003526986 0.001162471 14 1 0.000340268 -0.001113665 -0.000033010 15 6 0.000229344 -0.005979365 0.004246561 16 1 -0.000074718 0.001309681 -0.000437152 ------------------------------------------------------------------- Cartesian Forces: Max 0.007099335 RMS 0.002241097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006140002 RMS 0.001393594 Search for a local minimum. Step number 24 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 23 DE= 5.20D-04 DEPred=-2.30D-04 R=-2.26D+00 Trust test=-2.26D+00 RLast= 1.07D+00 DXMaxT set to 4.22D-01 ITU= -1 1 0 0 -1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.69025. Iteration 1 RMS(Cart)= 0.14739127 RMS(Int)= 0.02252081 Iteration 2 RMS(Cart)= 0.02412321 RMS(Int)= 0.00160322 Iteration 3 RMS(Cart)= 0.00033745 RMS(Int)= 0.00157968 Iteration 4 RMS(Cart)= 0.00000050 RMS(Int)= 0.00157968 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05392 -0.00176 -0.00771 0.00000 -0.00770 2.04622 R2 2.02746 0.00363 0.01441 0.00000 0.01441 2.04186 R3 2.50941 0.00018 0.00253 0.00000 0.00249 2.51189 R4 5.60482 0.00039 0.11455 0.00000 0.11704 5.72185 R5 5.21246 -0.00011 -0.31609 0.00000 -0.31858 4.89387 R6 2.02777 0.00362 0.01432 0.00000 0.01432 2.04209 R7 2.05739 -0.00168 -0.00821 0.00000 -0.00826 2.04913 R8 5.04045 0.00179 0.14381 0.00000 0.14202 5.18247 R9 5.95570 -0.00137 -0.33141 0.00000 -0.32937 5.62633 R10 2.06533 -0.00614 -0.01459 0.00000 -0.01562 2.04971 R11 2.04070 0.00086 0.00011 0.00000 0.00011 2.04081 R12 2.52292 -0.00253 -0.00184 0.00000 -0.00186 2.52106 R13 2.03924 -0.00038 0.00015 0.00000 0.00015 2.03939 R14 2.05140 -0.00104 -0.00380 0.00000 -0.00486 2.04654 R15 2.52243 -0.00262 -0.00325 0.00000 -0.00318 2.51925 R16 2.06048 0.00068 0.00776 0.00000 0.00776 2.06824 R17 2.79262 -0.00416 -0.01808 0.00000 -0.01802 2.77459 R18 2.06269 0.00082 0.00594 0.00000 0.00594 2.06863 A1 1.98353 -0.00010 -0.01362 0.00000 -0.01460 1.96893 A2 2.13350 0.00012 0.02708 0.00000 0.02904 2.16254 A3 2.16616 -0.00002 -0.01347 0.00000 -0.01445 2.15171 A4 1.95338 -0.00084 0.07546 0.00000 0.07805 2.03144 A5 1.58887 -0.00053 0.10290 0.00000 0.10193 1.69080 A6 2.16501 0.00003 -0.01351 0.00000 -0.01445 2.15056 A7 2.13721 -0.00004 0.02661 0.00000 0.02850 2.16571 A8 1.98094 0.00002 -0.01308 0.00000 -0.01403 1.96692 A9 2.25118 -0.00022 0.06443 0.00000 0.06810 2.31928 A10 1.91885 0.00067 0.04351 0.00000 0.04281 1.96165 A11 1.48128 0.00098 0.03536 0.00000 0.03438 1.51565 A12 1.39607 0.00009 0.19907 0.00000 0.20222 1.59829 A13 1.98001 -0.00001 0.00114 0.00000 0.00044 1.98045 A14 2.18140 -0.00265 -0.01480 0.00000 -0.01634 2.16506 A15 2.12176 0.00266 0.01367 0.00000 0.01590 2.13766 A16 1.80833 0.00060 -0.01220 0.00000 -0.01234 1.79599 A17 1.68483 -0.00012 0.18028 0.00000 0.18282 1.86765 A18 1.96496 0.00060 0.00852 0.00000 0.00899 1.97395 A19 2.17816 -0.00162 -0.01622 0.00000 -0.01512 2.16305 A20 2.14006 0.00102 0.00765 0.00000 0.00612 2.14618 A21 2.13653 -0.00154 -0.02330 0.00000 -0.02444 2.11209 A22 2.15091 0.00110 0.02155 0.00000 0.02386 2.17477 A23 1.99533 0.00045 0.00183 0.00000 0.00069 1.99602 A24 2.17443 -0.00038 0.00791 0.00000 0.00853 2.18296 A25 2.12632 -0.00095 -0.01772 0.00000 -0.01802 2.10829 A26 1.98243 0.00133 0.00980 0.00000 0.00949 1.99192 D1 -1.95571 0.00003 -0.09101 0.00000 -0.09244 -2.04815 D2 -1.86654 0.00035 -0.07711 0.00000 -0.07460 -1.94113 D3 1.18518 -0.00026 -0.09390 0.00000 -0.09499 1.09019 D4 1.27435 0.00006 -0.08000 0.00000 -0.07715 1.19721 D5 -3.13672 0.00051 0.00160 0.00000 0.00134 -3.13538 D6 -0.00288 0.00051 0.00767 0.00000 0.00816 0.00528 D7 0.00409 0.00019 -0.00158 0.00000 -0.00146 0.00263 D8 3.13794 0.00019 0.00449 0.00000 0.00535 -3.13989 D9 2.15199 0.00146 0.06493 0.00000 0.06573 2.21773 D10 -1.89323 -0.00013 0.13493 0.00000 0.13137 -1.76186 D11 -1.51855 0.00017 0.10724 0.00000 0.10752 -1.41103 D12 -1.59925 0.00089 0.06369 0.00000 0.06193 -1.53732 D13 1.61604 0.00017 0.11273 0.00000 0.11368 1.72972 D14 1.53534 0.00089 0.06919 0.00000 0.06809 1.60343 D15 -2.20087 0.00121 -0.10130 0.00000 -0.10423 -2.30510 D16 1.92966 -0.00126 -0.09325 0.00000 -0.08864 1.84101 D17 -1.76891 0.00000 0.16361 0.00000 0.16311 -1.60579 D18 1.36809 0.00024 0.17201 0.00000 0.17222 1.54032 D19 0.02540 0.00050 -0.00602 0.00000 -0.00790 0.01750 D20 -3.12078 0.00073 0.00238 0.00000 0.00121 -3.11957 D21 -3.12300 -0.00041 -0.00495 0.00000 -0.00572 -3.12872 D22 0.01400 -0.00017 0.00344 0.00000 0.00339 0.01739 D23 -1.95718 0.00017 -0.13385 0.00000 -0.13141 -2.08859 D24 1.15185 0.00036 -0.13021 0.00000 -0.12717 1.02468 D25 -0.00950 0.00021 0.00072 0.00000 0.00064 -0.00886 D26 3.09953 0.00040 0.00435 0.00000 0.00488 3.10442 D27 3.12987 0.00066 0.01096 0.00000 0.00866 3.13853 D28 -0.04429 0.00085 0.01460 0.00000 0.01290 -0.03138 D29 0.66088 0.00051 -0.04618 0.00000 -0.04637 0.61452 D30 -2.47645 0.00030 -0.05407 0.00000 -0.05488 -2.53133 D31 -2.51087 0.00066 -0.04319 0.00000 -0.04284 -2.55372 D32 0.63497 0.00044 -0.05109 0.00000 -0.05135 0.58362 Item Value Threshold Converged? Maximum Force 0.006140 0.000450 NO RMS Force 0.001394 0.000300 NO Maximum Displacement 0.704879 0.001800 NO RMS Displacement 0.161484 0.001200 NO Predicted change in Energy=-2.636300D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.500338 -0.671866 -0.500766 2 1 0 -1.744157 -1.306848 -0.945147 3 1 0 -3.391156 -1.214996 -0.219792 4 6 0 -2.354061 0.636034 -0.314020 5 1 0 -3.114264 1.258467 0.135893 6 1 0 -1.466975 1.194170 -0.592202 7 6 0 0.972179 1.543404 0.611774 8 1 0 0.578501 1.225051 1.571024 9 1 0 0.846557 2.599523 0.424348 10 6 0 0.881968 -1.518944 0.546998 11 1 0 1.014647 -2.584897 0.650965 12 1 0 -0.035786 -1.159271 0.995567 13 6 0 1.748685 -0.718122 -0.073259 14 1 0 2.668609 -1.115707 -0.513171 15 6 0 1.561841 0.725890 -0.262158 16 1 0 1.958925 1.108570 -1.207773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082814 0.000000 3 H 1.080507 1.801994 0.000000 4 C 1.329237 2.131922 2.123854 0.000000 5 H 2.123305 3.102689 2.514199 1.080626 0.000000 6 H 2.135015 2.540962 3.105679 1.084353 1.802170 7 C 4.266560 4.233961 5.228668 3.569914 4.123914 8 H 4.167716 4.258682 4.991897 3.535570 3.961973 9 H 4.770694 4.883344 5.737917 3.826805 4.191627 10 C 3.640789 3.027873 4.352005 3.982105 4.883942 11 H 4.164288 3.433946 4.695312 4.759599 5.664331 12 H 2.924139 2.589726 3.569133 3.211314 4.007683 13 C 4.270725 3.647839 5.165881 4.327149 5.253467 14 H 5.187982 4.437978 6.067676 5.323107 6.284871 15 C 4.302551 3.940573 5.319870 3.917275 4.723138 16 H 4.853332 4.428999 5.915947 4.429890 5.250253 6 7 8 9 10 6 H 0.000000 7 C 2.742443 0.000000 8 H 2.977326 1.084662 0.000000 9 H 2.891508 1.079952 1.809943 0.000000 10 C 3.765142 3.064361 2.944525 4.120445 0.000000 11 H 4.688844 4.128705 3.943657 5.192092 1.079198 12 H 3.179307 2.909939 2.528536 3.902994 1.082983 13 C 3.777119 2.487314 2.801591 3.473934 1.333128 14 H 4.737597 3.348768 3.767169 4.242847 2.116281 15 C 3.082521 1.334086 2.139316 2.119770 2.481177 16 H 3.481816 2.115065 3.104972 2.474697 3.338096 11 12 13 14 15 11 H 0.000000 12 H 1.804042 0.000000 13 C 2.132641 2.126344 0.000000 14 H 2.499864 3.097086 1.094467 0.000000 15 C 3.477718 2.772745 1.468252 2.163197 0.000000 16 H 4.241257 3.738540 2.160585 2.435883 1.094673 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 -2.536173 -0.628094 -0.212541 2 1 0 -1.847314 -1.284704 -0.729088 3 1 0 -3.399238 -1.148852 0.176594 4 6 0 -2.345344 0.679122 -0.065431 5 1 0 -3.037804 1.323350 0.457277 6 1 0 -1.485392 1.214998 -0.451619 7 6 0 1.080831 1.531892 0.462203 8 1 0 0.792847 1.235537 1.465064 9 1 0 0.954376 2.587526 0.272619 10 6 0 0.926947 -1.528602 0.459190 11 1 0 1.050747 -2.595418 0.565230 12 1 0 0.072948 -1.143864 1.002802 13 6 0 1.732308 -0.754653 -0.268565 14 1 0 2.588743 -1.177209 -0.803190 15 6 0 1.552080 0.689978 -0.459150 16 1 0 1.846193 1.050768 -1.449926 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1925224 1.7533216 1.3439952 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 131.3924579839 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: "H:\Computational Lab Y3\Exercise 1\Reactants_jmol_wiki_opt_cl8614.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000452 -0.003947 0.000102 Ang= 0.46 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 -0.001647 0.012468 -0.001506 Ang= -1.45 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) = 0.709523589902E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000996373 0.002499181 0.000454958 2 1 0.000061509 0.001046568 -0.000132524 3 1 -0.000482592 -0.000248380 0.000119739 4 6 0.000062181 -0.002152839 -0.000578845 5 1 -0.000469370 0.000324459 0.000114506 6 1 -0.000205353 -0.001625919 0.000095382 7 6 -0.000502933 -0.000440125 0.000909272 8 1 0.000730629 0.000148522 -0.002074036 9 1 0.000064650 0.000586837 0.001027778 10 6 -0.001932643 0.000803277 0.001257757 11 1 0.000896353 0.000076079 0.000054254 12 1 -0.000479057 -0.000355851 -0.000279217 13 6 0.001579369 -0.001191232 -0.000849419 14 1 0.000058162 0.000101771 0.000015870 15 6 -0.000271372 0.000510388 0.000040348 16 1 -0.000105905 -0.000082736 -0.000175824 ------------------------------------------------------------------- Cartesian Forces: Max 0.002499181 RMS 0.000873886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003126864 RMS 0.000585260 Search for a local minimum. Step number 25 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 23 25 ITU= 0 -1 1 0 0 -1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00021 0.00036 0.00107 0.00724 0.01191 Eigenvalues --- 0.01406 0.01742 0.02120 0.02232 0.02286 Eigenvalues --- 0.02552 0.02861 0.03183 0.03621 0.04090 Eigenvalues --- 0.06043 0.09169 0.11371 0.12915 0.14547 Eigenvalues --- 0.14841 0.15563 0.15988 0.16002 0.16060 Eigenvalues --- 0.16084 0.16818 0.20085 0.31057 0.34267 Eigenvalues --- 0.34297 0.34446 0.34659 0.35426 0.35860 Eigenvalues --- 0.35869 0.36178 0.36538 0.40657 0.56941 Eigenvalues --- 0.62155 0.76378 RFO step: Lambda=-1.70735587D-04 EMin= 2.09266571D-04 Quartic linear search produced a step of -0.06001. Iteration 1 RMS(Cart)= 0.05837890 RMS(Int)= 0.00184019 Iteration 2 RMS(Cart)= 0.00219074 RMS(Int)= 0.00051630 Iteration 3 RMS(Cart)= 0.00000204 RMS(Int)= 0.00051630 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04622 -0.00050 -0.00021 -0.00162 -0.00155 2.04467 R2 2.04186 0.00055 0.00039 -0.00036 0.00003 2.04189 R3 2.51189 -0.00313 0.00007 -0.00310 -0.00264 2.50926 R4 5.72185 0.00010 0.00294 0.13182 0.13379 5.85564 R5 4.89387 -0.00022 -0.00836 -0.05318 -0.06056 4.83331 R6 2.04209 0.00056 0.00039 -0.00023 0.00016 2.04225 R7 2.04913 -0.00064 -0.00022 -0.00136 -0.00141 2.04772 R8 5.18247 0.00042 0.00398 0.01286 0.01703 5.19950 R9 5.62633 -0.00031 -0.00905 0.11355 0.10433 5.73066 R10 2.04971 -0.00187 -0.00033 -0.00220 -0.00249 2.04723 R11 2.04081 0.00039 0.00000 0.00083 0.00084 2.04165 R12 2.52106 -0.00013 -0.00005 -0.00183 -0.00216 2.51890 R13 2.03939 0.00004 0.00000 -0.00017 -0.00017 2.03922 R14 2.04654 0.00010 -0.00004 0.00275 0.00334 2.04988 R15 2.51925 0.00090 -0.00009 -0.00026 -0.00057 2.51868 R16 2.06824 0.00001 0.00021 0.00018 0.00039 2.06863 R17 2.77459 0.00039 -0.00049 0.00076 -0.00013 2.77446 R18 2.06863 0.00008 0.00016 0.00035 0.00051 2.06914 A1 1.96893 0.00001 -0.00031 0.00101 0.00035 1.96928 A2 2.16254 0.00003 0.00061 -0.00108 0.00024 2.16278 A3 2.15171 -0.00004 -0.00030 0.00008 -0.00058 2.15113 A4 2.03144 -0.00009 0.00188 -0.02180 -0.02009 2.01134 A5 1.69080 -0.00008 0.00283 -0.00445 -0.00003 1.69078 A6 2.15056 0.00000 -0.00031 0.00040 -0.00021 2.15035 A7 2.16571 -0.00006 0.00060 -0.00130 -0.00010 2.16561 A8 1.96692 0.00006 -0.00030 0.00091 0.00031 1.96723 A9 2.31928 0.00050 0.00152 0.04717 0.04861 2.36788 A10 1.96165 0.00071 0.00121 0.05481 0.05611 2.01776 A11 1.51565 0.00034 0.00101 -0.02395 -0.02246 1.49319 A12 1.59829 0.00003 0.00517 -0.02622 -0.02151 1.57678 A13 1.98045 -0.00001 0.00007 0.00129 0.00153 1.98198 A14 2.16506 -0.00078 -0.00031 -0.00321 -0.00371 2.16136 A15 2.13766 0.00078 0.00023 0.00192 0.00217 2.13983 A16 1.79599 0.00076 -0.00032 0.03568 0.03490 1.83088 A17 1.86765 -0.00016 0.00470 0.03550 0.03953 1.90718 A18 1.97395 0.00020 0.00020 0.00108 0.00176 1.97571 A19 2.16305 -0.00109 -0.00050 -0.00586 -0.00708 2.15596 A20 2.14618 0.00089 0.00030 0.00475 0.00527 2.15145 A21 2.11209 0.00043 -0.00056 0.00783 0.00794 2.12003 A22 2.17477 -0.00065 0.00044 -0.01182 -0.01273 2.16204 A23 1.99602 0.00022 0.00012 0.00403 0.00482 2.00084 A24 2.18296 -0.00079 0.00018 -0.00943 -0.01024 2.17272 A25 2.10829 0.00049 -0.00046 0.00639 0.00642 2.11472 A26 1.99192 0.00031 0.00028 0.00303 0.00381 1.99573 D1 -2.04815 0.00005 -0.00237 -0.03859 -0.04072 -2.08887 D2 -1.94113 0.00008 -0.00223 -0.04164 -0.04400 -1.98513 D3 1.09019 0.00004 -0.00246 -0.03804 -0.03995 1.05024 D4 1.19721 0.00006 -0.00233 -0.04109 -0.04323 1.15398 D5 -3.13538 0.00006 0.00006 -0.00043 -0.00075 -3.13613 D6 0.00528 0.00017 0.00018 -0.00112 -0.00116 0.00413 D7 0.00263 0.00004 -0.00005 0.00018 0.00010 0.00273 D8 -3.13989 0.00015 0.00007 -0.00051 -0.00031 -3.14020 D9 2.21773 -0.00017 0.00170 -0.01582 -0.01523 2.20249 D10 -1.76186 -0.00110 0.00385 0.01992 0.02533 -1.73653 D11 -1.41103 -0.00017 0.00287 -0.03841 -0.03579 -1.44682 D12 -1.53732 0.00033 0.00182 -0.03593 -0.03462 -1.57194 D13 1.72972 -0.00007 0.00298 -0.03904 -0.03616 1.69356 D14 1.60343 0.00043 0.00193 -0.03656 -0.03499 1.56844 D15 -2.30510 0.00113 -0.00255 0.00799 0.00557 -2.29953 D16 1.84101 0.00035 -0.00279 0.00476 0.00142 1.84243 D17 -1.60579 -0.00002 0.00444 -0.04902 -0.04418 -1.64997 D18 1.54032 0.00009 0.00462 -0.04577 -0.04097 1.49935 D19 0.01750 -0.00003 -0.00005 -0.00141 -0.00121 0.01629 D20 -3.11957 0.00007 0.00013 0.00184 0.00199 -3.11758 D21 -3.12872 -0.00043 -0.00009 -0.00395 -0.00373 -3.13245 D22 0.01739 -0.00033 0.00010 -0.00070 -0.00052 0.01687 D23 -2.08859 -0.00006 -0.00375 -0.07989 -0.08425 -2.17284 D24 1.02468 0.00003 -0.00369 -0.07817 -0.08253 0.94216 D25 -0.00886 0.00007 0.00002 -0.00054 -0.00061 -0.00947 D26 3.10442 0.00015 0.00009 0.00118 0.00111 3.10553 D27 3.13853 0.00023 0.00043 0.00527 0.00643 -3.13823 D28 -0.03138 0.00031 0.00049 0.00699 0.00815 -0.02323 D29 0.61452 0.00015 -0.00123 0.13693 0.13564 0.75016 D30 -2.53133 0.00005 -0.00141 0.13388 0.13264 -2.39869 D31 -2.55372 0.00023 -0.00118 0.13862 0.13733 -2.41639 D32 0.58362 0.00013 -0.00136 0.13557 0.13433 0.71795 Item Value Threshold Converged? Maximum Force 0.003127 0.000450 NO RMS Force 0.000585 0.000300 NO Maximum Displacement 0.213854 0.001800 NO RMS Displacement 0.058414 0.001200 NO Predicted change in Energy=-1.011780D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.544201 -0.670248 -0.521145 2 1 0 -1.803881 -1.310406 -0.982481 3 1 0 -3.450337 -1.197731 -0.259990 4 6 0 -2.364928 0.625666 -0.293923 5 1 0 -3.110794 1.253521 0.172358 6 1 0 -1.462870 1.168156 -0.551222 7 6 0 1.001873 1.551872 0.609944 8 1 0 0.675000 1.250819 1.597951 9 1 0 0.842557 2.600265 0.403194 10 6 0 0.891055 -1.519071 0.532622 11 1 0 1.049859 -2.577295 0.671969 12 1 0 -0.073131 -1.180136 0.896148 13 6 0 1.781831 -0.710186 -0.040656 14 1 0 2.745653 -1.084654 -0.400004 15 6 0 1.556183 0.721752 -0.273451 16 1 0 1.891308 1.078134 -1.253034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081992 0.000000 3 H 1.080520 1.801529 0.000000 4 C 1.327841 2.130085 2.122273 0.000000 5 H 2.121995 3.100871 2.512141 1.080711 0.000000 6 H 2.133051 2.538808 3.103589 1.083608 1.801807 7 C 4.334953 4.312854 5.304647 3.606963 4.146628 8 H 4.306311 4.400382 5.144487 3.634716 4.045313 9 H 4.797997 4.921085 5.770054 3.830531 4.182820 10 C 3.692141 3.098670 4.424836 3.985536 4.881788 11 H 4.240002 3.533560 4.798281 4.780447 5.677658 12 H 2.893940 2.557677 3.569661 3.151114 3.959035 13 C 4.352817 3.755614 5.259410 4.363973 5.276297 14 H 5.307444 4.592222 6.198603 5.390221 6.331875 15 C 4.337299 3.990291 5.361887 3.922341 4.718284 16 H 4.823509 4.408259 5.890574 4.386361 5.204184 6 7 8 9 10 6 H 0.000000 7 C 2.751455 0.000000 8 H 3.032535 1.083346 0.000000 9 H 2.876949 1.080395 1.810117 0.000000 10 C 3.733212 3.073915 2.975550 4.121654 0.000000 11 H 4.673158 4.129912 3.956314 5.188674 1.079108 12 H 3.088807 2.949816 2.638517 3.920831 1.084750 13 C 3.783772 2.479622 2.784897 3.469629 1.332826 14 H 4.775949 3.318439 3.705923 4.224397 2.120859 15 C 3.064493 1.332946 2.135074 2.120359 2.472537 16 H 3.427996 2.118067 3.104407 2.481905 3.306743 11 12 13 14 15 11 H 0.000000 12 H 1.806493 0.000000 13 C 2.128313 2.130573 0.000000 14 H 2.500564 3.103977 1.094673 0.000000 15 C 3.468990 2.764020 1.468181 2.166555 0.000000 16 H 4.216139 3.684805 2.163315 2.476937 1.094943 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 -2.587147 -0.614614 -0.216383 2 1 0 -1.921240 -1.281360 -0.748101 3 1 0 -3.468394 -1.114197 0.159575 4 6 0 -2.352284 0.680052 -0.037941 5 1 0 -3.023405 1.334728 0.499583 6 1 0 -1.474284 1.194805 -0.409897 7 6 0 1.118021 1.535603 0.447023 8 1 0 0.902496 1.260176 1.472366 9 1 0 0.960005 2.583974 0.239168 10 6 0 0.927358 -1.532393 0.445310 11 1 0 1.076723 -2.591746 0.586499 12 1 0 0.020689 -1.162712 0.912184 13 6 0 1.763264 -0.756566 -0.244458 14 1 0 2.669234 -1.161681 -0.706422 15 6 0 1.545272 0.676408 -0.478172 16 1 0 1.771269 1.007073 -1.497233 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2151680 1.7163460 1.3217412 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 131.1520314680 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: "H:\Computational Lab Y3\Exercise 1\Reactants_jmol_wiki_opt_cl8614.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.001484 -0.002155 0.002304 Ang= 0.40 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) = 0.708446966050E-01 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000545545 0.000804071 0.000330577 2 1 0.000311509 0.000694327 -0.000287670 3 1 -0.000550821 -0.000387397 0.000106391 4 6 0.000032062 -0.000450190 -0.000215380 5 1 -0.000462621 0.000432335 0.000157256 6 1 0.000131898 -0.001271179 -0.000021423 7 6 -0.000616709 0.000893071 0.000808624 8 1 0.000179720 0.000094767 -0.001392457 9 1 0.000104781 0.000363649 0.001014610 10 6 -0.001917597 -0.000185219 0.000657247 11 1 0.000462268 -0.000190039 0.000442788 12 1 0.000752904 -0.000320358 -0.000461862 13 6 0.001030177 -0.001282542 -0.000542384 14 1 -0.000385246 0.000279322 0.000166115 15 6 0.000581211 0.000813491 -0.000870306 16 1 -0.000199081 -0.000288108 0.000107874 ------------------------------------------------------------------- Cartesian Forces: Max 0.001917597 RMS 0.000646981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001388104 RMS 0.000407661 Search for a local minimum. Step number 26 out of a maximum of 86 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 23 25 26 DE= -1.08D-04 DEPred=-1.01D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.83D-01 DXNew= 7.0952D-01 1.1482D+00 Trust test= 1.06D+00 RLast= 3.83D-01 DXMaxT set to 7.10D-01 ITU= 1 0 -1 1 0 0 -1 1 1 1 1 1 0 0 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00036 0.00048 0.00112 0.00701 0.00976 Eigenvalues --- 0.01396 0.01730 0.01930 0.02147 0.02291 Eigenvalues --- 0.02502 0.02593 0.02978 0.03502 0.04244 Eigenvalues --- 0.05165 0.09173 0.11121 0.12562 0.14580 Eigenvalues --- 0.14796 0.15469 0.15989 0.16004 0.16036 Eigenvalues --- 0.16114 0.17001 0.19747 0.30917 0.33180 Eigenvalues --- 0.34241 0.34329 0.34779 0.34914 0.35843 Eigenvalues --- 0.35870 0.36128 0.36972 0.40510 0.57242 Eigenvalues --- 0.63710 0.69341 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 RFO step: Lambda=-3.71054097D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.27646 -0.27646 Iteration 1 RMS(Cart)= 0.02357352 RMS(Int)= 0.00036596 Iteration 2 RMS(Cart)= 0.00041503 RMS(Int)= 0.00023050 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00023050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04467 0.00002 -0.00043 0.00120 0.00083 2.04550 R2 2.04189 0.00068 0.00001 -0.00335 -0.00334 2.03855 R3 2.50926 -0.00084 -0.00073 -0.00414 -0.00479 2.50447 R4 5.85564 -0.00010 0.03699 0.03753 0.07405 5.92969 R5 4.83331 0.00005 -0.01674 0.12366 0.10736 4.94067 R6 2.04225 0.00064 0.00004 -0.00340 -0.00336 2.03889 R7 2.04772 -0.00017 -0.00039 -0.00094 -0.00130 2.04642 R8 5.19950 0.00037 0.00471 0.08634 0.09117 5.29067 R9 5.73066 -0.00032 0.02884 0.07759 0.10635 5.83701 R10 2.04723 -0.00112 -0.00069 -0.00365 -0.00433 2.04289 R11 2.04165 0.00014 0.00023 0.00093 0.00117 2.04282 R12 2.51890 0.00107 -0.00060 0.00160 0.00093 2.51983 R13 2.03922 0.00031 -0.00005 0.00133 0.00128 2.04050 R14 2.04988 -0.00087 0.00092 -0.00198 -0.00084 2.04904 R15 2.51868 0.00089 -0.00016 0.00437 0.00419 2.52287 R16 2.06863 -0.00049 0.00011 -0.00484 -0.00473 2.06391 R17 2.77446 0.00139 -0.00004 0.01341 0.01332 2.78778 R18 2.06914 -0.00025 0.00014 -0.00316 -0.00302 2.06613 A1 1.96928 -0.00010 0.00010 0.00876 0.00896 1.97823 A2 2.16278 0.00005 0.00007 -0.01790 -0.01804 2.14474 A3 2.15113 0.00005 -0.00016 0.00915 0.00909 2.16022 A4 2.01134 0.00009 -0.00556 -0.00573 -0.01160 1.99974 A5 1.69078 0.00025 -0.00001 -0.01200 -0.01173 1.67905 A6 2.15035 0.00009 -0.00006 0.01060 0.01067 2.16101 A7 2.16561 -0.00008 -0.00003 -0.02092 -0.02120 2.14441 A8 1.96723 0.00000 0.00009 0.01032 0.01052 1.97775 A9 2.36788 0.00039 0.01344 -0.02003 -0.00704 2.36084 A10 2.01776 0.00051 0.01551 -0.01835 -0.00299 2.01477 A11 1.49319 0.00055 -0.00621 0.02153 0.01579 1.50898 A12 1.57678 -0.00019 -0.00595 -0.02114 -0.02746 1.54932 A13 1.98198 -0.00019 0.00042 -0.00529 -0.00484 1.97713 A14 2.16136 -0.00061 -0.00103 -0.00589 -0.00700 2.15435 A15 2.13983 0.00080 0.00060 0.01121 0.01186 2.15169 A16 1.83088 0.00059 0.00965 0.01310 0.02287 1.85375 A17 1.90718 -0.00038 0.01093 -0.03714 -0.02667 1.88052 A18 1.97571 0.00016 0.00049 -0.00088 -0.00043 1.97528 A19 2.15596 -0.00021 -0.00196 -0.00156 -0.00364 2.15232 A20 2.15145 0.00005 0.00146 0.00257 0.00413 2.15558 A21 2.12003 0.00008 0.00220 0.00577 0.00823 2.12826 A22 2.16204 0.00007 -0.00352 -0.00043 -0.00458 2.15746 A23 2.00084 -0.00015 0.00133 -0.00501 -0.00341 1.99742 A24 2.17272 -0.00033 -0.00283 -0.00420 -0.00726 2.16546 A25 2.11472 0.00035 0.00178 0.00826 0.01015 2.12487 A26 1.99573 -0.00002 0.00105 -0.00406 -0.00290 1.99283 D1 -2.08887 0.00011 -0.01126 0.04076 0.02946 -2.05941 D2 -1.98513 0.00004 -0.01216 0.03202 0.01960 -1.96553 D3 1.05024 0.00022 -0.01104 0.04457 0.03348 1.08372 D4 1.15398 0.00014 -0.01195 0.03583 0.02362 1.17760 D5 -3.13613 -0.00010 -0.00021 -0.00616 -0.00643 3.14063 D6 0.00413 0.00006 -0.00032 -0.00884 -0.00936 -0.00523 D7 0.00273 0.00002 0.00003 -0.00196 -0.00199 0.00073 D8 -3.14020 0.00017 -0.00009 -0.00464 -0.00492 3.13806 D9 2.20249 -0.00035 -0.00421 -0.04094 -0.04534 2.15715 D10 -1.73653 -0.00044 0.00700 -0.05962 -0.05214 -1.78866 D11 -1.44682 -0.00021 -0.00990 -0.02603 -0.03571 -1.48253 D12 -1.57194 0.00008 -0.00957 -0.00515 -0.01483 -1.58677 D13 1.69356 -0.00007 -0.01000 -0.02845 -0.03836 1.65520 D14 1.56844 0.00023 -0.00967 -0.00758 -0.01748 1.55096 D15 -2.29953 0.00087 0.00154 0.05146 0.05295 -2.24658 D16 1.84243 0.00008 0.00039 0.03926 0.03948 1.88191 D17 -1.64997 0.00025 -0.01221 -0.00204 -0.01404 -1.66401 D18 1.49935 0.00021 -0.01133 -0.00169 -0.01298 1.48637 D19 0.01629 -0.00004 -0.00034 -0.01770 -0.01787 -0.00158 D20 -3.11758 -0.00009 0.00055 -0.01735 -0.01681 -3.13439 D21 -3.13245 -0.00023 -0.00103 -0.01349 -0.01423 3.13650 D22 0.01687 -0.00028 -0.00014 -0.01314 -0.01317 0.00370 D23 -2.17284 -0.00016 -0.02329 0.03076 0.00695 -2.16589 D24 0.94216 -0.00009 -0.02282 0.04698 0.02357 0.96573 D25 -0.00947 0.00015 -0.00017 0.01039 0.01017 0.00070 D26 3.10553 0.00021 0.00031 0.02661 0.02679 3.13232 D27 -3.13823 0.00014 0.00178 -0.00285 -0.00069 -3.13892 D28 -0.02323 0.00021 0.00225 0.01337 0.01593 -0.00730 D29 0.75016 0.00003 0.03750 -0.03777 -0.00029 0.74987 D30 -2.39869 0.00007 0.03667 -0.03805 -0.00123 -2.39992 D31 -2.41639 0.00009 0.03797 -0.02241 0.01537 -2.40102 D32 0.71795 0.00013 0.03714 -0.02269 0.01443 0.73238 Item Value Threshold Converged? Maximum Force 0.001388 0.000450 NO RMS Force 0.000408 0.000300 NO Maximum Displacement 0.072373 0.001800 NO RMS Displacement 0.023659 0.001200 NO Predicted change in Energy=-1.019912D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.560510 -0.669835 -0.534728 2 1 0 -1.813167 -1.287879 -1.015519 3 1 0 -3.455169 -1.210406 -0.268125 4 6 0 -2.384320 0.623082 -0.302865 5 1 0 -3.118872 1.253150 0.174153 6 1 0 -1.478300 1.150637 -0.574021 7 6 0 1.022067 1.552631 0.619663 8 1 0 0.708785 1.238145 1.605375 9 1 0 0.864897 2.606503 0.437349 10 6 0 0.896767 -1.514564 0.550049 11 1 0 1.065074 -2.569050 0.710268 12 1 0 -0.062694 -1.174051 0.923151 13 6 0 1.780991 -0.713515 -0.048955 14 1 0 2.739799 -1.084538 -0.417558 15 6 0 1.553110 0.725372 -0.281274 16 1 0 1.866717 1.074778 -1.268681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082432 0.000000 3 H 1.078753 1.805760 0.000000 4 C 1.325306 2.117985 2.123582 0.000000 5 H 2.124183 3.094675 2.525433 1.078935 0.000000 6 H 2.118216 2.500683 3.094528 1.082918 1.806032 7 C 4.371137 4.333690 5.335559 3.649465 4.175590 8 H 4.348416 4.428332 5.181111 3.686052 4.086513 9 H 4.838671 4.944600 5.807707 3.878052 4.215597 10 C 3.720628 3.137854 4.438611 4.007807 4.891513 11 H 4.278072 3.592215 4.820349 4.807750 5.692280 12 H 2.935768 2.614489 3.595740 3.181626 3.973981 13 C 4.368812 3.765915 5.264248 4.381869 5.284526 14 H 5.317799 4.596565 6.198048 5.402380 6.335530 15 C 4.351174 3.990504 5.369383 3.938818 4.723705 16 H 4.814841 4.380386 5.877554 4.382709 5.193235 6 7 8 9 10 6 H 0.000000 7 C 2.799699 0.000000 8 H 3.088813 1.081053 0.000000 9 H 2.938195 1.081012 1.805841 0.000000 10 C 3.742696 3.070543 2.954057 4.122731 0.000000 11 H 4.685533 4.122902 3.927199 5.186609 1.079786 12 H 3.106386 2.950188 2.622841 3.922884 1.084306 13 C 3.791271 2.481619 2.774060 3.478253 1.335043 14 H 4.776280 3.313773 3.689462 4.227282 2.125548 15 C 3.075061 1.333436 2.129616 2.128077 2.477741 16 H 3.417227 2.123116 3.102852 2.502072 3.309573 11 12 13 14 15 11 H 0.000000 12 H 1.806434 0.000000 13 C 2.128842 2.134540 0.000000 14 H 2.506087 3.107971 1.092172 0.000000 15 C 3.474846 2.769345 1.475228 2.168543 0.000000 16 H 4.223311 3.685646 2.166350 2.479784 1.093346 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 -2.605451 -0.609016 -0.216586 2 1 0 -1.937973 -1.254715 -0.772648 3 1 0 -3.474332 -1.120711 0.166720 4 6 0 -2.369865 0.682102 -0.032330 5 1 0 -3.024809 1.339411 0.518209 6 1 0 -1.490592 1.180405 -0.421285 7 6 0 1.145786 1.532772 0.452594 8 1 0 0.946984 1.242510 1.474798 9 1 0 0.994171 2.587539 0.270750 10 6 0 0.935784 -1.530578 0.456804 11 1 0 1.095745 -2.586611 0.615381 12 1 0 0.037741 -1.158180 0.936969 13 6 0 1.760413 -0.763484 -0.260059 14 1 0 2.657588 -1.166288 -0.735101 15 6 0 1.542241 0.677249 -0.490250 16 1 0 1.742037 1.002377 -1.514837 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1987562 1.6949165 1.3120642 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 130.9567655778 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: "H:\Computational Lab Y3\Exercise 1\Reactants_jmol_wiki_opt_cl8614.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000300 -0.001805 0.001071 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) = 0.708248758933E-01 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000568183 -0.002276005 -0.000809002 2 1 -0.000149664 -0.000728029 -0.000090920 3 1 -0.001003642 -0.000700876 0.000203807 4 6 0.001196789 0.002138182 0.000201595 5 1 -0.000766632 0.000675474 0.000451389 6 1 0.000328600 0.000733680 0.000199364 7 6 -0.000252954 0.000423086 -0.000709664 8 1 0.000047198 0.000006770 0.000170534 9 1 0.000340880 -0.000422791 0.000171277 10 6 0.001170897 0.001119939 -0.000510995 11 1 0.000086763 -0.000024345 -0.000154615 12 1 0.000880918 -0.000085341 -0.000711043 13 6 -0.002872628 0.002167307 0.001386369 14 1 -0.000050626 -0.000353078 -0.000101796 15 6 0.000454510 -0.002980378 0.000143338 16 1 0.000021406 0.000306404 0.000160364 ------------------------------------------------------------------- Cartesian Forces: Max 0.002980378 RMS 0.000976654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003501445 RMS 0.000664028 Search for a local minimum. Step number 27 out of a maximum of 86 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 25 26 27 DE= -1.98D-05 DEPred=-1.02D-04 R= 1.94D-01 Trust test= 1.94D-01 RLast= 2.45D-01 DXMaxT set to 7.10D-01 ITU= 0 1 0 -1 1 0 0 -1 1 1 1 1 1 0 0 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00034 0.00042 0.00117 0.00698 0.01165 Eigenvalues --- 0.01384 0.01736 0.02048 0.02144 0.02284 Eigenvalues --- 0.02573 0.02599 0.02977 0.03537 0.04276 Eigenvalues --- 0.05267 0.09073 0.10732 0.12955 0.14604 Eigenvalues --- 0.14794 0.15528 0.15989 0.16005 0.16064 Eigenvalues --- 0.16110 0.17046 0.19827 0.30441 0.33821 Eigenvalues --- 0.34286 0.34337 0.34785 0.35006 0.35868 Eigenvalues --- 0.35924 0.36331 0.36964 0.41261 0.57413 Eigenvalues --- 0.64004 0.80051 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 RFO step: Lambda=-4.75867994D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.51259 0.85469 -0.36728 Iteration 1 RMS(Cart)= 0.04979717 RMS(Int)= 0.00158952 Iteration 2 RMS(Cart)= 0.00188852 RMS(Int)= 0.00076481 Iteration 3 RMS(Cart)= 0.00000218 RMS(Int)= 0.00076481 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00076481 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04550 0.00019 -0.00098 0.00028 -0.00037 2.04513 R2 2.03855 0.00123 0.00164 0.00242 0.00406 2.04261 R3 2.50447 0.00350 0.00137 0.00231 0.00401 2.50847 R4 5.92969 -0.00002 0.01304 0.01849 0.02963 5.95931 R5 4.94067 0.00001 -0.07457 -0.09521 -0.16781 4.77285 R6 2.03889 0.00112 0.00169 0.00223 0.00392 2.04281 R7 2.04642 0.00038 0.00012 0.00015 0.00031 2.04673 R8 5.29067 -0.00021 -0.03818 -0.00242 -0.04053 5.25013 R9 5.83701 -0.00003 -0.01352 -0.06443 -0.07803 5.75899 R10 2.04289 0.00011 0.00120 -0.00179 -0.00064 2.04225 R11 2.04282 -0.00049 -0.00026 -0.00056 -0.00082 2.04199 R12 2.51983 -0.00018 -0.00124 0.00107 -0.00050 2.51933 R13 2.04050 0.00001 -0.00069 0.00083 0.00014 2.04064 R14 2.04904 -0.00106 0.00164 -0.00277 0.00013 2.04917 R15 2.52287 -0.00243 -0.00225 -0.00069 -0.00304 2.51982 R16 2.06391 0.00011 0.00245 -0.00041 0.00204 2.06595 R17 2.78778 -0.00258 -0.00654 -0.00040 -0.00729 2.78048 R18 2.06613 -0.00004 0.00166 -0.00028 0.00138 2.06750 A1 1.97823 -0.00001 -0.00424 -0.00088 -0.00537 1.97286 A2 2.14474 -0.00021 0.00888 0.00086 0.01025 2.15499 A3 2.16022 0.00022 -0.00464 0.00002 -0.00488 2.15534 A4 1.99974 -0.00039 -0.00172 0.00630 0.00401 2.00374 A5 1.67905 -0.00018 0.00571 0.01572 0.02334 1.70239 A6 2.16101 0.00011 -0.00528 -0.00020 -0.00558 2.15543 A7 2.14441 -0.00019 0.01029 0.00057 0.01108 2.15550 A8 1.97775 0.00008 -0.00501 -0.00037 -0.00549 1.97226 A9 2.36084 -0.00030 0.02128 0.02439 0.04517 2.40601 A10 2.01477 -0.00029 0.02207 0.02007 0.04174 2.05651 A11 1.50898 0.00023 -0.01595 0.00689 -0.00828 1.50070 A12 1.54932 -0.00004 0.00548 0.02371 0.02834 1.57766 A13 1.97713 -0.00010 0.00292 -0.00120 0.00181 1.97895 A14 2.15435 -0.00004 0.00205 -0.00329 -0.00138 2.15297 A15 2.15169 0.00014 -0.00498 0.00450 -0.00044 2.15125 A16 1.85375 -0.00020 0.00167 0.01239 0.01307 1.86682 A17 1.88052 0.00015 0.02752 0.03588 0.06222 1.94274 A18 1.97528 0.00020 0.00085 0.00193 0.00338 1.97866 A19 2.15232 0.00003 -0.00083 -0.00079 -0.00299 2.14933 A20 2.15558 -0.00023 -0.00008 -0.00113 -0.00041 2.15517 A21 2.12826 -0.00089 -0.00110 -0.00229 -0.00266 2.12560 A22 2.15746 0.00115 -0.00244 0.00361 -0.00025 2.15721 A23 1.99742 -0.00026 0.00343 -0.00130 0.00286 2.00028 A24 2.16546 -0.00010 -0.00022 -0.00126 -0.00236 2.16310 A25 2.12487 -0.00028 -0.00259 0.00032 -0.00183 2.12303 A26 1.99283 0.00038 0.00281 0.00092 0.00417 1.99700 D1 -2.05941 -0.00015 -0.02932 -0.02118 -0.05004 -2.10945 D2 -1.96553 -0.00024 -0.02571 -0.02304 -0.04952 -2.01505 D3 1.08372 -0.00020 -0.03099 -0.01978 -0.05008 1.03364 D4 1.17760 -0.00030 -0.02739 -0.02164 -0.04956 1.12803 D5 3.14063 -0.00002 0.00286 -0.00239 0.00012 3.14074 D6 -0.00523 -0.00012 0.00413 0.00012 0.00383 -0.00140 D7 0.00073 -0.00007 0.00101 -0.00084 0.00007 0.00080 D8 3.13806 -0.00017 0.00229 0.00167 0.00378 -3.14135 D9 2.15715 0.00028 0.01650 -0.00849 0.00634 2.16350 D10 -1.78866 0.00029 0.03472 0.02503 0.06189 -1.72677 D11 -1.48253 0.00015 0.00426 -0.00085 0.00333 -1.47920 D12 -1.58677 0.00002 -0.00549 -0.00618 -0.01196 -1.59873 D13 1.65520 0.00006 0.00541 0.00142 0.00669 1.66189 D14 1.55096 -0.00007 -0.00433 -0.00391 -0.00860 1.54236 D15 -2.24658 -0.00029 -0.02376 -0.00817 -0.03192 -2.27850 D16 1.88191 -0.00042 -0.01872 -0.01014 -0.02953 1.85238 D17 -1.66401 -0.00001 -0.00938 0.01919 0.01049 -1.65353 D18 1.48637 0.00018 -0.00872 0.02109 0.01267 1.49903 D19 -0.00158 0.00004 0.00826 -0.00516 0.00338 0.00179 D20 -3.13439 0.00022 0.00892 -0.00327 0.00556 -3.12883 D21 3.13650 -0.00024 0.00557 -0.00438 0.00170 3.13821 D22 0.00370 -0.00005 0.00623 -0.00248 0.00388 0.00758 D23 -2.16589 0.00019 -0.03433 -0.04674 -0.08248 -2.24838 D24 0.96573 0.00013 -0.04180 -0.04450 -0.08786 0.87787 D25 0.00070 0.00008 -0.00518 0.00695 0.00167 0.00237 D26 3.13232 0.00002 -0.01265 0.00919 -0.00370 3.12862 D27 -3.13892 0.00028 0.00270 0.00262 0.00673 -3.13219 D28 -0.00730 0.00023 -0.00477 0.00486 0.00136 -0.00595 D29 0.74987 0.00026 0.04996 0.02822 0.07808 0.82794 D30 -2.39992 0.00008 0.04931 0.02645 0.07601 -2.32390 D31 -2.40102 0.00020 0.04295 0.03030 0.07303 -2.32800 D32 0.73238 0.00003 0.04230 0.02854 0.07096 0.80334 Item Value Threshold Converged? Maximum Force 0.003501 0.000450 NO RMS Force 0.000664 0.000300 NO Maximum Displacement 0.230274 0.001800 NO RMS Displacement 0.049437 0.001200 NO Predicted change in Energy=-7.534002D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.589719 -0.670353 -0.527863 2 1 0 -1.854702 -1.303539 -1.007508 3 1 0 -3.501764 -1.194473 -0.279226 4 6 0 -2.392083 0.617293 -0.272969 5 1 0 -3.126259 1.250312 0.205420 6 1 0 -1.478349 1.142671 -0.522240 7 6 0 1.028639 1.561335 0.599548 8 1 0 0.715493 1.262125 1.589677 9 1 0 0.861267 2.609112 0.395112 10 6 0 0.899380 -1.519952 0.513336 11 1 0 1.078286 -2.569589 0.693202 12 1 0 -0.095129 -1.197612 0.801295 13 6 0 1.811663 -0.705392 -0.017957 14 1 0 2.804002 -1.062152 -0.306377 15 6 0 1.573273 0.722355 -0.281836 16 1 0 1.891180 1.058318 -1.273333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082236 0.000000 3 H 1.080901 1.804191 0.000000 4 C 1.327428 2.125541 2.124600 0.000000 5 H 2.124743 3.100034 2.520488 1.081010 0.000000 6 H 2.126554 2.522116 3.100888 1.083083 1.804629 7 C 4.398182 4.370788 5.375060 3.654291 4.185122 8 H 4.375256 4.464739 5.226176 3.679984 4.083548 9 H 4.849338 4.965145 5.827351 3.872720 4.216952 10 C 3.738947 3.153532 4.483765 4.002477 4.896422 11 H 4.307244 3.619076 4.879899 4.809695 5.701559 12 H 2.875351 2.525685 3.573891 3.118320 3.941465 13 C 4.430958 3.844375 5.342281 4.414296 5.315802 14 H 5.412466 4.717348 6.307212 5.460857 6.385720 15 C 4.396666 4.047451 5.424964 3.966758 4.754131 16 H 4.860297 4.436289 5.928504 4.420586 5.234335 6 7 8 9 10 6 H 0.000000 7 C 2.778251 0.000000 8 H 3.047524 1.080713 0.000000 9 H 2.909602 1.080576 1.806270 0.000000 10 C 3.716931 3.085203 2.988692 4.130932 0.000000 11 H 4.668464 4.132285 3.951876 5.191811 1.079860 12 H 3.023568 2.985858 2.707205 3.945988 1.084376 13 C 3.807074 2.476387 2.767164 3.472725 1.333432 14 H 4.821449 3.294739 3.655018 4.212421 2.123463 15 C 3.089798 1.333174 2.128309 2.127219 2.472726 16 H 3.453256 2.122425 3.101709 2.499878 3.289883 11 12 13 14 15 11 H 0.000000 12 H 1.808565 0.000000 13 C 2.125752 2.132911 0.000000 14 H 2.499924 3.106485 1.093252 0.000000 15 C 3.468806 2.764600 1.471368 2.167894 0.000000 16 H 4.205920 3.652222 2.166325 2.502926 1.094076 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 -2.636831 -0.601712 -0.219850 2 1 0 -1.980703 -1.265853 -0.767251 3 1 0 -3.528230 -1.093000 0.144004 4 6 0 -2.374643 0.683787 -0.017825 5 1 0 -3.030086 1.347712 0.528234 6 1 0 -1.481604 1.176270 -0.382533 7 6 0 1.149575 1.538771 0.432430 8 1 0 0.945295 1.267662 1.458447 9 1 0 0.989223 2.587210 0.225778 10 6 0 0.924244 -1.538191 0.429359 11 1 0 1.093139 -2.589298 0.610318 12 1 0 -0.020563 -1.180310 0.823227 13 6 0 1.791231 -0.761889 -0.221587 14 1 0 2.732859 -1.154109 -0.614906 15 6 0 1.564189 0.667350 -0.487393 16 1 0 1.774074 0.975016 -1.516126 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2327856 1.6722010 1.2934783 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 130.8131661232 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: "H:\Computational Lab Y3\Exercise 1\Reactants_jmol_wiki_opt_cl8614.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001062 0.001297 0.001344 Ang= 0.25 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) = 0.707624996982E-01 A.U. after 12 cycles NFock= 11 Conv=0.90D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000181303 0.000164769 0.000022611 2 1 0.000031485 0.000126597 -0.000103586 3 1 -0.000240698 -0.000162687 0.000049657 4 6 0.000026944 -0.000122140 -0.000111716 5 1 -0.000181404 0.000118813 0.000109909 6 1 0.000281010 -0.000296079 0.000103464 7 6 -0.000288416 0.000566279 -0.000583790 8 1 -0.000213434 0.000005923 0.000321920 9 1 0.000320652 -0.000175415 0.000269888 10 6 -0.000138796 -0.000179432 0.000075900 11 1 -0.000189782 -0.000113295 0.000104558 12 1 0.000971933 -0.000136479 -0.000252664 13 6 -0.000863072 0.000293293 0.000200683 14 1 -0.000097423 0.000056750 0.000013485 15 6 0.000452555 -0.000082587 -0.000445535 16 1 -0.000052856 -0.000064310 0.000225215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000971933 RMS 0.000289972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000884968 RMS 0.000187968 Search for a local minimum. Step number 28 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 DE= -6.24D-05 DEPred=-7.53D-05 R= 8.28D-01 TightC=F SS= 1.41D+00 RLast= 3.16D-01 DXNew= 1.1933D+00 9.4725D-01 Trust test= 8.28D-01 RLast= 3.16D-01 DXMaxT set to 9.47D-01 ITU= 1 0 1 0 -1 1 0 0 -1 1 1 1 1 1 0 0 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00042 0.00071 0.00120 0.00661 0.01133 Eigenvalues --- 0.01410 0.01729 0.02081 0.02138 0.02287 Eigenvalues --- 0.02564 0.02606 0.02966 0.03386 0.04192 Eigenvalues --- 0.05387 0.09026 0.10468 0.12492 0.14510 Eigenvalues --- 0.14787 0.15605 0.15992 0.16006 0.16062 Eigenvalues --- 0.16116 0.16985 0.19532 0.30161 0.33749 Eigenvalues --- 0.34064 0.34316 0.34506 0.35008 0.35866 Eigenvalues --- 0.35929 0.36115 0.36576 0.41701 0.57218 Eigenvalues --- 0.63664 0.79270 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 RFO step: Lambda=-6.78804744D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14104 -0.01481 -0.51725 0.39102 Iteration 1 RMS(Cart)= 0.01906001 RMS(Int)= 0.00052999 Iteration 2 RMS(Cart)= 0.00020503 RMS(Int)= 0.00050170 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00050170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04513 0.00002 0.00066 -0.00031 0.00010 2.04523 R2 2.04261 0.00029 0.00014 0.00057 0.00071 2.04332 R3 2.50847 -0.00005 0.00099 -0.00134 -0.00066 2.50782 R4 5.95931 -0.00017 -0.03879 -0.01699 -0.05460 5.90472 R5 4.77285 0.00018 0.01357 -0.01123 0.00114 4.77400 R6 2.04281 0.00024 0.00007 0.00046 0.00053 2.04334 R7 2.04673 0.00013 0.00043 0.00002 0.00036 2.04709 R8 5.25013 -0.00002 -0.00087 -0.02467 -0.02563 5.22450 R9 5.75899 -0.00007 -0.03838 -0.01619 -0.05452 5.70447 R10 2.04225 0.00038 0.00034 0.00045 0.00081 2.04307 R11 2.04199 -0.00027 -0.00030 -0.00073 -0.00103 2.04097 R12 2.51933 0.00021 0.00089 -0.00059 0.00057 2.51990 R13 2.04064 0.00010 0.00025 -0.00001 0.00024 2.04088 R14 2.04917 -0.00088 -0.00139 -0.00180 -0.00396 2.04521 R15 2.51982 -0.00027 0.00032 -0.00059 -0.00013 2.51969 R16 2.06595 -0.00011 -0.00046 0.00026 -0.00020 2.06574 R17 2.78048 -0.00002 0.00070 -0.00135 -0.00034 2.78015 R18 2.06750 -0.00024 -0.00039 -0.00042 -0.00081 2.06670 A1 1.97286 -0.00001 0.00024 0.00068 0.00125 1.97411 A2 2.15499 -0.00003 -0.00092 -0.00109 -0.00267 2.15232 A3 2.15534 0.00004 0.00069 0.00041 0.00142 2.15676 A4 2.00374 0.00003 0.00696 -0.00192 0.00521 2.00895 A5 1.70239 0.00018 0.00182 -0.00275 -0.00245 1.69994 A6 2.15543 -0.00002 0.00064 -0.00001 0.00087 2.15630 A7 2.15550 -0.00001 -0.00107 -0.00088 -0.00244 2.15305 A8 1.97226 0.00004 0.00043 0.00089 0.00157 1.97383 A9 2.40601 0.00013 -0.01352 0.00019 -0.01312 2.39289 A10 2.05651 0.00006 -0.01643 -0.00141 -0.01766 2.03885 A11 1.50070 0.00040 0.00961 0.00616 0.01528 1.51598 A12 1.57766 -0.00017 0.00894 -0.00637 0.00288 1.58053 A13 1.97895 -0.00011 -0.00095 -0.00043 -0.00144 1.97751 A14 2.15297 0.00004 0.00037 -0.00025 0.00032 2.15329 A15 2.15125 0.00008 0.00059 0.00067 0.00112 2.15237 A16 1.86682 -0.00002 -0.00891 0.00225 -0.00615 1.86067 A17 1.94274 -0.00025 -0.01005 -0.00551 -0.01491 1.92783 A18 1.97866 -0.00001 -0.00027 0.00033 -0.00044 1.97823 A19 2.14933 0.00035 0.00189 0.00022 0.00294 2.15227 A20 2.15517 -0.00035 -0.00160 -0.00057 -0.00250 2.15268 A21 2.12560 -0.00023 -0.00244 -0.00128 -0.00424 2.12136 A22 2.15721 0.00051 0.00436 0.00275 0.00816 2.16536 A23 2.00028 -0.00028 -0.00191 -0.00146 -0.00390 1.99639 A24 2.16310 -0.00001 0.00276 -0.00046 0.00306 2.16617 A25 2.12303 0.00000 -0.00149 -0.00018 -0.00205 2.12099 A26 1.99700 0.00001 -0.00127 0.00061 -0.00104 1.99597 D1 -2.10945 0.00002 0.01258 0.00068 0.01318 -2.09627 D2 -2.01505 -0.00006 0.01269 0.00204 0.01495 -2.00009 D3 1.03364 0.00010 0.01278 0.00005 0.01249 1.04612 D4 1.12803 0.00002 0.01290 0.00140 0.01426 1.14230 D5 3.14074 -0.00011 -0.00050 0.00033 0.00020 3.14094 D6 -0.00140 -0.00007 -0.00019 0.00135 0.00149 0.00009 D7 0.00080 -0.00003 -0.00028 -0.00037 -0.00057 0.00023 D8 -3.14135 0.00001 0.00003 0.00065 0.00072 -3.14062 D9 2.16350 -0.00011 0.00113 0.00198 0.00436 2.16785 D10 -1.72677 0.00014 -0.00776 -0.00047 -0.00962 -1.73639 D11 -1.47920 -0.00009 0.00996 -0.00876 0.00141 -1.47779 D12 -1.59873 -0.00015 0.00998 -0.00623 0.00409 -1.59464 D13 1.66189 -0.00005 0.01024 -0.00785 0.00258 1.66447 D14 1.54236 -0.00011 0.01026 -0.00532 0.00526 1.54762 D15 -2.27850 0.00000 0.00000 0.00756 0.00766 -2.27084 D16 1.85238 -0.00007 0.00026 0.00661 0.00722 1.85959 D17 -1.65353 0.00024 0.01698 -0.00213 0.01445 -1.63908 D18 1.49903 0.00022 0.01617 0.00051 0.01648 1.51552 D19 0.00179 -0.00001 -0.00131 -0.00204 -0.00351 -0.00171 D20 -3.12883 -0.00002 -0.00212 0.00060 -0.00147 -3.13031 D21 3.13821 -0.00012 -0.00010 -0.00529 -0.00569 3.13251 D22 0.00758 -0.00014 -0.00091 -0.00265 -0.00366 0.00392 D23 -2.24838 -0.00006 0.02219 0.00167 0.02458 -2.22380 D24 0.87787 -0.00008 0.02285 0.00213 0.02577 0.90365 D25 0.00237 -0.00001 0.00176 -0.00091 0.00099 0.00336 D26 3.12862 -0.00003 0.00243 -0.00045 0.00219 3.13081 D27 -3.13219 0.00008 -0.00165 0.00191 -0.00060 -3.13279 D28 -0.00595 0.00006 -0.00098 0.00237 0.00060 -0.00534 D29 0.82794 0.00000 -0.04206 0.00163 -0.04040 0.78754 D30 -2.32390 0.00002 -0.04130 -0.00084 -0.04231 -2.36621 D31 -2.32800 -0.00001 -0.04146 0.00206 -0.03929 -2.36728 D32 0.80334 0.00000 -0.04070 -0.00041 -0.04120 0.76214 Item Value Threshold Converged? Maximum Force 0.000885 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.066839 0.001800 NO RMS Displacement 0.019067 0.001200 NO Predicted change in Energy=-1.118439D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.572474 -0.671413 -0.521037 2 1 0 -1.832308 -1.302051 -0.996217 3 1 0 -3.480666 -1.200418 -0.267066 4 6 0 -2.382268 0.619134 -0.277218 5 1 0 -3.119293 1.252682 0.196699 6 1 0 -1.471191 1.145928 -0.533953 7 6 0 1.016474 1.560444 0.598828 8 1 0 0.680938 1.254624 1.580031 9 1 0 0.864376 2.611763 0.403721 10 6 0 0.892126 -1.520572 0.518078 11 1 0 1.067093 -2.572586 0.688452 12 1 0 -0.090913 -1.193170 0.830756 13 6 0 1.795876 -0.707023 -0.028939 14 1 0 2.778009 -1.071069 -0.341747 15 6 0 1.570500 0.724889 -0.280407 16 1 0 1.908898 1.069296 -1.261701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082287 0.000000 3 H 1.081277 1.805290 0.000000 4 C 1.327079 2.123763 2.125406 0.000000 5 H 2.125158 3.099361 2.522572 1.081289 0.000000 6 H 2.125023 2.517280 3.100735 1.083276 1.805959 7 C 4.372166 4.342075 5.347560 3.633864 4.166653 8 H 4.325367 4.414754 5.172808 3.638193 4.044177 9 H 4.842144 4.954783 5.819112 3.869747 4.214211 10 C 3.715412 3.124641 4.454240 3.991553 4.887300 11 H 4.280628 3.585930 4.845407 4.797675 5.692128 12 H 2.873625 2.526291 3.563101 3.124477 3.944021 13 C 4.396125 3.801764 5.304907 4.390583 5.296248 14 H 5.368384 4.662265 6.260457 5.430415 6.361440 15 C 4.378562 4.024920 5.405670 3.954184 4.743454 16 H 4.864293 4.437386 5.931973 4.425603 5.238632 6 7 8 9 10 6 H 0.000000 7 C 2.764687 0.000000 8 H 3.018676 1.081143 0.000000 9 H 2.912521 1.080033 1.805320 0.000000 10 C 3.715140 3.084582 2.978936 4.134010 0.000000 11 H 4.665245 4.134312 3.948616 5.196118 1.079988 12 H 3.039569 2.976993 2.673736 3.946194 1.082278 13 C 3.789749 2.478501 2.771269 3.474079 1.333362 14 H 4.796637 3.303415 3.674206 4.216748 2.120828 15 C 3.081144 1.333473 2.129125 2.127659 2.477876 16 H 3.458395 2.121135 3.101237 2.498772 3.302856 11 12 13 14 15 11 H 0.000000 12 H 1.806660 0.000000 13 C 2.127464 2.129645 0.000000 14 H 2.498620 3.101675 1.093144 0.000000 15 C 3.473536 2.770186 1.471191 2.165019 0.000000 16 H 4.216045 3.673741 2.165129 2.486530 1.093648 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 -2.617377 -0.602960 -0.219853 2 1 0 -1.954676 -1.263845 -0.763364 3 1 0 -3.505041 -1.099690 0.146852 4 6 0 -2.364099 0.685190 -0.025800 5 1 0 -3.023744 1.348866 0.516039 6 1 0 -1.473950 1.179575 -0.395534 7 6 0 1.137888 1.537592 0.437307 8 1 0 0.908549 1.258944 1.456439 9 1 0 0.994179 2.589556 0.239345 10 6 0 0.918133 -1.539151 0.434367 11 1 0 1.081695 -2.592929 0.605168 12 1 0 -0.012937 -1.176714 0.850389 13 6 0 1.775828 -0.762929 -0.228728 14 1 0 2.704948 -1.161962 -0.644026 15 6 0 1.563641 0.670661 -0.482104 16 1 0 1.796901 0.987783 -1.502442 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2228946 1.6908486 1.3044052 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 130.9532982217 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: "H:\Computational Lab Y3\Exercise 1\Reactants_jmol_wiki_opt_cl8614.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000546 0.000787 -0.000040 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) = 0.707443646242E-01 A.U. after 12 cycles NFock= 11 Conv=0.24D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022176 -0.000364436 0.000016645 2 1 -0.000057644 -0.000073445 -0.000141609 3 1 -0.000032925 -0.000024086 -0.000004677 4 6 -0.000043056 0.000414852 -0.000067841 5 1 -0.000022075 0.000024737 0.000037877 6 1 0.000184393 -0.000144913 0.000217228 7 6 -0.000132661 0.000009719 -0.000245936 8 1 -0.000105779 -0.000014257 0.000148085 9 1 0.000202441 0.000015970 0.000069416 10 6 0.000088611 0.000118850 0.000050348 11 1 -0.000000847 0.000028350 -0.000054987 12 1 -0.000169608 0.000035358 0.000065629 13 6 -0.000138253 0.000183925 0.000076107 14 1 0.000220539 -0.000071710 -0.000082101 15 6 -0.000039965 -0.000170799 -0.000048069 16 1 0.000024651 0.000031886 -0.000036113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414852 RMS 0.000130926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000389334 RMS 0.000083225 Search for a local minimum. Step number 29 out of a maximum of 86 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 23 25 26 27 28 29 DE= -1.81D-05 DEPred=-1.12D-05 R= 1.62D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 1.5931D+00 3.9478D-01 Trust test= 1.62D+00 RLast= 1.32D-01 DXMaxT set to 9.47D-01 ITU= 1 1 0 1 0 -1 1 0 0 -1 1 1 1 1 1 0 0 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00036 0.00071 0.00109 0.00614 0.00990 Eigenvalues --- 0.01389 0.01690 0.01942 0.02147 0.02275 Eigenvalues --- 0.02568 0.02606 0.02967 0.03428 0.03945 Eigenvalues --- 0.05479 0.08607 0.10807 0.12695 0.14646 Eigenvalues --- 0.14837 0.15559 0.15991 0.15996 0.16051 Eigenvalues --- 0.16121 0.16993 0.19539 0.30100 0.33277 Eigenvalues --- 0.34177 0.34334 0.34817 0.35724 0.35874 Eigenvalues --- 0.35936 0.36425 0.37523 0.41580 0.57857 Eigenvalues --- 0.64182 0.79702 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-1.34315227D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20625 0.06173 -0.15787 -0.11811 0.00800 Iteration 1 RMS(Cart)= 0.01368387 RMS(Int)= 0.00014400 Iteration 2 RMS(Cart)= 0.00012598 RMS(Int)= 0.00011433 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04523 0.00000 0.00002 -0.00001 0.00004 2.04527 R2 2.04332 0.00004 0.00087 -0.00027 0.00060 2.04391 R3 2.50782 0.00039 0.00043 0.00010 0.00055 2.50837 R4 5.90472 0.00001 0.00376 -0.01556 -0.01211 5.89261 R5 4.77400 0.00000 -0.03243 -0.02580 -0.05792 4.71607 R6 2.04334 0.00005 0.00079 -0.00024 0.00055 2.04389 R7 2.04709 0.00005 0.00003 0.00032 0.00035 2.04744 R8 5.22450 -0.00003 -0.00625 -0.01516 -0.02136 5.20314 R9 5.70447 -0.00005 -0.02128 -0.03824 -0.05956 5.64491 R10 2.04307 0.00020 -0.00046 0.00098 0.00052 2.04359 R11 2.04097 -0.00003 -0.00031 -0.00016 -0.00047 2.04050 R12 2.51990 -0.00001 0.00010 0.00000 0.00008 2.51998 R13 2.04088 -0.00004 0.00023 -0.00005 0.00018 2.04106 R14 2.04521 0.00017 -0.00090 0.00050 -0.00022 2.04499 R15 2.51969 0.00001 -0.00038 0.00027 -0.00011 2.51958 R16 2.06574 0.00025 -0.00002 0.00090 0.00088 2.06662 R17 2.78015 -0.00019 -0.00056 -0.00028 -0.00085 2.77929 R18 2.06670 0.00005 -0.00013 0.00004 -0.00009 2.06660 A1 1.97411 0.00001 -0.00020 0.00043 0.00023 1.97433 A2 2.15232 -0.00003 0.00021 -0.00069 -0.00047 2.15184 A3 2.15676 0.00003 -0.00001 0.00026 0.00025 2.15701 A4 2.00895 -0.00008 0.00103 0.00292 0.00380 2.01275 A5 1.69994 -0.00012 0.00446 0.00261 0.00728 1.70721 A6 2.15630 0.00002 -0.00014 0.00008 -0.00005 2.15625 A7 2.15305 -0.00004 0.00013 -0.00048 -0.00036 2.15270 A8 1.97383 0.00002 0.00001 0.00040 0.00041 1.97424 A9 2.39289 0.00012 0.00823 0.00387 0.01197 2.40486 A10 2.03885 0.00008 0.00676 0.00100 0.00770 2.04655 A11 1.51598 0.00015 0.00285 0.00546 0.00837 1.52435 A12 1.58053 0.00000 0.00534 0.00781 0.01301 1.59355 A13 1.97751 -0.00001 -0.00036 -0.00006 -0.00037 1.97713 A14 2.15329 0.00004 -0.00105 0.00085 -0.00016 2.15312 A15 2.15237 -0.00003 0.00140 -0.00080 0.00053 2.15290 A16 1.86067 -0.00004 0.00447 -0.00137 0.00297 1.86364 A17 1.92783 0.00005 0.01035 0.00618 0.01632 1.94415 A18 1.97823 -0.00001 0.00076 0.00004 0.00085 1.97908 A19 2.15227 -0.00008 -0.00054 -0.00080 -0.00155 2.15072 A20 2.15268 0.00010 -0.00021 0.00076 0.00070 2.15338 A21 2.12136 0.00000 -0.00075 0.00022 -0.00046 2.12089 A22 2.16536 0.00002 0.00121 -0.00010 0.00097 2.16633 A23 1.99639 -0.00003 -0.00045 -0.00011 -0.00049 1.99589 A24 2.16617 -0.00008 -0.00072 -0.00076 -0.00152 2.16465 A25 2.12099 0.00003 0.00015 0.00016 0.00034 2.12132 A26 1.99597 0.00006 0.00055 0.00058 0.00115 1.99712 D1 -2.09627 -0.00006 -0.00712 -0.00268 -0.00972 -2.10599 D2 -2.00009 -0.00006 -0.00767 -0.00321 -0.01106 -2.01115 D3 1.04612 -0.00006 -0.00684 -0.00331 -0.01007 1.03605 D4 1.14230 -0.00006 -0.00739 -0.00384 -0.01141 1.13089 D5 3.14094 -0.00002 -0.00063 0.00111 0.00046 3.14140 D6 0.00009 -0.00007 0.00031 0.00066 0.00090 0.00099 D7 0.00023 -0.00002 -0.00032 0.00042 0.00008 0.00031 D8 -3.14062 -0.00007 0.00062 -0.00004 0.00052 -3.14011 D9 2.16785 0.00001 -0.00227 -0.00097 -0.00346 2.16439 D10 -1.73639 -0.00010 0.00866 0.00187 0.01079 -1.72560 D11 -1.47779 0.00001 -0.00246 0.00112 -0.00131 -1.47910 D12 -1.59464 -0.00001 -0.00372 -0.00030 -0.00401 -1.59865 D13 1.66447 -0.00003 -0.00161 0.00071 -0.00091 1.66356 D14 1.54762 -0.00006 -0.00287 -0.00071 -0.00361 1.54401 D15 -2.27084 -0.00002 -0.00119 -0.00175 -0.00283 -2.27367 D16 1.85959 0.00002 -0.00209 -0.00035 -0.00259 1.85700 D17 -1.63908 0.00003 0.00460 0.00868 0.01335 -1.62573 D18 1.51552 0.00009 0.00569 0.01039 0.01610 1.53162 D19 -0.00171 -0.00003 -0.00178 -0.00180 -0.00352 -0.00523 D20 -3.13031 0.00002 -0.00068 -0.00010 -0.00076 -3.13107 D21 3.13251 -0.00014 -0.00226 -0.00302 -0.00523 3.12729 D22 0.00392 -0.00009 -0.00116 -0.00131 -0.00247 0.00145 D23 -2.22380 0.00007 -0.01560 -0.00396 -0.01981 -2.24361 D24 0.90365 0.00007 -0.01497 -0.00333 -0.01859 0.88505 D25 0.00336 -0.00002 0.00178 0.00005 0.00182 0.00519 D26 3.13081 -0.00002 0.00240 0.00067 0.00304 3.13385 D27 -3.13279 0.00000 0.00155 -0.00035 0.00144 -3.13135 D28 -0.00534 0.00000 0.00218 0.00028 0.00265 -0.00270 D29 0.78754 0.00004 0.01147 -0.00468 0.00679 0.79433 D30 -2.36621 -0.00001 0.01045 -0.00628 0.00421 -2.36201 D31 -2.36728 0.00004 0.01206 -0.00410 0.00792 -2.35936 D32 0.76214 -0.00001 0.01103 -0.00570 0.00534 0.76748 Item Value Threshold Converged? Maximum Force 0.000389 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.060089 0.001800 NO RMS Displacement 0.013654 0.001200 NO Predicted change in Energy=-4.930175D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.577604 -0.672567 -0.515383 2 1 0 -1.837730 -1.304010 -0.989998 3 1 0 -3.488510 -1.199589 -0.265705 4 6 0 -2.383662 0.616871 -0.267080 5 1 0 -3.120122 1.251634 0.206753 6 1 0 -1.469909 1.141173 -0.520156 7 6 0 1.014316 1.561860 0.590147 8 1 0 0.664413 1.255993 1.566613 9 1 0 0.868061 2.613660 0.394550 10 6 0 0.889157 -1.519987 0.506941 11 1 0 1.065516 -2.570834 0.683558 12 1 0 -0.101046 -1.195483 0.798959 13 6 0 1.801265 -0.705232 -0.024030 14 1 0 2.790446 -1.068024 -0.317088 15 6 0 1.579166 0.725643 -0.281601 16 1 0 1.931420 1.069350 -1.258200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082310 0.000000 3 H 1.081592 1.805707 0.000000 4 C 1.327372 2.123779 2.126080 0.000000 5 H 2.125642 3.099687 2.523374 1.081579 0.000000 6 H 2.125244 2.516935 3.101396 1.083460 1.806599 7 C 4.372270 4.340995 5.351030 3.629614 4.163749 8 H 4.308680 4.398931 5.160818 3.614093 4.021436 9 H 4.847667 4.958469 5.827222 3.872806 4.218529 10 C 3.712371 3.118234 4.456860 3.984547 4.883268 11 H 4.279392 3.582523 4.849800 4.791869 5.688424 12 H 2.852065 2.495639 3.550836 3.103450 3.931146 13 C 4.406471 3.812337 5.318319 4.395526 5.301192 14 H 5.386248 4.682789 6.280544 5.441762 6.371031 15 C 4.391854 4.036892 5.421080 3.964348 4.753785 16 H 4.890536 4.462203 5.958923 4.450505 5.262831 6 7 8 9 10 6 H 0.000000 7 C 2.753385 0.000000 8 H 2.987160 1.081421 0.000000 9 H 2.910500 1.079784 1.805121 0.000000 10 C 3.701607 3.085509 2.979845 4.135229 0.000000 11 H 4.653634 4.134067 3.947819 5.196296 1.080081 12 H 3.012277 2.981707 2.680477 3.951239 1.082164 13 C 3.788923 2.477137 2.769292 3.472913 1.333303 14 H 4.803376 3.300607 3.670068 4.213881 2.120895 15 C 3.086493 1.333514 2.129305 2.127783 2.478057 16 H 3.481222 2.121328 3.101565 2.499442 3.302530 11 12 13 14 15 11 H 0.000000 12 H 1.807145 0.000000 13 C 2.126612 2.129893 0.000000 14 H 2.497021 3.102021 1.093609 0.000000 15 C 3.473058 2.771543 1.470739 2.164648 0.000000 16 H 4.215585 3.673185 2.165469 2.488370 1.093600 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 -2.622382 -0.599806 -0.221867 2 1 0 -1.959238 -1.262767 -0.762346 3 1 0 -3.515155 -1.092955 0.138133 4 6 0 -2.363470 0.686858 -0.023431 5 1 0 -3.023210 1.353013 0.515824 6 1 0 -1.468328 1.177138 -0.387067 7 6 0 1.135623 1.537138 0.432058 8 1 0 0.887714 1.259601 1.447432 9 1 0 1.000032 2.589541 0.232070 10 6 0 0.909781 -1.540091 0.427277 11 1 0 1.073189 -2.592836 0.605049 12 1 0 -0.031554 -1.179004 0.820446 13 6 0 1.781016 -0.764311 -0.218333 14 1 0 2.720075 -1.163647 -0.611628 15 6 0 1.574528 0.668273 -0.479368 16 1 0 1.825890 0.983548 -1.495921 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2363881 1.6879032 1.3015282 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 130.9521255140 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: "H:\Computational Lab Y3\Exercise 1\Reactants_jmol_wiki_opt_cl8614.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000138 0.000933 0.000728 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) = 0.707383754949E-01 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014318 -0.000032900 0.000147931 2 1 -0.000118411 -0.000083500 -0.000176571 3 1 0.000119988 0.000087133 -0.000040420 4 6 -0.000171551 0.000107195 -0.000120510 5 1 0.000097084 -0.000072423 -0.000044119 6 1 0.000089898 -0.000171178 0.000252681 7 6 -0.000091362 -0.000034691 -0.000115181 8 1 -0.000052096 0.000003790 0.000044132 9 1 0.000095949 0.000098299 -0.000022939 10 6 0.000216923 0.000015593 0.000039326 11 1 -0.000125369 0.000009798 -0.000065596 12 1 -0.000162943 0.000062683 0.000132963 13 6 0.000096280 -0.000138749 -0.000048070 14 1 0.000067541 -0.000012057 -0.000019052 15 6 -0.000063293 0.000156626 0.000079338 16 1 0.000015682 0.000004378 -0.000043911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252681 RMS 0.000102996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000207465 RMS 0.000061859 Search for a local minimum. Step number 30 out of a maximum of 86 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 23 25 26 27 28 29 30 DE= -5.99D-06 DEPred=-4.93D-06 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 1.5931D+00 3.0484D-01 Trust test= 1.21D+00 RLast= 1.02D-01 DXMaxT set to 9.47D-01 ITU= 1 1 1 0 1 0 -1 1 0 0 -1 1 1 1 1 1 0 0 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00032 0.00068 0.00109 0.00545 0.00981 Eigenvalues --- 0.01375 0.01674 0.02004 0.02165 0.02356 Eigenvalues --- 0.02566 0.02627 0.02959 0.03398 0.03919 Eigenvalues --- 0.05474 0.07850 0.10809 0.12629 0.14580 Eigenvalues --- 0.14839 0.15540 0.15993 0.16012 0.16062 Eigenvalues --- 0.16127 0.17164 0.19990 0.30677 0.33520 Eigenvalues --- 0.34168 0.34289 0.34769 0.35564 0.35870 Eigenvalues --- 0.35934 0.36566 0.37920 0.43290 0.57925 Eigenvalues --- 0.64647 0.82393 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-7.09137607D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.52076 -0.54431 -0.04953 0.04672 0.02635 Iteration 1 RMS(Cart)= 0.00701923 RMS(Int)= 0.00002766 Iteration 2 RMS(Cart)= 0.00003080 RMS(Int)= 0.00001746 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001746 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04527 0.00000 0.00002 -0.00008 -0.00007 2.04520 R2 2.04391 -0.00015 0.00008 -0.00016 -0.00008 2.04383 R3 2.50837 -0.00005 0.00014 0.00006 0.00019 2.50856 R4 5.89261 0.00001 -0.00914 0.00168 -0.00743 5.88518 R5 4.71607 0.00004 -0.02076 -0.00441 -0.02519 4.69088 R6 2.04389 -0.00013 0.00008 -0.00011 -0.00004 2.04385 R7 2.04744 -0.00004 0.00018 -0.00012 0.00007 2.04751 R8 5.20314 -0.00001 -0.00996 -0.00398 -0.01393 5.18921 R9 5.64491 -0.00004 -0.02683 -0.01046 -0.03731 5.60760 R10 2.04359 0.00009 0.00041 -0.00001 0.00041 2.04400 R11 2.04050 0.00009 -0.00019 0.00024 0.00005 2.04054 R12 2.51998 -0.00002 0.00004 0.00002 0.00007 2.52004 R13 2.04106 -0.00004 0.00004 -0.00008 -0.00003 2.04103 R14 2.04499 0.00021 -0.00001 0.00019 0.00016 2.04515 R15 2.51958 0.00009 0.00006 -0.00017 -0.00012 2.51946 R16 2.06662 0.00007 0.00044 0.00004 0.00048 2.06710 R17 2.77929 0.00015 -0.00025 0.00018 -0.00008 2.77922 R18 2.06660 0.00005 -0.00005 0.00009 0.00004 2.06664 A1 1.97433 0.00000 0.00025 0.00007 0.00031 1.97465 A2 2.15184 0.00003 -0.00046 -0.00005 -0.00051 2.15133 A3 2.15701 -0.00002 0.00021 -0.00002 0.00020 2.15721 A4 2.01275 -0.00005 0.00187 -0.00026 0.00163 2.01438 A5 1.70721 -0.00010 0.00245 0.00033 0.00275 1.70997 A6 2.15625 0.00001 0.00008 0.00009 0.00017 2.15642 A7 2.15270 0.00000 -0.00038 -0.00005 -0.00043 2.15227 A8 1.97424 -0.00001 0.00030 -0.00004 0.00026 1.97450 A9 2.40486 0.00013 0.00343 0.00338 0.00682 2.41168 A10 2.04655 0.00012 0.00146 0.00258 0.00406 2.05061 A11 1.52435 0.00009 0.00419 0.00176 0.00594 1.53029 A12 1.59355 -0.00002 0.00536 0.00187 0.00724 1.60079 A13 1.97713 0.00002 -0.00017 0.00011 -0.00004 1.97709 A14 2.15312 0.00002 0.00019 0.00013 0.00033 2.15346 A15 2.15290 -0.00004 -0.00003 -0.00023 -0.00030 2.15260 A16 1.86364 -0.00012 0.00013 -0.00089 -0.00074 1.86290 A17 1.94415 0.00003 0.00501 0.00317 0.00820 1.95235 A18 1.97908 -0.00006 0.00022 -0.00004 0.00017 1.97924 A19 2.15072 0.00004 -0.00056 0.00019 -0.00034 2.15038 A20 2.15338 0.00002 0.00035 -0.00015 0.00017 2.15355 A21 2.12089 0.00005 -0.00016 0.00000 -0.00016 2.12073 A22 2.16633 -0.00007 0.00045 -0.00010 0.00036 2.16670 A23 1.99589 0.00003 -0.00029 0.00010 -0.00019 1.99570 A24 2.16465 0.00005 -0.00050 0.00043 -0.00008 2.16457 A25 2.12132 -0.00002 0.00009 -0.00022 -0.00013 2.12119 A26 1.99712 -0.00004 0.00040 -0.00019 0.00020 1.99732 D1 -2.10599 -0.00005 -0.00249 -0.00344 -0.00593 -2.11192 D2 -2.01115 -0.00005 -0.00301 -0.00385 -0.00684 -2.01799 D3 1.03605 -0.00003 -0.00276 -0.00296 -0.00572 1.03033 D4 1.13089 -0.00003 -0.00328 -0.00337 -0.00663 1.12426 D5 3.14140 -0.00005 0.00040 -0.00035 0.00005 3.14145 D6 0.00099 -0.00008 0.00040 -0.00007 0.00034 0.00133 D7 0.00031 -0.00002 0.00010 0.00018 0.00028 0.00059 D8 -3.14011 -0.00005 0.00011 0.00046 0.00058 -3.13953 D9 2.16439 -0.00001 -0.00117 -0.00006 -0.00120 2.16319 D10 -1.72560 -0.00003 0.00270 0.00214 0.00482 -1.72078 D11 -1.47910 -0.00002 -0.00002 -0.00225 -0.00227 -1.48137 D12 -1.59865 -0.00004 -0.00092 -0.00246 -0.00338 -1.60204 D13 1.66356 -0.00004 -0.00001 -0.00199 -0.00201 1.66156 D14 1.54401 -0.00006 -0.00092 -0.00221 -0.00312 1.54089 D15 -2.27367 -0.00004 -0.00072 0.00019 -0.00047 -2.27414 D16 1.85700 0.00000 -0.00040 0.00051 0.00006 1.85706 D17 -1.62573 0.00006 0.00622 0.00317 0.00935 -1.61638 D18 1.53162 0.00005 0.00741 0.00244 0.00983 1.54145 D19 -0.00523 0.00001 -0.00153 0.00012 -0.00140 -0.00663 D20 -3.13107 0.00000 -0.00033 -0.00061 -0.00092 -3.13199 D21 3.12729 -0.00004 -0.00234 -0.00017 -0.00251 3.12477 D22 0.00145 -0.00005 -0.00114 -0.00090 -0.00203 -0.00058 D23 -2.24361 0.00007 -0.00505 -0.00268 -0.00770 -2.25131 D24 0.88505 0.00006 -0.00449 -0.00258 -0.00704 0.87802 D25 0.00519 -0.00005 0.00054 -0.00022 0.00032 0.00551 D26 3.13385 -0.00005 0.00109 -0.00012 0.00099 3.13483 D27 -3.13135 -0.00003 0.00029 -0.00053 -0.00026 -3.13162 D28 -0.00270 -0.00003 0.00085 -0.00043 0.00040 -0.00229 D29 0.79433 0.00000 -0.00121 0.00090 -0.00030 0.79403 D30 -2.36201 0.00001 -0.00234 0.00159 -0.00075 -2.36276 D31 -2.35936 -0.00001 -0.00069 0.00100 0.00032 -2.35904 D32 0.76748 0.00000 -0.00181 0.00168 -0.00013 0.76735 Item Value Threshold Converged? Maximum Force 0.000207 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.025628 0.001800 NO RMS Displacement 0.007010 0.001200 NO Predicted change in Energy=-1.744509D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.579900 -0.673733 -0.512266 2 1 0 -1.840259 -1.305623 -0.986571 3 1 0 -3.492371 -1.199238 -0.265300 4 6 0 -2.383539 0.614985 -0.261596 5 1 0 -3.119290 1.250757 0.211938 6 1 0 -1.468094 1.137353 -0.512701 7 6 0 1.012489 1.562800 0.585613 8 1 0 0.653157 1.256967 1.558901 9 1 0 0.870403 2.615113 0.389566 10 6 0 0.887251 -1.519159 0.501374 11 1 0 1.062724 -2.569811 0.679916 12 1 0 -0.105411 -1.194796 0.785397 13 6 0 1.803559 -0.704488 -0.022293 14 1 0 2.795360 -1.067489 -0.307068 15 6 0 1.584175 0.726451 -0.281596 16 1 0 1.944923 1.070371 -1.255035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082275 0.000000 3 H 1.081550 1.805830 0.000000 4 C 1.327474 2.123553 2.126247 0.000000 5 H 2.125811 3.099584 2.523771 1.081559 0.000000 6 H 2.125123 2.516186 3.101380 1.083495 1.806767 7 C 4.371805 4.340252 5.352258 3.626172 4.160361 8 H 4.297673 4.389011 5.152287 3.598315 4.005710 9 H 4.851227 4.961211 5.831974 3.874618 4.220269 10 C 3.709899 3.114304 4.457716 3.979291 4.879404 11 H 4.276111 3.578081 4.849825 4.786031 5.683748 12 H 2.842276 2.482307 3.546193 3.092145 3.923397 13 C 4.410866 3.816885 5.324538 4.396597 5.302103 14 H 5.393567 4.691204 6.289250 5.445528 6.373908 15 C 4.399232 4.043892 5.429536 3.969329 4.758261 16 H 4.905877 4.477167 5.974518 4.464289 5.275490 6 7 8 9 10 6 H 0.000000 7 C 2.746014 0.000000 8 H 2.967415 1.081639 0.000000 9 H 2.909713 1.079808 1.805298 0.000000 10 C 3.692297 3.085653 2.979939 4.135818 0.000000 11 H 4.644400 4.133992 3.947732 5.196608 1.080064 12 H 2.996812 2.982272 2.680461 3.952758 1.082247 13 C 3.786370 2.477082 2.769640 3.472774 1.333242 14 H 4.804233 3.300594 3.670690 4.213349 2.120957 15 C 3.088462 1.333550 2.129711 2.127668 2.478207 16 H 3.493456 2.121298 3.101888 2.499106 3.302924 11 12 13 14 15 11 H 0.000000 12 H 1.807301 0.000000 13 C 2.126350 2.130007 0.000000 14 H 2.496625 3.102282 1.093862 0.000000 15 C 3.473005 2.772068 1.470699 2.164679 0.000000 16 H 4.215832 3.673991 2.165586 2.488439 1.093619 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 -2.624862 -0.597640 -0.223016 2 1 0 -1.961791 -1.262086 -0.761688 3 1 0 -3.520714 -1.087997 0.133005 4 6 0 -2.362043 0.688016 -0.022516 5 1 0 -3.021213 1.356198 0.514883 6 1 0 -1.463789 1.175067 -0.382908 7 6 0 1.134343 1.536770 0.429171 8 1 0 0.874530 1.260242 1.442073 9 1 0 1.004553 2.589630 0.227609 10 6 0 0.904427 -1.540301 0.424181 11 1 0 1.065519 -2.592922 0.604670 12 1 0 -0.040486 -1.178067 0.807828 13 6 0 1.782780 -0.765974 -0.213353 14 1 0 2.725547 -1.166801 -0.596838 15 6 0 1.581084 0.666709 -0.477346 16 1 0 1.843477 0.981248 -1.491358 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2435070 1.6870350 1.3004628 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 130.9576853224 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: "H:\Computational Lab Y3\Exercise 1\Reactants_jmol_wiki_opt_cl8614.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000155 0.000541 0.000548 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.707352369128E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002227 0.000129785 0.000163552 2 1 -0.000131614 -0.000129396 -0.000198990 3 1 0.000120637 0.000083701 -0.000025638 4 6 -0.000191145 -0.000022093 -0.000160701 5 1 0.000099268 -0.000077766 -0.000047693 6 1 0.000074769 -0.000148605 0.000268009 7 6 -0.000043840 -0.000037045 -0.000043098 8 1 0.000008723 0.000017172 -0.000065086 9 1 0.000029775 0.000080807 -0.000033304 10 6 0.000180902 -0.000002134 0.000095640 11 1 -0.000156067 -0.000016005 -0.000073804 12 1 -0.000119193 0.000051066 0.000123953 13 6 0.000223849 -0.000135411 -0.000098955 14 1 -0.000037603 0.000026216 -0.000001536 15 6 -0.000092734 0.000185894 0.000125167 16 1 0.000032047 -0.000006185 -0.000027514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000268009 RMS 0.000110245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000175374 RMS 0.000066239 Search for a local minimum. Step number 31 out of a maximum of 86 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 23 25 26 27 28 29 30 31 DE= -3.14D-06 DEPred=-1.74D-06 R= 1.80D+00 TightC=F SS= 1.41D+00 RLast= 5.50D-02 DXNew= 1.5931D+00 1.6512D-01 Trust test= 1.80D+00 RLast= 5.50D-02 DXMaxT set to 9.47D-01 ITU= 1 1 1 1 0 1 0 -1 1 0 0 -1 1 1 1 1 1 0 0 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00029 0.00063 0.00111 0.00370 0.00983 Eigenvalues --- 0.01294 0.01664 0.02055 0.02180 0.02367 Eigenvalues --- 0.02566 0.02627 0.02930 0.03386 0.04030 Eigenvalues --- 0.05404 0.06160 0.10560 0.12679 0.14478 Eigenvalues --- 0.14823 0.15527 0.15992 0.16020 0.16068 Eigenvalues --- 0.16143 0.17171 0.19901 0.30004 0.33933 Eigenvalues --- 0.34157 0.34607 0.35145 0.35867 0.35930 Eigenvalues --- 0.36199 0.36740 0.37059 0.42098 0.57952 Eigenvalues --- 0.65327 0.84153 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-9.63205876D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.08289 -2.30749 0.21354 0.00656 0.00451 Iteration 1 RMS(Cart)= 0.01412818 RMS(Int)= 0.00009627 Iteration 2 RMS(Cart)= 0.00012114 RMS(Int)= 0.00003955 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003955 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04520 0.00002 -0.00015 0.00006 -0.00009 2.04512 R2 2.04383 -0.00015 -0.00033 -0.00001 -0.00034 2.04350 R3 2.50856 -0.00018 0.00026 0.00002 0.00031 2.50887 R4 5.88518 0.00002 -0.01228 0.00808 -0.00428 5.88090 R5 4.69088 0.00006 -0.03872 0.00206 -0.03658 4.65430 R6 2.04385 -0.00013 -0.00023 -0.00003 -0.00026 2.04359 R7 2.04751 -0.00004 0.00006 0.00006 0.00013 2.04764 R8 5.18921 0.00000 -0.02375 -0.00320 -0.02689 5.16233 R9 5.60760 -0.00004 -0.06338 -0.01005 -0.07348 5.53413 R10 2.04400 -0.00003 0.00074 -0.00019 0.00056 2.04457 R11 2.04054 0.00008 0.00022 0.00004 0.00026 2.04080 R12 2.52004 -0.00006 0.00012 -0.00015 -0.00004 2.52001 R13 2.04103 -0.00002 -0.00011 -0.00001 -0.00012 2.04090 R14 2.04515 0.00017 0.00042 0.00009 0.00055 2.04570 R15 2.51946 0.00016 -0.00020 0.00016 -0.00006 2.51940 R16 2.06710 -0.00004 0.00079 -0.00014 0.00065 2.06775 R17 2.77922 0.00016 0.00007 -0.00017 -0.00012 2.77910 R18 2.06664 0.00003 0.00010 0.00005 0.00015 2.06680 A1 1.97465 -0.00001 0.00061 0.00005 0.00065 1.97530 A2 2.15133 0.00004 -0.00097 -0.00005 -0.00100 2.15033 A3 2.15721 -0.00004 0.00036 0.00000 0.00035 2.15755 A4 2.01438 -0.00006 0.00247 -0.00153 0.00095 2.01533 A5 1.70997 -0.00011 0.00402 -0.00049 0.00355 1.71351 A6 2.15642 -0.00001 0.00038 0.00000 0.00036 2.15677 A7 2.15227 0.00002 -0.00084 0.00002 -0.00078 2.15149 A8 1.97450 -0.00002 0.00046 -0.00002 0.00042 1.97492 A9 2.41168 0.00013 0.01146 0.00503 0.01647 2.42815 A10 2.05061 0.00013 0.00674 0.00412 0.01089 2.06150 A11 1.53029 0.00006 0.01035 0.00290 0.01326 1.54355 A12 1.60079 -0.00002 0.01201 0.00103 0.01304 1.61383 A13 1.97709 0.00003 0.00000 0.00006 0.00011 1.97720 A14 2.15346 -0.00001 0.00073 -0.00008 0.00069 2.15414 A15 2.15260 -0.00001 -0.00075 0.00002 -0.00081 2.15179 A16 1.86290 -0.00015 -0.00221 -0.00194 -0.00416 1.85873 A17 1.95235 0.00003 0.01330 0.00342 0.01666 1.96901 A18 1.97924 -0.00007 0.00015 -0.00016 -0.00002 1.97923 A19 2.15038 0.00007 -0.00038 0.00029 -0.00010 2.15028 A20 2.15355 0.00000 0.00023 -0.00013 0.00012 2.15367 A21 2.12073 0.00006 -0.00018 0.00020 0.00005 2.12078 A22 2.16670 -0.00008 0.00045 -0.00003 0.00036 2.16706 A23 1.99570 0.00003 -0.00026 -0.00018 -0.00041 1.99529 A24 2.16457 0.00007 0.00016 0.00013 0.00026 2.16484 A25 2.12119 -0.00001 -0.00032 0.00007 -0.00024 2.12095 A26 1.99732 -0.00006 0.00016 -0.00020 -0.00003 1.99729 D1 -2.11192 -0.00004 -0.01009 -0.00461 -0.01466 -2.12658 D2 -2.01799 -0.00004 -0.01171 -0.00507 -0.01682 -2.03481 D3 1.03033 -0.00003 -0.00956 -0.00523 -0.01474 1.01559 D4 1.12426 -0.00003 -0.01118 -0.00569 -0.01690 1.10736 D5 3.14145 -0.00004 -0.00001 0.00046 0.00044 -3.14129 D6 0.00133 -0.00008 0.00048 0.00026 0.00073 0.00207 D7 0.00059 -0.00003 0.00058 -0.00023 0.00035 0.00094 D8 -3.13953 -0.00006 0.00106 -0.00042 0.00064 -3.13889 D9 2.16319 0.00000 -0.00179 0.00106 -0.00072 2.16248 D10 -1.72078 -0.00001 0.00744 0.00269 0.01017 -1.71061 D11 -1.48137 -0.00002 -0.00447 -0.00511 -0.00960 -1.49097 D12 -1.60204 -0.00002 -0.00614 -0.00458 -0.01073 -1.61277 D13 1.66156 -0.00005 -0.00404 -0.00528 -0.00933 1.65222 D14 1.54089 -0.00005 -0.00570 -0.00475 -0.01046 1.53043 D15 -2.27414 -0.00003 -0.00029 0.00233 0.00218 -2.27196 D16 1.85706 -0.00002 0.00076 0.00231 0.00293 1.85999 D17 -1.61638 0.00006 0.01628 0.00356 0.01982 -1.59656 D18 1.54145 0.00004 0.01663 0.00361 0.02021 1.56167 D19 -0.00663 0.00002 -0.00210 -0.00019 -0.00226 -0.00889 D20 -3.13199 0.00001 -0.00176 -0.00014 -0.00186 -3.13385 D21 3.12477 0.00001 -0.00400 -0.00059 -0.00459 3.12018 D22 -0.00058 -0.00001 -0.00366 -0.00054 -0.00419 -0.00478 D23 -2.25131 0.00007 -0.01149 -0.00185 -0.01341 -2.26472 D24 0.87802 0.00006 -0.01037 -0.00213 -0.01257 0.86544 D25 0.00551 -0.00005 0.00024 -0.00063 -0.00037 0.00514 D26 3.13483 -0.00007 0.00137 -0.00091 0.00046 3.13530 D27 -3.13162 -0.00001 -0.00089 0.00000 -0.00084 -3.13246 D28 -0.00229 -0.00003 0.00023 -0.00029 -0.00001 -0.00230 D29 0.79403 0.00000 -0.00206 0.00144 -0.00062 0.79341 D30 -2.36276 0.00001 -0.00239 0.00139 -0.00099 -2.36375 D31 -2.35904 -0.00001 -0.00101 0.00118 0.00017 -2.35887 D32 0.76735 0.00000 -0.00134 0.00113 -0.00020 0.76715 Item Value Threshold Converged? Maximum Force 0.000175 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.050009 0.001800 NO RMS Displacement 0.014082 0.001200 NO Predicted change in Energy=-4.018544D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.587134 -0.676944 -0.507779 2 1 0 -1.849298 -1.310778 -0.982197 3 1 0 -3.503722 -1.197662 -0.266774 4 6 0 -2.383058 0.609431 -0.250467 5 1 0 -3.115841 1.248112 0.223444 6 1 0 -1.463052 1.126239 -0.496657 7 6 0 1.010184 1.565612 0.576984 8 1 0 0.633082 1.260414 1.544061 9 1 0 0.876276 2.618880 0.379553 10 6 0 0.884150 -1.516617 0.491125 11 1 0 1.056477 -2.567249 0.672439 12 1 0 -0.112770 -1.191706 0.760331 13 6 0 1.808735 -0.702457 -0.018513 14 1 0 2.805068 -1.065935 -0.287757 15 6 0 1.594691 0.728647 -0.281004 16 1 0 1.971386 1.072471 -1.248510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082229 0.000000 3 H 1.081371 1.806029 0.000000 4 C 1.327636 2.123094 2.126437 0.000000 5 H 2.126043 3.099293 2.524396 1.081423 0.000000 6 H 2.124889 2.514753 3.101240 1.083565 1.806962 7 C 4.375667 4.345262 5.359380 3.621195 4.153297 8 H 4.281728 4.376667 5.141440 3.569484 3.974745 9 H 4.862615 4.972457 5.845349 3.880473 4.223786 10 C 3.708459 3.112039 4.464254 3.967958 4.869836 11 H 4.271073 3.572123 4.853174 4.772154 5.671579 12 H 2.827642 2.462947 3.543097 3.069205 3.906327 13 C 4.423087 3.831442 5.341260 4.398408 5.302331 14 H 5.410690 4.712252 6.310199 5.452054 6.377562 15 C 4.417553 4.063495 5.450200 3.979653 4.765860 16 H 4.938546 4.510923 6.007838 4.491290 5.298809 6 7 8 9 10 6 H 0.000000 7 C 2.731785 0.000000 8 H 2.928533 1.081937 0.000000 9 H 2.910013 1.079946 1.805727 0.000000 10 C 3.670116 3.085999 2.980538 4.137009 0.000000 11 H 4.621326 4.134222 3.948416 5.197517 1.080000 12 H 2.962456 2.982858 2.680190 3.955220 1.082537 13 C 3.778537 2.477184 2.770679 3.472638 1.333209 14 H 4.802719 3.300671 3.672190 4.212292 2.121249 15 C 3.091016 1.333530 2.130335 2.127307 2.478359 16 H 3.516182 2.121209 3.102391 2.498246 3.303300 11 12 13 14 15 11 H 0.000000 12 H 1.807479 0.000000 13 C 2.126207 2.130292 0.000000 14 H 2.496696 3.102915 1.094206 0.000000 15 C 3.472990 2.772644 1.470638 2.164621 0.000000 16 H 4.216001 3.675002 2.165575 2.488143 1.093701 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 -2.633476 -0.591416 -0.225603 2 1 0 -1.972932 -1.260722 -0.761261 3 1 0 -3.536784 -1.073327 0.122476 4 6 0 -2.358403 0.691012 -0.019862 5 1 0 -3.013810 1.364966 0.514651 6 1 0 -1.452386 1.168796 -0.373371 7 6 0 1.134950 1.535841 0.422631 8 1 0 0.852582 1.262576 1.430690 9 1 0 1.017602 2.589555 0.217205 10 6 0 0.893039 -1.540659 0.418837 11 1 0 1.046939 -2.593458 0.604117 12 1 0 -0.057591 -1.174172 0.784730 13 6 0 1.785919 -0.770771 -0.203644 14 1 0 2.734615 -1.175771 -0.568658 15 6 0 1.595190 0.662234 -0.473634 16 1 0 1.878455 0.974100 -1.482933 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2580587 1.6833957 1.2973636 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 130.9552417703 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: "H:\Computational Lab Y3\Exercise 1\Reactants_jmol_wiki_opt_cl8614.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000485 0.000950 0.001545 Ang= 0.22 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) = 0.707282016610E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000094545 0.000402490 0.000205522 2 1 -0.000169166 -0.000210158 -0.000246978 3 1 0.000073785 0.000049750 -0.000003515 4 6 -0.000183901 -0.000245012 -0.000234642 5 1 0.000063261 -0.000056402 -0.000039466 6 1 0.000046438 -0.000102450 0.000281963 7 6 0.000037363 0.000062453 0.000109789 8 1 0.000107509 0.000036530 -0.000217639 9 1 -0.000104305 0.000015984 -0.000034528 10 6 0.000096478 0.000042866 0.000144907 11 1 -0.000163207 -0.000049057 -0.000071668 12 1 0.000014939 0.000015420 0.000086175 13 6 0.000316491 -0.000179380 -0.000118150 14 1 -0.000199221 0.000057290 0.000019196 15 6 -0.000097300 0.000168951 0.000102758 16 1 0.000066291 -0.000009275 0.000016277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000402490 RMS 0.000145187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000351580 RMS 0.000082807 Search for a local minimum. Step number 32 out of a maximum of 86 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 23 26 27 28 29 30 31 32 DE= -7.04D-06 DEPred=-4.02D-06 R= 1.75D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 1.5931D+00 3.1806D-01 Trust test= 1.75D+00 RLast= 1.06D-01 DXMaxT set to 9.47D-01 ITU= 1 1 1 1 1 0 1 0 -1 1 0 0 -1 1 1 1 1 1 0 0 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00028 0.00058 0.00115 0.00243 0.01000 Eigenvalues --- 0.01222 0.01668 0.02056 0.02132 0.02293 Eigenvalues --- 0.02566 0.02599 0.02928 0.03356 0.04171 Eigenvalues --- 0.05194 0.05563 0.10893 0.12834 0.14414 Eigenvalues --- 0.14824 0.15503 0.15991 0.16050 0.16059 Eigenvalues --- 0.16108 0.17146 0.19672 0.29347 0.33680 Eigenvalues --- 0.34203 0.34529 0.35144 0.35866 0.35930 Eigenvalues --- 0.36215 0.36550 0.40558 0.41769 0.57515 Eigenvalues --- 0.65344 0.83429 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-1.33618280D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.01115 -3.50117 1.24305 0.24052 0.00645 Iteration 1 RMS(Cart)= 0.01940685 RMS(Int)= 0.00022562 Iteration 2 RMS(Cart)= 0.00022735 RMS(Int)= 0.00006602 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006602 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04512 0.00006 -0.00009 -0.00010 -0.00020 2.04491 R2 2.04350 -0.00009 -0.00071 0.00013 -0.00059 2.04291 R3 2.50887 -0.00035 0.00020 0.00003 0.00029 2.50916 R4 5.88090 0.00002 0.00580 0.01609 0.02178 5.90268 R5 4.65430 0.00009 -0.02174 0.00801 -0.01370 4.64060 R6 2.04359 -0.00009 -0.00060 0.00011 -0.00049 2.04311 R7 2.04764 -0.00002 0.00008 -0.00003 0.00013 2.04777 R8 5.16233 0.00002 -0.02788 -0.00199 -0.02977 5.13255 R9 5.53413 -0.00004 -0.07712 -0.00982 -0.08697 5.44716 R10 2.04457 -0.00020 0.00039 0.00000 0.00042 2.04499 R11 2.04080 0.00003 0.00058 -0.00009 0.00049 2.04129 R12 2.52001 -0.00003 -0.00020 0.00015 -0.00007 2.51994 R13 2.04090 0.00001 -0.00024 -0.00007 -0.00031 2.04059 R14 2.04570 0.00003 0.00094 -0.00008 0.00088 2.04658 R15 2.51940 0.00016 0.00007 -0.00025 -0.00025 2.51915 R16 2.06775 -0.00021 0.00038 0.00006 0.00044 2.06819 R17 2.77910 0.00020 0.00010 0.00002 0.00008 2.77919 R18 2.06680 0.00001 0.00028 0.00010 0.00038 2.06718 A1 1.97530 -0.00003 0.00077 -0.00012 0.00058 1.97587 A2 2.15033 0.00008 -0.00111 0.00020 -0.00077 2.14957 A3 2.15755 -0.00005 0.00034 -0.00007 0.00019 2.15774 A4 2.01533 -0.00010 -0.00150 -0.00313 -0.00458 2.01075 A5 1.71351 -0.00012 0.00125 -0.00129 -0.00008 1.71343 A6 2.15677 -0.00003 0.00048 -0.00013 0.00023 2.15700 A7 2.15149 0.00006 -0.00082 0.00024 -0.00033 2.15116 A8 1.97492 -0.00003 0.00034 -0.00012 0.00010 1.97502 A9 2.42815 0.00012 0.02009 0.00788 0.02802 2.45617 A10 2.06150 0.00015 0.01406 0.00675 0.02093 2.08244 A11 1.54355 0.00000 0.01565 0.00421 0.01980 1.56334 A12 1.61383 -0.00004 0.01219 0.00006 0.01238 1.62621 A13 1.97720 0.00003 0.00039 -0.00006 0.00038 1.97757 A14 2.15414 -0.00008 0.00092 0.00001 0.00096 2.15511 A15 2.15179 0.00005 -0.00133 0.00005 -0.00137 2.15042 A16 1.85873 -0.00016 -0.00796 -0.00209 -0.00996 1.84877 A17 1.96901 0.00002 0.01735 0.00497 0.02221 1.99122 A18 1.97923 -0.00008 -0.00049 -0.00003 -0.00056 1.97867 A19 2.15028 0.00010 0.00067 -0.00001 0.00073 2.15101 A20 2.15367 -0.00002 -0.00018 0.00004 -0.00017 2.15351 A21 2.12078 0.00003 0.00049 -0.00008 0.00046 2.12124 A22 2.16706 -0.00007 -0.00011 0.00001 -0.00019 2.16687 A23 1.99529 0.00004 -0.00038 0.00007 -0.00026 1.99503 A24 2.16484 0.00006 0.00100 -0.00002 0.00099 2.16582 A25 2.12095 0.00000 -0.00035 0.00003 -0.00032 2.12063 A26 1.99729 -0.00005 -0.00064 -0.00001 -0.00066 1.99663 D1 -2.12658 -0.00004 -0.01833 -0.00878 -0.02708 -2.15367 D2 -2.03481 -0.00004 -0.02100 -0.00932 -0.03033 -2.06514 D3 1.01559 -0.00002 -0.01872 -0.00849 -0.02717 0.98842 D4 1.10736 -0.00003 -0.02139 -0.00903 -0.03041 1.07695 D5 -3.14129 -0.00004 0.00070 -0.00018 0.00048 -3.14081 D6 0.00207 -0.00008 0.00073 -0.00014 0.00059 0.00266 D7 0.00094 -0.00003 0.00026 0.00014 0.00039 0.00133 D8 -3.13889 -0.00006 0.00030 0.00018 0.00050 -3.13839 D9 2.16248 0.00002 0.00117 0.00201 0.00325 2.16573 D10 -1.71061 0.00002 0.01067 0.00453 0.01511 -1.69550 D11 -1.49097 -0.00001 -0.01560 -0.00885 -0.02453 -1.51550 D12 -1.61277 0.00000 -0.01557 -0.00745 -0.02304 -1.63580 D13 1.65222 -0.00005 -0.01557 -0.00881 -0.02443 1.62779 D14 1.53043 -0.00003 -0.01554 -0.00741 -0.02294 1.50749 D15 -2.27196 0.00001 0.00574 0.00509 0.01097 -2.26099 D16 1.85999 -0.00005 0.00640 0.00490 0.01126 1.87125 D17 -1.59656 0.00007 0.02253 0.00480 0.02729 -1.56927 D18 1.56167 0.00005 0.02192 0.00504 0.02692 1.58858 D19 -0.00889 0.00005 -0.00157 -0.00017 -0.00172 -0.01061 D20 -3.13385 0.00002 -0.00218 0.00007 -0.00209 -3.13595 D21 3.12018 0.00010 -0.00416 -0.00027 -0.00446 3.11572 D22 -0.00478 0.00007 -0.00477 -0.00004 -0.00483 -0.00961 D23 -2.26472 0.00008 -0.01076 -0.00283 -0.01367 -2.27839 D24 0.86544 0.00006 -0.01038 -0.00247 -0.01294 0.85250 D25 0.00514 -0.00004 -0.00169 -0.00023 -0.00192 0.00322 D26 3.13530 -0.00007 -0.00130 0.00013 -0.00118 3.13411 D27 -3.13246 0.00001 -0.00166 -0.00052 -0.00214 -3.13460 D28 -0.00230 -0.00001 -0.00127 -0.00016 -0.00141 -0.00370 D29 0.79341 0.00000 -0.00221 0.00271 0.00049 0.79390 D30 -2.36375 0.00003 -0.00164 0.00249 0.00084 -2.36292 D31 -2.35887 -0.00002 -0.00184 0.00304 0.00118 -2.35769 D32 0.76715 0.00001 -0.00127 0.00282 0.00153 0.76867 Item Value Threshold Converged? Maximum Force 0.000352 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.060155 0.001800 NO RMS Displacement 0.019324 0.001200 NO Predicted change in Energy=-3.339427D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.603272 -0.683087 -0.506093 2 1 0 -1.871536 -1.322444 -0.982296 3 1 0 -3.528130 -1.192804 -0.274758 4 6 0 -2.382220 0.598015 -0.236028 5 1 0 -3.107881 1.242776 0.240017 6 1 0 -1.453605 1.103637 -0.473270 7 6 0 1.011120 1.571558 0.567407 8 1 0 0.614719 1.268507 1.527665 9 1 0 0.886702 2.625711 0.367090 10 6 0 0.882229 -1.511359 0.479808 11 1 0 1.048733 -2.562357 0.663453 12 1 0 -0.118923 -1.184487 0.732279 13 6 0 1.816851 -0.698575 -0.013098 14 1 0 2.817918 -1.062909 -0.263946 15 6 0 1.609252 0.732832 -0.279343 16 1 0 2.003219 1.075443 -1.240609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082120 0.000000 3 H 1.081060 1.806023 0.000000 4 C 1.327788 2.122705 2.126416 0.000000 5 H 2.126090 3.098863 2.524610 1.081166 0.000000 6 H 2.124898 2.513890 3.101081 1.083634 1.806866 7 C 4.393137 4.368814 5.381053 3.620503 4.145051 8 H 4.277891 4.381141 5.144898 3.541442 3.939092 9 H 4.887791 5.001664 5.872288 3.893732 4.229107 10 C 3.715744 3.123566 4.485768 3.952026 4.854249 11 H 4.270437 3.574052 4.868633 4.750627 5.651174 12 H 2.820808 2.455699 3.554840 3.039316 3.881726 13 C 4.447558 3.864293 5.374156 4.400345 5.299612 14 H 5.439872 4.751249 6.347387 5.459018 6.378499 15 C 4.449899 4.102949 5.486419 3.993983 4.772957 16 H 4.985148 4.564024 6.055876 4.524289 5.323870 6 7 8 9 10 6 H 0.000000 7 C 2.716031 0.000000 8 H 2.882513 1.082160 0.000000 9 H 2.915467 1.080206 1.806353 0.000000 10 C 3.633549 3.086853 2.982821 4.138607 0.000000 11 H 4.581849 4.135201 3.951044 5.199051 1.079836 12 H 2.910367 2.983280 2.681053 3.957556 1.083002 13 C 3.762394 2.477840 2.772811 3.472837 1.333076 14 H 4.794126 3.300921 3.674161 4.211142 2.121596 15 C 3.091310 1.333495 2.131038 2.126722 2.478157 16 H 3.541078 2.121158 3.102990 2.496925 3.302725 11 12 13 14 15 11 H 0.000000 12 H 1.807397 0.000000 13 C 2.126360 2.130473 0.000000 14 H 2.497684 3.103592 1.094440 0.000000 15 C 3.472940 2.772378 1.470683 2.164670 0.000000 16 H 4.215457 3.674650 2.165330 2.488002 1.093903 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 -2.653679 -0.579015 -0.229293 2 1 0 -2.002639 -1.259441 -0.762353 3 1 0 -3.570195 -1.042626 0.107980 4 6 0 -2.352300 0.696158 -0.014522 5 1 0 -2.997093 1.381709 0.517626 6 1 0 -1.432834 1.155394 -0.357955 7 6 0 1.143819 1.534364 0.412800 8 1 0 0.836573 1.268256 1.415724 9 1 0 1.043680 2.588808 0.200750 10 6 0 0.877304 -1.540962 0.413799 11 1 0 1.017673 -2.594447 0.604878 12 1 0 -0.077736 -1.165173 0.759592 13 6 0 1.789166 -0.780262 -0.191952 14 1 0 2.742718 -1.193433 -0.535212 15 6 0 1.615373 0.653364 -0.470198 16 1 0 1.921756 0.959074 -1.474835 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2770150 1.6736063 1.2907397 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 130.9123581252 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: "H:\Computational Lab Y3\Exercise 1\Reactants_jmol_wiki_opt_cl8614.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001028 0.000860 0.003004 Ang= 0.38 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) = 0.707139264452E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000252119 0.000697168 0.000244948 2 1 -0.000182946 -0.000289961 -0.000299139 3 1 -0.000038398 -0.000026353 0.000029993 4 6 -0.000141347 -0.000471092 -0.000307353 5 1 -0.000026175 0.000009559 -0.000003518 6 1 0.000026902 -0.000078011 0.000268255 7 6 0.000168397 0.000191417 0.000220136 8 1 0.000209260 0.000046420 -0.000349183 9 1 -0.000259503 -0.000091276 -0.000006848 10 6 -0.000192656 0.000069487 0.000247119 11 1 -0.000102679 -0.000102713 -0.000047887 12 1 0.000190249 -0.000046334 0.000003988 13 6 0.000402184 -0.000081083 -0.000108891 14 1 -0.000337755 0.000068843 0.000000366 15 6 -0.000063746 0.000104852 0.000000228 16 1 0.000096096 -0.000000923 0.000107786 ------------------------------------------------------------------- Cartesian Forces: Max 0.000697168 RMS 0.000208784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000500113 RMS 0.000114617 Search for a local minimum. Step number 33 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 28 29 30 31 32 33 DE= -1.43D-05 DEPred=-3.34D-06 R= 4.27D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 1.5931D+00 4.1840D-01 Trust test= 4.27D+00 RLast= 1.39D-01 DXMaxT set to 9.47D-01 ITU= 1 1 1 1 1 1 0 1 0 -1 1 0 0 -1 1 1 1 1 1 0 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00023 0.00052 0.00116 0.00141 0.01009 Eigenvalues --- 0.01101 0.01689 0.02000 0.02049 0.02267 Eigenvalues --- 0.02560 0.02567 0.02941 0.03327 0.04172 Eigenvalues --- 0.04818 0.05474 0.11792 0.12908 0.14414 Eigenvalues --- 0.14800 0.15495 0.15990 0.16030 0.16080 Eigenvalues --- 0.16131 0.17078 0.20088 0.29494 0.33495 Eigenvalues --- 0.34245 0.34479 0.35097 0.35864 0.35921 Eigenvalues --- 0.36136 0.36515 0.41542 0.46773 0.57573 Eigenvalues --- 0.65215 0.85365 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-2.31986396D-06. DidBck=F Rises=F RFO-DIIS coefs: 4.40507 -4.87600 -0.53278 2.72807 -0.72436 Iteration 1 RMS(Cart)= 0.04819912 RMS(Int)= 0.00215413 Iteration 2 RMS(Cart)= 0.00170883 RMS(Int)= 0.00068620 Iteration 3 RMS(Cart)= 0.00000668 RMS(Int)= 0.00068617 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00068617 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04491 0.00011 -0.00041 0.00003 -0.00044 2.04448 R2 2.04291 0.00005 -0.00091 0.00005 -0.00087 2.04204 R3 2.50916 -0.00050 0.00055 -0.00011 0.00117 2.51032 R4 5.90268 0.00001 0.08658 0.01947 0.10464 6.00732 R5 4.64060 0.00011 0.01569 0.01556 0.03193 4.67253 R6 2.04311 0.00002 -0.00080 0.00009 -0.00072 2.04239 R7 2.04777 0.00000 0.00037 -0.00003 0.00120 2.04897 R8 5.13255 0.00006 -0.04938 -0.01493 -0.06332 5.06924 R9 5.44716 -0.00004 -0.15642 -0.01427 -0.17089 5.27628 R10 2.04499 -0.00036 0.00015 0.00011 0.00052 2.04550 R11 2.04129 -0.00006 0.00086 -0.00017 0.00069 2.04199 R12 2.51994 -0.00003 -0.00025 -0.00018 -0.00057 2.51937 R13 2.04059 0.00008 -0.00068 0.00011 -0.00058 2.04002 R14 2.04658 -0.00016 0.00171 -0.00037 0.00170 2.04828 R15 2.51915 0.00026 -0.00061 0.00021 -0.00119 2.51796 R16 2.06819 -0.00033 0.00023 -0.00003 0.00020 2.06839 R17 2.77919 0.00017 -0.00001 0.00045 0.00006 2.77925 R18 2.06718 -0.00006 0.00094 -0.00036 0.00058 2.06776 A1 1.97587 -0.00006 0.00055 0.00005 -0.00033 1.97555 A2 2.14957 0.00012 -0.00046 -0.00027 0.00113 2.15070 A3 2.15774 -0.00006 -0.00008 0.00021 -0.00080 2.15694 A4 2.01075 -0.00017 -0.01752 -0.00836 -0.02570 1.98505 A5 1.71343 -0.00015 -0.00572 -0.00661 -0.01234 1.70109 A6 2.15700 -0.00006 -0.00013 0.00034 -0.00117 2.15583 A7 2.15116 0.00009 0.00062 -0.00054 0.00285 2.15401 A8 1.97502 -0.00004 -0.00049 0.00020 -0.00167 1.97335 A9 2.45617 0.00011 0.06620 0.01381 0.08038 2.53656 A10 2.08244 0.00017 0.05269 0.01147 0.06519 2.14763 A11 1.56334 -0.00008 0.04208 0.00707 0.04843 1.61177 A12 1.62621 -0.00004 0.01788 -0.00677 0.01235 1.63856 A13 1.97757 0.00001 0.00093 -0.00028 0.00093 1.97850 A14 2.15511 -0.00015 0.00149 -0.00037 0.00146 2.15657 A15 2.15042 0.00015 -0.00248 0.00065 -0.00245 2.14796 A16 1.84877 -0.00011 -0.02415 -0.00251 -0.02603 1.82275 A17 1.99122 0.00000 0.04651 0.00363 0.04881 2.04003 A18 1.97867 -0.00006 -0.00161 -0.00006 -0.00180 1.97686 A19 2.15101 0.00007 0.00219 0.00009 0.00236 2.15336 A20 2.15351 -0.00001 -0.00058 -0.00003 -0.00056 2.15295 A21 2.12124 -0.00002 0.00148 -0.00004 0.00186 2.12310 A22 2.16687 -0.00002 -0.00121 0.00043 -0.00163 2.16523 A23 1.99503 0.00003 -0.00025 -0.00039 -0.00022 1.99481 A24 2.16582 -0.00002 0.00202 -0.00056 0.00178 2.16761 A25 2.12063 0.00002 -0.00024 0.00026 -0.00015 2.12048 A26 1.99663 0.00000 -0.00176 0.00031 -0.00162 1.99501 D1 -2.15367 -0.00003 -0.06581 -0.01438 -0.07985 -2.23352 D2 -2.06514 -0.00003 -0.07282 -0.01473 -0.08770 -2.15284 D3 0.98842 -0.00003 -0.06665 -0.01362 -0.07987 0.90856 D4 1.07695 -0.00003 -0.07367 -0.01397 -0.08772 0.98923 D5 -3.14081 -0.00003 0.00124 -0.00084 0.00025 -3.14055 D6 0.00266 -0.00006 0.00091 -0.00019 0.00087 0.00352 D7 0.00133 -0.00003 0.00031 -0.00001 0.00024 0.00157 D8 -3.13839 -0.00006 -0.00002 0.00064 0.00085 -3.13754 D9 2.16573 0.00004 0.01200 0.00321 0.01485 2.18058 D10 -1.69550 0.00003 0.03466 0.00424 0.03856 -1.65694 D11 -1.51550 -0.00001 -0.06580 -0.02328 -0.08987 -1.60537 D12 -1.63580 0.00003 -0.05878 -0.01789 -0.07665 -1.71245 D13 1.62779 -0.00004 -0.06610 -0.02270 -0.08931 1.53848 D14 1.50749 0.00000 -0.05908 -0.01730 -0.07610 1.43139 D15 -2.26099 0.00007 0.03304 0.01622 0.05008 -2.21091 D16 1.87125 -0.00007 0.03203 0.01532 0.04769 1.91893 D17 -1.56927 0.00009 0.05469 0.00478 0.05918 -1.51009 D18 1.58858 0.00006 0.05388 0.00459 0.05819 1.64677 D19 -0.01061 0.00008 -0.00227 0.00000 -0.00217 -0.01278 D20 -3.13595 0.00005 -0.00308 -0.00019 -0.00316 -3.13910 D21 3.11572 0.00020 -0.00718 0.00070 -0.00675 3.10898 D22 -0.00961 0.00017 -0.00799 0.00052 -0.00774 -0.01734 D23 -2.27839 0.00009 -0.02575 0.00000 -0.02673 -2.30512 D24 0.85250 0.00004 -0.02494 -0.00031 -0.02643 0.82607 D25 0.00322 -0.00002 -0.00530 0.00048 -0.00502 -0.00180 D26 3.13411 -0.00006 -0.00449 0.00016 -0.00472 3.12939 D27 -3.13460 0.00007 -0.00448 0.00036 -0.00354 -3.13814 D28 -0.00370 0.00003 -0.00367 0.00004 -0.00325 -0.00695 D29 0.79390 0.00002 0.00810 0.00703 0.01500 0.80890 D30 -2.36292 0.00005 0.00887 0.00720 0.01594 -2.34698 D31 -2.35769 -0.00002 0.00886 0.00674 0.01529 -2.34241 D32 0.76867 0.00000 0.00963 0.00691 0.01622 0.78490 Item Value Threshold Converged? Maximum Force 0.000500 0.000450 NO RMS Force 0.000115 0.000300 YES Maximum Displacement 0.137096 0.001800 NO RMS Displacement 0.048162 0.001200 NO Predicted change in Energy=-2.627001D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.649982 -0.699474 -0.513191 2 1 0 -1.941738 -1.358752 -0.997163 3 1 0 -3.600678 -1.171405 -0.310317 4 6 0 -2.374721 0.562308 -0.202060 5 1 0 -3.078163 1.224716 0.282176 6 1 0 -1.420979 1.034212 -0.410193 7 6 0 1.021553 1.590304 0.549361 8 1 0 0.597744 1.295810 1.500844 9 1 0 0.912473 2.644716 0.339708 10 6 0 0.880537 -1.495863 0.459410 11 1 0 1.034432 -2.547308 0.649591 12 1 0 -0.129288 -1.165354 0.673571 13 6 0 1.834771 -0.686331 0.001692 14 1 0 2.845212 -1.050937 -0.208306 15 6 0 1.637741 0.744331 -0.276502 16 1 0 2.056263 1.079485 -1.230339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081890 0.000000 3 H 1.080602 1.805252 0.000000 4 C 1.328407 2.123708 2.126135 0.000000 5 H 2.125665 3.098786 2.522987 1.080787 0.000000 6 H 2.127610 2.518333 3.102549 1.084268 1.806081 7 C 4.455588 4.457552 5.452624 3.627132 4.124648 8 H 4.311057 4.442489 5.195595 3.503349 3.873306 9 H 4.960053 5.095243 5.945910 3.928814 4.236141 10 C 3.747632 3.178937 4.558403 3.907725 4.806690 11 H 4.282693 3.603062 4.929379 4.692265 5.592548 12 H 2.824773 2.472596 3.608133 2.965386 3.815952 13 C 4.514231 3.963822 5.465963 4.395502 5.278986 14 H 5.514856 4.861269 6.447823 5.463543 6.364397 15 C 4.530470 4.213666 5.577833 4.017278 4.773116 16 H 5.082099 4.688644 6.157428 4.578039 5.354542 6 7 8 9 10 6 H 0.000000 7 C 2.682526 0.000000 8 H 2.792085 1.082433 0.000000 9 H 2.932758 1.080572 1.807440 0.000000 10 C 3.529088 3.090697 2.992991 4.142432 0.000000 11 H 4.469840 4.138846 3.960414 5.202693 1.079532 12 H 2.771480 2.988899 2.696346 3.964009 1.083904 13 C 3.705378 2.478777 2.776072 3.472861 1.332446 14 H 4.752787 3.297870 3.671448 4.206382 2.122205 15 C 3.075332 1.333194 2.131826 2.125368 2.476569 16 H 3.572939 2.121059 3.103778 2.494645 3.296968 11 12 13 14 15 11 H 0.000000 12 H 1.806825 0.000000 13 C 2.126864 2.130355 0.000000 14 H 2.500807 3.104586 1.094545 0.000000 15 C 3.472250 2.769825 1.470717 2.164631 0.000000 16 H 4.210926 3.666171 2.164501 2.491122 1.094209 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 -2.713747 -0.541162 -0.239309 2 1 0 -2.099660 -1.256500 -0.770037 3 1 0 -3.666929 -0.945406 0.070097 4 6 0 -2.330966 0.707281 0.004685 5 1 0 -2.940065 1.425437 0.535109 6 1 0 -1.375286 1.111174 -0.310251 7 6 0 1.180605 1.530799 0.387804 8 1 0 0.836377 1.287531 1.384795 9 1 0 1.116864 2.584677 0.157775 10 6 0 0.839871 -1.541003 0.406337 11 1 0 0.946359 -2.595299 0.612514 12 1 0 -0.121053 -1.140625 0.708280 13 6 0 1.792110 -0.806368 -0.167216 14 1 0 2.751944 -1.240701 -0.464038 15 6 0 1.657563 0.626902 -0.468285 16 1 0 1.998831 0.911017 -1.468339 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3207002 1.6461608 1.2739810 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 130.7803282222 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: "H:\Computational Lab Y3\Exercise 1\Reactants_jmol_wiki_opt_cl8614.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.003005 0.000827 0.008567 Ang= 1.04 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) = 0.706803242204E-01 A.U. after 12 cycles NFock= 11 Conv=0.86D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000740237 0.001639381 0.000441236 2 1 -0.000129696 -0.000228907 -0.000334294 3 1 -0.000249652 -0.000137563 0.000083735 4 6 -0.000107531 -0.001160922 -0.000574377 5 1 -0.000182672 0.000148578 0.000087708 6 1 -0.000241333 -0.000401754 0.000174116 7 6 0.000305130 0.000527333 0.000528055 8 1 0.000362724 0.000064849 -0.000502113 9 1 -0.000533101 -0.000210200 0.000050453 10 6 -0.001143041 -0.000220914 0.000473495 11 1 0.000082612 -0.000187071 0.000049603 12 1 0.000500615 -0.000171332 -0.000099938 13 6 0.000715792 0.000270259 -0.000177349 14 1 -0.000448371 0.000034146 -0.000068190 15 6 0.000173098 -0.000014298 -0.000354246 16 1 0.000155189 0.000048414 0.000222106 ------------------------------------------------------------------- Cartesian Forces: Max 0.001639381 RMS 0.000457336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001343396 RMS 0.000247719 Search for a local minimum. Step number 34 out of a maximum of 86 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 31 32 33 34 DE= -3.36D-05 DEPred=-2.63D-06 R= 1.28D+01 TightC=F SS= 1.41D+00 RLast= 3.66D-01 DXNew= 1.5931D+00 1.0987D+00 Trust test= 1.28D+01 RLast= 3.66D-01 DXMaxT set to 1.10D+00 ITU= 1 1 1 1 1 1 1 0 1 0 -1 1 0 0 -1 1 1 1 1 1 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00024 0.00049 0.00110 0.00124 0.00954 Eigenvalues --- 0.01092 0.01711 0.01976 0.02047 0.02263 Eigenvalues --- 0.02549 0.02567 0.02950 0.03266 0.04097 Eigenvalues --- 0.04703 0.05472 0.12294 0.12691 0.14428 Eigenvalues --- 0.14620 0.15484 0.15990 0.16025 0.16081 Eigenvalues --- 0.16308 0.17056 0.20322 0.30257 0.33282 Eigenvalues --- 0.34292 0.34504 0.35112 0.35864 0.35895 Eigenvalues --- 0.36186 0.36483 0.41256 0.47718 0.57616 Eigenvalues --- 0.65082 0.92491 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-6.03807659D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.23652 0.16040 0.32094 -3.63407 2.91621 Iteration 1 RMS(Cart)= 0.02228155 RMS(Int)= 0.00076296 Iteration 2 RMS(Cart)= 0.00050355 RMS(Int)= 0.00046407 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00046407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04448 0.00014 -0.00006 -0.00029 -0.00042 2.04406 R2 2.04204 0.00030 -0.00045 0.00026 -0.00019 2.04185 R3 2.51032 -0.00134 0.00005 -0.00058 -0.00011 2.51021 R4 6.00732 -0.00008 0.05198 0.02905 0.08098 6.08830 R5 4.67253 0.00012 0.04932 0.03127 0.08019 4.75272 R6 2.04239 0.00025 -0.00044 0.00029 -0.00015 2.04224 R7 2.04897 -0.00018 0.00024 -0.00066 0.00011 2.04908 R8 5.06924 0.00020 -0.00548 0.00045 -0.00455 5.06468 R9 5.27628 -0.00001 -0.01887 -0.02223 -0.04109 5.23518 R10 2.04550 -0.00054 -0.00051 0.00028 -0.00009 2.04541 R11 2.04199 -0.00016 0.00041 -0.00024 0.00017 2.04216 R12 2.51937 0.00022 -0.00038 0.00036 -0.00006 2.51931 R13 2.04002 0.00020 -0.00025 0.00012 -0.00013 2.03989 R14 2.04828 -0.00050 0.00068 -0.00070 -0.00032 2.04796 R15 2.51796 0.00083 -0.00009 0.00033 -0.00025 2.51771 R16 2.06839 -0.00041 -0.00071 0.00022 -0.00048 2.06790 R17 2.77925 0.00024 0.00019 0.00044 0.00042 2.77967 R18 2.06776 -0.00012 0.00029 -0.00017 0.00013 2.06788 A1 1.97555 -0.00012 -0.00030 0.00032 -0.00061 1.97493 A2 2.15070 0.00024 0.00073 -0.00078 0.00122 2.15191 A3 2.15694 -0.00012 -0.00044 0.00047 -0.00061 2.15634 A4 1.98505 -0.00023 -0.01198 -0.00734 -0.01901 1.96604 A5 1.70109 -0.00013 -0.00843 -0.00603 -0.01476 1.68633 A6 2.15583 -0.00008 -0.00042 0.00080 -0.00056 2.15527 A7 2.15401 0.00013 0.00124 -0.00145 0.00167 2.15567 A8 1.97335 -0.00005 -0.00082 0.00065 -0.00111 1.97224 A9 2.53656 0.00019 0.02207 0.01452 0.03695 2.57351 A10 2.14763 0.00028 0.01970 0.01189 0.03228 2.17991 A11 1.61177 -0.00021 0.01152 0.01293 0.02387 1.63564 A12 1.63856 0.00000 -0.00393 -0.00110 -0.00384 1.63472 A13 1.97850 -0.00002 0.00057 -0.00068 -0.00022 1.97828 A14 2.15657 -0.00026 0.00025 0.00003 0.00040 2.15697 A15 2.14796 0.00028 -0.00084 0.00065 -0.00019 2.14777 A16 1.82275 0.00013 -0.01093 -0.00540 -0.01565 1.80709 A17 2.04003 -0.00016 0.00840 0.00507 0.01309 2.05312 A18 1.97686 -0.00001 -0.00115 -0.00019 -0.00134 1.97552 A19 2.15336 0.00000 0.00176 -0.00038 0.00177 2.15513 A20 2.15295 0.00000 -0.00062 0.00058 -0.00043 2.15252 A21 2.12310 -0.00009 0.00114 -0.00062 0.00059 2.12369 A22 2.16523 0.00002 -0.00127 0.00129 -0.00012 2.16511 A23 1.99481 0.00006 0.00012 -0.00066 -0.00047 1.99434 A24 2.16761 -0.00021 0.00122 -0.00030 0.00143 2.16904 A25 2.12048 0.00006 0.00006 0.00008 -0.00011 2.12036 A26 1.99501 0.00015 -0.00126 0.00021 -0.00130 1.99371 D1 -2.23352 0.00001 -0.02286 -0.01448 -0.03746 -2.27098 D2 -2.15284 0.00004 -0.02490 -0.01569 -0.04015 -2.19299 D3 0.90856 0.00003 -0.02357 -0.01370 -0.03740 0.87116 D4 0.98923 0.00005 -0.02562 -0.01491 -0.04009 0.94914 D5 -3.14055 -0.00003 0.00043 -0.00068 -0.00022 -3.14078 D6 0.00352 -0.00001 -0.00003 -0.00074 -0.00049 0.00303 D7 0.00157 -0.00001 -0.00036 0.00018 -0.00016 0.00141 D8 -3.13754 0.00001 -0.00082 0.00013 -0.00043 -3.13797 D9 2.18058 0.00002 0.00778 0.00289 0.01052 2.19109 D10 -1.65694 0.00000 0.00837 0.00149 0.00910 -1.64784 D11 -1.60537 -0.00008 -0.03125 -0.02697 -0.05877 -1.66414 D12 -1.71245 0.00004 -0.02510 -0.01909 -0.04401 -1.75647 D13 1.53848 -0.00006 -0.03167 -0.02702 -0.05902 1.47946 D14 1.43139 0.00006 -0.02552 -0.01914 -0.04426 1.38713 D15 -2.21091 0.00024 0.01914 0.02198 0.04093 -2.16998 D16 1.91893 -0.00003 0.01768 0.02003 0.03881 1.95775 D17 -1.51009 0.00015 0.01177 0.01432 0.02592 -1.48417 D18 1.64677 0.00009 0.01028 0.01496 0.02516 1.67193 D19 -0.01278 0.00012 0.00126 -0.00036 0.00082 -0.01197 D20 -3.13910 0.00006 -0.00023 0.00029 0.00005 -3.13905 D21 3.10898 0.00036 0.00067 -0.00056 -0.00018 3.10879 D22 -0.01734 0.00030 -0.00083 0.00009 -0.00094 -0.01829 D23 -2.30512 0.00003 0.00109 0.00395 0.00507 -2.30005 D24 0.82607 -0.00005 0.00011 0.00455 0.00458 0.83065 D25 -0.00180 0.00004 -0.00315 0.00083 -0.00250 -0.00431 D26 3.12939 -0.00004 -0.00413 0.00143 -0.00300 3.12640 D27 -3.13814 0.00014 -0.00153 -0.00041 -0.00211 -3.14025 D28 -0.00695 0.00006 -0.00250 0.00019 -0.00260 -0.00955 D29 0.80890 -0.00001 0.00418 -0.00520 -0.00103 0.80787 D30 -2.34698 0.00004 0.00559 -0.00580 -0.00031 -2.34729 D31 -2.34241 -0.00009 0.00327 -0.00463 -0.00148 -2.34389 D32 0.78490 -0.00003 0.00468 -0.00524 -0.00076 0.78413 Item Value Threshold Converged? Maximum Force 0.001343 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.075403 0.001800 NO RMS Displacement 0.022432 0.001200 NO Predicted change in Energy=-5.713950D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.676066 -0.708153 -0.523195 2 1 0 -1.981640 -1.377841 -1.012374 3 1 0 -3.639283 -1.159410 -0.333292 4 6 0 -2.372761 0.541826 -0.191437 5 1 0 -3.063807 1.213293 0.297968 6 1 0 -1.406972 0.995101 -0.385235 7 6 0 1.032119 1.600670 0.545968 8 1 0 0.602310 1.309894 1.495847 9 1 0 0.928265 2.655195 0.333778 10 6 0 0.882500 -1.486265 0.458973 11 1 0 1.029552 -2.538736 0.648511 12 1 0 -0.126292 -1.151450 0.670427 13 6 0 1.841324 -0.680219 0.005095 14 1 0 2.851325 -1.047667 -0.200688 15 6 0 1.650009 0.751102 -0.274868 16 1 0 2.074593 1.083118 -1.227198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081668 0.000000 3 H 1.080500 1.804617 0.000000 4 C 1.328347 2.124155 2.125654 0.000000 5 H 2.125231 3.098718 2.521782 1.080708 0.000000 6 H 2.128547 2.520794 3.102874 1.084327 1.805402 7 C 4.497157 4.514721 5.496648 3.641171 4.121671 8 H 4.347045 4.493538 5.237778 3.505411 3.858064 9 H 5.003771 5.152189 5.988213 3.954612 4.244644 10 C 3.772732 3.221788 4.602286 3.890104 4.784023 11 H 4.295991 3.629531 4.966336 4.665952 5.563829 12 H 2.850017 2.515032 3.653576 2.942213 3.789423 13 C 4.548262 4.017085 5.511912 4.392099 5.266068 14 H 5.547191 4.911761 6.492923 5.460554 6.352116 15 C 4.572310 4.273779 5.624062 4.029074 4.770935 16 H 5.125723 4.749262 6.202932 4.598342 5.361550 6 7 8 9 10 6 H 0.000000 7 C 2.680115 0.000000 8 H 2.770339 1.082384 0.000000 9 H 2.954018 1.080663 1.807343 0.000000 10 C 3.480165 3.091783 2.995349 4.143605 0.000000 11 H 4.415120 4.140677 3.963895 5.204444 1.079465 12 H 2.713346 2.988574 2.696367 3.964338 1.083732 13 C 3.675661 2.479882 2.778137 3.473715 1.332313 14 H 4.726526 3.298590 3.673471 4.206543 2.122214 15 C 3.068688 1.333164 2.131983 2.125308 2.476571 16 H 3.583007 2.121021 3.103871 2.494422 3.296359 11 12 13 14 15 11 H 0.000000 12 H 1.805829 0.000000 13 C 2.127685 2.129845 0.000000 14 H 2.502654 3.104161 1.094288 0.000000 15 C 3.472841 2.769212 1.470939 2.164309 0.000000 16 H 4.210489 3.665811 2.163866 2.489434 1.094275 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 -2.747734 -0.520202 -0.244678 2 1 0 -2.156360 -1.253029 -0.776887 3 1 0 -3.717343 -0.892164 0.053624 4 6 0 -2.322611 0.711440 0.013844 5 1 0 -2.910479 1.445791 0.545887 6 1 0 -1.350692 1.085117 -0.288653 7 6 0 1.206961 1.528349 0.378410 8 1 0 0.854454 1.295748 1.375000 9 1 0 1.159355 2.581832 0.142315 10 6 0 0.825244 -1.539621 0.409628 11 1 0 0.913597 -2.594916 0.618892 12 1 0 -0.130255 -1.124023 0.707580 13 6 0 1.789859 -0.820543 -0.162651 14 1 0 2.744751 -1.268615 -0.453991 15 6 0 1.676083 0.613384 -0.470171 16 1 0 2.026158 0.887423 -1.470065 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3359974 1.6284245 1.2643870 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 130.6696303516 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: "H:\Computational Lab Y3\Exercise 1\Reactants_jmol_wiki_opt_cl8614.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.001488 -0.000234 0.004513 Ang= 0.55 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) = 0.706572315859E-01 A.U. after 12 cycles NFock= 11 Conv=0.21D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000803960 0.001611141 0.000469948 2 1 -0.000018387 -0.000207357 -0.000336602 3 1 -0.000339950 -0.000177110 0.000086447 4 6 -0.000072083 -0.001066205 -0.000529217 5 1 -0.000240113 0.000202006 0.000122693 6 1 -0.000258695 -0.000484758 0.000078917 7 6 0.000359698 0.000509275 0.000564805 8 1 0.000371421 0.000035375 -0.000494512 9 1 -0.000555589 -0.000246531 0.000035639 10 6 -0.001315831 -0.000258030 0.000517061 11 1 0.000234616 -0.000173768 0.000071002 12 1 0.000339137 -0.000157946 -0.000143642 13 6 0.000701015 0.000498223 -0.000153900 14 1 -0.000357560 -0.000050997 -0.000115815 15 6 0.000194297 -0.000137361 -0.000402815 16 1 0.000154064 0.000104043 0.000229990 ------------------------------------------------------------------- Cartesian Forces: Max 0.001611141 RMS 0.000470144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001279113 RMS 0.000250683 Search for a local minimum. Step number 35 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 33 34 35 DE= -2.31D-05 DEPred=-5.71D-06 R= 4.04D+00 TightC=F SS= 1.41D+00 RLast= 2.01D-01 DXNew= 1.8478D+00 6.0236D-01 Trust test= 4.04D+00 RLast= 2.01D-01 DXMaxT set to 1.10D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 -1 1 0 0 -1 1 1 1 1 ITU= 1 0 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00026 0.00043 0.00086 0.00121 0.00931 Eigenvalues --- 0.01129 0.01739 0.01914 0.02051 0.02258 Eigenvalues --- 0.02505 0.02575 0.02941 0.03266 0.03875 Eigenvalues --- 0.04483 0.05483 0.11104 0.12838 0.14368 Eigenvalues --- 0.14556 0.15474 0.15990 0.16016 0.16081 Eigenvalues --- 0.16413 0.17047 0.20310 0.29939 0.33310 Eigenvalues --- 0.34312 0.34563 0.35138 0.35841 0.35866 Eigenvalues --- 0.36258 0.36466 0.38691 0.42731 0.57821 Eigenvalues --- 0.65023 0.79354 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-8.40260816D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.54047 -3.37391 -3.27231 6.98452 -2.87877 Iteration 1 RMS(Cart)= 0.03523777 RMS(Int)= 0.00238798 Iteration 2 RMS(Cart)= 0.00091308 RMS(Int)= 0.00230667 Iteration 3 RMS(Cart)= 0.00000133 RMS(Int)= 0.00230667 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00230667 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04406 0.00019 -0.00011 0.00064 0.00091 2.04497 R2 2.04185 0.00039 0.00167 -0.00032 0.00136 2.04321 R3 2.51021 -0.00128 -0.00156 -0.00030 -0.00433 2.50589 R4 6.08830 -0.00008 0.01675 0.00556 0.02529 6.11358 R5 4.75272 0.00005 0.12804 0.00298 0.13060 4.88333 R6 2.04224 0.00033 0.00147 -0.00040 0.00107 2.04331 R7 2.04908 -0.00019 -0.00088 -0.00019 -0.00413 2.04495 R8 5.06468 0.00023 0.08602 -0.00546 0.07713 5.14182 R9 5.23518 -0.00001 0.18356 -0.00947 0.17473 5.40991 R10 2.04541 -0.00053 -0.00077 -0.00053 -0.00223 2.04318 R11 2.04216 -0.00019 -0.00141 0.00024 -0.00117 2.04099 R12 2.51931 0.00017 0.00049 -0.00028 0.00055 2.51987 R13 2.03989 0.00021 0.00108 -0.00013 0.00094 2.04084 R14 2.04796 -0.00040 -0.00427 0.00173 -0.00246 2.04550 R15 2.51771 0.00092 0.00121 0.00018 0.00416 2.52187 R16 2.06790 -0.00029 -0.00134 -0.00013 -0.00147 2.06643 R17 2.77967 0.00009 0.00033 0.00026 0.00186 2.78153 R18 2.06788 -0.00011 -0.00129 0.00022 -0.00107 2.06681 A1 1.97493 -0.00011 -0.00179 0.00051 0.00189 1.97682 A2 2.15191 0.00021 0.00243 -0.00098 -0.00489 2.14703 A3 2.15634 -0.00010 -0.00064 0.00047 0.00300 2.15934 A4 1.96604 -0.00025 -0.00533 -0.00391 -0.01017 1.95587 A5 1.68633 -0.00016 -0.01669 -0.00409 -0.01972 1.66660 A6 2.15527 -0.00007 -0.00034 0.00073 0.00528 2.16055 A7 2.15567 0.00010 0.00098 -0.00146 -0.01026 2.14542 A8 1.97224 -0.00003 -0.00064 0.00073 0.00498 1.97722 A9 2.57351 0.00018 -0.04076 0.00769 -0.03487 2.53864 A10 2.17991 0.00027 -0.02691 0.00670 -0.02414 2.15577 A11 1.63564 -0.00026 -0.02284 0.00087 -0.01901 1.61663 A12 1.63472 0.00005 -0.03334 -0.00045 -0.03886 1.59586 A13 1.97828 0.00000 -0.00257 0.00077 -0.00248 1.97580 A14 2.15697 -0.00026 -0.00219 -0.00028 -0.00388 2.15309 A15 2.14777 0.00026 0.00483 -0.00046 0.00647 2.15424 A16 1.80709 0.00025 0.01083 -0.00286 0.00518 1.81227 A17 2.05312 -0.00018 -0.05065 0.00295 -0.04444 2.00868 A18 1.97552 0.00005 0.00036 0.00018 0.00085 1.97637 A19 2.15513 -0.00013 -0.00076 -0.00119 -0.00320 2.15193 A20 2.15252 0.00008 0.00040 0.00100 0.00235 2.15487 A21 2.12369 -0.00014 -0.00178 0.00036 -0.00248 2.12121 A22 2.16511 0.00004 0.00287 -0.00188 0.00307 2.16818 A23 1.99434 0.00010 -0.00111 0.00152 -0.00062 1.99372 A24 2.16904 -0.00031 -0.00115 -0.00117 -0.00380 2.16523 A25 2.12036 0.00006 0.00048 0.00035 0.00156 2.12192 A26 1.99371 0.00025 0.00065 0.00083 0.00224 1.99595 D1 -2.27098 0.00002 0.04038 -0.00508 0.03452 -2.23646 D2 -2.19299 0.00006 0.04720 -0.00672 0.03959 -2.15340 D3 0.87116 0.00003 0.04065 -0.00523 0.03441 0.90556 D4 0.94914 0.00006 0.04747 -0.00687 0.03947 0.98862 D5 -3.14078 -0.00001 -0.00150 0.00008 -0.00119 3.14122 D6 0.00303 0.00003 -0.00230 0.00023 -0.00331 -0.00027 D7 0.00141 -0.00001 -0.00120 -0.00008 -0.00131 0.00010 D8 -3.13797 0.00004 -0.00200 0.00007 -0.00343 -3.14139 D9 2.19109 0.00003 -0.00105 -0.00199 -0.00257 2.18852 D10 -1.64784 -0.00007 -0.04179 -0.00398 -0.04357 -1.69141 D11 -1.66414 -0.00009 -0.00133 -0.01352 -0.01164 -1.67578 D12 -1.75647 0.00005 0.01576 -0.01014 0.00531 -1.75116 D13 1.47946 -0.00005 -0.00205 -0.01339 -0.01356 1.46590 D14 1.38713 0.00009 0.01504 -0.01000 0.00339 1.39052 D15 -2.16998 0.00026 0.02349 0.00781 0.02868 -2.14130 D16 1.95775 0.00003 0.02108 0.00822 0.02761 1.98536 D17 -1.48417 0.00012 -0.03846 0.00447 -0.03253 -1.51670 D18 1.67193 0.00007 -0.03691 0.00325 -0.03250 1.63943 D19 -0.01197 0.00011 0.00443 0.00156 0.00583 -0.00614 D20 -3.13905 0.00006 0.00599 0.00033 0.00586 -3.13319 D21 3.10879 0.00036 0.01025 0.00379 0.01537 3.12416 D22 -0.01829 0.00032 0.01181 0.00257 0.01540 -0.00289 D23 -2.30005 0.00003 0.05269 0.00171 0.05631 -2.24374 D24 0.83065 -0.00005 0.05060 0.00030 0.05336 0.88401 D25 -0.00431 0.00006 0.00462 -0.00086 0.00447 0.00016 D26 3.12640 -0.00002 0.00253 -0.00227 0.00152 3.12791 D27 -3.14025 0.00016 0.00396 0.00137 0.00459 -3.13566 D28 -0.00955 0.00008 0.00187 -0.00005 0.00164 -0.00791 D29 0.80787 -0.00001 -0.01890 0.00233 -0.01621 0.79166 D30 -2.34729 0.00003 -0.02037 0.00347 -0.01624 -2.36353 D31 -2.34389 -0.00009 -0.02086 0.00100 -0.01898 -2.36287 D32 0.78413 -0.00005 -0.02232 0.00215 -0.01901 0.76513 Item Value Threshold Converged? Maximum Force 0.001279 0.000450 NO RMS Force 0.000251 0.000300 YES Maximum Displacement 0.152200 0.001800 NO RMS Displacement 0.035491 0.001200 NO Predicted change in Energy=-5.637753D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.667388 -0.707205 -0.538396 2 1 0 -1.968109 -1.368087 -1.033666 3 1 0 -3.622455 -1.171254 -0.334583 4 6 0 -2.374228 0.545599 -0.217509 5 1 0 -3.062996 1.216658 0.276891 6 1 0 -1.413624 0.997259 -0.427914 7 6 0 1.045894 1.599680 0.567743 8 1 0 0.652663 1.302102 1.529935 9 1 0 0.924235 2.653678 0.365794 10 6 0 0.882818 -1.484065 0.491155 11 1 0 1.036311 -2.537664 0.671966 12 1 0 -0.112341 -1.146697 0.750968 13 6 0 1.824830 -0.681623 -0.008479 14 1 0 2.819089 -1.057499 -0.265247 15 6 0 1.632881 0.752556 -0.278387 16 1 0 2.027598 1.087019 -1.241993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082149 0.000000 3 H 1.081219 1.806743 0.000000 4 C 1.326058 2.119726 2.125879 0.000000 5 H 2.126605 3.097942 2.527651 1.081274 0.000000 6 H 2.118804 2.503848 3.096788 1.082141 1.807018 7 C 4.509293 4.522871 5.503249 3.664007 4.136941 8 H 4.397504 4.535460 5.279256 3.576021 3.922186 9 H 5.001284 5.147692 5.982727 3.957790 4.239215 10 C 3.777227 3.235168 4.590989 3.902575 4.786362 11 H 4.304990 3.647414 4.958258 4.682890 5.572732 12 H 2.895492 2.584145 3.674224 2.986293 3.810061 13 C 4.523437 3.988562 5.478959 4.379710 5.251262 14 H 5.504429 4.858415 6.442922 5.435324 6.329663 15 C 4.548716 4.246729 5.596674 4.012912 4.751315 16 H 5.075153 4.694318 6.151934 4.551788 5.313940 6 7 8 9 10 6 H 0.000000 7 C 2.720932 0.000000 8 H 2.862803 1.081202 0.000000 9 H 2.973092 1.080044 1.804365 0.000000 10 C 3.503613 3.089003 2.982408 4.139848 0.000000 11 H 4.439324 4.138667 3.953112 5.201570 1.079965 12 H 2.771218 2.986246 2.681163 3.957991 1.082433 13 C 3.671805 2.478530 2.770533 3.474965 1.334516 14 H 4.707903 3.301317 3.672029 4.214442 2.122086 15 C 3.059973 1.333457 2.129050 2.128712 2.481383 16 H 3.537342 2.121722 3.101659 2.501361 3.305268 11 12 13 14 15 11 H 0.000000 12 H 1.805667 0.000000 13 C 2.128299 2.132061 0.000000 14 H 2.499511 3.103858 1.093510 0.000000 15 C 3.476293 2.777145 1.471925 2.164154 0.000000 16 H 4.217134 3.679772 2.165818 2.485850 1.093711 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 -2.741341 -0.518797 -0.242127 2 1 0 -2.149413 -1.242222 -0.787403 3 1 0 -3.700367 -0.904082 0.075455 4 6 0 -2.324685 0.715226 0.006899 5 1 0 -2.905541 1.447978 0.549887 6 1 0 -1.361781 1.087588 -0.317431 7 6 0 1.227777 1.524361 0.394532 8 1 0 0.919368 1.279948 1.401579 9 1 0 1.162497 2.579581 0.173745 10 6 0 0.832523 -1.539024 0.431727 11 1 0 0.927128 -2.596755 0.628141 12 1 0 -0.101685 -1.121079 0.784201 13 6 0 1.771592 -0.822294 -0.189065 14 1 0 2.702421 -1.278487 -0.537218 15 6 0 1.657107 0.615666 -0.481856 16 1 0 1.969532 0.896703 -1.491615 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3010754 1.6313902 1.2695268 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 130.6397097203 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: "H:\Computational Lab Y3\Exercise 1\Reactants_jmol_wiki_opt_cl8614.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000720 -0.001991 0.000488 Ang= -0.25 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) = 0.706481469902E-01 A.U. after 12 cycles NFock= 11 Conv=0.83D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000466012 -0.001689713 -0.000218266 2 1 -0.000265411 -0.000538116 -0.000240152 3 1 -0.000010951 -0.000034697 -0.000054991 4 6 0.000018021 0.001305012 0.000431218 5 1 -0.000005880 -0.000092677 -0.000057746 6 1 0.000800409 0.000922114 0.000159018 7 6 -0.000008292 0.000019564 -0.000069975 8 1 -0.000024155 -0.000053552 0.000201783 9 1 0.000078936 -0.000071190 -0.000169919 10 6 0.001154381 0.001250610 -0.000552979 11 1 0.000124055 0.000059984 -0.000016184 12 1 -0.000016180 0.000137982 -0.000123599 13 6 -0.001219057 -0.000385319 0.000389679 14 1 -0.000014067 -0.000154854 -0.000035598 15 6 -0.000193740 -0.000704792 0.000288926 16 1 0.000047943 0.000029644 0.000068785 ------------------------------------------------------------------- Cartesian Forces: Max 0.001689713 RMS 0.000515245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002043418 RMS 0.000359328 Search for a local minimum. Step number 36 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 33 34 35 36 DE= -9.08D-06 DEPred=-5.64D-05 R= 1.61D-01 Trust test= 1.61D-01 RLast= 2.83D-01 DXMaxT set to 1.10D+00 ITU= 0 1 1 1 1 1 1 1 1 0 1 0 -1 1 0 0 -1 1 1 1 ITU= 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00013 0.00037 0.00095 0.00124 0.00963 Eigenvalues --- 0.01067 0.01483 0.01893 0.02042 0.02293 Eigenvalues --- 0.02398 0.02567 0.02877 0.03367 0.03734 Eigenvalues --- 0.04291 0.05542 0.10140 0.12617 0.14345 Eigenvalues --- 0.14623 0.15684 0.15752 0.16010 0.16054 Eigenvalues --- 0.16111 0.17111 0.19484 0.29671 0.33785 Eigenvalues --- 0.34059 0.34348 0.35097 0.35825 0.35878 Eigenvalues --- 0.36293 0.36441 0.37994 0.41621 0.58083 Eigenvalues --- 0.65027 0.90972 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-1.42596437D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.62099 1.73711 -0.12999 -5.02662 3.79851 Iteration 1 RMS(Cart)= 0.04288740 RMS(Int)= 0.00235798 Iteration 2 RMS(Cart)= 0.00220673 RMS(Int)= 0.00092035 Iteration 3 RMS(Cart)= 0.00001245 RMS(Int)= 0.00092027 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00092027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04497 0.00014 -0.00067 0.00031 -0.00036 2.04461 R2 2.04321 0.00001 0.00039 -0.00016 0.00023 2.04344 R3 2.50589 0.00204 0.00183 0.00016 0.00166 2.50755 R4 6.11358 0.00014 0.14615 0.00922 0.15751 6.27109 R5 4.88333 0.00003 0.15066 0.00757 0.15640 5.03972 R6 2.04331 -0.00008 0.00036 -0.00028 0.00008 2.04339 R7 2.04495 0.00077 0.00269 -0.00016 0.00217 2.04712 R8 5.14182 -0.00029 -0.00010 -0.01655 -0.01729 5.12453 R9 5.40991 0.00002 -0.00156 -0.00882 -0.01014 5.39977 R10 2.04318 0.00015 -0.00024 0.00018 -0.00013 2.04305 R11 2.04099 -0.00005 -0.00034 0.00002 -0.00032 2.04067 R12 2.51987 -0.00003 -0.00074 0.00029 -0.00036 2.51951 R13 2.04084 -0.00004 -0.00006 0.00010 0.00004 2.04088 R14 2.04550 0.00003 -0.00075 0.00043 -0.00123 2.04427 R15 2.52187 -0.00171 -0.00243 -0.00020 -0.00233 2.51954 R16 2.06643 0.00005 -0.00154 0.00050 -0.00104 2.06540 R17 2.78153 -0.00063 -0.00038 -0.00032 -0.00058 2.78096 R18 2.06681 -0.00003 -0.00017 -0.00001 -0.00018 2.06664 A1 1.97682 0.00001 -0.00415 0.00036 -0.00407 1.97275 A2 2.14703 -0.00012 0.00781 -0.00088 0.00750 2.15453 A3 2.15934 0.00011 -0.00366 0.00052 -0.00343 2.15591 A4 1.95587 -0.00021 -0.03612 -0.00904 -0.04483 1.91104 A5 1.66660 -0.00022 -0.02744 -0.00855 -0.03574 1.63087 A6 2.16055 -0.00007 -0.00506 0.00056 -0.00460 2.15595 A7 2.14542 0.00001 0.01091 -0.00153 0.00958 2.15499 A8 1.97722 0.00007 -0.00584 0.00096 -0.00498 1.97224 A9 2.53864 -0.00023 0.05568 0.01259 0.06778 2.60642 A10 2.15577 -0.00026 0.05355 0.01086 0.06429 2.22006 A11 1.61663 0.00010 0.02390 0.00699 0.03091 1.64754 A12 1.59586 -0.00020 -0.02233 -0.00992 -0.03142 1.56444 A13 1.97580 0.00004 0.00035 0.00036 -0.00058 1.97522 A14 2.15309 0.00004 0.00015 -0.00001 -0.00009 2.15301 A15 2.15424 -0.00008 -0.00053 -0.00034 0.00067 2.15491 A16 1.81227 -0.00028 -0.01735 0.00160 -0.01548 1.79679 A17 2.00868 0.00048 0.01020 0.00071 0.01129 2.01998 A18 1.97637 0.00014 -0.00222 0.00101 -0.00062 1.97575 A19 2.15193 -0.00020 0.00374 -0.00169 0.00192 2.15385 A20 2.15487 0.00006 -0.00153 0.00069 -0.00130 2.15357 A21 2.12121 -0.00024 0.00228 -0.00057 0.00095 2.12216 A22 2.16818 0.00019 -0.00261 -0.00019 -0.00130 2.16688 A23 1.99372 0.00005 0.00031 0.00077 0.00033 1.99405 A24 2.16523 0.00012 0.00183 -0.00138 0.00162 2.16685 A25 2.12192 -0.00009 0.00031 0.00032 0.00003 2.12196 A26 1.99595 -0.00003 -0.00212 0.00106 -0.00165 1.99430 D1 -2.23646 -0.00015 -0.05915 -0.01128 -0.07147 -2.30793 D2 -2.15340 -0.00025 -0.06204 -0.01194 -0.07287 -2.22627 D3 0.90556 -0.00017 -0.05873 -0.01091 -0.07093 0.83463 D4 0.98862 -0.00028 -0.06161 -0.01157 -0.07234 0.91628 D5 3.14122 -0.00003 -0.00138 0.00004 -0.00094 3.14028 D6 -0.00027 -0.00020 -0.00060 -0.00040 -0.00080 -0.00107 D7 0.00010 -0.00006 -0.00091 0.00044 -0.00035 -0.00025 D8 -3.14139 -0.00023 -0.00014 0.00000 -0.00021 3.14158 D9 2.18852 0.00015 0.02116 -0.00158 0.01836 2.20688 D10 -1.69141 0.00002 0.01884 -0.00180 0.01598 -1.67543 D11 -1.67578 0.00018 -0.09259 -0.02983 -0.12274 -1.79852 D12 -1.75116 0.00008 -0.06842 -0.02097 -0.08816 -1.83932 D13 1.46590 0.00002 -0.09189 -0.03023 -0.12261 1.34329 D14 1.39052 -0.00007 -0.06772 -0.02137 -0.08803 1.30249 D15 -2.14130 -0.00027 0.06455 0.02126 0.08298 -2.05833 D16 1.98536 -0.00018 0.05806 0.02189 0.08321 2.06857 D17 -1.51670 -0.00002 0.01656 0.00285 0.01983 -1.49687 D18 1.63943 0.00008 0.01571 0.00330 0.01959 1.65902 D19 -0.00614 0.00000 0.00277 0.00031 0.00277 -0.00336 D20 -3.13319 0.00009 0.00192 0.00076 0.00254 -3.13066 D21 3.12416 0.00000 0.00258 0.00108 0.00353 3.12769 D22 -0.00289 0.00009 0.00173 0.00152 0.00330 0.00040 D23 -2.24374 0.00022 0.00466 0.00129 0.00809 -2.23565 D24 0.88401 0.00030 0.00269 0.00210 0.00678 0.89079 D25 0.00016 0.00012 -0.00397 0.00287 -0.00148 -0.00132 D26 3.12791 0.00020 -0.00595 0.00368 -0.00278 3.12513 D27 -3.13566 0.00006 -0.00082 0.00159 -0.00049 -3.13615 D28 -0.00791 0.00014 -0.00280 0.00240 -0.00179 -0.00970 D29 0.79166 0.00012 0.02131 0.00868 0.03049 0.82215 D30 -2.36353 0.00003 0.02212 0.00827 0.03072 -2.33281 D31 -2.36287 0.00019 0.01948 0.00943 0.02928 -2.33359 D32 0.76513 0.00010 0.02029 0.00902 0.02951 0.79463 Item Value Threshold Converged? Maximum Force 0.002043 0.000450 NO RMS Force 0.000359 0.000300 NO Maximum Displacement 0.134553 0.001800 NO RMS Displacement 0.043850 0.001200 NO Predicted change in Energy=-3.966665D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.705898 -0.720301 -0.567977 2 1 0 -2.037799 -1.403372 -1.075611 3 1 0 -3.686709 -1.140265 -0.392072 4 6 0 -2.357204 0.506184 -0.200673 5 1 0 -3.024161 1.190328 0.305651 6 1 0 -1.374344 0.926057 -0.377323 7 6 0 1.069816 1.621269 0.569527 8 1 0 0.699852 1.336593 1.544686 9 1 0 0.944581 2.672769 0.357875 10 6 0 0.883562 -1.469080 0.497255 11 1 0 1.034209 -2.522069 0.684044 12 1 0 -0.112251 -1.129740 0.749159 13 6 0 1.827220 -0.669484 -0.000545 14 1 0 2.822992 -1.044985 -0.249546 15 6 0 1.633837 0.762352 -0.280026 16 1 0 2.007474 1.084202 -1.256144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081959 0.000000 3 H 1.081342 1.804260 0.000000 4 C 1.326939 2.124604 2.124856 0.000000 5 H 2.124857 3.099689 2.521398 1.081317 0.000000 6 H 2.126001 2.520718 3.101118 1.083287 1.805045 7 C 4.586162 4.638125 5.583482 3.685252 4.125044 8 H 4.504808 4.676334 5.397015 3.616828 3.927451 9 H 5.069134 5.250181 6.045700 3.988464 4.236894 10 C 3.818326 3.318520 4.667590 3.858929 4.730693 11 H 4.336165 3.712830 5.035323 4.631925 5.513206 12 H 2.937600 2.666907 3.752235 2.935684 3.749484 13 C 4.568777 4.078324 5.547822 4.351052 5.204666 14 H 5.547562 4.943492 6.511958 5.407674 6.284430 15 C 4.595050 4.336384 5.651612 4.000041 4.714141 16 H 5.093690 4.752351 6.174025 4.527531 5.269517 6 7 8 9 10 6 H 0.000000 7 C 2.711782 0.000000 8 H 2.857437 1.081134 0.000000 9 H 2.994818 1.079876 1.803823 0.000000 10 C 3.405834 3.096800 3.000444 4.144642 0.000000 11 H 4.337880 4.145073 3.967591 5.205839 1.079987 12 H 2.662357 2.999600 2.715728 3.965989 1.081781 13 C 3.596905 2.479152 2.771831 3.475367 1.333285 14 H 4.638854 3.294453 3.660452 4.209404 2.121075 15 C 3.014204 1.333266 2.128769 2.128775 2.479187 16 H 3.497718 2.121490 3.101327 2.501668 3.294971 11 12 13 14 15 11 H 0.000000 12 H 1.804769 0.000000 13 C 2.128285 2.129657 0.000000 14 H 2.500622 3.101652 1.092961 0.000000 15 C 3.475113 2.772735 1.471619 2.163674 0.000000 16 H 4.209128 3.662787 2.164356 2.492337 1.093616 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 -2.795549 -0.476294 -0.252083 2 1 0 -2.254806 -1.233641 -0.804041 3 1 0 -3.785107 -0.795164 0.045235 4 6 0 -2.295703 0.720236 0.029407 5 1 0 -2.835363 1.478505 0.579898 6 1 0 -1.304209 1.038798 -0.268872 7 6 0 1.284580 1.520442 0.379163 8 1 0 1.001563 1.298545 1.398728 9 1 0 1.234379 2.573150 0.143756 10 6 0 0.805815 -1.538484 0.441849 11 1 0 0.878231 -2.595776 0.649841 12 1 0 -0.119695 -1.098386 0.788253 13 6 0 1.757687 -0.846809 -0.185185 14 1 0 2.680131 -1.322806 -0.527365 15 6 0 1.667701 0.589103 -0.494578 16 1 0 1.957689 0.847609 -1.516869 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3170374 1.6110234 1.2602518 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 130.5274034697 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: "H:\Computational Lab Y3\Exercise 1\Reactants_jmol_wiki_opt_cl8614.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.002804 -0.001895 0.008503 Ang= 1.05 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) = 0.706027115772E-01 A.U. after 12 cycles NFock= 11 Conv=0.97D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000107636 -0.000501810 -0.000016767 2 1 0.000058590 0.000005068 -0.000097413 3 1 -0.000097911 -0.000039597 -0.000024943 4 6 0.000030200 0.000450099 0.000179784 5 1 -0.000078026 0.000035240 0.000030955 6 1 0.000284793 -0.000033358 -0.000044589 7 6 -0.000121017 -0.000137447 0.000078424 8 1 -0.000073785 -0.000099896 0.000221854 9 1 0.000174079 0.000018284 -0.000198243 10 6 0.000258172 0.000313418 -0.000060226 11 1 0.000212557 0.000053083 -0.000001036 12 1 -0.000493893 0.000131713 0.000010624 13 6 -0.000329822 0.000169311 0.000084347 14 1 0.000313622 -0.000214932 -0.000137244 15 6 -0.000076162 -0.000264977 0.000064509 16 1 0.000046239 0.000115803 -0.000090036 ------------------------------------------------------------------- Cartesian Forces: Max 0.000501810 RMS 0.000187121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000509608 RMS 0.000137274 Search for a local minimum. Step number 37 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 35 36 37 DE= -4.54D-05 DEPred=-3.97D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 3.87D-01 DXNew= 1.8478D+00 1.1599D+00 Trust test= 1.15D+00 RLast= 3.87D-01 DXMaxT set to 1.16D+00 ITU= 1 0 1 1 1 1 1 1 1 1 0 1 0 -1 1 0 0 -1 1 1 ITU= 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00014 0.00034 0.00096 0.00120 0.00943 Eigenvalues --- 0.01097 0.01507 0.01896 0.02053 0.02292 Eigenvalues --- 0.02406 0.02571 0.02876 0.03370 0.03669 Eigenvalues --- 0.04286 0.05592 0.09465 0.12915 0.14178 Eigenvalues --- 0.14676 0.15657 0.15784 0.16013 0.16067 Eigenvalues --- 0.16124 0.17174 0.19302 0.29516 0.33193 Eigenvalues --- 0.34118 0.34241 0.35081 0.35284 0.35877 Eigenvalues --- 0.36028 0.36496 0.38637 0.41768 0.58127 Eigenvalues --- 0.65024 0.93671 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-2.65095524D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05197 0.15725 0.24238 0.20981 -0.66141 Iteration 1 RMS(Cart)= 0.04239027 RMS(Int)= 0.00439008 Iteration 2 RMS(Cart)= 0.00264379 RMS(Int)= 0.00313967 Iteration 3 RMS(Cart)= 0.00002975 RMS(Int)= 0.00313958 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00313958 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04461 0.00002 -0.00031 0.00004 -0.00056 2.04404 R2 2.04344 0.00010 -0.00036 0.00012 -0.00024 2.04320 R3 2.50755 0.00051 -0.00010 0.00067 0.00405 2.51160 R4 6.27109 0.00006 0.11925 0.01195 0.12848 6.39958 R5 5.03972 -0.00011 0.09279 0.01587 0.10789 5.14761 R6 2.04339 0.00008 -0.00031 -0.00001 -0.00032 2.04307 R7 2.04712 0.00020 0.00009 0.00038 0.00467 2.05178 R8 5.12453 -0.00006 -0.02870 -0.01812 -0.04231 5.08221 R9 5.39977 0.00001 -0.09555 -0.00609 -0.10221 5.29757 R10 2.04305 0.00024 -0.00017 0.00025 0.00089 2.04393 R11 2.04067 0.00004 0.00027 -0.00020 0.00008 2.04075 R12 2.51951 -0.00009 -0.00030 -0.00015 -0.00088 2.51863 R13 2.04088 -0.00002 -0.00024 0.00023 -0.00001 2.04087 R14 2.04427 0.00044 0.00040 0.00059 0.00027 2.04454 R15 2.51954 -0.00026 -0.00015 -0.00050 -0.00447 2.51507 R16 2.06540 0.00039 -0.00045 0.00047 0.00002 2.06541 R17 2.78096 -0.00037 0.00059 -0.00085 -0.00198 2.77898 R18 2.06664 0.00013 0.00021 -0.00001 0.00020 2.06684 A1 1.97275 0.00003 -0.00031 -0.00012 -0.00480 1.96795 A2 2.15453 -0.00010 0.00066 -0.00012 0.00928 2.16380 A3 2.15591 0.00007 -0.00035 0.00024 -0.00448 2.15143 A4 1.91104 -0.00003 -0.03004 -0.00990 -0.03939 1.87165 A5 1.63087 -0.00011 -0.02081 -0.00977 -0.03141 1.59946 A6 2.15595 0.00001 -0.00016 -0.00027 -0.00706 2.14889 A7 2.15499 -0.00007 0.00099 0.00007 0.01432 2.16931 A8 1.97224 0.00007 -0.00082 0.00020 -0.00726 1.96498 A9 2.60642 -0.00001 0.06608 0.01225 0.07847 2.68490 A10 2.22006 -0.00005 0.05599 0.01102 0.07057 2.29063 A11 1.64754 0.00004 0.04044 0.00715 0.04328 1.69082 A12 1.56444 0.00002 -0.00333 -0.01135 -0.00668 1.55777 A13 1.97522 0.00016 -0.00003 0.00109 0.00032 1.97554 A14 2.15301 0.00008 0.00033 0.00011 0.00308 2.15609 A15 2.15491 -0.00024 -0.00032 -0.00120 -0.00343 2.15149 A16 1.79679 0.00005 -0.02401 0.00035 -0.02055 1.77624 A17 2.01998 0.00013 0.02949 -0.00121 0.02422 2.04420 A18 1.97575 0.00011 -0.00165 0.00087 -0.00039 1.97536 A19 2.15385 -0.00027 0.00179 -0.00159 0.00119 2.15504 A20 2.15357 0.00016 -0.00014 0.00072 -0.00082 2.15275 A21 2.12216 -0.00005 0.00103 -0.00017 0.00172 2.12388 A22 2.16688 -0.00004 -0.00056 -0.00069 -0.00294 2.16394 A23 1.99405 0.00010 -0.00047 0.00086 0.00120 1.99525 A24 2.16685 -0.00013 0.00111 -0.00191 0.00220 2.16905 A25 2.12196 -0.00002 0.00018 0.00050 -0.00080 2.12115 A26 1.99430 0.00014 -0.00128 0.00140 -0.00140 1.99290 D1 -2.30793 -0.00007 -0.06622 -0.01284 -0.07765 -2.38558 D2 -2.22627 -0.00007 -0.07164 -0.01285 -0.08213 -2.30841 D3 0.83463 -0.00007 -0.06620 -0.01285 -0.07770 0.75693 D4 0.91628 -0.00007 -0.07162 -0.01286 -0.08218 0.83410 D5 3.14028 -0.00003 -0.00023 -0.00022 0.00026 3.14054 D6 -0.00107 -0.00005 -0.00038 0.00031 0.00278 0.00170 D7 -0.00025 -0.00002 -0.00021 -0.00023 0.00020 -0.00004 D8 3.14158 -0.00004 -0.00036 0.00030 0.00272 -3.13888 D9 2.20688 0.00001 0.01499 0.00081 0.01367 2.22055 D10 -1.67543 -0.00021 0.02133 -0.00214 0.01634 -1.65909 D11 -1.79852 0.00000 -0.09480 -0.03476 -0.13426 -1.93278 D12 -1.83932 0.00001 -0.07405 -0.02207 -0.09384 -1.93316 D13 1.34329 -0.00003 -0.09493 -0.03428 -0.13198 1.21131 D14 1.30249 -0.00001 -0.07419 -0.02159 -0.09156 1.21093 D15 -2.05833 -0.00011 0.06192 0.02653 0.08934 -1.96899 D16 2.06857 0.00013 0.05917 0.02843 0.09121 2.15978 D17 -1.49687 -0.00004 0.04507 0.00177 0.04479 -1.45208 D18 1.65902 0.00001 0.04407 0.00279 0.04545 1.70447 D19 -0.00336 -0.00003 0.00030 0.00083 0.00098 -0.00238 D20 -3.13066 0.00002 -0.00071 0.00185 0.00163 -3.12902 D21 3.12769 -0.00008 -0.00115 0.00078 -0.00246 3.12523 D22 0.00040 -0.00003 -0.00215 0.00180 -0.00181 -0.00141 D23 -2.23565 0.00011 -0.00319 0.00530 0.00086 -2.23480 D24 0.89079 0.00014 -0.00390 0.00536 -0.00054 0.89026 D25 -0.00132 0.00004 -0.00359 0.00262 -0.00218 -0.00349 D26 3.12513 0.00007 -0.00430 0.00267 -0.00357 3.12156 D27 -3.13615 0.00001 -0.00236 0.00266 0.00034 -3.13581 D28 -0.00970 0.00004 -0.00307 0.00271 -0.00105 -0.01075 D29 0.82215 0.00001 0.00765 0.00713 0.01446 0.83661 D30 -2.33281 -0.00004 0.00860 0.00617 0.01385 -2.31896 D31 -2.33359 0.00003 0.00699 0.00717 0.01317 -2.32043 D32 0.79463 -0.00001 0.00794 0.00622 0.01256 0.80719 Item Value Threshold Converged? Maximum Force 0.000510 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.134002 0.001800 NO RMS Displacement 0.043722 0.001200 NO Predicted change in Energy=-1.079072D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.741055 -0.732555 -0.590084 2 1 0 -2.102842 -1.435929 -1.107713 3 1 0 -3.745954 -1.105537 -0.448349 4 6 0 -2.341527 0.463759 -0.170962 5 1 0 -2.991883 1.156661 0.344596 6 1 0 -1.338089 0.855722 -0.306412 7 6 0 1.084365 1.639684 0.559584 8 1 0 0.710340 1.368286 1.537498 9 1 0 0.967948 2.689800 0.336150 10 6 0 0.880984 -1.450406 0.493855 11 1 0 1.022532 -2.503600 0.686488 12 1 0 -0.117354 -1.105122 0.727656 13 6 0 1.834051 -0.658331 0.008439 14 1 0 2.832683 -1.037253 -0.223371 15 6 0 1.646536 0.771279 -0.280769 16 1 0 2.024443 1.084001 -1.258327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081660 0.000000 3 H 1.081216 1.801038 0.000000 4 C 1.329080 2.131499 2.124158 0.000000 5 H 2.122659 3.101793 2.512952 1.081146 0.000000 6 H 2.138085 2.545308 3.108777 1.085758 1.802612 7 C 4.645761 4.732606 5.646605 3.695029 4.110393 8 H 4.566428 4.772290 5.470096 3.612603 3.895415 9 H 5.130997 5.341922 6.102532 4.020578 4.246274 10 C 3.848298 3.386510 4.734474 3.806651 4.670993 11 H 4.350956 3.758595 5.097145 4.566983 5.443338 12 H 2.959569 2.724000 3.814410 2.866330 3.677678 13 C 4.614686 4.165283 5.616503 4.327439 5.166898 14 H 5.594092 5.029951 6.582837 5.387786 6.249913 15 C 4.648457 4.428706 5.712222 4.001410 4.696226 16 H 5.143578 4.838100 6.224759 4.541890 5.266704 6 7 8 9 10 6 H 0.000000 7 C 2.689392 0.000000 8 H 2.803353 1.081604 0.000000 9 H 3.015715 1.079917 1.804438 0.000000 10 C 3.298930 3.097473 3.010537 4.144121 0.000000 11 H 4.224147 4.145687 3.976579 5.205489 1.079982 12 H 2.530691 3.001055 2.731056 3.966433 1.081926 13 C 3.529017 2.479246 2.776315 3.473832 1.330920 14 H 4.581003 3.291751 3.659457 4.204905 2.119962 15 C 2.985930 1.332801 2.130488 2.126452 2.474267 16 H 3.502125 2.120692 3.102310 2.497425 3.286466 11 12 13 14 15 11 H 0.000000 12 H 1.804654 0.000000 13 C 2.126812 2.127176 0.000000 14 H 2.500932 3.100287 1.092970 0.000000 15 C 3.471282 2.765703 1.470574 2.163568 0.000000 16 H 4.202025 3.650162 2.162560 2.494815 1.093722 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 -2.843582 -0.436422 -0.267117 2 1 0 -2.349448 -1.223502 -0.820584 3 1 0 -3.861119 -0.687412 -0.001318 4 6 0 -2.269620 0.718301 0.054809 5 1 0 -2.777134 1.496313 0.607984 6 1 0 -1.250720 0.988495 -0.205397 7 6 0 1.325616 1.515471 0.358180 8 1 0 1.036532 1.318206 1.381598 9 1 0 1.301510 2.564821 0.104204 10 6 0 0.775914 -1.531552 0.446564 11 1 0 0.821023 -2.587762 0.667350 12 1 0 -0.145395 -1.067317 0.772504 13 6 0 1.749835 -0.868805 -0.172785 14 1 0 2.667942 -1.366416 -0.495348 15 6 0 1.690044 0.563536 -0.500521 16 1 0 1.987567 0.801401 -1.525767 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3593678 1.5915679 1.2516122 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 130.4748257294 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: "H:\Computational Lab Y3\Exercise 1\Reactants_jmol_wiki_opt_cl8614.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.002857 -0.000499 0.007492 Ang= 0.92 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) = 0.706419108931E-01 A.U. after 12 cycles NFock= 11 Conv=0.64D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001177490 0.002245340 0.000827115 2 1 0.000518935 0.000663536 0.000046289 3 1 -0.000281140 -0.000051720 0.000070280 4 6 -0.000231341 -0.001534282 -0.000795139 5 1 -0.000215632 0.000273754 0.000202249 6 1 -0.000974832 -0.001595287 -0.000389304 7 6 -0.000196772 0.000352972 0.000600803 8 1 0.000052552 -0.000160172 -0.000131211 9 1 -0.000037344 0.000140437 -0.000067407 10 6 -0.001939579 -0.001761427 0.000975562 11 1 0.000208100 -0.000042604 0.000126423 12 1 -0.000618363 -0.000044462 0.000138656 13 6 0.001686645 0.001240036 -0.000770144 14 1 0.000411866 -0.000180885 -0.000156600 15 6 0.000394344 0.000257544 -0.000478216 16 1 0.000045071 0.000197220 -0.000199356 ------------------------------------------------------------------- Cartesian Forces: Max 0.002245340 RMS 0.000782220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002730025 RMS 0.000517028 Search for a local minimum. Step number 38 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 37 38 DE= 3.92D-05 DEPred=-1.08D-06 R=-3.63D+01 Trust test=-3.63D+01 RLast= 3.97D-01 DXMaxT set to 5.80D-01 ITU= -1 1 0 1 1 1 1 1 1 1 1 0 1 0 -1 1 0 0 -1 1 ITU= 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00024 0.00056 0.00107 0.00132 0.00767 Eigenvalues --- 0.01177 0.01463 0.01878 0.02029 0.02290 Eigenvalues --- 0.02399 0.02578 0.02771 0.03359 0.03740 Eigenvalues --- 0.04366 0.05629 0.09464 0.12878 0.13840 Eigenvalues --- 0.14711 0.15643 0.15873 0.16014 0.16071 Eigenvalues --- 0.16172 0.17092 0.19225 0.29445 0.32696 Eigenvalues --- 0.34124 0.34260 0.35025 0.35377 0.35876 Eigenvalues --- 0.36033 0.36538 0.37781 0.41537 0.58182 Eigenvalues --- 0.65119 0.99635 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-2.81584754D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.30240 0.13783 0.55915 -0.13198 0.13260 Iteration 1 RMS(Cart)= 0.05688772 RMS(Int)= 0.00592435 Iteration 2 RMS(Cart)= 0.00418615 RMS(Int)= 0.00078212 Iteration 3 RMS(Cart)= 0.00003282 RMS(Int)= 0.00078182 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00078182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04404 -0.00006 0.00065 0.00022 0.00099 2.04503 R2 2.04320 0.00029 0.00006 -0.00010 -0.00004 2.04316 R3 2.51160 -0.00273 -0.00374 0.00009 -0.00439 2.50720 R4 6.39958 -0.00020 -0.18855 -0.00333 -0.19139 6.20819 R5 5.14761 -0.00024 -0.17353 0.02032 -0.15299 4.99462 R6 2.04307 0.00040 0.00020 -0.00016 0.00004 2.04311 R7 2.05178 -0.00088 -0.00448 0.00060 -0.00482 2.04697 R8 5.08221 0.00052 0.03975 -0.00172 0.03706 5.11928 R9 5.29757 0.00005 0.08231 0.01009 0.09261 5.39017 R10 2.04393 -0.00006 -0.00053 0.00037 -0.00048 2.04345 R11 2.04075 0.00015 0.00010 0.00007 0.00017 2.04092 R12 2.51863 0.00035 0.00082 0.00031 0.00120 2.51983 R13 2.04087 0.00009 0.00000 0.00007 0.00007 2.04094 R14 2.04454 0.00045 0.00054 0.00027 0.00099 2.04553 R15 2.51507 0.00270 0.00445 -0.00005 0.00529 2.52036 R16 2.06541 0.00047 0.00063 0.00034 0.00097 2.06639 R17 2.77898 0.00045 0.00164 0.00000 0.00209 2.78107 R18 2.06684 0.00025 -0.00006 0.00007 0.00001 2.06685 A1 1.96795 -0.00002 0.00571 0.00023 0.00703 1.97498 A2 2.16380 0.00016 -0.01083 -0.00050 -0.01351 2.15029 A3 2.15143 -0.00014 0.00512 0.00027 0.00648 2.15791 A4 1.87165 0.00013 0.05510 -0.00278 0.05224 1.92388 A5 1.59946 0.00007 0.04388 -0.00536 0.03865 1.63811 A6 2.14889 0.00006 0.00757 -0.00010 0.00909 2.15798 A7 2.16931 -0.00005 -0.01556 -0.00029 -0.01909 2.15022 A8 1.96498 -0.00001 0.00799 0.00039 0.01000 1.97499 A9 2.68490 0.00024 -0.09757 -0.00423 -0.10215 2.58274 A10 2.29063 0.00026 -0.08948 -0.00374 -0.09448 2.19615 A11 1.69082 -0.00026 -0.05064 0.00104 -0.04872 1.64210 A12 1.55777 0.00041 0.02278 -0.00629 0.01461 1.57238 A13 1.97554 0.00023 0.00013 0.00059 0.00093 1.97647 A14 2.15609 -0.00011 -0.00215 0.00016 -0.00268 2.15341 A15 2.15149 -0.00012 0.00204 -0.00074 0.00177 2.15326 A16 1.77624 0.00063 0.02507 -0.00158 0.02276 1.79900 A17 2.04420 -0.00065 -0.02493 -0.00794 -0.03181 2.01239 A18 1.97536 -0.00004 0.00080 0.00012 0.00077 1.97613 A19 2.15504 -0.00008 -0.00214 -0.00014 -0.00246 2.15258 A20 2.15275 0.00012 0.00135 0.00002 0.00171 2.15446 A21 2.12388 0.00018 -0.00181 -0.00055 -0.00254 2.12134 A22 2.16394 -0.00037 0.00279 0.00025 0.00339 2.16733 A23 1.99525 0.00018 -0.00096 0.00031 -0.00082 1.99444 A24 2.16905 -0.00036 -0.00262 0.00008 -0.00342 2.16563 A25 2.12115 0.00005 0.00056 -0.00030 0.00069 2.12184 A26 1.99290 0.00032 0.00207 0.00022 0.00273 1.99563 D1 -2.38558 0.00016 0.09912 0.00247 0.10129 -2.28429 D2 -2.30841 0.00032 0.10339 0.00362 0.10638 -2.20203 D3 0.75693 0.00024 0.09885 0.00293 0.10151 0.85843 D4 0.83410 0.00040 0.10311 0.00407 0.10659 0.94069 D5 3.14054 0.00000 0.00038 -0.00009 0.00009 3.14063 D6 0.00170 0.00025 -0.00142 -0.00029 -0.00242 -0.00072 D7 -0.00004 0.00009 0.00008 0.00042 0.00033 0.00029 D8 -3.13888 0.00034 -0.00172 0.00022 -0.00218 -3.14106 D9 2.22055 -0.00022 -0.02121 0.00105 -0.01955 2.20099 D10 -1.65909 -0.00028 -0.02152 -0.00764 -0.02842 -1.68751 D11 -1.93278 -0.00032 0.17017 -0.00227 0.16916 -1.76362 D12 -1.93316 -0.00007 0.12065 -0.00015 0.11975 -1.81342 D13 1.21131 -0.00009 0.16853 -0.00246 0.16688 1.37820 D14 1.21093 0.00017 0.11901 -0.00034 0.11747 1.32840 D15 -1.96899 0.00028 -0.11422 0.00307 -0.11138 -2.08037 D16 2.15978 0.00036 -0.11537 0.00460 -0.11204 2.04774 D17 -1.45208 -0.00007 -0.04576 -0.00249 -0.04796 -1.50004 D18 1.70447 -0.00016 -0.04598 -0.00202 -0.04785 1.65662 D19 -0.00238 -0.00004 -0.00235 0.00041 -0.00195 -0.00433 D20 -3.12902 -0.00013 -0.00257 0.00088 -0.00184 -3.13086 D21 3.12523 -0.00003 -0.00025 0.00047 0.00066 3.12589 D22 -0.00141 -0.00012 -0.00047 0.00094 0.00077 -0.00064 D23 -2.23480 -0.00024 -0.00583 0.01305 0.00730 -2.22749 D24 0.89026 -0.00028 -0.00406 0.01381 0.01006 0.90032 D25 -0.00349 -0.00008 0.00267 0.00043 0.00339 -0.00010 D26 3.12156 -0.00013 0.00444 0.00120 0.00615 3.12771 D27 -3.13581 -0.00008 0.00031 0.00053 0.00084 -3.13497 D28 -0.01075 -0.00012 0.00208 0.00129 0.00360 -0.00716 D29 0.83661 -0.00028 -0.02701 -0.00764 -0.03472 0.80189 D30 -2.31896 -0.00020 -0.02681 -0.00808 -0.03483 -2.35379 D31 -2.32043 -0.00032 -0.02536 -0.00693 -0.03216 -2.35258 D32 0.80719 -0.00023 -0.02517 -0.00737 -0.03227 0.77492 Item Value Threshold Converged? Maximum Force 0.002730 0.000450 NO RMS Force 0.000517 0.000300 NO Maximum Displacement 0.174682 0.001800 NO RMS Displacement 0.058057 0.001200 NO Predicted change in Energy=-4.169186D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.689664 -0.717821 -0.558534 2 1 0 -2.010404 -1.393028 -1.062345 3 1 0 -3.662225 -1.152551 -0.373831 4 6 0 -2.358025 0.517673 -0.206610 5 1 0 -3.031006 1.198371 0.296049 6 1 0 -1.381348 0.946272 -0.395680 7 6 0 1.060108 1.613706 0.569994 8 1 0 0.679946 1.322731 1.539594 9 1 0 0.939313 2.666855 0.363352 10 6 0 0.879511 -1.470873 0.498129 11 1 0 1.029734 -2.524512 0.681750 12 1 0 -0.113854 -1.129423 0.759540 13 6 0 1.821664 -0.673310 -0.006891 14 1 0 2.813933 -1.052835 -0.265874 15 6 0 1.631991 0.760292 -0.280112 16 1 0 2.015503 1.088911 -1.250252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082185 0.000000 3 H 1.081194 1.805656 0.000000 4 C 1.326755 2.122239 2.125688 0.000000 5 H 2.125704 3.098743 2.524681 1.081165 0.000000 6 H 2.123068 2.512465 3.099668 1.083210 1.806492 7 C 4.557454 4.597067 5.553685 3.672606 4.121257 8 H 4.463213 4.624221 5.351885 3.595360 3.915742 9 H 5.047315 5.216905 6.025401 3.976969 4.233723 10 C 3.797714 3.285231 4.635624 3.864273 4.738970 11 H 4.316985 3.683010 5.001101 4.639071 5.522520 12 H 2.922590 2.643039 3.725051 2.946637 3.760748 13 C 4.545149 4.039396 5.517006 4.350647 5.209930 14 H 5.521545 4.901461 6.477825 5.405474 6.288640 15 C 4.575920 4.302989 5.629962 3.998061 4.718836 16 H 5.087372 4.733208 6.166755 4.532466 5.279231 6 7 8 9 10 6 H 0.000000 7 C 2.709004 0.000000 8 H 2.852357 1.081348 0.000000 9 H 2.986973 1.080007 1.804851 0.000000 10 C 3.428260 3.090697 2.988093 4.140354 0.000000 11 H 4.361252 4.139838 3.957211 5.201908 1.080018 12 H 2.692505 2.989794 2.692891 3.959527 1.082449 13 C 3.610193 2.478550 2.771158 3.474526 1.333718 14 H 4.649049 3.299245 3.668368 4.212626 2.121425 15 C 3.021284 1.333434 2.129333 2.128105 2.479915 16 H 3.505601 2.121670 3.101875 2.500362 3.301486 11 12 13 14 15 11 H 0.000000 12 H 1.805580 0.000000 13 C 2.127987 2.131123 0.000000 14 H 2.499437 3.103107 1.093484 0.000000 15 C 3.475317 2.774864 1.471679 2.164398 0.000000 16 H 4.214404 3.673477 2.165397 2.488688 1.093730 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 -2.774927 -0.487559 -0.249579 2 1 0 -2.217645 -1.234614 -0.799551 3 1 0 -3.755619 -0.826716 0.054057 4 6 0 -2.298873 0.720971 0.020807 5 1 0 -2.849582 1.472889 0.568764 6 1 0 -1.315129 1.053538 -0.287395 7 6 0 1.267335 1.519246 0.385436 8 1 0 0.972491 1.288956 1.400004 9 1 0 1.217708 2.573442 0.156038 10 6 0 0.808836 -1.536726 0.442176 11 1 0 0.885009 -2.594685 0.645548 12 1 0 -0.115588 -1.099356 0.796919 13 6 0 1.756000 -0.841725 -0.189218 14 1 0 2.676254 -1.316837 -0.540090 15 6 0 1.664350 0.595814 -0.490748 16 1 0 1.965767 0.863259 -1.507540 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3139392 1.6225588 1.2670638 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 130.6149845939 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: "H:\Computational Lab Y3\Exercise 1\Reactants_jmol_wiki_opt_cl8614.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 -0.003594 0.001218 -0.009447 Ang= -1.17 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) = 0.706076277745E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000093180 -0.000762176 -0.000130497 2 1 -0.000162316 -0.000232057 -0.000125384 3 1 -0.000062002 -0.000032356 -0.000015927 4 6 0.000114482 0.000582023 0.000182685 5 1 -0.000051850 0.000018014 0.000004703 6 1 0.000321423 0.000326847 0.000105590 7 6 -0.000009633 -0.000031192 -0.000046435 8 1 -0.000020473 -0.000028998 0.000089978 9 1 0.000074230 -0.000012799 -0.000086903 10 6 0.000403575 0.000602730 -0.000207119 11 1 0.000126880 0.000056963 -0.000012329 12 1 -0.000093894 0.000074156 -0.000079085 13 6 -0.000515528 -0.000020016 0.000153066 14 1 0.000050492 -0.000102252 -0.000068655 15 6 -0.000089907 -0.000479601 0.000217932 16 1 0.000007702 0.000040715 0.000018380 ------------------------------------------------------------------- Cartesian Forces: Max 0.000762176 RMS 0.000230359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000920299 RMS 0.000167820 Search for a local minimum. Step number 39 out of a maximum of 86 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 34 35 36 37 38 39 DE= -3.43D-05 DEPred=-4.17D-05 R= 8.22D-01 TightC=F SS= 1.41D+00 RLast= 5.12D-01 DXNew= 9.7538D-01 1.5355D+00 Trust test= 8.22D-01 RLast= 5.12D-01 DXMaxT set to 9.75D-01 ITU= 1 -1 1 0 1 1 1 1 1 1 1 1 0 1 0 -1 1 0 0 -1 ITU= 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00025 0.00043 0.00077 0.00133 0.00805 Eigenvalues --- 0.00976 0.01446 0.01821 0.01929 0.02278 Eigenvalues --- 0.02409 0.02575 0.02766 0.03384 0.03785 Eigenvalues --- 0.04388 0.05652 0.08529 0.11545 0.13885 Eigenvalues --- 0.14627 0.15249 0.15804 0.15994 0.16061 Eigenvalues --- 0.16179 0.16865 0.19256 0.29722 0.32660 Eigenvalues --- 0.34022 0.34179 0.34520 0.35313 0.35576 Eigenvalues --- 0.35890 0.36068 0.36672 0.40182 0.58229 Eigenvalues --- 0.64893 1.04316 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-3.07986515D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.95039 0.34044 -0.94141 -0.22600 -0.12342 Iteration 1 RMS(Cart)= 0.01855730 RMS(Int)= 0.00046460 Iteration 2 RMS(Cart)= 0.00043209 RMS(Int)= 0.00029492 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00029492 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04503 0.00001 0.00020 -0.00018 0.00009 2.04513 R2 2.04316 0.00007 -0.00010 0.00017 0.00007 2.04323 R3 2.50720 0.00092 0.00110 -0.00009 0.00071 2.50792 R4 6.20819 0.00006 0.04211 -0.00895 0.03324 6.24143 R5 4.99462 -0.00002 0.06463 0.00418 0.06906 5.06368 R6 2.04311 0.00005 -0.00022 0.00029 0.00007 2.04318 R7 2.04697 0.00027 0.00170 -0.00039 0.00092 2.04789 R8 5.11928 -0.00013 -0.01592 -0.00731 -0.02355 5.09573 R9 5.39017 0.00000 -0.02590 0.00427 -0.02166 5.36852 R10 2.04345 0.00008 0.00037 -0.00009 0.00020 2.04365 R11 2.04092 0.00000 0.00001 0.00010 0.00011 2.04103 R12 2.51983 -0.00006 -0.00006 0.00015 0.00009 2.51992 R13 2.04094 -0.00004 0.00018 -0.00009 0.00009 2.04103 R14 2.04553 0.00007 0.00056 -0.00012 0.00064 2.04617 R15 2.52036 -0.00072 -0.00104 0.00029 -0.00040 2.51996 R16 2.06639 0.00010 0.00040 0.00020 0.00060 2.06699 R17 2.78107 -0.00047 -0.00054 -0.00068 -0.00108 2.77999 R18 2.06685 0.00000 0.00008 -0.00002 0.00006 2.06691 A1 1.97498 0.00000 -0.00070 -0.00018 -0.00057 1.97441 A2 2.15029 -0.00004 0.00115 0.00060 0.00112 2.15142 A3 2.15791 0.00004 -0.00045 -0.00042 -0.00055 2.15736 A4 1.92388 -0.00014 -0.01812 -0.00253 -0.02062 1.90327 A5 1.63811 -0.00015 -0.01874 -0.00409 -0.02246 1.61565 A6 2.15798 -0.00002 -0.00143 -0.00005 -0.00093 2.15706 A7 2.15022 -0.00001 0.00241 0.00015 0.00146 2.15168 A8 1.97499 0.00003 -0.00098 -0.00010 -0.00054 1.97445 A9 2.58274 -0.00008 0.02359 -0.00225 0.02078 2.60353 A10 2.19615 -0.00009 0.02079 -0.00215 0.01814 2.21430 A11 1.64210 0.00007 0.01802 0.00102 0.01948 1.66158 A12 1.57238 -0.00009 -0.01051 -0.00622 -0.01741 1.55497 A13 1.97647 0.00004 0.00078 0.00025 0.00102 1.97749 A14 2.15341 0.00002 0.00092 -0.00028 0.00038 2.15379 A15 2.15326 -0.00006 -0.00170 0.00003 -0.00141 2.15185 A16 1.79900 -0.00010 -0.00966 0.00058 -0.00940 1.78960 A17 2.01239 0.00024 -0.00051 -0.00536 -0.00584 2.00655 A18 1.97613 0.00009 0.00012 0.00025 0.00037 1.97650 A19 2.15258 -0.00017 -0.00053 -0.00021 -0.00095 2.15163 A20 2.15446 0.00007 0.00040 -0.00004 0.00058 2.15504 A21 2.12134 -0.00009 -0.00017 -0.00029 -0.00048 2.12086 A22 2.16733 0.00005 -0.00064 0.00030 -0.00031 2.16703 A23 1.99444 0.00004 0.00081 0.00000 0.00079 1.99523 A24 2.16563 0.00004 -0.00032 0.00057 -0.00005 2.16558 A25 2.12184 -0.00006 -0.00018 -0.00063 -0.00066 2.12118 A26 1.99563 0.00002 0.00048 0.00006 0.00070 1.99632 D1 -2.28429 -0.00009 -0.02468 0.00125 -0.02368 -2.30796 D2 -2.20203 -0.00013 -0.02550 0.00240 -0.02339 -2.22542 D3 0.85843 -0.00010 -0.02437 0.00149 -0.02312 0.83532 D4 0.94069 -0.00014 -0.02518 0.00264 -0.02283 0.91786 D5 3.14063 -0.00003 -0.00006 -0.00021 -0.00037 3.14027 D6 -0.00072 -0.00011 0.00060 -0.00023 -0.00004 -0.00076 D7 0.00029 -0.00004 0.00029 0.00005 0.00025 0.00054 D8 -3.14106 -0.00012 0.00094 0.00003 0.00057 -3.14049 D9 2.20099 0.00009 0.00516 0.00147 0.00663 2.20763 D10 -1.68751 -0.00004 -0.00571 -0.00285 -0.00825 -1.69576 D11 -1.76362 0.00007 -0.05686 -0.00274 -0.05911 -1.82273 D12 -1.81342 0.00003 -0.03748 -0.00095 -0.03856 -1.85198 D13 1.37820 0.00000 -0.05627 -0.00276 -0.05882 1.31938 D14 1.32840 -0.00004 -0.03689 -0.00097 -0.03827 1.29012 D15 -2.08037 -0.00013 0.04200 0.00313 0.04489 -2.03548 D16 2.04774 -0.00006 0.04374 0.00359 0.04703 2.09478 D17 -1.50004 -0.00001 0.01515 -0.00323 0.01223 -1.48781 D18 1.65662 0.00004 0.01602 -0.00349 0.01276 1.66938 D19 -0.00433 -0.00001 0.00111 -0.00047 0.00073 -0.00360 D20 -3.13086 0.00004 0.00197 -0.00073 0.00127 -3.12959 D21 3.12589 -0.00002 0.00058 -0.00035 0.00045 3.12634 D22 -0.00064 0.00002 0.00144 -0.00060 0.00099 0.00035 D23 -2.22749 0.00014 0.01782 0.00686 0.02477 -2.20272 D24 0.90032 0.00017 0.01783 0.00739 0.02530 0.92562 D25 -0.00010 0.00007 0.00045 0.00116 0.00171 0.00162 D26 3.12771 0.00011 0.00046 0.00169 0.00224 3.12996 D27 -3.13497 0.00005 0.00163 0.00099 0.00277 -3.13220 D28 -0.00716 0.00008 0.00164 0.00151 0.00329 -0.00386 D29 0.80189 0.00006 -0.00568 -0.00158 -0.00713 0.79476 D30 -2.35379 0.00002 -0.00649 -0.00135 -0.00764 -2.36142 D31 -2.35258 0.00010 -0.00568 -0.00110 -0.00664 -2.35923 D32 0.77492 0.00005 -0.00649 -0.00087 -0.00715 0.76777 Item Value Threshold Converged? Maximum Force 0.000920 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.058969 0.001800 NO RMS Displacement 0.018798 0.001200 NO Predicted change in Energy=-1.057991D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.693555 -0.725089 -0.570683 2 1 0 -2.024607 -1.406916 -1.079456 3 1 0 -3.675056 -1.143917 -0.396606 4 6 0 -2.341731 0.500171 -0.201578 5 1 0 -3.005995 1.185974 0.305796 6 1 0 -1.356567 0.915067 -0.379643 7 6 0 1.065413 1.620943 0.572769 8 1 0 0.690964 1.331510 1.545167 9 1 0 0.948560 2.674618 0.366233 10 6 0 0.871810 -1.459967 0.506917 11 1 0 1.019408 -2.514072 0.690288 12 1 0 -0.117093 -1.113179 0.779380 13 6 0 1.811893 -0.668716 -0.011163 14 1 0 2.798358 -1.055164 -0.283103 15 6 0 1.627351 0.765437 -0.281931 16 1 0 2.006022 1.093758 -1.254108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082234 0.000000 3 H 1.081233 1.805391 0.000000 4 C 1.327133 2.123257 2.125752 0.000000 5 H 2.125558 3.099214 2.523768 1.081203 0.000000 6 H 2.124652 2.515477 3.100822 1.083695 1.806607 7 C 4.576155 4.630983 5.572808 3.669383 4.103272 8 H 4.490144 4.664970 5.381483 3.597149 3.901888 9 H 5.069598 5.252490 6.044912 3.984550 4.225898 10 C 3.796458 3.302820 4.646529 3.830268 4.698811 11 H 4.310059 3.691045 5.009657 4.601994 5.481063 12 H 2.934526 2.679583 3.747398 2.917909 3.722384 13 C 4.540408 4.050299 5.520960 4.319161 5.172271 14 H 5.509334 4.900907 6.475017 5.370868 6.249801 15 C 4.579877 4.323420 5.636870 3.978748 4.689368 16 H 5.085401 4.746561 6.165805 4.512552 5.249964 6 7 8 9 10 6 H 0.000000 7 C 2.696542 0.000000 8 H 2.840898 1.081453 0.000000 9 H 2.994321 1.080066 1.805597 0.000000 10 C 3.375268 3.087690 2.983792 4.137690 0.000000 11 H 4.306856 4.136941 3.953125 5.199283 1.080068 12 H 2.644506 2.986039 2.686240 3.956477 1.082786 13 C 3.561360 2.478053 2.771199 3.473565 1.333508 14 H 4.599405 3.301085 3.671497 4.213629 2.121223 15 C 2.989265 1.333483 2.129682 2.127404 2.479021 16 H 3.479026 2.121355 3.101909 2.498569 3.302902 11 12 13 14 15 11 H 0.000000 12 H 1.806122 0.000000 13 C 2.127300 2.131547 0.000000 14 H 2.498112 3.103561 1.093803 0.000000 15 C 3.474188 2.774646 1.471110 2.164681 0.000000 16 H 4.215510 3.676039 2.165390 2.487672 1.093762 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 -2.785744 -0.466757 -0.254961 2 1 0 -2.248625 -1.226355 -0.807902 3 1 0 -3.777839 -0.778637 0.040914 4 6 0 -2.275808 0.725536 0.027323 5 1 0 -2.808062 1.488574 0.578213 6 1 0 -1.280926 1.033028 -0.272767 7 6 0 1.290448 1.513142 0.382110 8 1 0 1.001134 1.289043 1.399763 9 1 0 1.255325 2.567445 0.150260 10 6 0 0.788523 -1.532649 0.453262 11 1 0 0.851397 -2.591122 0.658758 12 1 0 -0.124503 -1.079825 0.818996 13 6 0 1.737600 -0.855234 -0.193735 14 1 0 2.644373 -1.347235 -0.557197 15 6 0 1.665752 0.582644 -0.496240 16 1 0 1.963091 0.844990 -1.515592 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3235211 1.6263446 1.2722423 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 130.6901040888 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: "H:\Computational Lab Y3\Exercise 1\Reactants_jmol_wiki_opt_cl8614.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.001254 -0.000620 0.004522 Ang= 0.54 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) = 0.705928431932E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000059590 -0.000283099 -0.000062825 2 1 -0.000130730 -0.000107661 -0.000056283 3 1 -0.000045235 -0.000023511 0.000003986 4 6 0.000073850 0.000186271 0.000033387 5 1 -0.000026867 0.000023443 0.000004041 6 1 0.000088235 0.000129568 0.000084610 7 6 0.000013284 0.000050949 -0.000053540 8 1 -0.000004761 0.000018084 0.000007333 9 1 0.000030520 0.000004890 0.000021297 10 6 0.000095589 0.000309511 -0.000108970 11 1 0.000033290 0.000031541 -0.000014005 12 1 0.000094741 -0.000000249 -0.000062593 13 6 -0.000177026 -0.000144203 0.000099118 14 1 -0.000051889 -0.000005209 -0.000009445 15 6 -0.000044228 -0.000201383 0.000122886 16 1 -0.000008363 0.000011058 -0.000008997 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309511 RMS 0.000097734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000370371 RMS 0.000074007 Search for a local minimum. Step number 40 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 35 36 37 38 39 40 DE= -1.48D-05 DEPred=-1.06D-05 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 1.66D-01 DXNew= 1.6404D+00 4.9855D-01 Trust test= 1.40D+00 RLast= 1.66D-01 DXMaxT set to 9.75D-01 ITU= 1 1 -1 1 0 1 1 1 1 1 1 1 1 0 1 0 -1 1 0 0 ITU= -1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00017 0.00040 0.00068 0.00125 0.00753 Eigenvalues --- 0.00900 0.01456 0.01781 0.01923 0.02279 Eigenvalues --- 0.02418 0.02568 0.02760 0.03394 0.03819 Eigenvalues --- 0.04321 0.05615 0.09306 0.11952 0.13745 Eigenvalues --- 0.14628 0.15056 0.15744 0.15993 0.16061 Eigenvalues --- 0.16172 0.16754 0.19365 0.30240 0.32580 Eigenvalues --- 0.34113 0.34312 0.34876 0.35343 0.35716 Eigenvalues --- 0.35885 0.36124 0.37496 0.39914 0.58301 Eigenvalues --- 0.64783 0.97755 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda=-8.79547175D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.66251 -1.51002 0.12092 0.22682 0.49977 Iteration 1 RMS(Cart)= 0.01069557 RMS(Int)= 0.00036809 Iteration 2 RMS(Cart)= 0.00011630 RMS(Int)= 0.00036031 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00036031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04513 -0.00004 -0.00019 0.00002 -0.00012 2.04500 R2 2.04323 0.00005 0.00014 0.00012 0.00026 2.04349 R3 2.50792 0.00036 0.00042 -0.00004 0.00000 2.50792 R4 6.24143 0.00000 0.01215 0.01228 0.02476 6.26618 R5 5.06368 0.00001 0.01886 0.02849 0.04737 5.11104 R6 2.04318 0.00003 0.00021 0.00001 0.00022 2.04340 R7 2.04789 0.00008 0.00021 0.00026 0.00001 2.04789 R8 5.09573 -0.00004 -0.00763 0.00925 0.00114 5.09686 R9 5.36852 0.00000 -0.01350 0.02403 0.01062 5.37913 R10 2.04365 0.00000 -0.00004 0.00015 -0.00002 2.04363 R11 2.04103 0.00000 0.00003 0.00000 0.00003 2.04106 R12 2.51992 0.00002 -0.00013 0.00026 0.00017 2.52008 R13 2.04103 -0.00003 -0.00001 0.00002 0.00001 2.04105 R14 2.04617 -0.00010 0.00000 -0.00032 -0.00027 2.04590 R15 2.51996 -0.00037 -0.00034 -0.00015 -0.00005 2.51992 R16 2.06699 -0.00004 0.00008 -0.00005 0.00003 2.06702 R17 2.77999 -0.00012 -0.00076 0.00050 -0.00003 2.77996 R18 2.06691 0.00001 -0.00003 0.00014 0.00011 2.06702 A1 1.97441 -0.00001 -0.00081 0.00010 -0.00023 1.97418 A2 2.15142 0.00002 0.00170 -0.00029 0.00044 2.15186 A3 2.15736 0.00000 -0.00089 0.00020 -0.00021 2.15715 A4 1.90327 -0.00008 -0.00690 -0.00512 -0.01201 1.89125 A5 1.61565 -0.00007 -0.00695 -0.00594 -0.01277 1.60288 A6 2.15706 -0.00001 -0.00089 0.00007 -0.00007 2.15698 A7 2.15168 0.00002 0.00196 -0.00033 0.00015 2.15183 A8 1.97445 -0.00001 -0.00107 0.00025 -0.00008 1.97437 A9 2.60353 -0.00003 0.00945 -0.00106 0.00821 2.61174 A10 2.21430 -0.00002 0.00869 0.00046 0.00862 2.22291 A11 1.66158 0.00007 0.00730 0.00148 0.00919 1.67077 A12 1.55497 -0.00007 -0.00336 -0.00873 -0.01292 1.54205 A13 1.97749 -0.00003 -0.00005 -0.00012 -0.00010 1.97739 A14 2.15379 0.00000 0.00033 0.00002 0.00001 2.15380 A15 2.15185 0.00003 -0.00028 0.00011 0.00009 2.15195 A16 1.78960 -0.00007 -0.00285 0.00044 -0.00272 1.78688 A17 2.00655 0.00012 -0.00015 -0.00686 -0.00654 2.00001 A18 1.97650 0.00004 0.00019 0.00019 0.00031 1.97681 A19 2.15163 -0.00005 -0.00037 -0.00029 -0.00073 2.15090 A20 2.15504 0.00001 0.00018 0.00010 0.00041 2.15545 A21 2.12086 -0.00003 0.00011 -0.00013 -0.00015 2.12071 A22 2.16703 0.00002 -0.00029 0.00004 -0.00002 2.16701 A23 1.99523 0.00001 0.00018 0.00010 0.00017 1.99540 A24 2.16558 0.00006 0.00046 0.00016 0.00025 2.16584 A25 2.12118 -0.00004 -0.00046 -0.00008 -0.00035 2.12083 A26 1.99632 -0.00002 -0.00001 -0.00008 0.00010 1.99642 D1 -2.30796 -0.00004 -0.00939 0.00107 -0.00858 -2.31654 D2 -2.22542 -0.00006 -0.00956 0.00118 -0.00866 -2.23409 D3 0.83532 -0.00003 -0.00944 0.00154 -0.00814 0.82718 D4 0.91786 -0.00006 -0.00960 0.00165 -0.00822 0.90964 D5 3.14027 -0.00003 -0.00004 -0.00042 -0.00058 3.13969 D6 -0.00076 -0.00007 0.00040 -0.00065 -0.00064 -0.00140 D7 0.00054 -0.00003 -0.00009 0.00010 -0.00009 0.00045 D8 -3.14049 -0.00006 0.00035 -0.00012 -0.00015 -3.14064 D9 2.20763 0.00005 0.00186 -0.00146 0.00065 2.20828 D10 -1.69576 0.00001 -0.00124 -0.00702 -0.00799 -1.70375 D11 -1.82273 0.00003 -0.02364 -0.00794 -0.03101 -1.85373 D12 -1.85198 0.00000 -0.01479 -0.00513 -0.02023 -1.87221 D13 1.31938 0.00000 -0.02324 -0.00814 -0.03106 1.28832 D14 1.29012 -0.00004 -0.01439 -0.00534 -0.02029 1.26984 D15 -2.03548 -0.00004 0.01775 0.00529 0.02285 -2.01263 D16 2.09478 -0.00007 0.01825 0.00598 0.02371 2.11849 D17 -1.48781 0.00002 0.00630 -0.00436 0.00208 -1.48573 D18 1.66938 0.00003 0.00620 -0.00391 0.00239 1.67177 D19 -0.00360 0.00000 0.00003 -0.00059 -0.00056 -0.00415 D20 -3.12959 0.00001 -0.00006 -0.00014 -0.00025 -3.12984 D21 3.12634 -0.00001 -0.00023 -0.00039 -0.00043 3.12591 D22 0.00035 0.00000 -0.00033 0.00006 -0.00012 0.00022 D23 -2.20272 0.00006 0.00556 0.00829 0.01402 -2.18870 D24 0.92562 0.00007 0.00523 0.00863 0.01413 0.93975 D25 0.00162 0.00004 0.00058 0.00076 0.00146 0.00308 D26 3.12996 0.00004 0.00025 0.00110 0.00157 3.13153 D27 -3.13220 0.00003 0.00112 0.00069 0.00175 -3.13046 D28 -0.00386 0.00004 0.00079 0.00103 0.00186 -0.00201 D29 0.79476 0.00004 -0.00104 0.00080 -0.00023 0.79454 D30 -2.36142 0.00003 -0.00096 0.00038 -0.00052 -2.36194 D31 -2.35923 0.00005 -0.00134 0.00112 -0.00013 -2.35935 D32 0.76777 0.00004 -0.00126 0.00070 -0.00042 0.76735 Item Value Threshold Converged? Maximum Force 0.000370 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.029063 0.001800 NO RMS Displacement 0.010770 0.001200 NO Predicted change in Energy=-3.505446D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.696000 -0.728646 -0.579170 2 1 0 -2.032190 -1.411981 -1.092489 3 1 0 -3.681151 -1.140969 -0.409386 4 6 0 -2.335177 0.491065 -0.200499 5 1 0 -2.994945 1.178279 0.311065 6 1 0 -1.346575 0.899688 -0.373980 7 6 0 1.071189 1.625673 0.575731 8 1 0 0.703744 1.337997 1.551306 9 1 0 0.955948 2.679623 0.369602 10 6 0 0.868455 -1.454919 0.513670 11 1 0 1.015852 -2.508999 0.697390 12 1 0 -0.117560 -1.105950 0.793156 13 6 0 1.806200 -0.666684 -0.013109 14 1 0 2.789134 -1.056252 -0.293328 15 6 0 1.623376 0.767818 -0.283097 16 1 0 1.994878 1.094716 -1.258581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082168 0.000000 3 H 1.081369 1.805312 0.000000 4 C 1.327132 2.123449 2.125750 0.000000 5 H 2.125617 3.099404 2.523656 1.081320 0.000000 6 H 2.124740 2.515976 3.100932 1.083699 1.806661 7 C 4.590025 4.652017 5.586547 3.673310 4.099226 8 H 4.513114 4.694397 5.405265 3.608484 3.904357 9 H 5.084603 5.273320 6.058583 3.993282 4.226939 10 C 3.798304 3.315921 4.652903 3.815777 4.679811 11 H 4.310117 3.701037 5.015805 4.586501 5.461845 12 H 2.945164 2.704648 3.761185 2.907857 3.705328 13 C 4.538070 4.056325 5.522047 4.304243 5.153637 14 H 5.502339 4.900038 6.471881 5.353632 6.230087 15 C 4.580838 4.332413 5.638920 3.969075 4.674440 16 H 5.078443 4.746408 6.159279 4.498145 5.231548 6 7 8 9 10 6 H 0.000000 7 C 2.697145 0.000000 8 H 2.846515 1.081443 0.000000 9 H 3.003780 1.080083 1.805544 0.000000 10 C 3.352380 3.087880 2.983990 4.137976 0.000000 11 H 4.283461 4.136832 3.952969 5.199311 1.080076 12 H 2.625884 2.987000 2.687417 3.957572 1.082644 13 C 3.538890 2.478281 2.771561 3.473783 1.333483 14 H 4.575620 3.301412 3.672050 4.213883 2.121130 15 C 2.974266 1.333571 2.129756 2.127551 2.478972 16 H 3.462060 2.121277 3.101882 2.498456 3.303081 11 12 13 14 15 11 H 0.000000 12 H 1.806195 0.000000 13 C 2.126872 2.131637 0.000000 14 H 2.497305 3.103513 1.093821 0.000000 15 C 3.473898 2.774921 1.471093 2.164793 0.000000 16 H 4.215576 3.676269 2.165486 2.487814 1.093821 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 -2.792127 -0.455404 -0.257650 2 1 0 -2.265899 -1.219477 -0.814754 3 1 0 -3.788817 -0.754846 0.036121 4 6 0 -2.265765 0.728092 0.031419 5 1 0 -2.787797 1.495539 0.586182 6 1 0 -1.266471 1.023387 -0.266264 7 6 0 1.306250 1.510337 0.380710 8 1 0 1.024962 1.289782 1.401372 9 1 0 1.278164 2.564727 0.148219 10 6 0 0.779222 -1.531197 0.460158 11 1 0 0.836500 -2.589766 0.666833 12 1 0 -0.126786 -1.071021 0.833662 13 6 0 1.727241 -0.862528 -0.197351 14 1 0 2.625909 -1.362742 -0.569678 15 6 0 1.664562 0.575645 -0.500411 16 1 0 1.953937 0.834748 -1.522943 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3238049 1.6267646 1.2740723 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 130.7052962402 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: "H:\Computational Lab Y3\Exercise 1\Reactants_jmol_wiki_opt_cl8614.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000612 -0.000604 0.002424 Ang= 0.29 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) = 0.705890219500E-01 A.U. after 10 cycles NFock= 9 Conv=0.90D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046590 -0.000274938 -0.000072039 2 1 -0.000087312 -0.000100820 -0.000031490 3 1 0.000007384 -0.000003563 -0.000000983 4 6 0.000041800 0.000198030 0.000062822 5 1 0.000011058 -0.000017828 -0.000015782 6 1 0.000090040 0.000138815 0.000068792 7 6 0.000038413 -0.000046087 -0.000104365 8 1 0.000006074 0.000015123 0.000009803 9 1 0.000032057 -0.000012679 0.000008974 10 6 0.000163254 0.000233422 -0.000131759 11 1 -0.000024690 -0.000002637 -0.000023196 12 1 0.000060603 0.000015728 -0.000018633 13 6 -0.000183572 -0.000063175 0.000099270 14 1 -0.000043772 0.000024642 0.000017755 15 6 -0.000055214 -0.000095057 0.000123166 16 1 -0.000009534 -0.000008974 0.000007665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274938 RMS 0.000088673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000333070 RMS 0.000065365 Search for a local minimum. Step number 41 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 36 37 38 39 40 41 DE= -3.82D-06 DEPred=-3.51D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 9.12D-02 DXNew= 1.6404D+00 2.7365D-01 Trust test= 1.09D+00 RLast= 9.12D-02 DXMaxT set to 9.75D-01 ITU= 1 1 1 -1 1 0 1 1 1 1 1 1 1 1 0 1 0 -1 1 0 ITU= 0 -1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 Eigenvalues --- 0.00016 0.00040 0.00071 0.00125 0.00661 Eigenvalues --- 0.00855 0.01449 0.01829 0.01914 0.02300 Eigenvalues --- 0.02418 0.02544 0.02777 0.03389 0.03885 Eigenvalues --- 0.04128 0.05677 0.09175 0.12442 0.13634 Eigenvalues --- 0.14634 0.15079 0.15740 0.15992 0.16065 Eigenvalues --- 0.16149 0.16729 0.19354 0.29765 0.32487 Eigenvalues --- 0.34095 0.34327 0.34883 0.35316 0.35702 Eigenvalues --- 0.35884 0.36070 0.37095 0.39862 0.58847 Eigenvalues --- 0.65118 0.98526 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 39 38 37 RFO step: Lambda=-6.33420084D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.60823 -0.75077 0.15950 0.15470 -0.17166 Iteration 1 RMS(Cart)= 0.01032972 RMS(Int)= 0.00014555 Iteration 2 RMS(Cart)= 0.00014453 RMS(Int)= 0.00006380 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00006380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04500 -0.00002 -0.00017 -0.00002 -0.00017 2.04483 R2 2.04349 -0.00001 0.00010 0.00005 0.00016 2.04365 R3 2.50792 0.00033 0.00052 -0.00010 0.00035 2.50827 R4 6.26618 0.00000 0.02913 -0.00074 0.02849 6.29467 R5 5.11104 0.00002 0.03489 0.00314 0.03799 5.14903 R6 2.04340 -0.00003 0.00007 0.00003 0.00010 2.04350 R7 2.04789 0.00009 0.00059 -0.00019 0.00031 2.04821 R8 5.09686 -0.00003 -0.00258 -0.00008 -0.00274 5.09413 R9 5.37913 0.00000 -0.00643 0.00194 -0.00448 5.37465 R10 2.04363 0.00000 0.00010 -0.00013 -0.00005 2.04358 R11 2.04106 -0.00002 0.00002 -0.00002 0.00000 2.04106 R12 2.52008 -0.00010 -0.00004 -0.00017 -0.00022 2.51987 R13 2.04105 0.00000 -0.00001 0.00005 0.00005 2.04110 R14 2.04590 -0.00005 -0.00019 0.00003 -0.00017 2.04574 R15 2.51992 -0.00030 -0.00065 0.00026 -0.00030 2.51962 R16 2.06702 -0.00005 -0.00005 -0.00006 -0.00010 2.06692 R17 2.77996 -0.00014 -0.00017 -0.00030 -0.00043 2.77953 R18 2.06702 -0.00001 0.00009 0.00000 0.00010 2.06712 A1 1.97418 0.00000 -0.00076 -0.00003 -0.00075 1.97343 A2 2.15186 -0.00001 0.00147 0.00006 0.00144 2.15330 A3 2.15715 0.00001 -0.00071 -0.00003 -0.00069 2.15646 A4 1.89125 -0.00007 -0.01024 -0.00144 -0.01163 1.87963 A5 1.60288 -0.00006 -0.00930 -0.00189 -0.01110 1.59179 A6 2.15698 -0.00001 -0.00097 0.00006 -0.00082 2.15617 A7 2.15183 0.00002 0.00202 -0.00008 0.00174 2.15358 A8 1.97437 -0.00001 -0.00105 0.00002 -0.00093 1.97344 A9 2.61174 -0.00002 0.01377 0.00086 0.01450 2.62624 A10 2.22291 -0.00002 0.01317 0.00099 0.01405 2.23696 A11 1.67077 0.00005 0.00942 0.00049 0.00997 1.68074 A12 1.54205 -0.00005 -0.00627 -0.00165 -0.00801 1.53404 A13 1.97739 -0.00002 -0.00014 0.00012 -0.00003 1.97736 A14 2.15380 0.00000 0.00043 -0.00021 0.00015 2.15394 A15 2.15195 0.00001 -0.00030 0.00009 -0.00012 2.15183 A16 1.78688 -0.00010 -0.00346 -0.00097 -0.00444 1.78244 A17 2.00001 0.00010 0.00048 -0.00048 0.00003 2.00004 A18 1.97681 0.00001 0.00008 -0.00007 0.00001 1.97682 A19 2.15090 0.00000 -0.00014 0.00013 -0.00002 2.15088 A20 2.15545 -0.00001 0.00006 -0.00006 0.00001 2.15546 A21 2.12071 -0.00002 0.00023 0.00001 0.00020 2.12092 A22 2.16701 0.00005 -0.00041 0.00004 -0.00029 2.16672 A23 1.99540 -0.00003 0.00018 -0.00006 0.00008 1.99548 A24 2.16584 0.00004 0.00048 -0.00015 0.00028 2.16612 A25 2.12083 -0.00001 -0.00025 0.00001 -0.00022 2.12061 A26 1.99642 -0.00002 -0.00024 0.00015 -0.00007 1.99635 D1 -2.31654 -0.00003 -0.01346 -0.00046 -0.01404 -2.33058 D2 -2.23409 -0.00005 -0.01423 -0.00059 -0.01486 -2.24894 D3 0.82718 -0.00004 -0.01327 -0.00065 -0.01404 0.81314 D4 0.90964 -0.00006 -0.01404 -0.00078 -0.01486 0.89478 D5 3.13969 -0.00001 -0.00025 0.00007 -0.00022 3.13946 D6 -0.00140 -0.00005 0.00005 0.00006 -0.00001 -0.00141 D7 0.00045 -0.00002 -0.00005 -0.00014 -0.00022 0.00022 D8 -3.14064 -0.00005 0.00026 -0.00015 -0.00001 -3.14065 D9 2.20828 0.00003 0.00147 -0.00027 0.00120 2.20948 D10 -1.70375 0.00002 -0.00136 -0.00132 -0.00270 -1.70645 D11 -1.85373 0.00003 -0.03061 -0.00327 -0.03381 -1.88754 D12 -1.87221 0.00000 -0.02089 -0.00216 -0.02307 -1.89528 D13 1.28832 0.00000 -0.03033 -0.00329 -0.03361 1.25471 D14 1.26984 -0.00003 -0.02061 -0.00217 -0.02287 1.24696 D15 -2.01263 -0.00004 0.02095 0.00216 0.02300 -1.98962 D16 2.11849 -0.00005 0.02148 0.00222 0.02366 2.14215 D17 -1.48573 0.00002 0.00640 0.00037 0.00681 -1.47892 D18 1.67177 0.00003 0.00662 -0.00004 0.00663 1.67840 D19 -0.00415 0.00001 -0.00031 0.00057 0.00026 -0.00389 D20 -3.12984 0.00002 -0.00008 0.00016 0.00008 -3.12976 D21 3.12591 -0.00001 -0.00074 0.00086 0.00015 3.12606 D22 0.00022 0.00000 -0.00051 0.00046 -0.00004 0.00019 D23 -2.18870 0.00005 0.00527 0.00180 0.00718 -2.18152 D24 0.93975 0.00005 0.00507 0.00153 0.00671 0.94646 D25 0.00308 0.00001 0.00033 -0.00013 0.00020 0.00328 D26 3.13153 0.00002 0.00013 -0.00040 -0.00027 3.13126 D27 -3.13046 0.00001 0.00074 -0.00048 0.00022 -3.13024 D28 -0.00201 0.00001 0.00054 -0.00075 -0.00025 -0.00226 D29 0.79454 0.00004 0.00277 0.00055 0.00335 0.79788 D30 -2.36194 0.00003 0.00256 0.00093 0.00352 -2.35842 D31 -2.35935 0.00005 0.00258 0.00030 0.00291 -2.35644 D32 0.76735 0.00004 0.00237 0.00068 0.00309 0.77044 Item Value Threshold Converged? Maximum Force 0.000333 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.032817 0.001800 NO RMS Displacement 0.010412 0.001200 NO Predicted change in Energy=-3.704621D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.701652 -0.732294 -0.586881 2 1 0 -2.044230 -1.418491 -1.104396 3 1 0 -3.691697 -1.135671 -0.423684 4 6 0 -2.329853 0.480376 -0.195770 5 1 0 -2.985134 1.168943 0.319839 6 1 0 -1.337011 0.882322 -0.361499 7 6 0 1.077018 1.630935 0.575953 8 1 0 0.713704 1.346085 1.553871 9 1 0 0.963203 2.684738 0.368288 10 6 0 0.865612 -1.449672 0.516520 11 1 0 1.011228 -2.503875 0.701109 12 1 0 -0.119181 -1.098483 0.797193 13 6 0 1.803962 -0.663956 -0.012537 14 1 0 2.785613 -1.055591 -0.294154 15 6 0 1.623077 0.770310 -0.283842 16 1 0 1.990518 1.094780 -1.261729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082077 0.000000 3 H 1.081451 1.804856 0.000000 4 C 1.327318 2.124354 2.125600 0.000000 5 H 2.125372 3.099768 2.522559 1.081375 0.000000 6 H 2.126035 2.519086 3.101727 1.083864 1.806290 7 C 4.606016 4.675977 5.603038 3.677786 4.096354 8 H 4.535100 4.723925 5.429309 3.615789 3.903283 9 H 5.100943 5.296220 6.073783 4.002698 4.229580 10 C 3.802302 3.330995 4.663867 3.800452 4.660909 11 H 4.310788 3.711298 5.025401 4.568694 5.441128 12 H 2.952780 2.724749 3.775552 2.892375 3.685481 13 C 4.542588 4.070635 5.531169 4.293192 5.138622 14 H 5.504569 4.910761 6.479100 5.341990 6.215067 15 C 4.588347 4.348942 5.647933 3.964526 4.664649 16 H 5.080362 4.756099 6.161559 4.492145 5.221492 6 7 8 9 10 6 H 0.000000 7 C 2.695696 0.000000 8 H 2.844143 1.081416 0.000000 9 H 3.012022 1.080083 1.805505 0.000000 10 C 3.325757 3.088424 2.985871 4.138218 0.000000 11 H 4.255548 4.137227 3.954480 5.199498 1.080102 12 H 2.597934 2.988237 2.691128 3.958317 1.082556 13 C 3.518304 2.478163 2.771743 3.473565 1.333324 14 H 4.555882 3.300576 3.670973 4.213083 2.121060 15 C 2.963224 1.333455 2.129710 2.127379 2.478438 16 H 3.453694 2.121089 3.101775 2.498059 3.301791 11 12 13 14 15 11 H 0.000000 12 H 1.806152 0.000000 13 C 2.126739 2.131421 0.000000 14 H 2.497301 3.103337 1.093766 0.000000 15 C 3.473438 2.774254 1.470865 2.164604 0.000000 16 H 4.214506 3.674288 2.165280 2.488468 1.093872 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 -2.801790 -0.443369 -0.261226 2 1 0 -2.287514 -1.213329 -0.821201 3 1 0 -3.804476 -0.727569 0.027544 4 6 0 -2.256999 0.729618 0.037229 5 1 0 -2.769123 1.501639 0.594978 6 1 0 -1.252002 1.012012 -0.254311 7 6 0 1.321416 1.507877 0.376890 8 1 0 1.044548 1.292607 1.399859 9 1 0 1.300244 2.561763 0.141403 10 6 0 0.769120 -1.529506 0.464312 11 1 0 0.818978 -2.588013 0.673349 12 1 0 -0.132336 -1.061669 0.839059 13 6 0 1.720299 -0.869644 -0.197197 14 1 0 2.614122 -1.377322 -0.570919 15 6 0 1.667144 0.567982 -0.503548 16 1 0 1.952421 0.822136 -1.528526 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3301132 1.6242592 1.2738502 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 130.7072353335 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: "H:\Computational Lab Y3\Exercise 1\Reactants_jmol_wiki_opt_cl8614.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000742 -0.000397 0.002453 Ang= 0.30 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) = 0.705856863773E-01 A.U. after 11 cycles NFock= 10 Conv=0.78D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000008420 -0.000030836 0.000013586 2 1 -0.000004840 -0.000017759 -0.000013491 3 1 0.000016256 0.000006323 -0.000001704 4 6 -0.000019929 0.000029142 -0.000000214 5 1 0.000011656 -0.000015654 -0.000007626 6 1 0.000006406 -0.000010126 0.000013021 7 6 -0.000015337 0.000047651 -0.000004834 8 1 0.000001561 0.000008212 0.000020538 9 1 0.000025674 0.000000760 0.000015139 10 6 0.000082999 0.000063007 -0.000044772 11 1 -0.000034220 -0.000003911 -0.000020841 12 1 0.000010085 0.000003415 0.000003523 13 6 -0.000068865 -0.000089267 0.000043334 14 1 -0.000005744 0.000010636 0.000018938 15 6 0.000004358 0.000011519 -0.000035971 16 1 -0.000001641 -0.000013111 0.000001374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089267 RMS 0.000028602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099477 RMS 0.000018165 Search for a local minimum. Step number 42 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 37 38 39 40 41 42 DE= -3.34D-06 DEPred=-3.70D-06 R= 9.00D-01 TightC=F SS= 1.41D+00 RLast= 9.29D-02 DXNew= 1.6404D+00 2.7870D-01 Trust test= 9.00D-01 RLast= 9.29D-02 DXMaxT set to 9.75D-01 ITU= 1 1 1 1 -1 1 0 1 1 1 1 1 1 1 1 0 1 0 -1 1 ITU= 0 0 -1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 Eigenvalues --- 0.00014 0.00046 0.00075 0.00132 0.00635 Eigenvalues --- 0.00896 0.01444 0.01817 0.01906 0.02285 Eigenvalues --- 0.02417 0.02537 0.02741 0.03382 0.03898 Eigenvalues --- 0.04098 0.05743 0.09120 0.12210 0.13622 Eigenvalues --- 0.14640 0.15120 0.15758 0.16001 0.16046 Eigenvalues --- 0.16118 0.16779 0.19373 0.29555 0.32632 Eigenvalues --- 0.34124 0.34269 0.34581 0.35391 0.35527 Eigenvalues --- 0.35885 0.36070 0.36787 0.40139 0.59018 Eigenvalues --- 0.65170 0.99686 En-DIIS/RFO-DIIS IScMMF= 0 using points: 42 41 40 39 38 RFO step: Lambda=-8.39214962D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.23177 0.38396 -0.73308 0.09263 0.02471 Iteration 1 RMS(Cart)= 0.00879359 RMS(Int)= 0.00009036 Iteration 2 RMS(Cart)= 0.00008803 RMS(Int)= 0.00005874 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005874 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04483 0.00000 -0.00015 0.00008 -0.00007 2.04476 R2 2.04365 -0.00002 0.00019 -0.00009 0.00010 2.04375 R3 2.50827 0.00003 0.00011 0.00000 0.00017 2.50843 R4 6.29467 -0.00002 0.02267 0.00071 0.02333 6.31800 R5 5.14903 0.00000 0.03365 0.00260 0.03624 5.18527 R6 2.04350 -0.00002 0.00015 -0.00009 0.00006 2.04356 R7 2.04821 0.00002 0.00009 0.00007 0.00022 2.04843 R8 5.09413 0.00001 0.00191 0.00113 0.00312 5.09725 R9 5.37465 0.00001 0.00575 -0.00003 0.00571 5.38036 R10 2.04358 0.00001 -0.00003 0.00004 0.00002 2.04360 R11 2.04106 0.00000 0.00000 0.00000 0.00001 2.04107 R12 2.51987 0.00004 0.00001 0.00002 0.00001 2.51988 R13 2.04110 0.00000 0.00001 0.00002 0.00003 2.04112 R14 2.04574 -0.00001 -0.00030 0.00016 -0.00015 2.04559 R15 2.51962 -0.00010 -0.00018 -0.00003 -0.00027 2.51935 R16 2.06692 -0.00001 -0.00010 0.00002 -0.00007 2.06684 R17 2.77953 0.00003 -0.00004 0.00003 -0.00004 2.77949 R18 2.06712 -0.00001 0.00008 -0.00003 0.00006 2.06718 A1 1.97343 0.00000 -0.00042 0.00017 -0.00034 1.97308 A2 2.15330 0.00001 0.00081 -0.00033 0.00065 2.15395 A3 2.15646 0.00000 -0.00038 0.00016 -0.00031 2.15615 A4 1.87963 -0.00001 -0.00896 -0.00111 -0.01006 1.86956 A5 1.59179 -0.00002 -0.00875 -0.00141 -0.01014 1.58164 A6 2.15617 -0.00001 -0.00035 0.00013 -0.00034 2.15583 A7 2.15358 0.00001 0.00080 -0.00032 0.00072 2.15430 A8 1.97344 0.00000 -0.00045 0.00019 -0.00038 1.97306 A9 2.62624 0.00000 0.00850 0.00112 0.00957 2.63582 A10 2.23696 0.00000 0.00877 0.00112 0.00994 2.24690 A11 1.68074 0.00004 0.00689 0.00138 0.00819 1.68893 A12 1.53404 -0.00003 -0.00813 -0.00060 -0.00858 1.52546 A13 1.97736 -0.00001 -0.00021 0.00009 -0.00015 1.97721 A14 2.15394 0.00000 0.00006 0.00004 0.00013 2.15407 A15 2.15183 0.00001 0.00015 -0.00013 0.00002 2.15184 A16 1.78244 -0.00004 -0.00216 -0.00096 -0.00307 1.77938 A17 2.00004 0.00002 -0.00255 -0.00006 -0.00272 1.99732 A18 1.97682 -0.00001 0.00013 -0.00011 0.00004 1.97686 A19 2.15088 0.00002 -0.00028 0.00008 -0.00021 2.15067 A20 2.15546 -0.00001 0.00015 0.00003 0.00017 2.15563 A21 2.12092 -0.00001 0.00008 0.00001 0.00010 2.12102 A22 2.16672 0.00002 -0.00013 0.00003 -0.00011 2.16660 A23 1.99548 -0.00001 0.00005 -0.00004 0.00001 1.99549 A24 2.16612 0.00001 0.00031 -0.00012 0.00025 2.16637 A25 2.12061 0.00001 -0.00021 0.00013 -0.00010 2.12051 A26 1.99635 -0.00002 -0.00011 -0.00001 -0.00015 1.99621 D1 -2.33058 0.00000 -0.00826 -0.00033 -0.00860 -2.33918 D2 -2.24894 -0.00001 -0.00866 -0.00081 -0.00945 -2.25839 D3 0.81314 0.00000 -0.00806 -0.00037 -0.00843 0.80472 D4 0.89478 -0.00001 -0.00846 -0.00084 -0.00928 0.88550 D5 3.13946 -0.00001 -0.00037 0.00011 -0.00026 3.13920 D6 -0.00141 -0.00002 -0.00033 0.00005 -0.00026 -0.00167 D7 0.00022 -0.00001 -0.00015 0.00008 -0.00007 0.00015 D8 -3.14065 -0.00001 -0.00011 0.00001 -0.00008 -3.14072 D9 2.20948 0.00000 0.00039 -0.00123 -0.00091 2.20857 D10 -1.70645 0.00000 -0.00387 -0.00201 -0.00594 -1.71239 D11 -1.88754 0.00000 -0.02417 -0.00332 -0.02759 -1.91513 D12 -1.89528 -0.00001 -0.01624 -0.00262 -0.01881 -1.91409 D13 1.25471 -0.00001 -0.02414 -0.00338 -0.02759 1.22711 D14 1.24696 -0.00002 -0.01620 -0.00268 -0.01881 1.22815 D15 -1.98962 -0.00001 0.01689 0.00145 0.01831 -1.97131 D16 2.14215 -0.00001 0.01734 0.00161 0.01903 2.16118 D17 -1.47892 0.00002 0.00261 0.00122 0.00381 -1.47511 D18 1.67840 0.00002 0.00269 0.00123 0.00390 1.68230 D19 -0.00389 0.00000 -0.00032 0.00014 -0.00018 -0.00407 D20 -3.12976 0.00000 -0.00024 0.00015 -0.00008 -3.12984 D21 3.12606 -0.00001 -0.00030 -0.00003 -0.00037 3.12570 D22 0.00019 -0.00001 -0.00022 -0.00002 -0.00027 -0.00008 D23 -2.18152 0.00001 0.00721 0.00093 0.00813 -2.17339 D24 0.94646 0.00001 0.00704 0.00091 0.00792 0.95438 D25 0.00328 -0.00001 0.00066 -0.00056 0.00008 0.00335 D26 3.13126 -0.00002 0.00049 -0.00058 -0.00014 3.13112 D27 -3.13024 -0.00001 0.00078 -0.00033 0.00045 -3.12979 D28 -0.00226 -0.00001 0.00061 -0.00036 0.00023 -0.00202 D29 0.79788 0.00001 0.00233 0.00017 0.00250 0.80038 D30 -2.35842 0.00001 0.00225 0.00016 0.00240 -2.35602 D31 -2.35644 0.00001 0.00217 0.00014 0.00230 -2.35414 D32 0.77044 0.00001 0.00209 0.00014 0.00220 0.77264 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.025449 0.001800 NO RMS Displacement 0.008849 0.001200 NO Predicted change in Energy=-8.969521D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.705347 -0.735349 -0.594092 2 1 0 -2.052380 -1.422253 -1.116209 3 1 0 -3.698507 -1.132995 -0.435473 4 6 0 -2.325910 0.471691 -0.192733 5 1 0 -2.977625 1.160377 0.327279 6 1 0 -1.330175 0.868855 -0.353326 7 6 0 1.082806 1.635555 0.576932 8 1 0 0.724333 1.353198 1.557369 9 1 0 0.970636 2.689376 0.368449 10 6 0 0.862870 -1.445249 0.520466 11 1 0 1.007195 -2.499571 0.705470 12 1 0 -0.120299 -1.092047 0.803986 13 6 0 1.800856 -0.662035 -0.012578 14 1 0 2.780680 -1.055845 -0.297354 15 6 0 1.621735 0.772275 -0.284709 16 1 0 1.984308 1.094476 -1.265195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082039 0.000000 3 H 1.081504 1.804662 0.000000 4 C 1.327406 2.124771 2.125550 0.000000 5 H 2.125286 3.099954 2.522106 1.081404 0.000000 6 H 2.126626 2.520466 3.102120 1.083983 1.806185 7 C 4.619804 4.695350 5.617009 3.683247 4.095757 8 H 4.555603 4.749873 5.451064 3.625451 3.905739 9 H 5.115475 5.314917 6.087505 4.012514 4.234183 10 C 3.805045 3.343339 4.670919 3.788354 4.644999 11 H 4.310952 3.720232 5.031194 4.554640 5.423748 12 H 2.960461 2.743925 3.787019 2.881570 3.669465 13 C 4.544161 4.079628 5.535670 4.283456 5.125483 14 H 5.503387 4.915613 6.481119 5.331189 6.201604 15 C 4.592634 4.359641 5.653120 3.960140 4.656100 16 H 5.078533 4.759304 6.159907 4.485088 5.211631 6 7 8 9 10 6 H 0.000000 7 C 2.697348 0.000000 8 H 2.847165 1.081427 0.000000 9 H 3.021422 1.080086 1.805427 0.000000 10 C 3.305757 3.089160 2.987585 4.138822 0.000000 11 H 4.234458 4.137814 3.955954 5.200009 1.080116 12 H 2.578431 2.989787 2.694478 3.959671 1.082477 13 C 3.501869 2.478314 2.772148 3.473673 1.333183 14 H 4.539463 3.300119 3.670429 4.212628 2.120958 15 C 2.954286 1.333463 2.129801 2.127398 2.478224 16 H 3.445026 2.121062 3.101828 2.498004 3.300971 11 12 13 14 15 11 H 0.000000 12 H 1.806121 0.000000 13 C 2.126506 2.131320 0.000000 14 H 2.497049 3.103215 1.093727 0.000000 15 C 3.473195 2.774101 1.470845 2.164563 0.000000 16 H 4.213721 3.673113 2.165187 2.488936 1.093903 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 -2.808897 -0.433150 -0.264251 2 1 0 -2.303957 -1.206362 -0.828155 3 1 0 -3.815553 -0.706367 0.021485 4 6 0 -2.250079 0.731280 0.042070 5 1 0 -2.753827 1.506056 0.603670 6 1 0 -1.241168 1.003661 -0.245897 7 6 0 1.335495 1.505671 0.374170 8 1 0 1.064124 1.294615 1.399498 9 1 0 1.320618 2.559237 0.136759 10 6 0 0.760705 -1.528066 0.468868 11 1 0 0.804507 -2.586567 0.679363 12 1 0 -0.135913 -1.053709 0.846780 13 6 0 1.713160 -0.875900 -0.198131 14 1 0 2.601702 -1.390206 -0.575251 15 6 0 1.668173 0.561502 -0.506734 16 1 0 1.948125 0.811624 -1.534202 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3330956 1.6225005 1.2740022 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 130.7065964258 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: "H:\Computational Lab Y3\Exercise 1\Reactants_jmol_wiki_opt_cl8614.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000591 -0.000428 0.002109 Ang= 0.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.705848562245E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000465 0.000088057 0.000042248 2 1 0.000035476 0.000019135 0.000007925 3 1 0.000028461 0.000013238 -0.000001101 4 6 -0.000033574 -0.000051405 -0.000026637 5 1 0.000016414 -0.000018504 -0.000006337 6 1 -0.000049904 -0.000070980 -0.000014106 7 6 -0.000006461 0.000018632 0.000004072 8 1 0.000009256 -0.000002296 0.000007438 9 1 0.000017630 -0.000002593 0.000003682 10 6 0.000010504 -0.000077076 -0.000000435 11 1 -0.000050101 -0.000015349 -0.000008154 12 1 -0.000022003 0.000003632 0.000028083 13 6 0.000008597 0.000020407 -0.000011808 14 1 0.000022238 0.000010105 0.000019896 15 6 0.000015200 0.000076992 -0.000050181 16 1 -0.000001269 -0.000011996 0.000005416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088057 RMS 0.000031151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000117249 RMS 0.000022405 Search for a local minimum. Step number 43 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 37 38 39 40 41 42 43 DE= -8.30D-07 DEPred=-8.97D-07 R= 9.26D-01 Trust test= 9.26D-01 RLast= 7.69D-02 DXMaxT set to 9.75D-01 ITU= 0 1 1 1 1 -1 1 0 1 1 1 1 1 1 1 1 0 1 0 -1 ITU= 1 0 0 -1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 Eigenvalues --- 0.00015 0.00048 0.00073 0.00131 0.00600 Eigenvalues --- 0.00872 0.01433 0.01821 0.01894 0.02271 Eigenvalues --- 0.02412 0.02541 0.02723 0.03356 0.03777 Eigenvalues --- 0.04156 0.05781 0.08999 0.12113 0.13616 Eigenvalues --- 0.14655 0.15208 0.15745 0.16001 0.16040 Eigenvalues --- 0.16113 0.16835 0.19405 0.29573 0.32695 Eigenvalues --- 0.34133 0.34172 0.34485 0.35367 0.35488 Eigenvalues --- 0.35889 0.36056 0.36636 0.40241 0.59372 Eigenvalues --- 0.65178 0.98685 En-DIIS/RFO-DIIS IScMMF= 0 using points: 43 42 41 40 39 RFO step: Lambda=-5.79834527D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.64619 -1.04545 0.29370 0.04174 0.06383 Iteration 1 RMS(Cart)= 0.00137034 RMS(Int)= 0.00007983 Iteration 2 RMS(Cart)= 0.00000135 RMS(Int)= 0.00007982 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007982 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04476 0.00000 0.00003 0.00000 0.00004 2.04479 R2 2.04375 -0.00003 -0.00003 -0.00003 -0.00006 2.04368 R3 2.50843 -0.00012 -0.00008 -0.00004 -0.00020 2.50823 R4 6.31800 -0.00003 -0.00103 -0.00115 -0.00209 6.31590 R5 5.18527 -0.00001 -0.00116 0.00228 0.00111 5.18638 R6 2.04356 -0.00002 -0.00003 -0.00002 -0.00006 2.04350 R7 2.04843 -0.00003 -0.00004 -0.00011 -0.00025 2.04818 R8 5.09725 0.00003 0.00449 0.00034 0.00472 5.10197 R9 5.38036 0.00001 0.00574 0.00128 0.00705 5.38741 R10 2.04360 0.00000 0.00002 -0.00004 -0.00004 2.04356 R11 2.04107 -0.00001 -0.00001 -0.00001 -0.00001 2.04105 R12 2.51988 -0.00001 0.00007 -0.00011 -0.00002 2.51985 R13 2.04112 0.00001 -0.00001 0.00002 0.00001 2.04113 R14 2.04559 0.00002 -0.00004 0.00009 0.00005 2.04563 R15 2.51935 0.00008 -0.00002 0.00015 0.00022 2.51957 R16 2.06684 0.00001 -0.00005 0.00007 0.00002 2.06687 R17 2.77949 0.00005 0.00022 -0.00014 0.00012 2.77962 R18 2.06718 -0.00001 -0.00002 0.00000 -0.00002 2.06716 A1 1.97308 0.00000 0.00014 0.00008 0.00033 1.97341 A2 2.15395 0.00000 -0.00027 -0.00014 -0.00064 2.15332 A3 2.15615 -0.00001 0.00013 0.00007 0.00031 2.15646 A4 1.86956 0.00000 0.00072 -0.00099 -0.00027 1.86930 A5 1.58164 0.00000 0.00066 -0.00143 -0.00079 1.58085 A6 2.15583 0.00000 0.00017 0.00010 0.00044 2.15627 A7 2.15430 0.00001 -0.00034 -0.00023 -0.00089 2.15341 A8 1.97306 0.00000 0.00017 0.00012 0.00045 1.97351 A9 2.63582 0.00001 -0.00180 0.00030 -0.00146 2.63435 A10 2.24690 0.00001 -0.00125 0.00039 -0.00095 2.24595 A11 1.68893 0.00001 -0.00090 0.00084 0.00003 1.68895 A12 1.52546 0.00000 0.00013 -0.00125 -0.00131 1.52415 A13 1.97721 0.00001 -0.00014 0.00018 0.00008 1.97729 A14 2.15407 0.00000 0.00000 -0.00007 -0.00013 2.15394 A15 2.15184 -0.00001 0.00014 -0.00012 0.00006 2.15190 A16 1.77938 -0.00001 0.00068 -0.00063 -0.00001 1.77937 A17 1.99732 -0.00003 -0.00070 -0.00064 -0.00120 1.99612 A18 1.97686 -0.00003 -0.00004 -0.00011 -0.00016 1.97670 A19 2.15067 0.00004 0.00001 0.00014 0.00016 2.15083 A20 2.15563 -0.00002 0.00002 -0.00003 0.00001 2.15563 A21 2.12102 0.00000 0.00003 -0.00006 -0.00005 2.12096 A22 2.16660 0.00001 0.00007 0.00010 0.00022 2.16682 A23 1.99549 -0.00001 -0.00009 -0.00005 -0.00017 1.99533 A24 2.16637 -0.00002 0.00002 -0.00008 -0.00013 2.16624 A25 2.12051 0.00002 0.00010 0.00000 0.00013 2.12064 A26 1.99621 0.00000 -0.00012 0.00009 0.00000 1.99621 D1 -2.33918 0.00001 0.00247 0.00001 0.00244 -2.33674 D2 -2.25839 0.00001 0.00223 -0.00015 0.00204 -2.25635 D3 0.80472 0.00001 0.00249 -0.00006 0.00240 0.80712 D4 0.88550 0.00002 0.00226 -0.00021 0.00200 0.88751 D5 3.13920 0.00000 0.00001 0.00006 0.00005 3.13925 D6 -0.00167 0.00001 -0.00010 0.00005 -0.00011 -0.00178 D7 0.00015 0.00000 0.00004 -0.00001 0.00001 0.00016 D8 -3.14072 0.00001 -0.00007 -0.00003 -0.00015 -3.14087 D9 2.20857 -0.00002 -0.00156 -0.00069 -0.00217 2.20640 D10 -1.71239 0.00000 -0.00139 -0.00154 -0.00288 -1.71528 D11 -1.91513 -0.00001 0.00272 -0.00249 0.00036 -1.91477 D12 -1.91409 -0.00001 0.00166 -0.00169 -0.00012 -1.91421 D13 1.22711 -0.00001 0.00262 -0.00250 0.00021 1.22733 D14 1.22815 0.00000 0.00156 -0.00170 -0.00026 1.22789 D15 -1.97131 0.00001 -0.00263 0.00142 -0.00120 -1.97252 D16 2.16118 0.00001 -0.00266 0.00166 -0.00111 2.16007 D17 -1.47511 0.00001 -0.00126 0.00042 -0.00082 -1.47593 D18 1.68230 0.00001 -0.00119 0.00029 -0.00089 1.68141 D19 -0.00407 0.00000 -0.00021 0.00020 -0.00001 -0.00408 D20 -3.12984 0.00000 -0.00014 0.00008 -0.00008 -3.12992 D21 3.12570 -0.00001 -0.00028 0.00024 0.00000 3.12570 D22 -0.00008 -0.00001 -0.00021 0.00011 -0.00006 -0.00014 D23 -2.17339 -0.00002 -0.00068 0.00146 0.00082 -2.17257 D24 0.95438 -0.00002 -0.00067 0.00153 0.00092 0.95530 D25 0.00335 -0.00002 -0.00029 -0.00010 -0.00037 0.00298 D26 3.13112 -0.00003 -0.00029 -0.00003 -0.00027 3.13085 D27 -3.12979 -0.00002 -0.00016 -0.00043 -0.00061 -3.13041 D28 -0.00202 -0.00002 -0.00016 -0.00036 -0.00052 -0.00254 D29 0.80038 0.00000 0.00075 -0.00004 0.00071 0.80108 D30 -2.35602 0.00000 0.00069 0.00008 0.00077 -2.35525 D31 -2.35414 -0.00001 0.00076 0.00002 0.00080 -2.35334 D32 0.77264 0.00000 0.00069 0.00014 0.00086 0.77350 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.004154 0.001800 NO RMS Displacement 0.001371 0.001200 NO Predicted change in Energy=-2.317228D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.704651 -0.735628 -0.594615 2 1 0 -2.050823 -1.420916 -1.117817 3 1 0 -3.697008 -1.134930 -0.435353 4 6 0 -2.326376 0.471548 -0.192918 5 1 0 -2.978053 1.159353 0.328244 6 1 0 -1.331150 0.869182 -0.354621 7 6 0 1.083945 1.636007 0.577298 8 1 0 0.726532 1.353814 1.558144 9 1 0 0.972080 2.689870 0.368897 10 6 0 0.861946 -1.445065 0.520996 11 1 0 1.005842 -2.499480 0.705825 12 1 0 -0.120840 -1.091479 0.805457 13 6 0 1.799940 -0.662071 -0.012645 14 1 0 2.779530 -1.056201 -0.297824 15 6 0 1.621356 0.772350 -0.284895 16 1 0 1.982908 1.094104 -1.265892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082059 0.000000 3 H 1.081471 1.804846 0.000000 4 C 1.327300 2.124332 2.125601 0.000000 5 H 2.125411 3.099780 2.522640 1.081374 0.000000 6 H 2.125915 2.518918 3.101655 1.083852 1.806320 7 C 4.620767 4.695207 5.617924 3.685035 4.097444 8 H 4.557757 4.751168 5.453034 3.628341 3.908249 9 H 5.116712 5.314774 6.089031 4.014524 4.236471 10 C 3.803748 3.342232 4.668496 3.787938 4.643893 11 H 4.309301 3.719163 5.028029 4.553945 5.422273 12 H 2.960221 2.744512 3.785561 2.881700 3.668466 13 C 4.542624 4.077453 5.533418 4.282998 5.124744 14 H 5.501553 4.913015 6.478477 5.330600 6.200839 15 C 4.591759 4.357646 5.652022 3.960243 4.656207 16 H 5.076587 4.755864 6.157909 4.484281 5.211205 6 7 8 9 10 6 H 0.000000 7 C 2.699848 0.000000 8 H 2.850894 1.081406 0.000000 9 H 3.023782 1.080079 1.805450 0.000000 10 C 3.306375 3.089573 2.987932 4.139197 0.000000 11 H 4.234851 4.138221 3.956303 5.200385 1.080119 12 H 2.579695 2.990443 2.695188 3.960260 1.082502 13 C 3.502201 2.478274 2.771891 3.473677 1.333298 14 H 4.539606 3.299822 3.669822 4.212414 2.121040 15 C 2.954916 1.333450 2.129696 2.127412 2.478527 16 H 3.444414 2.121118 3.101792 2.498155 3.301046 11 12 13 14 15 11 H 0.000000 12 H 1.806046 0.000000 13 C 2.126702 2.131450 0.000000 14 H 2.497266 3.103325 1.093738 0.000000 15 C 3.473508 2.774523 1.470910 2.164517 0.000000 16 H 4.213807 3.673285 2.165238 2.489091 1.093893 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 -2.808438 -0.432353 -0.264440 2 1 0 -2.303004 -1.204304 -0.829665 3 1 0 -3.814492 -0.706864 0.022054 4 6 0 -2.250168 0.732115 0.042275 5 1 0 -2.753431 1.506253 0.605130 6 1 0 -1.241761 1.004563 -0.246898 7 6 0 1.337501 1.505379 0.374208 8 1 0 1.067299 1.294477 1.399853 9 1 0 1.323358 2.558962 0.136856 10 6 0 0.759378 -1.528130 0.469362 11 1 0 0.802301 -2.586697 0.679719 12 1 0 -0.136451 -1.053031 0.848284 13 6 0 1.711928 -0.876600 -0.198351 14 1 0 2.599882 -1.391583 -0.575966 15 6 0 1.668042 0.560869 -0.507116 16 1 0 1.946836 0.810544 -1.534996 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3320858 1.6226765 1.2741850 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 130.7060642787 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: "H:\Computational Lab Y3\Exercise 1\Reactants_jmol_wiki_opt_cl8614.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000024 -0.000041 0.000223 Ang= 0.03 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) = 0.705846273428E-01 A.U. after 9 cycles NFock= 8 Conv=0.43D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046649 -0.000048014 -0.000001519 2 1 0.000006114 -0.000024172 -0.000000734 3 1 0.000023296 0.000009492 -0.000004419 4 6 -0.000013319 0.000035636 0.000017336 5 1 0.000013259 -0.000019855 -0.000009374 6 1 0.000020008 0.000027903 0.000003959 7 6 -0.000007491 0.000020033 -0.000002843 8 1 0.000000412 0.000003650 0.000021378 9 1 0.000017176 -0.000001473 0.000003839 10 6 0.000102557 0.000044469 -0.000043069 11 1 -0.000031307 -0.000000920 -0.000014503 12 1 -0.000009731 0.000007011 0.000003332 13 6 -0.000081385 -0.000053848 0.000037132 14 1 0.000008822 0.000002135 0.000011975 15 6 -0.000002242 0.000010157 -0.000031301 16 1 0.000000478 -0.000012202 0.000008811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102557 RMS 0.000028411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087367 RMS 0.000016385 Search for a local minimum. Step number 44 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 37 38 39 40 41 42 43 44 DE= -2.29D-07 DEPred=-2.32D-08 R= 9.88D+00 Trust test= 9.88D+00 RLast= 1.14D-02 DXMaxT set to 9.75D-01 ITU= 0 0 1 1 1 1 -1 1 0 1 1 1 1 1 1 1 1 0 1 0 ITU= -1 1 0 0 -1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 Eigenvalues --- 0.00018 0.00049 0.00074 0.00134 0.00408 Eigenvalues --- 0.00865 0.01286 0.01716 0.01867 0.02138 Eigenvalues --- 0.02409 0.02511 0.02571 0.03178 0.03488 Eigenvalues --- 0.04236 0.05727 0.08962 0.11117 0.13619 Eigenvalues --- 0.14645 0.14987 0.15796 0.16000 0.16039 Eigenvalues --- 0.16124 0.16869 0.19148 0.29712 0.33121 Eigenvalues --- 0.34114 0.34140 0.34572 0.35395 0.35448 Eigenvalues --- 0.35892 0.36067 0.36695 0.39800 0.60002 Eigenvalues --- 0.65191 0.98869 En-DIIS/RFO-DIIS IScMMF= 0 using points: 44 43 42 41 40 RFO step: Lambda=-3.70014015D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.29976 0.82137 -1.37312 -0.35290 0.60489 Iteration 1 RMS(Cart)= 0.00230329 RMS(Int)= 0.00009380 Iteration 2 RMS(Cart)= 0.00000242 RMS(Int)= 0.00009378 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04479 0.00001 0.00005 -0.00001 0.00004 2.04484 R2 2.04368 -0.00003 -0.00010 0.00000 -0.00010 2.04358 R3 2.50823 0.00006 0.00004 -0.00002 -0.00007 2.50816 R4 6.31590 -0.00001 0.00337 -0.00189 0.00161 6.31751 R5 5.18638 0.00000 0.00273 -0.00331 -0.00061 5.18577 R6 2.04350 -0.00003 -0.00011 0.00002 -0.00009 2.04341 R7 2.04818 0.00003 0.00009 -0.00001 -0.00003 2.04815 R8 5.10197 0.00000 0.00492 0.00013 0.00491 5.10689 R9 5.38741 0.00001 0.00322 -0.00175 0.00150 5.38891 R10 2.04356 0.00001 0.00004 0.00001 0.00002 2.04358 R11 2.04105 0.00000 -0.00002 0.00001 -0.00001 2.04105 R12 2.51985 0.00002 -0.00004 0.00003 0.00001 2.51987 R13 2.04113 -0.00001 0.00001 -0.00003 -0.00002 2.04111 R14 2.04563 0.00001 0.00005 0.00004 0.00007 2.04570 R15 2.51957 -0.00009 -0.00013 0.00000 -0.00002 2.51955 R16 2.06687 0.00000 -0.00007 0.00011 0.00004 2.06691 R17 2.77962 0.00002 0.00012 -0.00001 0.00017 2.77979 R18 2.06716 -0.00001 -0.00003 0.00000 -0.00003 2.06713 A1 1.97341 0.00000 0.00004 0.00001 0.00018 1.97359 A2 2.15332 0.00000 -0.00009 0.00001 -0.00034 2.15298 A3 2.15646 0.00000 0.00005 -0.00003 0.00015 2.15661 A4 1.86930 -0.00001 -0.00117 0.00024 -0.00093 1.86837 A5 1.58085 -0.00001 -0.00109 0.00022 -0.00091 1.57994 A6 2.15627 -0.00001 0.00000 -0.00004 0.00015 2.15642 A7 2.15341 0.00001 0.00001 0.00002 -0.00034 2.15307 A8 1.97351 0.00000 -0.00001 0.00001 0.00019 1.97370 A9 2.63435 0.00000 0.00167 0.00015 0.00189 2.63624 A10 2.24595 -0.00001 0.00211 0.00003 0.00203 2.24798 A11 1.68895 0.00002 0.00112 0.00042 0.00164 1.69060 A12 1.52415 -0.00002 -0.00018 0.00053 0.00013 1.52428 A13 1.97729 0.00000 -0.00008 0.00008 0.00005 1.97734 A14 2.15394 0.00000 0.00007 0.00000 0.00000 2.15394 A15 2.15190 0.00000 0.00001 -0.00008 -0.00005 2.15185 A16 1.77937 -0.00003 -0.00068 -0.00004 -0.00078 1.77859 A17 1.99612 0.00002 0.00054 0.00066 0.00140 1.99752 A18 1.97670 -0.00001 -0.00020 -0.00003 -0.00025 1.97645 A19 2.15083 0.00002 0.00026 0.00003 0.00031 2.15114 A20 2.15563 -0.00001 -0.00006 -0.00001 -0.00007 2.15557 A21 2.12096 -0.00001 0.00013 -0.00008 0.00002 2.12098 A22 2.16682 0.00002 0.00003 0.00008 0.00017 2.16700 A23 1.99533 -0.00001 -0.00016 0.00000 -0.00019 1.99514 A24 2.16624 0.00000 0.00001 0.00004 -0.00003 2.16621 A25 2.12064 0.00001 0.00019 -0.00006 0.00017 2.12081 A26 1.99621 -0.00001 -0.00020 0.00002 -0.00014 1.99607 D1 -2.33674 0.00000 -0.00018 0.00001 -0.00020 -2.33695 D2 -2.25635 -0.00001 -0.00100 -0.00013 -0.00116 -2.25752 D3 0.80712 -0.00001 -0.00027 0.00003 -0.00028 0.80684 D4 0.88751 -0.00001 -0.00108 -0.00011 -0.00123 0.88627 D5 3.13925 0.00000 0.00013 0.00003 0.00015 3.13940 D6 -0.00178 -0.00001 0.00006 0.00007 0.00007 -0.00172 D7 0.00016 0.00000 0.00003 0.00005 0.00007 0.00023 D8 -3.14087 -0.00001 -0.00004 0.00008 -0.00001 -3.14088 D9 2.20640 0.00000 -0.00238 -0.00038 -0.00265 2.20375 D10 -1.71528 0.00001 -0.00201 0.00013 -0.00184 -1.71711 D11 -1.91477 0.00001 -0.00355 0.00065 -0.00274 -1.91752 D12 -1.91421 0.00000 -0.00307 0.00022 -0.00295 -1.91716 D13 1.22733 0.00000 -0.00361 0.00068 -0.00282 1.22451 D14 1.22789 -0.00001 -0.00313 0.00025 -0.00303 1.22486 D15 -1.97252 -0.00001 0.00055 -0.00087 -0.00030 -1.97282 D16 2.16007 -0.00001 0.00069 -0.00086 -0.00030 2.15976 D17 -1.47593 0.00001 0.00104 0.00066 0.00172 -1.47421 D18 1.68141 0.00001 0.00100 0.00076 0.00176 1.68317 D19 -0.00408 0.00000 0.00007 -0.00015 -0.00010 -0.00417 D20 -3.12992 0.00000 0.00002 -0.00006 -0.00006 -3.12998 D21 3.12570 -0.00001 -0.00019 -0.00019 -0.00033 3.12537 D22 -0.00014 0.00000 -0.00023 -0.00009 -0.00029 -0.00043 D23 -2.17257 0.00001 -0.00093 -0.00065 -0.00153 -2.17410 D24 0.95530 0.00001 -0.00109 -0.00042 -0.00142 0.95388 D25 0.00298 -0.00001 -0.00096 0.00005 -0.00088 0.00211 D26 3.13085 -0.00001 -0.00112 0.00028 -0.00077 3.13008 D27 -3.13041 -0.00001 -0.00079 -0.00001 -0.00084 -3.13125 D28 -0.00254 0.00000 -0.00095 0.00022 -0.00074 -0.00328 D29 0.80108 0.00001 0.00230 -0.00002 0.00227 0.80336 D30 -2.35525 0.00001 0.00235 -0.00011 0.00224 -2.35301 D31 -2.35334 0.00001 0.00216 0.00020 0.00237 -2.35097 D32 0.77350 0.00001 0.00220 0.00011 0.00234 0.77584 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.006600 0.001800 NO RMS Displacement 0.002304 0.001200 NO Predicted change in Energy=-1.227591D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.705895 -0.736336 -0.595347 2 1 0 -2.051897 -1.420245 -1.120184 3 1 0 -3.698080 -1.136163 -0.436704 4 6 0 -2.327572 0.469954 -0.191172 5 1 0 -2.978947 1.156641 0.331736 6 1 0 -1.332340 0.867677 -0.352506 7 6 0 1.085868 1.637316 0.576552 8 1 0 0.728087 1.356032 1.557539 9 1 0 0.975048 2.691152 0.367476 10 6 0 0.861000 -1.444414 0.520134 11 1 0 1.003777 -2.498932 0.705186 12 1 0 -0.122174 -1.090365 0.802818 13 6 0 1.800302 -0.661759 -0.011671 14 1 0 2.780547 -1.056099 -0.294389 15 6 0 1.622754 0.772679 -0.284993 16 1 0 1.984698 1.093320 -1.266193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082081 0.000000 3 H 1.081416 1.804928 0.000000 4 C 1.327261 2.124127 2.125604 0.000000 5 H 2.125419 3.099651 2.522817 1.081324 0.000000 6 H 2.125672 2.518269 3.101482 1.083835 1.806378 7 C 4.624395 4.698208 5.621835 3.688320 4.100451 8 H 4.561267 4.754601 5.457014 3.630451 3.909533 9 H 5.120941 5.317810 6.093699 4.019092 4.241470 10 C 3.803736 3.343082 4.668594 3.786522 4.641786 11 H 4.308108 3.719232 5.026780 4.551442 5.418927 12 H 2.959022 2.744191 3.784919 2.878609 3.664984 13 C 4.544453 4.079649 5.535153 4.283963 5.125010 14 H 5.503986 4.916000 6.480684 5.332201 6.201615 15 C 4.594633 4.359991 5.654907 3.963019 4.658695 16 H 5.079305 4.757460 6.160569 4.487753 5.214898 6 7 8 9 10 6 H 0.000000 7 C 2.702448 0.000000 8 H 2.851688 1.081417 0.000000 9 H 3.027784 1.080076 1.805487 0.000000 10 C 3.304241 3.090437 2.989377 4.139953 0.000000 11 H 4.232046 4.139061 3.957684 5.201138 1.080110 12 H 2.575501 2.991790 2.697668 3.961476 1.082540 13 C 3.502684 2.478340 2.771922 3.473731 1.333287 14 H 4.540940 3.299236 3.668870 4.211862 2.121060 15 C 2.957392 1.333456 2.129708 2.127387 2.478709 16 H 3.447968 2.121211 3.101863 2.498267 3.300569 11 12 13 14 15 11 H 0.000000 12 H 1.805923 0.000000 13 C 2.126861 2.131435 0.000000 14 H 2.497564 3.103358 1.093761 0.000000 15 C 3.473762 2.774715 1.471000 2.164487 0.000000 16 H 4.213409 3.672629 2.165209 2.489534 1.093877 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 -2.810238 -0.430383 -0.265329 2 1 0 -2.305310 -1.201672 -0.831949 3 1 0 -3.816558 -0.704417 0.020478 4 6 0 -2.250681 0.732832 0.043622 5 1 0 -2.752927 1.506512 0.607918 6 1 0 -1.241913 1.004340 -0.245113 7 6 0 1.340786 1.505245 0.372936 8 1 0 1.069986 1.295849 1.398745 9 1 0 1.328622 2.558601 0.134487 10 6 0 0.756864 -1.528002 0.469125 11 1 0 0.797667 -2.586511 0.680150 12 1 0 -0.139111 -1.051490 0.846031 13 6 0 1.711598 -0.878010 -0.196943 14 1 0 2.600031 -1.394162 -0.571892 15 6 0 1.670016 0.559272 -0.507318 16 1 0 1.949438 0.807226 -1.535427 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3333749 1.6210769 1.2732112 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 130.6942267507 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: "H:\Computational Lab Y3\Exercise 1\Reactants_jmol_wiki_opt_cl8614.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000158 0.000030 0.000440 Ang= 0.05 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) = 0.705844852111E-01 A.U. after 9 cycles NFock= 8 Conv=0.63D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000032460 -0.000095944 -0.000022777 2 1 -0.000014591 -0.000041506 -0.000006569 3 1 0.000003697 -0.000000239 -0.000003196 4 6 0.000015541 0.000065591 0.000028227 5 1 0.000001603 -0.000004311 -0.000003998 6 1 0.000033474 0.000063680 0.000012890 7 6 0.000013847 -0.000002578 -0.000018717 8 1 0.000000304 0.000004757 0.000011279 9 1 0.000005245 -0.000001564 0.000003116 10 6 0.000070339 0.000080830 -0.000040105 11 1 -0.000001122 0.000008053 -0.000007175 12 1 -0.000003001 0.000003870 -0.000014117 13 6 -0.000067018 -0.000035420 0.000034927 14 1 -0.000006154 -0.000002396 -0.000003608 15 6 -0.000019994 -0.000038963 0.000020490 16 1 0.000000291 -0.000003860 0.000009333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095944 RMS 0.000031335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000125085 RMS 0.000022795 Search for a local minimum. Step number 45 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 37 38 39 40 41 42 43 44 45 DE= -1.42D-07 DEPred=-1.23D-07 R= 1.16D+00 Trust test= 1.16D+00 RLast= 1.12D-02 DXMaxT set to 9.75D-01 ITU= 0 0 0 1 1 1 1 -1 1 0 1 1 1 1 1 1 1 1 0 1 ITU= 0 -1 1 0 0 -1 1 1 1 1 1 0 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 Eigenvalues --- 0.00018 0.00048 0.00067 0.00128 0.00353 Eigenvalues --- 0.00817 0.01239 0.01752 0.01859 0.02154 Eigenvalues --- 0.02405 0.02471 0.02566 0.03144 0.03502 Eigenvalues --- 0.04275 0.05764 0.09043 0.11035 0.13586 Eigenvalues --- 0.14667 0.14974 0.15769 0.16005 0.16039 Eigenvalues --- 0.16115 0.16929 0.19155 0.29438 0.32832 Eigenvalues --- 0.34106 0.34294 0.34675 0.35378 0.35547 Eigenvalues --- 0.35890 0.36075 0.36808 0.39857 0.59934 Eigenvalues --- 0.65328 0.97558 En-DIIS/RFO-DIIS IScMMF= 0 using points: 45 44 43 42 41 RFO step: Lambda=-4.81842807D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.37277 -0.66231 0.28723 0.18450 -0.18219 Iteration 1 RMS(Cart)= 0.00235006 RMS(Int)= 0.00002483 Iteration 2 RMS(Cart)= 0.00000724 RMS(Int)= 0.00002396 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002396 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04484 0.00001 -0.00003 0.00003 0.00000 2.04484 R2 2.04358 0.00000 0.00001 -0.00002 -0.00001 2.04357 R3 2.50816 0.00013 0.00009 0.00001 0.00013 2.50829 R4 6.31751 0.00000 0.00634 -0.00190 0.00442 6.32193 R5 5.18577 0.00000 0.00629 -0.00198 0.00431 5.19008 R6 2.04341 -0.00001 0.00000 -0.00001 -0.00001 2.04340 R7 2.04815 0.00004 0.00012 0.00000 0.00014 2.04829 R8 5.10689 -0.00001 -0.00004 -0.00047 -0.00048 5.10641 R9 5.38891 0.00000 -0.00231 0.00040 -0.00192 5.38699 R10 2.04358 0.00001 0.00001 0.00001 0.00002 2.04360 R11 2.04105 0.00000 0.00000 0.00000 0.00000 2.04105 R12 2.51987 0.00000 -0.00003 0.00001 -0.00003 2.51984 R13 2.04111 -0.00001 0.00000 -0.00002 -0.00002 2.04110 R14 2.04570 0.00000 -0.00002 0.00005 0.00003 2.04573 R15 2.51955 -0.00011 -0.00013 0.00000 -0.00015 2.51940 R16 2.06691 0.00000 -0.00001 0.00002 0.00001 2.06692 R17 2.77979 -0.00003 -0.00005 0.00001 -0.00005 2.77974 R18 2.06713 -0.00001 0.00001 -0.00002 -0.00001 2.06712 A1 1.97359 0.00000 -0.00016 0.00000 -0.00020 1.97340 A2 2.15298 0.00000 0.00032 0.00000 0.00039 2.15337 A3 2.15661 0.00000 -0.00016 0.00000 -0.00019 2.15642 A4 1.86837 -0.00002 -0.00236 0.00000 -0.00236 1.86601 A5 1.57994 -0.00002 -0.00211 -0.00011 -0.00221 1.57773 A6 2.15642 -0.00001 -0.00022 0.00001 -0.00025 2.15616 A7 2.15307 0.00001 0.00045 -0.00003 0.00052 2.15359 A8 1.97370 0.00000 -0.00023 0.00001 -0.00027 1.97343 A9 2.63624 -0.00001 0.00375 -0.00016 0.00359 2.63983 A10 2.24798 -0.00001 0.00357 -0.00014 0.00346 2.25144 A11 1.69060 0.00002 0.00240 -0.00007 0.00230 1.69290 A12 1.52428 -0.00002 -0.00101 -0.00035 -0.00131 1.52297 A13 1.97734 -0.00001 -0.00001 0.00000 -0.00001 1.97733 A14 2.15394 0.00000 0.00006 -0.00002 0.00006 2.15399 A15 2.15185 0.00001 -0.00006 0.00002 -0.00004 2.15181 A16 1.77859 -0.00003 -0.00109 0.00009 -0.00097 1.77761 A17 1.99752 0.00004 0.00088 -0.00007 0.00077 1.99830 A18 1.97645 0.00000 -0.00004 -0.00001 -0.00004 1.97641 A19 2.15114 -0.00001 0.00007 -0.00002 0.00005 2.15119 A20 2.15557 0.00000 -0.00003 0.00002 -0.00001 2.15556 A21 2.12098 -0.00001 0.00006 0.00000 0.00007 2.12105 A22 2.16700 0.00001 -0.00005 0.00000 -0.00007 2.16693 A23 1.99514 0.00000 -0.00001 0.00000 0.00000 1.99513 A24 2.16621 0.00001 0.00008 -0.00002 0.00008 2.16628 A25 2.12081 -0.00001 -0.00001 0.00002 -0.00001 2.12081 A26 1.99607 -0.00001 -0.00007 0.00000 -0.00007 1.99600 D1 -2.33695 -0.00001 -0.00332 0.00026 -0.00305 -2.34000 D2 -2.25752 -0.00002 -0.00371 0.00026 -0.00343 -2.26095 D3 0.80684 -0.00001 -0.00334 0.00031 -0.00302 0.80382 D4 0.88627 -0.00002 -0.00372 0.00031 -0.00340 0.88287 D5 3.13940 0.00000 0.00000 -0.00001 0.00000 3.13940 D6 -0.00172 -0.00001 0.00006 -0.00005 0.00002 -0.00169 D7 0.00023 0.00000 -0.00002 0.00005 0.00003 0.00026 D8 -3.14088 -0.00002 0.00004 0.00000 0.00006 -3.14082 D9 2.20375 0.00001 -0.00014 -0.00017 -0.00033 2.20341 D10 -1.71711 0.00001 -0.00033 -0.00017 -0.00052 -1.71763 D11 -1.91752 0.00001 -0.00722 0.00035 -0.00692 -1.92443 D12 -1.91716 0.00000 -0.00523 0.00021 -0.00500 -1.92216 D13 1.22451 0.00000 -0.00717 0.00031 -0.00689 1.21762 D14 1.22486 -0.00001 -0.00518 0.00017 -0.00497 1.21989 D15 -1.97282 -0.00001 0.00438 -0.00032 0.00406 -1.96875 D16 2.15976 -0.00002 0.00448 -0.00030 0.00420 2.16397 D17 -1.47421 0.00000 0.00211 -0.00031 0.00179 -1.47242 D18 1.68317 0.00001 0.00211 -0.00026 0.00184 1.68501 D19 -0.00417 0.00000 0.00002 -0.00002 -0.00001 -0.00419 D20 -3.12998 0.00001 0.00001 0.00002 0.00003 -3.12994 D21 3.12537 0.00000 -0.00009 0.00000 -0.00011 3.12527 D22 -0.00043 0.00000 -0.00010 0.00005 -0.00006 -0.00049 D23 -2.17410 0.00002 0.00048 -0.00001 0.00046 -2.17364 D24 0.95388 0.00002 0.00041 -0.00001 0.00038 0.95425 D25 0.00211 0.00001 -0.00018 0.00004 -0.00015 0.00195 D26 3.13008 0.00001 -0.00026 0.00004 -0.00024 3.12984 D27 -3.13125 0.00001 -0.00010 0.00012 0.00002 -3.13123 D28 -0.00328 0.00001 -0.00017 0.00011 -0.00007 -0.00334 D29 0.80336 0.00001 0.00125 0.00047 0.00172 0.80507 D30 -2.35301 0.00001 0.00125 0.00043 0.00167 -2.35134 D31 -2.35097 0.00002 0.00118 0.00047 0.00164 -2.34934 D32 0.77584 0.00001 0.00118 0.00043 0.00159 0.77744 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.006579 0.001800 NO RMS Displacement 0.002355 0.001200 NO Predicted change in Energy=-1.072893D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.706939 -0.737186 -0.596803 2 1 0 -2.054180 -1.421447 -1.122722 3 1 0 -3.700071 -1.135267 -0.439738 4 6 0 -2.326576 0.467515 -0.189589 5 1 0 -2.977223 1.154085 0.334373 6 1 0 -1.330544 0.864196 -0.349047 7 6 0 1.087280 1.638670 0.576249 8 1 0 0.730136 1.358280 1.557736 9 1 0 0.977000 2.692447 0.366582 10 6 0 0.860002 -1.443300 0.520110 11 1 0 1.002189 -2.497828 0.705516 12 1 0 -0.123293 -1.088826 0.801895 13 6 0 1.799919 -0.661176 -0.011191 14 1 0 2.780279 -1.055866 -0.293038 15 6 0 1.622931 0.773176 -0.285182 16 1 0 1.984268 1.092985 -1.266872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082081 0.000000 3 H 1.081411 1.804805 0.000000 4 C 1.327329 2.124410 2.125552 0.000000 5 H 2.125334 3.099758 2.522477 1.081321 0.000000 6 H 2.126092 2.519203 3.101730 1.083910 1.806280 7 C 4.627832 4.703146 5.625449 3.689515 4.100428 8 H 4.565796 4.760688 5.462088 3.631817 3.909325 9 H 5.124636 5.322613 6.097257 4.021600 4.243050 10 C 3.803834 3.345419 4.670166 3.782746 4.637370 11 H 4.307380 3.720543 5.027865 4.546993 5.413865 12 H 2.958924 2.746472 3.786443 2.873968 3.659801 13 C 4.545381 4.082596 5.536994 4.281791 5.122077 14 H 5.504851 4.918741 6.482496 5.330231 6.198899 15 C 4.596311 4.363369 5.656889 3.962471 4.657291 16 H 5.079954 4.759434 6.161247 4.487218 5.213838 6 7 8 9 10 6 H 0.000000 7 C 2.702195 0.000000 8 H 2.850674 1.081429 0.000000 9 H 3.029751 1.080078 1.805489 0.000000 10 C 3.298252 3.090849 2.990382 4.140249 0.000000 11 H 4.225748 4.139391 3.958517 5.201390 1.080102 12 H 2.568349 2.992597 2.699623 3.962091 1.082555 13 C 3.498673 2.478353 2.772034 3.473715 1.333208 14 H 4.537471 3.298852 3.668317 4.211503 2.121032 15 C 2.955568 1.333441 2.129736 2.127351 2.478573 16 H 3.447133 2.121192 3.101877 2.498207 3.300003 11 12 13 14 15 11 H 0.000000 12 H 1.805903 0.000000 13 C 2.126812 2.131370 0.000000 14 H 2.497592 3.103336 1.093765 0.000000 15 C 3.473653 2.774543 1.470973 2.164465 0.000000 16 H 4.212924 3.671772 2.165133 2.489889 1.093873 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 -2.812139 -0.427599 -0.266233 2 1 0 -2.309655 -1.199974 -0.833549 3 1 0 -3.819705 -0.698422 0.018224 4 6 0 -2.248860 0.733254 0.045116 5 1 0 -2.749221 1.507609 0.610154 6 1 0 -1.238878 1.002270 -0.241987 7 6 0 1.344270 1.504767 0.371772 8 1 0 1.074078 1.296905 1.398065 9 1 0 1.333915 2.557914 0.132311 10 6 0 0.754036 -1.527624 0.469628 11 1 0 0.792937 -2.586040 0.681437 12 1 0 -0.141459 -1.049402 0.845548 13 6 0 1.710162 -0.879694 -0.196296 14 1 0 2.598064 -1.397469 -0.570276 15 6 0 1.670887 0.557361 -0.507892 16 1 0 1.949789 0.803827 -1.536496 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3352144 1.6205539 1.2731129 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 130.6951765744 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: "H:\Computational Lab Y3\Exercise 1\Reactants_jmol_wiki_opt_cl8614.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000189 -0.000051 0.000576 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) = 0.705843860889E-01 A.U. after 9 cycles NFock= 8 Conv=0.66D-08 -V/T= 1.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006206 -0.000009773 -0.000001596 2 1 0.000000397 -0.000010479 0.000002852 3 1 -0.000004714 -0.000003233 0.000000150 4 6 0.000007183 0.000000424 0.000000208 5 1 -0.000003372 0.000003926 0.000000969 6 1 -0.000004983 0.000013103 -0.000002144 7 6 0.000011295 0.000003016 -0.000002820 8 1 0.000002600 0.000002504 0.000002824 9 1 0.000000728 -0.000000476 0.000003552 10 6 -0.000000381 0.000023359 -0.000009317 11 1 0.000001930 0.000002010 -0.000000086 12 1 -0.000000415 -0.000002323 -0.000007421 13 6 -0.000005717 -0.000006188 0.000005604 14 1 -0.000003729 -0.000001413 -0.000004321 15 6 -0.000008900 -0.000014722 0.000009750 16 1 0.000001870 0.000000265 0.000001796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023359 RMS 0.000006427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020563 RMS 0.000004915 Search for a local minimum. Step number 46 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 37 38 39 40 41 42 43 44 45 46 DE= -9.91D-08 DEPred=-1.07D-07 R= 9.24D-01 Trust test= 9.24D-01 RLast= 1.81D-02 DXMaxT set to 9.75D-01 ITU= 0 0 0 0 1 1 1 1 -1 1 0 1 1 1 1 1 1 1 1 0 ITU= 1 0 -1 1 0 0 -1 1 1 1 1 1 0 0 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00018 0.00052 0.00077 0.00122 0.00320 Eigenvalues --- 0.00851 0.01222 0.01791 0.01848 0.02167 Eigenvalues --- 0.02398 0.02454 0.02568 0.03106 0.03517 Eigenvalues --- 0.04053 0.05745 0.09048 0.11156 0.13575 Eigenvalues --- 0.14675 0.15021 0.15740 0.16006 0.16039 Eigenvalues --- 0.16120 0.16780 0.19168 0.29343 0.32675 Eigenvalues --- 0.34107 0.34296 0.34619 0.35386 0.35579 Eigenvalues --- 0.35891 0.36078 0.36762 0.40042 0.60029 Eigenvalues --- 0.65409 0.93403 En-DIIS/RFO-DIIS IScMMF= 0 using points: 46 45 44 43 42 RFO step: Lambda=-3.63377910D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.10590 -0.05652 0.00767 -0.13261 0.07556 Iteration 1 RMS(Cart)= 0.00052681 RMS(Int)= 0.00000281 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04484 0.00000 0.00001 0.00000 0.00001 2.04484 R2 2.04357 0.00001 -0.00002 0.00001 -0.00001 2.04356 R3 2.50829 0.00002 -0.00001 -0.00001 -0.00003 2.50826 R4 6.32193 -0.00001 -0.00134 -0.00118 -0.00251 6.31941 R5 5.19008 0.00000 -0.00225 -0.00108 -0.00333 5.18675 R6 2.04340 0.00000 -0.00001 0.00001 -0.00001 2.04339 R7 2.04829 0.00001 -0.00002 0.00000 -0.00002 2.04827 R8 5.10641 0.00000 0.00023 0.00038 0.00060 5.10701 R9 5.38699 0.00001 -0.00016 0.00063 0.00047 5.38746 R10 2.04360 0.00000 0.00000 0.00001 0.00001 2.04362 R11 2.04105 0.00000 0.00000 0.00000 0.00000 2.04105 R12 2.51984 0.00000 0.00000 0.00001 0.00001 2.51984 R13 2.04110 0.00000 0.00000 0.00000 -0.00001 2.04109 R14 2.04573 0.00000 0.00002 0.00000 0.00002 2.04576 R15 2.51940 -0.00002 0.00002 -0.00001 0.00001 2.51940 R16 2.06692 0.00000 0.00001 0.00001 0.00002 2.06693 R17 2.77974 -0.00001 0.00001 0.00000 0.00002 2.77975 R18 2.06712 0.00000 -0.00001 0.00000 -0.00001 2.06711 A1 1.97340 0.00000 0.00003 0.00000 0.00003 1.97343 A2 2.15337 0.00000 -0.00006 0.00000 -0.00007 2.15331 A3 2.15642 0.00000 0.00003 0.00000 0.00004 2.15645 A4 1.86601 -0.00001 0.00045 0.00007 0.00052 1.86653 A5 1.57773 -0.00001 0.00044 -0.00001 0.00043 1.57817 A6 2.15616 0.00000 0.00003 0.00000 0.00004 2.15620 A7 2.15359 0.00000 -0.00007 -0.00001 -0.00009 2.15350 A8 1.97343 0.00000 0.00004 0.00001 0.00005 1.97349 A9 2.63983 0.00000 -0.00033 -0.00022 -0.00055 2.63928 A10 2.25144 0.00000 -0.00034 -0.00018 -0.00052 2.25093 A11 1.69290 0.00000 -0.00029 0.00000 -0.00028 1.69262 A12 1.52297 -0.00001 0.00044 -0.00014 0.00030 1.52326 A13 1.97733 0.00000 0.00002 -0.00001 0.00000 1.97733 A14 2.15399 0.00000 -0.00001 0.00001 -0.00001 2.15399 A15 2.15181 0.00000 0.00000 0.00001 0.00000 2.15181 A16 1.77761 -0.00001 0.00009 -0.00003 0.00006 1.77767 A17 1.99830 0.00001 0.00029 0.00002 0.00032 1.99861 A18 1.97641 0.00000 -0.00003 0.00001 -0.00002 1.97639 A19 2.15119 0.00000 0.00005 -0.00003 0.00001 2.15121 A20 2.15556 0.00000 -0.00002 0.00002 0.00001 2.15556 A21 2.12105 0.00000 0.00000 0.00000 -0.00001 2.12104 A22 2.16693 0.00000 0.00002 0.00001 0.00003 2.16696 A23 1.99513 0.00000 -0.00002 0.00000 -0.00002 1.99511 A24 2.16628 0.00000 -0.00002 0.00001 -0.00002 2.16627 A25 2.12081 0.00000 0.00002 0.00000 0.00002 2.12083 A26 1.99600 0.00000 0.00000 0.00000 -0.00001 1.99599 D1 -2.34000 0.00000 0.00046 0.00025 0.00071 -2.33929 D2 -2.26095 0.00000 0.00041 0.00023 0.00064 -2.26031 D3 0.80382 0.00000 0.00044 0.00027 0.00071 0.80454 D4 0.88287 0.00000 0.00039 0.00026 0.00065 0.88352 D5 3.13940 0.00000 0.00003 -0.00002 0.00001 3.13940 D6 -0.00169 0.00000 0.00002 -0.00003 -0.00002 -0.00171 D7 0.00026 0.00000 0.00001 0.00000 0.00001 0.00028 D8 -3.14082 0.00000 0.00000 -0.00001 -0.00001 -3.14083 D9 2.20341 0.00000 -0.00022 -0.00009 -0.00031 2.20310 D10 -1.71763 0.00000 0.00014 -0.00014 0.00000 -1.71763 D11 -1.92443 0.00000 0.00124 0.00060 0.00184 -1.92260 D12 -1.92216 0.00000 0.00074 0.00036 0.00110 -1.92106 D13 1.21762 0.00000 0.00123 0.00059 0.00182 1.21944 D14 1.21989 0.00000 0.00073 0.00035 0.00108 1.22097 D15 -1.96875 0.00000 -0.00104 -0.00049 -0.00152 -1.97027 D16 2.16397 0.00000 -0.00107 -0.00048 -0.00155 2.16241 D17 -1.47242 0.00000 -0.00006 -0.00010 -0.00016 -1.47258 D18 1.68501 0.00000 -0.00006 -0.00007 -0.00013 1.68487 D19 -0.00419 0.00000 0.00001 -0.00003 -0.00002 -0.00420 D20 -3.12994 0.00000 0.00000 0.00001 0.00001 -3.12993 D21 3.12527 0.00000 0.00000 -0.00002 -0.00002 3.12525 D22 -0.00049 0.00000 0.00000 0.00002 0.00001 -0.00048 D23 -2.17364 0.00001 -0.00059 0.00011 -0.00048 -2.17412 D24 0.95425 0.00001 -0.00058 0.00013 -0.00045 0.95381 D25 0.00195 0.00000 -0.00009 0.00006 -0.00002 0.00193 D26 3.12984 0.00000 -0.00007 0.00008 0.00001 3.12986 D27 -3.13123 0.00000 -0.00011 0.00007 -0.00004 -3.13127 D28 -0.00334 0.00000 -0.00009 0.00008 -0.00001 -0.00335 D29 0.80507 0.00000 0.00015 0.00008 0.00023 0.80530 D30 -2.35134 0.00000 0.00015 0.00005 0.00020 -2.35114 D31 -2.34934 0.00000 0.00016 0.00010 0.00026 -2.34907 D32 0.77744 0.00000 0.00017 0.00007 0.00024 0.77767 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001514 0.001800 YES RMS Displacement 0.000527 0.001200 YES Predicted change in Energy=-1.469540D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0821 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0814 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3273 -DE/DX = 0.0 ! ! R4 R(2,10) 3.3454 -DE/DX = 0.0 ! ! R5 R(2,12) 2.7465 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0813 -DE/DX = 0.0 ! ! R7 R(4,6) 1.0839 -DE/DX = 0.0 ! ! R8 R(6,7) 2.7022 -DE/DX = 0.0 ! ! R9 R(6,8) 2.8507 -DE/DX = 0.0 ! ! R10 R(7,8) 1.0814 -DE/DX = 0.0 ! ! R11 R(7,9) 1.0801 -DE/DX = 0.0 ! ! R12 R(7,15) 1.3334 -DE/DX = 0.0 ! ! R13 R(10,11) 1.0801 -DE/DX = 0.0 ! ! R14 R(10,12) 1.0826 -DE/DX = 0.0 ! ! R15 R(10,13) 1.3332 -DE/DX = 0.0 ! ! R16 R(13,14) 1.0938 -DE/DX = 0.0 ! ! R17 R(13,15) 1.471 -DE/DX = 0.0 ! ! R18 R(15,16) 1.0939 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.0672 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.3792 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.5535 -DE/DX = 0.0 ! ! A4 A(1,2,10) 106.9144 -DE/DX = 0.0 ! ! A5 A(1,2,12) 90.3973 -DE/DX = 0.0 ! ! A6 A(1,4,5) 123.5391 -DE/DX = 0.0 ! ! A7 A(1,4,6) 123.3915 -DE/DX = 0.0 ! ! A8 A(5,4,6) 113.0694 -DE/DX = 0.0 ! ! A9 A(4,6,7) 151.251 -DE/DX = 0.0 ! ! A10 A(4,6,8) 128.9981 -DE/DX = 0.0 ! ! A11 A(6,7,9) 96.996 -DE/DX = 0.0 ! ! A12 A(6,7,15) 87.2596 -DE/DX = 0.0 ! ! A13 A(8,7,9) 113.2925 -DE/DX = 0.0 ! ! A14 A(8,7,15) 123.4146 -DE/DX = 0.0 ! ! A15 A(9,7,15) 123.2896 -DE/DX = 0.0 ! ! A16 A(2,10,11) 101.8497 -DE/DX = 0.0 ! ! A17 A(2,10,13) 114.494 -DE/DX = 0.0 ! ! A18 A(11,10,12) 113.2398 -DE/DX = 0.0 ! ! A19 A(11,10,13) 123.2543 -DE/DX = 0.0 ! ! A20 A(12,10,13) 123.5044 -DE/DX = 0.0 ! ! A21 A(10,13,14) 121.5272 -DE/DX = 0.0 ! ! A22 A(10,13,15) 124.1558 -DE/DX = 0.0 ! ! A23 A(14,13,15) 114.3128 -DE/DX = 0.0 ! ! A24 A(7,15,13) 124.1189 -DE/DX = 0.0 ! ! A25 A(7,15,16) 121.5134 -DE/DX = 0.0 ! ! A26 A(13,15,16) 114.3621 -DE/DX = 0.0 ! ! D1 D(3,1,2,10) -134.0719 -DE/DX = 0.0 ! ! D2 D(3,1,2,12) -129.5428 -DE/DX = 0.0 ! ! D3 D(4,1,2,10) 46.0557 -DE/DX = 0.0 ! ! D4 D(4,1,2,12) 50.5849 -DE/DX = 0.0 ! ! D5 D(2,1,4,5) 179.8742 -DE/DX = 0.0 ! ! D6 D(2,1,4,6) -0.0969 -DE/DX = 0.0 ! ! D7 D(3,1,4,5) 0.0151 -DE/DX = 0.0 ! ! D8 D(3,1,4,6) -179.9559 -DE/DX = 0.0 ! ! D9 D(1,2,10,11) 126.2462 -DE/DX = 0.0 ! ! D10 D(1,2,10,13) -98.4131 -DE/DX = 0.0 ! ! D11 D(1,4,6,7) -110.2619 -DE/DX = 0.0 ! ! D12 D(1,4,6,8) -110.1317 -DE/DX = 0.0 ! ! D13 D(5,4,6,7) 69.7644 -DE/DX = 0.0 ! ! D14 D(5,4,6,8) 69.8946 -DE/DX = 0.0 ! ! D15 D(4,6,7,9) -112.8013 -DE/DX = 0.0 ! ! D16 D(4,6,7,15) 123.9861 -DE/DX = 0.0 ! ! D17 D(6,7,15,13) -84.3636 -DE/DX = 0.0 ! ! D18 D(6,7,15,16) 96.5437 -DE/DX = 0.0 ! ! D19 D(8,7,15,13) -0.2398 -DE/DX = 0.0 ! ! D20 D(8,7,15,16) -179.3325 -DE/DX = 0.0 ! ! D21 D(9,7,15,13) 179.0646 -DE/DX = 0.0 ! ! D22 D(9,7,15,16) -0.028 -DE/DX = 0.0 ! ! D23 D(2,10,13,14) -124.5403 -DE/DX = 0.0 ! ! D24 D(2,10,13,15) 54.6746 -DE/DX = 0.0 ! ! D25 D(11,10,13,14) 0.112 -DE/DX = 0.0 ! ! D26 D(11,10,13,15) 179.3269 -DE/DX = 0.0 ! ! D27 D(12,10,13,14) -179.4063 -DE/DX = 0.0 ! ! D28 D(12,10,13,15) -0.1914 -DE/DX = 0.0 ! ! D29 D(10,13,15,7) 46.1273 -DE/DX = 0.0 ! ! D30 D(10,13,15,16) -134.7218 -DE/DX = 0.0 ! ! D31 D(14,13,15,7) -134.607 -DE/DX = 0.0 ! ! D32 D(14,13,15,16) 44.5438 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.706939 -0.737186 -0.596803 2 1 0 -2.054180 -1.421447 -1.122722 3 1 0 -3.700071 -1.135267 -0.439738 4 6 0 -2.326576 0.467515 -0.189589 5 1 0 -2.977223 1.154085 0.334373 6 1 0 -1.330544 0.864196 -0.349047 7 6 0 1.087280 1.638670 0.576249 8 1 0 0.730136 1.358280 1.557736 9 1 0 0.977000 2.692447 0.366582 10 6 0 0.860002 -1.443300 0.520110 11 1 0 1.002189 -2.497828 0.705516 12 1 0 -0.123293 -1.088826 0.801895 13 6 0 1.799919 -0.661176 -0.011191 14 1 0 2.780279 -1.055866 -0.293038 15 6 0 1.622931 0.773176 -0.285182 16 1 0 1.984268 1.092985 -1.266872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082081 0.000000 3 H 1.081411 1.804805 0.000000 4 C 1.327329 2.124410 2.125552 0.000000 5 H 2.125334 3.099758 2.522477 1.081321 0.000000 6 H 2.126092 2.519203 3.101730 1.083910 1.806280 7 C 4.627832 4.703146 5.625449 3.689515 4.100428 8 H 4.565796 4.760688 5.462088 3.631817 3.909325 9 H 5.124636 5.322613 6.097257 4.021600 4.243050 10 C 3.803834 3.345419 4.670166 3.782746 4.637370 11 H 4.307380 3.720543 5.027865 4.546993 5.413865 12 H 2.958924 2.746472 3.786443 2.873968 3.659801 13 C 4.545381 4.082596 5.536994 4.281791 5.122077 14 H 5.504851 4.918741 6.482496 5.330231 6.198899 15 C 4.596311 4.363369 5.656889 3.962471 4.657291 16 H 5.079954 4.759434 6.161247 4.487218 5.213838 6 7 8 9 10 6 H 0.000000 7 C 2.702195 0.000000 8 H 2.850674 1.081429 0.000000 9 H 3.029751 1.080078 1.805489 0.000000 10 C 3.298252 3.090849 2.990382 4.140249 0.000000 11 H 4.225748 4.139391 3.958517 5.201390 1.080102 12 H 2.568349 2.992597 2.699623 3.962091 1.082555 13 C 3.498673 2.478353 2.772034 3.473715 1.333208 14 H 4.537471 3.298852 3.668317 4.211503 2.121032 15 C 2.955568 1.333441 2.129736 2.127351 2.478573 16 H 3.447133 2.121192 3.101877 2.498207 3.300003 11 12 13 14 15 11 H 0.000000 12 H 1.805903 0.000000 13 C 2.126812 2.131370 0.000000 14 H 2.497592 3.103336 1.093765 0.000000 15 C 3.473653 2.774543 1.470973 2.164465 0.000000 16 H 4.212924 3.671772 2.165133 2.489889 1.093873 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 -2.812139 -0.427599 -0.266233 2 1 0 -2.309655 -1.199974 -0.833549 3 1 0 -3.819705 -0.698422 0.018224 4 6 0 -2.248860 0.733254 0.045116 5 1 0 -2.749221 1.507609 0.610154 6 1 0 -1.238878 1.002270 -0.241987 7 6 0 1.344270 1.504767 0.371772 8 1 0 1.074078 1.296905 1.398065 9 1 0 1.333915 2.557914 0.132311 10 6 0 0.754036 -1.527624 0.469628 11 1 0 0.792937 -2.586040 0.681437 12 1 0 -0.141459 -1.049402 0.845548 13 6 0 1.710162 -0.879694 -0.196296 14 1 0 2.598064 -1.397469 -0.570276 15 6 0 1.670887 0.557361 -0.507892 16 1 0 1.949789 0.803827 -1.536496 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3352144 1.6205539 1.2731129 ********************************************************************** 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 -- -1.03554 -0.98421 -0.94258 -0.80291 -0.75384 Alpha occ. eigenvalues -- -0.68380 -0.61471 -0.58608 -0.54451 -0.53820 Alpha occ. eigenvalues -- -0.52840 -0.47260 -0.44052 -0.43503 -0.41212 Alpha occ. eigenvalues -- -0.38976 -0.35984 Alpha virt. eigenvalues -- 0.01926 0.04459 0.06222 0.15931 0.19565 Alpha virt. eigenvalues -- 0.20352 0.21040 0.21344 0.21378 0.21717 Alpha virt. eigenvalues -- 0.23203 0.23319 0.23414 0.23558 0.24079 Alpha virt. eigenvalues -- 0.24162 0.24415 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03554 -0.98421 -0.94258 -0.80291 -0.75384 1 1 C 1S 0.05968 0.59771 -0.00436 -0.04531 -0.44166 2 1PX 0.01341 0.07728 0.00079 0.01430 0.13757 3 1PY 0.01619 0.15946 -0.00747 0.00007 0.28619 4 1PZ 0.00452 0.04334 -0.00098 0.00002 0.07686 5 2 H 1S 0.02619 0.22893 0.00361 -0.01440 -0.31263 6 3 H 1S 0.02059 0.22951 -0.00163 -0.02850 -0.31272 7 4 C 1S 0.07026 0.59468 -0.01765 0.00391 0.44657 8 1PX 0.00328 -0.07911 -0.00172 0.02895 0.13374 9 1PY -0.01483 -0.16116 -0.00396 0.01952 0.28270 10 1PZ -0.00486 -0.04229 0.00138 0.00433 0.07714 11 5 H 1S 0.02569 0.22805 -0.00882 0.00366 0.31591 12 6 H 1S 0.04536 0.22420 -0.01667 0.02909 0.30845 13 7 C 1S 0.36933 -0.04197 -0.47499 0.37167 -0.03337 14 1PX 0.02998 -0.01190 -0.03400 -0.05441 -0.01440 15 1PY -0.12912 0.01686 0.03978 0.12488 -0.00461 16 1PZ -0.08441 0.01273 0.08883 0.10482 0.00181 17 8 H 1S 0.14593 -0.01241 -0.17343 0.22698 -0.00980 18 9 H 1S 0.12322 -0.01255 -0.21032 0.22919 -0.01725 19 10 C 1S 0.36247 -0.02025 0.47966 0.37319 -0.02309 20 1PX 0.09588 -0.02395 0.08868 -0.10937 0.00868 21 1PY 0.09870 -0.00801 0.01417 -0.08461 0.01137 22 1PZ -0.07140 0.01139 -0.05866 0.09299 -0.00718 23 11 H 1S 0.12009 -0.00529 0.21119 0.22874 -0.01841 24 12 H 1S 0.14490 0.01353 0.17353 0.22479 -0.01115 25 13 C 1S 0.50167 -0.06243 0.33040 -0.27961 0.01876 26 1PX -0.07914 0.00026 -0.10738 -0.18701 0.00874 27 1PY 0.06961 -0.01293 -0.20643 -0.19733 0.00754 28 1PZ 0.03618 0.00024 0.08597 0.18472 -0.01040 29 14 H 1S 0.17859 -0.02553 0.14022 -0.19566 0.01274 30 15 C 1S 0.50741 -0.06940 -0.31777 -0.28652 -0.00209 31 1PX -0.03342 -0.00271 0.02291 -0.10386 -0.00282 32 1PY -0.04002 0.00601 -0.23961 0.26126 -0.02511 33 1PZ 0.09775 -0.01037 -0.06927 0.16555 -0.01214 34 16 H 1S 0.18117 -0.02652 -0.13525 -0.19988 0.00224 6 7 8 9 10 O O O O O Eigenvalues -- -0.68380 -0.61471 -0.58608 -0.54451 -0.53820 1 1 C 1S 0.01589 -0.00118 -0.00060 -0.00637 -0.00070 2 1PX -0.02316 0.05306 0.46391 -0.07984 -0.07654 3 1PY 0.00834 -0.03438 -0.14880 -0.05514 -0.07898 4 1PZ 0.00489 -0.03019 -0.25826 0.02504 -0.00069 5 2 H 1S -0.00841 0.04256 0.29805 -0.00409 0.01758 6 3 H 1S 0.02002 -0.03117 -0.30326 0.06348 0.06485 7 4 C 1S 0.00199 -0.01227 0.00201 -0.01046 -0.00901 8 1PX -0.02419 0.06924 0.45640 -0.01286 0.02010 9 1PY 0.00167 -0.01865 -0.15683 0.07433 0.08937 10 1PZ 0.00255 -0.02752 -0.25890 0.05957 0.03892 11 5 H 1S 0.00922 -0.04396 -0.29910 0.05854 0.04909 12 6 H 1S -0.01438 0.04356 0.29569 -0.00380 0.02736 13 7 C 1S 0.22668 -0.04081 0.00115 0.01749 -0.01315 14 1PX -0.07415 -0.06638 -0.02870 -0.09940 -0.10089 15 1PY 0.16382 -0.32462 0.09285 0.20124 0.44603 16 1PZ 0.29245 0.19792 0.01036 0.40037 -0.08290 17 8 H 1S 0.26471 0.14877 0.00364 0.26879 -0.09449 18 9 H 1S 0.17304 -0.25100 0.06143 0.09202 0.31484 19 10 C 1S -0.22868 -0.04344 -0.02362 0.02272 0.01033 20 1PX 0.29488 -0.11755 -0.03022 -0.39729 0.00536 21 1PY 0.07839 0.36460 -0.01727 -0.08947 0.43399 22 1PZ -0.15440 0.01766 -0.00368 0.20292 -0.19259 23 11 H 1S -0.17446 -0.25122 -0.00182 0.09804 -0.32224 24 12 H 1S -0.26418 0.14749 0.01922 0.26381 0.07894 25 13 C 1S 0.31055 0.00277 0.01661 -0.01148 0.05315 26 1PX 0.16749 -0.23946 0.06026 0.22580 -0.35484 27 1PY -0.16721 0.33585 -0.02904 0.26335 -0.00014 28 1PZ -0.00545 0.12618 -0.05995 -0.24995 0.02954 29 14 H 1S 0.27860 -0.25986 0.06592 0.10291 -0.18282 30 15 C 1S -0.30763 0.00061 -0.02102 -0.00524 -0.05195 31 1PX -0.00109 -0.14035 0.01820 0.14749 -0.05504 32 1PY -0.13293 -0.24915 -0.01359 -0.35049 -0.06023 33 1PZ 0.19894 0.32835 -0.08434 -0.20847 -0.32927 34 16 H 1S -0.27756 -0.26395 0.04550 0.11411 0.17197 11 12 13 14 15 O O O O O Eigenvalues -- -0.52840 -0.47260 -0.44052 -0.43503 -0.41212 1 1 C 1S 0.00165 0.00726 -0.00176 0.00352 0.00063 2 1PX 0.23951 -0.00947 -0.41182 -0.06269 -0.06135 3 1PY 0.52803 0.01329 0.13793 0.02739 0.01466 4 1PZ 0.15288 -0.02125 0.24290 -0.01076 -0.01480 5 2 H 1S -0.25225 -0.00319 -0.34524 -0.03792 -0.03249 6 3 H 1S -0.23248 0.00409 0.34267 0.04322 0.04463 7 4 C 1S -0.00227 0.00189 -0.00053 0.00683 0.01589 8 1PX -0.26505 0.01267 0.41322 0.05652 0.07654 9 1PY -0.52394 -0.00284 -0.14257 0.00101 0.01321 10 1PZ -0.13153 -0.03757 -0.22458 -0.07391 -0.07280 11 5 H 1S -0.23906 -0.02043 -0.34196 -0.04969 -0.04523 12 6 H 1S -0.24870 0.01904 0.34007 0.05754 0.06075 13 7 C 1S 0.00843 -0.01463 -0.00246 -0.00881 -0.04774 14 1PX -0.00264 -0.20031 -0.07916 -0.00482 0.38744 15 1PY 0.10042 -0.14762 -0.05639 0.28486 0.10832 16 1PZ 0.04438 0.36543 -0.02348 -0.19955 0.20046 17 8 H 1S 0.02020 0.31225 0.00958 -0.21400 0.04146 18 9 H 1S 0.06688 -0.17901 -0.04018 0.26431 0.02073 19 10 C 1S 0.01344 0.01290 -0.00839 -0.01085 0.04479 20 1PX -0.04553 0.28840 -0.05134 0.12629 0.29720 21 1PY 0.06669 -0.24889 0.03069 -0.33594 0.12559 22 1PZ 0.00053 -0.21708 -0.00835 0.01341 0.31770 23 11 H 1S -0.04011 0.16872 -0.03331 0.27396 -0.01539 24 12 H 1S 0.04651 -0.30966 0.04457 -0.21749 -0.04760 25 13 C 1S 0.00590 -0.08224 -0.00215 0.04932 -0.02469 26 1PX -0.03956 -0.32324 0.03838 -0.12588 0.09524 27 1PY 0.04517 -0.02863 -0.07259 0.41295 0.11480 28 1PZ -0.01131 -0.00221 -0.04867 -0.00411 0.48907 29 14 H 1S -0.03182 -0.24944 0.06885 -0.22673 -0.14461 30 15 C 1S -0.00491 0.08036 -0.01553 0.05035 0.02508 31 1PX 0.02667 -0.07463 -0.07435 -0.08280 0.50584 32 1PY -0.05575 -0.06637 0.05263 -0.37497 0.01176 33 1PZ -0.06479 -0.31225 -0.02658 0.21127 -0.00737 34 16 H 1S 0.03723 0.25814 0.00715 -0.23315 0.14066 16 17 18 19 20 O O V V V Eigenvalues -- -0.38976 -0.35984 0.01926 0.04459 0.06222 1 1 C 1S 0.00089 -0.00449 0.00109 -0.00137 0.00332 2 1PX 0.24429 -0.02010 0.00295 -0.24552 0.00566 3 1PY -0.28176 -0.00069 -0.00563 0.27955 -0.00592 4 1PZ 0.59822 0.01328 0.00267 -0.59994 0.00763 5 2 H 1S -0.00013 -0.01405 -0.00196 0.00106 -0.00124 6 3 H 1S 0.00064 0.01943 0.00167 0.00067 -0.00264 7 4 C 1S 0.00149 0.01328 0.00755 0.00102 -0.00392 8 1PX 0.24917 0.04431 0.01021 0.24549 -0.00918 9 1PY -0.27743 0.00259 0.00376 -0.28131 0.00287 10 1PZ 0.59544 -0.01414 -0.00572 0.60163 -0.00713 11 5 H 1S -0.00185 -0.01584 -0.00055 -0.00070 0.00020 12 6 H 1S 0.00293 0.02219 -0.00483 -0.00051 0.00357 13 7 C 1S -0.00470 0.02250 0.02292 -0.00080 0.03576 14 1PX 0.01523 0.53342 0.52937 -0.00127 -0.40344 15 1PY 0.01496 0.00559 0.01500 -0.00032 -0.06347 16 1PZ 0.00340 0.12347 0.12209 -0.00302 -0.14852 17 8 H 1S -0.00461 -0.00927 0.00256 0.00043 0.00202 18 9 H 1S 0.00955 -0.01004 -0.00630 0.00032 -0.01201 19 10 C 1S -0.01105 0.02232 -0.02559 -0.00117 0.03309 20 1PX 0.05601 -0.22837 0.21958 0.00729 0.24342 21 1PY -0.02951 -0.08106 0.08352 0.00043 0.10674 22 1PZ 0.00445 -0.49403 0.47655 0.00681 0.36922 23 11 H 1S 0.02105 -0.00955 0.00808 0.00059 -0.00997 24 12 H 1S -0.03173 -0.01008 -0.00149 0.00191 0.00214 25 13 C 1S 0.00101 -0.00553 0.00946 -0.00038 -0.00601 26 1PX -0.00982 -0.25723 -0.21019 -0.00489 -0.24902 27 1PY 0.02215 -0.06664 -0.08793 -0.00199 -0.09785 28 1PZ 0.03341 -0.35383 -0.38180 -0.00988 -0.48297 29 14 H 1S -0.02818 -0.06261 0.04944 -0.00112 -0.06077 30 15 C 1S 0.00691 -0.00559 -0.00847 0.00000 -0.00859 31 1PX 0.01978 0.39523 -0.44748 0.00611 0.51913 32 1PY -0.01692 0.03153 -0.03762 0.00007 0.03031 33 1PZ 0.00486 0.17533 -0.12873 0.00165 0.13560 34 16 H 1S 0.00125 -0.06335 -0.04754 -0.00149 -0.06153 21 22 23 24 25 V V V V V Eigenvalues -- 0.15931 0.19565 0.20352 0.21040 0.21344 1 1 C 1S 0.00156 0.00587 -0.00383 0.01444 0.05645 2 1PX 0.00117 0.00695 0.36130 -0.00436 0.26959 3 1PY -0.00122 -0.00540 -0.13216 0.01526 0.51431 4 1PZ -0.00001 -0.00348 -0.20953 0.01226 0.12995 5 2 H 1S -0.00108 -0.00961 -0.40504 0.01568 0.25051 6 3 H 1S -0.00012 0.00291 0.39512 -0.01435 0.28460 7 4 C 1S 0.00278 0.00812 -0.00937 0.01143 -0.06663 8 1PX 0.00359 0.01258 0.34363 0.00598 0.25395 9 1PY 0.00039 0.00104 -0.13895 0.02952 0.51135 10 1PZ 0.00048 0.00049 -0.20464 0.01596 0.13520 11 5 H 1S -0.00086 0.00027 0.40667 -0.03462 -0.25030 12 6 H 1S -0.00291 -0.01248 -0.37473 -0.00708 -0.26614 13 7 C 1S 0.00403 -0.08290 0.00889 -0.09364 0.03388 14 1PX -0.00399 -0.11636 -0.01115 0.02951 0.00096 15 1PY 0.13728 0.05907 0.00650 0.08233 -0.02209 16 1PZ -0.03115 0.29742 -0.01001 -0.18848 -0.03077 17 8 H 1S 0.09573 -0.26475 0.00929 0.29027 0.00311 18 9 H 1S -0.21811 0.08945 -0.01082 -0.05102 -0.00979 19 10 C 1S -0.00410 -0.08374 0.01775 0.06954 -0.01994 20 1PX -0.00458 -0.24404 -0.01401 -0.18724 -0.04162 21 1PY 0.13277 0.02635 0.00047 0.09900 -0.03201 22 1PZ -0.03070 0.15867 0.00226 0.06428 0.03011 23 11 H 1S 0.21423 0.08579 -0.01197 0.04068 -0.01808 24 12 H 1S -0.09305 -0.23245 -0.01753 -0.29382 -0.01030 25 13 C 1S 0.27271 -0.03246 -0.00412 -0.24795 0.06279 26 1PX -0.02874 -0.37065 0.00170 -0.27673 -0.01308 27 1PY 0.57903 0.02033 -0.00403 0.00000 -0.01961 28 1PZ -0.10778 0.12427 0.00365 0.18342 0.01353 29 14 H 1S 0.05860 0.38332 0.00217 0.45679 -0.04082 30 15 C 1S -0.27119 -0.04077 0.01585 0.26585 -0.04590 31 1PX -0.00256 -0.06284 0.00266 0.11372 0.00524 32 1PY 0.57249 0.09472 -0.00373 -0.06862 -0.01574 33 1PZ -0.14075 0.40939 -0.01690 -0.24915 -0.01271 34 16 H 1S -0.05990 0.41437 -0.02480 -0.43014 0.02723 26 27 28 29 30 V V V V V Eigenvalues -- 0.21378 0.21717 0.23203 0.23319 0.23414 1 1 C 1S 0.00134 0.00968 0.02151 0.04944 -0.50548 2 1PX 0.03077 0.02141 0.01790 0.02860 -0.05300 3 1PY 0.06242 0.02167 0.02706 0.05158 -0.17673 4 1PZ 0.01531 0.00273 0.00397 0.01094 -0.05804 5 2 H 1S 0.03260 0.00096 -0.00735 -0.01531 0.23841 6 3 H 1S 0.03648 0.01646 0.00339 -0.00449 0.28344 7 4 C 1S -0.01314 -0.00804 -0.06057 -0.11831 0.51582 8 1PX 0.02561 0.01400 -0.00212 0.00302 -0.10271 9 1PY 0.05646 0.02408 0.00319 0.00558 -0.15248 10 1PZ 0.01332 0.00747 0.00006 -0.00136 -0.02889 11 5 H 1S -0.02411 -0.00685 0.03771 0.07821 -0.29103 12 6 H 1S -0.02634 -0.01097 0.03735 0.07033 -0.24846 13 7 C 1S -0.19772 0.05339 -0.36299 -0.25136 0.01815 14 1PX -0.11299 0.03747 -0.03756 -0.00473 -0.03953 15 1PY 0.33023 -0.42144 -0.35033 0.10377 -0.02463 16 1PZ 0.34238 0.01258 0.20773 -0.01651 0.11245 17 8 H 1S -0.12422 -0.14254 -0.00272 0.20057 -0.11114 18 9 H 1S -0.07116 0.35510 0.58807 0.07783 0.03855 19 10 C 1S 0.17218 0.12228 -0.06214 -0.43252 -0.02579 20 1PX 0.32966 0.15431 -0.00289 -0.10678 -0.10368 21 1PY 0.10406 0.43205 -0.25129 0.31728 0.08059 22 1PZ -0.18675 -0.18673 0.05769 -0.00543 0.03865 23 11 H 1S -0.02533 0.34004 -0.18296 0.57353 0.08700 24 12 H 1S 0.15637 -0.11587 0.12744 0.08500 -0.09791 25 13 C 1S -0.32509 -0.32468 0.18442 0.16042 0.09040 26 1PX 0.18665 0.16423 -0.11119 0.02097 0.04162 27 1PY 0.08097 0.17428 0.08063 -0.28536 -0.08385 28 1PZ -0.15534 -0.11078 0.03904 0.03210 0.00072 29 14 H 1S 0.09251 0.14753 -0.00149 -0.22286 -0.11586 30 15 C 1S 0.42250 -0.20070 0.10120 0.19233 0.08972 31 1PX -0.10053 0.02267 0.02993 -0.02424 0.00987 32 1PY 0.21328 -0.15831 0.29462 0.05029 0.04827 33 1PZ 0.19826 -0.11205 -0.13840 0.11143 -0.06258 34 16 H 1S -0.16163 0.06804 -0.23551 -0.04361 -0.11171 31 32 33 34 V V V V Eigenvalues -- 0.23558 0.24079 0.24162 0.24415 1 1 C 1S -0.27175 -0.22906 -0.04003 0.22752 2 1PX 0.05467 -0.13818 0.37282 -0.13808 3 1PY 0.02003 0.23483 -0.04167 -0.15677 4 1PZ -0.01540 0.16468 -0.17377 -0.02202 5 2 H 1S 0.15571 0.41112 -0.23639 -0.19467 6 3 H 1S 0.23260 0.03985 0.34934 -0.27193 7 4 C 1S 0.04680 -0.23725 -0.14037 0.27178 8 1PX -0.09441 0.13357 -0.37834 0.14814 9 1PY -0.10840 -0.23288 0.06418 0.15830 10 1PZ -0.02056 -0.16504 0.18298 0.00586 11 5 H 1S -0.00229 0.41590 -0.18513 -0.20374 12 6 H 1S 0.03951 0.04716 0.42621 -0.33153 13 7 C 1S -0.21519 0.25880 0.20820 0.16649 14 1PX 0.07560 -0.03376 -0.01749 -0.02602 15 1PY 0.02320 -0.02839 -0.01520 -0.03369 16 1PZ -0.28956 0.12779 0.10875 0.04583 17 8 H 1S 0.39611 -0.29216 -0.24086 -0.16004 18 9 H 1S 0.05687 -0.11670 -0.10265 -0.06468 19 10 C 1S -0.15482 -0.17562 -0.14776 -0.33560 20 1PX 0.27076 0.04443 0.03387 0.16784 21 1PY -0.13488 -0.03852 -0.03420 -0.08601 22 1PZ -0.10939 -0.01659 -0.01504 -0.07815 23 11 H 1S -0.01359 0.08060 0.06773 0.14565 24 12 H 1S 0.37570 0.16374 0.13903 0.41464 25 13 C 1S -0.16226 0.00163 0.00602 -0.02828 26 1PX -0.14726 -0.12410 -0.09941 -0.19506 27 1PY 0.13857 0.00589 0.00048 0.03361 28 1PZ 0.02573 0.08898 0.07365 0.11474 29 14 H 1S 0.25318 0.10059 0.07619 0.17481 30 15 C 1S -0.15382 0.01815 0.01730 -0.01104 31 1PX -0.02874 0.06973 0.05793 0.06059 32 1PY -0.06316 -0.03327 -0.02542 -0.03718 33 1PZ 0.18348 -0.17837 -0.14389 -0.12374 34 16 H 1S 0.24473 -0.14515 -0.12028 -0.08293 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11668 2 1PX -0.02693 1.10181 3 1PY -0.05768 -0.02117 1.03738 4 1PZ -0.01512 -0.05049 0.02408 1.03455 5 2 H 1S 0.55367 0.40188 -0.56388 -0.42827 0.85522 6 3 H 1S 0.55410 -0.76154 -0.17722 0.22806 -0.00557 7 4 C 1S 0.32483 0.21699 0.44814 0.12057 -0.00403 8 1PX -0.21787 0.09231 -0.39201 0.18788 -0.00360 9 1PY -0.44842 -0.39099 -0.30028 -0.44651 0.01737 10 1PZ -0.11966 0.18833 -0.44680 0.71454 0.00844 11 5 H 1S -0.00383 0.00251 -0.01783 -0.00990 0.09112 12 6 H 1S -0.00388 -0.01611 -0.01044 0.00098 -0.02598 13 7 C 1S 0.00044 -0.00033 0.00158 -0.00091 0.00033 14 1PX -0.00039 0.00127 0.00004 0.00064 -0.00034 15 1PY 0.00033 0.00063 -0.00034 0.00051 -0.00005 16 1PZ 0.00038 -0.00004 0.00113 -0.00149 -0.00007 17 8 H 1S 0.00014 -0.00030 0.00054 -0.00042 0.00015 18 9 H 1S 0.00017 0.00021 -0.00023 0.00048 0.00007 19 10 C 1S -0.00596 -0.00681 0.00615 -0.00348 -0.00068 20 1PX 0.00665 0.00596 -0.00613 0.00394 -0.00303 21 1PY -0.00314 -0.00404 0.00391 -0.00356 -0.00130 22 1PZ -0.00193 -0.00425 0.00416 -0.00305 -0.00456 23 11 H 1S 0.00042 0.00086 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0.00013 11 12 13 14 15 11 5 H 1S 0.85828 12 6 H 1S -0.00512 0.84851 13 7 C 1S 0.00044 0.00904 1.11948 14 1PX -0.00064 -0.02879 -0.01996 1.03490 15 1PY -0.00003 -0.00391 0.04589 0.01430 1.08525 16 1PZ 0.00003 -0.00756 0.04271 -0.00981 -0.05321 17 8 H 1S 0.00104 0.00923 0.55333 -0.19971 -0.18280 18 9 H 1S 0.00025 0.00640 0.55680 0.00068 0.78344 19 10 C 1S 0.00161 -0.00228 -0.01003 0.03846 0.00783 20 1PX -0.00232 0.00026 -0.01447 -0.05657 0.01325 21 1PY 0.00159 0.00175 -0.01353 -0.00712 0.00848 22 1PZ 0.00125 -0.00269 -0.03410 -0.18377 0.02079 23 11 H 1S -0.00068 0.00018 0.00365 -0.01275 -0.00032 24 12 H 1S 0.00075 0.01770 0.00212 -0.00721 -0.00860 25 13 C 1S 0.00021 0.00085 -0.00461 -0.00905 0.01888 26 1PX -0.00024 -0.00106 0.00703 -0.02323 -0.01011 27 1PY 0.00004 0.00117 -0.01214 0.00660 0.02922 28 1PZ -0.00042 -0.00006 -0.00214 0.01894 -0.02082 29 14 H 1S 0.00035 0.00065 0.03231 -0.05980 -0.03680 30 15 C 1S 0.00031 0.00480 0.32533 0.12668 -0.37243 31 1PX -0.00158 -0.01545 -0.13186 0.86396 0.19205 32 1PY 0.00024 0.00078 0.35061 0.18585 -0.23092 33 1PZ -0.00041 -0.00128 0.34031 0.34188 -0.32789 34 16 H 1S -0.00012 0.00288 -0.00806 -0.00246 0.00726 16 17 18 19 20 16 1PZ 1.09894 17 8 H 1S 0.76575 0.84432 18 9 H 1S -0.20848 -0.00021 0.85064 19 10 C 1S 0.00545 0.00237 0.00369 1.12040 20 1PX 0.00425 0.00592 0.00362 -0.04813 1.07332 21 1PY 0.00096 0.00902 0.00242 -0.02959 -0.05143 22 1PZ -0.02575 0.00457 0.01171 0.03631 -0.00942 23 11 H 1S -0.00101 -0.00285 0.00871 0.55657 0.05647 24 12 H 1S -0.00305 0.01406 -0.00290 0.55321 -0.66146 25 13 C 1S -0.01147 -0.01902 0.05248 0.32564 0.36312 26 1PX -0.01755 -0.00071 -0.00693 -0.36615 -0.07054 27 1PY 0.00675 -0.02833 0.07888 -0.23449 -0.17215 28 1PZ -0.00143 0.00486 -0.01318 0.25849 0.61102 29 14 H 1S -0.04420 0.00631 -0.01128 -0.00732 -0.02479 30 15 C 1S -0.33202 0.00443 -0.01410 -0.00467 0.00955 31 1PX 0.34416 0.00569 0.00539 0.00222 -0.00247 32 1PY -0.32220 -0.01292 -0.00023 0.00984 0.00818 33 1PZ -0.13881 -0.01169 -0.00904 -0.00973 -0.02414 34 16 H 1S 0.02522 0.08881 -0.02231 0.03218 0.06114 21 22 23 24 25 21 1PY 1.11287 22 1PZ 0.01172 1.02440 23 11 H 1S -0.79608 0.14414 0.85144 24 12 H 1S 0.38255 0.27187 0.00002 0.84081 25 13 C 1S 0.25855 -0.25830 -0.01436 0.00419 1.10564 26 1PX -0.17689 0.60757 0.00851 0.01326 0.05455 27 1PY -0.00919 0.31157 -0.00296 0.00938 -0.02194 28 1PZ 0.31928 0.57533 -0.00517 -0.00959 -0.02655 29 14 H 1S -0.00017 0.00815 -0.02245 0.08870 0.56269 30 15 C 1S -0.01915 0.01128 0.05271 -0.01915 0.26136 31 1PX -0.01210 0.02157 -0.00054 0.00128 0.00527 32 1PY 0.02842 -0.00979 -0.07729 0.02824 -0.45695 33 1PZ -0.01310 -0.01836 0.02220 -0.00483 0.12292 34 16 H 1S 0.03659 0.04189 -0.01118 0.00628 -0.02040 26 27 28 29 30 26 1PX 1.03493 27 1PY -0.03297 0.98868 28 1PZ -0.02263 0.01858 0.98769 29 14 H 1S 0.64831 -0.38420 -0.27634 0.85833 30 15 C 1S -0.03426 0.46404 -0.08839 -0.02054 1.10626 31 1PX 0.16777 0.02306 0.07269 0.02635 0.01827 32 1PY 0.04937 -0.63781 0.15238 0.02639 0.00370 33 1PZ 0.03609 0.19170 0.10489 -0.00217 -0.06192 34 16 H 1S -0.00766 -0.03062 -0.01824 -0.00172 0.56270 31 32 33 34 31 1PX 0.97678 32 1PY 0.00787 0.97330 33 1PZ -0.02144 -0.01791 1.05252 34 16 H 1S 0.20770 0.18528 -0.75301 0.85877 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11668 2 1PX 0.00000 1.10181 3 1PY 0.00000 0.00000 1.03738 4 1PZ 0.00000 0.00000 0.00000 1.03455 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85522 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 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 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85802 7 4 C 1S 0.00000 1.11835 8 1PX 0.00000 0.00000 1.10701 9 1PY 0.00000 0.00000 0.00000 1.03394 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.03059 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 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 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85828 12 6 H 1S 0.00000 0.84851 13 7 C 1S 0.00000 0.00000 1.11948 14 1PX 0.00000 0.00000 0.00000 1.03490 15 1PY 0.00000 0.00000 0.00000 0.00000 1.08525 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.09894 17 8 H 1S 0.00000 0.84432 18 9 H 1S 0.00000 0.00000 0.85064 19 10 C 1S 0.00000 0.00000 0.00000 1.12040 20 1PX 0.00000 0.00000 0.00000 0.00000 1.07332 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PY 1.11287 22 1PZ 0.00000 1.02440 23 11 H 1S 0.00000 0.00000 0.85144 24 12 H 1S 0.00000 0.00000 0.00000 0.84081 25 13 C 1S 0.00000 0.00000 0.00000 0.00000 1.10564 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PX 1.03493 27 1PY 0.00000 0.98868 28 1PZ 0.00000 0.00000 0.98769 29 14 H 1S 0.00000 0.00000 0.00000 0.85833 30 15 C 1S 0.00000 0.00000 0.00000 0.00000 1.10626 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PX 0.97678 32 1PY 0.00000 0.97330 33 1PZ 0.00000 0.00000 1.05252 34 16 H 1S 0.00000 0.00000 0.00000 0.85877 Gross orbital populations: 1 1 1 C 1S 1.11668 2 1PX 1.10181 3 1PY 1.03738 4 1PZ 1.03455 5 2 H 1S 0.85522 6 3 H 1S 0.85802 7 4 C 1S 1.11835 8 1PX 1.10701 9 1PY 1.03394 10 1PZ 1.03059 11 5 H 1S 0.85828 12 6 H 1S 0.84851 13 7 C 1S 1.11948 14 1PX 1.03490 15 1PY 1.08525 16 1PZ 1.09894 17 8 H 1S 0.84432 18 9 H 1S 0.85064 19 10 C 1S 1.12040 20 1PX 1.07332 21 1PY 1.11287 22 1PZ 1.02440 23 11 H 1S 0.85144 24 12 H 1S 0.84081 25 13 C 1S 1.10564 26 1PX 1.03493 27 1PY 0.98868 28 1PZ 0.98769 29 14 H 1S 0.85833 30 15 C 1S 1.10626 31 1PX 0.97678 32 1PY 0.97330 33 1PZ 1.05252 34 16 H 1S 0.85877 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.290421 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.855224 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.858019 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.289888 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858285 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848511 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.338557 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844317 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850639 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.330997 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.851438 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840809 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 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 C 4.116944 0.000000 0.000000 0.000000 14 H 0.000000 0.858333 0.000000 0.000000 15 C 0.000000 0.000000 4.108853 0.000000 16 H 0.000000 0.000000 0.000000 0.858765 Mulliken charges: 1 1 C -0.290421 2 H 0.144776 3 H 0.141981 4 C -0.289888 5 H 0.141715 6 H 0.151489 7 C -0.338557 8 H 0.155683 9 H 0.149361 10 C -0.330997 11 H 0.148562 12 H 0.159191 13 C -0.116944 14 H 0.141667 15 C -0.108853 16 H 0.141235 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003664 4 C 0.003317 7 C -0.033514 10 C -0.023244 13 C 0.024723 15 C 0.032382 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1221 Y= -0.0372 Z= -0.1129 Tot= 0.1704 N-N= 1.306951765744D+02 E-N=-2.194526317832D+02 KE=-2.074726993485D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.035543 -1.029530 2 O -0.984207 -0.984872 3 O -0.942582 -0.934965 4 O -0.802915 -0.803715 5 O -0.753838 -0.771866 6 O -0.683802 -0.688836 7 O -0.614712 -0.592413 8 O -0.586084 -0.574724 9 O -0.544506 -0.490318 10 O -0.538199 -0.512875 11 O -0.528397 -0.483963 12 O -0.472601 -0.476551 13 O -0.440518 -0.464250 14 O -0.435028 -0.438074 15 O -0.412118 -0.397494 16 O -0.389757 -0.373569 17 O -0.359835 -0.355620 18 V 0.019263 -0.256146 19 V 0.044591 -0.237651 20 V 0.062217 -0.228840 21 V 0.159312 -0.178818 22 V 0.195648 -0.204055 23 V 0.203523 -0.231079 24 V 0.210397 -0.231465 25 V 0.213437 -0.154490 26 V 0.213783 -0.157734 27 V 0.217175 -0.175714 28 V 0.232029 -0.199649 29 V 0.233185 -0.213380 30 V 0.234142 -0.215002 31 V 0.235584 -0.210142 32 V 0.240787 -0.206538 33 V 0.241618 -0.196215 34 V 0.244147 -0.214703 Total kinetic energy from orbitals=-2.074726993485D+01 1|1| IMPERIAL COLLEGE-CHWS-271|FOpt|RPM6|ZDO|C6H10|CL8614|10-Nov-2016| 0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full g fprint||Title Card Required||0,1|C,-2.7069387553,-0.7371855184,-0.5968 02547|H,-2.0541798103,-1.421447442,-1.1227217062|H,-3.7000707116,-1.13 5267102,-0.439738252|C,-2.3265762323,0.4675151674,-0.1895891361|H,-2.9 77222907,1.1540851964,0.334372546|H,-1.3305444889,0.8641957608,-0.3490 474929|C,1.0872797229,1.6386697355,0.5762488644|H,0.7301355173,1.35827 98507,1.5577361493|H,0.9770002028,2.6924467457,0.3665823279|C,0.860001 7942,-1.4433002514,0.5201098111|H,1.0021887918,-2.4978275871,0.7055160 928|H,-0.1232933435,-1.0888256998,0.801895245|C,1.7999193052,-0.661176 2053,-0.0111909422|H,2.780278778,-1.0558656494,-0.2930375431|C,1.62293 11778,0.7731759926,-0.285181617|H,1.9842679589,1.0929850063,-1.2668718 ||Version=EM64W-G09RevD.01|State=1-A|HF=0.0705844|RMSD=6.563e-009|RMSF =6.427e-006|Dipole=0.0541538,-0.0070719,-0.0388983|PG=C01 [X(C6H10)]|| @ WORK FAITHFULLY FOR EIGHT HOURS A DAY AND DON'T WORRY. IN TIME YOU MAY BECOME BOSS AND WORK TWELVE HOURS A DAY AND HAVE ALL THE WORRY. Job cpu time: 0 days 0 hours 1 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 10 17:06:41 2016. 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: "H:\Computational Lab Y3\Exercise 1\Reactants_jmol_wiki_opt_cl8614.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.7069387553,-0.7371855184,-0.596802547 H,0,-2.0541798103,-1.421447442,-1.1227217062 H,0,-3.7000707116,-1.135267102,-0.439738252 C,0,-2.3265762323,0.4675151674,-0.1895891361 H,0,-2.977222907,1.1540851964,0.334372546 H,0,-1.3305444889,0.8641957608,-0.3490474929 C,0,1.0872797229,1.6386697355,0.5762488644 H,0,0.7301355173,1.3582798507,1.5577361493 H,0,0.9770002028,2.6924467457,0.3665823279 C,0,0.8600017942,-1.4433002514,0.5201098111 H,0,1.0021887918,-2.4978275871,0.7055160928 H,0,-0.1232933435,-1.0888256998,0.801895245 C,0,1.7999193052,-0.6611762053,-0.0111909422 H,0,2.780278778,-1.0558656494,-0.2930375431 C,0,1.6229311778,0.7731759926,-0.285181617 H,0,1.9842679589,1.0929850063,-1.2668718 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0821 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0814 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3273 calculate D2E/DX2 analytically ! ! R4 R(2,10) 3.3454 calculate D2E/DX2 analytically ! ! R5 R(2,12) 2.7465 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0813 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.0839 calculate D2E/DX2 analytically ! ! R8 R(6,7) 2.7022 calculate D2E/DX2 analytically ! ! R9 R(6,8) 2.8507 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.0814 calculate D2E/DX2 analytically ! ! R11 R(7,9) 1.0801 calculate D2E/DX2 analytically ! ! R12 R(7,15) 1.3334 calculate D2E/DX2 analytically ! ! R13 R(10,11) 1.0801 calculate D2E/DX2 analytically ! ! R14 R(10,12) 1.0826 calculate D2E/DX2 analytically ! ! R15 R(10,13) 1.3332 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.0938 calculate D2E/DX2 analytically ! ! R17 R(13,15) 1.471 calculate D2E/DX2 analytically ! ! R18 R(15,16) 1.0939 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.0672 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.3792 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.5535 calculate D2E/DX2 analytically ! ! A4 A(1,2,10) 106.9144 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 90.3973 calculate D2E/DX2 analytically ! ! A6 A(1,4,5) 123.5391 calculate D2E/DX2 analytically ! ! A7 A(1,4,6) 123.3915 calculate D2E/DX2 analytically ! ! A8 A(5,4,6) 113.0694 calculate D2E/DX2 analytically ! ! A9 A(4,6,7) 151.251 calculate D2E/DX2 analytically ! ! A10 A(4,6,8) 128.9981 calculate D2E/DX2 analytically ! ! A11 A(6,7,9) 96.996 calculate D2E/DX2 analytically ! ! A12 A(6,7,15) 87.2596 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 113.2925 calculate D2E/DX2 analytically ! ! A14 A(8,7,15) 123.4146 calculate D2E/DX2 analytically ! ! A15 A(9,7,15) 123.2896 calculate D2E/DX2 analytically ! ! A16 A(2,10,11) 101.8497 calculate D2E/DX2 analytically ! ! A17 A(2,10,13) 114.494 calculate D2E/DX2 analytically ! ! A18 A(11,10,12) 113.2398 calculate D2E/DX2 analytically ! ! A19 A(11,10,13) 123.2543 calculate D2E/DX2 analytically ! ! A20 A(12,10,13) 123.5044 calculate D2E/DX2 analytically ! ! A21 A(10,13,14) 121.5272 calculate D2E/DX2 analytically ! ! A22 A(10,13,15) 124.1558 calculate D2E/DX2 analytically ! ! A23 A(14,13,15) 114.3128 calculate D2E/DX2 analytically ! ! A24 A(7,15,13) 124.1189 calculate D2E/DX2 analytically ! ! A25 A(7,15,16) 121.5134 calculate D2E/DX2 analytically ! ! A26 A(13,15,16) 114.3621 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,10) -134.0719 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,12) -129.5428 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,10) 46.0557 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,12) 50.5849 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,5) 179.8742 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,6) -0.0969 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,5) 0.0151 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,6) -179.9559 calculate D2E/DX2 analytically ! ! D9 D(1,2,10,11) 126.2462 calculate D2E/DX2 analytically ! ! D10 D(1,2,10,13) -98.4131 calculate D2E/DX2 analytically ! ! D11 D(1,4,6,7) -110.2619 calculate D2E/DX2 analytically ! ! D12 D(1,4,6,8) -110.1317 calculate D2E/DX2 analytically ! ! D13 D(5,4,6,7) 69.7644 calculate D2E/DX2 analytically ! ! D14 D(5,4,6,8) 69.8946 calculate D2E/DX2 analytically ! ! D15 D(4,6,7,9) -112.8013 calculate D2E/DX2 analytically ! ! D16 D(4,6,7,15) 123.9861 calculate D2E/DX2 analytically ! ! D17 D(6,7,15,13) -84.3636 calculate D2E/DX2 analytically ! ! D18 D(6,7,15,16) 96.5437 calculate D2E/DX2 analytically ! ! D19 D(8,7,15,13) -0.2398 calculate D2E/DX2 analytically ! ! D20 D(8,7,15,16) -179.3325 calculate D2E/DX2 analytically ! ! D21 D(9,7,15,13) 179.0646 calculate D2E/DX2 analytically ! ! D22 D(9,7,15,16) -0.028 calculate D2E/DX2 analytically ! ! D23 D(2,10,13,14) -124.5403 calculate D2E/DX2 analytically ! ! D24 D(2,10,13,15) 54.6746 calculate D2E/DX2 analytically ! ! D25 D(11,10,13,14) 0.112 calculate D2E/DX2 analytically ! ! D26 D(11,10,13,15) 179.3269 calculate D2E/DX2 analytically ! ! D27 D(12,10,13,14) -179.4063 calculate D2E/DX2 analytically ! ! D28 D(12,10,13,15) -0.1914 calculate D2E/DX2 analytically ! ! D29 D(10,13,15,7) 46.1273 calculate D2E/DX2 analytically ! ! D30 D(10,13,15,16) -134.7218 calculate D2E/DX2 analytically ! ! D31 D(14,13,15,7) -134.607 calculate D2E/DX2 analytically ! ! D32 D(14,13,15,16) 44.5438 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.706939 -0.737186 -0.596803 2 1 0 -2.054180 -1.421447 -1.122722 3 1 0 -3.700071 -1.135267 -0.439738 4 6 0 -2.326576 0.467515 -0.189589 5 1 0 -2.977223 1.154085 0.334373 6 1 0 -1.330544 0.864196 -0.349047 7 6 0 1.087280 1.638670 0.576249 8 1 0 0.730136 1.358280 1.557736 9 1 0 0.977000 2.692447 0.366582 10 6 0 0.860002 -1.443300 0.520110 11 1 0 1.002189 -2.497828 0.705516 12 1 0 -0.123293 -1.088826 0.801895 13 6 0 1.799919 -0.661176 -0.011191 14 1 0 2.780279 -1.055866 -0.293038 15 6 0 1.622931 0.773176 -0.285182 16 1 0 1.984268 1.092985 -1.266872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082081 0.000000 3 H 1.081411 1.804805 0.000000 4 C 1.327329 2.124410 2.125552 0.000000 5 H 2.125334 3.099758 2.522477 1.081321 0.000000 6 H 2.126092 2.519203 3.101730 1.083910 1.806280 7 C 4.627832 4.703146 5.625449 3.689515 4.100428 8 H 4.565796 4.760688 5.462088 3.631817 3.909325 9 H 5.124636 5.322613 6.097257 4.021600 4.243050 10 C 3.803834 3.345419 4.670166 3.782746 4.637370 11 H 4.307380 3.720543 5.027865 4.546993 5.413865 12 H 2.958924 2.746472 3.786443 2.873968 3.659801 13 C 4.545381 4.082596 5.536994 4.281791 5.122077 14 H 5.504851 4.918741 6.482496 5.330231 6.198899 15 C 4.596311 4.363369 5.656889 3.962471 4.657291 16 H 5.079954 4.759434 6.161247 4.487218 5.213838 6 7 8 9 10 6 H 0.000000 7 C 2.702195 0.000000 8 H 2.850674 1.081429 0.000000 9 H 3.029751 1.080078 1.805489 0.000000 10 C 3.298252 3.090849 2.990382 4.140249 0.000000 11 H 4.225748 4.139391 3.958517 5.201390 1.080102 12 H 2.568349 2.992597 2.699623 3.962091 1.082555 13 C 3.498673 2.478353 2.772034 3.473715 1.333208 14 H 4.537471 3.298852 3.668317 4.211503 2.121032 15 C 2.955568 1.333441 2.129736 2.127351 2.478573 16 H 3.447133 2.121192 3.101877 2.498207 3.300003 11 12 13 14 15 11 H 0.000000 12 H 1.805903 0.000000 13 C 2.126812 2.131370 0.000000 14 H 2.497592 3.103336 1.093765 0.000000 15 C 3.473653 2.774543 1.470973 2.164465 0.000000 16 H 4.212924 3.671772 2.165133 2.489889 1.093873 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 -2.812139 -0.427599 -0.266233 2 1 0 -2.309655 -1.199974 -0.833549 3 1 0 -3.819705 -0.698422 0.018224 4 6 0 -2.248860 0.733254 0.045116 5 1 0 -2.749221 1.507609 0.610154 6 1 0 -1.238878 1.002270 -0.241987 7 6 0 1.344270 1.504767 0.371772 8 1 0 1.074078 1.296905 1.398065 9 1 0 1.333915 2.557914 0.132311 10 6 0 0.754036 -1.527624 0.469628 11 1 0 0.792937 -2.586040 0.681437 12 1 0 -0.141459 -1.049402 0.845548 13 6 0 1.710162 -0.879694 -0.196296 14 1 0 2.598064 -1.397469 -0.570276 15 6 0 1.670887 0.557361 -0.507892 16 1 0 1.949789 0.803827 -1.536496 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3352144 1.6205539 1.2731129 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -5.314173428241 -0.808045383197 -0.503108009388 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -4.364614992841 -2.267621286262 -1.575178581610 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -7.218196768694 -1.319825551092 0.034437523101 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 -4.249729783563 1.385649381958 0.085256469341 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -5.195275126969 2.848968977069 1.153023501764 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 H6 Shell 6 S 6 bf 12 - 12 -2.341139683837 1.894015510326 -0.457288478871 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 13 - 16 2.540303025225 2.843596826951 0.702546880453 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 17 - 17 2.029714096370 2.450794728452 2.641959704915 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 18 - 18 2.520734107754 4.833756694296 0.250032374569 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 C10 Shell 10 SP 6 bf 19 - 22 1.424922020032 -2.886791188133 0.887468610780 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 H11 Shell 11 S 6 bf 23 - 23 1.498433666927 -4.886907514760 1.287728908585 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 24 - 24 -0.267319279725 -1.983082496113 1.597854855817 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 C13 Shell 13 SP 6 bf 25 - 28 3.231737006939 -1.662381615706 -0.370945713789 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 H14 Shell 14 S 6 bf 29 - 29 4.909628494834 -2.640834488415 -1.077665912002 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 C15 Shell 15 SP 6 bf 30 - 33 3.157519266537 1.053259097215 -0.959776230967 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 H16 Shell 16 S 6 bf 34 - 34 3.684566844606 1.519012711968 -2.903555934851 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 130.6951765744 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: "H:\Computational Lab Y3\Exercise 1\Reactants_jmol_wiki_opt_cl8614.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) = 0.705843860889E-01 A.U. after 2 cycles NFock= 1 Conv=0.13D-08 -V/T= 1.0034 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=2.88D-01 Max=3.10D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.53D-02 Max=2.32D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=6.48D-03 Max=5.35D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.58D-04 Max=5.13D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.57D-04 Max=9.51D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.26D-05 Max=1.96D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 50 RMS=3.88D-06 Max=3.67D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=4.54D-07 Max=3.07D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 3 RMS=3.65D-08 Max=1.92D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=5.09D-09 Max=2.25D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 46.18 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 -- -1.03554 -0.98421 -0.94258 -0.80291 -0.75384 Alpha occ. eigenvalues -- -0.68380 -0.61471 -0.58608 -0.54451 -0.53820 Alpha occ. eigenvalues -- -0.52840 -0.47260 -0.44052 -0.43503 -0.41212 Alpha occ. eigenvalues -- -0.38976 -0.35984 Alpha virt. eigenvalues -- 0.01926 0.04459 0.06222 0.15931 0.19565 Alpha virt. eigenvalues -- 0.20352 0.21040 0.21344 0.21378 0.21717 Alpha virt. eigenvalues -- 0.23203 0.23319 0.23414 0.23558 0.24079 Alpha virt. eigenvalues -- 0.24162 0.24415 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03554 -0.98421 -0.94258 -0.80291 -0.75384 1 1 C 1S 0.05968 0.59771 -0.00436 -0.04531 -0.44166 2 1PX 0.01341 0.07728 0.00079 0.01430 0.13757 3 1PY 0.01619 0.15946 -0.00747 0.00007 0.28619 4 1PZ 0.00452 0.04334 -0.00098 0.00002 0.07686 5 2 H 1S 0.02619 0.22893 0.00361 -0.01440 -0.31263 6 3 H 1S 0.02059 0.22951 -0.00163 -0.02850 -0.31272 7 4 C 1S 0.07026 0.59468 -0.01765 0.00391 0.44657 8 1PX 0.00328 -0.07911 -0.00172 0.02895 0.13374 9 1PY -0.01483 -0.16116 -0.00396 0.01952 0.28270 10 1PZ -0.00486 -0.04229 0.00138 0.00433 0.07714 11 5 H 1S 0.02569 0.22805 -0.00882 0.00366 0.31591 12 6 H 1S 0.04536 0.22420 -0.01667 0.02909 0.30845 13 7 C 1S 0.36933 -0.04197 -0.47499 0.37167 -0.03337 14 1PX 0.02998 -0.01190 -0.03400 -0.05441 -0.01440 15 1PY -0.12912 0.01686 0.03978 0.12488 -0.00461 16 1PZ -0.08441 0.01273 0.08883 0.10482 0.00181 17 8 H 1S 0.14593 -0.01241 -0.17343 0.22698 -0.00980 18 9 H 1S 0.12322 -0.01255 -0.21032 0.22919 -0.01725 19 10 C 1S 0.36247 -0.02025 0.47966 0.37319 -0.02309 20 1PX 0.09588 -0.02395 0.08868 -0.10937 0.00868 21 1PY 0.09870 -0.00801 0.01417 -0.08461 0.01137 22 1PZ -0.07140 0.01139 -0.05866 0.09299 -0.00718 23 11 H 1S 0.12009 -0.00529 0.21119 0.22874 -0.01841 24 12 H 1S 0.14490 0.01353 0.17353 0.22479 -0.01115 25 13 C 1S 0.50167 -0.06243 0.33040 -0.27961 0.01876 26 1PX -0.07914 0.00026 -0.10738 -0.18701 0.00874 27 1PY 0.06961 -0.01293 -0.20643 -0.19733 0.00754 28 1PZ 0.03618 0.00024 0.08597 0.18472 -0.01040 29 14 H 1S 0.17859 -0.02553 0.14022 -0.19566 0.01274 30 15 C 1S 0.50741 -0.06940 -0.31777 -0.28652 -0.00209 31 1PX -0.03342 -0.00271 0.02291 -0.10386 -0.00282 32 1PY -0.04002 0.00601 -0.23961 0.26126 -0.02511 33 1PZ 0.09775 -0.01037 -0.06927 0.16555 -0.01214 34 16 H 1S 0.18117 -0.02652 -0.13525 -0.19988 0.00224 6 7 8 9 10 O O O O O Eigenvalues -- -0.68380 -0.61471 -0.58608 -0.54451 -0.53820 1 1 C 1S 0.01589 -0.00118 -0.00060 -0.00637 -0.00070 2 1PX -0.02316 0.05306 0.46391 -0.07984 -0.07654 3 1PY 0.00834 -0.03438 -0.14880 -0.05514 -0.07898 4 1PZ 0.00489 -0.03019 -0.25826 0.02504 -0.00069 5 2 H 1S -0.00841 0.04256 0.29805 -0.00409 0.01758 6 3 H 1S 0.02002 -0.03117 -0.30326 0.06348 0.06485 7 4 C 1S 0.00199 -0.01227 0.00201 -0.01046 -0.00901 8 1PX -0.02419 0.06924 0.45640 -0.01286 0.02010 9 1PY 0.00167 -0.01865 -0.15683 0.07433 0.08937 10 1PZ 0.00255 -0.02752 -0.25890 0.05957 0.03892 11 5 H 1S 0.00922 -0.04396 -0.29910 0.05854 0.04909 12 6 H 1S -0.01438 0.04356 0.29569 -0.00380 0.02736 13 7 C 1S 0.22668 -0.04081 0.00115 0.01749 -0.01315 14 1PX -0.07415 -0.06638 -0.02870 -0.09940 -0.10089 15 1PY 0.16382 -0.32462 0.09285 0.20124 0.44603 16 1PZ 0.29245 0.19792 0.01036 0.40037 -0.08290 17 8 H 1S 0.26471 0.14877 0.00364 0.26879 -0.09449 18 9 H 1S 0.17304 -0.25100 0.06143 0.09202 0.31484 19 10 C 1S -0.22868 -0.04344 -0.02362 0.02272 0.01033 20 1PX 0.29488 -0.11755 -0.03022 -0.39729 0.00536 21 1PY 0.07839 0.36460 -0.01727 -0.08947 0.43399 22 1PZ -0.15440 0.01766 -0.00368 0.20292 -0.19259 23 11 H 1S -0.17446 -0.25122 -0.00182 0.09804 -0.32224 24 12 H 1S -0.26418 0.14749 0.01922 0.26381 0.07894 25 13 C 1S 0.31055 0.00277 0.01661 -0.01148 0.05315 26 1PX 0.16749 -0.23946 0.06026 0.22580 -0.35484 27 1PY -0.16721 0.33585 -0.02904 0.26335 -0.00014 28 1PZ -0.00545 0.12618 -0.05995 -0.24995 0.02954 29 14 H 1S 0.27860 -0.25986 0.06592 0.10291 -0.18282 30 15 C 1S -0.30763 0.00061 -0.02102 -0.00524 -0.05195 31 1PX -0.00109 -0.14035 0.01820 0.14749 -0.05504 32 1PY -0.13293 -0.24915 -0.01359 -0.35049 -0.06023 33 1PZ 0.19894 0.32835 -0.08434 -0.20847 -0.32927 34 16 H 1S -0.27756 -0.26395 0.04550 0.11411 0.17197 11 12 13 14 15 O O O O O Eigenvalues -- -0.52840 -0.47260 -0.44052 -0.43503 -0.41212 1 1 C 1S 0.00165 0.00726 -0.00176 0.00352 0.00063 2 1PX 0.23951 -0.00947 -0.41182 -0.06269 -0.06135 3 1PY 0.52803 0.01329 0.13793 0.02739 0.01466 4 1PZ 0.15288 -0.02125 0.24290 -0.01076 -0.01480 5 2 H 1S -0.25225 -0.00319 -0.34524 -0.03792 -0.03249 6 3 H 1S -0.23248 0.00409 0.34267 0.04322 0.04463 7 4 C 1S -0.00227 0.00189 -0.00053 0.00683 0.01589 8 1PX -0.26505 0.01267 0.41322 0.05652 0.07654 9 1PY -0.52394 -0.00284 -0.14257 0.00101 0.01321 10 1PZ -0.13153 -0.03757 -0.22458 -0.07391 -0.07280 11 5 H 1S -0.23906 -0.02043 -0.34196 -0.04969 -0.04523 12 6 H 1S -0.24870 0.01904 0.34007 0.05754 0.06075 13 7 C 1S 0.00843 -0.01463 -0.00246 -0.00881 -0.04774 14 1PX -0.00264 -0.20031 -0.07916 -0.00482 0.38744 15 1PY 0.10042 -0.14762 -0.05639 0.28486 0.10832 16 1PZ 0.04438 0.36543 -0.02348 -0.19955 0.20046 17 8 H 1S 0.02020 0.31225 0.00958 -0.21400 0.04146 18 9 H 1S 0.06688 -0.17901 -0.04018 0.26431 0.02073 19 10 C 1S 0.01344 0.01290 -0.00839 -0.01085 0.04479 20 1PX -0.04553 0.28840 -0.05134 0.12629 0.29720 21 1PY 0.06669 -0.24889 0.03069 -0.33594 0.12559 22 1PZ 0.00053 -0.21708 -0.00835 0.01341 0.31770 23 11 H 1S -0.04011 0.16872 -0.03331 0.27396 -0.01539 24 12 H 1S 0.04651 -0.30966 0.04457 -0.21749 -0.04760 25 13 C 1S 0.00590 -0.08224 -0.00215 0.04932 -0.02469 26 1PX -0.03956 -0.32324 0.03838 -0.12588 0.09524 27 1PY 0.04517 -0.02863 -0.07259 0.41295 0.11480 28 1PZ -0.01131 -0.00221 -0.04867 -0.00411 0.48907 29 14 H 1S -0.03182 -0.24944 0.06885 -0.22673 -0.14461 30 15 C 1S -0.00491 0.08036 -0.01553 0.05035 0.02508 31 1PX 0.02667 -0.07463 -0.07435 -0.08280 0.50584 32 1PY -0.05575 -0.06637 0.05263 -0.37497 0.01176 33 1PZ -0.06479 -0.31225 -0.02658 0.21127 -0.00737 34 16 H 1S 0.03723 0.25814 0.00715 -0.23315 0.14066 16 17 18 19 20 O O V V V Eigenvalues -- -0.38976 -0.35984 0.01926 0.04459 0.06222 1 1 C 1S 0.00089 -0.00449 0.00109 -0.00137 0.00332 2 1PX 0.24429 -0.02010 0.00295 -0.24552 0.00566 3 1PY -0.28176 -0.00069 -0.00563 0.27955 -0.00592 4 1PZ 0.59822 0.01328 0.00267 -0.59994 0.00763 5 2 H 1S -0.00013 -0.01405 -0.00196 0.00106 -0.00124 6 3 H 1S 0.00064 0.01943 0.00167 0.00067 -0.00264 7 4 C 1S 0.00149 0.01328 0.00755 0.00102 -0.00392 8 1PX 0.24917 0.04431 0.01021 0.24549 -0.00918 9 1PY -0.27743 0.00259 0.00376 -0.28131 0.00287 10 1PZ 0.59544 -0.01414 -0.00572 0.60163 -0.00713 11 5 H 1S -0.00185 -0.01584 -0.00055 -0.00070 0.00020 12 6 H 1S 0.00293 0.02219 -0.00483 -0.00051 0.00357 13 7 C 1S -0.00470 0.02250 0.02292 -0.00080 0.03576 14 1PX 0.01523 0.53342 0.52937 -0.00127 -0.40344 15 1PY 0.01496 0.00559 0.01500 -0.00032 -0.06347 16 1PZ 0.00340 0.12347 0.12209 -0.00302 -0.14852 17 8 H 1S -0.00461 -0.00927 0.00256 0.00043 0.00202 18 9 H 1S 0.00955 -0.01004 -0.00630 0.00032 -0.01201 19 10 C 1S -0.01105 0.02232 -0.02559 -0.00117 0.03309 20 1PX 0.05601 -0.22837 0.21958 0.00729 0.24342 21 1PY -0.02951 -0.08106 0.08352 0.00043 0.10674 22 1PZ 0.00445 -0.49403 0.47655 0.00681 0.36922 23 11 H 1S 0.02105 -0.00955 0.00808 0.00059 -0.00997 24 12 H 1S -0.03173 -0.01008 -0.00149 0.00191 0.00214 25 13 C 1S 0.00101 -0.00553 0.00946 -0.00038 -0.00601 26 1PX -0.00982 -0.25723 -0.21019 -0.00489 -0.24902 27 1PY 0.02215 -0.06664 -0.08793 -0.00199 -0.09785 28 1PZ 0.03341 -0.35383 -0.38180 -0.00988 -0.48297 29 14 H 1S -0.02818 -0.06261 0.04944 -0.00112 -0.06077 30 15 C 1S 0.00691 -0.00559 -0.00847 0.00000 -0.00859 31 1PX 0.01978 0.39523 -0.44748 0.00611 0.51913 32 1PY -0.01692 0.03153 -0.03762 0.00007 0.03031 33 1PZ 0.00486 0.17533 -0.12873 0.00165 0.13560 34 16 H 1S 0.00125 -0.06335 -0.04754 -0.00149 -0.06153 21 22 23 24 25 V V V V V Eigenvalues -- 0.15931 0.19565 0.20352 0.21040 0.21344 1 1 C 1S 0.00156 0.00587 -0.00383 0.01444 0.05645 2 1PX 0.00117 0.00695 0.36130 -0.00436 0.26959 3 1PY -0.00122 -0.00540 -0.13216 0.01526 0.51431 4 1PZ -0.00001 -0.00348 -0.20953 0.01226 0.12995 5 2 H 1S -0.00108 -0.00961 -0.40504 0.01568 0.25051 6 3 H 1S -0.00012 0.00291 0.39512 -0.01435 0.28460 7 4 C 1S 0.00278 0.00812 -0.00937 0.01143 -0.06663 8 1PX 0.00359 0.01258 0.34363 0.00598 0.25395 9 1PY 0.00039 0.00104 -0.13895 0.02952 0.51135 10 1PZ 0.00048 0.00049 -0.20464 0.01596 0.13520 11 5 H 1S -0.00086 0.00027 0.40667 -0.03462 -0.25030 12 6 H 1S -0.00291 -0.01248 -0.37473 -0.00708 -0.26614 13 7 C 1S 0.00403 -0.08290 0.00889 -0.09364 0.03388 14 1PX -0.00399 -0.11636 -0.01115 0.02951 0.00096 15 1PY 0.13728 0.05907 0.00650 0.08233 -0.02209 16 1PZ -0.03115 0.29742 -0.01001 -0.18848 -0.03077 17 8 H 1S 0.09573 -0.26475 0.00929 0.29027 0.00311 18 9 H 1S -0.21811 0.08945 -0.01082 -0.05102 -0.00979 19 10 C 1S -0.00410 -0.08374 0.01775 0.06954 -0.01994 20 1PX -0.00458 -0.24404 -0.01401 -0.18724 -0.04162 21 1PY 0.13277 0.02635 0.00047 0.09900 -0.03201 22 1PZ -0.03070 0.15867 0.00226 0.06428 0.03011 23 11 H 1S 0.21423 0.08579 -0.01197 0.04068 -0.01808 24 12 H 1S -0.09305 -0.23245 -0.01753 -0.29382 -0.01030 25 13 C 1S 0.27271 -0.03246 -0.00412 -0.24795 0.06279 26 1PX -0.02874 -0.37065 0.00170 -0.27673 -0.01308 27 1PY 0.57903 0.02033 -0.00403 0.00000 -0.01961 28 1PZ -0.10778 0.12427 0.00365 0.18342 0.01353 29 14 H 1S 0.05860 0.38332 0.00217 0.45679 -0.04082 30 15 C 1S -0.27119 -0.04077 0.01585 0.26585 -0.04590 31 1PX -0.00256 -0.06284 0.00266 0.11372 0.00524 32 1PY 0.57249 0.09472 -0.00373 -0.06862 -0.01574 33 1PZ -0.14075 0.40939 -0.01690 -0.24915 -0.01271 34 16 H 1S -0.05990 0.41437 -0.02480 -0.43014 0.02723 26 27 28 29 30 V V V V V Eigenvalues -- 0.21378 0.21717 0.23203 0.23319 0.23414 1 1 C 1S 0.00134 0.00968 0.02151 0.04944 -0.50548 2 1PX 0.03077 0.02141 0.01790 0.02860 -0.05300 3 1PY 0.06242 0.02167 0.02706 0.05158 -0.17673 4 1PZ 0.01531 0.00273 0.00397 0.01094 -0.05804 5 2 H 1S 0.03260 0.00096 -0.00735 -0.01531 0.23841 6 3 H 1S 0.03648 0.01646 0.00339 -0.00449 0.28344 7 4 C 1S -0.01314 -0.00804 -0.06057 -0.11831 0.51582 8 1PX 0.02561 0.01400 -0.00212 0.00302 -0.10271 9 1PY 0.05646 0.02408 0.00319 0.00558 -0.15248 10 1PZ 0.01332 0.00747 0.00006 -0.00136 -0.02889 11 5 H 1S -0.02411 -0.00685 0.03771 0.07821 -0.29103 12 6 H 1S -0.02634 -0.01097 0.03735 0.07033 -0.24846 13 7 C 1S -0.19772 0.05339 -0.36299 -0.25136 0.01815 14 1PX -0.11299 0.03747 -0.03756 -0.00473 -0.03953 15 1PY 0.33023 -0.42144 -0.35033 0.10377 -0.02463 16 1PZ 0.34238 0.01258 0.20773 -0.01651 0.11245 17 8 H 1S -0.12422 -0.14254 -0.00272 0.20057 -0.11114 18 9 H 1S -0.07116 0.35510 0.58807 0.07783 0.03855 19 10 C 1S 0.17218 0.12228 -0.06214 -0.43252 -0.02579 20 1PX 0.32966 0.15431 -0.00289 -0.10678 -0.10368 21 1PY 0.10406 0.43205 -0.25129 0.31728 0.08059 22 1PZ -0.18675 -0.18673 0.05769 -0.00543 0.03865 23 11 H 1S -0.02533 0.34004 -0.18296 0.57353 0.08700 24 12 H 1S 0.15637 -0.11587 0.12744 0.08500 -0.09791 25 13 C 1S -0.32509 -0.32468 0.18442 0.16042 0.09040 26 1PX 0.18665 0.16422 -0.11119 0.02097 0.04161 27 1PY 0.08097 0.17428 0.08063 -0.28536 -0.08385 28 1PZ -0.15534 -0.11078 0.03904 0.03210 0.00072 29 14 H 1S 0.09251 0.14753 -0.00149 -0.22286 -0.11586 30 15 C 1S 0.42250 -0.20070 0.10120 0.19233 0.08972 31 1PX -0.10053 0.02267 0.02993 -0.02424 0.00987 32 1PY 0.21328 -0.15831 0.29462 0.05029 0.04827 33 1PZ 0.19826 -0.11205 -0.13840 0.11143 -0.06258 34 16 H 1S -0.16163 0.06804 -0.23551 -0.04361 -0.11171 31 32 33 34 V V V V Eigenvalues -- 0.23558 0.24079 0.24162 0.24415 1 1 C 1S -0.27175 -0.22906 -0.04003 0.22752 2 1PX 0.05467 -0.13818 0.37282 -0.13808 3 1PY 0.02003 0.23483 -0.04167 -0.15677 4 1PZ -0.01540 0.16468 -0.17377 -0.02202 5 2 H 1S 0.15571 0.41112 -0.23639 -0.19467 6 3 H 1S 0.23260 0.03985 0.34934 -0.27193 7 4 C 1S 0.04680 -0.23725 -0.14037 0.27178 8 1PX -0.09441 0.13357 -0.37834 0.14814 9 1PY -0.10840 -0.23288 0.06418 0.15830 10 1PZ -0.02056 -0.16504 0.18298 0.00586 11 5 H 1S -0.00229 0.41590 -0.18513 -0.20374 12 6 H 1S 0.03951 0.04716 0.42621 -0.33153 13 7 C 1S -0.21519 0.25880 0.20820 0.16649 14 1PX 0.07560 -0.03376 -0.01749 -0.02602 15 1PY 0.02320 -0.02839 -0.01520 -0.03369 16 1PZ -0.28956 0.12779 0.10875 0.04583 17 8 H 1S 0.39611 -0.29216 -0.24086 -0.16004 18 9 H 1S 0.05687 -0.11670 -0.10265 -0.06468 19 10 C 1S -0.15482 -0.17562 -0.14776 -0.33560 20 1PX 0.27076 0.04443 0.03387 0.16784 21 1PY -0.13488 -0.03852 -0.03420 -0.08601 22 1PZ -0.10939 -0.01659 -0.01504 -0.07815 23 11 H 1S -0.01359 0.08060 0.06773 0.14565 24 12 H 1S 0.37570 0.16374 0.13903 0.41464 25 13 C 1S -0.16226 0.00163 0.00602 -0.02828 26 1PX -0.14726 -0.12410 -0.09941 -0.19506 27 1PY 0.13857 0.00589 0.00048 0.03361 28 1PZ 0.02573 0.08898 0.07365 0.11474 29 14 H 1S 0.25318 0.10059 0.07619 0.17481 30 15 C 1S -0.15382 0.01815 0.01730 -0.01104 31 1PX -0.02874 0.06973 0.05793 0.06059 32 1PY -0.06316 -0.03327 -0.02542 -0.03718 33 1PZ 0.18348 -0.17837 -0.14389 -0.12374 34 16 H 1S 0.24473 -0.14515 -0.12028 -0.08293 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11668 2 1PX -0.02693 1.10181 3 1PY -0.05768 -0.02117 1.03738 4 1PZ -0.01512 -0.05049 0.02408 1.03455 5 2 H 1S 0.55367 0.40188 -0.56388 -0.42827 0.85522 6 3 H 1S 0.55410 -0.76154 -0.17722 0.22806 -0.00557 7 4 C 1S 0.32483 0.21699 0.44814 0.12057 -0.00403 8 1PX -0.21787 0.09231 -0.39201 0.18788 -0.00360 9 1PY -0.44842 -0.39099 -0.30028 -0.44651 0.01737 10 1PZ -0.11966 0.18833 -0.44680 0.71454 0.00844 11 5 H 1S -0.00383 0.00251 -0.01783 -0.00990 0.09112 12 6 H 1S -0.00388 -0.01611 -0.01044 0.00098 -0.02598 13 7 C 1S 0.00044 -0.00033 0.00158 -0.00091 0.00033 14 1PX -0.00039 0.00127 0.00004 0.00064 -0.00034 15 1PY 0.00033 0.00063 -0.00034 0.00051 -0.00005 16 1PZ 0.00038 -0.00004 0.00113 -0.00149 -0.00007 17 8 H 1S 0.00014 -0.00030 0.00054 -0.00042 0.00015 18 9 H 1S 0.00017 0.00021 -0.00023 0.00048 0.00007 19 10 C 1S -0.00596 -0.00681 0.00615 -0.00348 -0.00068 20 1PX 0.00665 0.00596 -0.00613 0.00394 -0.00303 21 1PY -0.00314 -0.00404 0.00391 -0.00356 -0.00130 22 1PZ -0.00193 -0.00425 0.00416 -0.00305 -0.00456 23 11 H 1S 0.00042 0.00086 -0.00081 0.00102 0.00129 24 12 H 1S 0.00314 0.01058 -0.00401 0.00901 0.01222 25 13 C 1S 0.00025 0.00021 -0.00010 -0.00003 0.00032 26 1PX 0.00103 0.00102 -0.00142 -0.00078 -0.00037 27 1PY 0.00013 -0.00001 -0.00025 -0.00045 -0.00026 28 1PZ 0.00296 0.00275 -0.00364 -0.00150 -0.00022 29 14 H 1S -0.00085 -0.00110 0.00132 -0.00106 0.00003 30 15 C 1S 0.00023 0.00034 -0.00005 0.00031 0.00037 31 1PX -0.00125 -0.00058 -0.00299 0.00167 -0.00164 32 1PY -0.00033 -0.00042 0.00016 -0.00026 -0.00022 33 1PZ -0.00038 -0.00011 -0.00086 0.00065 -0.00029 34 16 H 1S 0.00024 0.00015 -0.00020 -0.00031 0.00012 6 7 8 9 10 6 3 H 1S 0.85802 7 4 C 1S -0.00325 1.11835 8 1PX 0.01771 0.03199 1.10701 9 1PY 0.01177 0.05789 -0.01802 1.03394 10 1PZ -0.00240 0.01437 -0.05353 0.02515 1.03059 11 5 H 1S -0.02603 0.55397 -0.40152 0.56531 0.42753 12 6 H 1S 0.09081 0.55315 0.75949 0.17571 -0.22875 13 7 C 1S -0.00125 -0.00752 -0.00878 -0.00246 0.00259 14 1PX 0.00111 0.00888 0.00643 0.00238 -0.00498 15 1PY -0.00007 0.00068 0.00014 0.00038 -0.00059 16 1PZ -0.00015 0.00018 -0.00014 -0.00038 -0.00006 17 8 H 1S -0.00038 -0.00241 -0.00139 -0.00088 0.00284 18 9 H 1S -0.00021 -0.00122 -0.00086 0.00000 0.00044 19 10 C 1S 0.00137 -0.00656 -0.00894 0.00263 -0.00330 20 1PX -0.00182 0.00753 0.00887 -0.00187 0.00302 21 1PY 0.00084 -0.00544 -0.00625 0.00039 -0.00093 22 1PZ -0.00002 -0.00559 -0.00911 0.00065 -0.00045 23 11 H 1S -0.00010 0.00161 0.00199 0.00031 -0.00060 24 12 H 1S 0.00098 0.00432 0.01114 -0.01047 0.00890 25 13 C 1S -0.00028 -0.00092 -0.00137 -0.00040 0.00064 26 1PX -0.00020 0.00115 0.00215 0.00021 0.00008 27 1PY -0.00007 -0.00031 -0.00016 0.00020 -0.00025 28 1PZ -0.00086 0.00210 0.00386 -0.00001 0.00065 29 14 H 1S 0.00005 -0.00179 -0.00240 0.00011 -0.00033 30 15 C 1S -0.00062 -0.00271 -0.00363 -0.00103 0.00140 31 1PX 0.00364 0.01453 0.02006 0.00560 -0.00619 32 1PY 0.00013 -0.00046 -0.00072 0.00028 -0.00008 33 1PZ 0.00090 0.00344 0.00501 0.00131 -0.00145 34 16 H 1S -0.00011 -0.00039 0.00017 -0.00023 0.00013 11 12 13 14 15 11 5 H 1S 0.85828 12 6 H 1S -0.00512 0.84851 13 7 C 1S 0.00044 0.00904 1.11948 14 1PX -0.00064 -0.02879 -0.01996 1.03490 15 1PY -0.00003 -0.00391 0.04589 0.01430 1.08525 16 1PZ 0.00003 -0.00756 0.04271 -0.00981 -0.05321 17 8 H 1S 0.00104 0.00923 0.55333 -0.19971 -0.18280 18 9 H 1S 0.00025 0.00640 0.55680 0.00068 0.78344 19 10 C 1S 0.00161 -0.00228 -0.01003 0.03846 0.00783 20 1PX -0.00232 0.00026 -0.01447 -0.05657 0.01325 21 1PY 0.00159 0.00175 -0.01353 -0.00712 0.00848 22 1PZ 0.00125 -0.00269 -0.03410 -0.18377 0.02079 23 11 H 1S -0.00068 0.00018 0.00365 -0.01275 -0.00032 24 12 H 1S 0.00075 0.01770 0.00212 -0.00721 -0.00860 25 13 C 1S 0.00021 0.00085 -0.00461 -0.00905 0.01888 26 1PX -0.00024 -0.00106 0.00703 -0.02323 -0.01011 27 1PY 0.00004 0.00117 -0.01214 0.00660 0.02922 28 1PZ -0.00042 -0.00006 -0.00214 0.01894 -0.02082 29 14 H 1S 0.00035 0.00065 0.03231 -0.05980 -0.03680 30 15 C 1S 0.00031 0.00480 0.32533 0.12668 -0.37243 31 1PX -0.00158 -0.01545 -0.13186 0.86396 0.19205 32 1PY 0.00024 0.00078 0.35061 0.18585 -0.23092 33 1PZ -0.00041 -0.00128 0.34031 0.34188 -0.32789 34 16 H 1S -0.00012 0.00288 -0.00806 -0.00246 0.00726 16 17 18 19 20 16 1PZ 1.09894 17 8 H 1S 0.76575 0.84432 18 9 H 1S -0.20848 -0.00021 0.85064 19 10 C 1S 0.00545 0.00237 0.00369 1.12040 20 1PX 0.00425 0.00592 0.00362 -0.04813 1.07332 21 1PY 0.00096 0.00902 0.00242 -0.02959 -0.05143 22 1PZ -0.02575 0.00457 0.01171 0.03631 -0.00942 23 11 H 1S -0.00101 -0.00285 0.00871 0.55657 0.05647 24 12 H 1S -0.00305 0.01406 -0.00290 0.55321 -0.66146 25 13 C 1S -0.01147 -0.01902 0.05248 0.32564 0.36312 26 1PX -0.01755 -0.00071 -0.00693 -0.36615 -0.07054 27 1PY 0.00675 -0.02833 0.07888 -0.23449 -0.17215 28 1PZ -0.00143 0.00486 -0.01318 0.25849 0.61102 29 14 H 1S -0.04420 0.00631 -0.01128 -0.00732 -0.02479 30 15 C 1S -0.33202 0.00443 -0.01410 -0.00467 0.00955 31 1PX 0.34416 0.00569 0.00539 0.00222 -0.00247 32 1PY -0.32220 -0.01292 -0.00023 0.00984 0.00818 33 1PZ -0.13881 -0.01169 -0.00904 -0.00973 -0.02414 34 16 H 1S 0.02522 0.08881 -0.02231 0.03218 0.06114 21 22 23 24 25 21 1PY 1.11287 22 1PZ 0.01172 1.02440 23 11 H 1S -0.79608 0.14414 0.85144 24 12 H 1S 0.38255 0.27187 0.00002 0.84081 25 13 C 1S 0.25855 -0.25830 -0.01436 0.00419 1.10564 26 1PX -0.17689 0.60757 0.00851 0.01326 0.05455 27 1PY -0.00919 0.31157 -0.00296 0.00938 -0.02194 28 1PZ 0.31928 0.57533 -0.00517 -0.00959 -0.02655 29 14 H 1S -0.00017 0.00815 -0.02245 0.08870 0.56269 30 15 C 1S -0.01915 0.01128 0.05271 -0.01915 0.26136 31 1PX -0.01210 0.02157 -0.00054 0.00128 0.00527 32 1PY 0.02842 -0.00979 -0.07729 0.02824 -0.45695 33 1PZ -0.01310 -0.01836 0.02220 -0.00483 0.12292 34 16 H 1S 0.03659 0.04189 -0.01118 0.00628 -0.02040 26 27 28 29 30 26 1PX 1.03493 27 1PY -0.03297 0.98868 28 1PZ -0.02263 0.01858 0.98769 29 14 H 1S 0.64831 -0.38420 -0.27634 0.85833 30 15 C 1S -0.03426 0.46404 -0.08839 -0.02054 1.10626 31 1PX 0.16777 0.02306 0.07269 0.02635 0.01827 32 1PY 0.04937 -0.63781 0.15238 0.02639 0.00370 33 1PZ 0.03609 0.19170 0.10489 -0.00217 -0.06192 34 16 H 1S -0.00766 -0.03062 -0.01824 -0.00172 0.56270 31 32 33 34 31 1PX 0.97678 32 1PY 0.00787 0.97330 33 1PZ -0.02144 -0.01791 1.05252 34 16 H 1S 0.20770 0.18528 -0.75301 0.85877 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11668 2 1PX 0.00000 1.10181 3 1PY 0.00000 0.00000 1.03738 4 1PZ 0.00000 0.00000 0.00000 1.03455 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85522 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 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 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85802 7 4 C 1S 0.00000 1.11835 8 1PX 0.00000 0.00000 1.10701 9 1PY 0.00000 0.00000 0.00000 1.03394 10 1PZ 0.00000 0.00000 0.00000 0.00000 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0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PY 1.11287 22 1PZ 0.00000 1.02440 23 11 H 1S 0.00000 0.00000 0.85144 24 12 H 1S 0.00000 0.00000 0.00000 0.84081 25 13 C 1S 0.00000 0.00000 0.00000 0.00000 1.10564 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PX 1.03493 27 1PY 0.00000 0.98868 28 1PZ 0.00000 0.00000 0.98769 29 14 H 1S 0.00000 0.00000 0.00000 0.85833 30 15 C 1S 0.00000 0.00000 0.00000 0.00000 1.10626 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PX 0.97678 32 1PY 0.00000 0.97330 33 1PZ 0.00000 0.00000 1.05252 34 16 H 1S 0.00000 0.00000 0.00000 0.85877 Gross orbital populations: 1 1 1 C 1S 1.11668 2 1PX 1.10181 3 1PY 1.03738 4 1PZ 1.03455 5 2 H 1S 0.85522 6 3 H 1S 0.85802 7 4 C 1S 1.11835 8 1PX 1.10701 9 1PY 1.03394 10 1PZ 1.03059 11 5 H 1S 0.85828 12 6 H 1S 0.84851 13 7 C 1S 1.11948 14 1PX 1.03490 15 1PY 1.08525 16 1PZ 1.09894 17 8 H 1S 0.84432 18 9 H 1S 0.85064 19 10 C 1S 1.12040 20 1PX 1.07332 21 1PY 1.11287 22 1PZ 1.02440 23 11 H 1S 0.85144 24 12 H 1S 0.84081 25 13 C 1S 1.10564 26 1PX 1.03493 27 1PY 0.98868 28 1PZ 0.98769 29 14 H 1S 0.85833 30 15 C 1S 1.10626 31 1PX 0.97678 32 1PY 0.97330 33 1PZ 1.05252 34 16 H 1S 0.85877 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.290421 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.855224 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.858019 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.289888 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858285 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.848511 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.338557 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844317 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850639 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.330997 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.851438 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.840809 13 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 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 C 4.116945 0.000000 0.000000 0.000000 14 H 0.000000 0.858333 0.000000 0.000000 15 C 0.000000 0.000000 4.108853 0.000000 16 H 0.000000 0.000000 0.000000 0.858765 Mulliken charges: 1 1 C -0.290421 2 H 0.144776 3 H 0.141981 4 C -0.289888 5 H 0.141715 6 H 0.151489 7 C -0.338557 8 H 0.155683 9 H 0.149361 10 C -0.330997 11 H 0.148562 12 H 0.159191 13 C -0.116945 14 H 0.141667 15 C -0.108853 16 H 0.141235 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003664 4 C 0.003317 7 C -0.033514 10 C -0.023244 13 C 0.024723 15 C 0.032382 APT charges: 1 1 C -0.338794 2 H 0.166248 3 H 0.168815 4 C -0.331431 5 H 0.163726 6 H 0.172044 7 C -0.442706 8 H 0.173008 9 H 0.197498 10 C -0.417117 11 H 0.191073 12 H 0.173215 13 C -0.097725 14 H 0.150863 15 C -0.078857 16 H 0.150136 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.003731 4 C 0.004339 7 C -0.072200 10 C -0.052829 13 C 0.053138 15 C 0.071279 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1221 Y= -0.0372 Z= -0.1129 Tot= 0.1704 N-N= 1.306951765744D+02 E-N=-2.194526317883D+02 KE=-2.074726993487D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.035543 -1.029530 2 O -0.984207 -0.984872 3 O -0.942582 -0.934965 4 O -0.802915 -0.803715 5 O -0.753838 -0.771866 6 O -0.683802 -0.688836 7 O -0.614712 -0.592413 8 O -0.586084 -0.574724 9 O -0.544506 -0.490318 10 O -0.538199 -0.512875 11 O -0.528397 -0.483963 12 O -0.472601 -0.476551 13 O -0.440518 -0.464250 14 O -0.435028 -0.438074 15 O -0.412118 -0.397494 16 O -0.389757 -0.373569 17 O -0.359835 -0.355620 18 V 0.019263 -0.256146 19 V 0.044591 -0.237651 20 V 0.062217 -0.228840 21 V 0.159312 -0.178818 22 V 0.195648 -0.204055 23 V 0.203523 -0.231079 24 V 0.210397 -0.231465 25 V 0.213437 -0.154490 26 V 0.213783 -0.157734 27 V 0.217175 -0.175714 28 V 0.232029 -0.199649 29 V 0.233185 -0.213380 30 V 0.234142 -0.215002 31 V 0.235584 -0.210142 32 V 0.240787 -0.206538 33 V 0.241618 -0.196215 34 V 0.244147 -0.214703 Total kinetic energy from orbitals=-2.074726993487D+01 Exact polarizability: 37.726 11.792 68.866 -13.240 7.486 31.937 Approx polarizability: 26.351 7.974 46.862 -10.876 6.303 24.216 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.5952 -0.3707 -0.0645 0.3861 1.1153 1.7659 Low frequencies --- 12.2693 18.2851 40.8700 Diagonal vibrational polarizability: 8.4835741 4.8743118 7.8382787 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 -- 12.2464 18.2773 40.8696 Red. masses -- 2.1602 2.0087 2.3161 Frc consts -- 0.0002 0.0004 0.0023 IR Inten -- 0.0094 0.0266 0.0357 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.04 0.09 -0.03 -0.05 0.14 0.23 -0.06 0.11 2 1 -0.38 0.00 -0.04 -0.06 -0.29 0.45 0.34 0.05 0.06 3 1 -0.12 0.13 0.34 -0.08 0.15 0.14 0.35 -0.31 0.28 4 6 0.01 -0.01 -0.05 0.06 0.00 -0.20 -0.02 0.11 -0.04 5 1 0.22 0.03 0.08 0.09 0.24 -0.50 -0.13 0.01 0.00 6 1 -0.04 -0.09 -0.30 0.11 -0.19 -0.20 -0.13 0.35 -0.22 7 6 -0.10 -0.01 -0.04 0.04 -0.01 0.11 -0.12 -0.03 -0.02 8 1 -0.30 0.00 -0.09 0.09 -0.08 0.11 -0.32 -0.04 -0.07 9 1 -0.11 -0.01 -0.06 0.05 0.00 0.18 -0.06 -0.02 0.00 10 6 0.03 -0.03 -0.11 0.01 0.00 -0.01 -0.11 0.00 -0.07 11 1 0.04 -0.03 -0.09 0.00 -0.01 -0.08 -0.16 0.00 -0.09 12 1 -0.07 -0.07 -0.29 0.06 0.01 0.13 -0.11 0.03 -0.12 13 6 0.13 0.00 0.07 -0.05 0.02 -0.07 -0.04 -0.02 0.00 14 1 0.23 0.04 0.25 -0.11 0.01 -0.21 -0.03 -0.05 0.05 15 6 0.12 0.00 0.04 -0.03 0.04 0.03 0.04 -0.01 0.03 16 1 0.32 0.00 0.10 -0.08 0.10 0.03 0.25 0.01 0.09 4 5 6 A A A Frequencies -- 45.1975 52.3348 89.5804 Red. masses -- 1.9562 3.0879 1.8456 Frc consts -- 0.0024 0.0050 0.0087 IR Inten -- 0.0427 0.0329 0.1289 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.02 0.09 0.11 -0.02 0.02 -0.03 0.04 2 1 -0.24 0.06 -0.37 -0.02 0.13 -0.14 0.05 -0.04 0.07 3 1 0.11 -0.05 0.32 0.12 0.12 0.12 0.03 -0.06 0.05 4 6 0.19 -0.12 0.00 0.17 0.08 -0.04 -0.02 0.00 -0.02 5 1 0.44 -0.21 0.35 0.28 0.06 0.09 -0.05 0.01 -0.05 6 1 0.09 -0.11 -0.34 0.13 0.06 -0.17 -0.03 0.03 -0.03 7 6 0.03 0.04 0.01 -0.20 -0.03 0.01 0.13 0.07 0.00 8 1 0.02 0.05 0.01 0.01 -0.04 0.06 0.42 0.14 0.09 9 1 0.09 0.04 0.01 -0.38 -0.04 -0.02 0.05 0.05 -0.08 10 6 -0.12 0.07 0.01 0.14 -0.14 0.05 -0.08 -0.06 -0.12 11 1 -0.18 0.07 0.01 0.31 -0.12 0.08 0.00 -0.04 -0.04 12 1 -0.09 0.12 0.03 0.06 -0.27 0.03 -0.25 -0.15 -0.42 13 6 -0.10 0.02 0.00 0.02 0.00 0.02 0.03 0.03 0.12 14 1 -0.14 -0.03 -0.02 0.11 0.14 0.04 0.22 0.14 0.42 15 6 -0.02 0.02 0.01 -0.23 -0.02 -0.02 -0.09 0.00 -0.01 16 1 0.00 0.01 0.01 -0.44 -0.02 -0.08 -0.39 -0.10 -0.11 7 8 9 A A A Frequencies -- 103.9167 286.1540 430.5925 Red. masses -- 1.5671 2.1990 1.3929 Frc consts -- 0.0100 0.1061 0.1522 IR Inten -- 0.1115 0.8880 7.2274 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.13 -0.17 0.32 0.00 0.01 -0.02 0.00 0.00 0.00 3 1 -0.13 0.24 -0.39 0.01 -0.01 0.02 0.00 0.00 0.00 4 6 0.13 -0.05 0.08 -0.01 0.00 0.00 0.00 0.00 0.00 5 1 0.04 0.12 -0.24 0.00 0.00 0.01 0.00 0.00 0.00 6 1 0.30 -0.28 0.45 -0.01 0.01 -0.02 0.00 0.00 0.00 7 6 -0.09 0.02 -0.05 0.04 0.19 -0.07 0.04 -0.05 0.01 8 1 -0.19 0.05 -0.07 -0.19 0.40 -0.09 -0.30 -0.25 -0.11 9 1 -0.07 0.02 -0.07 0.30 0.16 -0.23 0.39 0.01 0.29 10 6 -0.08 0.01 -0.06 0.03 -0.21 0.00 0.01 -0.04 0.04 11 1 -0.09 0.01 -0.05 0.15 -0.26 -0.28 0.36 0.02 0.32 12 1 -0.11 0.00 -0.13 0.06 -0.37 0.27 -0.21 -0.27 -0.21 13 6 -0.02 0.01 0.03 -0.11 0.00 0.00 -0.09 0.07 0.00 14 1 0.01 0.01 0.11 -0.16 0.03 -0.21 0.06 0.14 0.24 15 6 0.01 0.01 0.01 0.02 0.02 0.11 0.00 0.05 -0.11 16 1 0.12 -0.01 0.03 0.22 -0.04 0.13 0.27 0.09 -0.01 10 11 12 A A A Frequencies -- 605.2115 676.0551 838.6905 Red. masses -- 1.6890 1.3254 1.0543 Frc consts -- 0.3645 0.3569 0.4370 IR Inten -- 1.8713 0.7883 24.0528 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.01 -0.02 2 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.40 -0.29 0.03 3 1 0.00 0.01 -0.01 0.00 0.00 0.00 -0.05 0.44 0.23 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.01 -0.02 5 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.41 -0.29 0.03 6 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.05 0.44 0.23 7 6 0.00 0.05 0.03 -0.01 0.02 0.01 0.00 0.00 0.00 8 1 -0.33 0.30 -0.02 0.37 0.12 0.13 0.00 -0.01 0.00 9 1 0.48 0.04 -0.11 -0.52 -0.02 -0.20 0.00 0.00 0.01 10 6 0.04 0.05 -0.02 -0.01 -0.02 0.02 0.00 0.00 0.00 11 1 -0.01 0.15 0.47 0.30 0.08 0.46 -0.01 0.00 -0.01 12 1 -0.03 0.23 -0.38 -0.22 -0.15 -0.31 0.00 0.00 -0.01 13 6 0.06 -0.10 -0.12 -0.07 -0.02 -0.09 0.00 0.00 0.00 14 1 0.13 0.00 -0.04 -0.07 -0.07 -0.03 -0.01 0.00 -0.01 15 6 -0.12 -0.06 0.10 0.10 0.02 0.05 0.00 0.00 0.00 16 1 -0.01 0.04 0.13 0.06 0.07 0.05 -0.01 0.00 0.00 13 14 15 A A A Frequencies -- 871.9518 915.4612 935.6558 Red. masses -- 1.0083 1.5069 1.1671 Frc consts -- 0.4517 0.7441 0.6020 IR Inten -- 0.0870 4.9842 28.8205 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.17 -0.20 0.42 0.00 -0.01 0.01 0.00 0.00 0.00 3 1 -0.17 0.20 -0.42 0.00 0.01 -0.01 0.00 0.01 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.18 -0.20 0.43 0.00 -0.02 0.02 -0.01 -0.01 0.00 6 1 -0.17 0.20 -0.42 0.00 0.01 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 -0.12 0.04 0.02 -0.01 0.02 8 1 0.00 -0.01 0.00 -0.07 0.38 0.08 0.21 0.13 0.09 9 1 -0.01 0.00 0.01 0.19 -0.20 -0.49 -0.17 -0.05 -0.16 10 6 0.00 0.00 0.00 -0.01 0.12 -0.02 0.02 -0.02 0.02 11 1 -0.01 0.00 0.01 0.47 0.05 -0.31 -0.20 -0.04 -0.12 12 1 0.01 0.01 0.00 -0.13 -0.33 0.17 0.15 0.15 0.16 13 6 0.00 0.00 0.00 -0.01 0.08 -0.01 -0.04 -0.01 -0.07 14 1 0.00 0.00 0.00 -0.02 -0.01 0.07 0.31 0.20 0.48 15 6 0.00 0.00 0.00 0.00 -0.08 0.03 -0.07 0.00 -0.03 16 1 0.00 0.00 0.00 -0.05 0.03 0.03 0.55 0.14 0.18 16 17 18 A A A Frequencies -- 972.4266 1038.4010 1044.8840 Red. masses -- 1.3824 1.5501 1.3636 Frc consts -- 0.7702 0.9848 0.8771 IR Inten -- 5.1667 35.9186 38.6912 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.02 -0.04 2 1 0.00 0.00 0.00 -0.01 0.01 -0.03 0.05 -0.06 0.12 3 1 0.00 0.00 -0.01 -0.01 0.02 -0.03 0.05 -0.05 0.13 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.02 0.04 5 1 0.00 0.00 0.00 0.01 -0.01 0.02 -0.06 0.06 -0.14 6 1 0.00 0.00 0.00 0.01 -0.01 0.02 -0.06 0.06 -0.14 7 6 0.02 -0.02 0.00 0.00 0.10 -0.06 0.14 0.02 0.03 8 1 0.22 -0.02 0.05 0.16 -0.36 -0.06 -0.60 -0.08 -0.18 9 1 -0.09 -0.03 -0.04 -0.08 0.17 0.45 -0.58 -0.03 -0.12 10 6 0.00 0.01 -0.03 -0.03 0.11 0.00 -0.03 0.00 -0.05 11 1 0.05 0.03 0.07 0.41 0.03 -0.25 0.16 0.05 0.18 12 1 -0.08 0.00 -0.20 -0.13 -0.32 0.18 0.10 0.01 0.24 13 6 0.06 0.05 0.10 0.04 -0.08 -0.06 0.01 -0.01 0.01 14 1 -0.29 -0.05 -0.58 0.07 -0.19 0.20 0.01 0.00 0.01 15 6 -0.12 -0.03 -0.03 -0.06 -0.06 0.07 -0.05 -0.01 0.00 16 1 0.63 -0.03 0.18 0.18 -0.21 0.08 -0.02 -0.04 -0.01 19 20 21 A A A Frequencies -- 1048.1309 1051.5967 1069.9736 Red. masses -- 1.3455 1.4759 1.1623 Frc consts -- 0.8709 0.9616 0.7840 IR Inten -- 141.5929 7.7419 114.4093 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.06 0.05 -0.05 0.11 0.02 -0.03 0.06 2 1 -0.08 0.09 -0.20 -0.16 0.18 -0.38 -0.16 0.18 -0.39 3 1 -0.08 0.09 -0.21 -0.15 0.18 -0.36 -0.16 0.18 -0.39 4 6 -0.02 0.02 -0.04 -0.04 0.05 -0.11 0.03 -0.04 0.08 5 1 0.04 -0.03 0.08 0.13 -0.16 0.32 -0.18 0.20 -0.44 6 1 0.04 -0.05 0.09 0.14 -0.16 0.34 -0.19 0.21 -0.45 7 6 0.07 0.01 0.02 0.02 0.00 0.01 -0.01 0.00 0.00 8 1 -0.32 -0.04 -0.09 -0.10 0.01 -0.02 0.05 0.01 0.02 9 1 -0.30 -0.02 -0.08 -0.09 -0.01 -0.04 0.04 0.00 0.01 10 6 0.06 0.03 0.11 -0.04 -0.02 -0.07 0.00 0.00 -0.01 11 1 -0.25 -0.10 -0.46 0.14 0.06 0.30 0.02 0.01 0.04 12 1 -0.28 -0.12 -0.50 0.18 0.08 0.32 0.03 0.02 0.05 13 6 -0.01 -0.01 -0.03 0.01 0.01 0.02 0.00 0.00 0.00 14 1 -0.02 -0.01 -0.05 0.01 0.02 0.02 0.00 0.01 0.01 15 6 -0.02 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 16 1 -0.05 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 1131.7103 1137.0460 1258.9959 Red. masses -- 1.5957 1.6099 1.1436 Frc consts -- 1.2041 1.2263 1.0680 IR Inten -- 0.0138 0.1512 0.3887 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.05 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.35 -0.34 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 3 1 0.03 0.44 0.20 0.00 0.01 0.01 0.00 0.00 0.00 4 6 -0.14 0.05 0.08 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.35 0.34 0.01 0.02 0.01 0.01 0.00 0.00 0.00 6 1 -0.03 -0.44 -0.20 0.00 -0.02 0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.01 -0.02 -0.05 -0.01 0.00 0.06 8 1 0.01 0.01 0.00 0.04 -0.28 -0.07 -0.04 0.21 0.08 9 1 0.01 0.00 0.00 -0.03 -0.03 0.03 -0.01 0.01 0.04 10 6 0.00 0.00 0.00 0.05 0.01 -0.02 0.05 -0.01 -0.02 11 1 0.00 0.00 0.00 -0.01 0.04 0.03 0.04 0.00 -0.02 12 1 0.00 -0.01 0.00 0.11 0.24 -0.11 0.11 0.17 -0.10 13 6 0.00 0.00 0.00 -0.10 0.12 -0.02 -0.02 0.04 -0.02 14 1 0.00 -0.01 0.00 0.15 0.59 -0.13 -0.24 -0.56 0.28 15 6 0.00 0.00 0.00 0.02 -0.10 0.12 -0.01 0.04 -0.03 16 1 0.00 0.01 0.00 -0.01 -0.62 -0.04 0.12 -0.63 -0.14 25 26 27 A A A Frequencies -- 1284.9676 1322.8527 1328.0757 Red. masses -- 1.3867 1.0127 1.0859 Frc consts -- 1.3490 1.0441 1.1285 IR Inten -- 0.3407 0.0587 9.3175 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.37 0.27 -0.02 0.04 0.03 -0.01 3 1 0.00 0.00 0.00 -0.04 0.41 0.21 0.00 0.04 0.02 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 -0.01 -0.01 0.00 -0.43 -0.31 0.03 -0.05 -0.03 0.00 6 1 0.00 -0.01 -0.01 0.05 -0.47 -0.24 0.01 -0.06 -0.02 7 6 -0.02 -0.01 0.06 0.00 0.00 0.00 0.01 -0.03 -0.03 8 1 -0.04 0.35 0.11 0.01 -0.03 0.00 -0.05 0.48 0.05 9 1 -0.02 0.02 0.09 0.01 0.00 -0.02 -0.15 0.08 0.47 10 6 -0.05 0.03 0.03 0.01 0.00 0.00 -0.03 -0.02 0.02 11 1 -0.08 0.01 0.04 -0.07 0.01 0.03 0.42 -0.05 -0.23 12 1 -0.16 -0.30 0.14 -0.02 -0.06 0.01 0.12 0.43 -0.17 13 6 0.05 -0.10 -0.01 0.00 0.01 0.00 -0.02 -0.02 0.02 14 1 0.24 0.45 -0.26 -0.01 -0.02 0.01 0.03 0.12 -0.06 15 6 0.02 0.09 -0.07 0.00 0.00 0.00 0.01 -0.04 -0.02 16 1 0.12 -0.54 -0.17 0.00 0.00 0.00 -0.03 0.14 0.01 28 29 30 A A A Frequencies -- 1332.6287 1349.9100 1777.7880 Red. masses -- 1.1034 1.2717 7.6185 Frc consts -- 1.1545 1.3653 14.1867 IR Inten -- 22.7114 23.0547 0.0305 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 -0.02 0.00 0.00 0.00 0.23 0.48 0.13 2 1 0.45 0.28 -0.05 0.00 -0.01 0.00 -0.20 0.17 0.16 3 1 -0.09 0.46 0.25 0.00 0.00 0.00 0.29 0.01 -0.12 4 6 -0.03 -0.06 -0.02 0.00 0.00 0.00 -0.23 -0.48 -0.13 5 1 0.39 0.23 -0.05 0.04 0.03 0.00 0.20 -0.18 -0.17 6 1 -0.08 0.39 0.22 -0.01 0.05 0.02 -0.29 -0.01 0.11 7 6 0.00 0.00 0.00 0.02 -0.04 -0.06 0.01 -0.01 -0.01 8 1 0.00 -0.01 0.00 -0.04 0.43 0.03 0.00 0.01 -0.01 9 1 0.00 0.00 -0.02 -0.15 0.08 0.50 0.00 -0.01 0.00 10 6 0.00 0.00 0.00 0.06 0.02 -0.04 -0.01 -0.01 0.01 11 1 0.02 0.00 -0.01 -0.47 0.07 0.24 0.00 -0.01 0.00 12 1 0.00 0.01 -0.01 -0.10 -0.41 0.15 -0.01 0.00 0.00 13 6 0.00 0.00 0.00 -0.01 0.08 -0.02 0.01 0.01 -0.01 14 1 0.00 0.01 0.00 -0.05 -0.08 0.05 0.00 -0.01 0.00 15 6 0.00 0.00 0.00 0.00 -0.08 0.02 -0.01 0.02 0.01 16 1 0.00 -0.01 0.00 -0.03 0.10 0.04 0.00 -0.01 0.01 31 32 33 A A A Frequencies -- 1778.2656 1790.2124 2705.8053 Red. masses -- 8.4137 9.0941 1.0830 Frc consts -- 15.6758 17.1719 4.6716 IR Inten -- 2.1661 1.0073 2.3441 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 0.00 0.00 0.00 0.04 -0.02 -0.03 2 1 -0.01 0.01 0.01 0.00 0.00 0.00 -0.19 0.35 0.24 3 1 0.01 0.00 -0.01 0.00 0.00 0.00 -0.42 -0.14 0.11 4 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 -0.05 0.01 0.03 5 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.20 -0.37 -0.25 6 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.53 0.17 -0.14 7 6 -0.10 0.28 0.26 -0.09 0.27 0.24 0.00 0.00 0.00 8 1 -0.04 -0.09 0.20 -0.06 -0.08 0.19 -0.01 0.00 0.02 9 1 -0.02 0.20 -0.09 0.01 0.19 -0.02 0.00 -0.01 0.00 10 6 0.27 0.19 -0.19 -0.28 -0.19 0.19 0.00 0.00 0.00 11 1 -0.05 0.20 -0.05 -0.01 -0.19 0.04 0.00 0.00 0.00 12 1 0.16 -0.13 -0.05 -0.16 0.14 0.08 -0.01 0.01 0.00 13 6 -0.29 -0.21 0.22 0.27 0.33 -0.22 0.00 0.00 0.00 14 1 -0.08 0.24 -0.04 0.20 -0.03 -0.09 0.00 0.00 0.00 15 6 0.12 -0.32 -0.28 0.09 -0.40 -0.21 0.00 0.00 0.00 16 1 -0.01 0.22 -0.13 0.05 -0.04 -0.20 0.01 0.01 -0.02 34 35 36 A A A Frequencies -- 2718.7585 2722.4838 2740.1925 Red. masses -- 1.0827 1.0825 1.1044 Frc consts -- 4.7151 4.7271 4.8858 IR Inten -- 27.5366 7.9364 120.9752 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.02 0.03 2 1 -0.01 0.02 0.01 -0.02 0.03 0.02 0.22 -0.41 -0.28 3 1 0.00 0.00 0.00 -0.03 -0.01 0.01 0.48 0.16 -0.12 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.01 0.03 5 1 0.00 0.00 0.00 0.01 -0.01 -0.01 0.15 -0.30 -0.20 6 1 -0.02 0.00 0.00 -0.01 0.00 0.00 0.48 0.16 -0.12 7 6 0.00 0.01 -0.01 -0.01 -0.05 0.05 0.00 0.00 0.00 8 1 -0.04 -0.02 0.16 0.15 0.08 -0.57 0.00 0.00 -0.01 9 1 0.00 -0.13 0.02 -0.02 0.55 -0.09 0.00 0.05 -0.01 10 6 -0.04 0.06 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 11 1 -0.01 -0.52 0.12 0.00 -0.17 0.04 0.00 -0.03 0.01 12 1 0.55 -0.25 -0.24 0.16 -0.07 -0.07 0.01 0.00 0.00 13 6 0.03 -0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 14 1 -0.37 0.21 0.15 -0.07 0.04 0.03 -0.01 0.01 0.01 15 6 0.00 -0.01 0.01 0.01 0.00 -0.03 0.00 0.00 0.00 16 1 0.04 0.04 -0.15 -0.13 -0.11 0.47 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 2745.8417 2751.7095 2779.9331 Red. masses -- 1.0820 1.0845 1.0565 Frc consts -- 4.8066 4.8384 4.8105 IR Inten -- 74.5664 133.3023 7.0624 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 2 1 0.00 0.00 0.00 0.01 -0.02 -0.01 0.11 -0.16 -0.12 3 1 0.02 0.00 0.00 0.00 0.00 0.00 -0.26 -0.07 0.07 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.05 -0.02 5 1 0.01 -0.02 -0.01 0.00 -0.01 0.00 -0.29 0.46 0.33 6 1 0.01 0.00 0.00 0.02 0.00 0.00 0.48 0.12 -0.14 7 6 0.00 0.02 -0.02 0.00 0.03 -0.02 0.00 0.01 0.01 8 1 -0.06 -0.03 0.23 -0.06 -0.03 0.23 0.02 0.02 -0.08 9 1 0.01 -0.28 0.05 0.01 -0.26 0.04 0.00 -0.08 0.02 10 6 -0.02 0.03 0.00 0.01 -0.02 0.00 0.02 0.02 -0.01 11 1 -0.01 -0.25 0.06 0.00 0.18 -0.04 0.01 -0.33 0.07 12 1 0.20 -0.09 -0.09 -0.18 0.08 0.08 -0.21 0.12 0.09 13 6 -0.04 0.02 0.02 0.04 -0.02 -0.02 0.00 0.00 0.00 14 1 0.53 -0.30 -0.22 -0.50 0.29 0.21 -0.01 0.00 0.00 15 6 0.01 0.01 -0.04 0.02 0.01 -0.05 0.00 0.00 0.00 16 1 -0.14 -0.12 0.53 -0.16 -0.14 0.60 0.00 0.00 -0.01 40 41 42 A A A Frequencies -- 2782.8274 2786.5399 2789.3933 Red. masses -- 1.0554 1.0553 1.0546 Frc consts -- 4.8156 4.8279 4.8344 IR Inten -- 138.9424 118.8409 74.3107 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.03 -0.05 -0.01 0.00 0.00 0.00 2 1 0.07 -0.10 -0.07 -0.30 0.45 0.33 -0.03 0.04 0.03 3 1 -0.15 -0.04 0.04 0.60 0.16 -0.17 0.04 0.01 -0.01 4 6 -0.01 -0.02 -0.01 -0.01 -0.02 -0.01 0.00 0.01 0.00 5 1 -0.13 0.20 0.14 -0.15 0.23 0.17 0.04 -0.06 -0.04 6 1 0.21 0.06 -0.06 0.25 0.07 -0.07 -0.10 -0.03 0.03 7 6 0.01 -0.03 -0.02 0.00 0.00 0.00 0.01 -0.04 -0.04 8 1 -0.09 -0.07 0.36 0.00 0.00 0.02 -0.14 -0.11 0.55 9 1 0.00 0.38 -0.09 0.00 0.01 0.00 -0.01 0.57 -0.13 10 6 -0.03 -0.03 0.02 0.00 0.00 0.00 0.02 0.02 -0.02 11 1 -0.02 0.53 -0.11 0.00 0.04 -0.01 0.01 -0.39 0.08 12 1 0.40 -0.21 -0.17 0.02 -0.01 -0.01 -0.30 0.16 0.13 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 -0.01 0.04 0.00 0.00 0.01 -0.01 0.00 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 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 -- 416.298031113.657001417.58143 X 0.99997 0.00458 -0.00675 Y -0.00452 0.99995 0.00844 Z 0.00679 -0.00841 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20806 0.07777 0.06110 Rotational constants (GHZ): 4.33521 1.62055 1.27311 Zero-point vibrational energy 329951.3 (Joules/Mol) 78.86025 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 17.62 26.30 58.80 65.03 75.30 (Kelvin) 128.89 149.51 411.71 619.53 870.76 972.69 1206.69 1254.54 1317.14 1346.20 1399.10 1494.03 1503.35 1508.02 1513.01 1539.45 1628.28 1635.95 1811.41 1848.78 1903.29 1910.80 1917.35 1942.22 2557.84 2558.52 2575.71 3893.05 3911.68 3917.04 3942.52 3950.65 3959.09 3999.70 4003.86 4009.20 4013.31 Zero-point correction= 0.125672 (Hartree/Particle) Thermal correction to Energy= 0.135864 Thermal correction to Enthalpy= 0.136808 Thermal correction to Gibbs Free Energy= 0.085487 Sum of electronic and zero-point Energies= 0.196256 Sum of electronic and thermal Energies= 0.206449 Sum of electronic and thermal Enthalpies= 0.207393 Sum of electronic and thermal Free Energies= 0.156071 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.256 30.314 108.015 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 27.977 Vibrational 83.479 24.353 40.909 Vibration 1 0.593 1.987 7.608 Vibration 2 0.593 1.986 6.813 Vibration 3 0.594 1.981 5.216 Vibration 4 0.595 1.979 5.017 Vibration 5 0.596 1.977 4.727 Vibration 6 0.602 1.957 3.669 Vibration 7 0.605 1.946 3.379 Vibration 8 0.684 1.699 1.497 Vibration 9 0.792 1.404 0.857 Vibration 10 0.964 1.021 0.441 Q Log10(Q) Ln(Q) Total Bot 0.477346D-39 -39.321167 -90.540332 Total V=0 0.304598D+19 18.483727 42.560355 Vib (Bot) 0.562779D-52 -52.249662 -120.309294 Vib (Bot) 1 0.169188D+02 1.228371 2.828428 Vib (Bot) 2 0.113341D+02 1.054389 2.427820 Vib (Bot) 3 0.506219D+01 0.704338 1.621798 Vib (Bot) 4 0.457580D+01 0.660467 1.520782 Vib (Bot) 5 0.394910D+01 0.596498 1.373486 Vib (Bot) 6 0.229537D+01 0.360852 0.830893 Vib (Bot) 7 0.197340D+01 0.295216 0.679759 Vib (Bot) 8 0.669682D+00 -0.174131 -0.400952 Vib (Bot) 9 0.404462D+00 -0.393123 -0.905198 Vib (Bot) 10 0.245400D+00 -0.610126 -1.404866 Vib (V=0) 0.359113D+06 5.555232 12.791393 Vib (V=0) 1 0.174262D+02 1.241204 2.857977 Vib (V=0) 2 0.118452D+02 1.073541 2.471920 Vib (V=0) 3 0.558682D+01 0.747165 1.720410 Vib (V=0) 4 0.510304D+01 0.707829 1.629836 Vib (V=0) 5 0.448062D+01 0.651338 1.499762 Vib (V=0) 6 0.284919D+01 0.454722 1.047036 Vib (V=0) 7 0.253576D+01 0.404108 0.930493 Vib (V=0) 8 0.133575D+01 0.125724 0.289491 Vib (V=0) 9 0.114311D+01 0.058088 0.133752 Vib (V=0) 10 0.105697D+01 0.024065 0.055411 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.290201D+06 5.462698 12.578328 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006207 -0.000009774 -0.000001595 2 1 0.000000397 -0.000010479 0.000002853 3 1 -0.000004715 -0.000003232 0.000000149 4 6 0.000007183 0.000000425 0.000000206 5 1 -0.000003372 0.000003926 0.000000967 6 1 -0.000004982 0.000013102 -0.000002141 7 6 0.000011292 0.000003015 -0.000002820 8 1 0.000002600 0.000002505 0.000002824 9 1 0.000000729 -0.000000476 0.000003553 10 6 -0.000000381 0.000023358 -0.000009316 11 1 0.000001930 0.000002010 -0.000000086 12 1 -0.000000416 -0.000002323 -0.000007421 13 6 -0.000005716 -0.000006186 0.000005603 14 1 -0.000003729 -0.000001413 -0.000004321 15 6 -0.000008898 -0.000014724 0.000009751 16 1 0.000001870 0.000000266 0.000001796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023358 RMS 0.000006427 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020561 RMS 0.000004915 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 --- 0.00003 0.00005 0.00021 0.00027 0.00050 Eigenvalues --- 0.00125 0.00151 0.01240 0.01366 0.01463 Eigenvalues --- 0.01868 0.01995 0.02088 0.02105 0.02702 Eigenvalues --- 0.03217 0.03616 0.04644 0.06668 0.07604 Eigenvalues --- 0.08036 0.08342 0.09203 0.09238 0.10562 Eigenvalues --- 0.10687 0.11158 0.11860 0.24430 0.25284 Eigenvalues --- 0.25572 0.25956 0.26537 0.27344 0.27708 Eigenvalues --- 0.27819 0.27872 0.28008 0.41308 0.72836 Eigenvalues --- 0.75355 0.79218 Angle between quadratic step and forces= 77.98 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03506735 RMS(Int)= 0.00064075 Iteration 2 RMS(Cart)= 0.00089013 RMS(Int)= 0.00019515 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00019515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04484 0.00000 0.00000 0.00010 0.00010 2.04494 R2 2.04357 0.00001 0.00000 -0.00001 -0.00001 2.04356 R3 2.50829 0.00002 0.00000 0.00002 -0.00007 2.50822 R4 6.32193 -0.00001 0.00000 -0.13775 -0.13801 6.18391 R5 5.19008 0.00000 0.00000 -0.06103 -0.06071 5.12937 R6 2.04340 0.00000 0.00000 0.00000 0.00000 2.04340 R7 2.04829 0.00001 0.00000 0.00004 -0.00006 2.04823 R8 5.10641 0.00000 0.00000 0.01126 0.01121 5.11762 R9 5.38699 0.00001 0.00000 0.05273 0.05271 5.43970 R10 2.04360 0.00000 0.00000 -0.00002 -0.00005 2.04355 R11 2.04105 0.00000 0.00000 0.00001 0.00001 2.04106 R12 2.51984 0.00000 0.00000 0.00004 0.00004 2.51988 R13 2.04110 0.00000 0.00000 0.00000 0.00000 2.04110 R14 2.04573 0.00000 0.00000 -0.00011 0.00002 2.04576 R15 2.51940 -0.00002 0.00000 0.00003 0.00015 2.51955 R16 2.06692 0.00000 0.00000 0.00001 0.00001 2.06692 R17 2.77974 -0.00001 0.00000 -0.00009 0.00000 2.77974 R18 2.06712 0.00000 0.00000 0.00003 0.00003 2.06715 A1 1.97340 0.00000 0.00000 0.00006 0.00031 1.97370 A2 2.15337 0.00000 0.00000 -0.00008 -0.00057 2.15281 A3 2.15642 0.00000 0.00000 0.00002 0.00026 2.15668 A4 1.86601 -0.00001 0.00000 0.04007 0.03988 1.90589 A5 1.57773 -0.00001 0.00000 0.02826 0.02831 1.60604 A6 2.15616 0.00000 0.00000 0.00000 0.00030 2.15646 A7 2.15359 0.00000 0.00000 -0.00007 -0.00067 2.15292 A8 1.97343 0.00000 0.00000 0.00007 0.00037 1.97380 A9 2.63983 0.00000 0.00000 0.03234 0.03204 2.67186 A10 2.25144 0.00000 0.00000 0.03582 0.03558 2.28702 A11 1.69290 0.00000 0.00000 0.00439 0.00458 1.69748 A12 1.52297 -0.00001 0.00000 -0.02392 -0.02424 1.49872 A13 1.97733 0.00000 0.00000 -0.00011 -0.00016 1.97717 A14 2.15399 0.00000 0.00000 0.00011 0.00003 2.15402 A15 2.15181 0.00000 0.00000 0.00000 0.00013 2.15194 A16 1.77761 -0.00001 0.00000 -0.01469 -0.01479 1.76282 A17 1.99830 0.00001 0.00000 -0.01411 -0.01429 1.98401 A18 1.97641 0.00000 0.00000 0.00004 0.00007 1.97648 A19 2.15119 0.00000 0.00000 -0.00005 -0.00019 2.15100 A20 2.15556 0.00000 0.00000 0.00001 0.00012 2.15567 A21 2.12105 0.00000 0.00000 -0.00014 -0.00003 2.12102 A22 2.16693 0.00000 0.00000 0.00006 -0.00016 2.16677 A23 1.99513 0.00000 0.00000 0.00008 0.00019 1.99532 A24 2.16628 0.00000 0.00000 0.00017 -0.00003 2.16625 A25 2.12081 0.00000 0.00000 -0.00018 -0.00008 2.12073 A26 1.99600 0.00000 0.00000 0.00001 0.00012 1.99611 D1 -2.34000 0.00000 0.00000 -0.02234 -0.02274 -2.36273 D2 -2.26095 0.00000 0.00000 -0.01171 -0.01176 -2.27271 D3 0.80382 0.00000 0.00000 -0.02239 -0.02279 0.78104 D4 0.88287 0.00000 0.00000 -0.01176 -0.01181 0.87106 D5 3.13940 0.00000 0.00000 0.00004 -0.00007 3.13933 D6 -0.00169 0.00000 0.00000 0.00016 -0.00015 -0.00184 D7 0.00026 0.00000 0.00000 -0.00002 -0.00012 0.00014 D8 -3.14082 0.00000 0.00000 0.00010 -0.00021 -3.14103 D9 2.20341 0.00000 0.00000 0.03327 0.03313 2.23654 D10 -1.71763 0.00000 0.00000 0.00985 0.01024 -1.70739 D11 -1.92443 0.00000 0.00000 0.05159 0.05166 -1.87277 D12 -1.92216 0.00000 0.00000 0.05075 0.05080 -1.87136 D13 1.21762 0.00000 0.00000 0.05170 0.05159 1.26920 D14 1.21989 0.00000 0.00000 0.05085 0.05072 1.27061 D15 -1.96875 0.00000 0.00000 -0.00403 -0.00421 -1.97297 D16 2.16397 0.00000 0.00000 -0.00138 -0.00172 2.16224 D17 -1.47242 0.00000 0.00000 -0.01036 -0.01019 -1.48261 D18 1.68501 0.00000 0.00000 -0.01035 -0.01026 1.67475 D19 -0.00419 0.00000 0.00000 -0.00002 0.00005 -0.00413 D20 -3.12994 0.00000 0.00000 0.00000 -0.00001 -3.12995 D21 3.12527 0.00000 0.00000 0.00006 0.00018 3.12545 D22 -0.00049 0.00000 0.00000 0.00007 0.00011 -0.00038 D23 -2.17364 0.00001 0.00000 0.03891 0.03867 -2.13496 D24 0.95425 0.00001 0.00000 0.03885 0.03858 0.99284 D25 0.00195 0.00000 0.00000 0.00021 0.00022 0.00218 D26 3.12984 0.00000 0.00000 0.00015 0.00013 3.12998 D27 -3.13123 0.00000 0.00000 0.00016 0.00042 -3.13082 D28 -0.00334 0.00000 0.00000 0.00010 0.00033 -0.00302 D29 0.80507 0.00000 0.00000 -0.00530 -0.00529 0.79978 D30 -2.35134 0.00000 0.00000 -0.00531 -0.00524 -2.35657 D31 -2.34934 0.00000 0.00000 -0.00536 -0.00538 -2.35472 D32 0.77744 0.00000 0.00000 -0.00537 -0.00532 0.77212 Item Value Threshold Converged? 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IN TIME YOU MAY BECOME BOSS AND WORK TWELVE HOURS A DAY AND HAVE ALL THE WORRY. 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 Thu Nov 10 17:06:44 2016.