Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2760. 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 24-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\spk15\Y3C\Exercise 1\TS_TSPM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; -------- TS_TSPM6 -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.00186 1.17518 0.46379 C -1.0803 1.21027 -0.2457 C -1.58474 -0.14238 -0.2326 C -0.3525 -1.32009 0.50609 C 0.86256 -1.13819 -0.25929 C 1.48961 0.07057 -0.29276 H 1.33151 2.17368 0.23248 H -1.40391 1.90286 0.51302 H -2.43246 -0.32684 0.42925 H -0.33463 -0.96877 1.53926 H 1.19488 -1.95973 -0.88951 H 2.32315 0.24285 -0.97456 H -0.83921 -2.2897 0.42464 H -1.73682 -0.59957 -1.21181 H -0.80976 1.65971 -1.18734 H 0.68829 1.03327 1.4873 Add virtual bond connecting atoms C4 and C3 Dist= 3.51D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.4249 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0766 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0798 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4437 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0771 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.0779 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.8577 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0912 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0913 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.4475 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0914 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.088 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3621 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.0874 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0906 calculate D2E/DX2 analytically ! ! A1 A(6,1,7) 120.0042 calculate D2E/DX2 analytically ! ! A2 A(6,1,16) 120.0508 calculate D2E/DX2 analytically ! ! A3 A(7,1,16) 114.4831 calculate D2E/DX2 analytically ! ! A4 A(3,2,8) 119.4133 calculate D2E/DX2 analytically ! ! A5 A(3,2,15) 119.0961 calculate D2E/DX2 analytically ! ! A6 A(8,2,15) 115.0038 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 111.4574 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 115.8064 calculate D2E/DX2 analytically ! ! A9 A(2,3,14) 115.6619 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 99.6109 calculate D2E/DX2 analytically ! ! A11 A(4,3,14) 100.5817 calculate D2E/DX2 analytically ! ! A12 A(9,3,14) 111.4168 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 105.4784 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 100.5565 calculate D2E/DX2 analytically ! ! A15 A(3,4,13) 103.7969 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 116.5101 calculate D2E/DX2 analytically ! ! A17 A(5,4,13) 116.611 calculate D2E/DX2 analytically ! ! A18 A(10,4,13) 111.4117 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 120.7254 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 117.9063 calculate D2E/DX2 analytically ! ! A21 A(6,5,11) 121.0302 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 121.1513 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 118.1054 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 120.4906 calculate D2E/DX2 analytically ! ! D1 D(7,1,6,5) -163.4824 calculate D2E/DX2 analytically ! ! D2 D(7,1,6,12) 10.769 calculate D2E/DX2 analytically ! ! D3 D(16,1,6,5) 44.0259 calculate D2E/DX2 analytically ! ! D4 D(16,1,6,12) -141.7227 calculate D2E/DX2 analytically ! ! D5 D(8,2,3,4) -100.4608 calculate D2E/DX2 analytically ! ! D6 D(8,2,3,9) 12.4517 calculate D2E/DX2 analytically ! ! D7 D(8,2,3,14) 145.4759 calculate D2E/DX2 analytically ! ! D8 D(15,2,3,4) 109.1916 calculate D2E/DX2 analytically ! ! D9 D(15,2,3,9) -137.8959 calculate D2E/DX2 analytically ! ! D10 D(15,2,3,14) -4.8717 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) -55.0781 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,10) 66.4377 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,13) -178.2121 calculate D2E/DX2 analytically ! ! D14 D(9,3,4,5) -177.8276 calculate D2E/DX2 analytically ! ! D15 D(9,3,4,10) -56.3117 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,13) 59.0384 calculate D2E/DX2 analytically ! ! D17 D(14,3,4,5) 68.0688 calculate D2E/DX2 analytically ! ! D18 D(14,3,4,10) -170.4153 calculate D2E/DX2 analytically ! ! D19 D(14,3,4,13) -55.0652 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,6) 60.8649 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,11) -112.5274 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) -49.6569 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,11) 136.9508 calculate D2E/DX2 analytically ! ! D24 D(13,4,5,6) 175.4166 calculate D2E/DX2 analytically ! ! D25 D(13,4,5,11) 2.0242 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,1) 2.5335 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,12) -171.5816 calculate D2E/DX2 analytically ! ! D28 D(11,5,6,1) 175.7181 calculate D2E/DX2 analytically ! ! D29 D(11,5,6,12) 1.6031 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.001862 1.175179 0.463790 2 6 0 -1.080300 1.210272 -0.245695 3 6 0 -1.584743 -0.142375 -0.232602 4 6 0 -0.352495 -1.320087 0.506094 5 6 0 0.862562 -1.138188 -0.259289 6 6 0 1.489608 0.070569 -0.292756 7 1 0 1.331513 2.173677 0.232482 8 1 0 -1.403913 1.902858 0.513019 9 1 0 -2.432460 -0.326839 0.429254 10 1 0 -0.334634 -0.968768 1.539262 11 1 0 1.194884 -1.959725 -0.889508 12 1 0 2.323151 0.242849 -0.974555 13 1 0 -0.839208 -2.289695 0.424644 14 1 0 -1.736824 -0.599565 -1.211812 15 1 0 -0.809762 1.659709 -1.187335 16 1 0 0.688292 1.033271 1.487300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.200000 0.000000 3 C 2.985203 1.443706 0.000000 4 C 2.839441 2.738175 1.857717 0.000000 5 C 2.427739 3.047977 2.642283 1.447502 0.000000 6 C 1.424929 2.811684 3.082304 2.442423 1.362131 7 H 1.076648 2.640766 3.752992 3.888076 3.380858 8 H 2.513900 1.077055 2.184406 3.390118 3.870572 9 H 3.748576 2.155598 1.091194 2.306231 3.462593 10 H 2.745791 2.913813 2.320603 1.091412 2.167203 11 H 3.419985 3.954724 3.385353 2.179730 1.087445 12 H 2.164227 3.612565 3.996314 3.434264 2.133586 13 H 3.923828 3.571729 2.366174 1.087963 2.165584 14 H 3.668482 2.154046 1.091331 2.320931 2.820323 15 H 2.498593 1.077901 2.181655 3.457742 3.389124 16 H 1.079832 2.482442 3.083325 2.753960 2.792164 6 7 8 9 10 6 C 0.000000 7 H 2.173461 0.000000 8 H 3.518383 2.763078 0.000000 9 H 4.007724 4.523140 2.456924 0.000000 10 H 2.786462 3.789285 3.231527 2.458671 0.000000 11 H 2.136602 4.285154 4.862137 4.190832 3.036502 12 H 1.090561 2.483623 4.342754 4.991098 3.853714 13 H 3.392476 4.966955 4.231336 2.528097 1.800504 14 H 3.421053 4.380816 3.057449 1.803160 3.109800 15 H 2.934747 2.620134 1.817509 3.031977 3.816932 16 H 2.176580 1.813512 2.466318 3.564892 2.248830 11 12 13 14 15 11 H 0.000000 12 H 2.476197 0.000000 13 H 2.444055 4.286263 0.000000 14 H 3.247896 4.153234 2.517984 0.000000 15 H 4.148206 3.444984 4.265810 2.442204 0.000000 16 H 3.855370 3.059127 3.808490 3.979013 3.128940 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.001863 -1.175178 0.463790 2 6 0 1.080299 -1.210273 -0.245695 3 6 0 1.584743 0.142373 -0.232602 4 6 0 0.352496 1.320087 0.506094 5 6 0 -0.862561 1.138189 -0.259289 6 6 0 -1.489608 -0.070568 -0.292756 7 1 0 -1.331515 -2.173676 0.232482 8 1 0 1.403911 -1.902859 0.513019 9 1 0 2.432460 0.326837 0.429254 10 1 0 0.334635 0.968768 1.539262 11 1 0 -1.194882 1.959726 -0.889508 12 1 0 -2.323151 -0.242847 -0.974555 13 1 0 0.839210 2.289694 0.424644 14 1 0 1.736825 0.599563 -1.211812 15 1 0 0.809761 -1.659710 -1.187335 16 1 0 -0.688293 -1.033271 1.487300 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4952462 3.7776706 2.4224409 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.893246546744 -2.220765204077 0.876435959928 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.041469341802 -2.287084671253 -0.464296385462 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 2.994730610445 0.269046911792 -0.439554201204 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 0.666121233717 2.494602012914 0.956378934254 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -1.630004021117 2.150864649467 -0.489985322513 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -2.814951154227 -0.133354045534 -0.553228787002 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -2.516198242520 -4.107652444584 0.439327187583 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 2.653008184511 -3.595883048857 0.969465287724 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 4.596683871699 0.617632006374 0.811172378203 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 0.632368277106 1.830705346011 2.908783503515 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 -2.258000283848 3.703345115469 -1.680926636254 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 -4.390119417917 -0.458914739432 -1.841642174677 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 1.585877049477 4.326894815913 0.802460740730 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 3.282122776812 1.133010560870 -2.289992927787 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 1.530225899229 -3.136397085426 -2.243738101233 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 -1.300684897802 -1.952598446190 2.810589554198 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.4694416958 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) = 0.103411834659 A.U. after 15 cycles NFock= 14 Conv=0.41D-08 -V/T= 1.0049 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 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= 48 RMS=1.66D-02 Max=1.03D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.79D-03 Max=3.50D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.11D-04 Max=6.10D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.06D-04 Max=9.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.63D-05 Max=9.63D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.55D-06 Max=2.28D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.18D-07 Max=5.87D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.37D-07 Max=1.57D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 10 RMS=1.94D-08 Max=1.11D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.38D-09 Max=1.20D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 -- -1.04543 -0.94880 -0.90968 -0.80762 -0.74969 Alpha occ. eigenvalues -- -0.65262 -0.61215 -0.58352 -0.51886 -0.50855 Alpha occ. eigenvalues -- -0.49249 -0.47415 -0.45928 -0.43746 -0.42818 Alpha occ. eigenvalues -- -0.35154 -0.30954 Alpha virt. eigenvalues -- 0.01113 0.04913 0.10872 0.18151 0.18938 Alpha virt. eigenvalues -- 0.19364 0.20979 0.21514 0.21803 0.22881 Alpha virt. eigenvalues -- 0.23255 0.23405 0.23909 0.24068 0.24207 Alpha virt. eigenvalues -- 0.24283 0.24918 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.04543 -0.94880 -0.90968 -0.80762 -0.74969 1 1 C 1S 0.30916 -0.18887 -0.44419 0.41085 0.00655 2 1PX -0.00207 0.08752 0.03047 -0.01675 -0.13075 3 1PY 0.10820 -0.08457 0.00509 -0.08927 0.08333 4 1PZ -0.04739 0.04144 0.03768 0.09608 -0.05924 5 2 C 1S 0.24759 0.43292 -0.28965 -0.19433 -0.41088 6 1PX -0.01037 0.10076 0.02111 -0.08627 0.06087 7 1PY 0.07669 0.11475 0.03412 -0.01957 0.26251 8 1PZ 0.00836 -0.00818 -0.00125 0.05443 0.00244 9 3 C 1S 0.28993 0.51362 -0.02300 -0.08692 0.41269 10 1PX -0.06468 0.00764 -0.01638 -0.03259 0.16070 11 1PY -0.02069 -0.10196 0.15445 0.13905 0.20194 12 1PZ 0.01385 -0.00478 0.02665 0.07141 -0.02456 13 4 C 1S 0.36817 0.09559 0.45175 0.36070 -0.09320 14 1PX -0.07495 0.12850 -0.06687 0.07566 0.17955 15 1PY -0.06146 -0.02448 0.06205 0.05461 -0.06444 16 1PZ -0.05494 0.00492 -0.03615 0.11361 -0.00722 17 5 C 1S 0.44597 -0.23658 0.31249 -0.26997 -0.16228 18 1PX 0.03750 0.11161 0.13515 0.22091 -0.07632 19 1PY -0.11277 0.10097 0.12853 0.09124 -0.12533 20 1PZ 0.04749 0.01652 0.05288 0.15722 -0.04492 21 6 C 1S 0.43025 -0.37733 -0.20161 -0.21740 0.20453 22 1PX 0.10839 -0.01246 0.02376 0.03529 -0.08350 23 1PY 0.04934 -0.03263 0.22571 -0.27688 -0.08071 24 1PZ 0.04960 -0.01814 -0.05186 0.15728 -0.02680 25 7 H 1S 0.10716 -0.06742 -0.22384 0.23250 -0.01646 26 8 H 1S 0.09903 0.18143 -0.14993 -0.07344 -0.28775 27 9 H 1S 0.11670 0.23418 0.00684 -0.01303 0.27921 28 10 H 1S 0.16448 0.05095 0.17388 0.22529 -0.03786 29 11 H 1S 0.14997 -0.09272 0.15687 -0.17210 -0.10224 30 12 H 1S 0.14265 -0.15996 -0.10349 -0.14275 0.14829 31 13 H 1S 0.13521 0.06413 0.22614 0.21039 -0.02536 32 14 H 1S 0.12468 0.21971 0.01247 -0.04594 0.26676 33 15 H 1S 0.10451 0.17024 -0.15085 -0.09993 -0.27036 34 16 H 1S 0.14036 -0.05628 -0.18285 0.24296 -0.05085 6 7 8 9 10 O O O O O Eigenvalues -- -0.65262 -0.61215 -0.58352 -0.51886 -0.50855 1 1 C 1S 0.23279 0.03834 0.00917 -0.00520 -0.00669 2 1PX 0.06993 -0.14384 0.03226 0.15549 -0.02827 3 1PY -0.19568 -0.28641 -0.10847 -0.09444 -0.26210 4 1PZ 0.22375 -0.16421 0.19179 0.36324 0.02752 5 2 C 1S -0.12787 0.02865 -0.00936 -0.01579 0.02258 6 1PX -0.00911 -0.01344 0.17422 -0.12677 0.01821 7 1PY 0.09837 -0.13289 -0.09374 -0.14606 0.49048 8 1PZ 0.00400 -0.11294 0.42843 -0.27595 -0.06336 9 3 C 1S 0.13575 -0.02215 0.00708 -0.02070 0.04873 10 1PX 0.07046 0.06294 0.22556 0.03364 -0.31896 11 1PY 0.04244 0.09125 -0.05344 0.18456 -0.37246 12 1PZ -0.11309 -0.10356 0.41438 -0.21375 0.02453 13 4 C 1S -0.22573 0.05929 -0.03250 -0.00503 0.03793 14 1PX -0.15634 0.14642 0.09424 0.21481 -0.07807 15 1PY -0.02543 0.32125 0.02004 0.01332 -0.20781 16 1PZ -0.26483 -0.10569 0.18843 0.31204 0.21776 17 5 C 1S 0.29378 -0.00624 0.03824 -0.04506 0.00320 18 1PX 0.01794 -0.03360 -0.22302 -0.33281 -0.04352 19 1PY 0.21570 0.33602 0.07640 -0.15113 0.09010 20 1PZ -0.11222 -0.21893 -0.09208 -0.08542 -0.02784 21 6 C 1S -0.28745 0.02139 -0.00671 -0.00829 -0.05873 22 1PX 0.15034 -0.29727 -0.14422 -0.07090 -0.18718 23 1PY 0.12012 -0.16941 0.15077 0.34841 0.03984 24 1PZ 0.09427 -0.25241 -0.06716 -0.06766 -0.17646 25 7 H 1S 0.18799 0.24661 0.03870 -0.02445 0.17345 26 8 H 1S -0.09722 0.01686 0.27615 -0.09880 -0.24762 27 9 H 1S 0.05613 -0.00715 0.28854 -0.05537 -0.19341 28 10 H 1S -0.25136 -0.11156 0.11188 0.21272 0.21766 29 11 H 1S 0.28333 0.25377 0.13953 0.00156 0.07393 30 12 H 1S -0.26029 0.28176 0.08267 0.02535 0.15215 31 13 H 1S -0.15670 0.26927 0.01596 0.06438 -0.16127 32 14 H 1S 0.14865 0.08688 -0.23989 0.18453 -0.14198 33 15 H 1S -0.09042 0.12325 -0.25750 0.22751 -0.09855 34 16 H 1S 0.23238 -0.13681 0.13661 0.26988 -0.00351 11 12 13 14 15 O O O O O Eigenvalues -- -0.49249 -0.47415 -0.45928 -0.43746 -0.42818 1 1 C 1S 0.03473 0.00389 0.07159 -0.00652 -0.03373 2 1PX 0.03697 -0.23637 0.01837 -0.18172 0.04908 3 1PY 0.44859 0.12819 0.05526 -0.24261 -0.06635 4 1PZ 0.26967 -0.03040 -0.28026 -0.03566 0.25711 5 2 C 1S 0.05011 -0.02246 0.01299 0.00837 0.00345 6 1PX 0.09533 0.15040 -0.15250 0.26095 -0.06317 7 1PY 0.24443 -0.09305 0.13805 0.12356 0.05374 8 1PZ 0.02610 -0.26601 -0.22933 0.04217 -0.32649 9 3 C 1S -0.00469 -0.00896 -0.00202 -0.01892 -0.00519 10 1PX -0.11140 0.38279 0.03377 0.11889 0.14301 11 1PY -0.24502 -0.10704 -0.09293 -0.27205 -0.08859 12 1PZ -0.09578 -0.06080 0.31691 -0.18722 0.35657 13 4 C 1S -0.03041 -0.04493 -0.05638 -0.00609 0.03583 14 1PX 0.11220 -0.35666 0.28293 -0.05010 -0.11174 15 1PY 0.32999 -0.00665 0.11172 0.40561 0.08542 16 1PZ -0.04868 0.31984 0.13032 0.01471 -0.30005 17 5 C 1S -0.07212 0.06096 0.02550 0.02496 -0.00081 18 1PX -0.09765 -0.08630 -0.21603 -0.15896 0.19812 19 1PY 0.22722 0.29447 -0.01700 -0.25905 -0.10764 20 1PZ -0.06690 0.24332 -0.25086 0.25479 0.17558 21 6 C 1S 0.05411 -0.01510 -0.02537 0.04123 0.02067 22 1PX -0.11054 -0.15803 0.35863 0.06208 -0.17216 23 1PY -0.14483 -0.14650 -0.01140 0.29218 0.10221 24 1PZ 0.15643 0.26302 0.12836 0.17454 -0.12358 25 7 H 1S -0.35007 -0.02805 0.04512 0.23028 -0.02625 26 8 H 1S -0.05591 -0.08375 -0.23310 0.02488 -0.23338 27 9 H 1S -0.14387 0.17966 0.16729 -0.07070 0.25399 28 10 H 1S -0.11482 0.20673 0.02910 -0.11601 -0.22339 29 11 H 1S 0.14286 0.12135 0.17428 -0.23130 -0.20911 30 12 H 1S 0.03856 -0.02386 -0.30021 -0.14608 0.17886 31 13 H 1S 0.24534 -0.17396 0.14020 0.27271 0.06049 32 14 H 1S -0.02450 0.03225 -0.24965 0.04179 -0.28138 33 15 H 1S -0.09432 0.15974 0.15580 -0.12297 0.23024 34 16 H 1S 0.24991 -0.05497 -0.16306 -0.11521 0.16526 16 17 18 19 20 O O V V V Eigenvalues -- -0.35154 -0.30954 0.01113 0.04913 0.10872 1 1 C 1S -0.05026 -0.02913 0.09569 0.05193 -0.03873 2 1PX -0.37587 -0.44060 0.47877 0.34719 -0.22810 3 1PY -0.01080 0.03819 -0.02537 -0.03463 0.01424 4 1PZ 0.07889 0.23004 -0.20504 -0.15572 0.09067 5 2 C 1S 0.03524 -0.05726 -0.11045 -0.00603 0.04987 6 1PX 0.00385 0.55083 0.58493 0.01547 -0.27144 7 1PY -0.06503 -0.12006 -0.09783 -0.00731 0.02794 8 1PZ -0.03337 -0.20806 -0.21685 -0.00807 0.09821 9 3 C 1S 0.06731 -0.05324 0.01265 -0.12282 -0.14473 10 1PX -0.35681 0.01585 -0.05573 0.30415 0.38200 11 1PY 0.21766 -0.08864 0.03331 -0.23389 -0.29519 12 1PZ 0.18157 -0.02100 0.02360 -0.16594 -0.21413 13 4 C 1S 0.03713 0.06783 0.05915 0.10212 0.13603 14 1PX 0.25903 0.14481 0.17571 0.19921 0.37687 15 1PY -0.22292 -0.15767 -0.15055 -0.20422 -0.33836 16 1PZ -0.21012 -0.04131 -0.11641 -0.14651 -0.21854 17 5 C 1S 0.01615 0.00657 -0.00180 -0.02212 0.04684 18 1PX -0.23397 0.24671 -0.23814 0.24761 -0.17761 19 1PY 0.09488 -0.17321 0.15759 -0.10680 0.09196 20 1PZ 0.19361 -0.39606 0.32420 -0.29783 0.29717 21 6 C 1S -0.00002 -0.00073 0.00145 0.01538 -0.03479 22 1PX -0.30684 0.17128 0.09960 -0.38035 0.17488 23 1PY 0.13113 -0.07192 -0.06518 0.15745 -0.09497 24 1PZ 0.45455 -0.10531 -0.11438 0.44735 -0.22944 25 7 H 1S 0.06957 0.02839 -0.00816 0.01861 -0.02373 26 8 H 1S 0.04159 0.05110 -0.00701 -0.04566 -0.02088 27 9 H 1S -0.07683 -0.06216 -0.08245 -0.00464 -0.01023 28 10 H 1S -0.10631 0.07080 -0.05788 0.06929 -0.01660 29 11 H 1S 0.04332 0.03048 0.02001 0.03559 0.03345 30 12 H 1S -0.07170 -0.06579 0.04924 0.02232 0.00358 31 13 H 1S -0.03935 -0.02611 -0.01354 -0.00219 0.02657 32 14 H 1S -0.06798 -0.05841 -0.05494 -0.01639 -0.01057 33 15 H 1S 0.07297 0.04547 -0.01395 -0.04553 -0.03168 34 16 H 1S -0.08371 0.07512 0.04559 -0.06862 0.02265 21 22 23 24 25 V V V V V Eigenvalues -- 0.18151 0.18938 0.19364 0.20979 0.21514 1 1 C 1S -0.13814 0.16222 -0.11601 -0.03742 0.21329 2 1PX 0.08234 -0.11740 0.06067 0.01395 -0.10410 3 1PY -0.14570 0.32618 -0.23059 -0.02959 0.16324 4 1PZ 0.19010 -0.17967 0.12030 0.02217 -0.20600 5 2 C 1S 0.03273 0.18532 0.25276 -0.02365 0.01616 6 1PX 0.01050 0.10291 0.12256 -0.11618 0.01106 7 1PY 0.06428 0.33746 0.47901 0.04980 0.04367 8 1PZ 0.01069 0.01648 0.02025 -0.33523 -0.07978 9 3 C 1S -0.01442 -0.15098 -0.22129 -0.01737 -0.03556 10 1PX 0.00786 0.18447 0.24232 -0.22139 -0.03660 11 1PY 0.07360 0.32645 0.45658 0.05379 0.05741 12 1PZ 0.03120 -0.01802 -0.04650 -0.44601 -0.06165 13 4 C 1S -0.24530 -0.00225 0.06012 -0.00912 -0.13160 14 1PX 0.40297 0.15076 -0.12651 0.03660 -0.02659 15 1PY 0.09671 0.11243 -0.06676 0.06717 -0.29250 16 1PZ 0.34062 -0.01668 -0.06784 -0.05560 0.32891 17 5 C 1S 0.18254 0.00116 -0.00906 -0.02566 0.21774 18 1PX 0.46981 0.14872 -0.16870 0.00930 0.06355 19 1PY 0.05565 0.28877 -0.22963 0.04717 -0.25210 20 1PZ 0.28305 -0.00871 -0.03200 0.00884 0.07777 21 6 C 1S 0.09830 -0.07356 0.04548 0.05026 -0.39416 22 1PX 0.21451 -0.01724 -0.02393 0.04939 -0.21510 23 1PY -0.06583 0.45261 -0.34006 0.00485 0.02660 24 1PZ 0.21159 -0.16930 0.09960 0.03136 -0.12351 25 7 H 1S 0.05658 0.11851 -0.07971 0.01467 -0.10543 26 8 H 1S 0.00193 0.03200 0.05023 0.33771 0.07555 27 9 H 1S -0.04633 -0.07638 -0.05952 0.45696 0.07702 28 10 H 1S -0.10250 0.07859 -0.00501 0.08969 -0.31888 29 11 H 1S 0.14584 -0.21098 0.13064 -0.00507 0.06888 30 12 H 1S 0.25782 0.01597 -0.05590 0.01845 0.07906 31 13 H 1S -0.05497 -0.20057 0.06033 -0.07734 0.40198 32 14 H 1S 0.01556 -0.06461 -0.10196 -0.40799 -0.04720 33 15 H 1S 0.01617 0.03322 0.04744 -0.30823 -0.06607 34 16 H 1S -0.08712 0.02455 -0.00660 0.00327 0.04700 26 27 28 29 30 V V V V V Eigenvalues -- 0.21803 0.22881 0.23255 0.23405 0.23909 1 1 C 1S 0.01943 0.13337 0.35225 0.02688 0.02545 2 1PX -0.10985 0.01667 -0.00745 -0.00972 -0.12135 3 1PY -0.28347 0.05399 -0.09836 -0.02092 0.02947 4 1PZ -0.27475 0.12365 0.17756 0.00944 -0.23871 5 2 C 1S -0.00940 0.06355 0.11259 0.34541 -0.07523 6 1PX -0.00734 0.05165 -0.02366 0.13761 0.02464 7 1PY -0.02015 -0.03395 -0.11383 -0.09745 0.00793 8 1PZ -0.00348 0.06045 -0.05465 0.09558 0.10212 9 3 C 1S 0.02937 -0.08364 0.14773 -0.45157 0.00854 10 1PX -0.01732 -0.06964 0.08609 -0.24405 -0.03100 11 1PY -0.01514 0.00345 0.02204 -0.01676 -0.02371 12 1PZ 0.02223 0.00085 -0.03112 -0.01201 -0.03718 13 4 C 1S -0.14082 -0.21350 0.38290 0.06965 0.08956 14 1PX 0.24058 0.01046 0.06311 0.04637 0.03921 15 1PY 0.20621 0.05571 0.16437 0.00032 0.25515 16 1PZ -0.02703 -0.23687 0.17341 0.03630 -0.15742 17 5 C 1S 0.38731 0.27748 0.06097 -0.05438 -0.22935 18 1PX 0.05672 -0.17838 -0.10004 0.03472 0.02066 19 1PY -0.03859 -0.03551 -0.06374 -0.00301 -0.38169 20 1PZ 0.03299 -0.09721 -0.08033 0.04560 0.18832 21 6 C 1S 0.02065 -0.37482 -0.10347 0.08089 -0.28638 22 1PX -0.25203 0.14495 -0.00969 -0.04580 0.05235 23 1PY -0.18974 -0.12764 -0.01955 0.02351 0.10005 24 1PZ -0.08689 0.15533 -0.01557 -0.06149 0.03769 25 7 H 1S -0.37549 -0.02213 -0.28992 -0.02572 -0.08408 26 8 H 1S -0.00533 -0.11630 -0.08349 -0.39979 -0.01675 27 9 H 1S -0.02805 0.09552 -0.12585 0.46713 0.03911 28 10 H 1S 0.19812 0.37833 -0.31838 -0.08321 0.13015 29 11 H 1S -0.23516 -0.28971 -0.06180 0.07400 0.49810 30 12 H 1S -0.27176 0.44281 0.06171 -0.11653 0.25373 31 13 H 1S -0.17097 0.07472 -0.38152 -0.07553 -0.28065 32 14 H 1S 0.00640 0.05828 -0.12729 0.32951 -0.02641 33 15 H 1S -0.00385 0.00446 -0.15997 -0.17695 0.13739 34 16 H 1S 0.32481 -0.24234 -0.35811 -0.00762 0.20151 31 32 33 34 V V V V Eigenvalues -- 0.24068 0.24207 0.24283 0.24918 1 1 C 1S 0.04307 0.04806 -0.16393 -0.37700 2 1PX -0.04816 0.06859 0.14760 -0.03032 3 1PY -0.10215 0.03623 0.39222 0.02718 4 1PZ -0.05672 0.07819 0.13732 -0.22079 5 2 C 1S -0.01712 -0.41195 0.05201 0.07531 6 1PX -0.13092 0.04295 -0.05594 -0.01761 7 1PY 0.14226 0.27926 -0.03888 -0.04629 8 1PZ -0.43969 0.15825 -0.14928 0.02077 9 3 C 1S -0.21343 -0.23418 0.01739 0.00388 10 1PX 0.05063 -0.14755 0.03368 0.02133 11 1PY -0.10273 -0.14127 -0.02334 -0.00006 12 1PZ 0.38281 -0.03980 0.10213 -0.03564 13 4 C 1S 0.04414 0.17246 0.02079 0.26718 14 1PX -0.02232 0.08296 0.12864 -0.01298 15 1PY -0.00117 0.03660 0.18649 0.00127 16 1PZ -0.04934 0.08822 -0.01780 0.15762 17 5 C 1S -0.07582 0.11271 0.21090 0.12064 18 1PX -0.02513 -0.06922 -0.04219 -0.16358 19 1PY 0.02181 0.00673 -0.27526 0.07406 20 1PZ -0.02099 -0.05254 0.08253 -0.20035 21 6 C 1S -0.03271 -0.02679 -0.12117 -0.13062 22 1PX 0.09808 -0.06041 -0.27112 0.16641 23 1PY 0.06365 -0.07678 -0.25549 -0.10349 24 1PZ 0.07236 -0.01485 -0.15601 0.22429 25 7 H 1S -0.13376 0.02044 0.48550 0.20802 26 8 H 1S 0.39222 0.30788 0.05032 -0.08920 27 9 H 1S -0.08606 0.27085 -0.08148 0.01100 28 10 H 1S 0.00249 -0.17184 0.05479 -0.30936 29 11 H 1S 0.01875 -0.12082 0.06140 -0.25165 30 12 H 1S 0.13048 -0.03734 -0.20541 0.27670 31 13 H 1S -0.02984 -0.15882 -0.19487 -0.13948 32 14 H 1S 0.46363 0.17769 0.07509 -0.02125 33 15 H 1S -0.31607 0.50099 -0.17960 -0.06073 34 16 H 1S 0.03924 -0.12012 -0.09040 0.44444 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12822 2 1PX 0.00986 1.01196 3 1PY -0.04193 0.03047 1.05812 4 1PZ 0.03085 0.02452 0.04018 1.08670 5 2 C 1S 0.02879 0.17420 0.00139 -0.07703 1.13003 6 1PX -0.17999 -0.67966 0.02533 0.29390 -0.00353 7 1PY 0.03427 0.10883 0.00906 -0.04403 -0.05093 8 1PZ 0.06276 0.25476 -0.01305 -0.10524 -0.00650 9 3 C 1S -0.00289 0.00541 -0.00607 -0.00991 0.27336 10 1PX 0.01650 0.03161 -0.00039 -0.00174 -0.22089 11 1PY -0.00409 0.02261 0.00102 -0.01609 -0.43710 12 1PZ -0.00644 -0.00402 -0.00006 -0.00456 0.01870 13 4 C 1S -0.03677 -0.06444 -0.01179 0.02676 -0.00412 14 1PX -0.01272 -0.14525 0.02009 0.05306 0.00692 15 1PY 0.03537 0.13512 -0.00968 -0.06131 0.00489 16 1PZ 0.01678 0.09676 0.00243 -0.07353 -0.00986 17 5 C 1S -0.00219 -0.00187 -0.01012 -0.00887 -0.00989 18 1PX 0.00669 -0.00173 0.02586 0.02019 -0.03758 19 1PY 0.00607 -0.01611 0.01267 -0.01565 0.02670 20 1PZ -0.01495 0.02766 -0.01423 -0.03066 0.04264 21 6 C 1S 0.27839 -0.17445 0.38090 -0.24907 -0.00163 22 1PX 0.20044 0.22522 0.17220 -0.25866 -0.01103 23 1PY -0.37723 0.14636 -0.34731 0.34502 0.00176 24 1PZ 0.23664 -0.36693 0.34409 0.00745 0.01000 25 7 H 1S 0.55854 -0.26349 -0.74535 -0.19450 -0.00587 26 8 H 1S -0.00244 0.00121 -0.00418 -0.00031 0.55857 27 9 H 1S 0.01511 0.06433 -0.00106 -0.02681 -0.01082 28 10 H 1S 0.00490 0.01180 0.01279 0.00150 -0.01183 29 11 H 1S 0.04537 -0.03915 0.05777 -0.02705 0.00441 30 12 H 1S -0.01477 0.00388 -0.01597 0.02124 0.01135 31 13 H 1S 0.01411 0.01976 0.00443 -0.00382 0.01768 32 14 H 1S 0.01169 0.04975 -0.00096 -0.02140 -0.00714 33 15 H 1S 0.00334 0.00143 -0.00104 -0.00251 0.55780 34 16 H 1S 0.55488 0.24169 0.12846 0.76223 0.00353 6 7 8 9 10 6 1PX 0.99869 7 1PY -0.01625 1.02359 8 1PZ 0.03764 -0.00402 1.11283 9 3 C 1S 0.09904 0.46358 0.03136 1.11178 10 1PX 0.22516 -0.32053 -0.09355 0.03480 1.03259 11 1PY -0.37254 -0.54991 0.04039 0.03599 0.01347 12 1PZ -0.10881 0.02673 0.13030 -0.00903 0.03607 13 4 C 1S 0.01616 -0.01005 -0.00923 0.08976 -0.22494 14 1PX -0.01482 -0.01545 0.00072 0.18926 -0.33328 15 1PY 0.02188 0.02101 -0.00333 -0.20085 0.36452 16 1PZ 0.02790 0.00642 -0.00927 -0.13423 0.24593 17 5 C 1S 0.02007 -0.00777 -0.00772 -0.00303 0.00553 18 1PX 0.16898 -0.03745 -0.06196 -0.00895 -0.00868 19 1PY -0.12223 0.02187 0.04592 0.00771 0.01329 20 1PZ -0.21862 0.04047 0.07846 0.01048 0.03912 21 6 C 1S 0.00283 0.00020 0.00313 -0.00854 0.01154 22 1PX 0.00864 0.01289 -0.00631 -0.04715 0.10699 23 1PY 0.00104 -0.00163 -0.00398 0.01517 -0.03833 24 1PZ 0.01910 -0.01645 -0.00357 0.04486 -0.11101 25 7 H 1S 0.01493 -0.00581 -0.00478 0.00926 -0.00724 26 8 H 1S 0.25372 -0.50374 0.58662 -0.01272 0.01519 27 9 H 1S 0.02554 -0.01832 -0.01821 0.53748 0.62526 28 10 H 1S 0.04755 -0.01173 -0.01571 0.00210 -0.00413 29 11 H 1S -0.00879 0.00248 0.00310 0.01412 -0.03175 30 12 H 1S -0.05191 0.01045 0.01773 0.00448 -0.00144 31 13 H 1S 0.01656 0.02325 -0.00202 -0.00947 0.01147 32 14 H 1S 0.01569 -0.01376 -0.00090 0.53629 0.09161 33 15 H 1S -0.20262 -0.31750 -0.72101 -0.01140 0.01824 34 16 H 1S -0.00965 0.00364 0.00502 -0.00997 0.02555 11 12 13 14 15 11 1PY 0.99557 12 1PZ -0.02888 1.11410 13 4 C 1S 0.16862 0.11933 1.11594 14 1PX 0.29356 0.21085 0.02861 0.98896 15 1PY -0.25605 -0.20415 0.02108 0.04485 1.06153 16 1PZ -0.19799 -0.11270 0.03592 -0.00420 -0.05359 17 5 C 1S -0.00363 0.00486 0.26359 -0.41221 -0.06485 18 1PX -0.01087 -0.00155 0.41739 -0.34336 -0.16171 19 1PY 0.00790 0.00777 0.02807 -0.15887 0.14353 20 1PZ -0.00178 -0.00082 0.21775 -0.49073 0.06534 21 6 C 1S -0.00462 -0.00591 -0.00226 0.00611 0.01020 22 1PX -0.07720 -0.05425 0.00051 0.00401 -0.01064 23 1PY 0.02403 0.01647 -0.00826 0.02840 0.01004 24 1PZ 0.08080 0.05354 -0.01531 0.02668 -0.00968 25 7 H 1S -0.00945 0.00133 0.01288 0.00300 -0.01067 26 8 H 1S 0.01477 -0.01553 0.01315 0.02229 -0.02568 27 9 H 1S 0.12691 0.52194 -0.00495 0.00795 0.00058 28 10 H 1S -0.00292 -0.00235 0.53712 -0.01969 -0.29008 29 11 H 1S 0.02093 0.01607 -0.01601 0.01638 0.00282 30 12 H 1S 0.00170 0.00216 0.04118 -0.07613 0.00122 31 13 H 1S -0.00315 -0.00521 0.54084 0.36208 0.73780 32 14 H 1S 0.33622 -0.74994 0.00147 -0.00307 0.00083 33 15 H 1S 0.00999 0.00388 0.01732 0.02991 -0.03233 34 16 H 1S -0.01814 -0.01178 0.00449 -0.00700 -0.01205 16 17 18 19 20 16 1PZ 1.07333 17 5 C 1S -0.25297 1.10415 18 1PX -0.42223 -0.02582 0.98875 19 1PY 0.00830 0.05627 -0.02592 1.03205 20 1PZ -0.01666 -0.02544 -0.00910 -0.01708 1.05169 21 6 C 1S -0.00698 0.30906 -0.23412 -0.44374 0.00840 22 1PX 0.02165 0.22235 0.22734 -0.43089 -0.34885 23 1PY -0.00450 0.44945 -0.43026 -0.40240 0.15171 24 1PZ -0.02326 0.04082 -0.33060 0.13721 0.52125 25 7 H 1S -0.00117 0.04457 -0.03663 -0.04481 0.01921 26 8 H 1S -0.01810 0.00254 0.00985 -0.00795 -0.01342 27 9 H 1S -0.00080 0.01681 -0.00481 0.01940 0.04339 28 10 H 1S 0.76849 0.00172 -0.02872 0.00918 0.01269 29 11 H 1S 0.02278 0.56977 -0.24277 0.60193 -0.46812 30 12 H 1S -0.02612 -0.01879 0.01075 0.01519 -0.00730 31 13 H 1S -0.08857 -0.01237 -0.01291 0.00415 -0.00256 32 14 H 1S 0.00051 -0.00204 -0.01793 0.01131 0.01782 33 15 H 1S -0.01807 0.00207 0.00481 -0.00234 -0.00456 34 16 H 1S 0.00181 -0.01159 0.05040 -0.01702 -0.06119 21 22 23 24 25 21 6 C 1S 1.09962 22 1PX -0.05809 1.03061 23 1PY -0.00760 0.01132 0.97442 24 1PZ -0.03241 0.02131 0.01239 1.03467 25 7 H 1S -0.01396 -0.00601 0.00985 -0.01040 0.86708 26 8 H 1S 0.00724 -0.01244 -0.00058 0.01996 0.00647 27 9 H 1S 0.00329 0.01504 -0.00499 -0.01727 -0.00373 28 10 H 1S -0.01037 0.04463 -0.03002 -0.05892 -0.00028 29 11 H 1S -0.01866 -0.00442 -0.01723 -0.00925 -0.01308 30 12 H 1S 0.56579 -0.60960 -0.12584 -0.50579 -0.01686 31 13 H 1S 0.04390 0.02651 0.04865 0.00696 -0.00010 32 14 H 1S 0.00159 0.00351 -0.00200 -0.00428 -0.00268 33 15 H 1S 0.00002 -0.01385 0.00441 0.01365 0.00610 34 16 H 1S -0.00060 -0.02530 0.02094 0.00775 -0.00550 26 27 28 29 30 26 8 H 1S 0.86873 27 9 H 1S -0.02462 0.86760 28 10 H 1S 0.00623 -0.00467 0.85856 29 11 H 1S 0.00201 -0.00211 0.05936 0.86185 30 12 H 1S -0.00152 0.00688 0.00632 -0.01692 0.86351 31 13 H 1S -0.00282 0.00333 0.00009 -0.01865 -0.01211 32 14 H 1S 0.06481 -0.00220 0.02237 0.00551 0.00404 33 15 H 1S -0.01037 0.06024 0.00231 0.00354 0.00382 34 16 H 1S 0.00497 0.00507 0.03946 0.00536 0.06328 31 32 33 34 31 13 H 1S 0.87254 32 14 H 1S 0.00069 0.86314 33 15 H 1S -0.00440 -0.02588 0.86219 34 16 H 1S 0.00244 0.00223 0.00519 0.85489 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12822 2 1PX 0.00000 1.01196 3 1PY 0.00000 0.00000 1.05812 4 1PZ 0.00000 0.00000 0.00000 1.08670 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.13003 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.99869 7 1PY 0.00000 1.02359 8 1PZ 0.00000 0.00000 1.11283 9 3 C 1S 0.00000 0.00000 0.00000 1.11178 10 1PX 0.00000 0.00000 0.00000 0.00000 1.03259 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.99557 12 1PZ 0.00000 1.11410 13 4 C 1S 0.00000 0.00000 1.11594 14 1PX 0.00000 0.00000 0.00000 0.98896 15 1PY 0.00000 0.00000 0.00000 0.00000 1.06153 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.07333 17 5 C 1S 0.00000 1.10415 18 1PX 0.00000 0.00000 0.98875 19 1PY 0.00000 0.00000 0.00000 1.03205 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.05169 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.09962 22 1PX 0.00000 1.03061 23 1PY 0.00000 0.00000 0.97442 24 1PZ 0.00000 0.00000 0.00000 1.03467 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86708 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.86873 27 9 H 1S 0.00000 0.86760 28 10 H 1S 0.00000 0.00000 0.85856 29 11 H 1S 0.00000 0.00000 0.00000 0.86185 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86351 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.87254 32 14 H 1S 0.00000 0.86314 33 15 H 1S 0.00000 0.00000 0.86219 34 16 H 1S 0.00000 0.00000 0.00000 0.85489 Gross orbital populations: 1 1 1 C 1S 1.12822 2 1PX 1.01196 3 1PY 1.05812 4 1PZ 1.08670 5 2 C 1S 1.13003 6 1PX 0.99869 7 1PY 1.02359 8 1PZ 1.11283 9 3 C 1S 1.11178 10 1PX 1.03259 11 1PY 0.99557 12 1PZ 1.11410 13 4 C 1S 1.11594 14 1PX 0.98896 15 1PY 1.06153 16 1PZ 1.07333 17 5 C 1S 1.10415 18 1PX 0.98875 19 1PY 1.03205 20 1PZ 1.05169 21 6 C 1S 1.09962 22 1PX 1.03061 23 1PY 0.97442 24 1PZ 1.03467 25 7 H 1S 0.86708 26 8 H 1S 0.86873 27 9 H 1S 0.86760 28 10 H 1S 0.85856 29 11 H 1S 0.86185 30 12 H 1S 0.86351 31 13 H 1S 0.87254 32 14 H 1S 0.86314 33 15 H 1S 0.86219 34 16 H 1S 0.85489 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.284999 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.265140 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.254045 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.239766 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.176640 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.139317 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.867075 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.868731 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.867600 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.858561 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861848 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863515 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.872542 0.000000 0.000000 0.000000 14 H 0.000000 0.863141 0.000000 0.000000 15 H 0.000000 0.000000 0.862189 0.000000 16 H 0.000000 0.000000 0.000000 0.854890 Mulliken charges: 1 1 C -0.284999 2 C -0.265140 3 C -0.254045 4 C -0.239766 5 C -0.176640 6 C -0.139317 7 H 0.132925 8 H 0.131269 9 H 0.132400 10 H 0.141439 11 H 0.138152 12 H 0.136485 13 H 0.127458 14 H 0.136859 15 H 0.137811 16 H 0.145110 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006964 2 C 0.003939 3 C 0.015213 4 C 0.029132 5 C -0.038488 6 C -0.002832 APT charges: 1 1 C -0.284999 2 C -0.265140 3 C -0.254045 4 C -0.239766 5 C -0.176640 6 C -0.139317 7 H 0.132925 8 H 0.131269 9 H 0.132400 10 H 0.141439 11 H 0.138152 12 H 0.136485 13 H 0.127458 14 H 0.136859 15 H 0.137811 16 H 0.145110 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.006964 2 C 0.003939 3 C 0.015213 4 C 0.029132 5 C -0.038488 6 C -0.002832 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6440 Y= -0.1150 Z= 0.0957 Tot= 0.6612 N-N= 1.434694416958D+02 E-N=-2.451723242586D+02 KE=-2.098063549634D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.045435 -1.065447 2 O -0.948798 -0.969616 3 O -0.909676 -0.931912 4 O -0.807616 -0.821029 5 O -0.749695 -0.775578 6 O -0.652625 -0.678850 7 O -0.612150 -0.607897 8 O -0.583516 -0.584313 9 O -0.518862 -0.497592 10 O -0.508548 -0.498389 11 O -0.492488 -0.496282 12 O -0.474149 -0.470551 13 O -0.459276 -0.471563 14 O -0.437456 -0.443831 15 O -0.428183 -0.452625 16 O -0.351540 -0.374984 17 O -0.309536 -0.349861 18 V 0.011131 -0.268042 19 V 0.049127 -0.247635 20 V 0.108719 -0.212956 21 V 0.181512 -0.176633 22 V 0.189385 -0.165658 23 V 0.193639 -0.157526 24 V 0.209794 -0.234455 25 V 0.215144 -0.208195 26 V 0.218032 -0.220293 27 V 0.228814 -0.237150 28 V 0.232551 -0.240053 29 V 0.234049 -0.243480 30 V 0.239091 -0.206801 31 V 0.240685 -0.206347 32 V 0.242065 -0.227982 33 V 0.242833 -0.181601 34 V 0.249183 -0.216984 Total kinetic energy from orbitals=-2.098063549634D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 61.451 0.138 51.660 -2.894 -0.696 23.744 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.050818411 0.000863318 -0.017319348 2 6 0.050849595 -0.000859915 0.017327011 3 6 0.034064049 -0.032601479 0.020441862 4 6 -0.034091803 0.032598898 -0.020426991 5 6 -0.000016580 -0.000018909 -0.000014464 6 6 0.000002378 0.000010774 0.000000885 7 1 -0.000008596 -0.000003877 -0.000001303 8 1 -0.000001737 -0.000002094 -0.000005617 9 1 0.000013922 0.000003908 -0.000005830 10 1 -0.000003673 0.000001719 -0.000003090 11 1 0.000004037 0.000009573 0.000005075 12 1 0.000002853 -0.000000142 0.000001499 13 1 -0.000000251 -0.000005069 -0.000002411 14 1 0.000002525 0.000003398 -0.000000816 15 1 -0.000000292 -0.000000079 0.000003854 16 1 0.000001983 -0.000000024 -0.000000315 ------------------------------------------------------------------- Cartesian Forces: Max 0.050849595 RMS 0.015174781 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.116664743 RMS 0.034392803 Search for a saddle point. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.39781 -0.00526 -0.00191 0.00619 0.01099 Eigenvalues --- 0.01208 0.01846 0.02518 0.02830 0.03446 Eigenvalues --- 0.03694 0.03860 0.05234 0.06908 0.06978 Eigenvalues --- 0.07859 0.08961 0.09302 0.10952 0.11116 Eigenvalues --- 0.11328 0.11850 0.12441 0.13578 0.14677 Eigenvalues --- 0.19736 0.25099 0.25696 0.25743 0.26420 Eigenvalues --- 0.26547 0.26708 0.27413 0.27616 0.27815 Eigenvalues --- 0.28600 0.31643 0.45107 0.53928 0.62073 Eigenvalues --- 0.68249 0.87662 Eigenvectors required to have negative eigenvalues: R7 D20 R4 A13 R1 1 0.32666 0.28714 -0.27939 0.27817 -0.25159 A15 A19 D21 D3 D28 1 -0.24785 0.24420 0.21800 -0.20895 0.19622 RFO step: Lambda0=1.004205242D-01 Lambda=-6.56944184D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.597 Iteration 1 RMS(Cart)= 0.05411248 RMS(Int)= 0.01071960 Iteration 2 RMS(Cart)= 0.01376544 RMS(Int)= 0.00392742 Iteration 3 RMS(Cart)= 0.00019273 RMS(Int)= 0.00392287 Iteration 4 RMS(Cart)= 0.00000422 RMS(Int)= 0.00392287 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00392287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69272 0.00887 0.00000 -0.09045 -0.09045 2.60227 R2 2.03457 -0.00001 0.00000 0.00024 0.00024 2.03481 R3 2.04059 0.00000 0.00000 -0.00541 -0.00541 2.03518 R4 2.72821 0.01680 0.00000 -0.08323 -0.08323 2.64498 R5 2.03534 0.00000 0.00000 -0.00276 -0.00276 2.03258 R6 2.03694 0.00000 0.00000 -0.00357 -0.00357 2.03336 R7 3.51058 -0.09256 0.00000 0.12264 0.12264 3.63322 R8 2.06206 -0.00002 0.00000 -0.00134 -0.00134 2.06072 R9 2.06232 0.00000 0.00000 -0.00146 -0.00146 2.06086 R10 2.73538 -0.03340 0.00000 -0.07350 -0.07350 2.66188 R11 2.06247 0.00000 0.00000 -0.00624 -0.00624 2.05623 R12 2.05595 0.00000 0.00000 0.00171 0.00171 2.05766 R13 2.57405 -0.02220 0.00000 0.05027 0.05027 2.62433 R14 2.05497 -0.00001 0.00000 0.00554 0.00554 2.06051 R15 2.06086 0.00000 0.00000 0.00985 0.00985 2.07071 A1 2.09447 0.00000 0.00000 0.02912 0.02416 2.11863 A2 2.09528 0.00000 0.00000 0.05312 0.04817 2.14345 A3 1.99811 0.00000 0.00000 -0.00926 -0.01442 1.98369 A4 2.08416 0.00000 0.00000 0.03998 0.03638 2.12053 A5 2.07862 0.00000 0.00000 0.04404 0.04044 2.11906 A6 2.00719 0.00000 0.00000 -0.01777 -0.02161 1.98559 A7 1.94530 -0.09895 0.00000 0.00641 0.00684 1.95214 A8 2.02120 0.02072 0.00000 0.03181 0.03091 2.05211 A9 2.01868 0.01835 0.00000 0.03148 0.03071 2.04939 A10 1.73854 0.03333 0.00000 -0.06052 -0.06046 1.67808 A11 1.75548 0.03347 0.00000 -0.04646 -0.04642 1.70906 A12 1.94459 -0.01018 0.00000 0.01110 0.00788 1.95247 A13 1.84095 -0.11666 0.00000 -0.01273 -0.01252 1.82843 A14 1.75504 0.00296 0.00000 -0.03598 -0.03569 1.71935 A15 1.81160 0.07505 0.00000 -0.04009 -0.04018 1.77142 A16 2.03349 0.01945 0.00000 0.03595 0.03508 2.06857 A17 2.03525 0.02609 0.00000 0.00854 0.00729 2.04254 A18 1.94450 -0.01308 0.00000 0.02111 0.01928 1.96378 A19 2.10706 -0.10264 0.00000 0.00085 -0.00862 2.09843 A20 2.05785 0.05466 0.00000 0.09253 0.07816 2.13601 A21 2.11238 0.04565 0.00000 -0.12075 -0.12748 1.98489 A22 2.11449 -0.05711 0.00000 0.04712 0.04697 2.16146 A23 2.06133 0.02597 0.00000 0.00389 0.00376 2.06509 A24 2.10296 0.02873 0.00000 -0.04828 -0.04845 2.05451 D1 -2.85331 0.01282 0.00000 -0.01683 -0.01648 -2.86978 D2 0.18795 -0.01280 0.00000 0.01124 0.01211 0.20007 D3 0.76840 0.01281 0.00000 -0.18668 -0.18756 0.58084 D4 -2.47353 -0.01281 0.00000 -0.15861 -0.15897 -2.63249 D5 -1.75337 -0.00064 0.00000 0.08020 0.08065 -1.67273 D6 0.21732 -0.01336 0.00000 0.02739 0.02720 0.24453 D7 2.53903 0.01400 0.00000 0.11502 0.11589 2.65493 D8 1.90575 -0.00064 0.00000 -0.05483 -0.05514 1.85061 D9 -2.40674 -0.01336 0.00000 -0.10765 -0.10859 -2.51532 D10 -0.08503 0.01400 0.00000 -0.02001 -0.01990 -0.10492 D11 -0.96129 0.01403 0.00000 -0.00472 -0.00458 -0.96587 D12 1.15956 -0.00844 0.00000 0.01436 0.01426 1.17381 D13 -3.11039 0.00272 0.00000 0.01126 0.01140 -3.09899 D14 -3.10368 0.01559 0.00000 -0.00986 -0.00919 -3.11287 D15 -0.98283 -0.00688 0.00000 0.00922 0.00964 -0.97318 D16 1.03041 0.00428 0.00000 0.00612 0.00679 1.03720 D17 1.18802 0.00795 0.00000 0.00793 0.00737 1.19539 D18 -2.97431 -0.01452 0.00000 0.02701 0.02620 -2.94811 D19 -0.96107 -0.00336 0.00000 0.02390 0.02334 -0.93772 D20 1.06229 -0.07113 0.00000 -0.03670 -0.04190 1.02039 D21 -1.96397 -0.05174 0.00000 0.23778 0.24275 -1.72123 D22 -0.86668 -0.00988 0.00000 -0.00215 -0.00669 -0.87337 D23 2.39024 0.00951 0.00000 0.27234 0.27796 2.66820 D24 3.06160 -0.04323 0.00000 -0.09045 -0.09595 2.96564 D25 0.03533 -0.02385 0.00000 0.18403 0.18870 0.22403 D26 0.04422 -0.02797 0.00000 0.11076 0.10040 0.14462 D27 -2.99466 -0.00143 0.00000 0.07888 0.06903 -2.92563 D28 3.06686 -0.04780 0.00000 -0.15790 -0.14805 2.91881 D29 0.02798 -0.02125 0.00000 -0.18978 -0.17942 -0.15144 Item Value Threshold Converged? Maximum Force 0.116665 0.000450 NO RMS Force 0.034393 0.000300 NO Maximum Displacement 0.226876 0.001800 NO RMS Displacement 0.058434 0.001200 NO Predicted change in Energy= 1.340587D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.054706 1.170530 0.484793 2 6 0 -1.104518 1.185188 -0.270483 3 6 0 -1.588088 -0.128171 -0.253219 4 6 0 -0.330730 -1.343162 0.546348 5 6 0 0.857102 -1.166302 -0.189824 6 6 0 1.455803 0.084719 -0.261154 7 1 0 1.366856 2.169897 0.233261 8 1 0 -1.364970 1.890088 0.499055 9 1 0 -2.413842 -0.353260 0.422519 10 1 0 -0.370348 -0.967477 1.566775 11 1 0 1.150461 -1.839667 -0.995702 12 1 0 2.250530 0.227861 -1.001856 13 1 0 -0.846469 -2.295333 0.432248 14 1 0 -1.698224 -0.635466 -1.212300 15 1 0 -0.760932 1.644385 -1.180912 16 1 0 0.660197 1.079313 1.482743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.287555 0.000000 3 C 3.035728 1.399661 0.000000 4 C 2.870866 2.767403 1.922618 0.000000 5 C 2.440274 3.063326 2.657196 1.408607 0.000000 6 C 1.377063 2.786820 3.051337 2.425409 1.388735 7 H 1.076774 2.707601 3.774848 3.914257 3.401334 8 H 2.524440 1.075596 2.165425 3.394966 3.841052 9 H 3.789015 2.135744 1.090484 2.309674 3.425650 10 H 2.787927 2.923780 2.345145 1.088109 2.152163 11 H 3.355939 3.841956 3.313631 2.195078 1.090377 12 H 2.128085 3.564790 3.927112 3.395284 2.131837 13 H 3.953407 3.560119 2.390910 1.088868 2.136314 14 H 3.704102 2.134078 1.090558 2.337460 2.803023 15 H 2.509114 1.076009 2.164893 3.477635 3.391202 16 H 1.076969 2.489826 3.086481 2.779776 2.806962 6 7 8 9 10 6 C 0.000000 7 H 2.144837 0.000000 8 H 3.434245 2.758952 0.000000 9 H 3.953908 4.549266 2.477619 0.000000 10 H 2.789851 3.826128 3.208578 2.421250 0.000000 11 H 2.082320 4.199260 4.740545 4.114002 3.104814 12 H 1.095773 2.465339 4.252948 4.911508 3.859495 13 H 3.383181 4.987653 4.217944 2.495676 1.810261 14 H 3.372126 4.399367 3.068911 1.806761 3.097862 15 H 2.862241 2.608358 1.802089 3.048555 3.811058 16 H 2.159487 1.802761 2.392969 3.553316 2.293126 11 12 13 14 15 11 H 0.000000 12 H 2.341979 0.000000 13 H 2.496879 4.244357 0.000000 14 H 3.100326 4.047503 2.487003 0.000000 15 H 3.978234 3.332792 4.258049 2.465203 0.000000 16 H 3.860505 3.070401 3.842111 3.970627 3.071478 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.139905 -1.094620 0.468464 2 6 0 1.028572 -1.266906 -0.239300 3 6 0 1.598711 0.011358 -0.233281 4 6 0 0.409496 1.321725 0.518495 5 6 0 -0.772106 1.211304 -0.240319 6 6 0 -1.451795 0.001940 -0.303923 7 1 0 -1.513153 -2.075294 0.226793 8 1 0 1.225234 -1.973656 0.547297 9 1 0 2.423607 0.192964 0.456444 10 1 0 0.402787 0.962650 1.545627 11 1 0 -1.002959 1.888138 -1.063437 12 1 0 -2.238904 -0.101155 -1.059270 13 1 0 0.990198 2.235153 0.399883 14 1 0 1.762371 0.492839 -1.198012 15 1 0 0.673782 -1.718456 -1.149257 16 1 0 -0.760810 -1.011993 1.473115 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4592258 3.7664785 2.4195113 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.6184635202 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\Exercise 1\TS_TSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999403 0.004206 0.007085 0.033545 Ang= 3.96 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) = 0.117249829432 A.U. after 15 cycles NFock= 14 Conv=0.60D-08 -V/T= 1.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.026353405 0.007310005 -0.002960834 2 6 0.020717311 0.003487742 0.007834201 3 6 0.008073589 -0.013198543 0.006825758 4 6 -0.008295353 0.004527838 -0.007804156 5 6 -0.007623495 0.008981472 -0.013142851 6 6 0.015881457 -0.002177820 0.000293288 7 1 0.001785856 0.001058836 0.000518311 8 1 0.000267426 0.000043926 0.002061258 9 1 0.001667986 -0.001574886 0.001578967 10 1 -0.002105944 0.002367362 -0.000619072 11 1 -0.002034008 -0.008777671 0.005836431 12 1 -0.001853425 0.000740952 -0.001965522 13 1 -0.001203006 0.000131078 0.001418984 14 1 0.001466626 -0.001357873 0.000541923 15 1 0.002387589 -0.000747066 -0.001131167 16 1 -0.002779205 -0.000815352 0.000714479 ------------------------------------------------------------------- Cartesian Forces: Max 0.026353405 RMS 0.007127694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048399952 RMS 0.014706806 Search for a saddle point. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.42253 -0.00575 0.00553 0.00780 0.01118 Eigenvalues --- 0.01679 0.01936 0.02580 0.02830 0.03452 Eigenvalues --- 0.03749 0.03838 0.05391 0.06892 0.07008 Eigenvalues --- 0.07875 0.08939 0.09281 0.10945 0.11106 Eigenvalues --- 0.11315 0.11703 0.12482 0.13960 0.14817 Eigenvalues --- 0.19763 0.25179 0.25698 0.25744 0.26419 Eigenvalues --- 0.26547 0.26707 0.27412 0.27611 0.27814 Eigenvalues --- 0.28608 0.31696 0.45102 0.53943 0.62265 Eigenvalues --- 0.68514 0.87769 Eigenvectors required to have negative eigenvalues: R7 D20 R4 A13 A15 1 -0.33741 -0.28166 0.27752 -0.27374 0.24879 A19 R1 D21 D3 D28 1 -0.24776 0.24657 -0.23494 0.22011 -0.16795 RFO step: Lambda0=2.048511500D-02 Lambda=-1.86999246D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.491 Iteration 1 RMS(Cart)= 0.05301797 RMS(Int)= 0.00392268 Iteration 2 RMS(Cart)= 0.00638779 RMS(Int)= 0.00155658 Iteration 3 RMS(Cart)= 0.00001319 RMS(Int)= 0.00155657 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00155657 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60227 0.01299 0.00000 -0.00909 -0.00909 2.59318 R2 2.03481 0.00138 0.00000 0.00458 0.00458 2.03938 R3 2.03518 0.00175 0.00000 0.00679 0.00679 2.04196 R4 2.64498 0.01058 0.00000 -0.03215 -0.03215 2.61283 R5 2.03258 0.00144 0.00000 0.00631 0.00631 2.03889 R6 2.03336 0.00140 0.00000 0.00624 0.00624 2.03961 R7 3.63322 -0.03841 0.00000 0.22593 0.22593 3.85915 R8 2.06072 0.00004 0.00000 -0.00943 -0.00943 2.05128 R9 2.06086 0.00001 0.00000 -0.00940 -0.00940 2.05146 R10 2.66188 -0.01299 0.00000 -0.03499 -0.03499 2.62689 R11 2.05623 0.00031 0.00000 -0.01329 -0.01329 2.04293 R12 2.05766 0.00031 0.00000 -0.01044 -0.01044 2.04722 R13 2.62433 -0.00006 0.00000 0.02433 0.02433 2.64866 R14 2.06051 0.00056 0.00000 0.00784 0.00784 2.06836 R15 2.07071 0.00008 0.00000 -0.00241 -0.00241 2.06830 A1 2.11863 0.00015 0.00000 0.00357 0.00357 2.12220 A2 2.14345 -0.00051 0.00000 0.00000 0.00000 2.14345 A3 1.98369 0.00046 0.00000 -0.00213 -0.00213 1.98155 A4 2.12053 -0.00041 0.00000 0.00223 0.00216 2.12270 A5 2.11906 -0.00029 0.00000 0.00263 0.00257 2.12163 A6 1.98559 0.00120 0.00000 0.00171 0.00165 1.98723 A7 1.95214 -0.04252 0.00000 0.01009 0.01064 1.96278 A8 2.05211 0.00811 0.00000 0.03164 0.03012 2.08224 A9 2.04939 0.00776 0.00000 0.02900 0.02758 2.07697 A10 1.67808 0.01336 0.00000 -0.07334 -0.07309 1.60499 A11 1.70906 0.01373 0.00000 -0.06343 -0.06316 1.64589 A12 1.95247 -0.00343 0.00000 0.02354 0.01860 1.97107 A13 1.82843 -0.04840 0.00000 -0.08728 -0.08701 1.74141 A14 1.71935 -0.00066 0.00000 -0.07971 -0.07804 1.64131 A15 1.77142 0.03204 0.00000 -0.00093 -0.00114 1.77028 A16 2.06857 0.00769 0.00000 0.05256 0.04440 2.11296 A17 2.04254 0.01034 0.00000 0.00499 0.00096 2.04350 A18 1.96378 -0.00516 0.00000 0.05653 0.05320 2.01698 A19 2.09843 -0.04367 0.00000 0.03587 0.03582 2.13426 A20 2.13601 0.01712 0.00000 -0.02960 -0.02962 2.10639 A21 1.98489 0.02284 0.00000 -0.01518 -0.01525 1.96964 A22 2.16146 -0.02653 0.00000 -0.00725 -0.00745 2.15401 A23 2.06509 0.01239 0.00000 0.00830 0.00810 2.07319 A24 2.05451 0.01339 0.00000 -0.00325 -0.00344 2.05107 D1 -2.86978 0.00456 0.00000 -0.05841 -0.05836 -2.92814 D2 0.20007 -0.00750 0.00000 -0.09575 -0.09580 0.10426 D3 0.58084 0.00405 0.00000 -0.06391 -0.06385 0.51699 D4 -2.63249 -0.00800 0.00000 -0.10125 -0.10130 -2.73380 D5 -1.67273 0.00054 0.00000 0.01379 0.01385 -1.65888 D6 0.24453 -0.00708 0.00000 -0.05392 -0.05461 0.18991 D7 2.65493 0.00844 0.00000 0.07012 0.07077 2.72570 D8 1.85061 -0.00128 0.00000 -0.00738 -0.00733 1.84328 D9 -2.51532 -0.00890 0.00000 -0.07509 -0.07579 -2.59112 D10 -0.10492 0.00662 0.00000 0.04896 0.04959 -0.05533 D11 -0.96587 0.00578 0.00000 0.01700 0.01545 -0.95042 D12 1.17381 -0.00286 0.00000 0.01155 0.01352 1.18734 D13 -3.09899 -0.00013 0.00000 0.04733 0.04702 -3.05197 D14 -3.11287 0.00570 0.00000 0.01703 0.01639 -3.09647 D15 -0.97318 -0.00294 0.00000 0.01158 0.01447 -0.95872 D16 1.03720 -0.00020 0.00000 0.04736 0.04796 1.08516 D17 1.19539 0.00416 0.00000 0.01858 0.01601 1.21140 D18 -2.94811 -0.00448 0.00000 0.01313 0.01408 -2.93403 D19 -0.93772 -0.00175 0.00000 0.04891 0.04757 -0.89015 D20 1.02039 -0.03035 0.00000 -0.02832 -0.02952 0.99087 D21 -1.72123 -0.02394 0.00000 0.00145 0.00017 -1.72106 D22 -0.87337 -0.00107 0.00000 0.10307 0.10509 -0.76828 D23 2.66820 0.00534 0.00000 0.13284 0.13478 2.80298 D24 2.96564 -0.01773 0.00000 -0.08392 -0.08462 2.88102 D25 0.22403 -0.01132 0.00000 -0.05415 -0.05493 0.16910 D26 0.14462 -0.01409 0.00000 -0.01763 -0.01751 0.12710 D27 -2.92563 -0.00208 0.00000 0.01906 0.01905 -2.90659 D28 2.91881 -0.01961 0.00000 -0.04939 -0.04938 2.86943 D29 -0.15144 -0.00760 0.00000 -0.01270 -0.01282 -0.16426 Item Value Threshold Converged? Maximum Force 0.048400 0.000450 NO RMS Force 0.014707 0.000300 NO Maximum Displacement 0.149915 0.001800 NO RMS Displacement 0.054217 0.001200 NO Predicted change in Energy=-3.724443D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.013074 1.173881 0.476017 2 6 0 -1.068480 1.203848 -0.279648 3 6 0 -1.574272 -0.082910 -0.267513 4 6 0 -0.292604 -1.416840 0.597604 5 6 0 0.845970 -1.177618 -0.163172 6 6 0 1.423495 0.095295 -0.266471 7 1 0 1.336588 2.176721 0.242964 8 1 0 -1.313389 1.915257 0.493665 9 1 0 -2.366984 -0.335606 0.429657 10 1 0 -0.400857 -0.995576 1.587321 11 1 0 1.104598 -1.831094 -1.002262 12 1 0 2.171198 0.249216 -1.050799 13 1 0 -0.810932 -2.353032 0.428747 14 1 0 -1.642747 -0.630362 -1.202447 15 1 0 -0.694974 1.655490 -1.185975 16 1 0 0.587848 1.076473 1.464605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.214678 0.000000 3 C 2.970979 1.382648 0.000000 4 C 2.903690 2.870464 2.042173 0.000000 5 C 2.442547 3.057788 2.658353 1.390093 0.000000 6 C 1.372254 2.727453 3.003059 2.445030 1.401611 7 H 1.079196 2.646500 3.720164 3.961530 3.414271 8 H 2.441799 1.078933 2.154094 3.486499 3.828857 9 H 3.702093 2.135215 1.085493 2.345278 3.373945 10 H 2.817932 2.961209 2.377030 1.081074 2.156836 11 H 3.350158 3.802014 3.282126 2.164105 1.094528 12 H 2.127775 3.464320 3.840884 3.400485 2.140086 13 H 3.970938 3.635870 2.494177 1.083343 2.115961 14 H 3.622971 2.132056 1.085585 2.383615 2.751962 15 H 2.431377 1.079313 2.153780 3.575230 3.383361 16 H 1.080560 2.408748 3.003192 2.782714 2.792349 6 7 8 9 10 6 C 0.000000 7 H 2.144624 0.000000 8 H 3.373514 2.674620 0.000000 9 H 3.877886 4.479184 2.486070 0.000000 10 H 2.820426 3.858689 3.240640 2.375164 0.000000 11 H 2.086639 4.203212 4.703149 4.042123 3.109730 12 H 1.094497 2.466916 4.159737 4.809248 3.889042 13 H 3.386783 5.016475 4.298251 2.547804 1.831158 14 H 3.287015 4.341125 3.076596 1.809741 3.075463 15 H 2.787042 2.537872 1.808620 3.061102 3.847834 16 H 2.158156 1.806533 2.293684 3.434548 2.299127 11 12 13 14 15 11 H 0.000000 12 H 2.338307 0.000000 13 H 2.447338 4.225382 0.000000 14 H 3.004952 3.916993 2.514021 0.000000 15 H 3.927910 3.195438 4.323080 2.474604 0.000000 16 H 3.847910 3.085224 3.845919 3.873242 3.001077 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.026167 -1.156139 0.488034 2 6 0 1.070194 -1.225630 -0.222767 3 6 0 1.581220 0.058705 -0.255207 4 6 0 0.288008 1.432865 0.525665 5 6 0 -0.835865 1.165268 -0.247418 6 6 0 -1.416692 -0.108887 -0.308103 7 1 0 -1.349222 -2.166903 0.291423 8 1 0 1.296212 -1.904151 0.585083 9 1 0 2.360661 0.338243 0.446665 10 1 0 0.374253 1.053954 1.534481 11 1 0 -1.074511 1.783142 -1.118779 12 1 0 -2.148931 -0.293625 -1.100329 13 1 0 0.813731 2.359171 0.327664 14 1 0 1.671098 0.565418 -1.211061 15 1 0 0.713263 -1.714333 -1.116459 16 1 0 -0.620741 -1.018004 1.480082 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3063947 3.8933304 2.4371399 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7799107737 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\Exercise 1\TS_TSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999454 0.010855 -0.001738 -0.031170 Ang= 3.79 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) = 0.117019189316 A.U. after 15 cycles NFock= 14 Conv=0.49D-08 -V/T= 1.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008995887 0.000596779 -0.000604983 2 6 0.004954661 0.000190983 0.002954678 3 6 -0.006612710 0.001848160 -0.000951097 4 6 0.010135445 0.000677436 -0.007237311 5 6 -0.012252579 0.002284623 -0.012103996 6 6 0.014144477 0.006148229 0.005410432 7 1 0.001295768 0.000406810 0.000458996 8 1 -0.000197317 0.000023760 0.001069371 9 1 0.002226620 -0.002225160 0.002381106 10 1 -0.002486071 0.001570193 0.000148068 11 1 0.000234579 -0.007789612 0.005695553 12 1 -0.001448681 0.000100302 -0.001211112 13 1 -0.003248573 -0.000453985 0.003743548 14 1 0.001905420 -0.002040760 0.000502281 15 1 0.001724463 -0.000691147 -0.000531911 16 1 -0.001379616 -0.000646612 0.000276375 ------------------------------------------------------------------- Cartesian Forces: Max 0.014144477 RMS 0.004678752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012243728 RMS 0.003961761 Search for a saddle point. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.46689 0.00214 0.00569 0.00766 0.01022 Eigenvalues --- 0.01853 0.01959 0.02822 0.02852 0.03485 Eigenvalues --- 0.03760 0.03963 0.05667 0.06841 0.07299 Eigenvalues --- 0.08037 0.08881 0.09274 0.10963 0.11067 Eigenvalues --- 0.11306 0.11714 0.12477 0.14507 0.15245 Eigenvalues --- 0.20190 0.25409 0.25707 0.25750 0.26417 Eigenvalues --- 0.26547 0.26703 0.27423 0.27612 0.27814 Eigenvalues --- 0.28615 0.31831 0.45124 0.53936 0.62189 Eigenvalues --- 0.69310 0.87664 Eigenvectors required to have negative eigenvalues: R7 R4 D20 A19 A13 1 -0.40916 0.27264 -0.26446 -0.25479 -0.24663 A15 R1 D21 D3 A7 1 0.24637 0.23470 -0.22182 0.22074 -0.16872 RFO step: Lambda0=6.373210179D-04 Lambda=-1.00332896D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.821 Iteration 1 RMS(Cart)= 0.07165613 RMS(Int)= 0.00469928 Iteration 2 RMS(Cart)= 0.00793089 RMS(Int)= 0.00200784 Iteration 3 RMS(Cart)= 0.00002461 RMS(Int)= 0.00200778 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00200778 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59318 0.00307 0.00000 0.02552 0.02552 2.61870 R2 2.03938 0.00067 0.00000 0.00374 0.00374 2.04313 R3 2.04196 0.00085 0.00000 0.01067 0.01067 2.05263 R4 2.61283 0.00190 0.00000 -0.00201 -0.00201 2.61081 R5 2.03889 0.00083 0.00000 0.00799 0.00799 2.04688 R6 2.03961 0.00075 0.00000 0.00718 0.00718 2.04679 R7 3.85915 -0.00670 0.00000 0.17199 0.17199 4.03114 R8 2.05128 0.00042 0.00000 -0.00889 -0.00889 2.04240 R9 2.05146 0.00048 0.00000 -0.01178 -0.01178 2.03968 R10 2.62689 -0.00555 0.00000 -0.02535 -0.02535 2.60154 R11 2.04293 0.00100 0.00000 0.00801 0.00801 2.05094 R12 2.04722 0.00136 0.00000 -0.00795 -0.00795 2.03927 R13 2.64866 0.00717 0.00000 0.01008 0.01008 2.65874 R14 2.06836 0.00034 0.00000 -0.00151 -0.00151 2.06685 R15 2.06830 -0.00011 0.00000 -0.01128 -0.01128 2.05702 A1 2.12220 0.00004 0.00000 -0.00516 -0.00680 2.11540 A2 2.14345 -0.00055 0.00000 -0.02207 -0.02371 2.11974 A3 1.98155 0.00046 0.00000 0.00089 -0.00088 1.98068 A4 2.12270 -0.00039 0.00000 -0.01279 -0.01317 2.10953 A5 2.12163 -0.00017 0.00000 -0.00981 -0.01019 2.11144 A6 1.98723 0.00084 0.00000 0.00805 0.00764 1.99487 A7 1.96278 -0.01090 0.00000 -0.04846 -0.04796 1.91482 A8 2.08224 0.00229 0.00000 0.01512 0.00928 2.09151 A9 2.07697 0.00263 0.00000 0.03700 0.03224 2.10921 A10 1.60499 0.00172 0.00000 -0.06689 -0.06704 1.53795 A11 1.64589 0.00214 0.00000 -0.05410 -0.05310 1.59279 A12 1.97107 -0.00058 0.00000 0.04757 0.04203 2.01310 A13 1.74141 -0.00341 0.00000 0.00390 0.00317 1.74458 A14 1.64131 -0.00396 0.00000 -0.12718 -0.12768 1.51362 A15 1.77028 0.00421 0.00000 0.01663 0.01540 1.78568 A16 2.11296 0.00015 0.00000 0.00232 -0.00103 2.11193 A17 2.04350 0.00326 0.00000 0.07491 0.07343 2.11693 A18 2.01698 -0.00185 0.00000 -0.02671 -0.02885 1.98813 A19 2.13426 -0.01224 0.00000 -0.00082 -0.00451 2.12975 A20 2.10639 0.00134 0.00000 -0.04913 -0.05389 2.05250 A21 1.96964 0.01143 0.00000 0.10764 0.10496 2.07461 A22 2.15401 -0.01100 0.00000 -0.06019 -0.06133 2.09268 A23 2.07319 0.00541 0.00000 0.02222 0.02108 2.09427 A24 2.05107 0.00521 0.00000 0.03005 0.02888 2.07995 D1 -2.92814 0.00073 0.00000 -0.06485 -0.06471 -2.99284 D2 0.10426 -0.00301 0.00000 -0.15043 -0.15002 -0.04575 D3 0.51699 0.00090 0.00000 0.04344 0.04302 0.56001 D4 -2.73380 -0.00285 0.00000 -0.04214 -0.04229 -2.77608 D5 -1.65888 0.00035 0.00000 -0.06242 -0.06272 -1.72159 D6 0.18991 -0.00372 0.00000 -0.17377 -0.17469 0.01523 D7 2.72570 0.00384 0.00000 0.02015 0.02150 2.74720 D8 1.84328 -0.00072 0.00000 -0.01489 -0.01528 1.82799 D9 -2.59112 -0.00479 0.00000 -0.12625 -0.12725 -2.71837 D10 -0.05533 0.00277 0.00000 0.06767 0.06894 0.01360 D11 -0.95042 0.00163 0.00000 0.02553 0.02500 -0.92542 D12 1.18734 0.00013 0.00000 -0.00301 -0.00236 1.18498 D13 -3.05197 -0.00205 0.00000 -0.06113 -0.06059 -3.11256 D14 -3.09647 0.00153 0.00000 0.05793 0.05694 -3.03953 D15 -0.95872 0.00003 0.00000 0.02939 0.02958 -0.92914 D16 1.08516 -0.00215 0.00000 -0.02874 -0.02865 1.05651 D17 1.21140 0.00180 0.00000 0.02032 0.01958 1.23098 D18 -2.93403 0.00030 0.00000 -0.00823 -0.00778 -2.94181 D19 -0.89015 -0.00189 0.00000 -0.06635 -0.06601 -0.95616 D20 0.99087 -0.00403 0.00000 0.03425 0.03131 1.02218 D21 -1.72106 -0.00825 0.00000 -0.15280 -0.15088 -1.87194 D22 -0.76828 0.00290 0.00000 0.18405 0.18184 -0.58644 D23 2.80298 -0.00132 0.00000 -0.00300 -0.00035 2.80262 D24 2.88102 0.00003 0.00000 0.08240 0.08027 2.96130 D25 0.16910 -0.00419 0.00000 -0.10465 -0.10192 0.06718 D26 0.12710 -0.00578 0.00000 -0.10427 -0.10830 0.01880 D27 -2.90659 -0.00211 0.00000 -0.01934 -0.02330 -2.92988 D28 2.86943 -0.00359 0.00000 0.03652 0.04048 2.90991 D29 -0.16426 0.00008 0.00000 0.12145 0.12548 -0.03878 Item Value Threshold Converged? Maximum Force 0.012244 0.000450 NO RMS Force 0.003962 0.000300 NO Maximum Displacement 0.212503 0.001800 NO RMS Displacement 0.074215 0.001200 NO Predicted change in Energy=-5.964843D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.936457 1.138964 0.462839 2 6 0 -1.047448 1.227091 -0.287798 3 6 0 -1.613435 -0.033182 -0.275797 4 6 0 -0.240209 -1.430588 0.567998 5 6 0 0.864686 -1.180540 -0.214258 6 6 0 1.454963 0.094577 -0.285981 7 1 0 1.282779 2.153711 0.323938 8 1 0 -1.282556 1.949235 0.484520 9 1 0 -2.311215 -0.301830 0.504612 10 1 0 -0.387357 -0.911794 1.509858 11 1 0 1.136459 -1.931016 -0.962037 12 1 0 2.194247 0.294277 -1.059593 13 1 0 -0.782195 -2.360611 0.491577 14 1 0 -1.686557 -0.615703 -1.181516 15 1 0 -0.676479 1.662858 -1.207377 16 1 0 0.475397 0.967696 1.431309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.122993 0.000000 3 C 2.901975 1.381583 0.000000 4 C 2.828108 2.906420 2.133187 0.000000 5 C 2.417377 3.075443 2.731538 1.376678 0.000000 6 C 1.385758 2.746753 3.071074 2.434957 1.406945 7 H 1.081177 2.581240 3.678347 3.902083 3.403187 8 H 2.362420 1.083163 2.148846 3.537889 3.859330 9 H 3.553168 2.136029 1.080790 2.359486 3.372721 10 H 2.656001 2.870909 2.337476 1.085311 2.147653 11 H 3.390435 3.898422 3.410956 2.118172 1.093732 12 H 2.147867 3.460404 3.901283 3.398645 2.158103 13 H 3.898924 3.680949 2.587808 1.079135 2.145458 14 H 3.558506 2.145480 1.079353 2.411796 2.786300 15 H 2.380262 1.083115 2.149948 3.593285 3.383251 16 H 1.086206 2.311205 2.877358 2.647482 2.733926 6 7 8 9 10 6 C 0.000000 7 H 2.154456 0.000000 8 H 3.395209 2.578477 0.000000 9 H 3.868627 4.356503 2.475043 0.000000 10 H 2.762602 3.686880 3.168310 2.254729 0.000000 11 H 2.159056 4.284873 4.795885 4.085555 3.077515 12 H 1.088529 2.490467 4.148654 4.806378 3.836844 13 H 3.411366 4.967023 4.338799 2.564497 1.814349 14 H 3.342997 4.330474 3.085093 1.825305 3.003179 15 H 2.802056 2.534671 1.819851 3.076243 3.754437 16 H 2.161243 1.812393 2.224911 3.199323 2.069540 11 12 13 14 15 11 H 0.000000 12 H 2.465839 0.000000 13 H 2.445154 4.279458 0.000000 14 H 3.122121 3.987928 2.581048 0.000000 15 H 4.032724 3.183696 4.368744 2.492543 0.000000 16 H 3.816758 3.100408 3.679981 3.742733 2.961880 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.357604 -1.419302 0.499277 2 6 0 1.485324 -0.663702 -0.235424 3 6 0 1.449561 0.716984 -0.270070 4 6 0 -0.411901 1.408267 0.509400 5 6 0 -1.281703 0.678236 -0.268894 6 6 0 -1.260056 -0.728327 -0.293479 7 1 0 -0.227304 -2.487875 0.398690 8 1 0 1.992363 -1.186523 0.566331 9 1 0 1.944472 1.287252 0.503212 10 1 0 -0.075981 1.036081 1.471967 11 1 0 -1.834601 1.211496 -1.047474 12 1 0 -1.822369 -1.254264 -1.062953 13 1 0 -0.324339 2.478200 0.399367 14 1 0 1.283740 1.243232 -1.197739 15 1 0 1.360407 -1.247443 -1.139183 16 1 0 -0.038109 -1.033094 1.462920 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3987491 3.8288872 2.4361598 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9087478075 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\Exercise 1\TS_TSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974495 0.003696 -0.005348 -0.224317 Ang= 25.94 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) = 0.113401228147 A.U. after 15 cycles NFock= 14 Conv=0.90D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006404778 -0.006224888 -0.002081519 2 6 -0.002552632 -0.002590256 -0.001833977 3 6 0.000523619 0.007511118 0.000977508 4 6 0.003482420 0.001896525 0.004071044 5 6 -0.006004997 -0.007995660 -0.007165065 6 6 -0.003723899 0.011858297 0.005661596 7 1 -0.000437521 -0.000207675 -0.000655271 8 1 -0.000424426 0.000104006 -0.000492030 9 1 -0.001319629 -0.001857839 0.000014237 10 1 -0.001082282 -0.000558393 0.000797191 11 1 0.003763891 0.001129997 0.000646646 12 1 0.000517338 -0.000791823 0.000327940 13 1 -0.000816647 -0.000510925 -0.000186221 14 1 0.000378390 -0.001523581 -0.000385614 15 1 0.000386418 -0.000391629 0.000220482 16 1 0.000905180 0.000152726 0.000083054 ------------------------------------------------------------------- Cartesian Forces: Max 0.011858297 RMS 0.003411239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008738288 RMS 0.002194289 Search for a saddle point. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.46211 0.00354 0.00607 0.00844 0.01383 Eigenvalues --- 0.01872 0.02095 0.02818 0.03041 0.03492 Eigenvalues --- 0.03828 0.04156 0.05639 0.06745 0.07506 Eigenvalues --- 0.07995 0.08758 0.09290 0.10934 0.11152 Eigenvalues --- 0.11325 0.12029 0.12480 0.14410 0.15180 Eigenvalues --- 0.20903 0.25351 0.25703 0.25747 0.26431 Eigenvalues --- 0.26549 0.26731 0.27423 0.27609 0.27810 Eigenvalues --- 0.28649 0.31723 0.45176 0.53971 0.61968 Eigenvalues --- 0.68885 0.87492 Eigenvectors required to have negative eigenvalues: R7 R4 D20 A19 A15 1 -0.42679 0.27049 -0.26021 -0.25096 0.24791 A13 R1 D3 D21 A7 1 -0.24508 0.22888 0.21447 -0.20457 -0.16430 RFO step: Lambda0=3.039578565D-04 Lambda=-1.50192925D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02823559 RMS(Int)= 0.00073082 Iteration 2 RMS(Cart)= 0.00142615 RMS(Int)= 0.00021338 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00021338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61870 -0.00874 0.00000 -0.01949 -0.01949 2.59921 R2 2.04313 -0.00025 0.00000 0.00245 0.00245 2.04558 R3 2.05263 -0.00033 0.00000 0.00032 0.00032 2.05295 R4 2.61081 -0.00367 0.00000 -0.00564 -0.00564 2.60517 R5 2.04688 -0.00019 0.00000 0.00033 0.00033 2.04721 R6 2.04679 -0.00021 0.00000 0.00260 0.00260 2.04939 R7 4.03114 0.00335 0.00000 0.03297 0.03297 4.06410 R8 2.04240 0.00132 0.00000 0.00101 0.00101 2.04340 R9 2.03968 0.00112 0.00000 0.00697 0.00697 2.04665 R10 2.60154 0.00257 0.00000 0.00648 0.00648 2.60802 R11 2.05094 0.00057 0.00000 -0.00360 -0.00360 2.04734 R12 2.03927 0.00086 0.00000 0.00244 0.00244 2.04171 R13 2.65874 0.00571 0.00000 0.00702 0.00702 2.66576 R14 2.06685 -0.00028 0.00000 -0.00699 -0.00699 2.05986 R15 2.05702 -0.00003 0.00000 0.00436 0.00436 2.06138 A1 2.11540 -0.00037 0.00000 -0.00434 -0.00440 2.11100 A2 2.11974 0.00014 0.00000 0.00247 0.00240 2.12214 A3 1.98068 0.00016 0.00000 -0.00545 -0.00552 1.97516 A4 2.10953 0.00010 0.00000 0.00095 0.00075 2.11027 A5 2.11144 -0.00017 0.00000 -0.00908 -0.00928 2.10216 A6 1.99487 0.00005 0.00000 -0.00469 -0.00491 1.98995 A7 1.91482 0.00449 0.00000 0.01309 0.01287 1.92769 A8 2.09151 0.00092 0.00000 0.03012 0.02997 2.12148 A9 2.10921 -0.00042 0.00000 -0.00565 -0.00559 2.10362 A10 1.53795 -0.00132 0.00000 0.00203 0.00165 1.53960 A11 1.59279 -0.00303 0.00000 -0.03303 -0.03304 1.55975 A12 2.01310 -0.00070 0.00000 -0.01904 -0.01914 1.99396 A13 1.74458 0.00240 0.00000 -0.02061 -0.02066 1.72392 A14 1.51362 0.00142 0.00000 -0.00208 -0.00189 1.51173 A15 1.78568 -0.00348 0.00000 -0.00417 -0.00441 1.78128 A16 2.11193 0.00087 0.00000 0.01659 0.01645 2.12838 A17 2.11693 -0.00051 0.00000 -0.01122 -0.01151 2.10542 A18 1.98813 -0.00049 0.00000 0.00655 0.00645 1.99458 A19 2.12975 0.00045 0.00000 -0.01914 -0.01980 2.10995 A20 2.05250 0.00262 0.00000 0.02915 0.02854 2.08104 A21 2.07461 -0.00254 0.00000 0.00466 0.00394 2.07855 A22 2.09268 0.00451 0.00000 0.02789 0.02764 2.12032 A23 2.09427 -0.00108 0.00000 0.00715 0.00694 2.10121 A24 2.07995 -0.00302 0.00000 -0.02826 -0.02855 2.05140 D1 -2.99284 -0.00044 0.00000 -0.01010 -0.01031 -3.00315 D2 -0.04575 0.00167 0.00000 0.02678 0.02701 -0.01874 D3 0.56001 -0.00028 0.00000 0.01250 0.01227 0.57228 D4 -2.77608 0.00183 0.00000 0.04938 0.04959 -2.72649 D5 -1.72159 -0.00123 0.00000 -0.06296 -0.06306 -1.78466 D6 0.01523 0.00043 0.00000 -0.03821 -0.03804 -0.02281 D7 2.74720 -0.00031 0.00000 -0.02715 -0.02715 2.72006 D8 1.82799 -0.00117 0.00000 -0.02477 -0.02493 1.80307 D9 -2.71837 0.00049 0.00000 -0.00003 0.00010 -2.71827 D10 0.01360 -0.00025 0.00000 0.01103 0.01099 0.02459 D11 -0.92542 -0.00004 0.00000 0.01052 0.01056 -0.91486 D12 1.18498 0.00117 0.00000 0.02622 0.02627 1.21125 D13 -3.11256 0.00086 0.00000 0.03235 0.03233 -3.08023 D14 -3.03953 -0.00130 0.00000 -0.02506 -0.02502 -3.06455 D15 -0.92914 -0.00009 0.00000 -0.00936 -0.00930 -0.93844 D16 1.05651 -0.00040 0.00000 -0.00324 -0.00324 1.05327 D17 1.23098 -0.00067 0.00000 -0.00689 -0.00693 1.22405 D18 -2.94181 0.00055 0.00000 0.00881 0.00878 -2.93303 D19 -0.95616 0.00023 0.00000 0.01494 0.01484 -0.94132 D20 1.02218 0.00493 0.00000 -0.02044 -0.02042 1.00176 D21 -1.87194 0.00286 0.00000 -0.08916 -0.08951 -1.96146 D22 -0.58644 0.00162 0.00000 -0.00873 -0.00844 -0.59488 D23 2.80262 -0.00046 0.00000 -0.07745 -0.07754 2.72508 D24 2.96130 0.00211 0.00000 -0.04519 -0.04493 2.91636 D25 0.06718 0.00003 0.00000 -0.11391 -0.11403 -0.04686 D26 0.01880 0.00180 0.00000 0.00652 0.00654 0.02535 D27 -2.92988 -0.00050 0.00000 -0.03394 -0.03349 -2.96338 D28 2.90991 0.00461 0.00000 0.07935 0.07891 2.98882 D29 -0.03878 0.00231 0.00000 0.03890 0.03888 0.00010 Item Value Threshold Converged? Maximum Force 0.008738 0.000450 NO RMS Force 0.002194 0.000300 NO Maximum Displacement 0.089721 0.001800 NO RMS Displacement 0.028552 0.001200 NO Predicted change in Energy=-6.427878D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.914277 1.140198 0.459131 2 6 0 -1.029305 1.240730 -0.279966 3 6 0 -1.604115 -0.012110 -0.257286 4 6 0 -0.237322 -1.450966 0.571437 5 6 0 0.855039 -1.189887 -0.230609 6 6 0 1.414500 0.103543 -0.293843 7 1 0 1.263726 2.154140 0.312301 8 1 0 -1.290537 1.986358 0.461258 9 1 0 -2.313415 -0.295444 0.508139 10 1 0 -0.384927 -0.949142 1.520199 11 1 0 1.183937 -1.945072 -0.944534 12 1 0 2.161875 0.292560 -1.065611 13 1 0 -0.789590 -2.373593 0.466187 14 1 0 -1.663426 -0.606621 -1.160623 15 1 0 -0.650254 1.654701 -1.207903 16 1 0 0.487069 0.973747 1.444015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.081798 0.000000 3 C 2.860658 1.378596 0.000000 4 C 2.837768 2.932124 2.150631 0.000000 5 C 2.430750 3.075888 2.726777 1.380107 0.000000 6 C 1.375444 2.695472 3.021051 2.427700 1.410658 7 H 1.082475 2.538324 3.638898 3.913705 3.412373 8 H 2.361609 1.083336 2.146744 3.596749 3.894960 9 H 3.532912 2.151715 1.081323 2.376847 3.374149 10 H 2.679391 2.907121 2.350298 1.083404 2.158890 11 H 3.400277 3.935660 3.461487 2.135951 1.090031 12 H 2.144721 3.420511 3.863793 3.387618 2.145389 13 H 3.905117 3.698315 2.600666 1.080425 2.142777 14 H 3.509920 2.142516 1.083042 2.397233 2.747325 15 H 2.343389 1.084490 2.142844 3.603017 3.363434 16 H 1.086375 2.311445 2.870433 2.676821 2.760631 6 7 8 9 10 6 C 0.000000 7 H 2.143616 0.000000 8 H 3.381183 2.564098 0.000000 9 H 3.834021 4.339903 2.501019 0.000000 10 H 2.763482 3.715835 3.249407 2.273907 0.000000 11 H 2.161801 4.288303 4.853393 4.130739 3.086766 12 H 1.090835 2.484108 4.137564 4.780236 3.835940 13 H 3.401744 4.973947 4.388638 2.577306 1.817623 14 H 3.275557 4.284802 3.081086 1.817714 2.989764 15 H 2.739490 2.494750 1.818258 3.084472 3.780600 16 H 2.153494 1.810332 2.269598 3.213942 2.112743 11 12 13 14 15 11 H 0.000000 12 H 2.444999 0.000000 13 H 2.463448 4.262150 0.000000 14 H 3.153668 3.930711 2.555834 0.000000 15 H 4.048701 3.127898 4.364532 2.478373 0.000000 16 H 3.835401 3.093092 3.713582 3.729120 2.964772 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012441 -1.448284 0.506695 2 6 0 1.589934 -0.310876 -0.236069 3 6 0 1.232990 1.020336 -0.267606 4 6 0 -0.755981 1.283465 0.506974 5 6 0 -1.412069 0.357878 -0.278859 6 6 0 -1.016488 -0.996159 -0.286233 7 1 0 0.393396 -2.456226 0.403350 8 1 0 2.249534 -0.692071 0.534149 9 1 0 1.580803 1.717331 0.482384 10 1 0 -0.344117 1.024450 1.474984 11 1 0 -2.130487 0.704188 -1.021901 12 1 0 -1.453619 -1.645125 -1.046286 13 1 0 -0.916752 2.341889 0.361341 14 1 0 0.920280 1.484250 -1.194955 15 1 0 1.583432 -0.903220 -1.144477 16 1 0 0.212564 -1.013622 1.482004 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3962218 3.8723482 2.4520429 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0637357094 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\Exercise 1\TS_TSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992658 0.003364 -0.001478 -0.120896 Ang= 13.89 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) = 0.113175012163 A.U. after 15 cycles NFock= 14 Conv=0.29D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000712020 0.002499252 0.003556626 2 6 -0.000534260 0.001551793 -0.001163904 3 6 -0.002159992 -0.002089382 -0.000552850 4 6 0.002365959 0.002015709 -0.002189623 5 6 -0.004011448 -0.001697576 0.001763813 6 6 0.006228935 -0.004536742 -0.002205328 7 1 -0.000043106 0.000244825 -0.000177103 8 1 0.000126481 -0.000011806 0.000333784 9 1 -0.000201108 0.000364488 0.000258994 10 1 -0.000705298 0.000137868 0.000063504 11 1 0.000615302 0.001290729 -0.001027928 12 1 -0.000426931 0.000901131 -0.000171089 13 1 -0.000094641 -0.000598243 0.001290865 14 1 0.000000110 -0.000383172 0.000195329 15 1 -0.000610088 0.000336844 -0.000394196 16 1 0.000162105 -0.000025718 0.000419107 ------------------------------------------------------------------- Cartesian Forces: Max 0.006228935 RMS 0.001718410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007306148 RMS 0.001837455 Search for a saddle point. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.45369 0.00371 0.00805 0.00938 0.01401 Eigenvalues --- 0.01874 0.02316 0.02814 0.03206 0.03483 Eigenvalues --- 0.03801 0.04119 0.05613 0.06711 0.07350 Eigenvalues --- 0.08058 0.08724 0.09294 0.10941 0.11258 Eigenvalues --- 0.11331 0.11931 0.12581 0.14374 0.15524 Eigenvalues --- 0.20824 0.25340 0.25703 0.25746 0.26428 Eigenvalues --- 0.26548 0.26725 0.27419 0.27612 0.27810 Eigenvalues --- 0.28648 0.31771 0.45156 0.54187 0.62255 Eigenvalues --- 0.69212 0.87443 Eigenvectors required to have negative eigenvalues: R7 R4 D20 A15 A19 1 -0.44054 0.27433 -0.25330 0.24660 -0.24524 R1 A13 D3 D21 D28 1 0.23685 -0.23552 0.21534 -0.17992 -0.17349 RFO step: Lambda0=1.358480082D-04 Lambda=-8.57607971D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03009702 RMS(Int)= 0.00036681 Iteration 2 RMS(Cart)= 0.00096476 RMS(Int)= 0.00014803 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00014803 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59921 0.00434 0.00000 0.01010 0.01010 2.60931 R2 2.04558 0.00024 0.00000 -0.00147 -0.00147 2.04411 R3 2.05295 0.00032 0.00000 -0.00179 -0.00179 2.05116 R4 2.60517 0.00130 0.00000 0.00886 0.00886 2.61403 R5 2.04721 0.00019 0.00000 -0.00193 -0.00193 2.04528 R6 2.04939 0.00025 0.00000 -0.00181 -0.00181 2.04758 R7 4.06410 0.00250 0.00000 -0.08169 -0.08169 3.98241 R8 2.04340 0.00022 0.00000 0.00383 0.00383 2.04723 R9 2.04665 0.00005 0.00000 0.00191 0.00191 2.04856 R10 2.60802 -0.00007 0.00000 0.00391 0.00391 2.61193 R11 2.04734 0.00022 0.00000 0.00392 0.00392 2.05125 R12 2.04171 0.00043 0.00000 0.00598 0.00598 2.04768 R13 2.66576 0.00116 0.00000 -0.00391 -0.00391 2.66185 R14 2.05986 -0.00004 0.00000 -0.00085 -0.00085 2.05901 R15 2.06138 -0.00002 0.00000 -0.00240 -0.00240 2.05898 A1 2.11100 -0.00003 0.00000 0.00094 0.00088 2.11187 A2 2.12214 -0.00003 0.00000 0.00333 0.00327 2.12541 A3 1.97516 0.00002 0.00000 0.00333 0.00326 1.97842 A4 2.11027 -0.00008 0.00000 0.00188 0.00183 2.11211 A5 2.10216 -0.00010 0.00000 0.00230 0.00225 2.10441 A6 1.98995 0.00007 0.00000 0.00271 0.00265 1.99261 A7 1.92769 0.00416 0.00000 -0.01173 -0.01172 1.91596 A8 2.12148 -0.00027 0.00000 -0.01070 -0.01070 2.11078 A9 2.10362 -0.00030 0.00000 0.00100 0.00100 2.10462 A10 1.53960 -0.00165 0.00000 0.01959 0.01959 1.55919 A11 1.55975 -0.00158 0.00000 0.01733 0.01735 1.57709 A12 1.99396 0.00011 0.00000 0.00092 0.00060 1.99457 A13 1.72392 0.00731 0.00000 0.03508 0.03502 1.75893 A14 1.51173 -0.00028 0.00000 0.01875 0.01857 1.53030 A15 1.78128 -0.00525 0.00000 -0.01211 -0.01209 1.76919 A16 2.12838 -0.00031 0.00000 0.00343 0.00261 2.13099 A17 2.10542 -0.00028 0.00000 -0.00498 -0.00510 2.10032 A18 1.99458 -0.00022 0.00000 -0.01366 -0.01376 1.98082 A19 2.10995 0.00296 0.00000 -0.00276 -0.00282 2.10713 A20 2.08104 -0.00019 0.00000 0.01096 0.01090 2.09194 A21 2.07855 -0.00249 0.00000 -0.00498 -0.00506 2.07349 A22 2.12032 -0.00075 0.00000 -0.01750 -0.01768 2.10264 A23 2.10121 -0.00027 0.00000 -0.00542 -0.00558 2.09563 A24 2.05140 0.00110 0.00000 0.01830 0.01809 2.06949 D1 -3.00315 -0.00018 0.00000 0.02671 0.02660 -2.97655 D2 -0.01874 0.00050 0.00000 -0.00681 -0.00667 -0.02541 D3 0.57228 -0.00006 0.00000 0.00498 0.00484 0.57712 D4 -2.72649 0.00062 0.00000 -0.02854 -0.02843 -2.75492 D5 -1.78466 0.00017 0.00000 -0.00970 -0.00970 -1.79436 D6 -0.02281 0.00083 0.00000 0.00177 0.00178 -0.02103 D7 2.72006 -0.00051 0.00000 -0.02415 -0.02414 2.69591 D8 1.80307 0.00046 0.00000 -0.02838 -0.02839 1.77467 D9 -2.71827 0.00112 0.00000 -0.01691 -0.01691 -2.73519 D10 0.02459 -0.00022 0.00000 -0.04283 -0.04283 -0.01824 D11 -0.91486 0.00054 0.00000 0.00597 0.00574 -0.90912 D12 1.21125 0.00037 0.00000 0.01307 0.01331 1.22456 D13 -3.08023 -0.00007 0.00000 0.00261 0.00260 -3.07763 D14 -3.06455 0.00067 0.00000 0.01169 0.01157 -3.05298 D15 -0.93844 0.00051 0.00000 0.01879 0.01913 -0.91931 D16 1.05327 0.00006 0.00000 0.00833 0.00842 1.06169 D17 1.22405 0.00046 0.00000 0.01196 0.01163 1.23568 D18 -2.93303 0.00029 0.00000 0.01906 0.01920 -2.91383 D19 -0.94132 -0.00015 0.00000 0.00861 0.00849 -0.93284 D20 1.00176 0.00532 0.00000 0.03926 0.03933 1.04110 D21 -1.96146 0.00381 0.00000 0.01892 0.01892 -1.94254 D22 -0.59488 0.00112 0.00000 -0.00568 -0.00564 -0.60052 D23 2.72508 -0.00039 0.00000 -0.02602 -0.02606 2.69903 D24 2.91636 0.00379 0.00000 0.04660 0.04660 2.96296 D25 -0.04686 0.00228 0.00000 0.02626 0.02618 -0.02067 D26 0.02535 0.00085 0.00000 -0.01356 -0.01361 0.01173 D27 -2.96338 0.00030 0.00000 0.02099 0.02116 -2.94222 D28 2.98882 0.00259 0.00000 0.00836 0.00819 2.99701 D29 0.00010 0.00204 0.00000 0.04291 0.04297 0.04306 Item Value Threshold Converged? Maximum Force 0.007306 0.000450 NO RMS Force 0.001837 0.000300 NO Maximum Displacement 0.079485 0.001800 NO RMS Displacement 0.029632 0.001200 NO Predicted change in Energy=-3.703220D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.945791 1.133753 0.478163 2 6 0 -1.049298 1.225529 -0.292500 3 6 0 -1.621414 -0.033220 -0.251139 4 6 0 -0.248077 -1.414579 0.553184 5 6 0 0.855603 -1.175777 -0.243852 6 6 0 1.449415 0.100792 -0.287296 7 1 0 1.293330 2.148984 0.341808 8 1 0 -1.306632 1.979412 0.440196 9 1 0 -2.325982 -0.299480 0.527535 10 1 0 -0.383989 -0.924330 1.512059 11 1 0 1.184635 -1.932290 -0.955621 12 1 0 2.191282 0.304457 -1.058857 13 1 0 -0.799620 -2.342684 0.460543 14 1 0 -1.705488 -0.630769 -1.151716 15 1 0 -0.662097 1.624647 -1.222461 16 1 0 0.500073 0.958694 1.452247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.140731 0.000000 3 C 2.912775 1.383285 0.000000 4 C 2.815128 2.885707 2.107402 0.000000 5 C 2.421439 3.065499 2.727839 1.382173 0.000000 6 C 1.380787 2.740188 3.073965 2.425744 1.408591 7 H 1.081697 2.596734 3.689084 3.888392 3.404208 8 H 2.406241 1.082314 2.151214 3.557033 3.885666 9 H 3.572268 2.151286 1.083348 2.358345 3.389015 10 H 2.659504 2.884608 2.331130 1.085476 2.164033 11 H 3.393141 3.924539 3.460733 2.144104 1.089582 12 H 2.145090 3.455002 3.911917 3.391789 2.153918 13 H 3.890037 3.655346 2.552540 1.083587 2.144204 14 H 3.577614 2.148180 1.084053 2.375939 2.771361 15 H 2.391319 1.083535 2.147622 3.544181 3.332186 16 H 1.085426 2.348595 2.895882 2.645840 2.749385 6 7 8 9 10 6 C 0.000000 7 H 2.148307 0.000000 8 H 3.413833 2.607344 0.000000 9 H 3.883013 4.373659 2.498009 0.000000 10 H 2.765850 3.691632 3.229842 2.265185 0.000000 11 H 2.156431 4.283916 4.843153 4.146113 3.092897 12 H 1.089566 2.484041 4.157889 4.825667 3.840775 13 H 3.404115 4.956775 4.351780 2.551264 1.813881 14 H 3.351987 4.353223 3.083231 1.820618 2.988015 15 H 2.766795 2.558430 1.818162 3.087598 3.748630 16 H 2.159457 1.810834 2.308744 3.228728 2.081087 11 12 13 14 15 11 H 0.000000 12 H 2.455002 0.000000 13 H 2.472087 4.273340 0.000000 14 H 3.175724 4.008502 2.520045 0.000000 15 H 4.016643 3.148244 4.311743 2.486075 0.000000 16 H 3.824166 3.097396 3.683989 3.764507 2.991354 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.488272 -1.383914 0.508666 2 6 0 1.419444 -0.783498 -0.254780 3 6 0 1.507736 0.596960 -0.250511 4 6 0 -0.276108 1.423208 0.508672 5 6 0 -1.213312 0.786561 -0.282992 6 6 0 -1.315548 -0.618302 -0.288846 7 1 0 -0.451684 -2.459767 0.402507 8 1 0 1.917945 -1.376534 0.501004 9 1 0 2.062270 1.117222 0.521152 10 1 0 0.012560 1.039765 1.482274 11 1 0 -1.780049 1.357208 -1.018085 12 1 0 -1.927232 -1.093094 -1.055376 13 1 0 -0.088168 2.483642 0.389005 14 1 0 1.385987 1.160312 -1.168651 15 1 0 1.210653 -1.319569 -1.172975 16 1 0 -0.145919 -1.035274 1.477890 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4105218 3.8260952 2.4412328 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.8856409684 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\Exercise 1\TS_TSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.986482 -0.005361 -0.000015 0.163785 Ang= -18.86 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.113022513953 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001263107 -0.000867299 -0.000657076 2 6 -0.001615239 -0.002614031 -0.000930984 3 6 0.001647107 0.002784665 0.000007245 4 6 0.001466833 -0.001743468 -0.001398282 5 6 -0.002080997 -0.002982603 0.002453945 6 6 -0.001568894 0.004408210 0.000925411 7 1 -0.000575943 -0.000086816 -0.000296704 8 1 0.001387416 -0.000589137 0.000547165 9 1 -0.000251170 0.000441262 -0.000431086 10 1 0.000069639 0.000398225 -0.000596606 11 1 -0.000512587 0.000750690 -0.000970873 12 1 0.000404074 -0.000280405 0.000277035 13 1 0.000299258 0.000274213 0.000729434 14 1 0.000308804 0.000069039 0.000417284 15 1 0.000169732 -0.000101498 0.000456008 16 1 -0.000411139 0.000138954 -0.000531917 ------------------------------------------------------------------- Cartesian Forces: Max 0.004408210 RMS 0.001294533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005450584 RMS 0.001389614 Search for a saddle point. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.46078 0.00180 0.00710 0.00933 0.01443 Eigenvalues --- 0.01878 0.02315 0.03032 0.03191 0.03434 Eigenvalues --- 0.03699 0.04100 0.05887 0.06768 0.07527 Eigenvalues --- 0.08058 0.08973 0.09299 0.10932 0.11262 Eigenvalues --- 0.11329 0.11828 0.12573 0.14385 0.15917 Eigenvalues --- 0.20984 0.25424 0.25710 0.25752 0.26429 Eigenvalues --- 0.26548 0.26727 0.27423 0.27614 0.27811 Eigenvalues --- 0.28650 0.31831 0.45310 0.54246 0.62400 Eigenvalues --- 0.71787 0.87521 Eigenvectors required to have negative eigenvalues: R7 R4 A19 D20 A15 1 -0.45999 0.27175 -0.24707 -0.24337 0.24321 R1 A13 D3 D21 A7 1 0.23375 -0.22885 0.21416 -0.18472 -0.17014 RFO step: Lambda0=2.607617831D-05 Lambda=-3.13000572D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01063521 RMS(Int)= 0.00009148 Iteration 2 RMS(Cart)= 0.00021194 RMS(Int)= 0.00003488 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60931 -0.00153 0.00000 -0.00597 -0.00597 2.60334 R2 2.04411 -0.00023 0.00000 0.00008 0.00008 2.04419 R3 2.05116 -0.00033 0.00000 -0.00023 -0.00023 2.05092 R4 2.61403 -0.00303 0.00000 -0.00560 -0.00560 2.60843 R5 2.04528 -0.00037 0.00000 -0.00018 -0.00018 2.04510 R6 2.04758 -0.00037 0.00000 -0.00041 -0.00041 2.04717 R7 3.98241 -0.00110 0.00000 0.00425 0.00425 3.98666 R8 2.04723 -0.00025 0.00000 0.00006 0.00006 2.04729 R9 2.04856 -0.00041 0.00000 -0.00086 -0.00086 2.04770 R10 2.61193 -0.00329 0.00000 -0.00591 -0.00591 2.60602 R11 2.05125 -0.00036 0.00000 0.00182 0.00182 2.05307 R12 2.04768 -0.00045 0.00000 -0.00309 -0.00309 2.04459 R13 2.66185 0.00264 0.00000 0.00551 0.00551 2.66736 R14 2.05901 -0.00004 0.00000 0.00038 0.00038 2.05939 R15 2.05898 0.00003 0.00000 0.00103 0.00103 2.06001 A1 2.11187 0.00017 0.00000 0.00113 0.00111 2.11298 A2 2.12541 0.00026 0.00000 0.00180 0.00178 2.12720 A3 1.97842 -0.00007 0.00000 0.00082 0.00080 1.97922 A4 2.11211 0.00036 0.00000 0.00133 0.00130 2.11341 A5 2.10441 0.00021 0.00000 0.00191 0.00188 2.10629 A6 1.99261 -0.00016 0.00000 0.00208 0.00204 1.99465 A7 1.91596 -0.00384 0.00000 0.00372 0.00372 1.91968 A8 2.11078 0.00035 0.00000 -0.00256 -0.00257 2.10821 A9 2.10462 0.00013 0.00000 0.00218 0.00217 2.10679 A10 1.55919 0.00165 0.00000 0.00177 0.00178 1.56097 A11 1.57709 0.00147 0.00000 0.00195 0.00194 1.57903 A12 1.99457 -0.00008 0.00000 -0.00287 -0.00288 1.99168 A13 1.75893 -0.00545 0.00000 -0.00514 -0.00522 1.75372 A14 1.53030 0.00073 0.00000 -0.00722 -0.00728 1.52302 A15 1.76919 0.00338 0.00000 0.01608 0.01601 1.78520 A16 2.13099 -0.00055 0.00000 -0.00895 -0.00899 2.12200 A17 2.10032 0.00148 0.00000 0.01472 0.01469 2.11501 A18 1.98082 -0.00029 0.00000 -0.00808 -0.00802 1.97280 A19 2.10713 -0.00267 0.00000 -0.00068 -0.00078 2.10635 A20 2.09194 0.00186 0.00000 0.00519 0.00508 2.09702 A21 2.07349 0.00065 0.00000 -0.00804 -0.00813 2.06536 A22 2.10264 0.00019 0.00000 0.00827 0.00826 2.11090 A23 2.09563 -0.00006 0.00000 0.00008 0.00007 2.09570 A24 2.06949 -0.00021 0.00000 -0.00699 -0.00701 2.06249 D1 -2.97655 0.00076 0.00000 0.00429 0.00428 -2.97227 D2 -0.02541 0.00031 0.00000 0.01180 0.01181 -0.01360 D3 0.57712 -0.00029 0.00000 -0.00684 -0.00685 0.57027 D4 -2.75492 -0.00074 0.00000 0.00067 0.00068 -2.75424 D5 -1.79436 0.00081 0.00000 0.01323 0.01324 -1.78111 D6 -0.02103 0.00043 0.00000 0.01677 0.01677 -0.00426 D7 2.69591 0.00152 0.00000 0.00711 0.00712 2.70303 D8 1.77467 -0.00030 0.00000 -0.00188 -0.00187 1.77280 D9 -2.73519 -0.00067 0.00000 0.00166 0.00166 -2.73353 D10 -0.01824 0.00041 0.00000 -0.00799 -0.00800 -0.02624 D11 -0.90912 0.00085 0.00000 0.00238 0.00238 -0.90674 D12 1.22456 0.00004 0.00000 -0.00856 -0.00853 1.21602 D13 -3.07763 0.00004 0.00000 -0.01756 -0.01758 -3.09522 D14 -3.05298 0.00062 0.00000 0.00361 0.00360 -3.04938 D15 -0.91931 -0.00019 0.00000 -0.00734 -0.00731 -0.92662 D16 1.06169 -0.00020 0.00000 -0.01634 -0.01636 1.04533 D17 1.23568 0.00071 0.00000 0.00650 0.00649 1.24217 D18 -2.91383 -0.00010 0.00000 -0.00445 -0.00442 -2.91825 D19 -0.93284 -0.00011 0.00000 -0.01345 -0.01347 -0.94631 D20 1.04110 -0.00253 0.00000 -0.01269 -0.01273 1.02837 D21 -1.94254 -0.00140 0.00000 0.01414 0.01417 -1.92837 D22 -0.60052 0.00022 0.00000 0.00141 0.00135 -0.59917 D23 2.69903 0.00136 0.00000 0.02824 0.02825 2.72728 D24 2.96296 -0.00153 0.00000 0.00969 0.00968 2.97265 D25 -0.02067 -0.00039 0.00000 0.03652 0.03659 0.01591 D26 0.01173 -0.00065 0.00000 0.00849 0.00842 0.02015 D27 -2.94222 -0.00021 0.00000 0.00036 0.00031 -2.94191 D28 2.99701 -0.00165 0.00000 -0.01689 -0.01684 2.98017 D29 0.04306 -0.00122 0.00000 -0.02502 -0.02495 0.01811 Item Value Threshold Converged? Maximum Force 0.005451 0.000450 NO RMS Force 0.001390 0.000300 NO Maximum Displacement 0.033094 0.001800 NO RMS Displacement 0.010743 0.001200 NO Predicted change in Energy=-1.445302D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.939556 1.136667 0.476969 2 6 0 -1.041863 1.223458 -0.290952 3 6 0 -1.614232 -0.032062 -0.254148 4 6 0 -0.248889 -1.423744 0.551880 5 6 0 0.853906 -1.180498 -0.239603 6 6 0 1.439249 0.103132 -0.284590 7 1 0 1.281461 2.152689 0.332178 8 1 0 -1.290776 1.973002 0.448931 9 1 0 -2.323889 -0.295552 0.520884 10 1 0 -0.384653 -0.924866 1.507410 11 1 0 1.180521 -1.923712 -0.966638 12 1 0 2.182282 0.303172 -1.056748 13 1 0 -0.797293 -2.353487 0.478056 14 1 0 -1.702070 -0.626837 -1.155652 15 1 0 -0.649128 1.624990 -1.217294 16 1 0 0.493353 0.966789 1.451609 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.126795 0.000000 3 C 2.902118 1.380323 0.000000 4 C 2.823777 2.889092 2.109650 0.000000 5 C 2.426945 3.061957 2.722282 1.379047 0.000000 6 C 1.377629 2.722332 3.056624 2.425045 1.411508 7 H 1.081741 2.578681 3.674500 3.896295 3.408793 8 H 2.382147 1.082220 2.149238 3.554436 3.875345 9 H 3.564162 2.147105 1.083381 2.362076 3.385240 10 H 2.658055 2.877730 2.326381 1.086439 2.156718 11 H 3.392342 3.911550 3.449148 2.144546 1.089782 12 H 2.142748 3.439256 3.894877 3.388291 2.152577 13 H 3.898438 3.666841 2.567591 1.081951 2.148812 14 H 3.571216 2.146432 1.083597 2.379593 2.771046 15 H 2.373374 1.083318 2.145902 3.547527 3.329527 16 H 1.085302 2.336512 2.889502 2.659903 2.756998 6 7 8 9 10 6 C 0.000000 7 H 2.146155 0.000000 8 H 3.389323 2.581148 0.000000 9 H 3.868972 4.362115 2.493760 0.000000 10 H 2.755841 3.691673 3.215443 2.264930 0.000000 11 H 2.154118 4.279504 4.826544 4.140593 3.093280 12 H 1.090111 2.482198 4.137335 4.811754 3.830423 13 H 3.408625 4.964687 4.354639 2.562699 1.808535 14 H 3.340582 4.340606 3.082696 1.818565 2.986019 15 H 2.747237 2.531107 1.819101 3.084569 3.741086 16 H 2.157548 1.811243 2.280558 3.224377 2.086232 11 12 13 14 15 11 H 0.000000 12 H 2.443493 0.000000 13 H 2.486684 4.276836 0.000000 14 H 3.166534 3.995359 2.543411 0.000000 15 H 4.000466 3.128876 4.327175 2.486606 0.000000 16 H 3.830811 3.095921 3.692939 3.762623 2.976833 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.419289 -1.405361 0.508121 2 6 0 1.445393 -0.721687 -0.252674 3 6 0 1.473558 0.658348 -0.253803 4 6 0 -0.342382 1.417368 0.505718 5 6 0 -1.247507 0.735407 -0.280062 6 6 0 -1.276345 -0.675792 -0.286263 7 1 0 -0.329084 -2.477311 0.394331 8 1 0 1.960086 -1.290515 0.510692 9 1 0 2.009908 1.202745 0.514100 10 1 0 -0.033854 1.039790 1.476591 11 1 0 -1.831227 1.268011 -1.030548 12 1 0 -1.868495 -1.175091 -1.053337 13 1 0 -0.205721 2.485833 0.404107 14 1 0 1.331631 1.213992 -1.173204 15 1 0 1.256835 -1.271481 -1.166868 16 1 0 -0.090641 -1.045669 1.477911 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4001142 3.8573127 2.4491011 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0080874542 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\Exercise 1\TS_TSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999751 0.000546 -0.000258 -0.022328 Ang= 2.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112893687829 A.U. after 14 cycles NFock= 13 Conv=0.34D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000442498 0.000247031 0.000752539 2 6 -0.000449621 -0.000201350 -0.000998586 3 6 -0.001337185 0.000788307 -0.000214817 4 6 0.001288093 -0.000921881 0.001920964 5 6 -0.001060401 -0.000603046 -0.000560976 6 6 0.000878010 0.000419891 -0.000341705 7 1 -0.000022557 0.000028349 0.000018250 8 1 0.000412950 -0.000119615 0.000279395 9 1 -0.000132936 0.000018249 -0.000157560 10 1 -0.000183205 0.000222206 -0.000277997 11 1 -0.000182553 0.000150623 -0.000189946 12 1 0.000209639 -0.000079192 0.000154388 13 1 0.000026175 0.000031561 -0.000510989 14 1 0.000569814 -0.000220344 0.000230309 15 1 -0.000413692 0.000231637 -0.000103441 16 1 -0.000045029 0.000007572 0.000000170 ------------------------------------------------------------------- Cartesian Forces: Max 0.001920964 RMS 0.000561712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001820708 RMS 0.000557901 Search for a saddle point. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.45685 0.00250 0.00836 0.00882 0.01732 Eigenvalues --- 0.02024 0.02324 0.03059 0.03277 0.03440 Eigenvalues --- 0.03880 0.04302 0.05942 0.06768 0.07526 Eigenvalues --- 0.08038 0.09016 0.09298 0.10931 0.11268 Eigenvalues --- 0.11329 0.11718 0.12568 0.14368 0.16247 Eigenvalues --- 0.21030 0.25437 0.25711 0.25751 0.26434 Eigenvalues --- 0.26551 0.26735 0.27424 0.27621 0.27811 Eigenvalues --- 0.28657 0.31871 0.45432 0.54316 0.62645 Eigenvalues --- 0.73240 0.87525 Eigenvectors required to have negative eigenvalues: R7 R4 R1 A19 D20 1 0.43575 -0.27553 -0.24156 0.24051 0.23261 A13 A15 D3 D21 A7 1 0.23226 -0.22257 -0.22085 0.19301 0.17372 RFO step: Lambda0=2.441129173D-05 Lambda=-1.19428595D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01572192 RMS(Int)= 0.00015934 Iteration 2 RMS(Cart)= 0.00017049 RMS(Int)= 0.00001998 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001998 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60334 0.00050 0.00000 0.00599 0.00599 2.60933 R2 2.04419 0.00002 0.00000 0.00015 0.00015 2.04434 R3 2.05092 0.00002 0.00000 0.00035 0.00035 2.05128 R4 2.60843 -0.00025 0.00000 0.00457 0.00457 2.61301 R5 2.04510 0.00001 0.00000 0.00102 0.00102 2.04612 R6 2.04717 0.00002 0.00000 -0.00029 -0.00029 2.04688 R7 3.98666 0.00157 0.00000 -0.00250 -0.00250 3.98416 R8 2.04729 -0.00003 0.00000 -0.00251 -0.00251 2.04478 R9 2.04770 -0.00012 0.00000 0.00151 0.00151 2.04921 R10 2.60602 0.00030 0.00000 0.00442 0.00442 2.61044 R11 2.05307 -0.00012 0.00000 -0.00032 -0.00032 2.05275 R12 2.04459 -0.00001 0.00000 -0.00076 -0.00076 2.04383 R13 2.66736 0.00116 0.00000 -0.00213 -0.00213 2.66523 R14 2.05939 -0.00003 0.00000 0.00047 0.00047 2.05986 R15 2.06001 0.00002 0.00000 -0.00124 -0.00124 2.05877 A1 2.11298 0.00005 0.00000 -0.00133 -0.00134 2.11164 A2 2.12720 0.00000 0.00000 -0.00226 -0.00227 2.12493 A3 1.97922 -0.00003 0.00000 0.00057 0.00056 1.97978 A4 2.11341 0.00006 0.00000 -0.00298 -0.00299 2.11042 A5 2.10629 0.00001 0.00000 0.00019 0.00019 2.10648 A6 1.99465 -0.00006 0.00000 0.00050 0.00049 1.99514 A7 1.91968 0.00143 0.00000 -0.00316 -0.00321 1.91647 A8 2.10821 0.00014 0.00000 0.01024 0.01024 2.11845 A9 2.10679 -0.00027 0.00000 -0.01011 -0.01014 2.09664 A10 1.56097 -0.00059 0.00000 0.00932 0.00929 1.57026 A11 1.57903 -0.00077 0.00000 -0.00640 -0.00646 1.57257 A12 1.99168 0.00005 0.00000 0.00015 0.00017 1.99186 A13 1.75372 0.00127 0.00000 -0.00349 -0.00350 1.75022 A14 1.52302 0.00025 0.00000 -0.00083 -0.00083 1.52219 A15 1.78520 -0.00151 0.00000 0.00120 0.00120 1.78640 A16 2.12200 -0.00002 0.00000 -0.00323 -0.00323 2.11877 A17 2.11501 -0.00022 0.00000 -0.00188 -0.00188 2.11313 A18 1.97280 0.00021 0.00000 0.00660 0.00660 1.97940 A19 2.10635 0.00103 0.00000 0.00191 0.00187 2.10822 A20 2.09702 -0.00057 0.00000 -0.00457 -0.00461 2.09241 A21 2.06536 -0.00036 0.00000 -0.00001 -0.00005 2.06531 A22 2.11090 0.00024 0.00000 -0.00639 -0.00644 2.10446 A23 2.09570 -0.00003 0.00000 0.00631 0.00626 2.10196 A24 2.06249 -0.00013 0.00000 0.00309 0.00304 2.06552 D1 -2.97227 -0.00025 0.00000 0.00121 0.00120 -2.97107 D2 -0.01360 0.00028 0.00000 0.02091 0.02092 0.00733 D3 0.57027 -0.00030 0.00000 0.01017 0.01016 0.58043 D4 -2.75424 0.00023 0.00000 0.02987 0.02988 -2.72436 D5 -1.78111 0.00016 0.00000 0.02103 0.02105 -1.76007 D6 -0.00426 0.00047 0.00000 0.03574 0.03575 0.03149 D7 2.70303 0.00028 0.00000 0.03653 0.03650 2.73953 D8 1.77280 0.00014 0.00000 0.02747 0.02748 1.80028 D9 -2.73353 0.00044 0.00000 0.04218 0.04219 -2.69134 D10 -0.02624 0.00025 0.00000 0.04297 0.04294 0.01670 D11 -0.90674 0.00017 0.00000 -0.01527 -0.01528 -0.92202 D12 1.21602 0.00026 0.00000 -0.01891 -0.01892 1.19710 D13 -3.09522 0.00047 0.00000 -0.01228 -0.01229 -3.10751 D14 -3.04938 -0.00006 0.00000 -0.02967 -0.02967 -3.07905 D15 -0.92662 0.00004 0.00000 -0.03331 -0.03331 -0.95993 D16 1.04533 0.00025 0.00000 -0.02668 -0.02668 1.01864 D17 1.24217 -0.00011 0.00000 -0.02991 -0.02990 1.21228 D18 -2.91825 -0.00001 0.00000 -0.03355 -0.03354 -2.95179 D19 -0.94631 0.00020 0.00000 -0.02692 -0.02691 -0.97321 D20 1.02837 0.00182 0.00000 0.01018 0.01019 1.03856 D21 -1.92837 0.00123 0.00000 0.02708 0.02708 -1.90129 D22 -0.59917 0.00072 0.00000 0.01407 0.01407 -0.58510 D23 2.72728 0.00013 0.00000 0.03097 0.03096 2.75823 D24 2.97265 0.00076 0.00000 0.00834 0.00835 2.98100 D25 0.01591 0.00017 0.00000 0.02524 0.02523 0.04114 D26 0.02015 0.00026 0.00000 -0.00740 -0.00739 0.01276 D27 -2.94191 -0.00027 0.00000 -0.02709 -0.02707 -2.96898 D28 2.98017 0.00081 0.00000 -0.02448 -0.02450 2.95568 D29 0.01811 0.00028 0.00000 -0.04417 -0.04417 -0.02606 Item Value Threshold Converged? Maximum Force 0.001821 0.000450 NO RMS Force 0.000558 0.000300 NO Maximum Displacement 0.050817 0.001800 NO RMS Displacement 0.015728 0.001200 NO Predicted change in Energy=-4.876874D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.940198 1.136603 0.472264 2 6 0 -1.045146 1.223654 -0.285834 3 6 0 -1.614956 -0.035876 -0.256181 4 6 0 -0.248903 -1.418917 0.559985 5 6 0 0.851893 -1.179174 -0.239392 6 6 0 1.442727 0.100499 -0.289677 7 1 0 1.282321 2.152419 0.325957 8 1 0 -1.290468 1.963099 0.466103 9 1 0 -2.340812 -0.308256 0.498657 10 1 0 -0.380673 -0.908209 1.509611 11 1 0 1.158499 -1.919935 -0.977930 12 1 0 2.200370 0.290948 -1.049031 13 1 0 -0.794894 -2.350163 0.493483 14 1 0 -1.675179 -0.627534 -1.162948 15 1 0 -0.668296 1.638303 -1.212814 16 1 0 0.500852 0.965679 1.450040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.126942 0.000000 3 C 2.904161 1.382743 0.000000 4 C 2.819989 2.886623 2.108324 0.000000 5 C 2.424268 3.061780 2.718963 1.381387 0.000000 6 C 1.380798 2.729653 3.060906 2.427377 1.410381 7 H 1.081820 2.579534 3.677191 3.892795 3.406523 8 H 2.378867 1.082760 2.150090 3.540015 3.867986 9 H 3.585155 2.154280 1.082052 2.369264 3.390661 10 H 2.646138 2.865307 2.324315 1.086267 2.156769 11 H 3.390154 3.900924 3.429673 2.144057 1.090033 12 H 2.148838 3.462050 3.910517 3.392861 2.152943 13 H 3.894680 3.666351 2.567182 1.081549 2.149472 14 H 3.553350 2.143169 1.084396 2.372562 2.746517 15 H 2.382949 1.083164 2.148067 3.558834 3.346148 16 H 1.085488 2.338785 2.896712 2.653418 2.752781 6 7 8 9 10 6 C 0.000000 7 H 2.148281 0.000000 8 H 3.392763 2.583550 0.000000 9 H 3.886350 4.383131 2.502665 0.000000 10 H 2.753128 3.678862 3.187640 2.285632 0.000000 11 H 2.153284 4.277793 4.812549 4.125893 3.095238 12 H 1.089455 2.489674 4.156642 4.834947 3.827063 13 H 3.409697 4.961464 4.341725 2.561108 1.811995 14 H 3.318730 4.323399 3.084346 1.818224 2.982800 15 H 2.770098 2.537132 1.819713 3.084726 3.738857 16 H 2.159231 1.811797 2.274161 3.256239 2.071736 11 12 13 14 15 11 H 0.000000 12 H 2.445108 0.000000 13 H 2.483122 4.280937 0.000000 14 H 3.119978 3.984528 2.546785 0.000000 15 H 4.006671 3.173553 4.339970 2.479984 0.000000 16 H 3.828094 3.096607 3.686294 3.755149 2.984983 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.450470 -1.395692 0.505010 2 6 0 1.431698 -0.752593 -0.248482 3 6 0 1.486568 0.629027 -0.258239 4 6 0 -0.308916 1.420731 0.512781 5 6 0 -1.229060 0.761974 -0.279435 6 6 0 -1.295593 -0.646800 -0.289678 7 1 0 -0.384354 -2.469415 0.390635 8 1 0 1.927206 -1.323586 0.526636 9 1 0 2.047535 1.175889 0.488149 10 1 0 -0.006999 1.024706 1.478175 11 1 0 -1.782026 1.311555 -1.041249 12 1 0 -1.916721 -1.129840 -1.043194 13 1 0 -0.151670 2.486518 0.417278 14 1 0 1.331657 1.173398 -1.183213 15 1 0 1.249752 -1.305144 -1.162171 16 1 0 -0.119746 -1.043959 1.477219 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4027305 3.8506819 2.4492704 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9839255172 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\Exercise 1\TS_TSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 -0.000216 -0.000215 0.010989 Ang= -1.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112931453474 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000705457 -0.000796344 -0.001153227 2 6 -0.000553695 -0.001182607 0.000783553 3 6 0.001130323 0.001031609 -0.001773275 4 6 0.001804788 0.000700486 0.000452406 5 6 -0.002748076 -0.000889158 -0.000865979 6 6 0.000020492 0.001181251 0.002086528 7 1 -0.000068538 -0.000124614 0.000000776 8 1 -0.000054728 -0.000038195 -0.000230677 9 1 0.000401330 0.000236936 0.000525922 10 1 -0.000043199 -0.000438297 0.000181216 11 1 0.000591374 -0.000143062 0.000495730 12 1 -0.000528518 0.000492900 -0.000293842 13 1 -0.000167417 0.000136941 -0.000342867 14 1 -0.000525806 -0.000033942 0.000160052 15 1 0.000300664 -0.000173007 0.000282052 16 1 -0.000264451 0.000039102 -0.000308365 ------------------------------------------------------------------- Cartesian Forces: Max 0.002748076 RMS 0.000815459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002063325 RMS 0.000594350 Search for a saddle point. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.45432 0.00455 0.00818 0.01066 0.01577 Eigenvalues --- 0.01900 0.02516 0.03033 0.03309 0.03424 Eigenvalues --- 0.03957 0.04204 0.05978 0.06763 0.07504 Eigenvalues --- 0.08038 0.08895 0.09303 0.10992 0.11251 Eigenvalues --- 0.11340 0.11625 0.12583 0.14342 0.16427 Eigenvalues --- 0.20935 0.25422 0.25711 0.25749 0.26432 Eigenvalues --- 0.26552 0.26736 0.27420 0.27625 0.27811 Eigenvalues --- 0.28649 0.31884 0.45492 0.54312 0.62671 Eigenvalues --- 0.74075 0.87528 Eigenvectors required to have negative eigenvalues: R7 R4 R1 A19 A13 1 -0.44784 0.27554 0.24173 -0.23742 -0.23202 D20 A15 D3 A7 D28 1 -0.23119 0.22139 0.21578 -0.17338 -0.17227 RFO step: Lambda0=2.408782548D-06 Lambda=-1.32689832D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01033230 RMS(Int)= 0.00006790 Iteration 2 RMS(Cart)= 0.00011027 RMS(Int)= 0.00001823 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001823 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60933 -0.00160 0.00000 -0.00274 -0.00274 2.60659 R2 2.04434 -0.00014 0.00000 0.00005 0.00005 2.04440 R3 2.05128 -0.00018 0.00000 -0.00027 -0.00027 2.05100 R4 2.61301 -0.00141 0.00000 -0.00300 -0.00300 2.61000 R5 2.04612 -0.00017 0.00000 -0.00033 -0.00033 2.04579 R6 2.04688 -0.00020 0.00000 0.00013 0.00013 2.04702 R7 3.98416 -0.00046 0.00000 0.00722 0.00722 3.99137 R8 2.04478 0.00004 0.00000 0.00149 0.00149 2.04627 R9 2.04921 -0.00009 0.00000 -0.00142 -0.00142 2.04779 R10 2.61044 -0.00185 0.00000 -0.00338 -0.00338 2.60707 R11 2.05275 -0.00004 0.00000 -0.00111 -0.00111 2.05163 R12 2.04383 -0.00001 0.00000 0.00079 0.00079 2.04462 R13 2.66523 0.00065 0.00000 0.00135 0.00135 2.66658 R14 2.05986 -0.00007 0.00000 -0.00034 -0.00034 2.05952 R15 2.05877 -0.00008 0.00000 0.00026 0.00026 2.05903 A1 2.11164 0.00001 0.00000 -0.00005 -0.00005 2.11160 A2 2.12493 0.00011 0.00000 0.00114 0.00114 2.12607 A3 1.97978 0.00000 0.00000 -0.00049 -0.00049 1.97929 A4 2.11042 0.00003 0.00000 0.00082 0.00082 2.11123 A5 2.10648 0.00009 0.00000 -0.00009 -0.00009 2.10639 A6 1.99514 -0.00006 0.00000 -0.00116 -0.00116 1.99398 A7 1.91647 -0.00126 0.00000 0.00131 0.00129 1.91776 A8 2.11845 -0.00025 0.00000 -0.00686 -0.00686 2.11159 A9 2.09664 0.00041 0.00000 0.00767 0.00766 2.10430 A10 1.57026 0.00035 0.00000 -0.00583 -0.00584 1.56441 A11 1.57257 0.00059 0.00000 0.00211 0.00209 1.57466 A12 1.99186 0.00001 0.00000 0.00015 0.00016 1.99202 A13 1.75022 -0.00206 0.00000 -0.00344 -0.00344 1.74677 A14 1.52219 0.00056 0.00000 0.00264 0.00265 1.52483 A15 1.78640 0.00101 0.00000 -0.00260 -0.00262 1.78378 A16 2.11877 0.00017 0.00000 0.00550 0.00550 2.12427 A17 2.11313 0.00027 0.00000 -0.00287 -0.00289 2.11024 A18 1.97940 -0.00018 0.00000 -0.00086 -0.00086 1.97854 A19 2.10822 -0.00132 0.00000 0.00085 0.00079 2.10901 A20 2.09241 0.00092 0.00000 0.00222 0.00216 2.09457 A21 2.06531 0.00040 0.00000 0.00044 0.00038 2.06569 A22 2.10446 0.00013 0.00000 0.00136 0.00131 2.10576 A23 2.10196 -0.00052 0.00000 -0.00492 -0.00496 2.09700 A24 2.06552 0.00030 0.00000 0.00095 0.00089 2.06642 D1 -2.97107 0.00034 0.00000 0.00374 0.00373 -2.96734 D2 0.00733 -0.00029 0.00000 -0.01500 -0.01498 -0.00765 D3 0.58043 0.00000 0.00000 0.00209 0.00207 0.58250 D4 -2.72436 -0.00063 0.00000 -0.01665 -0.01663 -2.74099 D5 -1.76007 0.00014 0.00000 -0.01132 -0.01132 -1.77139 D6 0.03149 -0.00043 0.00000 -0.02131 -0.02130 0.01018 D7 2.73953 0.00003 0.00000 -0.01864 -0.01865 2.72088 D8 1.80028 -0.00001 0.00000 -0.00985 -0.00985 1.79043 D9 -2.69134 -0.00058 0.00000 -0.01984 -0.01983 -2.71118 D10 0.01670 -0.00012 0.00000 -0.01717 -0.01718 -0.00048 D11 -0.92202 -0.00033 0.00000 0.00803 0.00804 -0.91398 D12 1.19710 -0.00016 0.00000 0.01393 0.01393 1.21103 D13 -3.10751 -0.00018 0.00000 0.01351 0.01351 -3.09400 D14 -3.07905 0.00009 0.00000 0.01772 0.01772 -3.06133 D15 -0.95993 0.00026 0.00000 0.02361 0.02361 -0.93632 D16 1.01864 0.00024 0.00000 0.02319 0.02319 1.04183 D17 1.21228 0.00009 0.00000 0.01757 0.01758 1.22985 D18 -2.95179 0.00025 0.00000 0.02347 0.02347 -2.92832 D19 -0.97321 0.00023 0.00000 0.02305 0.02305 -0.95017 D20 1.03856 -0.00058 0.00000 -0.00119 -0.00119 1.03738 D21 -1.90129 -0.00066 0.00000 -0.02149 -0.02151 -1.92280 D22 -0.58510 -0.00001 0.00000 -0.00337 -0.00336 -0.58846 D23 2.75823 -0.00009 0.00000 -0.02368 -0.02368 2.73455 D24 2.98100 -0.00069 0.00000 -0.00812 -0.00811 2.97288 D25 0.04114 -0.00077 0.00000 -0.02843 -0.02843 0.01271 D26 0.01276 -0.00062 0.00000 -0.00540 -0.00541 0.00735 D27 -2.96898 0.00007 0.00000 0.01350 0.01352 -2.95546 D28 2.95568 -0.00048 0.00000 0.01480 0.01479 2.97046 D29 -0.02606 0.00021 0.00000 0.03370 0.03371 0.00764 Item Value Threshold Converged? Maximum Force 0.002063 0.000450 NO RMS Force 0.000594 0.000300 NO Maximum Displacement 0.027062 0.001800 NO RMS Displacement 0.010367 0.001200 NO Predicted change in Energy=-6.575299D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.936290 1.136200 0.474006 2 6 0 -1.039487 1.223793 -0.289270 3 6 0 -1.613025 -0.032189 -0.255349 4 6 0 -0.247808 -1.423437 0.558138 5 6 0 0.850498 -1.179167 -0.240207 6 6 0 1.440744 0.101724 -0.286248 7 1 0 1.276603 2.152598 0.327311 8 1 0 -1.286240 1.969116 0.456112 9 1 0 -2.329647 -0.297244 0.511948 10 1 0 -0.382811 -0.922529 1.511848 11 1 0 1.170390 -1.923025 -0.969676 12 1 0 2.188299 0.300521 -1.053615 13 1 0 -0.795438 -2.353353 0.480621 14 1 0 -1.689037 -0.627858 -1.157391 15 1 0 -0.656928 1.631972 -1.216867 16 1 0 0.495130 0.966021 1.450933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.119896 0.000000 3 C 2.897602 1.381154 0.000000 4 C 2.821508 2.890101 2.112144 0.000000 5 C 2.424539 3.057559 2.717487 1.379601 0.000000 6 C 1.379349 2.722240 3.056859 2.426996 1.411096 7 H 1.081848 2.570432 3.669159 3.894244 3.406508 8 H 2.373543 1.082584 2.148996 3.549390 3.868100 9 H 3.566867 2.149422 1.082841 2.367382 3.384797 10 H 2.656221 2.877838 2.330046 1.085678 2.157919 11 H 3.390853 3.904993 3.439902 2.143616 1.089853 12 H 2.144648 3.443146 3.898460 3.391813 2.154257 13 H 3.895627 3.667188 2.568638 1.081966 2.146488 14 H 3.558890 2.145731 1.083643 2.377631 2.755795 15 H 2.375539 1.083235 2.146642 3.557183 3.335971 16 H 1.085343 2.334481 2.890006 2.656793 2.754646 6 7 8 9 10 6 C 0.000000 7 H 2.146970 0.000000 8 H 3.387431 2.572629 0.000000 9 H 3.874550 4.363582 2.495636 0.000000 10 H 2.758187 3.689606 3.208173 2.276170 0.000000 11 H 2.154013 4.278336 4.818367 4.133839 3.093766 12 H 1.089592 2.483612 4.139554 4.818728 3.832501 13 H 3.408225 4.961899 4.350313 2.565611 1.811338 14 H 3.329670 4.327851 3.083815 1.818346 2.986284 15 H 2.758249 2.528651 1.818944 3.083612 3.747867 16 H 2.158470 1.811406 2.273576 3.233712 2.083534 11 12 13 14 15 11 H 0.000000 12 H 2.446905 0.000000 13 H 2.480529 4.277805 0.000000 14 H 3.144680 3.988282 2.541444 0.000000 15 H 4.004772 3.145589 4.333990 2.485079 0.000000 16 H 3.829088 3.095557 3.691248 3.756912 2.981256 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.405584 -1.406059 0.507430 2 6 0 1.448688 -0.712271 -0.250391 3 6 0 1.467219 0.668745 -0.256702 4 6 0 -0.354072 1.414978 0.509578 5 6 0 -1.249562 0.725487 -0.281623 6 6 0 -1.273179 -0.685403 -0.286633 7 1 0 -0.305577 -2.477232 0.393493 8 1 0 1.964182 -1.272729 0.519115 9 1 0 2.005462 1.222510 0.502365 10 1 0 -0.042238 1.039161 1.479227 11 1 0 -1.831627 1.255595 -1.035258 12 1 0 -1.866419 -1.191030 -1.047960 13 1 0 -0.226344 2.484026 0.402465 14 1 0 1.309605 1.217802 -1.177558 15 1 0 1.276087 -1.267018 -1.164646 16 1 0 -0.084188 -1.043950 1.478795 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4006186 3.8615272 2.4524977 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0288859632 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\Exercise 1\TS_TSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999891 0.000669 0.000106 -0.014750 Ang= 1.69 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) = 0.112865919646 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000279262 0.000129589 -0.000026772 2 6 -0.000068189 0.000009394 -0.000119078 3 6 -0.000362841 0.000082447 -0.000414910 4 6 0.000508953 -0.000152194 0.000551542 5 6 -0.000041103 -0.000579821 -0.000350245 6 6 -0.000255704 0.000363619 0.000321110 7 1 0.000114276 -0.000000659 0.000101003 8 1 -0.000014050 0.000016702 0.000014955 9 1 0.000106212 0.000028098 0.000108076 10 1 -0.000104939 0.000029846 -0.000018796 11 1 0.000004399 0.000141166 -0.000148777 12 1 0.000032200 -0.000081231 -0.000012101 13 1 -0.000114011 0.000062309 -0.000044535 14 1 0.000023651 -0.000054928 0.000071770 15 1 -0.000046716 0.000030470 -0.000024032 16 1 -0.000061401 -0.000024806 -0.000009212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000579821 RMS 0.000199909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000601913 RMS 0.000187572 Search for a saddle point. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.45176 0.00391 0.01049 0.01133 0.01810 Eigenvalues --- 0.01891 0.02568 0.03055 0.03294 0.03424 Eigenvalues --- 0.03966 0.04319 0.05885 0.06763 0.07494 Eigenvalues --- 0.07977 0.08847 0.09303 0.10977 0.11245 Eigenvalues --- 0.11362 0.11621 0.12582 0.14319 0.16490 Eigenvalues --- 0.20924 0.25442 0.25712 0.25750 0.26430 Eigenvalues --- 0.26552 0.26732 0.27419 0.27627 0.27811 Eigenvalues --- 0.28648 0.31920 0.45530 0.54325 0.62702 Eigenvalues --- 0.74704 0.87522 Eigenvectors required to have negative eigenvalues: R7 R4 R1 A19 D20 1 -0.44738 0.27871 0.24484 -0.23870 -0.23212 A13 A15 D3 A7 D28 1 -0.22683 0.21736 0.20940 -0.17553 -0.17460 RFO step: Lambda0=2.248912164D-06 Lambda=-9.96872559D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00341819 RMS(Int)= 0.00000833 Iteration 2 RMS(Cart)= 0.00000984 RMS(Int)= 0.00000247 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60659 -0.00001 0.00000 0.00086 0.00086 2.60745 R2 2.04440 0.00002 0.00000 0.00020 0.00020 2.04460 R3 2.05100 0.00002 0.00000 0.00038 0.00038 2.05138 R4 2.61000 0.00000 0.00000 0.00119 0.00119 2.61119 R5 2.04579 0.00002 0.00000 0.00039 0.00039 2.04617 R6 2.04702 0.00002 0.00000 0.00031 0.00031 2.04733 R7 3.99137 0.00045 0.00000 0.00494 0.00494 3.99631 R8 2.04627 0.00000 0.00000 0.00001 0.00001 2.04629 R9 2.04779 -0.00003 0.00000 -0.00079 -0.00079 2.04699 R10 2.60707 0.00012 0.00000 0.00020 0.00020 2.60727 R11 2.05163 0.00001 0.00000 -0.00025 -0.00025 2.05138 R12 2.04462 0.00001 0.00000 0.00013 0.00013 2.04475 R13 2.66658 0.00038 0.00000 0.00045 0.00045 2.66703 R14 2.05952 0.00000 0.00000 -0.00039 -0.00039 2.05914 R15 2.05903 0.00002 0.00000 0.00013 0.00013 2.05916 A1 2.11160 0.00000 0.00000 -0.00047 -0.00047 2.11112 A2 2.12607 -0.00003 0.00000 -0.00107 -0.00108 2.12499 A3 1.97929 0.00000 0.00000 -0.00058 -0.00058 1.97871 A4 2.11123 -0.00001 0.00000 -0.00109 -0.00109 2.11014 A5 2.10639 0.00000 0.00000 -0.00070 -0.00070 2.10569 A6 1.99398 0.00000 0.00000 -0.00083 -0.00084 1.99314 A7 1.91776 0.00048 0.00000 -0.00093 -0.00093 1.91683 A8 2.11159 -0.00002 0.00000 -0.00204 -0.00205 2.10954 A9 2.10430 -0.00003 0.00000 0.00220 0.00220 2.10650 A10 1.56441 -0.00026 0.00000 -0.00229 -0.00230 1.56212 A11 1.57466 -0.00021 0.00000 -0.00039 -0.00039 1.57427 A12 1.99202 0.00003 0.00000 0.00141 0.00141 1.99342 A13 1.74677 0.00025 0.00000 0.00052 0.00052 1.74730 A14 1.52483 0.00018 0.00000 0.00012 0.00012 1.52495 A15 1.78378 -0.00051 0.00000 -0.00284 -0.00284 1.78094 A16 2.12427 -0.00003 0.00000 0.00112 0.00112 2.12539 A17 2.11024 0.00008 0.00000 0.00056 0.00056 2.11080 A18 1.97854 -0.00003 0.00000 -0.00085 -0.00085 1.97769 A19 2.10901 -0.00005 0.00000 -0.00283 -0.00283 2.10618 A20 2.09457 0.00014 0.00000 0.00313 0.00313 2.09770 A21 2.06569 -0.00006 0.00000 -0.00057 -0.00057 2.06512 A22 2.10576 0.00052 0.00000 0.00144 0.00144 2.10720 A23 2.09700 -0.00016 0.00000 0.00069 0.00069 2.09768 A24 2.06642 -0.00032 0.00000 -0.00152 -0.00153 2.06489 D1 -2.96734 -0.00024 0.00000 -0.00512 -0.00513 -2.97247 D2 -0.00765 -0.00002 0.00000 -0.00140 -0.00140 -0.00905 D3 0.58250 -0.00017 0.00000 0.00124 0.00124 0.58374 D4 -2.74099 0.00006 0.00000 0.00497 0.00497 -2.73603 D5 -1.77139 0.00001 0.00000 -0.00621 -0.00621 -1.77760 D6 0.01018 0.00001 0.00000 -0.01078 -0.01078 -0.00059 D7 2.72088 -0.00004 0.00000 -0.00619 -0.00618 2.71470 D8 1.79043 0.00005 0.00000 0.00129 0.00129 1.79173 D9 -2.71118 0.00005 0.00000 -0.00327 -0.00327 -2.71445 D10 -0.00048 0.00000 0.00000 0.00132 0.00132 0.00084 D11 -0.91398 0.00004 0.00000 0.00225 0.00225 -0.91173 D12 1.21103 0.00006 0.00000 0.00344 0.00344 1.21447 D13 -3.09400 0.00005 0.00000 0.00247 0.00247 -3.09153 D14 -3.06133 0.00007 0.00000 0.00566 0.00566 -3.05567 D15 -0.93632 0.00008 0.00000 0.00685 0.00685 -0.92947 D16 1.04183 0.00007 0.00000 0.00588 0.00588 1.04772 D17 1.22985 0.00003 0.00000 0.00425 0.00425 1.23411 D18 -2.92832 0.00005 0.00000 0.00544 0.00544 -2.92288 D19 -0.95017 0.00004 0.00000 0.00448 0.00448 -0.94569 D20 1.03738 0.00060 0.00000 -0.00116 -0.00116 1.03621 D21 -1.92280 0.00046 0.00000 0.00063 0.00063 -1.92217 D22 -0.58846 0.00024 0.00000 -0.00187 -0.00187 -0.59033 D23 2.73455 0.00009 0.00000 -0.00008 -0.00008 2.73447 D24 2.97288 0.00019 0.00000 -0.00406 -0.00407 2.96882 D25 0.01271 0.00004 0.00000 -0.00227 -0.00227 0.01044 D26 0.00735 0.00012 0.00000 -0.00048 -0.00049 0.00687 D27 -2.95546 -0.00011 0.00000 -0.00436 -0.00436 -2.95983 D28 2.97046 0.00028 0.00000 -0.00186 -0.00186 2.96860 D29 0.00764 0.00005 0.00000 -0.00574 -0.00574 0.00190 Item Value Threshold Converged? Maximum Force 0.000602 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.010380 0.001800 NO RMS Displacement 0.003421 0.001200 NO Predicted change in Energy=-3.859715D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.933031 1.136103 0.474330 2 6 0 -1.037563 1.224323 -0.291204 3 6 0 -1.613621 -0.031132 -0.255002 4 6 0 -0.246168 -1.424580 0.557751 5 6 0 0.851892 -1.180685 -0.241228 6 6 0 1.439278 0.101831 -0.285835 7 1 0 1.275909 2.152162 0.330496 8 1 0 -1.286371 1.971949 0.451481 9 1 0 -2.325660 -0.293611 0.517441 10 1 0 -0.381095 -0.924921 1.511975 11 1 0 1.173157 -1.922136 -0.972237 12 1 0 2.189530 0.300273 -1.050758 13 1 0 -0.796313 -2.352985 0.478946 14 1 0 -1.693748 -0.628878 -1.154807 15 1 0 -0.657546 1.630979 -1.220704 16 1 0 0.492820 0.964450 1.451648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.115908 0.000000 3 C 2.894789 1.381783 0.000000 4 C 2.820384 2.892010 2.114755 0.000000 5 C 2.426130 3.058856 2.720370 1.379707 0.000000 6 C 1.379802 2.719330 3.055949 2.425345 1.411332 7 H 1.081957 2.568958 3.668646 3.893771 3.408009 8 H 2.371689 1.082788 2.149080 3.553832 3.871836 9 H 3.558793 2.148773 1.082849 2.367488 3.385161 10 H 2.655457 2.881259 2.332420 1.085544 2.158563 11 H 3.391613 3.905291 3.443320 2.145440 1.089649 12 H 2.145529 3.441645 3.899618 3.390435 2.153566 13 H 3.894147 3.667215 2.568593 1.082037 2.146979 14 H 3.559384 2.147264 1.083222 2.379388 2.760326 15 H 2.376547 1.083398 2.146922 3.559294 3.338147 16 H 1.085543 2.333910 2.888067 2.655677 2.756151 6 7 8 9 10 6 C 0.000000 7 H 2.147187 0.000000 8 H 3.386759 2.571457 0.000000 9 H 3.869933 4.357528 2.493438 0.000000 10 H 2.756827 3.689173 3.214969 2.273540 0.000000 11 H 2.153697 4.278736 4.820804 4.136781 3.095391 12 H 1.089663 2.484363 4.139216 4.816522 3.831033 13 H 3.407180 4.961098 4.352696 2.565425 1.810779 14 H 3.332401 4.331186 3.083897 1.818827 2.987043 15 H 2.758431 2.533002 1.818759 3.083471 3.751877 16 H 2.158412 1.811318 2.276160 3.224793 2.082568 11 12 13 14 15 11 H 0.000000 12 H 2.445052 0.000000 13 H 2.484024 4.277269 0.000000 14 H 3.150396 3.994245 2.539110 0.000000 15 H 4.004727 3.147301 4.333593 2.486968 0.000000 16 H 3.830204 3.095480 3.689632 3.756778 2.984806 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.379828 -1.411068 0.508092 2 6 0 1.458619 -0.690114 -0.251779 3 6 0 1.457180 0.691662 -0.255932 4 6 0 -0.379048 1.409316 0.509203 5 6 0 -1.263023 0.705705 -0.282699 6 6 0 -1.260451 -0.705621 -0.286075 7 1 0 -0.264922 -2.481168 0.397128 8 1 0 1.985912 -1.243352 0.515242 9 1 0 1.983079 1.250074 0.508376 10 1 0 -0.061885 1.039833 1.479408 11 1 0 -1.853739 1.223402 -1.037935 12 1 0 -1.847920 -1.221633 -1.045007 13 1 0 -0.265761 2.479929 0.400761 14 1 0 1.293634 1.241660 -1.174694 15 1 0 1.296890 -1.245296 -1.167948 16 1 0 -0.065982 -1.042731 1.479808 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4011803 3.8608048 2.4528113 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0236691183 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\Exercise 1\TS_TSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.000105 0.000004 -0.008170 Ang= 0.94 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) = 0.112863945638 A.U. after 14 cycles NFock= 13 Conv=0.18D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000067797 -0.000056728 -0.000120518 2 6 -0.000053248 -0.000130787 -0.000215261 3 6 0.000177614 0.000143537 0.000202713 4 6 0.000049231 -0.000337210 0.000195269 5 6 -0.000165450 0.000402044 -0.000206857 6 6 0.000107674 -0.000123127 0.000332858 7 1 -0.000009087 -0.000026978 0.000005745 8 1 0.000082490 -0.000042523 0.000030373 9 1 -0.000065772 -0.000003358 -0.000047237 10 1 -0.000026194 0.000109353 -0.000052153 11 1 -0.000106901 0.000006589 -0.000032780 12 1 -0.000082451 0.000086753 -0.000036102 13 1 0.000022199 0.000008560 -0.000021056 14 1 0.000086125 -0.000018845 0.000001080 15 1 -0.000002259 -0.000018056 0.000026830 16 1 -0.000081767 0.000000776 -0.000062903 ------------------------------------------------------------------- Cartesian Forces: Max 0.000402044 RMS 0.000128000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000604290 RMS 0.000113441 Search for a saddle point. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.45511 -0.00211 0.00966 0.01127 0.01832 Eigenvalues --- 0.02104 0.02579 0.03025 0.03330 0.03399 Eigenvalues --- 0.04022 0.04346 0.05899 0.06776 0.07573 Eigenvalues --- 0.07859 0.09050 0.09345 0.11043 0.11274 Eigenvalues --- 0.11377 0.11608 0.12581 0.14424 0.16488 Eigenvalues --- 0.20823 0.25446 0.25710 0.25750 0.26421 Eigenvalues --- 0.26551 0.26720 0.27414 0.27628 0.27812 Eigenvalues --- 0.28620 0.31863 0.45543 0.54333 0.62579 Eigenvalues --- 0.75629 0.87551 Eigenvectors required to have negative eigenvalues: R7 R4 R1 A19 D20 1 -0.44713 0.27881 0.24463 -0.24232 -0.22992 A13 A15 D3 A7 D21 1 -0.22229 0.21183 0.20648 -0.17939 -0.16821 RFO step: Lambda0=1.709869044D-07 Lambda=-2.11334064D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11155842 RMS(Int)= 0.00696136 Iteration 2 RMS(Cart)= 0.00816047 RMS(Int)= 0.00064219 Iteration 3 RMS(Cart)= 0.00004811 RMS(Int)= 0.00064033 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00064033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60745 -0.00015 0.00000 0.00604 0.00604 2.61349 R2 2.04460 -0.00003 0.00000 0.00219 0.00219 2.04679 R3 2.05138 -0.00002 0.00000 0.00072 0.00072 2.05210 R4 2.61119 -0.00016 0.00000 -0.00035 -0.00035 2.61084 R5 2.04617 -0.00003 0.00000 0.00115 0.00115 2.04733 R6 2.04733 -0.00003 0.00000 0.00410 0.00410 2.05143 R7 3.99631 -0.00019 0.00000 0.09041 0.09041 4.08672 R8 2.04629 0.00001 0.00000 0.00176 0.00176 2.04805 R9 2.04699 0.00000 0.00000 -0.00430 -0.00430 2.04269 R10 2.60727 -0.00009 0.00000 0.00331 0.00331 2.61058 R11 2.05138 0.00001 0.00000 -0.00728 -0.00728 2.04410 R12 2.04475 -0.00002 0.00000 -0.00543 -0.00543 2.03932 R13 2.66703 -0.00011 0.00000 -0.00820 -0.00820 2.65883 R14 2.05914 -0.00001 0.00000 0.00407 0.00407 2.06321 R15 2.05916 -0.00002 0.00000 -0.00465 -0.00465 2.05452 A1 2.11112 0.00000 0.00000 -0.00857 -0.00884 2.10228 A2 2.12499 0.00002 0.00000 -0.00055 -0.00081 2.12417 A3 1.97871 0.00000 0.00000 -0.00593 -0.00623 1.97248 A4 2.11014 0.00002 0.00000 -0.00371 -0.00478 2.10536 A5 2.10569 0.00000 0.00000 -0.01653 -0.01760 2.08809 A6 1.99314 0.00000 0.00000 -0.01076 -0.01197 1.98117 A7 1.91683 -0.00013 0.00000 0.01624 0.01631 1.93314 A8 2.10954 0.00008 0.00000 -0.00960 -0.00968 2.09986 A9 2.10650 -0.00006 0.00000 0.03191 0.03191 2.13841 A10 1.56212 0.00009 0.00000 -0.00412 -0.00404 1.55807 A11 1.57427 0.00000 0.00000 -0.04603 -0.04595 1.52833 A12 1.99342 0.00000 0.00000 -0.01055 -0.01097 1.98245 A13 1.74730 -0.00060 0.00000 -0.08099 -0.08075 1.66655 A14 1.52495 0.00017 0.00000 -0.02165 -0.02061 1.50434 A15 1.78094 0.00024 0.00000 0.02023 0.01952 1.80047 A16 2.12539 -0.00005 0.00000 0.02584 0.02308 2.14847 A17 2.11080 0.00015 0.00000 -0.00519 -0.00634 2.10447 A18 1.97769 0.00000 0.00000 0.01500 0.01426 1.99195 A19 2.10618 -0.00015 0.00000 0.05494 0.05352 2.15970 A20 2.09770 0.00002 0.00000 -0.03265 -0.03412 2.06358 A21 2.06512 0.00013 0.00000 -0.00689 -0.00827 2.05684 A22 2.10720 -0.00008 0.00000 -0.03238 -0.03260 2.07461 A23 2.09768 -0.00005 0.00000 0.00870 0.00849 2.10617 A24 2.06489 0.00011 0.00000 0.01798 0.01774 2.08263 D1 -2.97247 0.00005 0.00000 0.03359 0.03358 -2.93889 D2 -0.00905 -0.00006 0.00000 -0.00213 -0.00202 -0.01106 D3 0.58374 -0.00003 0.00000 0.07855 0.07844 0.66218 D4 -2.73603 -0.00014 0.00000 0.04283 0.04284 -2.69318 D5 -1.77760 -0.00001 0.00000 -0.22263 -0.22246 -2.00006 D6 -0.00059 0.00006 0.00000 -0.22144 -0.22132 -0.22191 D7 2.71470 0.00011 0.00000 -0.19154 -0.19135 2.52335 D8 1.79173 -0.00007 0.00000 -0.13505 -0.13520 1.65653 D9 -2.71445 0.00000 0.00000 -0.13385 -0.13405 -2.84850 D10 0.00084 0.00005 0.00000 -0.10396 -0.10409 -0.10325 D11 -0.91173 0.00012 0.00000 0.14810 0.14751 -0.76422 D12 1.21447 0.00007 0.00000 0.16587 0.16660 1.38107 D13 -3.09153 0.00011 0.00000 0.17747 0.17741 -2.91412 D14 -3.05567 0.00002 0.00000 0.15667 0.15615 -2.89952 D15 -0.92947 -0.00003 0.00000 0.17443 0.17524 -0.75423 D16 1.04772 0.00001 0.00000 0.18603 0.18605 1.23377 D17 1.23411 0.00003 0.00000 0.16685 0.16609 1.40020 D18 -2.92288 -0.00003 0.00000 0.18461 0.18518 -2.73770 D19 -0.94569 0.00001 0.00000 0.19621 0.19599 -0.74970 D20 1.03621 0.00000 0.00000 0.05451 0.05346 1.08967 D21 -1.92217 -0.00002 0.00000 -0.04326 -0.04373 -1.96590 D22 -0.59033 0.00019 0.00000 0.12595 0.12624 -0.46409 D23 2.73447 0.00017 0.00000 0.02817 0.02905 2.76352 D24 2.96882 -0.00007 0.00000 0.02002 0.01991 2.98873 D25 0.01044 -0.00009 0.00000 -0.07775 -0.07728 -0.06684 D26 0.00687 -0.00013 0.00000 -0.15924 -0.15977 -0.15290 D27 -2.95983 -0.00001 0.00000 -0.12338 -0.12383 -3.08365 D28 2.96860 -0.00012 0.00000 -0.06607 -0.06562 2.90298 D29 0.00190 0.00000 0.00000 -0.03021 -0.02968 -0.02778 Item Value Threshold Converged? Maximum Force 0.000604 0.000450 NO RMS Force 0.000113 0.000300 YES Maximum Displacement 0.365430 0.001800 NO RMS Displacement 0.111351 0.001200 NO Predicted change in Energy=-6.991835D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.880421 1.135600 0.504694 2 6 0 -0.974226 1.219069 -0.348771 3 6 0 -1.605012 -0.000665 -0.196554 4 6 0 -0.225930 -1.488709 0.552239 5 6 0 0.816926 -1.133610 -0.281297 6 6 0 1.439131 0.128160 -0.260549 7 1 0 1.219972 2.158563 0.397956 8 1 0 -1.262379 2.069024 0.258104 9 1 0 -2.244534 -0.182737 0.659274 10 1 0 -0.383719 -1.041363 1.524370 11 1 0 1.126272 -1.842196 -1.052168 12 1 0 2.218174 0.349700 -0.985826 13 1 0 -0.758353 -2.415167 0.401257 14 1 0 -1.796667 -0.663638 -1.028526 15 1 0 -0.567102 1.495866 -1.316291 16 1 0 0.434558 0.935246 1.474381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.043302 0.000000 3 C 2.821387 1.381597 0.000000 4 C 2.848381 2.950225 2.162599 0.000000 5 C 2.402318 2.957681 2.675169 1.381458 0.000000 6 C 1.383000 2.649935 3.047540 2.459130 1.406995 7 H 1.083116 2.500951 3.605030 3.926453 3.385593 8 H 2.350251 1.083399 2.146561 3.717285 3.856336 9 H 3.395181 2.143571 1.083781 2.406612 3.340864 10 H 2.716056 2.994479 2.352910 1.081691 2.170366 11 H 3.369204 3.778651 3.403414 2.127798 1.091802 12 H 2.151481 3.369430 3.919497 3.423308 2.158719 13 H 3.912062 3.717097 2.627552 1.079163 2.142375 14 H 3.571389 2.164038 1.080945 2.376293 2.758640 15 H 2.353955 1.085570 2.137913 3.537724 3.146568 16 H 1.085923 2.321446 2.797820 2.676219 2.740214 6 7 8 9 10 6 C 0.000000 7 H 2.145739 0.000000 8 H 3.366617 2.487899 0.000000 9 H 3.809478 4.189603 2.489175 0.000000 10 H 2.806511 3.752354 3.471308 2.224469 0.000000 11 H 2.146356 4.256491 4.766562 4.128580 3.091917 12 H 1.087205 2.486613 4.076480 4.785980 3.873756 13 H 3.425702 4.983251 4.514698 2.694262 1.813579 14 H 3.418643 4.370330 3.067299 1.811221 2.942171 15 H 2.647675 2.563483 1.814012 3.087773 3.813202 16 H 2.161143 1.808887 2.375790 3.015264 2.139873 11 12 13 14 15 11 H 0.000000 12 H 2.449706 0.000000 13 H 2.447969 4.292808 0.000000 14 H 3.151687 4.140969 2.488016 0.000000 15 H 3.752324 3.029962 4.275830 2.501619 0.000000 16 H 3.817866 3.094635 3.714821 3.714745 3.017527 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041678 -1.417269 0.552848 2 6 0 1.537050 -0.319504 -0.303807 3 6 0 1.233479 1.024792 -0.206214 4 6 0 -0.796860 1.304019 0.484140 5 6 0 -1.347699 0.332761 -0.329285 6 6 0 -1.014754 -1.032104 -0.252317 7 1 0 0.440950 -2.422214 0.491134 8 1 0 2.288892 -0.763552 0.337528 9 1 0 1.585834 1.605230 0.638486 10 1 0 -0.412285 1.097239 1.473786 11 1 0 -2.021027 0.649206 -1.128361 12 1 0 -1.451837 -1.727804 -0.964338 13 1 0 -0.980132 2.349949 0.291696 14 1 0 0.974801 1.626094 -1.066425 15 1 0 1.426298 -0.827052 -1.257007 16 1 0 0.231146 -0.943263 1.511309 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3503400 3.9636904 2.4911208 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3145140410 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\Exercise 1\TS_TSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991029 0.008364 0.001150 -0.133383 Ang= 15.36 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) = 0.114972097897 A.U. after 16 cycles NFock= 15 Conv=0.21D-08 -V/T= 1.0055 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 -0.004337791 0.005316326 0.001044074 2 6 0.004049243 0.004144274 -0.001739004 3 6 -0.003979744 -0.007780793 0.005172954 4 6 -0.003089667 0.011587929 -0.007372684 5 6 0.009596262 -0.010705363 0.004376962 6 6 -0.004835427 -0.004249375 -0.001196815 7 1 0.001048893 0.000429493 0.000688995 8 1 0.001767891 -0.000309094 0.001979803 9 1 -0.001387110 0.000687761 -0.000947101 10 1 0.001728144 -0.000605639 0.000874553 11 1 0.000146636 0.000614122 -0.001528529 12 1 -0.000303689 -0.000110187 -0.000547014 13 1 -0.000449905 -0.000692551 0.000889078 14 1 0.001913203 0.000700315 -0.000909787 15 1 -0.001796969 0.001212912 -0.001240060 16 1 -0.000069971 -0.000240131 0.000454576 ------------------------------------------------------------------- Cartesian Forces: Max 0.011587929 RMS 0.003783785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009967183 RMS 0.002374471 Search for a saddle point. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.45236 0.00308 0.01004 0.01138 0.01909 Eigenvalues --- 0.02124 0.02682 0.03037 0.03331 0.03399 Eigenvalues --- 0.04043 0.04393 0.05942 0.06695 0.07564 Eigenvalues --- 0.07822 0.09057 0.09393 0.11032 0.11258 Eigenvalues --- 0.11373 0.11597 0.12543 0.14685 0.16389 Eigenvalues --- 0.20930 0.25428 0.25708 0.25747 0.26432 Eigenvalues --- 0.26551 0.26746 0.27412 0.27629 0.27818 Eigenvalues --- 0.28618 0.31823 0.45569 0.54342 0.62554 Eigenvalues --- 0.75407 0.87479 Eigenvectors required to have negative eigenvalues: R7 R4 R1 A19 D20 1 -0.44463 0.27760 0.24370 -0.23577 -0.22734 A13 A15 D3 A7 D21 1 -0.22652 0.21085 0.20872 -0.17789 -0.17102 RFO step: Lambda0=2.337436424D-04 Lambda=-3.39881617D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05827568 RMS(Int)= 0.00218045 Iteration 2 RMS(Cart)= 0.00375785 RMS(Int)= 0.00036233 Iteration 3 RMS(Cart)= 0.00000979 RMS(Int)= 0.00036228 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61349 0.00658 0.00000 -0.00067 -0.00067 2.61283 R2 2.04679 0.00067 0.00000 -0.00067 -0.00067 2.04612 R3 2.05210 0.00048 0.00000 0.00040 0.00040 2.05250 R4 2.61084 0.00640 0.00000 0.00128 0.00128 2.61212 R5 2.04733 0.00040 0.00000 0.00019 0.00019 2.04752 R6 2.05143 0.00074 0.00000 -0.00162 -0.00162 2.04981 R7 4.08672 -0.00209 0.00000 -0.03216 -0.03216 4.05456 R8 2.04805 -0.00004 0.00000 -0.00268 -0.00268 2.04537 R9 2.04269 -0.00007 0.00000 0.00138 0.00138 2.04407 R10 2.61058 -0.00335 0.00000 -0.00804 -0.00804 2.60254 R11 2.04410 0.00028 0.00000 0.00536 0.00536 2.04946 R12 2.03932 0.00069 0.00000 0.00540 0.00540 2.04473 R13 2.65883 -0.00272 0.00000 0.00746 0.00746 2.66629 R14 2.06321 0.00072 0.00000 -0.00282 -0.00282 2.06039 R15 2.05452 0.00012 0.00000 0.00437 0.00437 2.05889 A1 2.10228 -0.00013 0.00000 0.00409 0.00404 2.10633 A2 2.12417 -0.00033 0.00000 -0.00114 -0.00119 2.12299 A3 1.97248 0.00003 0.00000 0.00401 0.00396 1.97644 A4 2.10536 0.00020 0.00000 0.00402 0.00355 2.10891 A5 2.08809 -0.00003 0.00000 0.01224 0.01176 2.09985 A6 1.98117 -0.00009 0.00000 0.00844 0.00793 1.98910 A7 1.93314 -0.00269 0.00000 -0.01095 -0.01096 1.92218 A8 2.09986 0.00035 0.00000 0.00496 0.00495 2.10481 A9 2.13841 -0.00086 0.00000 -0.01889 -0.01886 2.11955 A10 1.55807 0.00092 0.00000 -0.00016 -0.00014 1.55793 A11 1.52833 0.00202 0.00000 0.01889 0.01885 1.54718 A12 1.98245 0.00055 0.00000 0.01242 0.01239 1.99483 A13 1.66655 0.00449 0.00000 0.07548 0.07531 1.74186 A14 1.50434 -0.00286 0.00000 0.00077 0.00096 1.50530 A15 1.80047 0.00048 0.00000 -0.02254 -0.02316 1.77730 A16 2.14847 -0.00063 0.00000 -0.00678 -0.00801 2.14045 A17 2.10447 -0.00034 0.00000 0.00661 0.00620 2.11067 A18 1.99195 0.00024 0.00000 -0.01774 -0.01817 1.97377 A19 2.15970 -0.00997 0.00000 -0.04782 -0.04887 2.11083 A20 2.06358 0.00605 0.00000 0.03588 0.03474 2.09832 A21 2.05684 0.00370 0.00000 0.00588 0.00491 2.06175 A22 2.07461 0.00094 0.00000 0.03251 0.03242 2.10703 A23 2.10617 -0.00037 0.00000 -0.01150 -0.01158 2.09459 A24 2.08263 -0.00068 0.00000 -0.01666 -0.01675 2.06588 D1 -2.93889 -0.00068 0.00000 -0.03807 -0.03808 -2.97697 D2 -0.01106 -0.00135 0.00000 -0.01683 -0.01680 -0.02786 D3 0.66218 0.00042 0.00000 -0.05703 -0.05706 0.60512 D4 -2.69318 -0.00024 0.00000 -0.03579 -0.03578 -2.72896 D5 -2.00006 0.00180 0.00000 0.11966 0.11975 -1.88031 D6 -0.22191 0.00132 0.00000 0.11457 0.11462 -0.10728 D7 2.52335 0.00157 0.00000 0.11279 0.11283 2.63618 D8 1.65653 0.00164 0.00000 0.06278 0.06275 1.71927 D9 -2.84850 0.00117 0.00000 0.05769 0.05762 -2.79088 D10 -0.10325 0.00141 0.00000 0.05591 0.05582 -0.04742 D11 -0.76422 0.00078 0.00000 -0.06154 -0.06188 -0.82609 D12 1.38107 -0.00014 0.00000 -0.06959 -0.06928 1.31179 D13 -2.91412 -0.00052 0.00000 -0.08834 -0.08825 -3.00237 D14 -2.89952 0.00059 0.00000 -0.06442 -0.06478 -2.96429 D15 -0.75423 -0.00033 0.00000 -0.07248 -0.07218 -0.82641 D16 1.23377 -0.00071 0.00000 -0.09123 -0.09115 1.14262 D17 1.40020 0.00016 0.00000 -0.07625 -0.07664 1.32356 D18 -2.73770 -0.00076 0.00000 -0.08431 -0.08405 -2.82174 D19 -0.74970 -0.00114 0.00000 -0.10306 -0.10301 -0.85271 D20 1.08967 -0.00479 0.00000 -0.05505 -0.05574 1.03394 D21 -1.96590 -0.00191 0.00000 0.02924 0.02909 -1.93681 D22 -0.46409 -0.00423 0.00000 -0.10448 -0.10455 -0.56864 D23 2.76352 -0.00135 0.00000 -0.02019 -0.01972 2.74380 D24 2.98873 -0.00137 0.00000 -0.03053 -0.03057 2.95815 D25 -0.06684 0.00151 0.00000 0.05377 0.05425 -0.01260 D26 -0.15290 0.00041 0.00000 0.11222 0.11172 -0.04118 D27 -3.08365 0.00102 0.00000 0.09073 0.09027 -2.99339 D28 2.90298 -0.00236 0.00000 0.02961 0.03008 2.93306 D29 -0.02778 -0.00174 0.00000 0.00813 0.00862 -0.01915 Item Value Threshold Converged? Maximum Force 0.009967 0.000450 NO RMS Force 0.002374 0.000300 NO Maximum Displacement 0.191683 0.001800 NO RMS Displacement 0.058621 0.001200 NO Predicted change in Energy=-1.869178D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.906738 1.134492 0.489672 2 6 0 -1.018321 1.227208 -0.325591 3 6 0 -1.623155 -0.011433 -0.222505 4 6 0 -0.229870 -1.452174 0.543356 5 6 0 0.856711 -1.175646 -0.256375 6 6 0 1.441440 0.108382 -0.267234 7 1 0 1.257576 2.151585 0.367990 8 1 0 -1.271423 2.027526 0.359538 9 1 0 -2.285905 -0.233837 0.603818 10 1 0 -0.381389 -0.980225 1.507982 11 1 0 1.181868 -1.894937 -1.008485 12 1 0 2.205649 0.322856 -1.013584 13 1 0 -0.782018 -2.375972 0.431538 14 1 0 -1.763000 -0.644845 -1.088099 15 1 0 -0.630692 1.569530 -1.279090 16 1 0 0.453324 0.950630 1.459361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.092630 0.000000 3 C 2.867176 1.382274 0.000000 4 C 2.825881 2.925032 2.145581 0.000000 5 C 2.428132 3.048646 2.739758 1.377206 0.000000 6 C 1.382648 2.702888 3.067262 2.426040 1.410940 7 H 1.082761 2.552495 3.650470 3.902605 3.408957 8 H 2.357717 1.083499 2.149382 3.636885 3.894690 9 H 3.475389 2.145979 1.082364 2.390665 3.391603 10 H 2.677359 2.939461 2.339899 1.084526 2.164263 11 H 3.390813 3.880073 3.468934 2.144121 1.090311 12 H 2.146089 3.418358 3.923939 3.392130 2.153719 13 H 3.895977 3.689443 2.593517 1.082023 2.144631 14 H 3.575318 2.154193 1.081675 2.379897 2.799356 15 H 2.383582 1.084713 2.144947 3.551431 3.285468 16 H 1.086135 2.329868 2.840070 2.660693 2.761797 6 7 8 9 10 6 C 0.000000 7 H 2.147555 0.000000 8 H 3.381654 2.532054 0.000000 9 H 3.843039 4.278096 2.490504 0.000000 10 H 2.767519 3.714029 3.340307 2.236468 0.000000 11 H 2.151771 4.274898 4.824504 4.169440 3.100496 12 H 1.089519 2.480290 4.108698 4.806242 3.840453 13 H 3.406474 4.966161 4.431196 2.622994 1.807580 14 H 3.392581 4.366244 3.078777 1.817950 2.959892 15 H 2.729933 2.572394 1.818076 3.088237 3.785653 16 H 2.160298 1.811134 2.311724 3.104560 2.104117 11 12 13 14 15 11 H 0.000000 12 H 2.442695 0.000000 13 H 2.482320 4.277640 0.000000 14 H 3.200205 4.085606 2.503682 0.000000 15 H 3.919328 3.109585 4.303038 2.494405 0.000000 16 H 3.836443 3.095190 3.694424 3.734592 3.009525 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.209048 -1.425679 0.526395 2 6 0 1.508771 -0.547256 -0.283897 3 6 0 1.395252 0.829047 -0.224024 4 6 0 -0.551884 1.379090 0.489861 5 6 0 -1.330486 0.562966 -0.300340 6 6 0 -1.178234 -0.839326 -0.266437 7 1 0 0.010244 -2.482500 0.440310 8 1 0 2.121958 -1.085420 0.429091 9 1 0 1.836491 1.383142 0.594389 10 1 0 -0.198697 1.079651 1.470571 11 1 0 -1.963074 0.992715 -1.077467 12 1 0 -1.712245 -1.435995 -1.005268 13 1 0 -0.546161 2.451491 0.345995 14 1 0 1.208444 1.418916 -1.111254 15 1 0 1.367636 -1.067802 -1.225021 16 1 0 0.069180 -1.007260 1.489309 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3955346 3.8541060 2.4487159 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.9633533155 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\Exercise 1\TS_TSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996696 -0.005493 -0.001001 0.081031 Ang= -9.32 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) = 0.113107373048 A.U. after 15 cycles NFock= 14 Conv=0.48D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001824674 -0.001563392 -0.000233452 2 6 -0.001300531 -0.001175867 -0.001161641 3 6 0.000299704 0.001190024 0.000929103 4 6 -0.001429271 -0.000579234 -0.000441670 5 6 0.000698343 -0.000228600 0.000948598 6 6 -0.001179148 0.002289787 0.000351093 7 1 -0.000278336 -0.000135151 -0.000128582 8 1 0.001075991 -0.000448799 0.000652179 9 1 -0.000834608 0.000070826 -0.000470743 10 1 0.000761944 0.000534898 -0.000364752 11 1 -0.000233815 -0.000029561 0.000100264 12 1 -0.000083776 0.000019557 -0.000062966 13 1 0.000168721 -0.000124270 0.000146285 14 1 0.001089289 -0.000010134 -0.000142893 15 1 -0.000393613 0.000169077 0.000175268 16 1 -0.000185570 0.000020839 -0.000296092 ------------------------------------------------------------------- Cartesian Forces: Max 0.002289787 RMS 0.000775894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002131601 RMS 0.000438128 Search for a saddle point. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.45229 0.00235 0.00936 0.01191 0.01936 Eigenvalues --- 0.02105 0.02717 0.03034 0.03337 0.03392 Eigenvalues --- 0.04054 0.04458 0.05854 0.06770 0.07554 Eigenvalues --- 0.07848 0.09108 0.09443 0.11038 0.11262 Eigenvalues --- 0.11377 0.11630 0.12558 0.14717 0.16483 Eigenvalues --- 0.20933 0.25436 0.25709 0.25750 0.26435 Eigenvalues --- 0.26552 0.26758 0.27413 0.27630 0.27819 Eigenvalues --- 0.28618 0.31839 0.45580 0.54361 0.62615 Eigenvalues --- 0.75644 0.87515 Eigenvectors required to have negative eigenvalues: R7 R4 R1 A19 A13 1 -0.44497 0.27778 0.24398 -0.23540 -0.22851 D20 A15 D3 A7 D28 1 -0.22454 0.21347 0.21052 -0.17845 -0.17176 RFO step: Lambda0=4.680980800D-06 Lambda=-7.41704703D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06928677 RMS(Int)= 0.00231420 Iteration 2 RMS(Cart)= 0.00348190 RMS(Int)= 0.00024780 Iteration 3 RMS(Cart)= 0.00000784 RMS(Int)= 0.00024778 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024778 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61283 -0.00213 0.00000 -0.01524 -0.01524 2.59759 R2 2.04612 -0.00020 0.00000 -0.00309 -0.00309 2.04303 R3 2.05250 -0.00019 0.00000 -0.00261 -0.00261 2.04989 R4 2.61212 -0.00155 0.00000 -0.00220 -0.00220 2.60992 R5 2.04752 -0.00017 0.00000 -0.00279 -0.00279 2.04473 R6 2.04981 -0.00024 0.00000 -0.00548 -0.00548 2.04433 R7 4.05456 -0.00009 0.00000 -0.11022 -0.11022 3.94434 R8 2.04537 0.00014 0.00000 0.00324 0.00324 2.04861 R9 2.04407 -0.00002 0.00000 0.00541 0.00541 2.04948 R10 2.60254 0.00012 0.00000 0.01191 0.01191 2.61445 R11 2.04946 -0.00020 0.00000 0.00211 0.00211 2.05157 R12 2.04473 0.00000 0.00000 0.00001 0.00001 2.04473 R13 2.66629 0.00062 0.00000 -0.00038 -0.00038 2.66591 R14 2.06039 -0.00012 0.00000 -0.00192 -0.00192 2.05846 R15 2.05889 -0.00001 0.00000 0.00090 0.00090 2.05980 A1 2.10633 0.00010 0.00000 0.01028 0.00981 2.11614 A2 2.12299 0.00007 0.00000 0.00643 0.00596 2.12895 A3 1.97644 0.00001 0.00000 0.00395 0.00345 1.97990 A4 2.10891 0.00018 0.00000 0.00356 0.00306 2.11197 A5 2.09985 0.00013 0.00000 0.01158 0.01107 2.11092 A6 1.98910 -0.00008 0.00000 0.00740 0.00686 1.99596 A7 1.92218 -0.00061 0.00000 -0.00545 -0.00537 1.91681 A8 2.10481 0.00019 0.00000 0.00029 0.00001 2.10482 A9 2.11955 -0.00023 0.00000 -0.02037 -0.02067 2.09888 A10 1.55793 0.00048 0.00000 0.02416 0.02418 1.58211 A11 1.54718 0.00007 0.00000 0.03481 0.03493 1.58210 A12 1.99483 0.00009 0.00000 0.00077 -0.00017 1.99466 A13 1.74186 -0.00008 0.00000 0.00436 0.00459 1.74645 A14 1.50530 0.00008 0.00000 0.03226 0.03252 1.53782 A15 1.77730 0.00015 0.00000 0.01436 0.01442 1.79173 A16 2.14045 -0.00047 0.00000 -0.02792 -0.02842 2.11203 A17 2.11067 0.00009 0.00000 -0.00775 -0.00811 2.10256 A18 1.97377 0.00031 0.00000 0.01753 0.01676 1.99053 A19 2.11083 0.00042 0.00000 0.00266 0.00265 2.11349 A20 2.09832 -0.00049 0.00000 -0.01080 -0.01080 2.08752 A21 2.06175 0.00004 0.00000 0.00753 0.00752 2.06928 A22 2.10703 0.00011 0.00000 -0.00124 -0.00131 2.10572 A23 2.09459 0.00000 0.00000 0.00698 0.00692 2.10151 A24 2.06588 -0.00007 0.00000 -0.00219 -0.00226 2.06361 D1 -2.97697 0.00011 0.00000 0.02210 0.02214 -2.95483 D2 -0.02786 0.00035 0.00000 0.04342 0.04352 0.01566 D3 0.60512 -0.00038 0.00000 -0.03468 -0.03478 0.57033 D4 -2.72896 -0.00013 0.00000 -0.01336 -0.01341 -2.74237 D5 -1.88031 0.00054 0.00000 0.13931 0.13932 -1.74099 D6 -0.10728 0.00082 0.00000 0.16626 0.16625 0.05896 D7 2.63618 0.00099 0.00000 0.10890 0.10907 2.74525 D8 1.71927 -0.00003 0.00000 0.08030 0.08020 1.79947 D9 -2.79088 0.00025 0.00000 0.10726 0.10713 -2.68375 D10 -0.04742 0.00042 0.00000 0.04989 0.04996 0.00253 D11 -0.82609 0.00027 0.00000 -0.09540 -0.09548 -0.92157 D12 1.31179 -0.00020 0.00000 -0.11836 -0.11843 1.19336 D13 -3.00237 0.00014 0.00000 -0.09376 -0.09367 -3.09604 D14 -2.96429 0.00000 0.00000 -0.10483 -0.10468 -3.06897 D15 -0.82641 -0.00047 0.00000 -0.12778 -0.12763 -0.95404 D16 1.14262 -0.00013 0.00000 -0.10318 -0.10287 1.03975 D17 1.32356 -0.00008 0.00000 -0.10397 -0.10421 1.21935 D18 -2.82174 -0.00055 0.00000 -0.12692 -0.12716 -2.94890 D19 -0.85271 -0.00021 0.00000 -0.10232 -0.10240 -0.95511 D20 1.03394 -0.00009 0.00000 0.01079 0.01067 1.04461 D21 -1.93681 0.00010 0.00000 0.01431 0.01418 -1.92263 D22 -0.56864 -0.00005 0.00000 -0.02545 -0.02522 -0.59386 D23 2.74380 0.00015 0.00000 -0.02193 -0.02172 2.72208 D24 2.95815 0.00008 0.00000 0.02844 0.02834 2.98649 D25 -0.01260 0.00028 0.00000 0.03196 0.03185 0.01925 D26 -0.04118 0.00058 0.00000 0.05849 0.05847 0.01729 D27 -2.99339 0.00033 0.00000 0.03652 0.03656 -2.95683 D28 2.93306 0.00034 0.00000 0.05330 0.05326 2.98632 D29 -0.01915 0.00009 0.00000 0.03133 0.03134 0.01219 Item Value Threshold Converged? Maximum Force 0.002132 0.000450 NO RMS Force 0.000438 0.000300 NO Maximum Displacement 0.212909 0.001800 NO RMS Displacement 0.069315 0.001200 NO Predicted change in Energy=-4.503970D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.948823 1.139952 0.475128 2 6 0 -1.041590 1.213157 -0.286475 3 6 0 -1.609995 -0.045229 -0.257497 4 6 0 -0.260437 -1.412971 0.557740 5 6 0 0.842767 -1.169365 -0.240815 6 6 0 1.439487 0.108049 -0.289013 7 1 0 1.281760 2.157343 0.323806 8 1 0 -1.275862 1.948203 0.472205 9 1 0 -2.344722 -0.301583 0.497280 10 1 0 -0.382255 -0.909779 1.511981 11 1 0 1.160602 -1.920223 -0.963137 12 1 0 2.189371 0.298296 -1.056848 13 1 0 -0.796863 -2.349567 0.481479 14 1 0 -1.678421 -0.634996 -1.165087 15 1 0 -0.659759 1.630018 -1.208837 16 1 0 0.504626 0.971839 1.450383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.132402 0.000000 3 C 2.913578 1.381108 0.000000 4 C 2.826048 2.866958 2.087256 0.000000 5 C 2.420076 3.037976 2.698148 1.383507 0.000000 6 C 1.374585 2.716065 3.053494 2.433153 1.410739 7 H 1.081124 2.581063 3.681234 3.896183 3.402719 8 H 2.366960 1.082022 2.148926 3.512250 3.836173 9 H 3.595268 2.146360 1.084080 2.362855 3.384955 10 H 2.654850 2.859375 2.320742 1.085643 2.154149 11 H 3.387939 3.889164 3.419026 2.142364 1.089292 12 H 2.143431 3.445222 3.897712 3.396600 2.152506 13 H 3.901820 3.652759 2.552889 1.082026 2.145454 14 H 3.569755 2.143171 1.084540 2.363060 2.737922 15 H 2.379797 1.081813 2.148127 3.541191 3.321325 16 H 1.084756 2.337883 2.902224 2.658844 2.749408 6 7 8 9 10 6 C 0.000000 7 H 2.144768 0.000000 8 H 3.367305 2.570446 0.000000 9 H 3.886681 4.384949 2.490909 0.000000 10 H 2.756501 3.686182 3.169815 2.291462 0.000000 11 H 2.155484 4.277552 4.791794 4.127967 3.086684 12 H 1.089997 2.487171 4.131349 4.830442 3.830352 13 H 3.410982 4.965659 4.324391 2.567169 1.818468 14 H 3.322796 4.333201 3.084753 1.821698 2.987013 15 H 2.751236 2.529143 1.818441 3.079126 3.732349 16 H 2.155364 1.810672 2.253943 3.263249 2.081066 11 12 13 14 15 11 H 0.000000 12 H 2.447238 0.000000 13 H 2.470409 4.277292 0.000000 14 H 3.122922 3.980272 2.535365 0.000000 15 H 3.997286 3.148671 4.325860 2.483924 0.000000 16 H 3.823534 3.094872 3.696537 3.766736 2.976650 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.599610 -1.348469 0.504569 2 6 0 1.340009 -0.885060 -0.250594 3 6 0 1.535048 0.482189 -0.257577 4 6 0 -0.150274 1.441612 0.514326 5 6 0 -1.133811 0.878094 -0.278893 6 6 0 -1.350547 -0.515848 -0.290616 7 1 0 -0.634410 -2.422131 0.382630 8 1 0 1.762078 -1.504329 0.529878 9 1 0 2.161604 0.954019 0.490775 10 1 0 0.097233 1.018994 1.483219 11 1 0 -1.640903 1.490258 -1.023654 12 1 0 -2.009944 -0.928805 -1.054000 13 1 0 0.104758 2.488120 0.411568 14 1 0 1.445656 1.042238 -1.182012 15 1 0 1.098768 -1.417255 -1.161028 16 1 0 -0.229719 -1.036213 1.475328 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3983574 3.8854871 2.4621595 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1390467168 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\Exercise 1\TS_TSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991969 -0.004662 -0.000159 0.126393 Ang= -14.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.113000060570 A.U. after 15 cycles NFock= 14 Conv=0.61D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003258291 0.003642755 0.001438042 2 6 0.001613293 0.001966053 0.001174583 3 6 -0.000635660 -0.001746287 -0.000353316 4 6 0.002286351 0.002025615 -0.001070918 5 6 -0.000071245 -0.001675856 0.000464899 6 6 0.001715841 -0.004896066 -0.001872012 7 1 0.000599607 0.000281914 0.000288402 8 1 -0.001032932 0.000478447 -0.000331240 9 1 0.000592199 -0.000507075 -0.000029015 10 1 -0.000720604 -0.000595190 0.000591815 11 1 0.000223727 0.000350188 -0.000611452 12 1 -0.000139212 0.000165475 -0.000139785 13 1 -0.000600529 0.000392745 0.000383243 14 1 -0.000731197 0.000075357 0.000063650 15 1 0.000054189 0.000075657 -0.000470689 16 1 0.000104462 -0.000033733 0.000473790 ------------------------------------------------------------------- Cartesian Forces: Max 0.004896066 RMS 0.001349022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005055794 RMS 0.000871117 Search for a saddle point. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.45037 0.00345 0.00886 0.01239 0.01735 Eigenvalues --- 0.02026 0.02678 0.03134 0.03282 0.03532 Eigenvalues --- 0.04014 0.04591 0.05780 0.06823 0.07538 Eigenvalues --- 0.07853 0.09133 0.09493 0.11046 0.11293 Eigenvalues --- 0.11382 0.11606 0.12582 0.14736 0.16590 Eigenvalues --- 0.21025 0.25431 0.25710 0.25753 0.26440 Eigenvalues --- 0.26552 0.26776 0.27418 0.27636 0.27822 Eigenvalues --- 0.28622 0.31910 0.45608 0.54527 0.62814 Eigenvalues --- 0.76483 0.87618 Eigenvectors required to have negative eigenvalues: R7 R4 R1 A19 A13 1 -0.44250 0.27854 0.24850 -0.23486 -0.22730 D20 A15 D3 D28 A7 1 -0.22689 0.21056 0.20989 -0.18688 -0.17594 RFO step: Lambda0=1.205929717D-05 Lambda=-2.76139426D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01708308 RMS(Int)= 0.00016550 Iteration 2 RMS(Cart)= 0.00020625 RMS(Int)= 0.00005731 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00005731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59759 0.00506 0.00000 0.00962 0.00962 2.60721 R2 2.04303 0.00041 0.00000 0.00150 0.00150 2.04453 R3 2.04989 0.00039 0.00000 0.00135 0.00135 2.05124 R4 2.60992 0.00255 0.00000 0.00024 0.00024 2.61016 R5 2.04473 0.00032 0.00000 0.00151 0.00151 2.04623 R6 2.04433 0.00045 0.00000 0.00274 0.00274 2.04707 R7 3.94434 0.00029 0.00000 0.05079 0.05079 3.99513 R8 2.04861 -0.00030 0.00000 -0.00252 -0.00252 2.04610 R9 2.04948 -0.00005 0.00000 -0.00187 -0.00187 2.04762 R10 2.61445 -0.00106 0.00000 -0.00747 -0.00747 2.60698 R11 2.05157 0.00033 0.00000 -0.00020 -0.00020 2.05137 R12 2.04473 -0.00007 0.00000 -0.00016 -0.00016 2.04457 R13 2.66591 -0.00118 0.00000 0.00091 0.00091 2.66682 R14 2.05846 0.00023 0.00000 0.00073 0.00073 2.05919 R15 2.05980 0.00003 0.00000 -0.00068 -0.00068 2.05912 A1 2.11614 -0.00016 0.00000 -0.00498 -0.00510 2.11104 A2 2.12895 -0.00004 0.00000 -0.00321 -0.00334 2.12561 A3 1.97990 -0.00003 0.00000 -0.00111 -0.00124 1.97865 A4 2.11197 -0.00022 0.00000 -0.00138 -0.00148 2.11049 A5 2.11092 -0.00018 0.00000 -0.00457 -0.00467 2.10625 A6 1.99596 0.00014 0.00000 -0.00297 -0.00309 1.99288 A7 1.91681 0.00153 0.00000 0.00113 0.00116 1.91797 A8 2.10482 -0.00009 0.00000 0.00690 0.00682 2.11163 A9 2.09888 0.00012 0.00000 0.00598 0.00591 2.10479 A10 1.58211 -0.00097 0.00000 -0.01505 -0.01502 1.56709 A11 1.58210 -0.00036 0.00000 -0.01241 -0.01239 1.56972 A12 1.99466 -0.00019 0.00000 -0.00215 -0.00236 1.99231 A13 1.74645 0.00126 0.00000 0.00024 0.00028 1.74673 A14 1.53782 -0.00044 0.00000 -0.01375 -0.01372 1.52410 A15 1.79173 -0.00081 0.00000 -0.00967 -0.00965 1.78207 A16 2.11203 0.00062 0.00000 0.01225 0.01217 2.12421 A17 2.10256 -0.00016 0.00000 0.00767 0.00761 2.11016 A18 1.99053 -0.00049 0.00000 -0.01068 -0.01087 1.97966 A19 2.11349 -0.00159 0.00000 -0.00651 -0.00652 2.10697 A20 2.08752 0.00141 0.00000 0.00929 0.00927 2.09680 A21 2.06928 0.00013 0.00000 -0.00409 -0.00410 2.06518 A22 2.10572 -0.00023 0.00000 0.00109 0.00107 2.10679 A23 2.10151 -0.00007 0.00000 -0.00548 -0.00550 2.09601 A24 2.06361 0.00024 0.00000 0.00258 0.00256 2.06617 D1 -2.95483 -0.00033 0.00000 -0.01457 -0.01456 -2.96939 D2 0.01566 -0.00069 0.00000 -0.02671 -0.02668 -0.01102 D3 0.57033 0.00043 0.00000 0.01514 0.01511 0.58544 D4 -2.74237 0.00007 0.00000 0.00300 0.00299 -2.73937 D5 -1.74099 -0.00038 0.00000 -0.03973 -0.03971 -1.78071 D6 0.05896 -0.00060 0.00000 -0.05452 -0.05454 0.00443 D7 2.74525 -0.00104 0.00000 -0.02785 -0.02782 2.71743 D8 1.79947 0.00035 0.00000 -0.01256 -0.01257 1.78690 D9 -2.68375 0.00013 0.00000 -0.02736 -0.02739 -2.71115 D10 0.00253 -0.00031 0.00000 -0.00069 -0.00067 0.00186 D11 -0.92157 -0.00049 0.00000 0.01645 0.01645 -0.90512 D12 1.19336 0.00014 0.00000 0.02636 0.02633 1.21969 D13 -3.09604 -0.00052 0.00000 0.01158 0.01162 -3.08442 D14 -3.06897 -0.00035 0.00000 0.01523 0.01526 -3.05372 D15 -0.95404 0.00028 0.00000 0.02513 0.02514 -0.92890 D16 1.03975 -0.00038 0.00000 0.01035 0.01043 1.05018 D17 1.21935 -0.00014 0.00000 0.01785 0.01781 1.23716 D18 -2.94890 0.00049 0.00000 0.02776 0.02769 -2.92122 D19 -0.95511 -0.00016 0.00000 0.01298 0.01298 -0.94214 D20 1.04461 -0.00010 0.00000 -0.00686 -0.00689 1.03772 D21 -1.92263 0.00021 0.00000 0.00232 0.00232 -1.92032 D22 -0.59386 -0.00049 0.00000 0.00663 0.00666 -0.58720 D23 2.72208 -0.00019 0.00000 0.01581 0.01586 2.73794 D24 2.98649 -0.00028 0.00000 -0.01541 -0.01544 2.97105 D25 0.01925 0.00002 0.00000 -0.00623 -0.00624 0.01301 D26 0.01729 -0.00040 0.00000 -0.01557 -0.01561 0.00169 D27 -2.95683 -0.00002 0.00000 -0.00291 -0.00292 -2.95975 D28 2.98632 -0.00058 0.00000 -0.02334 -0.02333 2.96298 D29 0.01219 -0.00019 0.00000 -0.01069 -0.01065 0.00154 Item Value Threshold Converged? Maximum Force 0.005056 0.000450 NO RMS Force 0.000871 0.000300 NO Maximum Displacement 0.049045 0.001800 NO RMS Displacement 0.017135 0.001200 NO Predicted change in Energy=-1.343038D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.931823 1.135932 0.475883 2 6 0 -1.035868 1.223111 -0.293721 3 6 0 -1.613393 -0.030878 -0.251419 4 6 0 -0.245862 -1.425714 0.557193 5 6 0 0.851175 -1.179569 -0.242237 6 6 0 1.439879 0.102324 -0.283748 7 1 0 1.273830 2.152294 0.332388 8 1 0 -1.281618 1.974157 0.446574 9 1 0 -2.327593 -0.289951 0.520036 10 1 0 -0.379636 -0.926627 1.511870 11 1 0 1.170191 -1.919047 -0.976263 12 1 0 2.189293 0.303619 -1.048712 13 1 0 -0.794881 -2.354531 0.476721 14 1 0 -1.693436 -0.631777 -1.149527 15 1 0 -0.655932 1.625518 -1.224943 16 1 0 0.489562 0.964279 1.452197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.114639 0.000000 3 C 2.892842 1.381236 0.000000 4 C 2.820565 2.892134 2.114133 0.000000 5 C 2.425643 3.055560 2.719130 1.379553 0.000000 6 C 1.379677 2.717644 3.056347 2.425656 1.411221 7 H 1.081920 2.567119 3.666487 3.893860 3.407366 8 H 2.367023 1.082821 2.148822 3.555861 3.869011 9 H 3.557932 2.149444 1.082748 2.371696 3.387779 10 H 2.654683 2.883084 2.331031 1.085538 2.157722 11 H 3.390936 3.899450 3.440773 2.144777 1.089676 12 H 2.144380 3.437606 3.899741 3.391091 2.154253 13 H 3.894206 3.667585 2.568951 1.081942 2.146378 14 H 3.557911 2.146021 1.083552 2.374594 2.756500 15 H 2.377702 1.083262 2.146656 3.557272 3.332506 16 H 1.085472 2.332844 2.883585 2.655927 2.756438 6 7 8 9 10 6 C 0.000000 7 H 2.146992 0.000000 8 H 3.382850 2.564192 0.000000 9 H 3.872182 4.355459 2.495124 0.000000 10 H 2.755652 3.688479 3.219157 2.276758 0.000000 11 H 2.153659 4.277748 4.815897 4.138521 3.094780 12 H 1.089637 2.482561 4.132045 4.818252 3.830075 13 H 3.407141 4.961035 4.356072 2.571687 1.811870 14 H 3.332587 4.330333 3.083508 1.818362 2.982623 15 H 2.756518 2.535104 1.818516 3.083573 3.752323 16 H 2.158605 1.811196 2.273370 3.221549 2.081968 11 12 13 14 15 11 H 0.000000 12 H 2.446234 0.000000 13 H 2.482401 4.277616 0.000000 14 H 3.144430 3.995085 2.533765 0.000000 15 H 3.995060 3.142257 4.330792 2.485454 0.000000 16 H 3.830697 3.095174 3.689966 3.752578 2.986046 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.381302 -1.409665 0.509384 2 6 0 1.455431 -0.692554 -0.254725 3 6 0 1.458423 0.688677 -0.252791 4 6 0 -0.377009 1.410896 0.508229 5 6 0 -1.260465 0.707268 -0.283969 6 6 0 -1.262029 -0.703952 -0.284213 7 1 0 -0.267485 -2.479885 0.398809 8 1 0 1.980410 -1.251194 0.510010 9 1 0 1.988801 1.243916 0.510591 10 1 0 -0.061775 1.040916 1.478865 11 1 0 -1.847346 1.225088 -1.042143 12 1 0 -1.848551 -1.221146 -1.043036 13 1 0 -0.262902 2.481148 0.398054 14 1 0 1.294441 1.241820 -1.169975 15 1 0 1.290949 -1.243630 -1.172722 16 1 0 -0.064838 -1.041049 1.480065 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4013489 3.8648974 2.4544772 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0470684702 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\Exercise 1\TS_TSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997321 0.001950 0.000008 -0.073124 Ang= 8.39 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) = 0.112862970655 A.U. after 15 cycles NFock= 14 Conv=0.18D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016879 0.000110731 0.000015840 2 6 0.000184488 0.000472400 0.000183797 3 6 -0.000145758 -0.000556823 -0.000371889 4 6 -0.000017606 -0.000114057 0.000335157 5 6 0.000193897 0.000222574 -0.000346337 6 6 -0.000117010 -0.000060747 -0.000017277 7 1 0.000081078 0.000007718 0.000049822 8 1 -0.000130006 0.000042372 -0.000024418 9 1 0.000137660 0.000008713 0.000114763 10 1 -0.000091351 -0.000027556 0.000053432 11 1 0.000015590 -0.000006643 -0.000010984 12 1 0.000040413 -0.000100877 -0.000016371 13 1 -0.000089065 0.000037916 0.000053646 14 1 -0.000092986 0.000022793 -0.000008725 15 1 0.000050800 -0.000022932 -0.000039376 16 1 -0.000003264 -0.000035583 0.000028919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000556823 RMS 0.000160539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000486874 RMS 0.000108651 Search for a saddle point. Step number 14 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.45005 0.00223 0.01080 0.01362 0.01876 Eigenvalues --- 0.01941 0.02685 0.03151 0.03259 0.03546 Eigenvalues --- 0.04014 0.04597 0.05167 0.06727 0.07579 Eigenvalues --- 0.07802 0.09131 0.09557 0.11067 0.11239 Eigenvalues --- 0.11395 0.11701 0.12551 0.14727 0.16563 Eigenvalues --- 0.21006 0.25488 0.25711 0.25752 0.26436 Eigenvalues --- 0.26551 0.26770 0.27414 0.27636 0.27823 Eigenvalues --- 0.28614 0.31951 0.45628 0.54542 0.62733 Eigenvalues --- 0.76978 0.87540 Eigenvectors required to have negative eigenvalues: R7 R4 R1 A19 D20 1 -0.44843 0.27878 0.24719 -0.23612 -0.22605 A13 A15 D3 A7 D28 1 -0.22351 0.20942 0.20475 -0.17852 -0.17805 RFO step: Lambda0=1.048891801D-08 Lambda=-5.75926682D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00271432 RMS(Int)= 0.00000505 Iteration 2 RMS(Cart)= 0.00000519 RMS(Int)= 0.00000083 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60721 0.00009 0.00000 -0.00007 -0.00007 2.60714 R2 2.04453 0.00003 0.00000 0.00008 0.00008 2.04461 R3 2.05124 0.00003 0.00000 0.00022 0.00022 2.05147 R4 2.61016 0.00049 0.00000 0.00148 0.00148 2.61164 R5 2.04623 0.00004 0.00000 0.00004 0.00004 2.04627 R6 2.04707 0.00004 0.00000 0.00018 0.00018 2.04725 R7 3.99513 0.00003 0.00000 0.00293 0.00293 3.99807 R8 2.04610 -0.00001 0.00000 0.00011 0.00011 2.04621 R9 2.04762 0.00000 0.00000 -0.00058 -0.00058 2.04704 R10 2.60698 0.00035 0.00000 0.00073 0.00073 2.60771 R11 2.05137 0.00005 0.00000 -0.00005 -0.00005 2.05131 R12 2.04457 0.00001 0.00000 -0.00009 -0.00009 2.04448 R13 2.66682 -0.00008 0.00000 -0.00036 -0.00036 2.66647 R14 2.05919 0.00002 0.00000 0.00008 0.00008 2.05927 R15 2.05912 0.00002 0.00000 0.00013 0.00013 2.05924 A1 2.11104 -0.00001 0.00000 -0.00003 -0.00003 2.11101 A2 2.12561 -0.00005 0.00000 -0.00056 -0.00057 2.12504 A3 1.97865 0.00002 0.00000 -0.00017 -0.00017 1.97848 A4 2.11049 -0.00005 0.00000 -0.00065 -0.00065 2.10984 A5 2.10625 -0.00001 0.00000 -0.00078 -0.00078 2.10547 A6 1.99288 0.00004 0.00000 0.00031 0.00031 1.99318 A7 1.91797 0.00019 0.00000 -0.00019 -0.00019 1.91778 A8 2.11163 -0.00009 0.00000 -0.00213 -0.00213 2.10950 A9 2.10479 0.00005 0.00000 0.00155 0.00155 2.10634 A10 1.56709 -0.00014 0.00000 -0.00223 -0.00224 1.56485 A11 1.56972 -0.00003 0.00000 0.00068 0.00068 1.57039 A12 1.99231 0.00003 0.00000 0.00138 0.00138 1.99369 A13 1.74673 -0.00004 0.00000 -0.00223 -0.00223 1.74449 A14 1.52410 0.00010 0.00000 -0.00056 -0.00055 1.52355 A15 1.78207 -0.00013 0.00000 0.00018 0.00018 1.78225 A16 2.12421 0.00007 0.00000 0.00113 0.00112 2.12533 A17 2.11016 0.00003 0.00000 0.00064 0.00064 2.11081 A18 1.97966 -0.00007 0.00000 -0.00070 -0.00070 1.97896 A19 2.10697 0.00019 0.00000 0.00062 0.00062 2.10758 A20 2.09680 -0.00009 0.00000 -0.00069 -0.00069 2.09610 A21 2.06518 -0.00008 0.00000 0.00030 0.00030 2.06548 A22 2.10679 0.00017 0.00000 0.00021 0.00021 2.10700 A23 2.09601 0.00003 0.00000 0.00117 0.00117 2.09718 A24 2.06617 -0.00018 0.00000 -0.00110 -0.00110 2.06507 D1 -2.96939 -0.00014 0.00000 -0.00250 -0.00250 -2.97190 D2 -0.01102 -0.00003 0.00000 -0.00089 -0.00089 -0.01191 D3 0.58544 -0.00005 0.00000 -0.00024 -0.00024 0.58520 D4 -2.73937 0.00006 0.00000 0.00137 0.00138 -2.73800 D5 -1.78071 -0.00001 0.00000 -0.00487 -0.00487 -1.78558 D6 0.00443 -0.00010 0.00000 -0.00890 -0.00890 -0.00447 D7 2.71743 -0.00013 0.00000 -0.00637 -0.00637 2.71106 D8 1.78690 0.00005 0.00000 -0.00184 -0.00184 1.78506 D9 -2.71115 -0.00004 0.00000 -0.00587 -0.00587 -2.71702 D10 0.00186 -0.00007 0.00000 -0.00334 -0.00334 -0.00148 D11 -0.90512 -0.00012 0.00000 0.00194 0.00194 -0.90318 D12 1.21969 -0.00003 0.00000 0.00286 0.00286 1.22256 D13 -3.08442 -0.00009 0.00000 0.00204 0.00204 -3.08238 D14 -3.05372 -0.00001 0.00000 0.00526 0.00526 -3.04845 D15 -0.92890 0.00008 0.00000 0.00618 0.00618 -0.92272 D16 1.05018 0.00002 0.00000 0.00536 0.00536 1.05553 D17 1.23716 -0.00003 0.00000 0.00387 0.00387 1.24103 D18 -2.92122 0.00005 0.00000 0.00480 0.00480 -2.91642 D19 -0.94214 -0.00001 0.00000 0.00397 0.00397 -0.93817 D20 1.03772 0.00021 0.00000 0.00163 0.00163 1.03935 D21 -1.92032 0.00013 0.00000 0.00018 0.00018 -1.92014 D22 -0.58720 0.00010 0.00000 0.00346 0.00346 -0.58374 D23 2.73794 0.00002 0.00000 0.00201 0.00201 2.73996 D24 2.97105 0.00004 0.00000 0.00054 0.00054 2.97159 D25 0.01301 -0.00004 0.00000 -0.00091 -0.00091 0.01211 D26 0.00169 0.00006 0.00000 -0.00252 -0.00253 -0.00084 D27 -2.95975 -0.00007 0.00000 -0.00434 -0.00434 -2.96410 D28 2.96298 0.00013 0.00000 -0.00121 -0.00121 2.96177 D29 0.00154 0.00001 0.00000 -0.00303 -0.00303 -0.00149 Item Value Threshold Converged? Maximum Force 0.000487 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.008181 0.001800 NO RMS Displacement 0.002714 0.001200 NO Predicted change in Energy=-2.874539D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.930936 1.136378 0.476727 2 6 0 -1.034603 1.223218 -0.295413 3 6 0 -1.613570 -0.030913 -0.251403 4 6 0 -0.245147 -1.427087 0.557449 5 6 0 0.850704 -1.178427 -0.243497 6 6 0 1.439209 0.103396 -0.283542 7 1 0 1.274747 2.152528 0.335743 8 1 0 -1.282648 1.976129 0.442245 9 1 0 -2.324163 -0.287806 0.524186 10 1 0 -0.380167 -0.928596 1.512229 11 1 0 1.169086 -1.917065 -0.978710 12 1 0 2.190100 0.303843 -1.047373 13 1 0 -0.793951 -2.355938 0.476564 14 1 0 -1.697151 -0.632953 -1.148052 15 1 0 -0.654015 1.623136 -1.227551 16 1 0 0.488168 0.963300 1.452691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.113547 0.000000 3 C 2.892620 1.382022 0.000000 4 C 2.821532 2.893913 2.115685 0.000000 5 C 2.425590 3.053683 2.718363 1.379941 0.000000 6 C 1.379639 2.715491 3.055902 2.426253 1.411033 7 H 1.081962 2.568087 3.668042 3.895237 3.407432 8 H 2.367768 1.082839 2.149157 3.559714 3.869452 9 H 3.553340 2.148930 1.082808 2.370944 3.385605 10 H 2.656196 2.885508 2.331848 1.085509 2.158711 11 H 3.390948 3.896731 3.439436 2.144742 1.089720 12 H 2.145108 3.436481 3.900454 3.391461 2.153445 13 H 3.895062 3.669362 2.570496 1.081893 2.147070 14 H 3.560516 2.147402 1.083245 2.376488 2.758138 15 H 2.377722 1.083357 2.146972 3.557704 3.328858 16 H 1.085590 2.332864 2.882654 2.655778 2.755990 6 7 8 9 10 6 C 0.000000 7 H 2.146975 0.000000 8 H 3.382663 2.565683 0.000000 9 H 3.868906 4.352344 2.493365 0.000000 10 H 2.756797 3.690011 3.224402 2.272875 0.000000 11 H 2.153714 4.277912 4.815296 4.137145 3.095486 12 H 1.089704 2.483649 4.132249 4.816474 3.831024 13 H 3.407798 4.962419 4.359680 2.573128 1.811388 14 H 3.335617 4.335058 3.083532 1.818970 2.983110 15 H 2.753607 2.538556 1.818791 3.083776 3.754027 16 H 2.158337 1.811226 2.276535 3.215057 2.082503 11 12 13 14 15 11 H 0.000000 12 H 2.445325 0.000000 13 H 2.482729 4.278011 0.000000 14 H 3.145303 3.999805 2.534526 0.000000 15 H 3.989817 3.140380 4.330891 2.486843 0.000000 16 H 3.830386 3.095444 3.689715 3.753332 2.987249 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.378275 -1.410114 0.510436 2 6 0 1.455462 -0.690764 -0.255740 3 6 0 1.457440 0.691252 -0.252233 4 6 0 -0.380761 1.411416 0.508363 5 6 0 -1.260689 0.704449 -0.285463 6 6 0 -1.259834 -0.706583 -0.284109 7 1 0 -0.264456 -2.480645 0.402498 8 1 0 1.984022 -1.249291 0.506633 9 1 0 1.984258 1.244059 0.515452 10 1 0 -0.064337 1.043105 1.479214 11 1 0 -1.847236 1.220710 -1.045020 12 1 0 -1.847003 -1.224614 -1.041955 13 1 0 -0.268561 2.481770 0.397705 14 1 0 1.295551 1.246598 -1.168094 15 1 0 1.290531 -1.240231 -1.174732 16 1 0 -0.062829 -1.039397 1.480780 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3980718 3.8665123 2.4550202 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0416782954 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\Exercise 1\TS_TSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000110 0.000113 -0.000874 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) = 0.112861127765 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000127488 0.000129580 0.000110743 2 6 -0.000099040 -0.000134095 0.000004057 3 6 0.000200262 0.000121015 0.000056890 4 6 0.000130034 0.000187676 -0.000093455 5 6 -0.000175284 -0.000107726 0.000075049 6 6 0.000100670 -0.000254245 -0.000110026 7 1 -0.000010710 0.000004330 -0.000003033 8 1 0.000011357 -0.000011206 0.000003139 9 1 -0.000010754 -0.000022545 -0.000045187 10 1 0.000035525 -0.000028264 0.000019944 11 1 0.000029475 0.000019729 0.000002907 12 1 -0.000028927 0.000040019 -0.000011732 13 1 -0.000032117 0.000027431 0.000003470 14 1 0.000009395 0.000024410 -0.000011414 15 1 -0.000012221 -0.000000751 0.000002971 16 1 -0.000020176 0.000004641 -0.000004322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254245 RMS 0.000084088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000248665 RMS 0.000068321 Search for a saddle point. Step number 15 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.45099 0.00337 0.01027 0.01289 0.01879 Eigenvalues --- 0.01959 0.02595 0.03119 0.03232 0.03628 Eigenvalues --- 0.04076 0.04614 0.05003 0.06721 0.07550 Eigenvalues --- 0.07782 0.09131 0.09568 0.11082 0.11177 Eigenvalues --- 0.11396 0.11644 0.12553 0.14748 0.16538 Eigenvalues --- 0.21120 0.25504 0.25714 0.25758 0.26439 Eigenvalues --- 0.26553 0.26785 0.27414 0.27638 0.27823 Eigenvalues --- 0.28617 0.31990 0.45649 0.54634 0.62746 Eigenvalues --- 0.77405 0.87567 Eigenvectors required to have negative eigenvalues: R7 R4 R1 A19 A13 1 -0.44795 0.27925 0.24725 -0.23503 -0.22436 D20 A15 D3 D28 A7 1 -0.22149 0.20750 0.20336 -0.18041 -0.17906 RFO step: Lambda0=1.142786588D-07 Lambda=-1.33512931D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00189497 RMS(Int)= 0.00000167 Iteration 2 RMS(Cart)= 0.00000264 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60714 0.00022 0.00000 0.00025 0.00025 2.60739 R2 2.04461 0.00000 0.00000 -0.00004 -0.00004 2.04457 R3 2.05147 0.00000 0.00000 -0.00006 -0.00006 2.05141 R4 2.61164 -0.00017 0.00000 -0.00054 -0.00054 2.61111 R5 2.04627 -0.00001 0.00000 -0.00003 -0.00003 2.04624 R6 2.04725 -0.00001 0.00000 -0.00002 -0.00002 2.04723 R7 3.99807 -0.00008 0.00000 -0.00096 -0.00096 3.99711 R8 2.04621 -0.00002 0.00000 -0.00001 -0.00001 2.04620 R9 2.04704 0.00000 0.00000 0.00013 0.00013 2.04716 R10 2.60771 -0.00025 0.00000 -0.00033 -0.00033 2.60738 R11 2.05131 0.00000 0.00000 0.00004 0.00004 2.05135 R12 2.04448 -0.00001 0.00000 0.00003 0.00003 2.04451 R13 2.66647 -0.00010 0.00000 0.00009 0.00009 2.66656 R14 2.05927 -0.00001 0.00000 -0.00003 -0.00003 2.05924 R15 2.05924 0.00000 0.00000 -0.00007 -0.00007 2.05917 A1 2.11101 0.00001 0.00000 0.00001 0.00001 2.11102 A2 2.12504 0.00001 0.00000 0.00009 0.00009 2.12513 A3 1.97848 -0.00001 0.00000 0.00014 0.00013 1.97862 A4 2.10984 0.00000 0.00000 0.00019 0.00019 2.11003 A5 2.10547 0.00000 0.00000 0.00018 0.00018 2.10565 A6 1.99318 0.00000 0.00000 -0.00002 -0.00002 1.99316 A7 1.91778 0.00003 0.00000 0.00015 0.00015 1.91793 A8 2.10950 0.00001 0.00000 0.00064 0.00064 2.11014 A9 2.10634 -0.00001 0.00000 -0.00032 -0.00032 2.10602 A10 1.56485 -0.00002 0.00000 -0.00039 -0.00039 1.56447 A11 1.57039 0.00001 0.00000 0.00072 0.00072 1.57111 A12 1.99369 -0.00001 0.00000 -0.00056 -0.00056 1.99313 A13 1.74449 -0.00011 0.00000 0.00020 0.00020 1.74470 A14 1.52355 0.00004 0.00000 0.00067 0.00067 1.52422 A15 1.78225 0.00005 0.00000 -0.00039 -0.00039 1.78186 A16 2.12533 0.00001 0.00000 -0.00014 -0.00014 2.12519 A17 2.11081 0.00002 0.00000 0.00008 0.00008 2.11089 A18 1.97896 -0.00001 0.00000 -0.00014 -0.00014 1.97883 A19 2.10758 -0.00023 0.00000 -0.00037 -0.00037 2.10722 A20 2.09610 0.00015 0.00000 0.00045 0.00045 2.09655 A21 2.06548 0.00007 0.00000 -0.00012 -0.00012 2.06535 A22 2.10700 -0.00014 0.00000 -0.00017 -0.00017 2.10684 A23 2.09718 0.00003 0.00000 -0.00026 -0.00026 2.09692 A24 2.06507 0.00010 0.00000 0.00038 0.00038 2.06545 D1 -2.97190 0.00004 0.00000 0.00036 0.00036 -2.97154 D2 -0.01191 -0.00002 0.00000 0.00013 0.00013 -0.01178 D3 0.58520 0.00001 0.00000 -0.00036 -0.00036 0.58484 D4 -2.73800 -0.00004 0.00000 -0.00059 -0.00059 -2.73859 D5 -1.78558 0.00001 0.00000 0.00309 0.00309 -1.78249 D6 -0.00447 0.00002 0.00000 0.00302 0.00302 -0.00145 D7 2.71106 -0.00001 0.00000 0.00223 0.00223 2.71330 D8 1.78506 0.00001 0.00000 0.00212 0.00212 1.78718 D9 -2.71702 0.00002 0.00000 0.00205 0.00205 -2.71497 D10 -0.00148 -0.00001 0.00000 0.00126 0.00126 -0.00022 D11 -0.90318 -0.00002 0.00000 -0.00310 -0.00310 -0.90628 D12 1.22256 -0.00001 0.00000 -0.00311 -0.00311 1.21944 D13 -3.08238 -0.00002 0.00000 -0.00313 -0.00313 -3.08550 D14 -3.04845 -0.00003 0.00000 -0.00366 -0.00366 -3.05212 D15 -0.92272 -0.00002 0.00000 -0.00368 -0.00368 -0.92640 D16 1.05553 -0.00002 0.00000 -0.00369 -0.00369 1.05184 D17 1.24103 -0.00002 0.00000 -0.00310 -0.00310 1.23793 D18 -2.91642 -0.00001 0.00000 -0.00311 -0.00311 -2.91953 D19 -0.93817 -0.00002 0.00000 -0.00313 -0.00313 -0.94129 D20 1.03935 -0.00007 0.00000 0.00002 0.00002 1.03936 D21 -1.92014 -0.00003 0.00000 0.00034 0.00034 -1.91980 D22 -0.58374 -0.00005 0.00000 -0.00088 -0.00088 -0.58463 D23 2.73996 -0.00001 0.00000 -0.00056 -0.00056 2.73939 D24 2.97159 -0.00007 0.00000 -0.00029 -0.00029 2.97130 D25 0.01211 -0.00004 0.00000 0.00003 0.00003 0.01214 D26 -0.00084 -0.00004 0.00000 0.00119 0.00119 0.00035 D27 -2.96410 0.00002 0.00000 0.00148 0.00148 -2.96262 D28 2.96177 -0.00006 0.00000 0.00093 0.00093 2.96271 D29 -0.00149 0.00000 0.00000 0.00122 0.00122 -0.00026 Item Value Threshold Converged? Maximum Force 0.000249 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.005530 0.001800 NO RMS Displacement 0.001895 0.001200 NO Predicted change in Energy=-6.104304D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.931536 1.136167 0.476173 2 6 0 -1.035489 1.223468 -0.294265 3 6 0 -1.613041 -0.031076 -0.252412 4 6 0 -0.245311 -1.426245 0.558019 5 6 0 0.850658 -1.179019 -0.242906 6 6 0 1.439308 0.102757 -0.284093 7 1 0 1.274986 2.152290 0.334287 8 1 0 -1.283633 1.974742 0.445004 9 1 0 -2.324982 -0.289988 0.521259 10 1 0 -0.379813 -0.927024 1.512515 11 1 0 1.169105 -1.918262 -0.977457 12 1 0 2.189448 0.303175 -1.048615 13 1 0 -0.794659 -2.354875 0.478062 14 1 0 -1.694650 -0.632000 -1.150074 15 1 0 -0.655111 1.625470 -1.225580 16 1 0 0.489182 0.963565 1.452376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.114328 0.000000 3 C 2.892778 1.381737 0.000000 4 C 2.820926 2.893398 2.115179 0.000000 5 C 2.425634 3.054855 2.718029 1.379765 0.000000 6 C 1.379773 2.716748 3.055446 2.425890 1.411083 7 H 1.081941 2.568284 3.667697 3.894519 3.407467 8 H 2.368787 1.082823 2.149001 3.557752 3.869707 9 H 3.555399 2.149051 1.082804 2.370119 3.385117 10 H 2.655259 2.884265 2.332069 1.085530 2.158487 11 H 3.391020 3.898392 3.439113 2.144841 1.089703 12 H 2.145040 3.437471 3.899306 3.391198 2.153700 13 H 3.894499 3.668655 2.569705 1.081910 2.146974 14 H 3.559206 2.147013 1.083312 2.376761 2.756951 15 H 2.377567 1.083347 2.146818 3.558388 3.331388 16 H 1.085560 2.333008 2.883567 2.655287 2.755960 6 7 8 9 10 6 C 0.000000 7 H 2.147087 0.000000 8 H 3.383832 2.567161 0.000000 9 H 3.869460 4.354245 2.493838 0.000000 10 H 2.756347 3.689005 3.221291 2.274223 0.000000 11 H 2.153667 4.278000 4.816098 4.135949 3.095426 12 H 1.089666 2.483523 4.133682 4.816267 3.830650 13 H 3.407556 4.961717 4.357266 2.570508 1.811338 14 H 3.333389 4.332937 3.083555 1.818693 2.984161 15 H 2.755293 2.536927 1.818759 3.083649 3.753422 16 H 2.158485 1.811265 2.275995 3.218368 2.081609 11 12 13 14 15 11 H 0.000000 12 H 2.445597 0.000000 13 H 2.483049 4.277951 0.000000 14 H 3.144099 3.996382 2.535569 0.000000 15 H 3.993415 3.141862 4.331860 2.486466 0.000000 16 H 3.830315 3.095477 3.689116 3.753358 2.986465 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.377894 -1.410481 0.509890 2 6 0 1.456861 -0.689642 -0.254601 3 6 0 1.456467 0.692095 -0.253297 4 6 0 -0.381192 1.410442 0.508914 5 6 0 -1.261351 0.704109 -0.284915 6 6 0 -1.259665 -0.706973 -0.284672 7 1 0 -0.263014 -2.480789 0.401074 8 1 0 1.985190 -1.246216 0.509337 9 1 0 1.983324 1.247619 0.512390 10 1 0 -0.064669 1.041482 1.479509 11 1 0 -1.848581 1.220494 -1.043836 12 1 0 -1.845807 -1.225102 -1.043192 13 1 0 -0.269153 2.480924 0.399167 14 1 0 1.292881 1.245442 -1.170146 15 1 0 1.293345 -1.241022 -1.172688 16 1 0 -0.062873 -1.040126 1.480478 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991942 3.8655939 2.4549850 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0426585100 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\Exercise 1\TS_TSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000045 0.000001 -0.000308 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) = 0.112860384572 A.U. after 11 cycles NFock= 10 Conv=0.10D-07 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005758 0.000018859 0.000003584 2 6 -0.000015817 0.000024262 0.000000584 3 6 0.000021939 -0.000054440 -0.000017503 4 6 0.000050936 0.000038363 0.000039061 5 6 -0.000047569 -0.000020873 -0.000053524 6 6 0.000000640 -0.000029420 0.000026889 7 1 0.000002038 -0.000000883 0.000006285 8 1 0.000009873 -0.000003407 0.000003658 9 1 0.000011563 0.000000114 -0.000000768 10 1 0.000004679 -0.000009841 0.000016681 11 1 0.000008470 0.000006523 -0.000001680 12 1 -0.000011954 0.000006335 -0.000010478 13 1 -0.000025362 0.000013241 0.000005740 14 1 0.000005921 0.000014011 -0.000013586 15 1 0.000009914 -0.000002822 0.000004613 16 1 -0.000019511 -0.000000024 -0.000009557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054440 RMS 0.000020772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000103876 RMS 0.000023248 Search for a saddle point. Step number 16 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.45014 0.00256 0.01000 0.01273 0.01838 Eigenvalues --- 0.01924 0.02602 0.03107 0.03149 0.03638 Eigenvalues --- 0.04011 0.04540 0.04770 0.06726 0.07465 Eigenvalues --- 0.07763 0.09122 0.09601 0.11091 0.11153 Eigenvalues --- 0.11406 0.11664 0.12562 0.14800 0.16350 Eigenvalues --- 0.21220 0.25496 0.25713 0.25766 0.26440 Eigenvalues --- 0.26553 0.26797 0.27413 0.27638 0.27822 Eigenvalues --- 0.28617 0.31978 0.45656 0.54661 0.62705 Eigenvalues --- 0.77796 0.87537 Eigenvectors required to have negative eigenvalues: R7 R4 R1 A19 A13 1 -0.45070 0.28153 0.24725 -0.23375 -0.22840 D20 A15 D3 D28 A7 1 -0.21687 0.20628 0.19732 -0.18359 -0.17921 RFO step: Lambda0=2.201809521D-08 Lambda=-3.92079062D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00145859 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000224 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60739 0.00002 0.00000 -0.00012 -0.00012 2.60727 R2 2.04457 0.00000 0.00000 -0.00002 -0.00002 2.04455 R3 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R4 2.61111 0.00002 0.00000 0.00007 0.00007 2.61118 R5 2.04624 0.00000 0.00000 -0.00005 -0.00005 2.04619 R6 2.04723 0.00000 0.00000 -0.00002 -0.00002 2.04721 R7 3.99711 -0.00003 0.00000 -0.00054 -0.00054 3.99657 R8 2.04620 -0.00001 0.00000 -0.00005 -0.00005 2.04615 R9 2.04716 0.00000 0.00000 0.00002 0.00002 2.04718 R10 2.60738 -0.00004 0.00000 -0.00002 -0.00002 2.60736 R11 2.05135 0.00001 0.00000 0.00004 0.00004 2.05139 R12 2.04451 0.00000 0.00000 0.00002 0.00002 2.04454 R13 2.66656 -0.00002 0.00000 0.00008 0.00008 2.66664 R14 2.05924 0.00000 0.00000 -0.00005 -0.00005 2.05919 R15 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 A1 2.11102 0.00000 0.00000 0.00009 0.00009 2.11111 A2 2.12513 0.00000 0.00000 0.00007 0.00007 2.12520 A3 1.97862 0.00000 0.00000 -0.00003 -0.00003 1.97859 A4 2.11003 0.00000 0.00000 0.00008 0.00008 2.11011 A5 2.10565 0.00000 0.00000 0.00005 0.00005 2.10570 A6 1.99316 0.00000 0.00000 0.00006 0.00006 1.99322 A7 1.91793 -0.00002 0.00000 -0.00027 -0.00027 1.91766 A8 2.11014 0.00000 0.00000 0.00005 0.00005 2.11019 A9 2.10602 0.00000 0.00000 -0.00039 -0.00039 2.10563 A10 1.56447 0.00000 0.00000 -0.00056 -0.00056 1.56391 A11 1.57111 0.00002 0.00000 0.00093 0.00093 1.57205 A12 1.99313 0.00001 0.00000 0.00033 0.00033 1.99346 A13 1.74470 -0.00010 0.00000 -0.00059 -0.00059 1.74411 A14 1.52422 0.00005 0.00000 0.00085 0.00085 1.52507 A15 1.78186 0.00003 0.00000 -0.00029 -0.00029 1.78158 A16 2.12519 0.00000 0.00000 0.00008 0.00008 2.12527 A17 2.11089 0.00002 0.00000 0.00021 0.00021 2.11109 A18 1.97883 -0.00002 0.00000 -0.00026 -0.00026 1.97857 A19 2.10722 -0.00009 0.00000 -0.00033 -0.00033 2.10689 A20 2.09655 0.00006 0.00000 0.00025 0.00025 2.09680 A21 2.06535 0.00003 0.00000 0.00008 0.00008 2.06543 A22 2.10684 -0.00002 0.00000 -0.00002 -0.00002 2.10681 A23 2.09692 0.00000 0.00000 -0.00008 -0.00008 2.09683 A24 2.06545 0.00001 0.00000 0.00005 0.00005 2.06551 D1 -2.97154 0.00000 0.00000 -0.00002 -0.00002 -2.97156 D2 -0.01178 -0.00001 0.00000 -0.00035 -0.00035 -0.01213 D3 0.58484 -0.00001 0.00000 -0.00041 -0.00041 0.58443 D4 -2.73859 -0.00003 0.00000 -0.00074 -0.00074 -2.73932 D5 -1.78249 0.00001 0.00000 0.00229 0.00229 -1.78020 D6 -0.00145 0.00000 0.00000 0.00143 0.00143 -0.00002 D7 2.71330 0.00001 0.00000 0.00149 0.00149 2.71478 D8 1.78718 0.00000 0.00000 0.00177 0.00177 1.78894 D9 -2.71497 -0.00001 0.00000 0.00091 0.00091 -2.71406 D10 -0.00022 -0.00001 0.00000 0.00097 0.00097 0.00074 D11 -0.90628 -0.00001 0.00000 -0.00290 -0.00290 -0.90918 D12 1.21944 0.00000 0.00000 -0.00270 -0.00270 1.21674 D13 -3.08550 -0.00001 0.00000 -0.00280 -0.00280 -3.08830 D14 -3.05212 -0.00001 0.00000 -0.00266 -0.00266 -3.05478 D15 -0.92640 0.00000 0.00000 -0.00246 -0.00246 -0.92886 D16 1.05184 0.00000 0.00000 -0.00256 -0.00256 1.04929 D17 1.23793 -0.00001 0.00000 -0.00299 -0.00299 1.23494 D18 -2.91953 0.00000 0.00000 -0.00279 -0.00279 -2.92232 D19 -0.94129 -0.00001 0.00000 -0.00288 -0.00288 -0.94418 D20 1.03936 0.00000 0.00000 0.00109 0.00109 1.04046 D21 -1.91980 0.00000 0.00000 0.00110 0.00110 -1.91871 D22 -0.58463 0.00001 0.00000 0.00043 0.00043 -0.58420 D23 2.73939 0.00001 0.00000 0.00043 0.00043 2.73982 D24 2.97130 -0.00003 0.00000 0.00040 0.00040 2.97171 D25 0.01214 -0.00003 0.00000 0.00041 0.00041 0.01254 D26 0.00035 -0.00002 0.00000 0.00003 0.00003 0.00038 D27 -2.96262 0.00000 0.00000 0.00037 0.00037 -2.96225 D28 2.96271 -0.00002 0.00000 0.00005 0.00005 2.96276 D29 -0.00026 0.00000 0.00000 0.00039 0.00039 0.00013 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.004212 0.001800 NO RMS Displacement 0.001459 0.001200 NO Predicted change in Energy=-1.850353D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.931951 1.136079 0.475870 2 6 0 -1.035836 1.223443 -0.293524 3 6 0 -1.612627 -0.031554 -0.253500 4 6 0 -0.245365 -1.425625 0.558867 5 6 0 0.850244 -1.179175 -0.242771 6 6 0 1.439131 0.102519 -0.284471 7 1 0 1.275452 2.152139 0.333746 8 1 0 -1.284324 1.973495 0.446828 9 1 0 -2.325327 -0.291676 0.519030 10 1 0 -0.379382 -0.925729 1.513102 11 1 0 1.168145 -1.918649 -0.977286 12 1 0 2.188685 0.302827 -1.049596 13 1 0 -0.795082 -2.354143 0.479989 14 1 0 -1.692513 -0.631444 -1.152019 15 1 0 -0.655336 1.626911 -1.224141 16 1 0 0.489718 0.963726 1.452171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.114659 0.000000 3 C 2.893134 1.381776 0.000000 4 C 2.820513 2.892918 2.114895 0.000000 5 C 2.425598 3.054906 2.717147 1.379754 0.000000 6 C 1.379709 2.716986 3.054859 2.425690 1.411123 7 H 1.081929 2.568657 3.668020 3.894093 3.407467 8 H 2.369384 1.082795 2.149061 3.556122 3.869271 9 H 3.556713 2.149097 1.082778 2.369318 3.384117 10 H 2.654524 2.883361 2.332665 1.085551 2.158542 11 H 3.390990 3.898436 3.437686 2.144959 1.089676 12 H 2.144933 3.437545 3.898147 3.391061 2.153768 13 H 3.894139 3.668161 2.569204 1.081923 2.147099 14 H 3.558366 2.146822 1.083322 2.377412 2.755423 15 H 2.377063 1.083334 2.146870 3.558815 3.332263 16 H 1.085559 2.332856 2.884398 2.654682 2.755872 6 7 8 9 10 6 C 0.000000 7 H 2.147074 0.000000 8 H 3.384163 2.568492 0.000000 9 H 3.869386 4.355706 2.493973 0.000000 10 H 2.756003 3.688174 3.218907 2.275281 0.000000 11 H 2.153728 4.278041 4.815754 4.134047 3.095603 12 H 1.089665 2.483463 4.134272 4.815633 3.830370 13 H 3.407536 4.961359 4.355331 2.568451 1.811214 14 H 3.331447 4.331818 3.083608 1.818873 2.985597 15 H 2.755638 2.535906 1.818758 3.083584 3.752948 16 H 2.158469 1.811236 2.275428 3.220445 2.080646 11 12 13 14 15 11 H 0.000000 12 H 2.445748 0.000000 13 H 2.483459 4.278082 0.000000 14 H 3.141781 3.993375 2.537031 0.000000 15 H 3.994623 3.141993 4.332710 2.486182 0.000000 16 H 3.830222 3.095499 3.688374 3.753466 2.985566 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.379547 -1.410299 0.509575 2 6 0 1.456590 -0.690738 -0.253719 3 6 0 1.456519 0.691038 -0.254276 4 6 0 -0.379741 1.410214 0.509736 5 6 0 -1.260417 0.705453 -0.284898 6 6 0 -1.260174 -0.705670 -0.285152 7 1 0 -0.265637 -2.480675 0.400542 8 1 0 1.984165 -1.246466 0.511315 9 1 0 1.983983 1.247507 0.510270 10 1 0 -0.063772 1.040174 1.480125 11 1 0 -1.846741 1.222766 -1.043847 12 1 0 -1.846193 -1.222981 -1.044322 13 1 0 -0.266415 2.480683 0.401069 14 1 0 1.292362 1.242830 -1.171972 15 1 0 1.293176 -1.243353 -1.171066 16 1 0 -0.064303 -1.040472 1.480291 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992476 3.8659608 2.4555086 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0462327391 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\Exercise 1\TS_TSPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000039 0.000033 0.000435 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) = 0.112860211146 A.U. after 11 cycles NFock= 10 Conv=0.80D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003127 0.000042834 0.000039744 2 6 -0.000048574 -0.000021342 -0.000018539 3 6 0.000050303 0.000043392 -0.000005444 4 6 0.000029546 -0.000018699 0.000018757 5 6 -0.000026416 -0.000002595 -0.000018867 6 6 0.000009194 -0.000031454 -0.000015477 7 1 0.000001362 0.000002277 0.000002847 8 1 0.000003855 -0.000001763 0.000003751 9 1 -0.000003037 -0.000003807 -0.000003004 10 1 0.000005050 -0.000000287 0.000003878 11 1 0.000005761 -0.000000615 0.000003331 12 1 0.000001750 -0.000007091 -0.000004854 13 1 -0.000008149 0.000006872 -0.000006799 14 1 -0.000016021 -0.000006088 0.000002792 15 1 0.000003159 -0.000001364 0.000000373 16 1 -0.000010911 -0.000000271 -0.000002486 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050303 RMS 0.000018151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058052 RMS 0.000013934 Search for a saddle point. Step number 17 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.45165 0.00293 0.01121 0.01322 0.01817 Eigenvalues --- 0.01949 0.02614 0.03089 0.03140 0.03618 Eigenvalues --- 0.03936 0.04099 0.04728 0.06720 0.07377 Eigenvalues --- 0.07728 0.09122 0.09618 0.11093 0.11119 Eigenvalues --- 0.11414 0.11660 0.12552 0.14863 0.16141 Eigenvalues --- 0.21325 0.25457 0.25707 0.25765 0.26439 Eigenvalues --- 0.26554 0.26806 0.27410 0.27639 0.27821 Eigenvalues --- 0.28612 0.31847 0.45659 0.54703 0.62491 Eigenvalues --- 0.78026 0.87471 Eigenvectors required to have negative eigenvalues: R7 R4 R1 A19 A13 1 -0.45560 0.28205 0.24668 -0.23357 -0.22883 D20 A15 D3 D28 A7 1 -0.21281 0.20632 0.19508 -0.18244 -0.17864 RFO step: Lambda0=5.702994688D-09 Lambda=-6.95126964D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025225 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60727 0.00006 0.00000 0.00017 0.00017 2.60745 R2 2.04455 0.00000 0.00000 -0.00001 -0.00001 2.04453 R3 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R4 2.61118 -0.00004 0.00000 -0.00009 -0.00009 2.61109 R5 2.04619 0.00000 0.00000 0.00001 0.00001 2.04619 R6 2.04721 0.00000 0.00000 0.00000 0.00000 2.04720 R7 3.99657 0.00002 0.00000 -0.00023 -0.00023 3.99635 R8 2.04615 0.00000 0.00000 0.00006 0.00006 2.04621 R9 2.04718 0.00000 0.00000 0.00002 0.00002 2.04720 R10 2.60736 -0.00001 0.00000 0.00001 0.00001 2.60736 R11 2.05139 0.00000 0.00000 0.00001 0.00001 2.05141 R12 2.04454 0.00000 0.00000 -0.00001 -0.00001 2.04453 R13 2.66664 0.00001 0.00000 -0.00002 -0.00002 2.66661 R14 2.05919 0.00000 0.00000 -0.00001 -0.00001 2.05918 R15 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 A1 2.11111 0.00000 0.00000 0.00000 0.00000 2.11112 A2 2.12520 0.00000 0.00000 -0.00002 -0.00002 2.12518 A3 1.97859 0.00000 0.00000 0.00005 0.00005 1.97864 A4 2.11011 0.00000 0.00000 0.00001 0.00001 2.11011 A5 2.10570 0.00000 0.00000 0.00004 0.00004 2.10574 A6 1.99322 0.00000 0.00000 0.00002 0.00002 1.99325 A7 1.91766 0.00005 0.00000 0.00025 0.00025 1.91791 A8 2.11019 0.00000 0.00000 -0.00002 -0.00002 2.11017 A9 2.10563 0.00000 0.00000 0.00020 0.00020 2.10583 A10 1.56391 -0.00002 0.00000 0.00001 0.00001 1.56393 A11 1.57205 -0.00001 0.00000 0.00009 0.00009 1.57214 A12 1.99346 -0.00001 0.00000 -0.00035 -0.00035 1.99311 A13 1.74411 0.00001 0.00000 -0.00015 -0.00015 1.74395 A14 1.52507 0.00002 0.00000 0.00017 0.00017 1.52525 A15 1.78158 -0.00003 0.00000 -0.00009 -0.00009 1.78149 A16 2.12527 -0.00001 0.00000 -0.00007 -0.00007 2.12520 A17 2.11109 0.00001 0.00000 0.00004 0.00004 2.11114 A18 1.97857 0.00000 0.00000 0.00006 0.00006 1.97862 A19 2.10689 0.00000 0.00000 -0.00005 -0.00005 2.10684 A20 2.09680 0.00000 0.00000 0.00006 0.00006 2.09685 A21 2.06543 0.00000 0.00000 0.00003 0.00003 2.06546 A22 2.10681 0.00002 0.00000 -0.00001 -0.00001 2.10681 A23 2.09683 0.00000 0.00000 0.00006 0.00006 2.09690 A24 2.06551 -0.00002 0.00000 -0.00003 -0.00003 2.06547 D1 -2.97156 -0.00001 0.00000 -0.00004 -0.00004 -2.97161 D2 -0.01213 0.00000 0.00000 0.00008 0.00008 -0.01205 D3 0.58443 -0.00001 0.00000 -0.00014 -0.00014 0.58429 D4 -2.73932 -0.00001 0.00000 -0.00002 -0.00002 -2.73934 D5 -1.78020 0.00001 0.00000 0.00000 0.00000 -1.78020 D6 -0.00002 0.00001 0.00000 0.00018 0.00018 0.00015 D7 2.71478 -0.00001 0.00000 -0.00038 -0.00038 2.71440 D8 1.78894 0.00000 0.00000 -0.00019 -0.00019 1.78876 D9 -2.71406 0.00001 0.00000 -0.00001 -0.00001 -2.71407 D10 0.00074 -0.00001 0.00000 -0.00057 -0.00057 0.00017 D11 -0.90918 0.00000 0.00000 0.00009 0.00009 -0.90909 D12 1.21674 0.00000 0.00000 0.00004 0.00004 1.21678 D13 -3.08830 0.00000 0.00000 0.00013 0.00013 -3.08817 D14 -3.05478 0.00000 0.00000 0.00005 0.00005 -3.05473 D15 -0.92886 0.00000 0.00000 0.00001 0.00001 -0.92885 D16 1.04929 0.00000 0.00000 0.00010 0.00010 1.04938 D17 1.23494 0.00001 0.00000 0.00040 0.00040 1.23534 D18 -2.92232 0.00000 0.00000 0.00036 0.00036 -2.92196 D19 -0.94418 0.00001 0.00000 0.00045 0.00045 -0.94373 D20 1.04046 0.00003 0.00000 0.00027 0.00027 1.04073 D21 -1.91871 0.00002 0.00000 0.00001 0.00001 -1.91869 D22 -0.58420 0.00001 0.00000 0.00017 0.00017 -0.58403 D23 2.73982 0.00000 0.00000 -0.00008 -0.00008 2.73974 D24 2.97171 0.00001 0.00000 0.00007 0.00007 2.97178 D25 0.01254 -0.00001 0.00000 -0.00019 -0.00019 0.01236 D26 0.00038 0.00000 0.00000 -0.00040 -0.00040 -0.00002 D27 -2.96225 -0.00001 0.00000 -0.00053 -0.00053 -2.96278 D28 2.96276 0.00002 0.00000 -0.00015 -0.00015 2.96261 D29 0.00013 0.00001 0.00000 -0.00028 -0.00028 -0.00016 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000663 0.001800 YES RMS Displacement 0.000252 0.001200 YES Predicted change in Energy=-3.190456D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.3797 -DE/DX = 0.0001 ! ! R2 R(1,7) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0856 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3818 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0828 -DE/DX = 0.0 ! ! R6 R(2,15) 1.0833 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1149 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0828 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0833 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3798 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0856 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0819 -DE/DX = 0.0 ! ! R13 R(5,6) 1.4111 -DE/DX = 0.0 ! ! R14 R(5,11) 1.0897 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0897 -DE/DX = 0.0 ! ! A1 A(6,1,7) 120.9578 -DE/DX = 0.0 ! ! A2 A(6,1,16) 121.7651 -DE/DX = 0.0 ! ! A3 A(7,1,16) 113.3647 -DE/DX = 0.0 ! ! A4 A(3,2,8) 120.9002 -DE/DX = 0.0 ! ! A5 A(3,2,15) 120.6476 -DE/DX = 0.0 ! ! A6 A(8,2,15) 114.2032 -DE/DX = 0.0 ! ! A7 A(2,3,4) 109.8739 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.9051 -DE/DX = 0.0 ! ! A9 A(2,3,14) 120.6439 -DE/DX = 0.0 ! ! A10 A(4,3,9) 89.6057 -DE/DX = 0.0 ! ! A11 A(4,3,14) 90.0716 -DE/DX = 0.0 ! ! A12 A(9,3,14) 114.2169 -DE/DX = 0.0 ! ! A13 A(3,4,5) 99.9299 -DE/DX = 0.0 ! ! A14 A(3,4,10) 87.3802 -DE/DX = 0.0 ! ! A15 A(3,4,13) 102.0769 -DE/DX = 0.0 ! ! A16 A(5,4,10) 121.769 -DE/DX = 0.0 ! ! A17 A(5,4,13) 120.9568 -DE/DX = 0.0 ! ! A18 A(10,4,13) 113.3636 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.7159 -DE/DX = 0.0 ! ! A20 A(4,5,11) 120.1376 -DE/DX = 0.0 ! ! A21 A(6,5,11) 118.3403 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.7115 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.1398 -DE/DX = 0.0 ! ! A24 A(5,6,12) 118.3448 -DE/DX = 0.0 ! ! D1 D(7,1,6,5) -170.258 -DE/DX = 0.0 ! ! D2 D(7,1,6,12) -0.6951 -DE/DX = 0.0 ! ! D3 D(16,1,6,5) 33.4854 -DE/DX = 0.0 ! ! D4 D(16,1,6,12) -156.9517 -DE/DX = 0.0 ! ! D5 D(8,2,3,4) -101.9981 -DE/DX = 0.0 ! ! D6 D(8,2,3,9) -0.0014 -DE/DX = 0.0 ! ! D7 D(8,2,3,14) 155.5455 -DE/DX = 0.0 ! ! D8 D(15,2,3,4) 102.499 -DE/DX = 0.0 ! ! D9 D(15,2,3,9) -155.5043 -DE/DX = 0.0 ! ! D10 D(15,2,3,14) 0.0426 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -52.0923 -DE/DX = 0.0 ! ! D12 D(2,3,4,10) 69.7141 -DE/DX = 0.0 ! ! D13 D(2,3,4,13) -176.9466 -DE/DX = 0.0 ! ! D14 D(9,3,4,5) -175.026 -DE/DX = 0.0 ! ! D15 D(9,3,4,10) -53.2196 -DE/DX = 0.0 ! ! D16 D(9,3,4,13) 60.1197 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) 70.757 -DE/DX = 0.0 ! ! D18 D(14,3,4,10) -167.4365 -DE/DX = 0.0 ! ! D19 D(14,3,4,13) -54.0973 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 59.6139 -DE/DX = 0.0 ! ! D21 D(3,4,5,11) -109.9337 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -33.472 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) 156.9803 -DE/DX = 0.0 ! ! D24 D(13,4,5,6) 170.2663 -DE/DX = 0.0 ! ! D25 D(13,4,5,11) 0.7187 -DE/DX = 0.0 ! ! D26 D(4,5,6,1) 0.0219 -DE/DX = 0.0 ! ! D27 D(4,5,6,12) -169.7244 -DE/DX = 0.0 ! ! D28 D(11,5,6,1) 169.7535 -DE/DX = 0.0 ! ! D29 D(11,5,6,12) 0.0072 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.931951 1.136079 0.475870 2 6 0 -1.035836 1.223443 -0.293524 3 6 0 -1.612627 -0.031554 -0.253500 4 6 0 -0.245365 -1.425625 0.558867 5 6 0 0.850244 -1.179175 -0.242771 6 6 0 1.439131 0.102519 -0.284471 7 1 0 1.275452 2.152139 0.333746 8 1 0 -1.284324 1.973495 0.446828 9 1 0 -2.325327 -0.291676 0.519030 10 1 0 -0.379382 -0.925729 1.513102 11 1 0 1.168145 -1.918649 -0.977286 12 1 0 2.188685 0.302827 -1.049596 13 1 0 -0.795082 -2.354143 0.479989 14 1 0 -1.692513 -0.631444 -1.152019 15 1 0 -0.655336 1.626911 -1.224141 16 1 0 0.489718 0.963726 1.452171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.114659 0.000000 3 C 2.893134 1.381776 0.000000 4 C 2.820513 2.892918 2.114895 0.000000 5 C 2.425598 3.054906 2.717147 1.379754 0.000000 6 C 1.379709 2.716986 3.054859 2.425690 1.411123 7 H 1.081929 2.568657 3.668020 3.894093 3.407467 8 H 2.369384 1.082795 2.149061 3.556122 3.869271 9 H 3.556713 2.149097 1.082778 2.369318 3.384117 10 H 2.654524 2.883361 2.332665 1.085551 2.158542 11 H 3.390990 3.898436 3.437686 2.144959 1.089676 12 H 2.144933 3.437545 3.898147 3.391061 2.153768 13 H 3.894139 3.668161 2.569204 1.081923 2.147099 14 H 3.558366 2.146822 1.083322 2.377412 2.755423 15 H 2.377063 1.083334 2.146870 3.558815 3.332263 16 H 1.085559 2.332856 2.884398 2.654682 2.755872 6 7 8 9 10 6 C 0.000000 7 H 2.147074 0.000000 8 H 3.384163 2.568492 0.000000 9 H 3.869386 4.355706 2.493973 0.000000 10 H 2.756003 3.688174 3.218907 2.275281 0.000000 11 H 2.153728 4.278041 4.815754 4.134047 3.095603 12 H 1.089665 2.483463 4.134272 4.815633 3.830370 13 H 3.407536 4.961359 4.355331 2.568451 1.811214 14 H 3.331447 4.331818 3.083608 1.818873 2.985597 15 H 2.755638 2.535906 1.818758 3.083584 3.752948 16 H 2.158469 1.811236 2.275428 3.220445 2.080646 11 12 13 14 15 11 H 0.000000 12 H 2.445748 0.000000 13 H 2.483459 4.278082 0.000000 14 H 3.141781 3.993375 2.537031 0.000000 15 H 3.994623 3.141993 4.332710 2.486182 0.000000 16 H 3.830222 3.095499 3.688374 3.753466 2.985566 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.379547 -1.410299 0.509575 2 6 0 1.456590 -0.690738 -0.253719 3 6 0 1.456519 0.691038 -0.254276 4 6 0 -0.379741 1.410214 0.509736 5 6 0 -1.260417 0.705453 -0.284898 6 6 0 -1.260174 -0.705670 -0.285152 7 1 0 -0.265637 -2.480675 0.400542 8 1 0 1.984165 -1.246466 0.511315 9 1 0 1.983983 1.247507 0.510270 10 1 0 -0.063772 1.040174 1.480125 11 1 0 -1.846741 1.222766 -1.043847 12 1 0 -1.846193 -1.222981 -1.044322 13 1 0 -0.266415 2.480683 0.401069 14 1 0 1.292362 1.242830 -1.171972 15 1 0 1.293176 -1.243353 -1.171066 16 1 0 -0.064303 -1.040472 1.480291 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992476 3.8659608 2.4555086 ********************************************************************** 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 -- -1.05766 -0.95267 -0.92623 -0.80596 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46228 -0.46105 -0.44022 -0.42926 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09826 0.18494 0.19366 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21823 0.22491 Alpha virt. eigenvalues -- 0.22902 0.23495 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24461 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92623 -0.80596 -0.75185 1 1 C 1S 0.34942 -0.08937 -0.47055 0.36863 -0.04139 2 1PX -0.04150 0.11785 0.05602 0.05852 0.16479 3 1PY 0.09846 -0.03981 0.01115 -0.08497 -0.02306 4 1PZ -0.05785 0.03548 0.05756 0.12103 0.05068 5 2 C 1S 0.27702 0.50619 -0.11937 -0.12790 0.40903 6 1PX -0.04594 0.04484 0.03281 -0.05738 0.03701 7 1PY 0.06283 0.14403 0.08516 -0.08320 -0.27843 8 1PZ 0.01252 -0.00516 -0.01092 0.06221 -0.00311 9 3 C 1S 0.27698 0.50622 0.11928 -0.12811 -0.40899 10 1PX -0.04592 0.04482 -0.03283 -0.05737 -0.03686 11 1PY -0.06286 -0.14401 0.08514 0.08309 -0.27844 12 1PZ 0.01258 -0.00504 0.01092 0.06217 0.00327 13 4 C 1S 0.34932 -0.08922 0.47061 0.36871 0.04121 14 1PX -0.04148 0.11782 -0.05609 0.05845 -0.16479 15 1PY -0.09846 0.03982 0.01109 0.08495 -0.02310 16 1PZ -0.05783 0.03546 -0.05756 0.12102 -0.05070 17 5 C 1S 0.42076 -0.30394 0.28796 -0.26957 0.18326 18 1PX 0.08920 0.01584 0.08310 0.14988 -0.01609 19 1PY -0.06852 0.06945 0.20464 0.20399 0.12108 20 1PZ 0.05896 -0.01159 0.06469 0.17740 0.00866 21 6 C 1S 0.42082 -0.30403 -0.28775 -0.26968 -0.18312 22 1PX 0.08918 0.01584 -0.08314 0.14992 0.01596 23 1PY 0.06849 -0.06939 0.20469 -0.20392 0.12119 24 1PZ 0.05903 -0.01164 -0.06469 0.17735 -0.00874 25 7 H 1S 0.12148 -0.01631 -0.22680 0.21650 0.00734 26 8 H 1S 0.11320 0.21069 -0.07932 -0.01899 0.28971 27 9 H 1S 0.11318 0.21070 0.07930 -0.01911 -0.28971 28 10 H 1S 0.16152 -0.00769 0.17525 0.23629 -0.03406 29 11 H 1S 0.13872 -0.12359 0.13524 -0.18303 0.11916 30 12 H 1S 0.13874 -0.12363 -0.13515 -0.18308 -0.11905 31 13 H 1S 0.12143 -0.01627 0.22680 0.21654 -0.00740 32 14 H 1S 0.11891 0.19665 0.08202 -0.05948 -0.27192 33 15 H 1S 0.11892 0.19664 -0.08210 -0.05933 0.27198 34 16 H 1S 0.16154 -0.00778 -0.17523 0.23628 0.03392 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 1 1 C 1S -0.23981 -0.06009 -0.00916 -0.00425 -0.02882 2 1PX -0.14987 0.01540 0.08304 0.24092 -0.00964 3 1PY 0.11916 0.34623 -0.09875 -0.04823 0.04883 4 1PZ -0.25304 0.15543 0.15886 0.30682 -0.14792 5 2 C 1S 0.14380 -0.01031 -0.00306 -0.02075 -0.02210 6 1PX 0.03190 -0.00560 0.20019 -0.10985 0.11571 7 1PY -0.09363 0.09571 -0.04447 -0.19083 -0.56139 8 1PZ -0.04960 0.13628 0.42619 -0.22187 0.02999 9 3 C 1S -0.14382 -0.01039 -0.00302 -0.02075 -0.02205 10 1PX -0.03178 -0.00557 0.20027 -0.10996 0.11563 11 1PY -0.09370 -0.09565 0.04487 0.19063 0.56145 12 1PZ 0.04982 0.13629 0.42616 -0.22205 0.02970 13 4 C 1S 0.23980 -0.06009 -0.00928 -0.00418 -0.02872 14 1PX 0.14994 0.01563 0.08312 0.24101 -0.00979 15 1PY 0.11919 -0.34620 0.09875 0.04818 -0.04923 16 1PZ 0.25299 0.15533 0.15871 0.30679 -0.14775 17 5 C 1S -0.28058 -0.00137 0.02508 -0.01990 0.01978 18 1PX 0.07048 0.13029 -0.20765 -0.18646 0.14035 19 1PY -0.16661 -0.29727 -0.03798 -0.28613 -0.05530 20 1PZ 0.11733 0.23159 -0.13232 -0.16013 0.07088 21 6 C 1S 0.28061 -0.00136 0.02504 -0.01987 0.01975 22 1PX -0.07044 0.13018 -0.20763 -0.18659 0.14018 23 1PY -0.16663 0.29723 0.03797 0.28609 0.05531 24 1PZ -0.11749 0.23172 -0.13225 -0.16014 0.07069 25 7 H 1S -0.18740 -0.26315 0.05774 0.03530 -0.03372 26 8 H 1S 0.07769 0.02124 0.28215 -0.07457 0.25512 27 9 H 1S -0.07765 0.02115 0.28220 -0.07459 0.25526 28 10 H 1S 0.24393 0.14806 0.10455 0.23690 -0.10515 29 11 H 1S -0.25957 -0.24392 0.13834 0.04721 -0.10229 30 12 H 1S 0.25965 -0.24393 0.13826 0.04729 -0.10214 31 13 H 1S 0.18743 -0.26309 0.05771 0.03528 -0.03403 32 14 H 1S -0.12480 -0.11912 -0.24212 0.19871 0.17003 33 15 H 1S 0.12468 -0.11913 -0.24208 0.19866 0.17016 34 16 H 1S -0.24395 0.14806 0.10467 0.23683 -0.10538 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46228 -0.46105 -0.44022 -0.42926 1 1 C 1S 0.05072 0.00720 0.05267 -0.00569 -0.01051 2 1PX -0.08774 0.31268 -0.11439 0.07394 0.10619 3 1PY 0.48462 -0.04600 -0.01143 0.32994 0.05723 4 1PZ 0.11769 -0.22693 -0.29423 0.03714 0.23677 5 2 C 1S 0.02237 -0.01001 0.00111 -0.00354 -0.00034 6 1PX 0.00045 -0.30349 -0.11844 -0.16827 -0.15871 7 1PY -0.00381 0.03424 -0.00193 -0.10864 0.00081 8 1PZ 0.04534 0.18914 -0.27034 0.04948 -0.37570 9 3 C 1S -0.02233 -0.01008 -0.00108 -0.00361 0.00034 10 1PX -0.00010 -0.30296 0.11994 -0.16844 0.15841 11 1PY -0.00325 -0.03416 -0.00174 0.10862 0.00114 12 1PZ -0.04560 0.19004 0.26940 0.04903 0.37575 13 4 C 1S -0.05075 0.00687 -0.05270 -0.00578 0.01052 14 1PX 0.08723 0.31311 0.11321 0.07443 -0.10590 15 1PY 0.48475 0.04655 -0.01137 -0.32990 0.05664 16 1PZ -0.11754 -0.22572 0.29513 0.03767 -0.23676 17 5 C 1S -0.06367 -0.02299 0.06565 -0.04692 -0.02035 18 1PX -0.14291 0.28400 -0.25185 0.04194 0.14740 19 1PY 0.00406 -0.18458 0.02558 0.38715 0.00563 20 1PZ -0.20116 -0.27685 -0.20592 -0.19859 0.13726 21 6 C 1S 0.06368 -0.02321 -0.06551 -0.04700 0.02025 22 1PX 0.14271 0.28531 0.25049 0.04265 -0.14700 23 1PY 0.00405 0.18488 0.02524 -0.38706 0.00512 24 1PZ 0.20153 -0.27561 0.20735 -0.19817 -0.13791 25 7 H 1S -0.34735 0.08489 0.05375 -0.26968 -0.06283 26 8 H 1S 0.03509 -0.02534 -0.20547 0.00900 -0.28242 27 9 H 1S -0.03485 -0.02466 0.20548 0.00869 0.28232 28 10 H 1S -0.18670 -0.09083 0.20058 0.15875 -0.18440 29 11 H 1S 0.12691 -0.05373 0.27260 0.22279 -0.16178 30 12 H 1S -0.12701 -0.05511 -0.27258 0.22219 0.16212 31 13 H 1S 0.34735 0.08490 -0.05385 -0.26975 0.06237 32 14 H 1S 0.02465 -0.09199 -0.19967 0.03147 -0.27942 33 15 H 1S -0.02431 -0.09143 0.20000 0.03117 0.27938 34 16 H 1S 0.18662 -0.09165 -0.20032 0.15827 0.18468 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03066 0.09826 1 1 C 1S -0.05726 0.04483 0.08128 0.01828 0.04929 2 1PX -0.46774 0.03803 0.47981 -0.02979 0.34803 3 1PY -0.15997 0.03922 0.14483 0.00653 0.09836 4 1PZ 0.26452 0.04091 -0.28352 0.02128 -0.17988 5 2 C 1S 0.02510 -0.07531 -0.04531 -0.07019 -0.05851 6 1PX 0.22073 0.47605 0.21356 0.48738 0.34851 7 1PY -0.02213 0.10011 0.04205 0.07031 0.05631 8 1PZ -0.11007 -0.18509 -0.09059 -0.19708 -0.14644 9 3 C 1S -0.02604 -0.07491 -0.04538 0.07000 0.05842 10 1PX -0.21504 0.47862 0.21457 -0.48699 -0.34840 11 1PY -0.02329 -0.09987 -0.04222 0.07023 0.05628 12 1PZ 0.10788 -0.18657 -0.09108 0.19702 0.14652 13 4 C 1S 0.05782 0.04412 0.08133 -0.01814 -0.04923 14 1PX 0.46819 0.03251 0.47975 0.03074 -0.34788 15 1PY -0.16015 -0.03731 -0.14454 0.00630 0.09805 16 1PZ -0.26436 0.04411 -0.28382 -0.02183 0.17999 17 5 C 1S 0.00043 -0.00640 0.00425 0.01681 -0.05371 18 1PX 0.20866 0.34041 -0.22864 -0.34374 0.30364 19 1PY -0.03537 -0.02153 0.04728 0.00925 -0.00280 20 1PZ -0.25597 -0.29516 0.20887 0.29274 -0.29857 21 6 C 1S -0.00053 -0.00638 0.00426 -0.01677 0.05367 22 1PX -0.20454 0.34303 -0.22923 0.34340 -0.30375 23 1PY -0.03520 0.02216 -0.04743 0.00935 -0.00299 24 1PZ 0.25234 -0.29808 0.20928 -0.29226 0.29853 25 7 H 1S 0.04127 -0.00896 -0.00709 0.00185 0.02130 26 8 H 1S 0.05207 -0.01034 -0.04855 0.04300 -0.00082 27 9 H 1S -0.05222 -0.00984 -0.04851 -0.04310 0.00077 28 10 H 1S 0.00720 0.09703 -0.01195 -0.07275 0.01732 29 11 H 1S 0.05374 0.00638 0.03353 -0.01095 0.00103 30 12 H 1S -0.05373 0.00694 0.03357 0.01103 -0.00101 31 13 H 1S -0.04138 -0.00849 -0.00712 -0.00185 -0.02126 32 14 H 1S -0.07578 -0.02301 -0.04269 -0.03127 -0.00191 33 15 H 1S 0.07559 -0.02399 -0.04280 0.03128 0.00196 34 16 H 1S -0.00604 0.09709 -0.01212 0.07276 -0.01736 21 22 23 24 25 V V V V V Eigenvalues -- 0.18494 0.19366 0.20969 0.21010 0.21629 1 1 C 1S 0.03954 -0.14393 -0.02934 -0.01837 -0.14494 2 1PX -0.13011 0.22010 0.00112 0.00918 0.10917 3 1PY 0.22591 -0.08914 0.00167 -0.04000 -0.40394 4 1PZ -0.02702 0.31190 -0.00570 -0.01830 -0.08042 5 2 C 1S 0.01086 0.00311 0.20497 -0.02656 -0.01613 6 1PX -0.00025 -0.01140 -0.06959 -0.17157 0.00051 7 1PY 0.02359 -0.00190 0.62765 0.01599 0.01632 8 1PZ 0.00049 -0.00452 0.02252 -0.39966 0.04767 9 3 C 1S -0.01088 0.00310 -0.20537 -0.02326 -0.01627 10 1PX 0.00024 -0.01142 0.06663 -0.17282 0.00048 11 1PY 0.02358 0.00184 0.62730 -0.02662 -0.01607 12 1PZ -0.00049 -0.00453 -0.02961 -0.39892 0.04768 13 4 C 1S -0.03949 -0.14403 0.02900 -0.01892 -0.14562 14 1PX 0.12988 0.22032 -0.00097 0.00922 0.10961 15 1PY 0.22588 0.08931 0.00221 0.03994 0.40417 16 1PZ 0.02690 0.31184 0.00542 -0.01825 -0.07930 17 5 C 1S -0.14351 0.07211 0.00644 0.02406 0.24255 18 1PX 0.05697 0.29677 0.00667 0.00118 0.07271 19 1PY 0.56923 0.06235 -0.03689 0.01756 0.15074 20 1PZ 0.04735 0.29516 -0.00627 0.00465 0.06995 21 6 C 1S 0.14346 0.07205 -0.00612 0.02411 0.24141 22 1PX -0.05730 0.29662 -0.00662 0.00119 0.07198 23 1PY 0.56925 -0.06208 -0.03713 -0.01689 -0.15062 24 1PZ -0.04734 0.29519 0.00637 0.00452 0.06951 25 7 H 1S 0.24695 0.04566 0.02640 -0.02849 -0.29857 26 8 H 1S 0.00908 0.00533 0.16881 0.41109 -0.02796 27 9 H 1S -0.00907 0.00537 -0.16204 0.41368 -0.02795 28 10 H 1S 0.07525 -0.20586 -0.01927 0.03870 0.28569 29 11 H 1S -0.11081 0.31076 0.01438 -0.02087 -0.16617 30 12 H 1S 0.11064 0.31087 -0.01461 -0.02063 -0.16589 31 13 H 1S -0.24692 0.04553 -0.02671 -0.02799 -0.29812 32 14 H 1S -0.00327 -0.00746 -0.16968 -0.36426 0.06331 33 15 H 1S 0.00331 -0.00748 0.16366 -0.36721 0.06331 34 16 H 1S -0.07515 -0.20598 0.01987 0.03847 0.28622 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22491 0.22902 0.23495 0.23825 1 1 C 1S -0.21345 -0.16701 0.39980 -0.00834 0.18649 2 1PX 0.23216 -0.01917 0.04581 0.01076 0.05083 3 1PY -0.03940 -0.11593 -0.14274 0.01536 -0.36976 4 1PZ 0.34144 -0.15112 0.14475 -0.01116 -0.00806 5 2 C 1S -0.00709 -0.08894 0.09931 -0.47069 0.02674 6 1PX -0.01920 -0.03849 0.02252 -0.13200 -0.00495 7 1PY -0.00755 -0.02377 -0.06788 -0.03116 0.04027 8 1PZ 0.00277 -0.01447 -0.01962 -0.06230 -0.02908 9 3 C 1S 0.00705 0.08896 0.09918 0.47089 -0.02682 10 1PX 0.01914 0.03849 0.02248 0.13191 0.00497 11 1PY -0.00760 -0.02374 0.06802 -0.03094 0.04025 12 1PZ -0.00276 0.01454 -0.01951 0.06228 0.02911 13 4 C 1S 0.21311 0.16677 0.39957 0.00835 -0.18675 14 1PX -0.23195 0.01934 0.04586 -0.01075 -0.05086 15 1PY -0.03809 -0.11588 0.14237 0.01540 -0.36975 16 1PZ -0.34147 0.15096 0.14493 0.01122 0.00754 17 5 C 1S -0.35172 -0.34042 -0.00641 0.07378 -0.15153 18 1PX -0.24861 0.13158 -0.05829 -0.04253 -0.07864 19 1PY -0.03107 0.05529 -0.03304 0.00476 0.28431 20 1PZ -0.17382 0.15569 -0.08049 -0.07038 -0.10148 21 6 C 1S 0.35248 0.34043 -0.00620 -0.07373 0.15113 22 1PX 0.24882 -0.13147 -0.05838 0.04254 0.07868 23 1PY -0.03150 0.05529 0.03336 0.00472 0.28461 24 1PZ 0.17410 -0.15550 -0.08062 0.07037 0.10186 25 7 H 1S 0.14795 -0.00142 -0.38453 0.00014 -0.43419 26 8 H 1S 0.00311 0.07161 -0.07822 0.40764 0.02322 27 9 H 1S -0.00308 -0.07167 -0.07832 -0.40780 -0.02321 28 10 H 1S 0.20193 -0.31392 -0.32134 0.00300 0.02494 29 11 H 1S 0.04785 0.39990 -0.05170 -0.11423 -0.11005 30 12 H 1S -0.04834 -0.39975 -0.05184 0.11419 0.11066 31 13 H 1S -0.14898 0.00148 -0.38410 -0.00019 0.43432 32 14 H 1S -0.00437 -0.03595 -0.10348 -0.25317 0.01888 33 15 H 1S 0.00444 0.03598 -0.10362 0.25296 -0.01875 34 16 H 1S -0.20120 0.31416 -0.32124 -0.00304 -0.02444 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24446 0.24461 0.24928 1 1 C 1S 0.09234 -0.00057 0.10181 0.31166 2 1PX -0.12662 0.00490 0.04620 0.02337 3 1PY -0.14292 -0.02433 0.01142 0.08955 4 1PZ -0.22876 -0.01014 0.05709 0.17355 5 2 C 1S -0.04517 -0.10960 -0.35868 -0.06473 6 1PX -0.00382 0.16365 -0.05332 0.01039 7 1PY 0.03322 -0.00357 0.27296 0.01614 8 1PZ 0.00740 0.45135 0.04480 -0.00108 9 3 C 1S -0.04513 0.10551 -0.35969 0.06485 10 1PX -0.00374 -0.16445 -0.05117 -0.01039 11 1PY -0.03331 -0.00708 -0.27286 0.01624 12 1PZ 0.00753 -0.45095 0.05017 0.00103 13 4 C 1S 0.09264 0.00187 0.10164 -0.31175 14 1PX -0.12672 -0.00437 0.04627 -0.02358 15 1PY 0.14344 -0.02436 -0.01119 0.08965 16 1PZ -0.22866 0.01074 0.05691 -0.17366 17 5 C 1S -0.29807 -0.01255 0.01768 -0.06276 18 1PX 0.06807 -0.01055 -0.03844 0.19802 19 1PY -0.24365 0.02373 0.01489 -0.05209 20 1PZ 0.12814 -0.01417 -0.02854 0.26127 21 6 C 1S -0.29838 0.01267 0.01760 0.06267 22 1PX 0.06797 0.01010 -0.03865 -0.19793 23 1PY 0.24329 0.02363 -0.01514 -0.05200 24 1PZ 0.12821 0.01387 -0.02883 -0.26127 25 7 H 1S -0.19889 -0.02477 -0.06156 -0.10422 26 8 H 1S 0.04094 -0.26914 0.33306 0.05585 27 9 H 1S 0.04087 0.27309 0.32975 -0.05597 28 10 H 1S 0.17191 -0.01675 -0.12830 0.38449 29 11 H 1S 0.39633 -0.01121 -0.05128 0.28377 30 12 H 1S 0.39639 0.01072 -0.05155 -0.28365 31 13 H 1S -0.19951 0.02386 -0.06169 0.10424 32 14 H 1S 0.04575 -0.42424 0.37656 -0.05683 33 15 H 1S 0.04565 0.42832 0.37184 0.05668 34 16 H 1S 0.17197 0.01526 -0.12858 -0.38428 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12396 2 1PX 0.03119 0.98517 3 1PY -0.03049 0.00290 1.08812 4 1PZ 0.03544 0.02437 0.04794 1.07117 5 2 C 1S 0.01374 0.10903 0.04830 -0.06668 1.11901 6 1PX -0.13453 -0.39975 -0.14918 0.22183 0.01109 7 1PY -0.01943 -0.08579 -0.01736 0.04987 -0.05837 8 1PZ 0.04803 0.17373 0.05798 -0.09417 -0.00603 9 3 C 1S -0.00426 0.00869 -0.00408 -0.01253 0.30556 10 1PX 0.03245 0.00866 0.00737 0.01818 -0.07397 11 1PY -0.00092 0.02250 0.01019 -0.01455 -0.49432 12 1PZ -0.01398 -0.00303 -0.00282 -0.00980 0.03052 13 4 C 1S -0.03375 -0.04139 -0.02947 0.01850 -0.00428 14 1PX -0.04138 -0.22927 -0.07230 0.12786 0.00869 15 1PY 0.02944 0.07217 0.02696 -0.04452 0.00408 16 1PZ 0.01852 0.12805 0.04466 -0.11509 -0.01256 17 5 C 1S -0.00276 0.00242 -0.01311 -0.00891 -0.00624 18 1PX 0.00709 0.00222 0.01875 0.01477 -0.03934 19 1PY 0.00748 -0.02566 0.01552 -0.00069 0.00578 20 1PZ -0.01580 0.02077 -0.00113 -0.01488 0.02950 21 6 C 1S 0.29854 -0.33403 0.25609 -0.27036 -0.00181 22 1PX 0.36415 0.19645 0.34429 -0.51657 -0.02103 23 1PY -0.23881 0.30675 -0.06642 0.18067 -0.00430 24 1PZ 0.25173 -0.62765 0.12758 0.07681 0.02367 25 7 H 1S 0.55285 0.07297 -0.80671 -0.10576 -0.00498 26 8 H 1S -0.00044 0.02488 0.00040 -0.01251 0.55472 27 9 H 1S 0.00897 0.03440 0.01419 -0.02079 -0.00972 28 10 H 1S 0.00453 0.00086 0.01641 0.00242 -0.00851 29 11 H 1S 0.03982 -0.05909 0.02667 -0.02002 0.00346 30 12 H 1S -0.01269 0.01418 -0.00702 0.02011 0.00422 31 13 H 1S 0.01343 0.01323 0.00996 -0.00218 0.00903 32 14 H 1S 0.00880 0.03337 0.01340 -0.01839 -0.00744 33 15 H 1S 0.00667 0.01391 0.00272 -0.01082 0.55444 34 16 H 1S 0.55216 0.24660 0.30641 0.70783 0.00531 6 7 8 9 10 6 1PX 1.02285 7 1PY -0.00965 1.02276 8 1PZ 0.03900 0.00819 1.11573 9 3 C 1S -0.07395 0.49432 0.03006 1.11902 10 1PX 0.66173 0.05183 -0.22472 0.01114 1.02282 11 1PY -0.05173 -0.64643 0.02039 0.05839 0.00965 12 1PZ -0.22483 -0.01978 0.19355 -0.00611 0.03903 13 4 C 1S 0.03245 0.00091 -0.01399 0.01371 -0.13449 14 1PX 0.00866 -0.02248 -0.00305 0.10890 -0.39964 15 1PY -0.00738 0.01016 0.00282 -0.04818 0.14891 16 1PZ 0.01818 0.01455 -0.00979 -0.06668 0.22205 17 5 C 1S 0.01328 0.00012 -0.00547 -0.00181 0.00222 18 1PX 0.21610 0.02929 -0.08623 -0.02102 -0.00767 19 1PY -0.02315 -0.00577 0.01107 0.00428 -0.00048 20 1PZ -0.17255 -0.02461 0.06740 0.02368 0.01321 21 6 C 1S 0.00221 0.00068 0.00571 -0.00624 0.01329 22 1PX -0.00767 0.02389 -0.00271 -0.03930 0.21619 23 1PY 0.00049 0.00599 -0.00784 -0.00580 0.02328 24 1PZ 0.01321 -0.02095 0.00323 0.02945 -0.17254 25 7 H 1S 0.00256 -0.00107 -0.00024 0.00903 0.00545 26 8 H 1S 0.38386 -0.39832 0.59536 -0.00970 0.01902 27 9 H 1S 0.01901 -0.01502 -0.01895 0.55477 0.38379 28 10 H 1S 0.05382 0.00734 -0.01923 0.00532 -0.02225 29 11 H 1S -0.00329 -0.00006 0.00160 0.00420 -0.02528 30 12 H 1S -0.02532 -0.00143 0.00861 0.00346 -0.00329 31 13 H 1S 0.00542 0.01366 -0.00214 -0.00498 0.00257 32 14 H 1S 0.01681 -0.01202 0.00266 0.55446 -0.14463 33 15 H 1S -0.14419 -0.39679 -0.69499 -0.00745 0.01686 34 16 H 1S -0.02224 0.00134 0.01235 -0.00850 0.05386 11 12 13 14 15 11 1PY 1.02276 12 1PZ -0.00811 1.11570 13 4 C 1S 0.01942 0.04805 1.12397 14 1PX 0.08574 0.17381 0.03121 0.98522 15 1PY -0.01730 -0.05793 0.03048 -0.00297 1.08815 16 1PZ -0.04992 -0.09435 0.03542 0.02439 -0.04792 17 5 C 1S -0.00068 0.00571 0.29854 -0.33406 -0.25615 18 1PX -0.02388 -0.00272 0.36414 0.19633 -0.34405 19 1PY 0.00598 0.00784 0.23886 -0.30654 -0.06659 20 1PZ 0.02096 0.00324 0.25170 -0.62773 -0.12781 21 6 C 1S -0.00012 -0.00548 -0.00277 0.00241 0.01312 22 1PX -0.02932 -0.08632 0.00709 0.00221 -0.01877 23 1PY -0.00579 -0.01112 -0.00748 0.02566 0.01553 24 1PZ 0.02463 0.06743 -0.01580 0.02080 0.00115 25 7 H 1S -0.01367 -0.00214 0.01343 0.01322 -0.00995 26 8 H 1S 0.01500 -0.01898 0.00896 0.03436 -0.01415 27 9 H 1S 0.39890 0.59496 -0.00044 0.02491 -0.00039 28 10 H 1S -0.00135 0.01238 0.55216 0.24709 -0.30655 29 11 H 1S 0.00142 0.00860 -0.01269 0.01421 0.00701 30 12 H 1S 0.00007 0.00160 0.03981 -0.05914 -0.02668 31 13 H 1S 0.00105 -0.00026 0.55286 0.07256 0.80677 32 14 H 1S 0.39620 -0.69524 0.00667 0.01390 -0.00272 33 15 H 1S 0.01202 0.00263 0.00883 0.03343 -0.01341 34 16 H 1S -0.00734 -0.01927 0.00452 0.00086 -0.01640 16 17 18 19 20 16 1PZ 1.07116 17 5 C 1S -0.27028 1.10057 18 1PX -0.51671 -0.05281 1.00954 19 1PY -0.18076 0.02899 -0.02693 0.99307 20 1PZ 0.07715 -0.03458 0.00526 -0.02304 1.05068 21 6 C 1S -0.00890 0.28490 -0.01649 -0.48757 0.03080 22 1PX 0.01476 -0.01670 0.36970 0.01382 -0.24243 23 1PY 0.00068 0.48756 -0.01337 -0.64805 0.01633 24 1PZ -0.01489 0.03099 -0.24234 -0.01671 0.31145 25 7 H 1S -0.00218 0.04893 -0.00307 -0.06706 0.00970 26 8 H 1S -0.02079 0.00203 0.00865 -0.00212 -0.00719 27 9 H 1S -0.01254 0.00801 -0.03161 0.00794 0.03353 28 10 H 1S 0.70759 0.00167 -0.02993 -0.00607 0.00069 29 11 H 1S 0.02010 0.56719 -0.42564 0.38008 -0.56403 30 12 H 1S -0.01998 -0.01954 0.00766 0.01995 -0.01000 31 13 H 1S -0.10552 -0.01343 -0.01604 -0.00251 -0.00265 32 14 H 1S -0.01080 0.00072 -0.02820 0.00428 0.02077 33 15 H 1S -0.01844 0.00161 0.00247 0.00098 -0.00104 34 16 H 1S 0.00241 -0.01653 0.03881 0.01709 -0.03440 21 22 23 24 25 21 6 C 1S 1.10056 22 1PX -0.05278 1.00956 23 1PY -0.02899 0.02693 0.99309 24 1PZ -0.03463 0.00523 0.02302 1.05072 25 7 H 1S -0.01342 -0.01603 0.00251 -0.00266 0.86534 26 8 H 1S 0.00802 -0.03159 -0.00796 0.03351 0.00680 27 9 H 1S 0.00204 0.00864 0.00212 -0.00718 -0.00197 28 10 H 1S -0.01653 0.03881 -0.01707 -0.03439 0.00060 29 11 H 1S -0.01954 0.00767 -0.01995 -0.01001 -0.01274 30 12 H 1S 0.56720 -0.42540 -0.38005 -0.56421 -0.01992 31 13 H 1S 0.04892 -0.00310 0.06705 0.00972 0.00219 32 14 H 1S 0.00161 0.00247 -0.00098 -0.00104 -0.00232 33 15 H 1S 0.00072 -0.02827 -0.00430 0.02082 0.00620 34 16 H 1S 0.00168 -0.02994 0.00606 0.00070 -0.00634 26 27 28 29 30 26 8 H 1S 0.86256 27 9 H 1S -0.02604 0.86254 28 10 H 1S 0.00586 0.00610 0.85079 29 11 H 1S 0.00247 0.00014 0.07759 0.86250 30 12 H 1S 0.00014 0.00247 0.00759 -0.01510 0.86249 31 13 H 1S -0.00197 0.00681 -0.00634 -0.01992 -0.01274 32 14 H 1S 0.07692 -0.01061 0.00105 0.00670 0.00308 33 15 H 1S -0.01059 0.07691 0.00253 0.00308 0.00669 34 16 H 1S 0.00609 0.00584 0.04882 0.00759 0.07759 31 32 33 34 31 13 H 1S 0.86534 32 14 H 1S 0.00618 0.85614 33 15 H 1S -0.00233 -0.02616 0.85614 34 16 H 1S 0.00060 0.00252 0.00104 0.85079 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12396 2 1PX 0.00000 0.98517 3 1PY 0.00000 0.00000 1.08812 4 1PZ 0.00000 0.00000 0.00000 1.07117 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11901 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.02285 7 1PY 0.00000 1.02276 8 1PZ 0.00000 0.00000 1.11573 9 3 C 1S 0.00000 0.00000 0.00000 1.11902 10 1PX 0.00000 0.00000 0.00000 0.00000 1.02282 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.02276 12 1PZ 0.00000 1.11570 13 4 C 1S 0.00000 0.00000 1.12397 14 1PX 0.00000 0.00000 0.00000 0.98522 15 1PY 0.00000 0.00000 0.00000 0.00000 1.08815 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.07116 17 5 C 1S 0.00000 1.10057 18 1PX 0.00000 0.00000 1.00954 19 1PY 0.00000 0.00000 0.00000 0.99307 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.05068 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10056 22 1PX 0.00000 1.00956 23 1PY 0.00000 0.00000 0.99309 24 1PZ 0.00000 0.00000 0.00000 1.05072 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86534 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.86256 27 9 H 1S 0.00000 0.86254 28 10 H 1S 0.00000 0.00000 0.85079 29 11 H 1S 0.00000 0.00000 0.00000 0.86250 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86249 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.86534 32 14 H 1S 0.00000 0.85614 33 15 H 1S 0.00000 0.00000 0.85614 34 16 H 1S 0.00000 0.00000 0.00000 0.85079 Gross orbital populations: 1 1 1 C 1S 1.12396 2 1PX 0.98517 3 1PY 1.08812 4 1PZ 1.07117 5 2 C 1S 1.11901 6 1PX 1.02285 7 1PY 1.02276 8 1PZ 1.11573 9 3 C 1S 1.11902 10 1PX 1.02282 11 1PY 1.02276 12 1PZ 1.11570 13 4 C 1S 1.12397 14 1PX 0.98522 15 1PY 1.08815 16 1PZ 1.07116 17 5 C 1S 1.10057 18 1PX 1.00954 19 1PY 0.99307 20 1PZ 1.05068 21 6 C 1S 1.10056 22 1PX 1.00956 23 1PY 0.99309 24 1PZ 1.05072 25 7 H 1S 0.86534 26 8 H 1S 0.86256 27 9 H 1S 0.86254 28 10 H 1S 0.85079 29 11 H 1S 0.86250 30 12 H 1S 0.86249 31 13 H 1S 0.86534 32 14 H 1S 0.85614 33 15 H 1S 0.85614 34 16 H 1S 0.85079 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268427 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.280355 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.280298 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.268498 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.153868 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153921 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865341 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862556 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862541 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850788 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862505 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862492 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.865339 0.000000 0.000000 0.000000 14 H 0.000000 0.856140 0.000000 0.000000 15 H 0.000000 0.000000 0.856141 0.000000 16 H 0.000000 0.000000 0.000000 0.850792 Mulliken charges: 1 1 C -0.268427 2 C -0.280355 3 C -0.280298 4 C -0.268498 5 C -0.153868 6 C -0.153921 7 H 0.134659 8 H 0.137444 9 H 0.137459 10 H 0.149212 11 H 0.137495 12 H 0.137508 13 H 0.134661 14 H 0.143860 15 H 0.143859 16 H 0.149208 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015440 2 C 0.000947 3 C 0.001021 4 C 0.015375 5 C -0.016372 6 C -0.016412 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5315 Y= -0.0002 Z= 0.1476 Tot= 0.5516 N-N= 1.440462327391D+02 E-N=-2.461423816773D+02 KE=-2.102706522622D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057661 -1.075203 2 O -0.952673 -0.971437 3 O -0.926229 -0.941268 4 O -0.805957 -0.818317 5 O -0.751847 -0.777571 6 O -0.656493 -0.680201 7 O -0.619265 -0.613089 8 O -0.588262 -0.586497 9 O -0.530481 -0.499583 10 O -0.512339 -0.489798 11 O -0.501748 -0.505151 12 O -0.462280 -0.453811 13 O -0.461053 -0.480596 14 O -0.440218 -0.447710 15 O -0.429256 -0.457709 16 O -0.327554 -0.360860 17 O -0.325334 -0.354731 18 V 0.017322 -0.260070 19 V 0.030661 -0.254567 20 V 0.098260 -0.218326 21 V 0.184942 -0.168046 22 V 0.193660 -0.188147 23 V 0.209692 -0.151712 24 V 0.210104 -0.237052 25 V 0.216294 -0.211581 26 V 0.218233 -0.178862 27 V 0.224914 -0.243719 28 V 0.229017 -0.244548 29 V 0.234955 -0.245863 30 V 0.238251 -0.189018 31 V 0.239730 -0.207078 32 V 0.244459 -0.201740 33 V 0.244614 -0.228606 34 V 0.249276 -0.209642 Total kinetic energy from orbitals=-2.102706522622D+01 1|1| IMPERIAL COLLEGE-CHWS-280|FTS|RPM6|ZDO|C6H10|SPK15|24-Jan-2018|0| |# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ul trafine pop=full gfprint||TS_TSPM6||0,1|C,0.9319507285,1.1360794808,0. 4758695667|C,-1.035836205,1.2234427804,-0.2935241401|C,-1.6126271472,- 0.031553816,-0.253500234|C,-0.2453652926,-1.4256250994,0.5588665589|C, 0.8502444082,-1.1791753816,-0.2427712585|C,1.4391311836,0.10251901,-0. 2844713119|H,1.2754519516,2.1521392181,0.33374604|H,-1.2843236137,1.97 34950363,0.4468280463|H,-2.3253267179,-0.2916764803,0.5190300748|H,-0. 379381514,-0.9257294965,1.5131017585|H,1.1681446171,-1.9186485703,-0.9 772860342|H,2.1886845355,0.3028265921,-1.0495963935|H,-0.7950824989,-2 .3541433755,0.4799894048|H,-1.6925131384,-0.6314441968,-1.1520190069|H ,-0.6553364724,1.6269105034,-1.2241406298|H,0.4897181757,0.9637257953, 1.4521705589||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMSD=7.9 53e-009|RMSF=1.815e-005|Dipole=-0.1900668,0.0892457,0.0548977|PG=C01 [ X(C6H10)]||@ WERE I TO AWAIT PERFECTION, MY BOOK WOULD NEVER BE FINISHED. -- HISTORY OF CHINESE WRITING TAI T'UNG, 13TH CENTURY Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 12:08:58 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\Exercise 1\TS_TSPM6.chk" -------- TS_TSPM6 -------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.9319507285,1.1360794808,0.4758695667 C,0,-1.035836205,1.2234427804,-0.2935241401 C,0,-1.6126271472,-0.031553816,-0.253500234 C,0,-0.2453652926,-1.4256250994,0.5588665589 C,0,0.8502444082,-1.1791753816,-0.2427712585 C,0,1.4391311836,0.10251901,-0.2844713119 H,0,1.2754519516,2.1521392181,0.33374604 H,0,-1.2843236137,1.9734950363,0.4468280463 H,0,-2.3253267179,-0.2916764803,0.5190300748 H,0,-0.379381514,-0.9257294965,1.5131017585 H,0,1.1681446171,-1.9186485703,-0.9772860342 H,0,2.1886845355,0.3028265921,-1.0495963935 H,0,-0.7950824989,-2.3541433755,0.4799894048 H,0,-1.6925131384,-0.6314441968,-1.1520190069 H,0,-0.6553364724,1.6269105034,-1.2241406298 H,0,0.4897181757,0.9637257953,1.4521705589 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.3797 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0819 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0856 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3818 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0828 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.0833 calculate D2E/DX2 analytically ! ! R7 R(3,4) 2.1149 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0828 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0833 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3798 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0856 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.0819 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.4111 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.0897 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0897 calculate D2E/DX2 analytically ! ! A1 A(6,1,7) 120.9578 calculate D2E/DX2 analytically ! ! A2 A(6,1,16) 121.7651 calculate D2E/DX2 analytically ! ! A3 A(7,1,16) 113.3647 calculate D2E/DX2 analytically ! ! A4 A(3,2,8) 120.9002 calculate D2E/DX2 analytically ! ! A5 A(3,2,15) 120.6476 calculate D2E/DX2 analytically ! ! A6 A(8,2,15) 114.2032 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 109.8739 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.9051 calculate D2E/DX2 analytically ! ! A9 A(2,3,14) 120.6439 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 89.6057 calculate D2E/DX2 analytically ! ! A11 A(4,3,14) 90.0716 calculate D2E/DX2 analytically ! ! A12 A(9,3,14) 114.2169 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 99.9299 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 87.3802 calculate D2E/DX2 analytically ! ! A15 A(3,4,13) 102.0769 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 121.769 calculate D2E/DX2 analytically ! ! A17 A(5,4,13) 120.9568 calculate D2E/DX2 analytically ! ! A18 A(10,4,13) 113.3636 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 120.7159 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 120.1376 calculate D2E/DX2 analytically ! ! A21 A(6,5,11) 118.3403 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 120.7115 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 120.1398 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 118.3448 calculate D2E/DX2 analytically ! ! D1 D(7,1,6,5) -170.258 calculate D2E/DX2 analytically ! ! D2 D(7,1,6,12) -0.6951 calculate D2E/DX2 analytically ! ! D3 D(16,1,6,5) 33.4854 calculate D2E/DX2 analytically ! ! D4 D(16,1,6,12) -156.9517 calculate D2E/DX2 analytically ! ! D5 D(8,2,3,4) -101.9981 calculate D2E/DX2 analytically ! ! D6 D(8,2,3,9) -0.0014 calculate D2E/DX2 analytically ! ! D7 D(8,2,3,14) 155.5455 calculate D2E/DX2 analytically ! ! D8 D(15,2,3,4) 102.499 calculate D2E/DX2 analytically ! ! D9 D(15,2,3,9) -155.5043 calculate D2E/DX2 analytically ! ! D10 D(15,2,3,14) 0.0426 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) -52.0923 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,10) 69.7141 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,13) -176.9466 calculate D2E/DX2 analytically ! ! D14 D(9,3,4,5) -175.026 calculate D2E/DX2 analytically ! ! D15 D(9,3,4,10) -53.2196 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,13) 60.1197 calculate D2E/DX2 analytically ! ! D17 D(14,3,4,5) 70.757 calculate D2E/DX2 analytically ! ! D18 D(14,3,4,10) -167.4365 calculate D2E/DX2 analytically ! ! D19 D(14,3,4,13) -54.0973 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,6) 59.6139 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,11) -109.9337 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) -33.472 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,11) 156.9803 calculate D2E/DX2 analytically ! ! D24 D(13,4,5,6) 170.2663 calculate D2E/DX2 analytically ! ! D25 D(13,4,5,11) 0.7187 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,1) 0.0219 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,12) -169.7244 calculate D2E/DX2 analytically ! ! D28 D(11,5,6,1) 169.7535 calculate D2E/DX2 analytically ! ! D29 D(11,5,6,12) 0.0072 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.931951 1.136079 0.475870 2 6 0 -1.035836 1.223443 -0.293524 3 6 0 -1.612627 -0.031554 -0.253500 4 6 0 -0.245365 -1.425625 0.558867 5 6 0 0.850244 -1.179175 -0.242771 6 6 0 1.439131 0.102519 -0.284471 7 1 0 1.275452 2.152139 0.333746 8 1 0 -1.284324 1.973495 0.446828 9 1 0 -2.325327 -0.291676 0.519030 10 1 0 -0.379382 -0.925729 1.513102 11 1 0 1.168145 -1.918649 -0.977286 12 1 0 2.188685 0.302827 -1.049596 13 1 0 -0.795082 -2.354143 0.479989 14 1 0 -1.692513 -0.631444 -1.152019 15 1 0 -0.655336 1.626911 -1.224141 16 1 0 0.489718 0.963726 1.452171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.114659 0.000000 3 C 2.893134 1.381776 0.000000 4 C 2.820513 2.892918 2.114895 0.000000 5 C 2.425598 3.054906 2.717147 1.379754 0.000000 6 C 1.379709 2.716986 3.054859 2.425690 1.411123 7 H 1.081929 2.568657 3.668020 3.894093 3.407467 8 H 2.369384 1.082795 2.149061 3.556122 3.869271 9 H 3.556713 2.149097 1.082778 2.369318 3.384117 10 H 2.654524 2.883361 2.332665 1.085551 2.158542 11 H 3.390990 3.898436 3.437686 2.144959 1.089676 12 H 2.144933 3.437545 3.898147 3.391061 2.153768 13 H 3.894139 3.668161 2.569204 1.081923 2.147099 14 H 3.558366 2.146822 1.083322 2.377412 2.755423 15 H 2.377063 1.083334 2.146870 3.558815 3.332263 16 H 1.085559 2.332856 2.884398 2.654682 2.755872 6 7 8 9 10 6 C 0.000000 7 H 2.147074 0.000000 8 H 3.384163 2.568492 0.000000 9 H 3.869386 4.355706 2.493973 0.000000 10 H 2.756003 3.688174 3.218907 2.275281 0.000000 11 H 2.153728 4.278041 4.815754 4.134047 3.095603 12 H 1.089665 2.483463 4.134272 4.815633 3.830370 13 H 3.407536 4.961359 4.355331 2.568451 1.811214 14 H 3.331447 4.331818 3.083608 1.818873 2.985597 15 H 2.755638 2.535906 1.818758 3.083584 3.752948 16 H 2.158469 1.811236 2.275428 3.220445 2.080646 11 12 13 14 15 11 H 0.000000 12 H 2.445748 0.000000 13 H 2.483459 4.278082 0.000000 14 H 3.141781 3.993375 2.537031 0.000000 15 H 3.994623 3.141993 4.332710 2.486182 0.000000 16 H 3.830222 3.095499 3.688374 3.753466 2.985566 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.379547 -1.410299 0.509575 2 6 0 1.456590 -0.690738 -0.253719 3 6 0 1.456519 0.691038 -0.254276 4 6 0 -0.379741 1.410214 0.509736 5 6 0 -1.260417 0.705453 -0.284898 6 6 0 -1.260174 -0.705670 -0.285152 7 1 0 -0.265637 -2.480675 0.400542 8 1 0 1.984165 -1.246466 0.511315 9 1 0 1.983983 1.247507 0.510270 10 1 0 -0.063772 1.040174 1.480125 11 1 0 -1.846741 1.222766 -1.043847 12 1 0 -1.846193 -1.222981 -1.044322 13 1 0 -0.266415 2.480683 0.401069 14 1 0 1.292362 1.242830 -1.171972 15 1 0 1.293176 -1.243353 -1.171066 16 1 0 -0.064303 -1.040472 1.480291 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992476 3.8659608 2.4555086 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.717240036931 -2.665078805785 0.962957498598 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.752555976250 -1.305306058726 -0.479459208812 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 2.752421433056 1.305872794828 -0.480512912467 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -0.717606935575 2.664917723455 0.963261928588 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -2.381843524748 1.333112856000 -0.538378673241 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -2.381383252356 -1.333522348103 -0.538859713386 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -0.501980797005 -4.687797265893 0.756915344311 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 3.749528928405 -2.355479801630 0.966244708689 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 3.749184466770 2.357446206612 0.964270890614 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -0.120510926242 1.965643983866 2.797031166677 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 -3.489835615624 2.310693338673 -1.972584962800 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 -3.488799663719 -2.311100032097 -1.973483403928 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 -0.503451679344 4.687812269376 0.757909939734 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 2.442210352881 2.348607397423 -2.214706143601 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 2.443748769619 -2.349595887979 -2.212994924327 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 -0.121515793913 -1.966207178360 2.797343868950 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 144.0462327391 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\Exercise 1\TS_TSPM6.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) = 0.112860211146 A.U. after 2 cycles NFock= 1 Conv=0.20D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.26D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.41D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.47D-07 Max=1.94D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=3.96D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.69D-09 Max=4.58D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 54.49 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 -- -1.05766 -0.95267 -0.92623 -0.80596 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46228 -0.46105 -0.44022 -0.42926 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03066 0.09826 0.18494 0.19366 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21823 0.22491 Alpha virt. eigenvalues -- 0.22902 0.23495 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24461 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92623 -0.80596 -0.75185 1 1 C 1S 0.34942 -0.08937 -0.47055 0.36863 -0.04139 2 1PX -0.04150 0.11785 0.05602 0.05852 0.16479 3 1PY 0.09846 -0.03981 0.01115 -0.08497 -0.02306 4 1PZ -0.05785 0.03548 0.05756 0.12103 0.05068 5 2 C 1S 0.27702 0.50619 -0.11937 -0.12790 0.40903 6 1PX -0.04594 0.04484 0.03281 -0.05738 0.03701 7 1PY 0.06283 0.14403 0.08516 -0.08320 -0.27843 8 1PZ 0.01252 -0.00516 -0.01092 0.06221 -0.00311 9 3 C 1S 0.27698 0.50622 0.11928 -0.12811 -0.40899 10 1PX -0.04592 0.04482 -0.03283 -0.05737 -0.03686 11 1PY -0.06286 -0.14401 0.08514 0.08309 -0.27844 12 1PZ 0.01258 -0.00504 0.01092 0.06217 0.00327 13 4 C 1S 0.34932 -0.08922 0.47061 0.36871 0.04121 14 1PX -0.04148 0.11782 -0.05609 0.05845 -0.16479 15 1PY -0.09846 0.03982 0.01109 0.08495 -0.02310 16 1PZ -0.05783 0.03546 -0.05756 0.12102 -0.05070 17 5 C 1S 0.42076 -0.30394 0.28796 -0.26957 0.18326 18 1PX 0.08920 0.01584 0.08310 0.14988 -0.01609 19 1PY -0.06852 0.06945 0.20464 0.20399 0.12108 20 1PZ 0.05896 -0.01159 0.06469 0.17740 0.00866 21 6 C 1S 0.42082 -0.30403 -0.28775 -0.26968 -0.18312 22 1PX 0.08918 0.01584 -0.08314 0.14992 0.01596 23 1PY 0.06849 -0.06939 0.20469 -0.20392 0.12119 24 1PZ 0.05903 -0.01164 -0.06469 0.17735 -0.00874 25 7 H 1S 0.12148 -0.01631 -0.22680 0.21650 0.00734 26 8 H 1S 0.11320 0.21069 -0.07932 -0.01899 0.28971 27 9 H 1S 0.11318 0.21070 0.07930 -0.01911 -0.28971 28 10 H 1S 0.16152 -0.00769 0.17525 0.23629 -0.03406 29 11 H 1S 0.13872 -0.12359 0.13524 -0.18303 0.11916 30 12 H 1S 0.13874 -0.12363 -0.13515 -0.18308 -0.11905 31 13 H 1S 0.12143 -0.01627 0.22680 0.21654 -0.00740 32 14 H 1S 0.11891 0.19665 0.08202 -0.05948 -0.27192 33 15 H 1S 0.11892 0.19664 -0.08210 -0.05933 0.27198 34 16 H 1S 0.16154 -0.00778 -0.17523 0.23628 0.03392 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 1 1 C 1S -0.23981 -0.06009 -0.00916 -0.00425 -0.02882 2 1PX -0.14987 0.01540 0.08304 0.24092 -0.00964 3 1PY 0.11916 0.34623 -0.09875 -0.04823 0.04883 4 1PZ -0.25304 0.15543 0.15886 0.30682 -0.14792 5 2 C 1S 0.14380 -0.01031 -0.00306 -0.02075 -0.02210 6 1PX 0.03190 -0.00560 0.20019 -0.10985 0.11571 7 1PY -0.09363 0.09571 -0.04447 -0.19083 -0.56139 8 1PZ -0.04960 0.13628 0.42619 -0.22187 0.02999 9 3 C 1S -0.14382 -0.01039 -0.00302 -0.02075 -0.02205 10 1PX -0.03178 -0.00557 0.20027 -0.10996 0.11563 11 1PY -0.09370 -0.09565 0.04487 0.19063 0.56145 12 1PZ 0.04982 0.13629 0.42616 -0.22205 0.02970 13 4 C 1S 0.23980 -0.06009 -0.00928 -0.00418 -0.02872 14 1PX 0.14994 0.01563 0.08312 0.24101 -0.00979 15 1PY 0.11919 -0.34620 0.09875 0.04818 -0.04923 16 1PZ 0.25299 0.15533 0.15871 0.30679 -0.14775 17 5 C 1S -0.28058 -0.00137 0.02508 -0.01990 0.01978 18 1PX 0.07048 0.13029 -0.20765 -0.18646 0.14035 19 1PY -0.16661 -0.29727 -0.03798 -0.28613 -0.05530 20 1PZ 0.11733 0.23159 -0.13232 -0.16013 0.07088 21 6 C 1S 0.28061 -0.00136 0.02504 -0.01987 0.01975 22 1PX -0.07044 0.13018 -0.20763 -0.18659 0.14018 23 1PY -0.16663 0.29723 0.03797 0.28609 0.05531 24 1PZ -0.11749 0.23172 -0.13225 -0.16014 0.07069 25 7 H 1S -0.18740 -0.26315 0.05774 0.03530 -0.03372 26 8 H 1S 0.07769 0.02124 0.28215 -0.07457 0.25512 27 9 H 1S -0.07765 0.02115 0.28220 -0.07459 0.25526 28 10 H 1S 0.24393 0.14806 0.10455 0.23690 -0.10515 29 11 H 1S -0.25957 -0.24392 0.13834 0.04721 -0.10229 30 12 H 1S 0.25965 -0.24393 0.13826 0.04729 -0.10214 31 13 H 1S 0.18743 -0.26309 0.05771 0.03528 -0.03403 32 14 H 1S -0.12480 -0.11912 -0.24212 0.19871 0.17003 33 15 H 1S 0.12468 -0.11913 -0.24208 0.19866 0.17016 34 16 H 1S -0.24395 0.14806 0.10467 0.23683 -0.10538 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46228 -0.46105 -0.44022 -0.42926 1 1 C 1S 0.05072 0.00720 0.05267 -0.00569 -0.01051 2 1PX -0.08774 0.31268 -0.11439 0.07394 0.10619 3 1PY 0.48462 -0.04600 -0.01143 0.32994 0.05723 4 1PZ 0.11769 -0.22693 -0.29423 0.03714 0.23677 5 2 C 1S 0.02237 -0.01001 0.00111 -0.00354 -0.00034 6 1PX 0.00045 -0.30349 -0.11844 -0.16827 -0.15871 7 1PY -0.00381 0.03424 -0.00193 -0.10864 0.00081 8 1PZ 0.04534 0.18914 -0.27034 0.04948 -0.37570 9 3 C 1S -0.02233 -0.01008 -0.00108 -0.00361 0.00034 10 1PX -0.00010 -0.30296 0.11994 -0.16844 0.15841 11 1PY -0.00325 -0.03416 -0.00174 0.10862 0.00114 12 1PZ -0.04560 0.19004 0.26940 0.04903 0.37575 13 4 C 1S -0.05075 0.00687 -0.05270 -0.00578 0.01052 14 1PX 0.08723 0.31311 0.11321 0.07443 -0.10590 15 1PY 0.48475 0.04655 -0.01137 -0.32990 0.05664 16 1PZ -0.11754 -0.22572 0.29513 0.03767 -0.23676 17 5 C 1S -0.06367 -0.02299 0.06565 -0.04692 -0.02035 18 1PX -0.14291 0.28400 -0.25185 0.04194 0.14740 19 1PY 0.00406 -0.18458 0.02558 0.38715 0.00563 20 1PZ -0.20116 -0.27685 -0.20592 -0.19859 0.13726 21 6 C 1S 0.06368 -0.02321 -0.06551 -0.04700 0.02025 22 1PX 0.14271 0.28531 0.25049 0.04265 -0.14700 23 1PY 0.00405 0.18488 0.02524 -0.38706 0.00512 24 1PZ 0.20153 -0.27561 0.20735 -0.19817 -0.13791 25 7 H 1S -0.34735 0.08489 0.05375 -0.26968 -0.06283 26 8 H 1S 0.03509 -0.02534 -0.20547 0.00900 -0.28242 27 9 H 1S -0.03485 -0.02466 0.20548 0.00869 0.28232 28 10 H 1S -0.18670 -0.09083 0.20058 0.15875 -0.18440 29 11 H 1S 0.12691 -0.05373 0.27260 0.22279 -0.16178 30 12 H 1S -0.12701 -0.05511 -0.27258 0.22219 0.16212 31 13 H 1S 0.34735 0.08490 -0.05385 -0.26975 0.06237 32 14 H 1S 0.02465 -0.09199 -0.19967 0.03147 -0.27942 33 15 H 1S -0.02431 -0.09143 0.20000 0.03117 0.27938 34 16 H 1S 0.18662 -0.09165 -0.20032 0.15827 0.18468 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03066 0.09826 1 1 C 1S -0.05726 0.04483 0.08128 0.01828 0.04929 2 1PX -0.46774 0.03803 0.47981 -0.02979 0.34803 3 1PY -0.15997 0.03922 0.14483 0.00653 0.09836 4 1PZ 0.26452 0.04091 -0.28352 0.02128 -0.17988 5 2 C 1S 0.02510 -0.07531 -0.04531 -0.07019 -0.05851 6 1PX 0.22073 0.47605 0.21356 0.48738 0.34851 7 1PY -0.02213 0.10011 0.04205 0.07031 0.05631 8 1PZ -0.11007 -0.18509 -0.09059 -0.19708 -0.14644 9 3 C 1S -0.02604 -0.07491 -0.04538 0.07000 0.05842 10 1PX -0.21504 0.47862 0.21457 -0.48699 -0.34840 11 1PY -0.02329 -0.09987 -0.04222 0.07023 0.05628 12 1PZ 0.10788 -0.18657 -0.09108 0.19702 0.14652 13 4 C 1S 0.05782 0.04412 0.08133 -0.01814 -0.04923 14 1PX 0.46819 0.03251 0.47975 0.03074 -0.34788 15 1PY -0.16015 -0.03731 -0.14454 0.00630 0.09805 16 1PZ -0.26436 0.04411 -0.28382 -0.02183 0.17999 17 5 C 1S 0.00043 -0.00640 0.00425 0.01681 -0.05371 18 1PX 0.20866 0.34041 -0.22864 -0.34374 0.30364 19 1PY -0.03537 -0.02153 0.04728 0.00925 -0.00280 20 1PZ -0.25597 -0.29516 0.20887 0.29274 -0.29857 21 6 C 1S -0.00053 -0.00638 0.00426 -0.01677 0.05367 22 1PX -0.20454 0.34303 -0.22923 0.34340 -0.30375 23 1PY -0.03520 0.02216 -0.04743 0.00935 -0.00299 24 1PZ 0.25234 -0.29808 0.20928 -0.29226 0.29853 25 7 H 1S 0.04127 -0.00896 -0.00709 0.00185 0.02130 26 8 H 1S 0.05207 -0.01034 -0.04855 0.04300 -0.00082 27 9 H 1S -0.05222 -0.00984 -0.04851 -0.04310 0.00077 28 10 H 1S 0.00720 0.09703 -0.01195 -0.07275 0.01732 29 11 H 1S 0.05374 0.00638 0.03353 -0.01095 0.00103 30 12 H 1S -0.05373 0.00694 0.03357 0.01103 -0.00101 31 13 H 1S -0.04138 -0.00849 -0.00712 -0.00185 -0.02126 32 14 H 1S -0.07578 -0.02301 -0.04269 -0.03127 -0.00191 33 15 H 1S 0.07559 -0.02399 -0.04280 0.03128 0.00196 34 16 H 1S -0.00604 0.09709 -0.01212 0.07276 -0.01736 21 22 23 24 25 V V V V V Eigenvalues -- 0.18494 0.19366 0.20969 0.21010 0.21629 1 1 C 1S 0.03954 -0.14393 -0.02934 -0.01837 -0.14494 2 1PX -0.13011 0.22010 0.00112 0.00918 0.10917 3 1PY 0.22591 -0.08914 0.00167 -0.04000 -0.40394 4 1PZ -0.02702 0.31190 -0.00570 -0.01830 -0.08042 5 2 C 1S 0.01086 0.00311 0.20497 -0.02656 -0.01613 6 1PX -0.00025 -0.01140 -0.06959 -0.17157 0.00051 7 1PY 0.02359 -0.00190 0.62765 0.01599 0.01632 8 1PZ 0.00049 -0.00452 0.02252 -0.39966 0.04767 9 3 C 1S -0.01088 0.00310 -0.20537 -0.02326 -0.01627 10 1PX 0.00024 -0.01142 0.06663 -0.17282 0.00048 11 1PY 0.02358 0.00184 0.62730 -0.02662 -0.01607 12 1PZ -0.00049 -0.00453 -0.02961 -0.39892 0.04768 13 4 C 1S -0.03949 -0.14403 0.02900 -0.01892 -0.14562 14 1PX 0.12988 0.22032 -0.00097 0.00922 0.10961 15 1PY 0.22588 0.08931 0.00221 0.03994 0.40417 16 1PZ 0.02690 0.31184 0.00542 -0.01825 -0.07930 17 5 C 1S -0.14351 0.07211 0.00644 0.02406 0.24255 18 1PX 0.05697 0.29677 0.00667 0.00118 0.07271 19 1PY 0.56923 0.06235 -0.03689 0.01756 0.15074 20 1PZ 0.04735 0.29516 -0.00627 0.00465 0.06995 21 6 C 1S 0.14346 0.07205 -0.00612 0.02411 0.24141 22 1PX -0.05730 0.29662 -0.00662 0.00119 0.07198 23 1PY 0.56925 -0.06208 -0.03713 -0.01689 -0.15062 24 1PZ -0.04734 0.29519 0.00637 0.00452 0.06951 25 7 H 1S 0.24695 0.04566 0.02640 -0.02849 -0.29857 26 8 H 1S 0.00908 0.00533 0.16881 0.41109 -0.02796 27 9 H 1S -0.00907 0.00537 -0.16204 0.41368 -0.02795 28 10 H 1S 0.07525 -0.20586 -0.01927 0.03870 0.28569 29 11 H 1S -0.11081 0.31076 0.01438 -0.02087 -0.16617 30 12 H 1S 0.11064 0.31087 -0.01461 -0.02063 -0.16589 31 13 H 1S -0.24692 0.04553 -0.02671 -0.02799 -0.29812 32 14 H 1S -0.00327 -0.00746 -0.16968 -0.36426 0.06331 33 15 H 1S 0.00331 -0.00748 0.16366 -0.36721 0.06331 34 16 H 1S -0.07515 -0.20598 0.01987 0.03847 0.28622 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22491 0.22902 0.23495 0.23825 1 1 C 1S -0.21345 -0.16701 0.39980 -0.00834 0.18649 2 1PX 0.23216 -0.01917 0.04581 0.01076 0.05083 3 1PY -0.03940 -0.11593 -0.14274 0.01536 -0.36976 4 1PZ 0.34144 -0.15112 0.14475 -0.01116 -0.00806 5 2 C 1S -0.00709 -0.08894 0.09931 -0.47069 0.02674 6 1PX -0.01920 -0.03849 0.02252 -0.13200 -0.00495 7 1PY -0.00755 -0.02377 -0.06788 -0.03116 0.04027 8 1PZ 0.00277 -0.01447 -0.01962 -0.06230 -0.02908 9 3 C 1S 0.00705 0.08896 0.09918 0.47089 -0.02682 10 1PX 0.01914 0.03849 0.02248 0.13191 0.00497 11 1PY -0.00760 -0.02374 0.06802 -0.03094 0.04025 12 1PZ -0.00276 0.01454 -0.01951 0.06228 0.02911 13 4 C 1S 0.21311 0.16677 0.39957 0.00835 -0.18675 14 1PX -0.23195 0.01934 0.04586 -0.01075 -0.05086 15 1PY -0.03809 -0.11588 0.14237 0.01540 -0.36975 16 1PZ -0.34147 0.15096 0.14493 0.01122 0.00754 17 5 C 1S -0.35172 -0.34042 -0.00641 0.07378 -0.15153 18 1PX -0.24861 0.13158 -0.05829 -0.04253 -0.07864 19 1PY -0.03107 0.05529 -0.03304 0.00476 0.28431 20 1PZ -0.17382 0.15569 -0.08049 -0.07038 -0.10148 21 6 C 1S 0.35248 0.34043 -0.00620 -0.07373 0.15113 22 1PX 0.24882 -0.13147 -0.05838 0.04254 0.07868 23 1PY -0.03150 0.05529 0.03336 0.00472 0.28461 24 1PZ 0.17410 -0.15550 -0.08062 0.07037 0.10186 25 7 H 1S 0.14795 -0.00142 -0.38453 0.00014 -0.43419 26 8 H 1S 0.00311 0.07161 -0.07822 0.40764 0.02322 27 9 H 1S -0.00308 -0.07167 -0.07832 -0.40780 -0.02321 28 10 H 1S 0.20193 -0.31392 -0.32134 0.00300 0.02494 29 11 H 1S 0.04785 0.39990 -0.05170 -0.11423 -0.11005 30 12 H 1S -0.04834 -0.39975 -0.05184 0.11419 0.11066 31 13 H 1S -0.14898 0.00148 -0.38410 -0.00019 0.43432 32 14 H 1S -0.00437 -0.03595 -0.10348 -0.25317 0.01888 33 15 H 1S 0.00444 0.03598 -0.10362 0.25296 -0.01875 34 16 H 1S -0.20120 0.31416 -0.32124 -0.00304 -0.02444 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24446 0.24461 0.24928 1 1 C 1S 0.09234 -0.00057 0.10181 0.31166 2 1PX -0.12662 0.00490 0.04620 0.02337 3 1PY -0.14292 -0.02433 0.01142 0.08955 4 1PZ -0.22876 -0.01014 0.05709 0.17355 5 2 C 1S -0.04517 -0.10960 -0.35869 -0.06473 6 1PX -0.00382 0.16365 -0.05332 0.01039 7 1PY 0.03322 -0.00357 0.27296 0.01614 8 1PZ 0.00740 0.45135 0.04481 -0.00108 9 3 C 1S -0.04513 0.10551 -0.35969 0.06485 10 1PX -0.00374 -0.16445 -0.05117 -0.01039 11 1PY -0.03331 -0.00708 -0.27286 0.01624 12 1PZ 0.00753 -0.45095 0.05016 0.00103 13 4 C 1S 0.09264 0.00187 0.10164 -0.31175 14 1PX -0.12672 -0.00437 0.04627 -0.02358 15 1PY 0.14344 -0.02436 -0.01119 0.08965 16 1PZ -0.22866 0.01074 0.05691 -0.17366 17 5 C 1S -0.29807 -0.01255 0.01768 -0.06276 18 1PX 0.06807 -0.01055 -0.03844 0.19802 19 1PY -0.24365 0.02373 0.01489 -0.05209 20 1PZ 0.12814 -0.01417 -0.02854 0.26127 21 6 C 1S -0.29838 0.01267 0.01760 0.06267 22 1PX 0.06797 0.01010 -0.03865 -0.19793 23 1PY 0.24329 0.02363 -0.01514 -0.05200 24 1PZ 0.12821 0.01387 -0.02883 -0.26127 25 7 H 1S -0.19889 -0.02477 -0.06156 -0.10422 26 8 H 1S 0.04094 -0.26914 0.33306 0.05585 27 9 H 1S 0.04087 0.27309 0.32976 -0.05597 28 10 H 1S 0.17191 -0.01675 -0.12830 0.38449 29 11 H 1S 0.39633 -0.01121 -0.05128 0.28377 30 12 H 1S 0.39639 0.01072 -0.05155 -0.28365 31 13 H 1S -0.19951 0.02386 -0.06169 0.10424 32 14 H 1S 0.04575 -0.42424 0.37656 -0.05683 33 15 H 1S 0.04565 0.42832 0.37185 0.05668 34 16 H 1S 0.17197 0.01526 -0.12858 -0.38428 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12396 2 1PX 0.03119 0.98517 3 1PY -0.03049 0.00290 1.08812 4 1PZ 0.03544 0.02437 0.04794 1.07117 5 2 C 1S 0.01374 0.10903 0.04830 -0.06668 1.11901 6 1PX -0.13453 -0.39975 -0.14918 0.22183 0.01109 7 1PY -0.01943 -0.08579 -0.01736 0.04987 -0.05837 8 1PZ 0.04803 0.17373 0.05798 -0.09417 -0.00603 9 3 C 1S -0.00426 0.00869 -0.00408 -0.01253 0.30556 10 1PX 0.03245 0.00866 0.00737 0.01818 -0.07397 11 1PY -0.00092 0.02250 0.01019 -0.01455 -0.49432 12 1PZ -0.01398 -0.00303 -0.00282 -0.00980 0.03052 13 4 C 1S -0.03375 -0.04139 -0.02947 0.01850 -0.00428 14 1PX -0.04138 -0.22927 -0.07230 0.12786 0.00869 15 1PY 0.02944 0.07217 0.02696 -0.04452 0.00408 16 1PZ 0.01852 0.12805 0.04466 -0.11509 -0.01256 17 5 C 1S -0.00276 0.00242 -0.01311 -0.00891 -0.00624 18 1PX 0.00709 0.00222 0.01875 0.01477 -0.03934 19 1PY 0.00748 -0.02566 0.01552 -0.00069 0.00578 20 1PZ -0.01580 0.02077 -0.00113 -0.01488 0.02950 21 6 C 1S 0.29854 -0.33403 0.25609 -0.27036 -0.00181 22 1PX 0.36415 0.19645 0.34429 -0.51657 -0.02103 23 1PY -0.23881 0.30675 -0.06642 0.18067 -0.00430 24 1PZ 0.25173 -0.62765 0.12758 0.07681 0.02367 25 7 H 1S 0.55285 0.07297 -0.80671 -0.10576 -0.00498 26 8 H 1S -0.00044 0.02488 0.00040 -0.01251 0.55472 27 9 H 1S 0.00897 0.03440 0.01419 -0.02079 -0.00972 28 10 H 1S 0.00453 0.00086 0.01641 0.00242 -0.00851 29 11 H 1S 0.03982 -0.05909 0.02667 -0.02002 0.00346 30 12 H 1S -0.01269 0.01418 -0.00702 0.02011 0.00422 31 13 H 1S 0.01343 0.01323 0.00996 -0.00218 0.00903 32 14 H 1S 0.00880 0.03337 0.01340 -0.01839 -0.00744 33 15 H 1S 0.00667 0.01391 0.00272 -0.01082 0.55444 34 16 H 1S 0.55216 0.24660 0.30641 0.70783 0.00531 6 7 8 9 10 6 1PX 1.02285 7 1PY -0.00965 1.02276 8 1PZ 0.03900 0.00819 1.11573 9 3 C 1S -0.07395 0.49432 0.03006 1.11902 10 1PX 0.66173 0.05183 -0.22472 0.01114 1.02282 11 1PY -0.05173 -0.64643 0.02039 0.05839 0.00965 12 1PZ -0.22483 -0.01978 0.19355 -0.00611 0.03903 13 4 C 1S 0.03245 0.00091 -0.01399 0.01371 -0.13449 14 1PX 0.00866 -0.02248 -0.00305 0.10890 -0.39964 15 1PY -0.00738 0.01016 0.00282 -0.04818 0.14891 16 1PZ 0.01818 0.01455 -0.00979 -0.06668 0.22205 17 5 C 1S 0.01328 0.00012 -0.00547 -0.00181 0.00222 18 1PX 0.21610 0.02929 -0.08623 -0.02102 -0.00767 19 1PY -0.02315 -0.00577 0.01107 0.00428 -0.00048 20 1PZ -0.17255 -0.02461 0.06740 0.02368 0.01321 21 6 C 1S 0.00221 0.00068 0.00571 -0.00624 0.01329 22 1PX -0.00767 0.02389 -0.00271 -0.03930 0.21619 23 1PY 0.00049 0.00599 -0.00784 -0.00580 0.02328 24 1PZ 0.01321 -0.02095 0.00323 0.02945 -0.17254 25 7 H 1S 0.00256 -0.00107 -0.00024 0.00903 0.00545 26 8 H 1S 0.38386 -0.39832 0.59536 -0.00970 0.01902 27 9 H 1S 0.01901 -0.01502 -0.01895 0.55477 0.38379 28 10 H 1S 0.05382 0.00734 -0.01923 0.00532 -0.02225 29 11 H 1S -0.00329 -0.00006 0.00160 0.00420 -0.02528 30 12 H 1S -0.02532 -0.00143 0.00861 0.00346 -0.00329 31 13 H 1S 0.00542 0.01366 -0.00214 -0.00498 0.00257 32 14 H 1S 0.01681 -0.01202 0.00266 0.55446 -0.14463 33 15 H 1S -0.14419 -0.39679 -0.69499 -0.00745 0.01686 34 16 H 1S -0.02224 0.00134 0.01235 -0.00850 0.05386 11 12 13 14 15 11 1PY 1.02276 12 1PZ -0.00811 1.11570 13 4 C 1S 0.01942 0.04805 1.12397 14 1PX 0.08574 0.17381 0.03121 0.98522 15 1PY -0.01730 -0.05793 0.03048 -0.00297 1.08815 16 1PZ -0.04992 -0.09435 0.03542 0.02439 -0.04792 17 5 C 1S -0.00068 0.00571 0.29854 -0.33406 -0.25615 18 1PX -0.02388 -0.00272 0.36414 0.19633 -0.34405 19 1PY 0.00598 0.00784 0.23886 -0.30654 -0.06659 20 1PZ 0.02096 0.00324 0.25170 -0.62773 -0.12781 21 6 C 1S -0.00012 -0.00548 -0.00277 0.00241 0.01312 22 1PX -0.02932 -0.08632 0.00709 0.00221 -0.01877 23 1PY -0.00579 -0.01112 -0.00748 0.02566 0.01553 24 1PZ 0.02463 0.06743 -0.01580 0.02080 0.00115 25 7 H 1S -0.01367 -0.00214 0.01343 0.01322 -0.00995 26 8 H 1S 0.01500 -0.01898 0.00896 0.03436 -0.01415 27 9 H 1S 0.39890 0.59496 -0.00044 0.02491 -0.00039 28 10 H 1S -0.00135 0.01238 0.55216 0.24709 -0.30655 29 11 H 1S 0.00142 0.00860 -0.01269 0.01421 0.00701 30 12 H 1S 0.00007 0.00160 0.03981 -0.05914 -0.02668 31 13 H 1S 0.00105 -0.00026 0.55286 0.07256 0.80677 32 14 H 1S 0.39620 -0.69524 0.00667 0.01390 -0.00272 33 15 H 1S 0.01202 0.00263 0.00883 0.03343 -0.01341 34 16 H 1S -0.00734 -0.01927 0.00452 0.00086 -0.01640 16 17 18 19 20 16 1PZ 1.07116 17 5 C 1S -0.27028 1.10057 18 1PX -0.51671 -0.05281 1.00954 19 1PY -0.18076 0.02899 -0.02693 0.99307 20 1PZ 0.07715 -0.03458 0.00526 -0.02304 1.05068 21 6 C 1S -0.00890 0.28490 -0.01649 -0.48757 0.03080 22 1PX 0.01476 -0.01670 0.36970 0.01382 -0.24243 23 1PY 0.00068 0.48756 -0.01337 -0.64805 0.01633 24 1PZ -0.01489 0.03099 -0.24234 -0.01671 0.31145 25 7 H 1S -0.00218 0.04893 -0.00307 -0.06706 0.00970 26 8 H 1S -0.02079 0.00203 0.00865 -0.00212 -0.00719 27 9 H 1S -0.01254 0.00801 -0.03161 0.00794 0.03353 28 10 H 1S 0.70759 0.00167 -0.02993 -0.00607 0.00069 29 11 H 1S 0.02010 0.56719 -0.42564 0.38008 -0.56403 30 12 H 1S -0.01998 -0.01954 0.00766 0.01995 -0.01000 31 13 H 1S -0.10552 -0.01343 -0.01604 -0.00251 -0.00265 32 14 H 1S -0.01080 0.00072 -0.02820 0.00428 0.02077 33 15 H 1S -0.01844 0.00161 0.00247 0.00098 -0.00104 34 16 H 1S 0.00241 -0.01653 0.03881 0.01709 -0.03440 21 22 23 24 25 21 6 C 1S 1.10056 22 1PX -0.05278 1.00956 23 1PY -0.02899 0.02693 0.99309 24 1PZ -0.03463 0.00523 0.02302 1.05072 25 7 H 1S -0.01342 -0.01603 0.00251 -0.00266 0.86534 26 8 H 1S 0.00802 -0.03159 -0.00796 0.03351 0.00680 27 9 H 1S 0.00204 0.00864 0.00212 -0.00718 -0.00197 28 10 H 1S -0.01653 0.03881 -0.01707 -0.03439 0.00060 29 11 H 1S -0.01954 0.00767 -0.01995 -0.01001 -0.01274 30 12 H 1S 0.56720 -0.42540 -0.38005 -0.56421 -0.01992 31 13 H 1S 0.04892 -0.00310 0.06705 0.00972 0.00219 32 14 H 1S 0.00161 0.00247 -0.00098 -0.00104 -0.00232 33 15 H 1S 0.00072 -0.02827 -0.00430 0.02082 0.00620 34 16 H 1S 0.00168 -0.02994 0.00606 0.00070 -0.00634 26 27 28 29 30 26 8 H 1S 0.86256 27 9 H 1S -0.02604 0.86254 28 10 H 1S 0.00586 0.00610 0.85079 29 11 H 1S 0.00247 0.00014 0.07759 0.86250 30 12 H 1S 0.00014 0.00247 0.00759 -0.01510 0.86249 31 13 H 1S -0.00197 0.00681 -0.00634 -0.01992 -0.01274 32 14 H 1S 0.07692 -0.01061 0.00105 0.00670 0.00308 33 15 H 1S -0.01059 0.07691 0.00253 0.00308 0.00669 34 16 H 1S 0.00609 0.00584 0.04882 0.00759 0.07759 31 32 33 34 31 13 H 1S 0.86534 32 14 H 1S 0.00618 0.85614 33 15 H 1S -0.00233 -0.02616 0.85614 34 16 H 1S 0.00060 0.00252 0.00104 0.85079 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12396 2 1PX 0.00000 0.98517 3 1PY 0.00000 0.00000 1.08812 4 1PZ 0.00000 0.00000 0.00000 1.07117 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11901 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.02285 7 1PY 0.00000 1.02276 8 1PZ 0.00000 0.00000 1.11573 9 3 C 1S 0.00000 0.00000 0.00000 1.11902 10 1PX 0.00000 0.00000 0.00000 0.00000 1.02282 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.02276 12 1PZ 0.00000 1.11570 13 4 C 1S 0.00000 0.00000 1.12397 14 1PX 0.00000 0.00000 0.00000 0.98522 15 1PY 0.00000 0.00000 0.00000 0.00000 1.08815 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.07116 17 5 C 1S 0.00000 1.10057 18 1PX 0.00000 0.00000 1.00954 19 1PY 0.00000 0.00000 0.00000 0.99307 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.05068 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10056 22 1PX 0.00000 1.00956 23 1PY 0.00000 0.00000 0.99309 24 1PZ 0.00000 0.00000 0.00000 1.05072 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86534 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.86256 27 9 H 1S 0.00000 0.86254 28 10 H 1S 0.00000 0.00000 0.85079 29 11 H 1S 0.00000 0.00000 0.00000 0.86250 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86249 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.86534 32 14 H 1S 0.00000 0.85614 33 15 H 1S 0.00000 0.00000 0.85614 34 16 H 1S 0.00000 0.00000 0.00000 0.85079 Gross orbital populations: 1 1 1 C 1S 1.12396 2 1PX 0.98517 3 1PY 1.08812 4 1PZ 1.07117 5 2 C 1S 1.11901 6 1PX 1.02285 7 1PY 1.02276 8 1PZ 1.11573 9 3 C 1S 1.11902 10 1PX 1.02282 11 1PY 1.02276 12 1PZ 1.11570 13 4 C 1S 1.12397 14 1PX 0.98522 15 1PY 1.08815 16 1PZ 1.07116 17 5 C 1S 1.10057 18 1PX 1.00954 19 1PY 0.99307 20 1PZ 1.05068 21 6 C 1S 1.10056 22 1PX 1.00956 23 1PY 0.99309 24 1PZ 1.05072 25 7 H 1S 0.86534 26 8 H 1S 0.86256 27 9 H 1S 0.86254 28 10 H 1S 0.85079 29 11 H 1S 0.86250 30 12 H 1S 0.86249 31 13 H 1S 0.86534 32 14 H 1S 0.85614 33 15 H 1S 0.85614 34 16 H 1S 0.85079 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268427 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.280355 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.280298 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.268498 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.153867 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153921 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865341 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862556 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862541 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850788 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862505 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862492 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.865339 0.000000 0.000000 0.000000 14 H 0.000000 0.856140 0.000000 0.000000 15 H 0.000000 0.000000 0.856141 0.000000 16 H 0.000000 0.000000 0.000000 0.850792 Mulliken charges: 1 1 C -0.268427 2 C -0.280355 3 C -0.280298 4 C -0.268498 5 C -0.153867 6 C -0.153921 7 H 0.134659 8 H 0.137444 9 H 0.137459 10 H 0.149212 11 H 0.137495 12 H 0.137508 13 H 0.134661 14 H 0.143860 15 H 0.143859 16 H 0.149208 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015440 2 C 0.000947 3 C 0.001021 4 C 0.015375 5 C -0.016372 6 C -0.016412 APT charges: 1 1 C -0.219721 2 C -0.303802 3 C -0.303732 4 C -0.219829 5 C -0.194275 6 C -0.194440 7 H 0.154929 8 H 0.150692 9 H 0.150730 10 H 0.122232 11 H 0.154265 12 H 0.154287 13 H 0.154929 14 H 0.135699 15 H 0.135714 16 H 0.122246 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057454 2 C -0.017396 3 C -0.017302 4 C 0.057332 5 C -0.040010 6 C -0.040153 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5315 Y= -0.0002 Z= 0.1476 Tot= 0.5516 N-N= 1.440462327391D+02 E-N=-2.461423816766D+02 KE=-2.102706522630D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057661 -1.075203 2 O -0.952673 -0.971437 3 O -0.926229 -0.941268 4 O -0.805957 -0.818317 5 O -0.751847 -0.777571 6 O -0.656493 -0.680201 7 O -0.619265 -0.613089 8 O -0.588262 -0.586497 9 O -0.530481 -0.499583 10 O -0.512339 -0.489798 11 O -0.501748 -0.505151 12 O -0.462280 -0.453811 13 O -0.461053 -0.480596 14 O -0.440218 -0.447710 15 O -0.429256 -0.457709 16 O -0.327554 -0.360860 17 O -0.325334 -0.354731 18 V 0.017322 -0.260070 19 V 0.030661 -0.254567 20 V 0.098260 -0.218326 21 V 0.184942 -0.168046 22 V 0.193660 -0.188147 23 V 0.209692 -0.151712 24 V 0.210104 -0.237052 25 V 0.216294 -0.211581 26 V 0.218233 -0.178862 27 V 0.224914 -0.243719 28 V 0.229017 -0.244548 29 V 0.234955 -0.245863 30 V 0.238251 -0.189018 31 V 0.239730 -0.207078 32 V 0.244459 -0.201740 33 V 0.244614 -0.228606 34 V 0.249276 -0.209642 Total kinetic energy from orbitals=-2.102706522630D+01 Exact polarizability: 62.761 0.002 67.154 6.718 0.001 33.556 Approx polarizability: 52.478 0.003 60.148 7.647 0.000 24.969 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 --- -948.4890 -3.4060 -1.5019 -0.2017 -0.0062 1.5987 Low frequencies --- 3.6580 145.0968 200.5333 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5145247 4.9006859 3.6316327 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 -- -948.4890 145.0966 200.5333 Red. masses -- 6.8317 2.0457 4.7242 Frc consts -- 3.6211 0.0254 0.1119 IR Inten -- 15.7320 0.5782 2.1946 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.09 -0.09 -0.07 -0.05 -0.05 -0.24 -0.15 0.11 2 6 -0.31 -0.14 0.12 0.07 0.04 0.16 0.02 0.21 -0.09 3 6 -0.31 0.14 0.12 -0.07 0.04 -0.16 -0.02 0.21 0.09 4 6 0.33 -0.09 -0.09 0.07 -0.05 0.05 0.24 -0.15 -0.10 5 6 -0.03 -0.11 -0.04 0.01 0.02 0.05 0.12 -0.08 -0.06 6 6 -0.03 0.11 -0.04 -0.01 0.02 -0.05 -0.12 -0.08 0.06 7 1 0.10 0.06 -0.07 -0.06 -0.04 -0.14 -0.26 -0.14 0.10 8 1 0.19 0.05 -0.08 0.02 0.28 0.37 -0.09 0.09 -0.12 9 1 0.19 -0.05 -0.08 -0.02 0.28 -0.37 0.09 0.09 0.12 10 1 -0.25 0.07 0.17 0.10 -0.12 0.02 0.03 -0.10 -0.01 11 1 -0.10 0.05 0.13 0.00 0.08 0.10 0.22 -0.04 -0.12 12 1 -0.10 -0.05 0.13 0.00 0.08 -0.10 -0.22 -0.04 0.12 13 1 0.10 -0.06 -0.07 0.06 -0.04 0.14 0.26 -0.14 -0.10 14 1 0.19 -0.05 -0.08 -0.20 -0.21 -0.29 0.17 0.30 0.09 15 1 0.19 0.05 -0.08 0.20 -0.21 0.30 -0.17 0.30 -0.09 16 1 -0.25 -0.07 0.17 -0.10 -0.12 -0.02 -0.03 -0.10 0.01 4 5 6 A A A Frequencies -- 272.2511 355.0279 406.8293 Red. masses -- 2.6566 2.7484 2.0294 Frc consts -- 0.1160 0.2041 0.1979 IR Inten -- 0.4117 0.6351 1.2530 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 0.16 0.02 0.22 0.01 -0.05 -0.01 0.06 2 6 -0.10 0.00 -0.07 0.11 0.00 0.00 -0.11 0.03 0.02 3 6 -0.10 0.00 -0.07 0.11 0.00 0.00 0.11 0.03 -0.02 4 6 -0.03 -0.07 0.16 0.02 -0.22 0.01 0.05 -0.01 -0.06 5 6 0.14 0.00 -0.09 -0.13 0.00 -0.04 -0.11 -0.03 0.12 6 6 0.14 0.00 -0.09 -0.13 0.00 -0.04 0.11 -0.03 -0.12 7 1 -0.03 0.06 0.35 0.09 0.21 0.26 0.06 0.00 0.09 8 1 -0.03 -0.01 -0.13 0.09 -0.01 0.01 -0.17 -0.03 0.01 9 1 -0.03 0.01 -0.13 0.09 0.01 0.01 0.17 -0.03 -0.01 10 1 -0.12 -0.22 0.14 0.02 -0.47 -0.07 0.28 0.02 -0.13 11 1 0.33 0.04 -0.21 -0.19 0.11 0.10 -0.39 0.01 0.36 12 1 0.33 -0.04 -0.21 -0.19 -0.11 0.10 0.39 0.01 -0.36 13 1 -0.03 -0.06 0.35 0.09 -0.21 0.26 -0.06 0.00 -0.09 14 1 -0.20 0.00 -0.06 0.09 0.01 0.01 0.18 0.06 -0.01 15 1 -0.20 0.00 -0.06 0.09 -0.01 0.01 -0.18 0.06 0.01 16 1 -0.13 0.22 0.14 0.02 0.47 -0.07 -0.29 0.02 0.13 7 8 9 A A A Frequencies -- 467.4563 592.3948 661.9695 Red. masses -- 3.6317 2.3565 1.0869 Frc consts -- 0.4676 0.4872 0.2806 IR Inten -- 3.5604 3.2312 5.9879 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 0.08 -0.03 0.09 -0.07 -0.01 -0.01 -0.01 2 6 0.27 -0.07 -0.11 0.01 0.00 0.00 0.02 0.00 0.05 3 6 -0.27 -0.07 0.11 -0.01 0.00 0.00 0.02 0.00 0.05 4 6 0.09 0.02 -0.08 0.03 0.09 0.07 -0.01 0.01 -0.01 5 6 -0.08 0.04 0.07 0.12 -0.13 0.13 0.00 0.00 -0.02 6 6 0.08 0.04 -0.07 -0.12 -0.13 -0.13 0.00 0.00 -0.02 7 1 -0.09 0.02 0.17 0.14 0.08 0.30 -0.02 -0.01 -0.02 8 1 0.30 -0.06 -0.14 0.00 0.00 0.01 0.41 -0.08 -0.29 9 1 -0.30 -0.06 0.14 0.00 0.00 -0.01 0.41 0.08 -0.29 10 1 0.01 0.13 0.00 0.10 0.48 0.17 0.02 0.02 -0.02 11 1 -0.25 0.07 0.22 0.22 -0.05 0.08 -0.03 0.00 0.01 12 1 0.25 0.07 -0.22 -0.22 -0.05 -0.08 -0.03 0.00 0.01 13 1 0.09 0.02 -0.17 -0.14 0.08 -0.30 -0.02 0.01 -0.02 14 1 -0.29 -0.05 0.11 -0.04 -0.01 0.00 -0.47 -0.08 0.08 15 1 0.29 -0.05 -0.11 0.04 -0.01 0.00 -0.47 0.08 0.08 16 1 -0.01 0.13 0.00 -0.10 0.48 -0.17 0.02 -0.02 -0.02 10 11 12 A A A Frequencies -- 712.9034 796.7571 863.1574 Red. masses -- 1.1619 1.2235 1.0314 Frc consts -- 0.3479 0.4576 0.4527 IR Inten -- 23.7784 0.0022 9.0574 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.02 -0.02 0.03 0.03 0.00 0.00 0.00 2 6 0.03 0.00 -0.02 0.02 -0.01 -0.01 -0.01 0.00 -0.03 3 6 0.03 0.00 -0.02 -0.02 -0.01 0.01 -0.01 0.00 -0.03 4 6 -0.01 -0.04 0.02 0.02 0.03 -0.03 0.00 0.00 0.00 5 6 -0.05 -0.01 0.03 0.07 -0.02 -0.03 -0.01 0.00 0.00 6 6 -0.05 0.01 0.03 -0.07 -0.02 0.03 -0.01 0.00 0.00 7 1 0.32 0.10 -0.31 0.40 0.11 -0.33 0.00 0.00 0.00 8 1 0.04 -0.01 -0.04 0.06 -0.02 -0.04 0.22 0.42 0.16 9 1 0.04 0.01 -0.04 -0.06 -0.02 0.04 0.22 -0.42 0.16 10 1 -0.29 0.16 0.18 0.36 -0.14 -0.20 0.02 0.01 -0.01 11 1 0.28 -0.02 -0.24 -0.05 -0.01 0.06 0.03 0.00 -0.03 12 1 0.28 0.02 -0.24 0.05 -0.01 -0.06 0.03 0.00 -0.03 13 1 0.32 -0.10 -0.31 -0.40 0.11 0.33 0.00 0.00 0.00 14 1 -0.01 -0.02 -0.02 -0.03 0.02 0.03 -0.04 0.42 0.26 15 1 -0.01 0.02 -0.02 0.03 0.02 -0.03 -0.04 -0.42 0.26 16 1 -0.29 -0.16 0.18 -0.36 -0.14 0.20 0.02 -0.01 -0.01 13 14 15 A A A Frequencies -- 897.9675 924.2217 927.0379 Red. masses -- 1.2696 1.1337 1.0662 Frc consts -- 0.6032 0.5706 0.5399 IR Inten -- 8.8925 26.7839 0.8778 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.05 -0.01 -0.04 0.01 0.00 0.00 0.00 2 6 0.05 -0.04 -0.03 0.00 0.01 -0.01 0.01 0.00 0.05 3 6 0.05 0.04 -0.03 0.00 -0.01 -0.01 -0.01 0.00 -0.05 4 6 -0.03 -0.01 0.05 -0.01 0.04 0.01 0.00 0.00 0.00 5 6 0.01 -0.04 -0.04 0.04 0.02 -0.04 0.01 0.00 0.01 6 6 0.01 0.04 -0.04 0.04 -0.02 -0.04 -0.01 0.00 -0.01 7 1 -0.32 -0.02 -0.06 0.45 0.03 -0.03 -0.01 0.00 -0.02 8 1 0.21 0.03 -0.10 -0.07 0.02 0.05 0.45 0.02 -0.25 9 1 0.21 -0.03 -0.10 -0.07 -0.02 0.05 -0.45 0.02 0.25 10 1 -0.27 0.26 0.21 -0.27 -0.11 0.05 -0.04 -0.01 0.02 11 1 -0.20 0.06 0.19 -0.34 0.02 0.27 0.00 0.02 0.03 12 1 -0.20 -0.06 0.19 -0.34 -0.02 0.27 0.00 0.02 -0.03 13 1 -0.32 0.02 -0.06 0.45 -0.03 -0.03 0.01 0.00 0.02 14 1 0.23 0.01 -0.07 -0.09 0.02 0.03 0.46 -0.02 -0.13 15 1 0.24 -0.01 -0.07 -0.10 -0.02 0.03 -0.46 -0.02 0.13 16 1 -0.27 -0.26 0.21 -0.27 0.11 0.05 0.05 -0.01 -0.02 16 17 18 A A A Frequencies -- 954.7008 973.5390 1035.6071 Red. masses -- 1.3242 1.4213 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4602 2.0765 0.7618 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.10 -0.03 -0.02 -0.02 0.02 0.03 -0.03 -0.02 2 6 0.02 -0.03 -0.01 0.01 0.00 0.00 -0.04 0.00 0.02 3 6 0.02 0.03 -0.01 -0.01 0.00 0.00 0.04 0.00 -0.02 4 6 0.01 0.10 -0.03 0.02 -0.02 -0.02 -0.03 -0.03 0.02 5 6 -0.04 0.02 0.03 -0.10 0.02 0.08 0.01 0.02 -0.02 6 6 -0.04 -0.02 0.03 0.10 0.02 -0.08 -0.01 0.02 0.02 7 1 0.04 -0.11 0.42 0.17 0.01 -0.05 -0.20 -0.08 0.27 8 1 0.21 0.02 -0.10 0.00 -0.02 -0.01 0.28 0.05 -0.16 9 1 0.21 -0.02 -0.10 0.00 -0.02 0.01 -0.28 0.05 0.16 10 1 -0.31 -0.23 -0.01 0.20 0.00 -0.07 0.39 -0.02 -0.12 11 1 0.10 -0.11 -0.17 0.48 -0.03 -0.42 0.03 0.07 0.00 12 1 0.10 0.11 -0.17 -0.48 -0.03 0.42 -0.03 0.07 0.00 13 1 0.04 0.11 0.42 -0.17 0.01 0.05 0.19 -0.08 -0.27 14 1 0.21 -0.02 -0.07 0.04 0.01 0.00 -0.29 0.10 0.10 15 1 0.20 0.02 -0.07 -0.04 0.01 0.00 0.29 0.10 -0.10 16 1 -0.31 0.23 -0.01 -0.20 0.00 0.07 -0.39 -0.02 0.12 19 20 21 A A A Frequencies -- 1047.8386 1092.2856 1092.6678 Red. masses -- 1.4828 1.2139 1.3309 Frc consts -- 0.9592 0.8533 0.9362 IR Inten -- 10.1540 110.9518 2.5498 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.10 0.04 0.05 0.02 -0.05 0.07 0.03 -0.04 2 6 -0.03 0.00 0.01 0.04 0.01 -0.02 0.09 0.01 -0.02 3 6 0.03 0.00 -0.01 0.05 -0.01 -0.02 -0.08 0.01 0.02 4 6 0.01 0.10 -0.04 0.06 -0.02 -0.05 -0.06 0.03 0.03 5 6 0.01 -0.06 0.07 0.00 -0.01 0.03 0.01 -0.02 0.00 6 6 -0.01 -0.06 -0.07 0.00 0.02 0.02 -0.01 -0.02 0.01 7 1 -0.39 0.05 -0.28 -0.23 -0.04 0.14 -0.34 -0.03 0.11 8 1 0.13 0.02 -0.08 -0.29 -0.07 0.15 -0.29 -0.10 0.14 9 1 -0.13 0.02 0.08 -0.32 0.08 0.17 0.24 -0.09 -0.12 10 1 -0.15 -0.31 -0.10 -0.35 0.06 0.12 0.30 -0.13 -0.14 11 1 0.04 -0.20 -0.06 0.00 -0.05 0.00 0.00 -0.08 -0.04 12 1 -0.04 -0.20 0.06 0.00 0.06 -0.01 0.00 -0.07 0.04 13 1 0.39 0.05 0.28 -0.27 0.04 0.16 0.30 -0.03 -0.08 14 1 -0.20 0.04 0.05 -0.39 0.08 0.11 0.32 0.00 -0.06 15 1 0.20 0.04 -0.05 -0.34 -0.08 0.10 -0.37 -0.02 0.08 16 1 0.15 -0.31 0.10 -0.31 -0.04 0.10 -0.35 -0.14 0.16 22 23 24 A A A Frequencies -- 1132.4256 1176.4463 1247.8662 Red. masses -- 1.4927 1.2991 1.1549 Frc consts -- 1.1278 1.0594 1.0596 IR Inten -- 0.3238 3.2345 0.8774 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.03 -0.04 0.02 0.05 0.00 0.05 2 6 0.05 0.00 0.14 0.01 0.00 0.00 0.01 0.00 0.00 3 6 -0.05 0.00 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00 4 6 0.01 0.00 0.00 0.03 0.04 0.02 -0.05 0.00 -0.05 5 6 0.00 0.00 0.00 -0.06 0.07 -0.04 0.01 -0.03 0.02 6 6 0.00 0.00 0.00 -0.06 -0.07 -0.04 -0.01 -0.03 -0.02 7 1 0.03 0.00 -0.02 0.04 -0.06 0.14 0.03 -0.01 0.08 8 1 -0.14 -0.46 -0.12 -0.05 -0.01 0.03 -0.04 0.00 0.03 9 1 0.14 -0.46 0.12 -0.05 0.01 0.03 0.04 0.00 -0.03 10 1 -0.07 0.04 0.04 0.04 0.17 0.05 -0.12 -0.20 -0.10 11 1 -0.01 0.01 0.01 0.20 0.60 0.13 0.26 0.55 0.21 12 1 0.01 0.01 -0.01 0.20 -0.60 0.13 -0.26 0.55 -0.21 13 1 -0.03 0.00 0.02 0.04 0.06 0.14 -0.03 -0.01 -0.08 14 1 -0.03 0.44 0.17 -0.04 0.00 0.01 0.01 0.01 0.01 15 1 0.03 0.44 -0.17 -0.04 0.00 0.01 -0.01 0.01 -0.01 16 1 0.07 0.04 -0.04 0.04 -0.17 0.05 0.12 -0.20 0.10 25 26 27 A A A Frequencies -- 1298.0881 1306.1361 1324.1628 Red. masses -- 1.1635 1.0428 1.1123 Frc consts -- 1.1551 1.0481 1.1491 IR Inten -- 4.1928 0.3226 23.8780 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.03 0.00 -0.01 0.01 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 0.07 0.00 3 6 0.01 0.00 0.00 0.00 0.04 0.00 0.01 0.07 0.00 4 6 0.02 -0.01 0.03 0.00 0.01 0.01 0.00 0.00 0.00 5 6 -0.04 0.04 -0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 6 6 -0.04 -0.04 -0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 7 1 0.16 -0.01 0.30 0.04 0.00 -0.02 0.01 0.00 0.02 8 1 -0.03 0.00 0.02 -0.08 -0.43 -0.23 -0.07 -0.39 -0.28 9 1 -0.03 0.00 0.02 -0.08 0.43 -0.23 0.07 -0.39 0.29 10 1 0.19 0.42 0.12 0.04 -0.02 -0.01 0.01 -0.02 -0.01 11 1 -0.18 -0.30 -0.16 0.00 -0.01 -0.01 0.00 0.01 0.00 12 1 -0.18 0.30 -0.16 0.00 0.01 -0.01 0.00 0.01 0.00 13 1 0.16 0.01 0.30 0.04 0.00 -0.02 -0.01 0.00 -0.02 14 1 -0.02 -0.01 0.00 0.11 0.44 0.22 -0.15 -0.41 -0.26 15 1 -0.02 0.01 0.00 0.11 -0.44 0.22 0.15 -0.41 0.26 16 1 0.19 -0.42 0.12 0.04 0.02 -0.01 -0.01 -0.02 0.01 28 29 30 A A A Frequencies -- 1328.2328 1388.7307 1443.9752 Red. masses -- 1.1035 2.1701 3.9007 Frc consts -- 1.1470 2.4658 4.7919 IR Inten -- 9.6767 15.5374 1.3745 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.03 0.10 -0.07 0.12 0.03 0.08 -0.06 2 6 0.00 0.00 0.00 0.02 -0.04 -0.01 -0.07 0.26 0.03 3 6 0.00 0.00 0.00 0.02 0.04 -0.01 -0.07 -0.26 0.03 4 6 0.03 0.02 0.03 0.10 0.07 0.12 0.03 -0.08 -0.06 5 6 0.02 0.03 0.03 -0.07 0.12 -0.06 0.05 0.21 0.04 6 6 -0.02 0.03 -0.03 -0.07 -0.12 -0.06 0.05 -0.21 0.04 7 1 0.26 0.00 0.42 -0.25 -0.06 -0.41 -0.24 0.02 -0.05 8 1 0.00 0.00 0.01 -0.05 0.02 0.08 0.14 -0.04 -0.31 9 1 0.00 0.00 -0.01 -0.05 -0.02 0.08 0.14 0.04 -0.31 10 1 -0.15 -0.44 -0.09 -0.01 -0.32 -0.01 -0.25 0.08 0.09 11 1 -0.06 -0.17 -0.05 -0.15 -0.18 -0.18 -0.09 -0.03 0.01 12 1 0.06 -0.17 0.05 -0.15 0.18 -0.18 -0.09 0.03 0.01 13 1 -0.26 0.00 -0.42 -0.25 0.06 -0.41 -0.24 -0.02 -0.05 14 1 0.00 0.02 0.01 -0.08 -0.03 -0.02 0.30 0.06 0.12 15 1 0.00 0.02 -0.01 -0.08 0.03 -0.02 0.30 -0.05 0.12 16 1 0.15 -0.44 0.09 -0.01 0.32 -0.01 -0.25 -0.08 0.09 31 32 33 A A A Frequencies -- 1605.9149 1609.8517 2704.6984 Red. masses -- 8.9509 7.0504 1.0872 Frc consts -- 13.6008 10.7655 4.6859 IR Inten -- 1.6029 0.1671 0.7460 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.14 0.12 0.20 -0.19 0.20 0.00 0.01 0.01 2 6 0.01 0.39 -0.01 0.01 0.02 -0.01 -0.02 0.00 -0.05 3 6 0.01 -0.39 -0.01 -0.01 0.00 0.01 0.02 0.00 0.05 4 6 0.12 0.15 0.13 -0.20 -0.18 -0.20 0.00 0.01 -0.01 5 6 -0.15 -0.35 -0.13 0.24 0.20 0.23 0.00 0.00 0.00 6 6 -0.14 0.34 -0.12 -0.25 0.21 -0.24 0.00 0.00 0.00 7 1 0.05 -0.09 0.05 -0.02 -0.16 -0.09 0.01 -0.09 0.00 8 1 -0.11 0.00 -0.18 -0.06 -0.03 0.02 0.24 -0.27 0.33 9 1 -0.11 0.01 -0.18 0.05 -0.03 -0.02 -0.24 -0.27 -0.33 10 1 0.12 -0.14 0.02 -0.09 0.16 -0.09 0.05 -0.05 0.14 11 1 0.01 -0.02 -0.07 -0.08 -0.37 0.00 -0.02 0.02 -0.03 12 1 0.01 0.03 -0.07 0.08 -0.37 0.00 0.02 0.02 0.03 13 1 0.05 0.10 0.04 0.02 -0.16 0.09 -0.01 -0.08 0.00 14 1 0.08 0.00 0.19 0.00 -0.02 -0.01 -0.06 0.26 -0.39 15 1 0.08 0.00 0.19 0.00 -0.02 0.02 0.06 0.26 0.39 16 1 0.11 0.13 0.01 0.09 0.16 0.09 -0.05 -0.05 -0.14 34 35 36 A A A Frequencies -- 2708.7137 2711.7474 2735.8256 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7169 4.8809 IR Inten -- 26.4411 10.0206 86.9503 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.04 0.01 0.04 0.04 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 0.00 0.01 0.03 0.00 0.06 3 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 0.00 0.06 4 6 -0.01 0.04 -0.04 -0.01 0.04 -0.04 0.00 0.00 0.00 5 6 0.01 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 6 6 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 7 1 -0.05 0.35 0.01 0.05 -0.37 -0.01 0.01 -0.06 0.00 8 1 -0.03 0.03 -0.04 -0.06 0.07 -0.09 -0.24 0.29 -0.34 9 1 -0.03 -0.03 -0.04 0.06 0.07 0.09 -0.24 -0.29 -0.34 10 1 0.18 -0.16 0.53 0.17 -0.16 0.49 -0.01 0.01 -0.03 11 1 -0.09 0.08 -0.11 -0.11 0.10 -0.14 0.02 -0.02 0.02 12 1 -0.09 -0.08 -0.11 0.11 0.10 0.14 0.02 0.02 0.02 13 1 -0.05 -0.36 0.01 -0.05 -0.37 0.01 0.01 0.06 0.00 14 1 0.00 0.02 -0.02 0.02 -0.07 0.10 -0.06 0.27 -0.39 15 1 0.00 -0.02 -0.02 -0.01 -0.07 -0.10 -0.06 -0.27 -0.39 16 1 0.18 0.16 0.53 -0.17 -0.16 -0.49 -0.01 -0.01 -0.03 37 38 39 A A A Frequencies -- 2752.0829 2758.4364 2762.5986 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7203 4.7288 IR Inten -- 65.8977 90.7944 28.1083 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.00 -0.02 0.00 0.01 -0.03 0.02 2 6 0.00 0.00 0.00 -0.01 0.03 0.01 -0.01 0.02 0.00 3 6 0.00 0.00 0.00 -0.01 -0.03 0.01 0.01 0.02 0.00 4 6 0.00 0.02 -0.01 0.00 0.02 0.00 -0.01 -0.03 -0.02 5 6 -0.03 0.03 -0.03 -0.01 0.01 -0.02 0.00 0.00 0.00 6 6 0.03 0.03 0.03 -0.01 -0.01 -0.02 0.00 0.00 0.00 7 1 0.02 -0.16 -0.01 -0.04 0.28 0.03 -0.06 0.50 0.05 8 1 0.01 -0.01 0.02 0.19 -0.20 0.28 0.11 -0.12 0.16 9 1 -0.01 -0.01 -0.02 0.19 0.20 0.28 -0.11 -0.12 -0.16 10 1 0.04 -0.03 0.11 -0.02 0.04 -0.07 0.10 -0.13 0.32 11 1 0.37 -0.32 0.47 0.16 -0.14 0.20 0.02 -0.01 0.02 12 1 -0.37 -0.32 -0.47 0.16 0.14 0.20 -0.02 -0.01 -0.02 13 1 -0.02 -0.16 0.01 -0.04 -0.28 0.03 0.06 0.50 -0.05 14 1 0.01 -0.02 0.04 -0.07 0.21 -0.36 0.04 -0.13 0.21 15 1 -0.01 -0.02 -0.04 -0.07 -0.21 -0.36 -0.04 -0.13 -0.21 16 1 -0.04 -0.03 -0.11 -0.02 -0.04 -0.07 -0.10 -0.13 -0.32 40 41 42 A A A Frequencies -- 2763.7542 2771.6774 2774.1370 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8181 4.7522 4.7722 IR Inten -- 118.0257 24.8202 140.9537 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 0.01 -0.03 0.02 0.01 -0.01 0.01 2 6 0.00 0.01 0.01 0.01 -0.02 0.00 0.01 -0.04 0.00 3 6 0.00 -0.01 0.01 0.01 0.02 0.00 -0.01 -0.04 0.00 4 6 0.01 0.00 0.02 0.01 0.03 0.02 -0.01 -0.01 -0.01 5 6 0.03 -0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.00 6 6 0.03 0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 -0.01 0.10 0.01 -0.06 0.51 0.05 -0.03 0.26 0.03 8 1 0.07 -0.07 0.11 -0.12 0.13 -0.18 -0.21 0.22 -0.31 9 1 0.07 0.07 0.11 -0.12 -0.13 -0.18 0.21 0.22 0.31 10 1 -0.07 0.07 -0.20 -0.09 0.12 -0.29 0.06 -0.07 0.19 11 1 -0.33 0.29 -0.42 0.04 -0.03 0.04 0.04 -0.03 0.05 12 1 -0.34 -0.29 -0.42 0.04 0.03 0.04 -0.04 -0.03 -0.05 13 1 -0.01 -0.10 0.01 -0.06 -0.51 0.05 0.03 0.26 -0.03 14 1 -0.03 0.10 -0.17 0.04 -0.12 0.20 -0.07 0.22 -0.37 15 1 -0.03 -0.10 -0.16 0.04 0.12 0.20 0.07 0.22 0.37 16 1 -0.07 -0.07 -0.20 -0.09 -0.12 -0.29 -0.06 -0.07 -0.19 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.23860 466.82863 734.97653 X 0.99964 -0.00009 0.02685 Y 0.00009 1.00000 0.00000 Z -0.02685 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18554 0.11785 Rotational constants (GHZ): 4.39925 3.86596 2.45551 1 imaginary frequencies ignored. Zero-point vibrational energy 339295.3 (Joules/Mol) 81.09352 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.76 288.52 391.71 510.81 585.34 (Kelvin) 672.56 852.32 952.43 1025.71 1146.35 1241.89 1291.97 1329.75 1333.80 1373.60 1400.70 1490.01 1507.60 1571.55 1572.10 1629.31 1692.64 1795.40 1867.66 1879.24 1905.17 1911.03 1998.07 2077.56 2310.55 2316.21 3891.45 3897.23 3901.59 3936.24 3959.63 3968.77 3974.76 3976.42 3987.82 3991.36 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099766 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212626 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.777 77.509 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.815 11.934 Vibration 1 0.616 1.908 2.736 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.582 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129079D-45 -45.889145 -105.663662 Total V=0 0.357066D+14 13.552749 31.206357 Vib (Bot) 0.328834D-58 -58.483023 -134.662136 Vib (Bot) 1 0.139942D+01 0.145949 0.336060 Vib (Bot) 2 0.994122D+00 -0.002560 -0.005895 Vib (Bot) 3 0.709048D+00 -0.149325 -0.343832 Vib (Bot) 4 0.517972D+00 -0.285693 -0.657833 Vib (Bot) 5 0.435910D+00 -0.360603 -0.830319 Vib (Bot) 6 0.361606D+00 -0.441764 -1.017199 Vib (Bot) 7 0.254031D+00 -0.595114 -1.370300 Vib (V=0) 0.909644D+01 0.958871 2.207883 Vib (V=0) 1 0.198606D+01 0.297993 0.686154 Vib (V=0) 2 0.161278D+01 0.207575 0.477959 Vib (V=0) 3 0.136761D+01 0.135963 0.313065 Vib (V=0) 4 0.121993D+01 0.086334 0.198791 Vib (V=0) 5 0.116334D+01 0.065706 0.151294 Vib (V=0) 6 0.111706D+01 0.048075 0.110697 Vib (V=0) 7 0.106083D+01 0.025646 0.059053 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134301D+06 5.128080 11.807841 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003124 0.000042834 0.000039744 2 6 -0.000048570 -0.000021339 -0.000018537 3 6 0.000050304 0.000043389 -0.000005444 4 6 0.000029544 -0.000018698 0.000018757 5 6 -0.000026415 -0.000002592 -0.000018867 6 6 0.000009195 -0.000031457 -0.000015479 7 1 0.000001362 0.000002278 0.000002846 8 1 0.000003854 -0.000001763 0.000003750 9 1 -0.000003037 -0.000003807 -0.000003004 10 1 0.000005050 -0.000000287 0.000003878 11 1 0.000005761 -0.000000615 0.000003331 12 1 0.000001749 -0.000007091 -0.000004854 13 1 -0.000008149 0.000006873 -0.000006799 14 1 -0.000016021 -0.000006088 0.000002791 15 1 0.000003159 -0.000001365 0.000000373 16 1 -0.000010910 -0.000000271 -0.000002485 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050304 RMS 0.000018151 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000058054 RMS 0.000013933 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.43050 0.00306 0.01096 0.01112 0.01795 Eigenvalues --- 0.02013 0.02663 0.02919 0.03337 0.03572 Eigenvalues --- 0.04012 0.04124 0.04225 0.04964 0.05823 Eigenvalues --- 0.07335 0.07602 0.08611 0.09280 0.10522 Eigenvalues --- 0.11050 0.11278 0.11529 0.12840 0.14569 Eigenvalues --- 0.22769 0.24305 0.25896 0.25984 0.26373 Eigenvalues --- 0.26601 0.26969 0.27405 0.27521 0.27832 Eigenvalues --- 0.28859 0.29562 0.42535 0.57636 0.64857 Eigenvalues --- 0.76649 0.94451 Eigenvectors required to have negative eigenvalues: R7 R4 R1 R13 A13 1 -0.47247 0.30741 0.26638 -0.25720 -0.24051 A19 A15 D20 D3 R10 1 -0.21675 0.20821 -0.20636 0.19670 0.16711 Angle between quadratic step and forces= 74.19 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00036869 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60727 0.00006 0.00000 0.00011 0.00011 2.60738 R2 2.04455 0.00000 0.00000 -0.00001 -0.00001 2.04454 R3 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R4 2.61118 -0.00004 0.00000 -0.00004 -0.00004 2.61114 R5 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R6 2.04721 0.00000 0.00000 -0.00001 -0.00001 2.04720 R7 3.99657 0.00002 0.00000 -0.00031 -0.00031 3.99626 R8 2.04615 0.00000 0.00000 0.00004 0.00004 2.04619 R9 2.04718 0.00000 0.00000 0.00002 0.00002 2.04720 R10 2.60736 -0.00001 0.00000 0.00002 0.00002 2.60738 R11 2.05139 0.00000 0.00000 0.00001 0.00001 2.05141 R12 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R13 2.66664 0.00001 0.00000 -0.00003 -0.00003 2.66661 R14 2.05919 0.00000 0.00000 -0.00001 -0.00001 2.05918 R15 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 A1 2.11111 0.00000 0.00000 0.00001 0.00001 2.11113 A2 2.12520 0.00000 0.00000 0.00000 0.00000 2.12521 A3 1.97859 0.00000 0.00000 0.00003 0.00003 1.97862 A4 2.11011 0.00000 0.00000 0.00002 0.00002 2.11013 A5 2.10570 0.00000 0.00000 0.00004 0.00004 2.10574 A6 1.99322 0.00000 0.00000 0.00002 0.00002 1.99325 A7 1.91766 0.00005 0.00000 0.00024 0.00024 1.91790 A8 2.11019 0.00000 0.00000 -0.00006 -0.00006 2.11013 A9 2.10563 0.00000 0.00000 0.00011 0.00011 2.10574 A10 1.56391 -0.00002 0.00000 0.00009 0.00009 1.56401 A11 1.57205 -0.00001 0.00000 0.00004 0.00004 1.57209 A12 1.99346 -0.00001 0.00000 -0.00021 -0.00021 1.99325 A13 1.74411 0.00001 0.00000 -0.00010 -0.00010 1.74401 A14 1.52507 0.00002 0.00000 0.00030 0.00030 1.52537 A15 1.78158 -0.00003 0.00000 -0.00023 -0.00023 1.78134 A16 2.12527 -0.00001 0.00000 -0.00006 -0.00006 2.12521 A17 2.11109 0.00001 0.00000 0.00003 0.00003 2.11113 A18 1.97857 0.00000 0.00000 0.00005 0.00005 1.97862 A19 2.10689 0.00000 0.00000 -0.00005 -0.00005 2.10684 A20 2.09680 0.00000 0.00000 0.00006 0.00006 2.09686 A21 2.06543 0.00000 0.00000 0.00003 0.00003 2.06545 A22 2.10681 0.00002 0.00000 0.00003 0.00003 2.10684 A23 2.09683 0.00000 0.00000 0.00002 0.00002 2.09686 A24 2.06551 -0.00002 0.00000 -0.00005 -0.00005 2.06545 D1 -2.97156 -0.00001 0.00000 -0.00003 -0.00003 -2.97159 D2 -0.01213 0.00000 0.00000 -0.00006 -0.00006 -0.01219 D3 0.58443 -0.00001 0.00000 -0.00018 -0.00018 0.58425 D4 -2.73932 -0.00001 0.00000 -0.00021 -0.00021 -2.73953 D5 -1.78020 0.00001 0.00000 -0.00022 -0.00022 -1.78043 D6 -0.00002 0.00001 0.00000 0.00002 0.00002 0.00000 D7 2.71478 -0.00001 0.00000 -0.00049 -0.00049 2.71429 D8 1.78894 0.00000 0.00000 -0.00048 -0.00048 1.78847 D9 -2.71406 0.00001 0.00000 -0.00023 -0.00023 -2.71429 D10 0.00074 -0.00001 0.00000 -0.00074 -0.00074 0.00000 D11 -0.90918 0.00000 0.00000 0.00036 0.00036 -0.90882 D12 1.21674 0.00000 0.00000 0.00034 0.00034 1.21709 D13 -3.08830 0.00000 0.00000 0.00045 0.00045 -3.08785 D14 -3.05478 0.00000 0.00000 0.00034 0.00034 -3.05445 D15 -0.92886 0.00000 0.00000 0.00032 0.00032 -0.92854 D16 1.04929 0.00000 0.00000 0.00042 0.00042 1.04971 D17 1.23494 0.00001 0.00000 0.00055 0.00055 1.23549 D18 -2.92232 0.00000 0.00000 0.00053 0.00053 -2.92179 D19 -0.94418 0.00001 0.00000 0.00064 0.00064 -0.94354 D20 1.04046 0.00003 0.00000 0.00023 0.00023 1.04069 D21 -1.91871 0.00002 0.00000 -0.00001 -0.00001 -1.91871 D22 -0.58420 0.00001 0.00000 -0.00005 -0.00005 -0.58425 D23 2.73982 0.00000 0.00000 -0.00029 -0.00029 2.73953 D24 2.97171 0.00001 0.00000 -0.00011 -0.00011 2.97159 D25 0.01254 -0.00001 0.00000 -0.00035 -0.00035 0.01219 D26 0.00038 0.00000 0.00000 -0.00038 -0.00038 0.00000 D27 -2.96225 -0.00001 0.00000 -0.00037 -0.00037 -2.96261 D28 2.96276 0.00002 0.00000 -0.00014 -0.00014 2.96261 D29 0.00013 0.00001 0.00000 -0.00013 -0.00013 0.00000 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001009 0.001800 YES RMS Displacement 0.000369 0.001200 YES Predicted change in Energy=-3.146690D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.3797 -DE/DX = 0.0001 ! ! R2 R(1,7) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0856 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3818 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0828 -DE/DX = 0.0 ! ! R6 R(2,15) 1.0833 -DE/DX = 0.0 ! ! R7 R(3,4) 2.1149 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0828 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0833 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3798 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0856 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0819 -DE/DX = 0.0 ! ! R13 R(5,6) 1.4111 -DE/DX = 0.0 ! ! R14 R(5,11) 1.0897 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0897 -DE/DX = 0.0 ! ! A1 A(6,1,7) 120.9578 -DE/DX = 0.0 ! ! A2 A(6,1,16) 121.7651 -DE/DX = 0.0 ! ! A3 A(7,1,16) 113.3647 -DE/DX = 0.0 ! ! A4 A(3,2,8) 120.9002 -DE/DX = 0.0 ! ! A5 A(3,2,15) 120.6476 -DE/DX = 0.0 ! ! A6 A(8,2,15) 114.2032 -DE/DX = 0.0 ! ! A7 A(2,3,4) 109.8739 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.9051 -DE/DX = 0.0 ! ! A9 A(2,3,14) 120.6439 -DE/DX = 0.0 ! ! A10 A(4,3,9) 89.6057 -DE/DX = 0.0 ! ! A11 A(4,3,14) 90.0716 -DE/DX = 0.0 ! ! A12 A(9,3,14) 114.2169 -DE/DX = 0.0 ! ! A13 A(3,4,5) 99.9299 -DE/DX = 0.0 ! ! A14 A(3,4,10) 87.3802 -DE/DX = 0.0 ! ! A15 A(3,4,13) 102.0769 -DE/DX = 0.0 ! ! A16 A(5,4,10) 121.769 -DE/DX = 0.0 ! ! A17 A(5,4,13) 120.9568 -DE/DX = 0.0 ! ! A18 A(10,4,13) 113.3636 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.7159 -DE/DX = 0.0 ! ! A20 A(4,5,11) 120.1376 -DE/DX = 0.0 ! ! A21 A(6,5,11) 118.3403 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.7115 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.1398 -DE/DX = 0.0 ! ! A24 A(5,6,12) 118.3448 -DE/DX = 0.0 ! ! D1 D(7,1,6,5) -170.258 -DE/DX = 0.0 ! ! D2 D(7,1,6,12) -0.6951 -DE/DX = 0.0 ! ! D3 D(16,1,6,5) 33.4854 -DE/DX = 0.0 ! ! D4 D(16,1,6,12) -156.9517 -DE/DX = 0.0 ! ! D5 D(8,2,3,4) -101.9981 -DE/DX = 0.0 ! ! D6 D(8,2,3,9) -0.0014 -DE/DX = 0.0 ! ! D7 D(8,2,3,14) 155.5455 -DE/DX = 0.0 ! ! D8 D(15,2,3,4) 102.499 -DE/DX = 0.0 ! ! D9 D(15,2,3,9) -155.5043 -DE/DX = 0.0 ! ! D10 D(15,2,3,14) 0.0426 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -52.0923 -DE/DX = 0.0 ! ! D12 D(2,3,4,10) 69.7141 -DE/DX = 0.0 ! ! D13 D(2,3,4,13) -176.9466 -DE/DX = 0.0 ! ! D14 D(9,3,4,5) -175.026 -DE/DX = 0.0 ! ! D15 D(9,3,4,10) -53.2196 -DE/DX = 0.0 ! ! D16 D(9,3,4,13) 60.1197 -DE/DX = 0.0 ! ! D17 D(14,3,4,5) 70.757 -DE/DX = 0.0 ! ! D18 D(14,3,4,10) -167.4365 -DE/DX = 0.0 ! ! D19 D(14,3,4,13) -54.0973 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 59.6139 -DE/DX = 0.0 ! ! D21 D(3,4,5,11) -109.9337 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -33.472 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) 156.9803 -DE/DX = 0.0 ! ! D24 D(13,4,5,6) 170.2663 -DE/DX = 0.0 ! ! D25 D(13,4,5,11) 0.7187 -DE/DX = 0.0 ! ! D26 D(4,5,6,1) 0.0219 -DE/DX = 0.0 ! ! D27 D(4,5,6,12) -169.7244 -DE/DX = 0.0 ! ! D28 D(11,5,6,1) 169.7535 -DE/DX = 0.0 ! ! D29 D(11,5,6,12) 0.0072 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-280|Freq|RPM6|ZDO|C6H10|SPK15|24-Jan-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||TS_TS PM6||0,1|C,0.9319507285,1.1360794808,0.4758695667|C,-1.035836205,1.223 4427804,-0.2935241401|C,-1.6126271472,-0.031553816,-0.253500234|C,-0.2 453652926,-1.4256250994,0.5588665589|C,0.8502444082,-1.1791753816,-0.2 427712585|C,1.4391311836,0.10251901,-0.2844713119|H,1.2754519516,2.152 1392181,0.33374604|H,-1.2843236137,1.9734950363,0.4468280463|H,-2.3253 267179,-0.2916764803,0.5190300748|H,-0.379381514,-0.9257294965,1.51310 17585|H,1.1681446171,-1.9186485703,-0.9772860342|H,2.1886845355,0.3028 265921,-1.0495963935|H,-0.7950824989,-2.3541433755,0.4799894048|H,-1.6 925131384,-0.6314441968,-1.1520190069|H,-0.6553364724,1.6269105034,-1. 2241406298|H,0.4897181757,0.9637257953,1.4521705589||Version=EM64W-G09 RevD.01|State=1-A|HF=0.1128602|RMSD=1.971e-009|RMSF=1.815e-005|ZeroPoi nt=0.1292308|Thermal=0.1356491|Dipole=-0.1900668,0.0892457,0.0548977|D ipoleDeriv=-0.0796851,-0.1509246,0.0452915,-0.1079189,-0.2875664,-0.00 08663,0.0152334,-0.0306155,-0.2919105,-0.2807146,0.2109388,0.0433122,0 .0361524,-0.325678,-0.0068221,-0.0630955,0.0342309,-0.305014,-0.429569 6,-0.0882276,0.0411573,0.0795487,-0.1779505,-0.0371711,-0.0682443,0.02 09278,-0.303675,-0.0699716,-0.0990126,0.0301658,-0.142749,-0.2971573,- 0.0300321,0.0353336,0.0110499,-0.2923572,-0.2370703,0.1922676,-0.08980 06,-0.0241833,-0.1695788,-0.0432618,0.0863734,0.0043673,-0.1761757,-0. 2809339,-0.0649752,-0.0198402,0.1593205,-0.1242222,0.0896745,0.0472299 ,-0.0695952,-0.1781643,0.1216246,0.0341351,0.0175962,0.0710571,0.23245 95,0.0164028,-0.0062809,-0.0300317,0.1107034,0.1504424,-0.0314074,0.01 25399,-0.065982,0.1745884,0.0163938,-0.0402829,0.0875234,0.1270457,0.2 101921,-0.0136121,-0.0055491,0.0163954,0.1101496,-0.0197004,-0.0957095 ,-0.0251473,0.1318478,0.1063959,0.0021357,0.0004307,-0.0203565,0.06028 09,0.0371784,-0.0244148,-0.0669564,0.2000177,0.1213237,-0.0634478,0.00 39163,-0.0788547,0.1785947,0.0433355,-0.0317333,0.0668924,0.1628776,0. 2220778,0.0077253,-0.0322097,0.0206353,0.0728339,-0.0268641,-0.0741443 ,-0.0148139,0.1679501,0.1337519,0.0815422,-0.0059352,0.0445331,0.22028 66,-0.0310325,0.0157258,0.0164664,0.1107488,0.1202668,-0.001304,0.0080 102,0.0390106,0.1208644,0.0416429,0.1135141,0.0315348,0.1659671,0.1026 282,0.0193516,-0.0258234,-0.0150812,0.1318911,-0.0310289,0.0524442,-0. 1053548,0.1726241,0.0891613,-0.035135,-0.0232864,-0.0114703,0.0802043, -0.0178431,0.0382731,0.0694143,0.1973711|Polar=63.5453824,1.4629123,66 .5366938,-6.1143393,1.7171976,33.38914|HyperPolar=49.6021639,-15.91621 79,12.7468383,-10.9039277,19.6742262,-3.5225973,13.7119931,5.9932953,- 3.5931068,-1.3577089|PG=C01 [X(C6H10)]|NImag=1||0.12581795,0.01055951, 0.58751271,-0.17986112,0.14592193,0.44616689,0.13635333,-0.05305565,0. 00603131,0.11442400,0.05867082,-0.03646642,0.00189986,0.09951168,0.632 28946,0.03811710,-0.01277184,-0.00854702,-0.13624281,-0.00024877,0.378 85219,0.01307352,-0.01608569,-0.00326539,-0.15679912,-0.18149375,0.004 84395,0.30967698,-0.11918940,0.04879329,-0.00227440,-0.02364852,-0.331 64274,0.04284620,0.26835739,0.44297845,0.02809063,-0.01602265,-0.00022 294,-0.02624964,-0.01377917,-0.07689120,-0.10130859,0.09382295,0.37299 024,-0.09253244,0.04052697,0.00544933,0.10116412,0.06050694,0.02481503 ,0.03502559,-0.13893241,0.04088504,0.36978119,0.03684706,-0.02645774,0 .00103195,-0.04439420,-0.03888360,-0.00775694,-0.02948895,0.06427060,- 0.02377165,0.21818693,0.33672239,0.00298583,-0.00452977,-0.00276088,-0 .00049453,0.00455817,-0.00061095,0.00301182,-0.00633715,-0.00801701,-0 .23806989,0.04216613,0.45294822,0.07872466,-0.03819163,-0.00964757,-0. 07471210,-0.03349587,-0.01752106,-0.04023965,0.09584725,-0.02742457,-0 .22830330,-0.10585418,0.19120507,0.47230991,0.06944260,-0.09057937,-0. 02400482,-0.06461205,-0.03838500,-0.01880983,-0.01553444,0.07096552,-0 .02124600,0.02048788,-0.10555142,0.02665022,0.11294067,0.55065633,-0.0 4066826,-0.00177861,0.00805081,0.03658182,0.01999981,0.01022772,0.0136 8940,-0.04703121,0.01588823,0.14905210,0.06090497,-0.20493531,-0.23664 255,0.07333798,0.39371560,-0.11169419,0.11894176,0.09592590,-0.0149234 6,0.00575434,-0.00131447,-0.00503458,-0.00578772,0.00353061,-0.0343858 6,-0.02599935,0.01436867,-0.10934717,-0.12813493,-0.00288714,0.3952789 9,-0.01030481,-0.23532662,-0.16075688,0.11980351,0.04937542,0.02996238 ,0.02718469,-0.10827802,0.03118677,-0.13563537,0.02533964,0.02534341,- 0.03378362,-0.24944559,-0.04289171,0.04757480,0.63062466,0.04930349,-0 .15425498,-0.19185605,0.03901518,0.01827921,0.01215410,0.00759579,-0.0 3430885,0.01042318,-0.01687644,0.03174783,0.00522949,0.03324477,0.0424 1449,-0.07997243,-0.21280918,0.11814662,0.39088931,-0.05389085,-0.0588 5234,0.00783828,-0.00830984,-0.00574967,-0.00118459,-0.00089016,0.0020 2433,-0.00080642,0.00079437,-0.00108829,-0.00025431,0.00181234,-0.0008 4903,0.00510408,0.00697458,0.00967944,0.00003140,0.05602096,-0.0558225 7,-0.20120547,0.02440409,-0.00231251,-0.00053555,-0.00057938,0.0002256 6,-0.00046203,0.00022437,0.00010747,0.00061688,-0.00008932,0.00101865, -0.00156093,-0.00211322,-0.00305366,-0.03794861,-0.00623239,0.06567107 ,0.24761168,0.00925045,0.02586070,-0.03935072,-0.00305138,-0.00251691, 0.00003554,-0.00036690,0.00136896,-0.00057279,0.00055795,-0.00060218,0 .00003587,0.00183954,-0.00205702,0.00181967,-0.00135366,-0.01765174,0. 00204053,-0.01543035,-0.02133420,0.04151625,-0.02267174,0.00937625,0.0 0015572,-0.02872816,0.03991644,0.03672901,0.00584366,-0.02193297,-0.00 292383,-0.00840694,0.00369331,0.00000628,0.00567528,0.00598228,-0.0029 9697,-0.00023660,-0.00872633,-0.00325714,-0.00109421,-0.00008645,0.000 00622,0.04648066,0.00911040,-0.00303150,-0.00033650,0.02544522,-0.1259 8008,-0.08916677,-0.00211410,-0.03124454,-0.02284281,0.00235767,-0.001 52440,-0.00006298,-0.00219135,-0.00159546,0.00108706,0.00026598,0.0027 3025,0.00098572,-0.00022661,0.00041595,-0.00010245,-0.03033687,0.15739 728,-0.00457853,0.00171030,0.00107439,0.03605599,-0.08554670,-0.124242 19,-0.00040689,-0.01471371,0.00222263,-0.00375568,0.00171980,-0.000325 43,0.00166063,0.00279804,-0.00103092,0.00022388,-0.00323866,-0.0013950 4,-0.00004774,0.00023320,0.00003240,-0.03827567,0.10925594,0.14083592, -0.00753474,0.00324005,0.00005747,-0.00295112,-0.00914903,0.01604755,- 0.11263664,-0.04483041,0.09378768,-0.02060237,0.01104863,0.00028765,0. 00564355,0.00520578,-0.00332779,-0.00047357,-0.00761379,-0.00239035,0. 00005927,-0.00007535,0.00003876,-0.00212469,0.00046396,-0.00125839,0.1 3507381,0.00433514,-0.00240480,0.00003998,-0.02901269,-0.02026598,0.01 897624,-0.03050261,-0.03479208,0.02617518,0.01101431,-0.00506765,0.000 16382,-0.00348832,-0.00295725,0.00200303,0.00075928,0.00437847,0.00126 229,-0.00016818,0.00006657,-0.00013914,0.00104033,-0.00071380,0.000975 19,0.04350367,0.05927053,-0.00381882,0.00176565,-0.00032802,0.01257125 ,0.01129816,0.00004954,0.08983622,0.02466992,-0.13151904,-0.00435318,0 .00242528,0.00103546,0.00262168,0.00189634,-0.00159004,-0.00109554,-0. 00318918,-0.00085011,0.00016920,-0.00005075,0.00017956,-0.00155578,0.0 0036932,0.00041919,-0.11011285,-0.03881212,0.15036455,0.00649893,-0.00 467277,0.00061009,-0.00794462,-0.00419677,-0.00237489,-0.00734913,0.01 385541,-0.00995979,-0.02224323,0.00287868,0.01688000,-0.01707105,0.002 09064,0.03135333,-0.00094387,0.00882516,0.00210507,-0.00000436,-0.0000 1253,-0.00003353,0.00064152,-0.00018883,0.00021302,-0.00060557,0.00040 136,-0.00069637,0.04429103,-0.00761987,0.00136457,0.00190506,0.0072162 6,0.00298750,0.00248148,0.00613480,-0.00976298,0.00726145,-0.00162659, -0.06952142,-0.07318646,0.00970565,0.01229558,-0.00462792,0.00015254,- 0.00836310,-0.00102515,-0.00002405,0.00017087,-0.00022022,-0.00047513, 0.00005794,-0.00008085,0.00010447,0.00034748,0.00032608,-0.00920538,0. 08146423,0.00626187,-0.00224801,-0.00043373,-0.00675663,-0.00337548,-0 .00229208,-0.01000510,0.01466661,-0.01178306,0.03188417,-0.08287496,-0 .18036678,0.00925547,-0.01404928,-0.02102541,0.00058737,0.00754852,0.0 0061651,-0.00004345,0.00026723,-0.00015481,0.00047264,-0.00014285,0.00 031667,-0.00044470,-0.00006825,0.00049081,-0.03407281,0.08913279,0.216 98776,0.00364455,-0.00343295,0.00168081,-0.00238698,-0.00164505,-0.000 72105,-0.00089601,0.00302725,-0.00093956,-0.00957599,0.01164999,0.0259 5905,-0.05679657,0.03524789,0.03410783,0.00577176,-0.00610303,-0.00469 851,0.00015016,-0.00020124,-0.00011061,0.00022993,-0.00000994,0.000183 69,0.00022556,-0.00013741,0.00013806,0.00013191,-0.00238373,0.00278150 ,0.06116396,-0.00347384,-0.00126473,-0.00022101,0.00123875,0.00126622, 0.00042342,0.00024961,-0.00162896,0.00037420,0.00129339,0.00413667,-0. 00318243,0.03917675,-0.11734410,-0.08433249,-0.00061616,-0.03705597,-0 .02045213,0.00038581,-0.00035552,-0.00011930,-0.00014516,-0.00006547,- 0.00019973,-0.00005575,0.00005976,-0.00006487,-0.00158433,0.00096401,- 0.00063817,-0.03676110,0.15161324,0.00412226,-0.00188447,0.00162787,-0 .00279971,-0.00121625,-0.00077872,-0.00083433,0.00363055,-0.00140425,0 .02416769,-0.01361776,-0.02012567,0.02912896,-0.08625432,-0.11860284,0 .00106236,-0.00711730,0.00125889,-0.00018496,-0.00003268,-0.00012741,0 .00025014,-0.00015983,-0.00002811,0.00037319,-0.00020230,0.00015654,0. 00357863,-0.00199930,0.00070264,-0.05725746,0.10700709,0.13769113,-0.0 0695875,0.00334391,0.01885767,-0.00304928,-0.00159435,-0.00077577,-0.0 0012842,0.00324814,-0.00098253,0.00437441,-0.00294526,0.00135627,-0.01 507023,-0.01812128,0.01384168,-0.12417601,-0.01686444,0.08736074,-0.00 113528,0.00065985,-0.00100889,0.00023930,-0.00005214,0.00014025,0.0001 5077,-0.00021331,0.00027891,-0.00032418,0.00006729,-0.00004546,-0.0002 7708,-0.00010733,-0.00077295,0.14364140,0.01384329,0.00111810,-0.01912 586,0.00111075,0.00034098,0.00035034,0.00029076,-0.00087153,0.00026986 ,-0.00273204,-0.00199969,-0.00087054,-0.02360721,-0.01453216,0.0183173 7,-0.02101628,-0.04251612,0.02544741,0.00096742,-0.00000888,-0.0004829 5,-0.00011762,0.00004875,-0.00005394,-0.00007539,0.00002304,-0.0000104 2,0.00027148,-0.00004379,-0.00005537,-0.00036357,-0.00060687,0.0006240 5,0.03212340,0.06056345,0.02506016,-0.01071626,-0.01971326,-0.00332851 ,-0.00178700,-0.00123404,-0.00093663,0.00284909,-0.00090369,0.00420577 ,-0.00163756,0.00164153,0.00776398,0.00511689,-0.00042291,0.08578592,0 .03038929,-0.12605354,-0.00139196,-0.00020270,-0.00067857,0.00040198,- 0.00014487,0.00015443,0.00028512,-0.00008373,-0.00003661,-0.00037390,0 .00010292,-0.00012024,-0.00095260,0.00021420,-0.00003218,-0.12051615,- 0.02285056,0.14626316,0.00119336,0.00042931,-0.00014991,-0.00180144,-0 .00056703,-0.00063707,0.00013902,0.00501721,-0.00060155,-0.08252714,-0 .08100404,-0.00799456,-0.02169439,-0.02743537,0.00680977,-0.00002259,- 0.00045445,0.00500707,-0.00009760,-0.00022241,0.00006990,0.00019045,0. 00004095,0.00014647,-0.00007385,0.00078254,-0.00024793,0.00431245,-0.0 0244839,-0.00023731,-0.00131721,0.00051096,-0.00076686,-0.00023373,-0. 00053011,-0.00006487,0.10149799,-0.00070719,0.00024386,0.00025832,0.00 121871,0.00038997,0.00038429,0.00153609,-0.00867629,0.00170113,-0.0839 8596,-0.17506659,-0.01247156,-0.01451627,-0.00786848,0.00492243,-0.002 49315,0.00033580,-0.00235808,0.00013711,-0.00016898,0.00019613,-0.0000 5585,-0.00005905,-0.00008109,0.00065396,-0.00061009,-0.00009671,-0.008 13843,-0.01294886,-0.00851251,0.00084508,0.00026552,0.00111712,0.00006 243,0.00004427,0.00015086,0.10524648,0.20440295,0.00083121,-0.00005241 ,0.00000686,-0.00131371,-0.00064980,-0.00051460,-0.00016237,0.00429606 ,-0.00025005,-0.00801844,-0.01456669,-0.03686635,0.01388165,0.01372353 ,0.00062896,0.00294256,0.00003244,0.00176171,-0.00010719,-0.00016362,0 .00005054,0.00013359,0.00007277,0.00017389,0.00004931,0.00007803,0.000 03840,-0.00695668,-0.01918950,-0.00298960,-0.00032214,0.00101771,-0.00 077147,0.00001739,0.00016506,-0.00014320,-0.00101723,0.01426452,0.0392 3801,-0.00748641,0.00303705,-0.00007822,0.01074116,-0.00720943,-0.0084 6224,-0.03337131,-0.02201307,-0.00599124,-0.01405365,0.00773683,-0.008 07987,0.00351141,0.00526315,-0.00409076,-0.00029688,-0.00692333,-0.002 08214,0.00009664,-0.00006883,0.00006744,0.00269365,-0.00210485,0.00174 867,0.00245987,0.00518914,0.01400032,0.00037532,-0.00027436,0.00025837 ,0.00007371,-0.00001043,0.00014221,0.00012461,-0.00004604,0.00013100,0 .00012928,0.00020720,-0.00025598,0.03651066,0.00431796,-0.00228855,0.0 0011846,-0.01484459,-0.03319958,-0.02495663,-0.00996172,-0.08092855,-0 .08753533,0.00785667,-0.00344211,0.00340660,-0.00263022,-0.00267759,0. 00227855,0.00065287,0.00394122,0.00119394,-0.00018298,0.00004287,-0.00 015853,-0.00309219,-0.00181480,-0.00105115,-0.00016456,0.00447009,0.00 003028,-0.00020692,0.00011405,-0.00033812,-0.00001442,0.00008670,-0.00 002951,-0.00021273,0.00001998,-0.00001858,0.00054049,-0.00029159,0.000 76315,0.01707350,0.11667677,-0.00375308,0.00166468,0.00017083,0.001027 76,-0.00755779,0.00000227,-0.00734799,-0.09617139,-0.16542103,-0.01193 761,0.00614280,-0.00676169,0.00236215,0.00329257,-0.00200985,0.0003870 3,-0.00424222,-0.00155849,-0.00003466,-0.00002411,-0.00003808,0.001299 68,-0.00034752,0.00055290,0.00502392,-0.00956971,-0.01927033,0.0002492 8,-0.00032155,-0.00009308,0.00012900,0.00002357,0.00026706,-0.00003859 ,-0.00005421,0.00029542,-0.00006229,0.00063384,-0.00016209,0.01352879, 0.10598892,0.19328839,-0.01617716,0.00619765,-0.00796257,-0.04172927,- 0.01503738,0.06028891,-0.00314358,-0.02635770,0.01489990,-0.00823358,0 .00380785,-0.00014142,0.00527436,0.00534096,-0.00272481,-0.00148178,-0 .00714030,-0.00403532,-0.00051484,-0.00003422,-0.00073728,0.00159898,- 0.00079246,0.00864956,0.00273970,-0.00302552,0.00204612,0.00065275,-0. 00048664,0.00047805,0.00019509,-0.00014715,0.00011008,0.00009918,0.000 00591,0.00011992,0.00019383,-0.00009281,0.00016371,-0.00223982,0.00128 763,-0.00124529,0.06228265,0.00580843,-0.00139627,0.00349557,-0.026956 46,-0.06280247,0.05682403,-0.01862952,-0.01730595,0.02403735,0.0022955 4,-0.00155572,0.00001878,-0.00196950,-0.00142953,0.00084835,0.00107144 ,0.00206181,0.00138159,-0.00035368,0.00028441,-0.00031783,0.00430751,0 .00529240,-0.01204846,-0.00208063,-0.00185119,-0.00046643,-0.00023655, 0.00013801,-0.00012567,0.00001104,-0.00004790,-0.00006952,0.00000763,0 .00005689,-0.00007823,0.00001255,-0.00004561,0.00005228,0.00030727,-0. 00076568,0.00062930,0.03658213,0.07933859,-0.01254716,0.00463547,-0.00 671537,0.06660117,0.06319440,-0.17514972,0.00746331,0.00569041,-0.0019 9855,-0.00363110,0.00176493,0.00016947,0.00341191,0.00233094,-0.001754 82,-0.00102669,-0.00398253,-0.00174972,-0.00049598,-0.00038837,-0.0000 9486,0.00980851,0.00114083,-0.01923772,0.00116624,-0.00055940,0.000539 84,0.00033794,-0.00024074,0.00020479,0.00001769,0.00008660,0.00029208, 0.00007050,-0.00010234,0.00027298,-0.00001070,0.00004470,-0.00004702,- 0.00123839,0.00057228,0.00053341,-0.07032859,-0.07420393,0.20485038,-0 .04634806,-0.02136733,0.06435733,-0.01935659,-0.00422616,-0.01161117,- 0.00327326,0.01132442,-0.00401000,0.00973596,-0.00507866,-0.00102631,- 0.00972622,-0.00732440,0.00280214,-0.00500891,0.02049507,0.02248869,0. 00002965,-0.00579329,0.01026321,-0.00033113,0.00033288,-0.00069940,0.0 0065028,-0.00047750,0.00021879,-0.00042012,0.00116502,-0.00037542,-0.0 0033706,0.00004634,-0.00031877,0.00272274,-0.00012454,0.00381066,0.000 11229,0.00008175,0.00013467,0.00073334,-0.00041926,0.00041297,0.000484 72,-0.00017775,0.00040258,0.07032955,-0.01582041,-0.03860812,0.0276437 8,0.00329578,0.00151325,0.00204329,-0.00016700,-0.00141911,0.00014632, -0.00172792,-0.00201204,-0.00157599,0.00104444,0.00001204,-0.00092607, 0.01192625,0.00014056,-0.02222897,-0.01137102,-0.00696361,0.01827704,0 .00065250,0.00008686,0.00032154,-0.00017544,0.00004696,-0.00009025,0.0 0012100,0.00073547,0.00081344,0.00027164,-0.00002266,0.00020496,0.0005 9827,-0.00163624,-0.00130452,0.00008083,0.00005287,0.00015567,-0.00016 416,0.00005710,-0.00008795,-0.00010884,0.00002878,0.00001639,0.0115448 0,0.04798797,0.08120908,0.02269834,-0.18716891,-0.01764985,-0.00255293 ,-0.01106122,-0.00180690,0.00699848,-0.00254118,0.00563014,-0.00307863 ,-0.00028924,-0.00514576,-0.00514481,0.00101493,0.01567265,0.00046853, -0.02093739,0.00683999,0.00608193,-0.00469241,-0.00025296,0.00039465,0 .00047689,0.00041831,-0.00024001,0.00032018,-0.00086050,-0.00031617,-0 .00006096,0.00000391,0.00006394,-0.00012684,0.00221622,-0.00156809,0.0 0070948,-0.00024211,-0.00015439,-0.00015319,0.00040176,-0.00026237,0.0 0020400,0.00041738,0.00002174,-0.00011546,-0.08685218,-0.02340915,0.22 442080||-0.00000312,-0.00004283,-0.00003974,0.00004857,0.00002134,0.00 001854,-0.00005030,-0.00004339,0.00000544,-0.00002954,0.00001870,-0.00 001876,0.00002641,0.00000259,0.00001887,-0.00000919,0.00003146,0.00001 548,-0.00000136,-0.00000228,-0.00000285,-0.00000385,0.00000176,-0.0000 0375,0.00000304,0.00000381,0.00000300,-0.00000505,0.00000029,-0.000003 88,-0.00000576,0.00000062,-0.00000333,-0.00000175,0.00000709,0.0000048 5,0.00000815,-0.00000687,0.00000680,0.00001602,0.00000609,-0.00000279, -0.00000316,0.00000136,-0.00000037,0.00001091,0.00000027,0.00000249||| @ WERE I TO AWAIT PERFECTION, MY BOOK WOULD NEVER BE FINISHED. -- HISTORY OF CHINESE WRITING TAI T'UNG, 13TH CENTURY 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 Wed Jan 24 12:09:01 2018.