Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6936. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 23-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 1\TS_opt_pm6 .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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.88498 0.97444 0. H -2.42584 1.21245 0.90786 H -1.66372 -0.07888 -0.09999 C -1.3481 1.90556 -0.81507 H -0.65876 1.62444 -1.61262 C -1.7879 3.28595 -0.80158 C -2.76704 3.7147 0.02656 H -3.18071 4.71267 -0.04282 H -1.4002 3.92717 -1.59348 H -3.0277 3.20483 0.9486 C -4.43205 2.50363 -0.74872 H -4.37373 3.12343 -1.63587 H -5.01525 2.93771 0.05441 C -4.07725 1.20233 -0.75978 H -4.31257 0.52514 0.04916 H -3.67769 0.71657 -1.6398 Add virtual bond connecting atoms C11 and C7 Dist= 4.16D+00. Add virtual bond connecting atoms C11 and H10 Dist= 4.37D+00. Add virtual bond connecting atoms H13 and H10 Dist= 4.15D+00. Add virtual bond connecting atoms C14 and C1 Dist= 4.41D+00. Add virtual bond connecting atoms H15 and H2 Dist= 4.13D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0832 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0809 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3489 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.3314 calculate D2E/DX2 analytically ! ! R5 R(2,15) 2.1839 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.091 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.4488 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.3522 calculate D2E/DX2 analytically ! ! R9 R(6,9) 1.0902 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.0825 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.0854 calculate D2E/DX2 analytically ! ! R12 R(7,11) 2.2 calculate D2E/DX2 analytically ! ! R13 R(10,11) 2.3119 calculate D2E/DX2 analytically ! ! R14 R(10,13) 2.1957 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0838 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0833 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.3488 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0809 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0817 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.1934 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.6062 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 77.4171 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 122.362 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 104.9272 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 96.308 calculate D2E/DX2 analytically ! ! A7 A(1,2,15) 91.8719 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 121.0197 calculate D2E/DX2 analytically ! ! A9 A(1,4,6) 122.088 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 116.366 calculate D2E/DX2 analytically ! ! A11 A(4,6,7) 121.8454 calculate D2E/DX2 analytically ! ! A12 A(4,6,9) 116.4659 calculate D2E/DX2 analytically ! ! A13 A(7,6,9) 121.056 calculate D2E/DX2 analytically ! ! A14 A(6,7,8) 121.9907 calculate D2E/DX2 analytically ! ! A15 A(6,7,10) 123.04 calculate D2E/DX2 analytically ! ! A16 A(6,7,11) 99.0711 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 113.3117 calculate D2E/DX2 analytically ! ! A18 A(8,7,11) 101.2851 calculate D2E/DX2 analytically ! ! A19 A(7,10,13) 85.9046 calculate D2E/DX2 analytically ! ! A20 A(7,11,12) 86.1537 calculate D2E/DX2 analytically ! ! A21 A(7,11,13) 85.7335 calculate D2E/DX2 analytically ! ! A22 A(7,11,14) 109.5661 calculate D2E/DX2 analytically ! ! A23 A(10,11,12) 113.2551 calculate D2E/DX2 analytically ! ! A24 A(10,11,14) 97.9811 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 113.9956 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 122.0638 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 122.2939 calculate D2E/DX2 analytically ! ! A28 A(1,14,11) 109.8148 calculate D2E/DX2 analytically ! ! A29 A(1,14,15) 84.2369 calculate D2E/DX2 analytically ! ! A30 A(1,14,16) 82.7556 calculate D2E/DX2 analytically ! ! A31 A(11,14,15) 122.7531 calculate D2E/DX2 analytically ! ! A32 A(11,14,16) 122.485 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 114.0752 calculate D2E/DX2 analytically ! ! A34 A(2,15,14) 84.7793 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,15) -78.7604 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,15) 111.5253 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,15) 22.2798 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) 168.5444 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,6) -20.0802 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,5) -0.2515 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,6) 171.1239 calculate D2E/DX2 analytically ! ! D8 D(14,1,4,5) -112.3909 calculate D2E/DX2 analytically ! ! D9 D(14,1,4,6) 58.9845 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,11) 72.485 calculate D2E/DX2 analytically ! ! D11 D(2,1,14,15) -50.3092 calculate D2E/DX2 analytically ! ! D12 D(2,1,14,16) -165.5318 calculate D2E/DX2 analytically ! ! D13 D(3,1,14,11) -176.5304 calculate D2E/DX2 analytically ! ! D14 D(3,1,14,15) 60.6753 calculate D2E/DX2 analytically ! ! D15 D(3,1,14,16) -54.5472 calculate D2E/DX2 analytically ! ! D16 D(4,1,14,11) -50.5999 calculate D2E/DX2 analytically ! ! D17 D(4,1,14,15) -173.3942 calculate D2E/DX2 analytically ! ! D18 D(4,1,14,16) 71.3833 calculate D2E/DX2 analytically ! ! D19 D(1,2,15,14) -53.2656 calculate D2E/DX2 analytically ! ! D20 D(1,4,6,7) -0.3162 calculate D2E/DX2 analytically ! ! D21 D(1,4,6,9) -171.2843 calculate D2E/DX2 analytically ! ! D22 D(5,4,6,7) 171.4372 calculate D2E/DX2 analytically ! ! D23 D(5,4,6,9) 0.469 calculate D2E/DX2 analytically ! ! D24 D(4,6,7,8) -172.4448 calculate D2E/DX2 analytically ! ! D25 D(4,6,7,10) 23.218 calculate D2E/DX2 analytically ! ! D26 D(4,6,7,11) -62.9706 calculate D2E/DX2 analytically ! ! D27 D(9,6,7,8) -1.8865 calculate D2E/DX2 analytically ! ! D28 D(9,6,7,10) -166.2238 calculate D2E/DX2 analytically ! ! D29 D(9,6,7,11) 107.5876 calculate D2E/DX2 analytically ! ! D30 D(6,7,10,13) -119.0823 calculate D2E/DX2 analytically ! ! D31 D(8,7,10,13) 75.3555 calculate D2E/DX2 analytically ! ! D32 D(6,7,11,12) -69.293 calculate D2E/DX2 analytically ! ! D33 D(6,7,11,13) 176.2674 calculate D2E/DX2 analytically ! ! D34 D(6,7,11,14) 53.4432 calculate D2E/DX2 analytically ! ! D35 D(8,7,11,12) 56.0822 calculate D2E/DX2 analytically ! ! D36 D(8,7,11,13) -58.3574 calculate D2E/DX2 analytically ! ! D37 D(8,7,11,14) 178.8184 calculate D2E/DX2 analytically ! ! D38 D(7,10,11,13) -121.0539 calculate D2E/DX2 analytically ! ! D39 D(7,11,14,1) -1.334 calculate D2E/DX2 analytically ! ! D40 D(7,11,14,15) 94.686 calculate D2E/DX2 analytically ! ! D41 D(7,11,14,16) -95.3774 calculate D2E/DX2 analytically ! ! D42 D(10,11,14,1) -27.302 calculate D2E/DX2 analytically ! ! D43 D(10,11,14,15) 68.7181 calculate D2E/DX2 analytically ! ! D44 D(10,11,14,16) -121.3453 calculate D2E/DX2 analytically ! ! D45 D(12,11,14,1) 96.6348 calculate D2E/DX2 analytically ! ! D46 D(12,11,14,15) -167.3452 calculate D2E/DX2 analytically ! ! D47 D(12,11,14,16) 2.5915 calculate D2E/DX2 analytically ! ! D48 D(13,11,14,1) -98.8747 calculate D2E/DX2 analytically ! ! D49 D(13,11,14,15) -2.8546 calculate D2E/DX2 analytically ! ! D50 D(13,11,14,16) 167.082 calculate D2E/DX2 analytically ! ! D51 D(1,14,15,2) 21.9662 calculate D2E/DX2 analytically ! ! D52 D(11,14,15,2) -87.9221 calculate D2E/DX2 analytically ! ! D53 D(16,14,15,2) 101.3684 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. 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 -1.884984 0.974441 0.000000 2 1 0 -2.425838 1.212448 0.907863 3 1 0 -1.663717 -0.078876 -0.099989 4 6 0 -1.348099 1.905560 -0.815073 5 1 0 -0.658759 1.624445 -1.612620 6 6 0 -1.787899 3.285946 -0.801579 7 6 0 -2.767038 3.714699 0.026555 8 1 0 -3.180714 4.712671 -0.042820 9 1 0 -1.400196 3.927174 -1.593476 10 1 0 -3.027695 3.204828 0.948596 11 6 0 -4.432050 2.503628 -0.748716 12 1 0 -4.373734 3.123435 -1.635870 13 1 0 -5.015253 2.937710 0.054413 14 6 0 -4.077245 1.202328 -0.759776 15 1 0 -4.312568 0.525138 0.049157 16 1 0 -3.677693 0.716572 -1.639795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083229 0.000000 3 H 1.080941 1.806685 0.000000 4 C 1.348915 2.147192 2.132826 0.000000 5 H 2.127599 3.105663 2.489838 1.091007 0.000000 6 C 2.448471 2.761983 3.439430 1.448817 2.166410 7 C 2.878843 2.674768 3.952789 2.448410 3.391297 8 H 3.956654 3.704753 5.026278 3.440163 4.285052 9 H 3.390106 3.831237 4.283501 2.166921 2.419226 10 H 2.679599 2.081699 3.707112 2.760375 3.830052 11 C 3.063745 2.904529 3.841073 3.142108 3.969511 12 H 3.672618 3.730516 4.467429 3.363242 4.006064 13 H 3.695398 3.226449 4.511809 3.907603 4.845896 14 C 2.331352 2.346970 2.811035 2.818835 3.548461 15 H 2.469302 2.183923 2.720935 3.382386 4.161766 16 H 2.443201 2.881596 2.657036 2.742420 3.152608 6 7 8 9 10 6 C 0.000000 7 C 1.352164 0.000000 8 H 2.133353 1.082538 0.000000 9 H 1.090224 2.130235 2.488330 0.000000 10 H 2.146343 1.085389 1.811052 3.103654 0.000000 11 C 2.757961 2.200001 2.635147 3.454308 2.311874 12 H 2.721947 2.386362 2.546915 3.080539 2.915118 13 H 3.357053 2.378857 2.554501 4.094290 2.195746 14 C 3.095855 2.940573 3.693278 3.909787 2.833742 15 H 3.836635 3.544358 4.338777 4.770116 3.104936 16 H 3.297819 3.548913 4.331989 3.936636 3.648792 11 12 13 14 15 11 C 0.000000 12 H 1.083791 0.000000 13 H 1.083314 1.817442 0.000000 14 C 1.348848 2.132158 2.134084 0.000000 15 H 2.136656 3.097451 2.512827 1.080896 0.000000 16 H 2.134630 2.505490 3.097234 1.081681 1.814462 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 0.887192 -1.273931 0.505567 2 1 0 0.346338 -1.035925 1.413430 3 1 0 1.108461 -2.327248 0.405578 4 6 0 1.424077 -0.342812 -0.309506 5 1 0 2.113417 -0.623926 -1.107053 6 6 0 0.984275 1.037574 -0.296012 7 6 0 0.005136 1.466326 0.532122 8 1 0 -0.408541 2.464298 0.462747 9 1 0 1.371977 1.678802 -1.087909 10 1 0 -0.255521 0.956455 1.454163 11 6 0 -1.659875 0.255253 -0.243149 12 1 0 -1.601560 0.875060 -1.130303 13 1 0 -2.243079 0.689335 0.559980 14 6 0 -1.305069 -1.046046 -0.254209 15 1 0 -1.540391 -1.723237 0.554724 16 1 0 -0.905516 -1.531802 -1.134228 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3207838 3.6558059 2.3533961 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.676550781039 -2.407380826563 0.955382884258 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 0.654484380593 -1.957613830014 2.670995320438 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 2.094686860427 -4.397861057638 0.766431057956 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 2.691114586245 -0.647819875991 -0.584881864052 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 3.993778945040 -1.179048898091 -2.092027272156 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 1.860010350194 1.960730766917 -0.559381899615 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 16 - 19 0.009704960878 2.770954612593 1.005564561716 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -0.772031326448 4.656847576893 0.874464811247 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 2.592661594853 3.172476829163 -2.055850355069 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -0.482864392797 1.807437552901 2.747969535008 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 -3.136709373348 0.482358859130 -0.459485307052 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 H12 Shell 12 S 6 bf 27 - 27 -3.026509308790 1.653624457714 -2.135963404746 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 28 - 28 -4.238804166872 1.302653824879 1.058208552326 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 C14 Shell 14 SP 6 bf 29 - 32 -2.466222563667 -1.976741068022 -0.480385678082 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 H15 Shell 15 S 6 bf 33 - 33 -2.910917270304 -3.256445165305 1.048276151772 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 -1.711177763745 -2.894686098890 -2.143380579818 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 143.1290704432 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) = 0.103747025962 A.U. after 15 cycles NFock= 14 Conv=0.48D-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=1.62D-02 Max=1.08D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.31D-03 Max=2.70D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.84D-04 Max=4.19D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.36D-05 Max=5.73D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.11D-05 Max=1.00D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.22D-06 Max=1.46D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=3.81D-07 Max=2.42D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 39 RMS=4.93D-08 Max=2.87D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=7.29D-09 Max=4.07D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 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 -- -1.05670 -0.96110 -0.93463 -0.80545 -0.75250 Alpha occ. eigenvalues -- -0.66267 -0.62053 -0.58834 -0.53923 -0.51747 Alpha occ. eigenvalues -- -0.50876 -0.46024 -0.45219 -0.43900 -0.42953 Alpha occ. eigenvalues -- -0.34566 -0.33242 Alpha virt. eigenvalues -- 0.01526 0.04204 0.08956 0.17364 0.19483 Alpha virt. eigenvalues -- 0.20963 0.21627 0.21724 0.21995 0.22061 Alpha virt. eigenvalues -- 0.22911 0.23558 0.23780 0.23826 0.24654 Alpha virt. eigenvalues -- 0.24701 0.24891 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05670 -0.96110 -0.93463 -0.80545 -0.75250 1 1 C 1S 0.34168 -0.17822 -0.45630 0.36560 0.00894 2 1PX 0.00966 -0.08429 -0.04502 -0.04088 0.12951 3 1PY 0.10961 -0.07307 -0.01462 -0.10461 0.06322 4 1PZ -0.06167 0.05347 0.06512 0.11687 -0.07346 5 2 H 1S 0.15888 -0.03577 -0.17019 0.23324 -0.06961 6 3 H 1S 0.11562 -0.05816 -0.21379 0.21703 -0.01756 7 4 C 1S 0.41782 -0.32401 -0.27448 -0.27391 0.17439 8 1PX -0.09629 0.01087 0.01392 -0.07567 0.05824 9 1PY 0.03011 -0.02180 0.22886 -0.24761 -0.08373 10 1PZ 0.06515 -0.02837 -0.06970 0.18467 -0.01078 11 5 H 1S 0.13935 -0.13226 -0.12422 -0.19247 0.11828 12 6 C 1S 0.42615 -0.24366 0.33190 -0.28998 -0.15277 13 1PX -0.06750 -0.04422 -0.13558 -0.19936 0.02284 14 1PY -0.07722 0.06970 0.16886 0.14507 -0.10615 15 1PZ 0.06630 -0.00794 0.07564 0.18683 -0.02159 16 7 C 1S 0.36314 -0.04407 0.47604 0.35505 -0.04130 17 1PX 0.06767 -0.10715 0.07071 -0.09940 -0.14852 18 1PY -0.08258 0.01023 0.02009 0.05969 -0.01443 19 1PZ -0.06590 0.03250 -0.07271 0.12619 0.05153 20 8 H 1S 0.12641 0.00505 0.22012 0.21352 0.01099 21 9 H 1S 0.14282 -0.09689 0.14920 -0.20122 -0.09225 22 10 H 1S 0.16728 0.01303 0.16729 0.23300 0.03494 23 11 C 1S 0.27628 0.52579 0.01545 -0.08900 0.41265 24 1PX 0.05821 0.01077 0.00895 0.01789 -0.10315 25 1PY -0.04808 -0.14722 0.10065 0.09549 0.27400 26 1PZ 0.01168 -0.00167 0.01101 0.05555 0.00087 27 12 H 1S 0.12012 0.20231 0.04014 -0.03446 0.27933 28 13 H 1S 0.11515 0.21435 0.03560 0.00763 0.29474 29 14 C 1S 0.26546 0.49970 -0.17015 -0.12914 -0.41030 30 1PX 0.02033 -0.07346 -0.02826 0.05381 -0.06667 31 1PY 0.07711 0.14949 0.03712 -0.04662 0.28694 32 1PZ 0.01137 -0.00045 -0.00549 0.05005 -0.00399 33 15 H 1S 0.10926 0.19499 -0.09671 -0.02021 -0.29650 34 16 H 1S 0.11432 0.18272 -0.09848 -0.05842 -0.27869 6 7 8 9 10 O O O O O Eigenvalues -- -0.66267 -0.62053 -0.58834 -0.53923 -0.51747 1 1 C 1S 0.24458 0.05428 -0.00093 -0.00258 0.01439 2 1PX -0.11707 0.13861 -0.04756 -0.23445 0.02915 3 1PY -0.17811 -0.31901 -0.12316 -0.12012 -0.23207 4 1PZ 0.24282 -0.15838 0.14398 0.29169 0.12011 5 2 H 1S 0.23809 -0.15598 0.10198 0.23934 0.03920 6 3 H 1S 0.20170 0.25567 0.06592 0.03588 0.16540 7 4 C 1S -0.27991 0.00065 0.01361 -0.01111 -0.03075 8 1PX -0.11273 0.21796 0.15569 0.06014 0.17020 9 1PY 0.11932 -0.25404 0.09823 0.31327 0.06271 10 1PZ 0.11478 -0.23774 -0.13610 -0.19184 -0.13232 11 5 H 1S -0.24956 0.24696 0.12495 0.06916 0.12286 12 6 C 1S 0.28107 -0.01240 0.03037 -0.02013 0.00649 13 1PX 0.01729 0.02790 0.18985 0.23407 0.07705 14 1PY 0.17763 0.33065 0.02404 -0.21806 0.00720 15 1PZ -0.12659 -0.22501 -0.14609 -0.20220 0.02306 16 7 C 1S -0.24163 0.06795 -0.01386 -0.00303 0.05146 17 1PX 0.18401 -0.07968 -0.10060 -0.26520 0.04054 18 1PY -0.05751 0.35437 0.06540 -0.01552 -0.10565 19 1PZ -0.26250 -0.13998 0.14232 0.28759 0.18677 20 8 H 1S -0.18667 0.27126 0.05481 0.05546 -0.07016 21 9 H 1S 0.26077 0.23423 0.14325 0.06719 0.01760 22 10 H 1S -0.24994 -0.14749 0.09424 0.22639 0.16374 23 11 C 1S 0.14312 0.00211 -0.00377 -0.02448 0.01150 24 1PX -0.04642 -0.01651 -0.19089 0.06161 0.21430 25 1PY 0.08326 0.05155 -0.01295 0.23745 -0.48621 26 1PZ -0.05595 -0.12572 0.44623 -0.19759 -0.03413 27 12 H 1S 0.12727 0.09474 -0.25040 0.19499 -0.17635 28 13 H 1S 0.06704 -0.03777 0.28515 -0.05265 -0.23754 29 14 C 1S -0.13598 0.03166 -0.00510 -0.02439 0.00444 30 1PX -0.00996 0.01151 -0.16559 0.17765 -0.07282 31 1PY 0.10138 -0.07041 -0.09070 -0.16875 0.52607 32 1PZ 0.01978 -0.12737 0.44306 -0.20740 -0.05538 33 15 H 1S -0.08304 -0.01887 0.28113 -0.05525 -0.25448 34 16 H 1S -0.10712 0.11266 -0.24896 0.20102 -0.15916 11 12 13 14 15 O O O O O Eigenvalues -- -0.50876 -0.46024 -0.45219 -0.43900 -0.42953 1 1 C 1S 0.05886 0.03939 0.00088 -0.00568 -0.00029 2 1PX -0.06644 0.16524 0.26469 -0.12598 -0.13315 3 1PY 0.43701 -0.02224 0.10217 0.29151 0.05157 4 1PZ 0.12259 -0.30264 0.25389 0.06203 0.18845 5 2 H 1S 0.18036 -0.23889 0.07301 0.17056 0.16540 6 3 H 1S -0.30262 0.08892 -0.05437 -0.26626 -0.07773 7 4 C 1S 0.04639 -0.07519 0.02202 -0.05201 0.01901 8 1PX -0.10308 -0.21409 0.36854 0.13205 0.10032 9 1PY -0.02491 -0.05982 0.00364 -0.39999 0.01607 10 1PZ 0.20722 0.23446 0.26046 -0.15206 -0.12860 11 5 H 1S -0.12767 -0.28102 0.04906 0.22146 0.14621 12 6 C 1S -0.05413 0.07909 0.01786 -0.05015 -0.02204 13 1PX 0.18532 0.23426 0.28288 -0.11856 -0.10461 14 1PY 0.07600 0.09829 0.20020 0.40613 0.00413 15 1PZ -0.22790 -0.20209 0.30151 -0.16704 0.11975 16 7 C 1S -0.03520 -0.04026 0.00217 -0.00670 -0.00030 17 1PX -0.20458 -0.08369 0.31352 0.04567 0.08934 18 1PY 0.43272 -0.10909 0.08301 -0.33044 0.08694 19 1PZ -0.00562 0.32462 0.23322 0.06954 -0.18368 20 8 H 1S 0.33240 -0.09393 -0.04547 -0.27642 0.04643 21 9 H 1S 0.17350 0.28015 0.01224 0.23924 -0.12079 22 10 H 1S -0.11524 0.24054 0.05779 0.18705 -0.15191 23 11 C 1S -0.00752 -0.00528 0.02334 -0.00286 0.00500 24 1PX 0.07092 -0.10234 -0.30586 0.13088 -0.16433 25 1PY -0.18871 -0.02309 -0.01656 0.08750 -0.04580 26 1PZ -0.04001 0.21418 -0.19827 0.00847 0.40312 27 12 H 1S -0.05019 -0.16320 0.10165 0.03820 -0.29804 28 13 H 1S -0.10661 0.17125 0.01656 -0.02160 0.30722 29 14 C 1S 0.01323 0.00810 0.02249 -0.01113 -0.00521 30 1PX -0.02740 0.06843 -0.26696 0.13929 0.16148 31 1PY 0.20063 0.00041 -0.13501 -0.01075 0.05340 32 1PZ 0.01573 -0.24839 -0.15656 0.04713 -0.40264 33 15 H 1S -0.07278 -0.16696 0.03083 0.00887 -0.30691 34 16 H 1S -0.08503 0.18758 0.06298 0.00703 0.29512 16 17 18 19 20 O O V V V Eigenvalues -- -0.34566 -0.33242 0.01526 0.04204 0.08956 1 1 C 1S -0.05369 0.00207 -0.04070 0.00844 -0.02327 2 1PX 0.38249 -0.33547 0.46369 0.17142 0.32885 3 1PY -0.01306 -0.03449 0.03729 0.02635 0.03166 4 1PZ 0.17500 -0.24442 0.29657 0.12640 0.19012 5 2 H 1S -0.07633 -0.02749 0.00340 0.04499 0.01222 6 3 H 1S 0.03843 -0.00946 0.00435 -0.00555 -0.01509 7 4 C 1S 0.00293 0.00182 -0.00384 -0.01355 -0.04487 8 1PX 0.37407 -0.10241 -0.26658 -0.31755 -0.32584 9 1PY 0.10158 -0.00709 -0.03842 -0.09219 -0.10470 10 1PZ 0.33814 -0.11077 -0.21819 -0.25832 -0.29236 11 5 H 1S -0.03549 0.02131 -0.02071 0.00194 0.00587 12 6 C 1S 0.00494 0.00334 -0.00697 0.01290 0.04754 13 1PX 0.08944 0.36231 -0.30921 0.22810 0.33581 14 1PY 0.00790 0.14230 -0.14088 0.06328 0.10516 15 1PZ 0.04774 0.34583 -0.27008 0.17769 0.30204 16 7 C 1S -0.02386 -0.06466 -0.04701 -0.01984 0.03532 17 1PX -0.14330 0.38174 0.41856 -0.00901 -0.32331 18 1PY -0.05461 0.25701 0.23560 0.00590 -0.17891 19 1PZ -0.14855 0.23756 0.30132 -0.01313 -0.20654 20 8 H 1S 0.00016 0.03175 0.00768 -0.00363 0.01671 21 9 H 1S 0.00607 -0.03801 -0.02021 -0.01077 -0.00324 22 10 H 1S -0.06665 -0.05838 0.02321 -0.05050 -0.01208 23 11 C 1S 0.02833 0.06939 0.01524 0.04851 -0.04088 24 1PX 0.47378 0.17419 0.00007 0.52306 -0.31630 25 1PY 0.18001 0.11635 0.01660 0.19473 -0.11994 26 1PZ 0.21088 0.05201 0.00642 0.21824 -0.13785 27 12 H 1S -0.01303 0.06538 0.03365 -0.01982 -0.00495 28 13 H 1S 0.00148 0.03258 0.04213 -0.02737 -0.00703 29 14 C 1S 0.06067 -0.00667 0.02541 -0.02514 0.02774 30 1PX 0.39935 0.39226 0.21550 -0.51580 0.30899 31 1PY 0.02871 0.09804 0.03194 -0.11032 0.06000 32 1PZ 0.12515 0.17826 0.08733 -0.20407 0.12617 33 15 H 1S 0.02425 -0.00811 0.02429 0.02886 0.00195 34 16 H 1S 0.05757 -0.03058 0.02080 0.02183 0.00142 21 22 23 24 25 V V V V V Eigenvalues -- 0.17364 0.19483 0.20963 0.21627 0.21724 1 1 C 1S 0.00771 -0.09022 -0.02970 -0.05961 0.10468 2 1PX 0.01474 -0.17615 0.00816 0.03178 -0.02772 3 1PY 0.18702 -0.08191 -0.04977 -0.05815 0.41636 4 1PZ 0.01282 0.28831 -0.01493 -0.05480 0.00561 5 2 H 1S -0.08917 -0.25090 0.04244 0.11999 -0.19868 6 3 H 1S 0.23462 0.06917 -0.02828 -0.02564 0.31893 7 4 C 1S 0.22849 -0.00190 0.03081 0.07618 -0.19552 8 1PX -0.17008 -0.23643 -0.00377 0.03741 0.04872 9 1PY 0.55752 -0.10400 -0.02347 -0.00975 0.17509 10 1PZ -0.01084 0.29711 0.01153 -0.02898 -0.10983 11 5 H 1S 0.07624 0.36569 -0.01586 -0.10528 0.07653 12 6 C 1S -0.22349 0.01565 0.03978 -0.02187 -0.29011 13 1PX -0.19096 -0.25937 -0.02511 -0.05488 0.15680 14 1PY 0.55307 -0.06271 0.01991 -0.00775 -0.09406 15 1PZ 0.02696 0.30188 0.01999 0.04858 -0.12602 16 7 C 1S -0.00802 -0.09685 -0.03336 0.05409 0.14908 17 1PX -0.12875 -0.19421 -0.03382 -0.04675 0.26205 18 1PY 0.15121 -0.04332 0.04624 0.02330 -0.39474 19 1PZ -0.00234 0.30988 -0.00039 0.06784 -0.02303 20 8 H 1S -0.24112 0.07711 -0.02983 -0.06831 0.32886 21 9 H 1S -0.07417 0.36117 -0.01582 0.07868 0.12684 22 10 H 1S 0.08608 -0.26454 0.03282 -0.09192 -0.22200 23 11 C 1S -0.00320 0.00804 -0.02459 -0.07000 0.01000 24 1PX -0.00109 0.00232 0.16933 -0.21201 -0.01758 25 1PY 0.00451 0.00621 0.02509 0.55163 0.07589 26 1PZ 0.00035 -0.00176 -0.41207 -0.00014 -0.05581 27 12 H 1S 0.00102 -0.01094 -0.37536 -0.23850 -0.09934 28 13 H 1S -0.00492 -0.00069 0.42399 -0.25935 0.01097 29 14 C 1S 0.00508 0.01024 -0.02250 0.09296 0.02628 30 1PX -0.00258 0.00421 0.14326 -0.10620 0.00373 31 1PY 0.00287 -0.00737 0.06041 0.56404 0.04773 32 1PZ 0.00213 0.00112 -0.38602 0.00950 -0.04860 33 15 H 1S 0.00025 -0.00325 0.39827 0.23156 0.05982 34 16 H 1S -0.00042 -0.01306 -0.35993 0.22190 -0.04561 26 27 28 29 30 V V V V V Eigenvalues -- 0.21995 0.22061 0.22911 0.23558 0.23780 1 1 C 1S -0.21211 0.11081 0.38767 -0.23107 -0.07512 2 1PX -0.20376 -0.08193 -0.04188 -0.05910 0.02089 3 1PY -0.22142 0.14270 -0.06027 0.37383 0.02533 4 1PZ 0.33744 0.11780 0.12471 -0.00586 -0.04990 5 2 H 1S -0.17484 -0.27838 -0.33481 0.05907 0.08125 6 3 H 1S 0.03879 0.07601 -0.29634 0.47672 0.04966 7 4 C 1S 0.36496 -0.33200 -0.05323 -0.11634 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-0.04780 -0.09715 0.03984 -0.23314 28 13 H 1S -0.01243 -0.02455 -0.05222 0.05664 -0.38063 29 14 C 1S 0.00212 0.06897 0.05945 0.01787 -0.48630 30 1PX 0.00989 -0.04468 0.02683 -0.00332 0.12044 31 1PY 0.02691 0.15393 -0.08361 -0.01720 -0.15570 32 1PZ -0.00633 0.01446 -0.00998 0.01353 -0.09636 33 15 H 1S 0.02036 0.02898 -0.05238 -0.03826 0.33967 34 16 H 1S 0.00386 0.03883 -0.08782 -0.01317 0.17393 31 32 33 34 V V V V Eigenvalues -- 0.23826 0.24654 0.24701 0.24891 1 1 C 1S 0.14366 0.01344 0.02384 -0.35323 2 1PX 0.19808 -0.01325 -0.02122 0.08789 3 1PY -0.11999 0.00470 -0.00287 -0.08835 4 1PZ -0.25266 0.01129 0.02332 -0.16734 5 2 H 1S 0.18131 -0.02933 -0.04233 0.42724 6 3 H 1S -0.25946 -0.00380 -0.02081 0.11946 7 4 C 1S -0.29009 -0.00854 0.00367 -0.02612 8 1PX -0.12608 -0.00157 0.00179 -0.19652 9 1PY 0.24619 -0.00456 0.00294 -0.02379 10 1PZ 0.10440 0.01164 0.01141 0.26045 11 5 H 1S 0.36530 0.01246 0.00030 0.25052 12 6 C 1S -0.31842 0.01617 0.00115 0.02895 13 1PX 0.01741 0.03810 0.03942 0.15633 14 1PY -0.21966 0.01699 0.02292 0.09599 15 1PZ 0.10831 -0.04334 -0.04521 -0.24611 16 7 C 1S 0.08655 0.08639 0.09440 0.29969 17 1PX 0.10912 -0.02112 -0.01516 0.00059 18 1PY 0.13556 -0.02673 -0.03280 -0.10961 19 1PZ -0.23097 0.04822 0.04569 0.14377 20 8 H 1S -0.15154 -0.04423 -0.03965 -0.09142 21 9 H 1S 0.37022 -0.05657 -0.04769 -0.23951 22 10 H 1S 0.17136 -0.10980 -0.11991 -0.36395 23 11 C 1S -0.07826 -0.29289 -0.18685 -0.03314 24 1PX 0.00947 -0.06992 0.17775 -0.00223 25 1PY -0.00783 -0.17530 -0.19677 0.02032 26 1PZ -0.00203 0.37360 -0.23423 -0.03101 27 12 H 1S 0.05138 0.54013 0.03356 -0.00281 28 13 H 1S 0.05962 -0.02238 0.40202 0.04788 29 14 C 1S 0.00811 -0.13785 -0.38767 0.12093 30 1PX -0.01696 0.09591 -0.13925 0.00166 31 1PY 0.03860 0.22725 0.18061 -0.05119 32 1PZ 0.00101 -0.35152 0.29880 0.02756 33 15 H 1S 0.00682 0.44408 0.12212 -0.13772 34 16 H 1S 0.01183 -0.11113 0.57625 -0.08322 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12277 2 1PX -0.02521 1.02576 3 1PY -0.04085 -0.03692 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0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.12341 17 1PX 0.00000 0.99756 18 1PY 0.00000 0.00000 1.09498 19 1PZ 0.00000 0.00000 0.00000 1.06496 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86111 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.86260 22 10 H 1S 0.00000 0.84643 23 11 C 1S 0.00000 0.00000 1.11748 24 1PX 0.00000 0.00000 0.00000 1.02226 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02593 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11631 27 12 H 1S 0.00000 0.85479 28 13 H 1S 0.00000 0.00000 0.86143 29 14 C 1S 0.00000 0.00000 0.00000 1.11781 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02797 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 1PY 1.02950 32 1PZ 0.00000 1.11984 33 15 H 1S 0.00000 0.00000 0.86156 34 16 H 1S 0.00000 0.00000 0.00000 0.85381 Gross orbital populations: 1 1 1 C 1S 1.12277 2 1PX 1.02576 3 1PY 1.08072 4 1PZ 1.07011 5 2 H 1S 0.84586 6 3 H 1S 0.85971 7 4 C 1S 1.10262 8 1PX 1.01189 9 1PY 0.97480 10 1PZ 1.03733 11 5 H 1S 0.86390 12 6 C 1S 1.10325 13 1PX 0.99304 14 1PY 1.00299 15 1PZ 1.04555 16 7 C 1S 1.12341 17 1PX 0.99756 18 1PY 1.09498 19 1PZ 1.06496 20 8 H 1S 0.86111 21 9 H 1S 0.86260 22 10 H 1S 0.84643 23 11 C 1S 1.11748 24 1PX 1.02226 25 1PY 1.02593 26 1PZ 1.11631 27 12 H 1S 0.85479 28 13 H 1S 0.86143 29 14 C 1S 1.11781 30 1PX 1.02797 31 1PY 1.02950 32 1PZ 1.11984 33 15 H 1S 0.86156 34 16 H 1S 0.85381 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.299362 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.845856 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.859706 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.126634 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.863897 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.144830 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.280906 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.861108 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862596 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846434 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.281973 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854786 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.861427 0.000000 0.000000 0.000000 14 C 0.000000 4.295119 0.000000 0.000000 15 H 0.000000 0.000000 0.861557 0.000000 16 H 0.000000 0.000000 0.000000 0.853809 Mulliken charges: 1 1 C -0.299362 2 H 0.154144 3 H 0.140294 4 C -0.126634 5 H 0.136103 6 C -0.144830 7 C -0.280906 8 H 0.138892 9 H 0.137404 10 H 0.153566 11 C -0.281973 12 H 0.145214 13 H 0.138573 14 C -0.295119 15 H 0.138443 16 H 0.146191 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004924 4 C 0.009468 6 C -0.007426 7 C 0.011553 11 C 0.001814 14 C -0.010486 APT charges: 1 1 C -0.299362 2 H 0.154144 3 H 0.140294 4 C -0.126634 5 H 0.136103 6 C -0.144830 7 C -0.280906 8 H 0.138892 9 H 0.137404 10 H 0.153566 11 C -0.281973 12 H 0.145214 13 H 0.138573 14 C -0.295119 15 H 0.138443 16 H 0.146191 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.004924 4 C 0.009468 6 C -0.007426 7 C 0.011553 11 C 0.001814 14 C -0.010486 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2362 Y= 0.0183 Z= 0.1109 Tot= 0.2616 N-N= 1.431290704432D+02 E-N=-2.442239790849D+02 KE=-2.101379556152D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.056696 -1.070230 2 O -0.961103 -0.976667 3 O -0.934634 -0.942998 4 O -0.805448 -0.816065 5 O -0.752501 -0.778909 6 O -0.662675 -0.682340 7 O -0.620531 -0.610930 8 O -0.588336 -0.585597 9 O -0.539235 -0.503320 10 O -0.517471 -0.494565 11 O -0.508762 -0.501649 12 O -0.460243 -0.478219 13 O -0.452188 -0.444158 14 O -0.439005 -0.446777 15 O -0.429528 -0.460606 16 O -0.345659 -0.361034 17 O -0.332421 -0.352834 18 V 0.015258 -0.264326 19 V 0.042044 -0.250290 20 V 0.089557 -0.220495 21 V 0.173637 -0.177938 22 V 0.194832 -0.204573 23 V 0.209631 -0.237541 24 V 0.216272 -0.168067 25 V 0.217236 -0.193510 26 V 0.219953 -0.165213 27 V 0.220610 -0.234526 28 V 0.229111 -0.243702 29 V 0.235579 -0.197342 30 V 0.237799 -0.230956 31 V 0.238264 -0.202004 32 V 0.246535 -0.208469 33 V 0.247013 -0.217601 34 V 0.248912 -0.209768 Total kinetic energy from orbitals=-2.101379556152D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 35.939 -5.100 54.208 -13.056 -4.098 26.570 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 0.017720213 -0.001835129 0.006136414 2 1 0.000005772 -0.000001799 0.000013902 3 1 -0.000018270 0.000012887 0.000002548 4 6 0.000037634 -0.000017578 -0.000027339 5 1 -0.000017759 0.000010096 0.000014646 6 6 -0.000000438 -0.000028968 0.000019121 7 6 0.019766210 0.014444342 0.009210788 8 1 0.000022064 -0.000027894 0.000052900 9 1 0.000005889 0.000015794 -0.000018529 10 1 -0.000009192 0.000035671 -0.000038616 11 6 -0.019767668 -0.014452456 -0.009226417 12 1 0.000026721 -0.000014634 0.000007852 13 1 -0.000030792 0.000003296 0.000019384 14 6 -0.017713468 0.001943621 -0.006184348 15 1 0.000005096 -0.000040234 0.000014509 16 1 -0.000032014 -0.000047014 0.000003184 ------------------------------------------------------------------- Cartesian Forces: Max 0.019767668 RMS 0.006582460 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018392264 RMS 0.002670280 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00124 0.00151 0.00527 0.00559 0.00956 Eigenvalues --- 0.01018 0.01201 0.01393 0.01546 0.01739 Eigenvalues --- 0.01942 0.02089 0.02285 0.02446 0.02493 Eigenvalues --- 0.02882 0.03370 0.03830 0.04198 0.04331 Eigenvalues --- 0.04591 0.05319 0.05943 0.06500 0.07915 Eigenvalues --- 0.10757 0.10987 0.12025 0.22300 0.22783 Eigenvalues --- 0.24771 0.24992 0.26397 0.27025 0.27124 Eigenvalues --- 0.27348 0.27496 0.27705 0.39885 0.61880 Eigenvalues --- 0.63566 0.72009 Eigenvectors required to have negative eigenvalues: R12 R4 D25 D5 D50 1 0.46696 0.45870 -0.25035 0.21953 0.20812 D46 D28 D2 D30 D4 1 -0.19883 -0.17965 -0.16309 0.16200 0.15417 RFO step: Lambda0=2.024862713D-02 Lambda=-7.13689711D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.447 Iteration 1 RMS(Cart)= 0.03206722 RMS(Int)= 0.00160652 Iteration 2 RMS(Cart)= 0.00122098 RMS(Int)= 0.00097048 Iteration 3 RMS(Cart)= 0.00000163 RMS(Int)= 0.00097047 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00097047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04701 0.00075 0.00000 0.00131 0.00227 2.04928 R2 2.04268 -0.00002 0.00000 0.00029 0.00029 2.04298 R3 2.54908 0.00102 0.00000 0.01360 0.01380 2.56288 R4 4.40562 0.01456 0.00000 -0.16395 -0.16450 4.24111 R5 4.12702 0.00430 0.00000 0.08217 0.08259 4.20961 R6 2.06170 -0.00002 0.00000 -0.00106 -0.00106 2.06065 R7 2.73787 0.00134 0.00000 -0.01866 -0.01831 2.71956 R8 2.55522 0.00042 0.00000 0.01410 0.01426 2.56948 R9 2.06022 0.00002 0.00000 -0.00107 -0.00107 2.05916 R10 2.04570 -0.00004 0.00000 0.00164 0.00164 2.04734 R11 2.05109 -0.00024 0.00000 0.00022 0.00039 2.05148 R12 4.15740 0.01839 0.00000 -0.10602 -0.10634 4.05105 R13 4.36881 0.00476 0.00000 -0.01811 -0.01812 4.35069 R14 4.14936 0.00265 0.00000 0.03273 0.03257 4.18193 R15 2.04807 -0.00001 0.00000 0.00136 0.00136 2.04943 R16 2.04717 -0.00111 0.00000 0.00009 0.00012 2.04729 R17 2.54895 -0.00139 0.00000 0.01593 0.01557 2.56452 R18 2.04260 -0.00040 0.00000 0.00036 -0.00001 2.04258 R19 2.04408 0.00001 0.00000 0.00074 0.00074 2.04482 A1 1.97560 -0.00011 0.00000 0.00551 0.00720 1.98280 A2 2.15733 0.00015 0.00000 -0.01333 -0.01851 2.13883 A3 1.35118 -0.00279 0.00000 0.08776 0.08884 1.44003 A4 2.13562 0.00002 0.00000 -0.00564 -0.00537 2.13025 A5 1.83132 -0.00044 0.00000 -0.05778 -0.05846 1.77287 A6 1.68089 0.00254 0.00000 0.04100 0.04191 1.72280 A7 1.60347 0.00308 0.00000 -0.09615 -0.09491 1.50855 A8 2.11219 -0.00022 0.00000 -0.00321 -0.00310 2.10909 A9 2.13084 0.00058 0.00000 -0.01261 -0.01367 2.11717 A10 2.03097 -0.00027 0.00000 0.01096 0.01128 2.04225 A11 2.12660 -0.00005 0.00000 -0.01287 -0.01394 2.11266 A12 2.03271 0.00014 0.00000 0.01191 0.01204 2.04476 A13 2.11283 -0.00006 0.00000 -0.00449 -0.00420 2.10862 A14 2.12914 -0.00012 0.00000 -0.01201 -0.01236 2.11677 A15 2.14745 0.00062 0.00000 -0.00570 -0.00791 2.13954 A16 1.72912 0.00272 0.00000 0.03743 0.03781 1.76692 A17 1.97766 0.00010 0.00000 -0.00199 -0.00293 1.97474 A18 1.76776 0.00045 0.00000 -0.00074 -0.00089 1.76687 A19 1.49932 0.00604 0.00000 -0.03585 -0.03564 1.46367 A20 1.50367 0.00108 0.00000 0.06026 0.06095 1.56462 A21 1.49633 -0.00121 0.00000 0.02964 0.02984 1.52618 A22 1.91229 -0.00127 0.00000 0.00718 0.00679 1.91908 A23 1.97667 -0.00005 0.00000 0.06333 0.06351 2.04018 A24 1.71009 -0.00008 0.00000 0.00751 0.00771 1.71780 A25 1.98960 -0.00040 0.00000 -0.00495 -0.00760 1.98199 A26 2.13041 -0.00079 0.00000 -0.01503 -0.01712 2.11329 A27 2.13443 0.00154 0.00000 -0.00465 -0.00518 2.12925 A28 1.91663 -0.00030 0.00000 -0.00246 -0.00296 1.91367 A29 1.47021 -0.00165 0.00000 0.02498 0.02478 1.49500 A30 1.44436 0.00109 0.00000 0.07296 0.07402 1.51838 A31 2.14245 0.00097 0.00000 -0.00359 -0.00341 2.13903 A32 2.13777 -0.00083 0.00000 -0.01240 -0.01453 2.12324 A33 1.99099 0.00000 0.00000 0.00042 -0.00270 1.98829 A34 1.47968 0.00210 0.00000 -0.02380 -0.02386 1.45582 D1 -1.37463 0.00081 0.00000 0.02948 0.02930 -1.34533 D2 1.94648 0.00045 0.00000 0.11159 0.11135 2.05783 D3 0.38886 -0.00076 0.00000 -0.00022 0.00078 0.38964 D4 2.94166 0.00061 0.00000 -0.09526 -0.09461 2.84704 D5 -0.35047 0.00131 0.00000 -0.13386 -0.13284 -0.48330 D6 -0.00439 0.00023 0.00000 -0.00682 -0.00680 -0.01119 D7 2.98668 0.00093 0.00000 -0.04542 -0.04503 2.94165 D8 -1.96159 -0.00107 0.00000 0.03720 0.03749 -1.92411 D9 1.02947 -0.00038 0.00000 -0.00140 -0.00074 1.02873 D10 1.26510 0.00106 0.00000 -0.01889 -0.01721 1.24789 D11 -0.87806 0.00065 0.00000 -0.02387 -0.02235 -0.90041 D12 -2.88907 0.00052 0.00000 -0.00709 -0.00588 -2.89496 D13 -3.08104 0.00045 0.00000 0.01231 0.01211 -3.06892 D14 1.05898 0.00004 0.00000 0.00733 0.00697 1.06595 D15 -0.95203 -0.00009 0.00000 0.02412 0.02344 -0.92859 D16 -0.88314 0.00136 0.00000 0.00392 0.00306 -0.88007 D17 -3.02630 0.00095 0.00000 -0.00106 -0.00208 -3.02838 D18 1.24587 0.00083 0.00000 0.01572 0.01439 1.26026 D19 -0.92966 -0.00113 0.00000 0.02167 0.02345 -0.90621 D20 -0.00552 -0.00067 0.00000 -0.02670 -0.02616 -0.03168 D21 -2.98948 -0.00087 0.00000 0.01224 0.01256 -2.97691 D22 2.99214 -0.00001 0.00000 -0.06465 -0.06406 2.92809 D23 0.00819 -0.00021 0.00000 -0.02571 -0.02533 -0.01715 D24 -3.00973 -0.00046 0.00000 0.03230 0.03209 -2.97764 D25 0.40523 -0.00327 0.00000 0.12389 0.12352 0.52875 D26 -1.09904 0.00201 0.00000 0.05360 0.05312 -1.04593 D27 -0.03293 -0.00023 0.00000 -0.00701 -0.00665 -0.03958 D28 -2.90115 -0.00305 0.00000 0.08458 0.08478 -2.81637 D29 1.87776 0.00224 0.00000 0.01430 0.01438 1.89214 D30 -2.07838 0.00144 0.00000 -0.06855 -0.06853 -2.14691 D31 1.31520 -0.00112 0.00000 0.01727 0.01746 1.33266 D32 -1.20939 -0.00088 0.00000 -0.02058 -0.02061 -1.23000 D33 3.07645 -0.00049 0.00000 -0.00562 -0.00600 3.07045 D34 0.93276 -0.00151 0.00000 -0.01276 -0.01316 0.91960 D35 0.97882 0.00012 0.00000 -0.02033 -0.02026 0.95856 D36 -1.01853 0.00051 0.00000 -0.00536 -0.00565 -1.02418 D37 3.12097 -0.00051 0.00000 -0.01251 -0.01282 3.10815 D38 -2.11279 -0.00016 0.00000 -0.01213 -0.01318 -2.12597 D39 -0.02328 0.00037 0.00000 0.00164 0.00182 -0.02146 D40 1.65258 -0.00151 0.00000 0.03000 0.02967 1.68225 D41 -1.66465 -0.00046 0.00000 -0.08312 -0.08295 -1.74759 D42 -0.47651 0.00111 0.00000 -0.00523 -0.00496 -0.48147 D43 1.19936 -0.00076 0.00000 0.02314 0.02288 1.22224 D44 -2.11788 0.00029 0.00000 -0.08998 -0.08973 -2.20761 D45 1.68660 0.00051 0.00000 0.07585 0.07554 1.76214 D46 -2.92072 -0.00137 0.00000 0.10422 0.10339 -2.81733 D47 0.04523 -0.00031 0.00000 -0.00891 -0.00922 0.03601 D48 -1.72569 0.00209 0.00000 -0.03865 -0.03831 -1.76400 D49 -0.04982 0.00021 0.00000 -0.01029 -0.01047 -0.06029 D50 2.91613 0.00126 0.00000 -0.12341 -0.12308 2.79305 D51 0.38338 -0.00082 0.00000 0.00899 0.00719 0.39057 D52 -1.53453 0.00049 0.00000 -0.00379 -0.00491 -1.53944 D53 1.76921 -0.00039 0.00000 0.10180 0.10086 1.87007 Item Value Threshold Converged? Maximum Force 0.018392 0.000450 NO RMS Force 0.002670 0.000300 NO Maximum Displacement 0.168000 0.001800 NO RMS Displacement 0.032291 0.001200 NO Predicted change in Energy= 6.287176D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.925374 0.988508 -0.014268 2 1 0 -2.380782 1.238583 0.937603 3 1 0 -1.752619 -0.070458 -0.146611 4 6 0 -1.340594 1.918164 -0.809943 5 1 0 -0.662123 1.621758 -1.610505 6 6 0 -1.760545 3.294434 -0.785110 7 6 0 -2.784126 3.700990 0.012265 8 1 0 -3.202816 4.696539 -0.073498 9 1 0 -1.359857 3.950683 -1.557213 10 1 0 -3.013895 3.221552 0.958767 11 6 0 -4.397317 2.503605 -0.735697 12 1 0 -4.400889 3.090212 -1.647861 13 1 0 -5.010608 2.924282 0.052094 14 6 0 -4.037113 1.195233 -0.745504 15 1 0 -4.293726 0.515256 0.054558 16 1 0 -3.711100 0.702803 -1.652207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084431 0.000000 3 H 1.081096 1.812098 0.000000 4 C 1.356218 2.144233 2.136444 0.000000 5 H 2.131849 3.097331 2.489129 1.090448 0.000000 6 C 2.436937 2.752990 3.424945 1.439130 2.164637 7 C 2.845298 2.661275 3.913192 2.436859 3.385186 8 H 3.922354 3.695337 4.983240 3.424849 4.274551 9 H 3.387472 3.823856 4.279443 2.165621 2.431782 10 H 2.667989 2.081693 3.694593 2.761720 3.832928 11 C 2.987721 2.909746 3.737279 3.113167 3.936320 12 H 3.635101 3.767490 4.388271 3.382485 4.016979 13 H 3.642841 3.246797 4.429723 3.901843 4.834265 14 C 2.244300 2.361813 2.679470 2.792489 3.510086 15 H 2.416153 2.227628 2.615484 3.381790 4.145518 16 H 2.439936 2.960392 2.588513 2.793888 3.184726 6 7 8 9 10 6 C 0.000000 7 C 1.359710 0.000000 8 H 2.133644 1.083408 0.000000 9 H 1.089659 2.134045 2.480768 0.000000 10 H 2.148792 1.085598 1.810206 3.098005 0.000000 11 C 2.753256 2.143726 2.583466 3.463392 2.302284 12 H 2.785222 2.396453 2.548388 3.161724 2.955590 13 H 3.376511 2.358406 2.534714 4.119629 2.212981 14 C 3.096930 2.902242 3.661527 3.926712 2.838571 15 H 3.853035 3.525562 4.323148 4.796619 3.127235 16 H 3.357540 3.552305 4.324419 4.010746 3.694236 11 12 13 14 15 11 C 0.000000 12 H 1.084511 0.000000 13 H 1.083379 1.813598 0.000000 14 C 1.357085 2.130147 2.138567 0.000000 15 H 2.142141 3.088707 2.513431 1.080888 0.000000 16 H 2.133957 2.485065 3.086800 1.082073 1.813195 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 0.706106 -1.338081 0.498835 2 1 0 0.271651 -1.039906 1.446639 3 1 0 0.772027 -2.409543 0.370806 4 6 0 1.387239 -0.475042 -0.295235 5 1 0 2.037886 -0.841271 -1.089977 6 6 0 1.108160 0.936657 -0.277428 7 6 0 0.125311 1.447282 0.511295 8 1 0 -0.190166 2.479678 0.419617 9 1 0 1.578389 1.546344 -1.048481 10 1 0 -0.158246 0.996885 1.457477 11 6 0 -1.595239 0.416082 -0.244942 12 1 0 -1.533249 0.996766 -1.158794 13 1 0 -2.168410 0.899325 0.537146 14 6 0 -1.368852 -0.921983 -0.248355 15 1 0 -1.698336 -1.569713 0.551774 16 1 0 -1.087900 -1.448056 -1.151236 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3805764 3.7326087 2.3896378 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 143.5303139873 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 1\TS_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998741 0.001485 0.004454 0.049949 Ang= 5.75 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) = 0.109743509388 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 1.0052 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 0.014618040 -0.002809595 0.006482742 2 1 -0.001503420 -0.000494341 -0.000652322 3 1 0.000455484 -0.000036349 0.000469928 4 6 -0.000941816 0.002579291 -0.001958236 5 1 0.000050349 0.000234551 -0.000037085 6 6 -0.000043788 -0.003275638 -0.002183819 7 6 0.014955860 0.013708514 0.009042537 8 1 -0.000227965 -0.000090377 0.000079059 9 1 0.000186086 -0.000142198 -0.000076029 10 1 -0.000621856 -0.000703125 -0.000255145 11 6 -0.017713375 -0.009541413 -0.008222727 12 1 0.001810336 0.001034398 0.000507974 13 1 0.000994715 0.000252720 0.000971506 14 6 -0.014418813 -0.000965192 -0.005293182 15 1 0.000465424 0.000223640 0.000706353 16 1 0.001934740 0.000025113 0.000418445 ------------------------------------------------------------------- Cartesian Forces: Max 0.017713375 RMS 0.005606723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013042060 RMS 0.002002566 Search for a saddle point. Step number 2 out of a maximum of 100 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 --- -0.00924 0.00153 0.00541 0.00579 0.00958 Eigenvalues --- 0.01045 0.01224 0.01397 0.01562 0.01744 Eigenvalues --- 0.01942 0.02085 0.02293 0.02455 0.02489 Eigenvalues --- 0.02879 0.03366 0.03836 0.04240 0.04325 Eigenvalues --- 0.04616 0.05317 0.05973 0.06483 0.07911 Eigenvalues --- 0.10747 0.10974 0.12015 0.22283 0.22769 Eigenvalues --- 0.24743 0.24986 0.26395 0.27023 0.27122 Eigenvalues --- 0.27344 0.27494 0.27702 0.39802 0.61862 Eigenvalues --- 0.63554 0.71853 Eigenvectors required to have negative eigenvalues: R12 R4 D25 D5 D50 1 0.48520 0.47626 -0.23870 0.20602 0.20262 D46 D28 D4 A19 D30 1 -0.19973 -0.18474 0.15395 0.15001 0.14954 RFO step: Lambda0=1.368670940D-02 Lambda=-2.26076210D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.516 Iteration 1 RMS(Cart)= 0.02450480 RMS(Int)= 0.00109991 Iteration 2 RMS(Cart)= 0.00081221 RMS(Int)= 0.00065520 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00065520 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04928 0.00037 0.00000 0.00103 0.00167 2.05094 R2 2.04298 0.00005 0.00000 0.00117 0.00117 2.04414 R3 2.56288 0.00259 0.00000 0.01941 0.01939 2.58228 R4 4.24111 0.01062 0.00000 -0.17961 -0.17961 4.06150 R5 4.20961 0.00291 0.00000 0.07599 0.07594 4.28555 R6 2.06065 -0.00001 0.00000 -0.00079 -0.00079 2.05986 R7 2.71956 -0.00049 0.00000 -0.02800 -0.02785 2.69171 R8 2.56948 0.00207 0.00000 0.02031 0.02047 2.58995 R9 2.05916 0.00004 0.00000 -0.00065 -0.00065 2.05851 R10 2.04734 0.00000 0.00000 0.00149 0.00149 2.04883 R11 2.05148 -0.00005 0.00000 0.00055 0.00106 2.05254 R12 4.05105 0.01304 0.00000 -0.12674 -0.12689 3.92417 R13 4.35069 0.00380 0.00000 -0.00176 -0.00217 4.34852 R14 4.18193 0.00166 0.00000 0.05806 0.05816 4.24009 R15 2.04943 0.00013 0.00000 0.00100 0.00100 2.05042 R16 2.04729 -0.00037 0.00000 0.00097 0.00097 2.04826 R17 2.56452 0.00186 0.00000 0.02334 0.02319 2.58771 R18 2.04258 0.00015 0.00000 0.00044 0.00016 2.04274 R19 2.04482 0.00022 0.00000 0.00069 0.00069 2.04551 A1 1.98280 -0.00021 0.00000 0.00101 0.00103 1.98383 A2 2.13883 0.00030 0.00000 -0.01052 -0.01382 2.12501 A3 1.44003 -0.00219 0.00000 0.07958 0.08017 1.52020 A4 2.13025 0.00018 0.00000 -0.01075 -0.01096 2.11929 A5 1.77287 0.00015 0.00000 -0.02527 -0.02546 1.74740 A6 1.72280 0.00090 0.00000 0.02336 0.02364 1.74645 A7 1.50855 0.00245 0.00000 -0.08018 -0.07925 1.42931 A8 2.10909 -0.00009 0.00000 -0.00547 -0.00537 2.10372 A9 2.11717 0.00071 0.00000 -0.01141 -0.01189 2.10528 A10 2.04225 -0.00046 0.00000 0.01330 0.01347 2.05571 A11 2.11266 0.00054 0.00000 -0.01019 -0.01044 2.10222 A12 2.04476 -0.00033 0.00000 0.01334 0.01336 2.05812 A13 2.10862 -0.00007 0.00000 -0.00640 -0.00631 2.10231 A14 2.11677 0.00027 0.00000 -0.01278 -0.01318 2.10359 A15 2.13954 0.00058 0.00000 -0.00883 -0.01040 2.12913 A16 1.76692 0.00088 0.00000 0.01311 0.01315 1.78007 A17 1.97474 0.00005 0.00000 -0.00307 -0.00418 1.97055 A18 1.76687 0.00030 0.00000 0.00314 0.00316 1.77003 A19 1.46367 0.00411 0.00000 -0.05007 -0.04997 1.41371 A20 1.56462 -0.00012 0.00000 0.03959 0.04014 1.60475 A21 1.52618 -0.00113 0.00000 0.03667 0.03677 1.56294 A22 1.91908 -0.00100 0.00000 0.00727 0.00716 1.92624 A23 2.04018 -0.00086 0.00000 0.04121 0.04096 2.08114 A24 1.71780 -0.00017 0.00000 0.00836 0.00876 1.72656 A25 1.98199 -0.00023 0.00000 -0.00432 -0.00621 1.97578 A26 2.11329 -0.00012 0.00000 -0.01260 -0.01384 2.09945 A27 2.12925 0.00116 0.00000 -0.01281 -0.01354 2.11571 A28 1.91367 -0.00032 0.00000 -0.00009 -0.00025 1.91343 A29 1.49500 -0.00116 0.00000 0.04109 0.04113 1.53612 A30 1.51838 0.00013 0.00000 0.05581 0.05663 1.57501 A31 2.13903 0.00070 0.00000 -0.01122 -0.01175 2.12728 A32 2.12324 -0.00030 0.00000 -0.01210 -0.01378 2.10946 A33 1.98829 -0.00004 0.00000 -0.00245 -0.00546 1.98283 A34 1.45582 0.00142 0.00000 -0.03854 -0.03864 1.41718 D1 -1.34533 0.00020 0.00000 -0.00511 -0.00519 -1.35052 D2 2.05783 -0.00087 0.00000 0.07923 0.07928 2.13711 D3 0.38964 -0.00055 0.00000 0.00073 0.00134 0.39098 D4 2.84704 0.00121 0.00000 -0.08762 -0.08733 2.75972 D5 -0.48330 0.00219 0.00000 -0.10899 -0.10844 -0.59175 D6 -0.01119 0.00010 0.00000 0.00203 0.00192 -0.00926 D7 2.94165 0.00108 0.00000 -0.01934 -0.01919 2.92246 D8 -1.92411 -0.00080 0.00000 0.02074 0.02089 -1.90321 D9 1.02873 0.00018 0.00000 -0.00063 -0.00022 1.02851 D10 1.24789 0.00086 0.00000 -0.01106 -0.01029 1.23760 D11 -0.90041 0.00059 0.00000 -0.01450 -0.01367 -0.91408 D12 -2.89496 0.00054 0.00000 -0.00229 -0.00206 -2.89702 D13 -3.06892 0.00027 0.00000 0.00471 0.00480 -3.06412 D14 1.06595 0.00000 0.00000 0.00127 0.00142 1.06738 D15 -0.92859 -0.00005 0.00000 0.01348 0.01303 -0.91556 D16 -0.88007 0.00083 0.00000 -0.00684 -0.00724 -0.88732 D17 -3.02838 0.00056 0.00000 -0.01028 -0.01062 -3.03900 D18 1.26026 0.00051 0.00000 0.00192 0.00099 1.26125 D19 -0.90621 -0.00083 0.00000 0.03302 0.03398 -0.87223 D20 -0.03168 -0.00023 0.00000 -0.00500 -0.00482 -0.03650 D21 -2.97691 -0.00106 0.00000 0.01402 0.01416 -2.96275 D22 2.92809 0.00075 0.00000 -0.02741 -0.02723 2.90085 D23 -0.01715 -0.00008 0.00000 -0.00840 -0.00825 -0.02540 D24 -2.97764 -0.00052 0.00000 0.01813 0.01816 -2.95949 D25 0.52875 -0.00358 0.00000 0.10218 0.10195 0.63070 D26 -1.04593 0.00061 0.00000 0.02591 0.02564 -1.02028 D27 -0.03958 0.00031 0.00000 0.00060 0.00087 -0.03871 D28 -2.81637 -0.00275 0.00000 0.08465 0.08467 -2.73170 D29 1.89214 0.00145 0.00000 0.00838 0.00836 1.90049 D30 -2.14691 0.00209 0.00000 -0.04740 -0.04730 -2.19421 D31 1.33266 -0.00078 0.00000 0.03221 0.03231 1.36497 D32 -1.23000 -0.00066 0.00000 -0.01232 -0.01193 -1.24193 D33 3.07045 -0.00046 0.00000 -0.00500 -0.00495 3.06550 D34 0.91960 -0.00107 0.00000 -0.00735 -0.00726 0.91233 D35 0.95856 0.00009 0.00000 -0.01999 -0.01998 0.93858 D36 -1.02418 0.00029 0.00000 -0.01267 -0.01299 -1.03717 D37 3.10815 -0.00032 0.00000 -0.01502 -0.01531 3.09285 D38 -2.12597 -0.00007 0.00000 -0.02013 -0.02069 -2.14666 D39 -0.02146 0.00025 0.00000 0.00533 0.00533 -0.01613 D40 1.68225 -0.00113 0.00000 0.05233 0.05192 1.73417 D41 -1.74759 0.00043 0.00000 -0.05944 -0.05949 -1.80709 D42 -0.48147 0.00073 0.00000 -0.00009 0.00044 -0.48104 D43 1.22224 -0.00065 0.00000 0.04692 0.04703 1.26927 D44 -2.20761 0.00092 0.00000 -0.06485 -0.06438 -2.27199 D45 1.76214 -0.00066 0.00000 0.05438 0.05427 1.81641 D46 -2.81733 -0.00204 0.00000 0.10138 0.10086 -2.71647 D47 0.03601 -0.00047 0.00000 -0.01039 -0.01055 0.02545 D48 -1.76400 0.00183 0.00000 -0.04027 -0.03983 -1.80383 D49 -0.06029 0.00045 0.00000 0.00673 0.00676 -0.05353 D50 2.79305 0.00202 0.00000 -0.10504 -0.10465 2.68840 D51 0.39057 -0.00059 0.00000 0.00365 0.00253 0.39310 D52 -1.53944 0.00044 0.00000 -0.02131 -0.02192 -1.56136 D53 1.87007 -0.00096 0.00000 0.08392 0.08327 1.95334 Item Value Threshold Converged? Maximum Force 0.013042 0.000450 NO RMS Force 0.002003 0.000300 NO Maximum Displacement 0.118868 0.001800 NO RMS Displacement 0.024543 0.001200 NO Predicted change in Energy= 5.433347D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.968927 0.998910 -0.023305 2 1 0 -2.350679 1.248943 0.961405 3 1 0 -1.815521 -0.061333 -0.173169 4 6 0 -1.347814 1.927008 -0.810784 5 1 0 -0.672601 1.614572 -1.607423 6 6 0 -1.754910 3.291696 -0.782567 7 6 0 -2.805176 3.687048 0.004214 8 1 0 -3.224737 4.681702 -0.096343 9 1 0 -1.352698 3.959808 -1.543135 10 1 0 -2.991629 3.246189 0.979209 11 6 0 -4.355143 2.511760 -0.722754 12 1 0 -4.398720 3.076561 -1.648177 13 1 0 -5.005254 2.906497 0.049489 14 6 0 -3.987536 1.192728 -0.735298 15 1 0 -4.288747 0.508599 0.045563 16 1 0 -3.713390 0.701459 -1.660054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085313 0.000000 3 H 1.081715 1.813967 0.000000 4 C 1.366481 2.146198 2.139813 0.000000 5 H 2.137506 3.090066 2.484352 1.090029 0.000000 6 C 2.424696 2.751221 3.408495 1.424393 2.159751 7 C 2.815343 2.658409 3.880881 2.426081 3.382367 8 H 3.891703 3.696842 4.948552 3.409047 4.266620 9 H 3.384751 3.823281 4.273241 2.160703 2.442703 10 H 2.664811 2.097648 3.694713 2.765220 3.838063 11 C 2.910666 2.906712 3.656848 3.064916 3.892134 12 H 3.586188 3.787423 4.323765 3.366114 4.002879 13 H 3.586568 3.259730 4.362567 3.882825 4.815216 14 C 2.149252 2.358232 2.570273 2.740985 3.453599 15 H 2.372069 2.267814 2.547452 3.375544 4.126990 16 H 2.410514 3.004790 2.528752 2.796279 3.175364 6 7 8 9 10 6 C 0.000000 7 C 1.370543 0.000000 8 H 2.136214 1.084195 0.000000 9 H 1.089318 2.139716 2.473634 0.000000 10 H 2.152997 1.086156 1.808825 3.091531 0.000000 11 C 2.715343 2.076579 2.525640 3.432863 2.301137 12 H 2.790214 2.375389 2.522479 3.173234 2.985269 13 H 3.377192 2.334877 2.518504 4.121539 2.243759 14 C 3.064722 2.857706 3.628094 3.905344 2.854482 15 H 3.853797 3.507881 4.308949 4.801582 3.169954 16 H 3.363770 3.536719 4.304220 4.025342 3.736616 11 12 13 14 15 11 C 0.000000 12 H 1.085037 0.000000 13 H 1.083891 1.810766 0.000000 14 C 1.369357 2.133366 2.142112 0.000000 15 H 2.146480 3.078194 2.502661 1.080973 0.000000 16 H 2.137188 2.472029 3.074678 1.082440 1.810348 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 0.576262 -1.359820 0.497427 2 1 0 0.223979 -1.045347 1.474620 3 1 0 0.560163 -2.431918 0.354408 4 6 0 1.350425 -0.548412 -0.283316 5 1 0 1.979368 -0.970225 -1.067322 6 6 0 1.166845 0.864012 -0.267381 7 6 0 0.181183 1.427663 0.500182 8 1 0 -0.071950 2.475977 0.388642 9 1 0 1.682883 1.454027 -1.023820 10 1 0 -0.088890 1.028837 1.473698 11 6 0 -1.525374 0.510942 -0.247792 12 1 0 -1.463256 1.069272 -1.176078 13 1 0 -2.115970 1.009810 0.511910 14 6 0 -1.373701 -0.849990 -0.248897 15 1 0 -1.792942 -1.471854 0.529579 16 1 0 -1.167220 -1.384951 -1.166970 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4312142 3.8562319 2.4493108 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 144.1318314596 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 1\TS_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999550 0.001227 0.004984 0.029538 Ang= 3.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.113621549326 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 -0.001016606 -0.006713628 0.005453447 2 1 -0.001159585 -0.000473013 -0.000121099 3 1 0.001176674 -0.000310170 0.000937014 4 6 0.000700575 0.012228328 -0.006171827 5 1 0.000599670 0.000385283 0.000348194 6 6 0.006184196 -0.010088234 -0.006423034 7 6 -0.001670738 0.007165306 0.006989869 8 1 -0.000051484 0.000219289 0.000346810 9 1 0.000512753 -0.000056463 0.000174954 10 1 0.000059085 -0.000558358 0.000402552 11 6 -0.008050167 0.006824267 -0.002696292 12 1 0.001288443 0.000921844 -0.000090052 13 1 0.000081551 -0.000012596 0.001026095 14 6 0.000191354 -0.009317791 -0.000974292 15 1 -0.000517817 -0.000077442 0.001050176 16 1 0.001672094 -0.000136623 -0.000252516 ------------------------------------------------------------------- Cartesian Forces: Max 0.012228328 RMS 0.004000068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010487589 RMS 0.001816300 Search for a saddle point. Step number 3 out of a maximum of 100 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 --- -0.04245 0.00159 0.00561 0.00618 0.00957 Eigenvalues --- 0.01066 0.01322 0.01430 0.01582 0.01745 Eigenvalues --- 0.01963 0.02071 0.02296 0.02478 0.02490 Eigenvalues --- 0.02872 0.03355 0.03830 0.04290 0.04315 Eigenvalues --- 0.04693 0.05327 0.06058 0.06440 0.07906 Eigenvalues --- 0.10729 0.10956 0.11998 0.22244 0.22724 Eigenvalues --- 0.24649 0.24964 0.26388 0.27018 0.27118 Eigenvalues --- 0.27331 0.27486 0.27694 0.39433 0.61830 Eigenvalues --- 0.63526 0.71119 Eigenvectors required to have negative eigenvalues: R4 R12 D25 D28 D46 1 -0.51404 -0.51082 0.20850 0.18403 0.18336 D5 D50 A19 D4 A7 1 -0.17613 -0.17583 -0.16314 -0.14725 -0.13283 RFO step: Lambda0=5.316236275D-05 Lambda=-1.26220077D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01707668 RMS(Int)= 0.00034864 Iteration 2 RMS(Cart)= 0.00027940 RMS(Int)= 0.00014010 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00014010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05094 0.00031 0.00000 -0.00132 -0.00157 2.04937 R2 2.04414 0.00034 0.00000 0.00036 0.00036 2.04451 R3 2.58228 0.00951 0.00000 0.02003 0.02000 2.60228 R4 4.06150 0.00142 0.00000 -0.04231 -0.04253 4.01897 R5 4.28555 0.00043 0.00000 0.04219 0.04228 4.32783 R6 2.05986 0.00001 0.00000 0.00024 0.00024 2.06010 R7 2.69171 -0.00580 0.00000 -0.02795 -0.02785 2.66386 R8 2.58995 0.00877 0.00000 0.01874 0.01887 2.60882 R9 2.05851 0.00003 0.00000 0.00086 0.00086 2.05937 R10 2.04883 0.00019 0.00000 -0.00205 -0.00205 2.04678 R11 2.05254 0.00035 0.00000 0.00020 0.00022 2.05276 R12 3.92417 0.00244 0.00000 0.01791 0.01810 3.94227 R13 4.34852 0.00112 0.00000 0.05669 0.05650 4.40502 R14 4.24009 0.00078 0.00000 0.09047 0.09060 4.33069 R15 2.05042 0.00050 0.00000 -0.00118 -0.00118 2.04924 R16 2.04826 0.00063 0.00000 0.00020 0.00012 2.04838 R17 2.58771 0.01049 0.00000 0.02189 0.02179 2.60950 R18 2.04274 0.00098 0.00000 0.00247 0.00259 2.04533 R19 2.04551 0.00070 0.00000 0.00061 0.00061 2.04612 A1 1.98383 -0.00027 0.00000 -0.00633 -0.00671 1.97712 A2 2.12501 0.00008 0.00000 0.00384 0.00380 2.12881 A3 1.52020 -0.00049 0.00000 0.00433 0.00432 1.52453 A4 2.11929 0.00023 0.00000 -0.00856 -0.00863 2.11067 A5 1.74740 0.00069 0.00000 0.03725 0.03732 1.78472 A6 1.74645 -0.00035 0.00000 -0.00848 -0.00857 1.73788 A7 1.42931 0.00068 0.00000 -0.00321 -0.00338 1.42593 A8 2.10372 -0.00005 0.00000 -0.00773 -0.00781 2.09592 A9 2.10528 0.00075 0.00000 0.00367 0.00350 2.10878 A10 2.05571 -0.00051 0.00000 0.00859 0.00854 2.06425 A11 2.10222 0.00103 0.00000 0.00709 0.00702 2.10924 A12 2.05812 -0.00067 0.00000 0.00675 0.00656 2.06468 A13 2.10231 -0.00013 0.00000 -0.00756 -0.00778 2.09453 A14 2.10359 0.00048 0.00000 0.00090 0.00092 2.10452 A15 2.12913 0.00006 0.00000 -0.00498 -0.00480 2.12433 A16 1.78007 -0.00058 0.00000 -0.02968 -0.02961 1.75046 A17 1.97055 -0.00012 0.00000 0.00399 0.00376 1.97431 A18 1.77003 0.00020 0.00000 0.01108 0.01101 1.78104 A19 1.41371 0.00074 0.00000 -0.01587 -0.01589 1.39781 A20 1.60475 -0.00038 0.00000 -0.02032 -0.02024 1.58451 A21 1.56294 -0.00011 0.00000 0.01842 0.01845 1.58139 A22 1.92624 -0.00075 0.00000 -0.00345 -0.00354 1.92270 A23 2.08114 -0.00045 0.00000 -0.02514 -0.02514 2.05601 A24 1.72656 -0.00049 0.00000 -0.00148 -0.00160 1.72496 A25 1.97578 0.00008 0.00000 0.01014 0.01030 1.98608 A26 2.09945 0.00017 0.00000 0.00365 0.00351 2.10297 A27 2.11571 0.00032 0.00000 -0.01050 -0.01052 2.10519 A28 1.91343 -0.00041 0.00000 0.00407 0.00419 1.91761 A29 1.53612 0.00007 0.00000 0.03653 0.03673 1.57285 A30 1.57501 -0.00024 0.00000 -0.00725 -0.00737 1.56765 A31 2.12728 0.00011 0.00000 -0.01503 -0.01542 2.11186 A32 2.10946 0.00003 0.00000 -0.00151 -0.00160 2.10786 A33 1.98283 0.00009 0.00000 0.00458 0.00446 1.98729 A34 1.41718 -0.00011 0.00000 -0.03525 -0.03522 1.38195 D1 -1.35052 -0.00053 0.00000 -0.04356 -0.04369 -1.39421 D2 2.13711 -0.00071 0.00000 -0.00823 -0.00853 2.12857 D3 0.39098 0.00001 0.00000 -0.00115 -0.00135 0.38963 D4 2.75972 0.00033 0.00000 -0.02676 -0.02663 2.73308 D5 -0.59175 0.00137 0.00000 -0.00039 -0.00038 -0.59213 D6 -0.00926 0.00024 0.00000 0.01058 0.01052 0.00126 D7 2.92246 0.00127 0.00000 0.03695 0.03677 2.95923 D8 -1.90321 -0.00046 0.00000 -0.02613 -0.02610 -1.92931 D9 1.02851 0.00057 0.00000 0.00025 0.00015 1.02866 D10 1.23760 0.00041 0.00000 -0.00603 -0.00589 1.23171 D11 -0.91408 0.00034 0.00000 -0.00535 -0.00546 -0.91954 D12 -2.89702 0.00024 0.00000 -0.00981 -0.00982 -2.90683 D13 -3.06412 0.00007 0.00000 -0.01087 -0.01067 -3.07480 D14 1.06738 0.00000 0.00000 -0.01020 -0.01024 1.05714 D15 -0.91556 -0.00010 0.00000 -0.01466 -0.01459 -0.93015 D16 -0.88732 0.00043 0.00000 -0.01027 -0.01008 -0.89739 D17 -3.03900 0.00036 0.00000 -0.00959 -0.00964 -3.04864 D18 1.26125 0.00026 0.00000 -0.01405 -0.01400 1.24725 D19 -0.87223 0.00014 0.00000 0.01040 0.01033 -0.86190 D20 -0.03650 0.00027 0.00000 0.03152 0.03158 -0.00492 D21 -2.96275 -0.00087 0.00000 -0.00001 -0.00016 -2.96291 D22 2.90085 0.00132 0.00000 0.05529 0.05545 2.95630 D23 -0.02540 0.00018 0.00000 0.02376 0.02372 -0.00168 D24 -2.95949 -0.00069 0.00000 -0.01697 -0.01703 -2.97651 D25 0.63070 -0.00177 0.00000 -0.01772 -0.01766 0.61304 D26 -1.02028 -0.00064 0.00000 -0.02394 -0.02390 -1.04419 D27 -0.03871 0.00041 0.00000 0.01718 0.01706 -0.02165 D28 -2.73170 -0.00066 0.00000 0.01643 0.01642 -2.71528 D29 1.90049 0.00047 0.00000 0.01021 0.01018 1.91068 D30 -2.19421 0.00116 0.00000 0.02997 0.02979 -2.16442 D31 1.36497 0.00002 0.00000 0.02979 0.02967 1.39465 D32 -1.24193 -0.00029 0.00000 0.00694 0.00677 -1.23516 D33 3.06550 -0.00037 0.00000 -0.00371 -0.00379 3.06171 D34 0.91233 -0.00050 0.00000 0.00049 0.00042 0.91276 D35 0.93858 0.00009 0.00000 0.00064 0.00047 0.93905 D36 -1.03717 0.00001 0.00000 -0.01000 -0.01008 -1.04725 D37 3.09285 -0.00012 0.00000 -0.00581 -0.00587 3.08697 D38 -2.14666 -0.00020 0.00000 -0.01026 -0.01004 -2.15670 D39 -0.01613 0.00010 0.00000 0.00736 0.00729 -0.00884 D40 1.73417 -0.00004 0.00000 0.04944 0.04932 1.78349 D41 -1.80709 0.00067 0.00000 0.01448 0.01453 -1.79256 D42 -0.48104 0.00013 0.00000 0.01405 0.01401 -0.46703 D43 1.26927 -0.00001 0.00000 0.05613 0.05604 1.32530 D44 -2.27199 0.00070 0.00000 0.02118 0.02125 -2.25074 D45 1.81641 -0.00081 0.00000 -0.01906 -0.01912 1.79729 D46 -2.71647 -0.00096 0.00000 0.02302 0.02290 -2.69357 D47 0.02545 -0.00024 0.00000 -0.01194 -0.01188 0.01357 D48 -1.80383 0.00061 0.00000 -0.00835 -0.00832 -1.81215 D49 -0.05353 0.00046 0.00000 0.03374 0.03370 -0.01983 D50 2.68840 0.00118 0.00000 -0.00122 -0.00108 2.68732 D51 0.39310 -0.00009 0.00000 -0.00029 -0.00004 0.39306 D52 -1.56136 0.00033 0.00000 -0.02594 -0.02548 -1.58684 D53 1.95334 -0.00032 0.00000 0.00760 0.00798 1.96133 Item Value Threshold Converged? Maximum Force 0.010488 0.000450 NO RMS Force 0.001816 0.000300 NO Maximum Displacement 0.055343 0.001800 NO RMS Displacement 0.017079 0.001200 NO Predicted change in Energy=-6.347040D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.982440 0.995924 -0.022921 2 1 0 -2.364838 1.244084 0.961095 3 1 0 -1.791781 -0.061010 -0.153549 4 6 0 -1.362537 1.931012 -0.821447 5 1 0 -0.669167 1.611597 -1.599685 6 6 0 -1.769055 3.280643 -0.802237 7 6 0 -2.802271 3.697250 0.013095 8 1 0 -3.212636 4.694922 -0.083717 9 1 0 -1.372651 3.950482 -1.564986 10 1 0 -2.966027 3.262102 0.994840 11 6 0 -4.356173 2.514258 -0.720375 12 1 0 -4.381991 3.091066 -1.638292 13 1 0 -5.020299 2.888605 0.050185 14 6 0 -3.976435 1.186719 -0.737508 15 1 0 -4.318033 0.499293 0.025529 16 1 0 -3.687148 0.705198 -1.663156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084482 0.000000 3 H 1.081907 1.809447 0.000000 4 C 1.377067 2.157299 2.144409 0.000000 5 H 2.142410 3.093212 2.479755 1.090156 0.000000 6 C 2.423387 2.758962 3.404109 1.409656 2.152067 7 C 2.823222 2.666097 3.895302 2.426704 3.391333 8 H 3.898675 3.703873 4.964131 3.406804 4.274844 9 H 3.388099 3.832768 4.273159 2.152025 2.442637 10 H 2.671861 2.105935 3.706848 2.764395 3.838136 11 C 2.902824 2.899327 3.678233 3.051598 3.896408 12 H 3.571678 3.773203 4.341569 3.336175 3.996921 13 H 3.579968 3.253564 4.377792 3.880200 4.825470 14 C 2.126747 2.342176 2.582740 2.719096 3.444110 15 H 2.388301 2.290190 2.593830 3.391481 4.146415 16 H 2.383468 2.987574 2.541339 2.759513 3.151793 6 7 8 9 10 6 C 0.000000 7 C 1.380530 0.000000 8 H 2.144850 1.083108 0.000000 9 H 1.089774 2.144360 2.476670 0.000000 10 H 2.159298 1.086275 1.810269 3.092802 0.000000 11 C 2.699487 2.086159 2.543287 3.417238 2.331038 12 H 2.749975 2.364329 2.521200 3.130510 2.994594 13 H 3.383918 2.361128 2.558975 4.128159 2.291704 14 C 3.043228 2.871381 3.649428 3.886232 2.886030 15 H 3.862434 3.539014 4.340178 4.807881 3.224996 16 H 3.324632 3.541920 4.317139 3.987280 3.758020 11 12 13 14 15 11 C 0.000000 12 H 1.084410 0.000000 13 H 1.083956 1.816420 0.000000 14 C 1.380889 2.145327 2.146283 0.000000 15 H 2.148933 3.080532 2.490502 1.082344 0.000000 16 H 2.146888 2.485113 3.078976 1.082762 1.814406 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 0.535913 -1.370922 0.504798 2 1 0 0.184568 -1.049463 1.479130 3 1 0 0.535816 -2.446010 0.383512 4 6 0 1.330062 -0.569575 -0.284812 5 1 0 1.970238 -1.015261 -1.046375 6 6 0 1.172814 0.831278 -0.280999 7 6 0 0.215156 1.434014 0.509862 8 1 0 -0.006876 2.488342 0.399333 9 1 0 1.698691 1.412222 -1.038340 10 1 0 -0.044113 1.043991 1.489992 11 6 0 -1.511116 0.543446 -0.251013 12 1 0 -1.414078 1.107467 -1.172105 13 1 0 -2.112488 1.037841 0.503233 14 6 0 -1.376271 -0.830841 -0.253433 15 1 0 -1.851419 -1.438939 0.505460 16 1 0 -1.159685 -1.364591 -1.170261 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4020918 3.8830395 2.4605003 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 144.1046575277 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 1\TS_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 0.000915 0.001106 0.010114 Ang= 1.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112884173530 A.U. after 15 cycles NFock= 14 Conv=0.33D-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 -0.004521367 -0.002723475 0.001380680 2 1 -0.000247636 0.000203618 0.000288369 3 1 -0.000058508 -0.000117978 0.000088797 4 6 0.001565148 0.003676954 -0.002513497 5 1 0.000097258 0.000044246 0.000001437 6 6 0.002601835 -0.001423683 -0.001792278 7 6 -0.003372099 -0.000132767 0.001196758 8 1 -0.000114977 -0.000121747 0.000082584 9 1 0.000080025 0.000053208 0.000000344 10 1 0.000011030 -0.000269693 -0.000240811 11 6 -0.000297221 0.005015107 0.000616608 12 1 0.000096932 -0.000106325 -0.000098353 13 1 0.000311556 0.000102148 0.000227244 14 6 0.003207811 -0.004403532 0.000594717 15 1 0.000355412 0.000116426 0.000467989 16 1 0.000284801 0.000087494 -0.000300586 ------------------------------------------------------------------- Cartesian Forces: Max 0.005015107 RMS 0.001668726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004322575 RMS 0.000709425 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.05586 0.00160 0.00617 0.00791 0.00991 Eigenvalues --- 0.01058 0.01359 0.01501 0.01602 0.01770 Eigenvalues --- 0.01982 0.02244 0.02356 0.02486 0.02666 Eigenvalues --- 0.02863 0.03357 0.03824 0.04282 0.04291 Eigenvalues --- 0.04718 0.05325 0.06108 0.06420 0.07909 Eigenvalues --- 0.10724 0.10976 0.12006 0.22248 0.22712 Eigenvalues --- 0.24595 0.24952 0.26385 0.27018 0.27115 Eigenvalues --- 0.27320 0.27480 0.27692 0.39181 0.61840 Eigenvalues --- 0.63507 0.70406 Eigenvectors required to have negative eigenvalues: R4 R12 D25 D46 D28 1 -0.54933 -0.47035 0.18325 0.18181 0.18088 D5 A19 D4 D50 A7 1 -0.16854 -0.16820 -0.15859 -0.15432 -0.13769 RFO step: Lambda0=1.996957572D-04 Lambda=-1.70332662D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00737696 RMS(Int)= 0.00007936 Iteration 2 RMS(Cart)= 0.00005898 RMS(Int)= 0.00003743 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04937 0.00032 0.00000 0.00172 0.00171 2.05108 R2 2.04451 0.00009 0.00000 -0.00067 -0.00067 2.04384 R3 2.60228 0.00432 0.00000 0.00176 0.00176 2.60403 R4 4.01897 -0.00199 0.00000 0.00246 0.00244 4.02141 R5 4.32783 -0.00077 0.00000 -0.02130 -0.02128 4.30655 R6 2.06010 0.00005 0.00000 -0.00055 -0.00055 2.05955 R7 2.66386 -0.00089 0.00000 0.00424 0.00424 2.66811 R8 2.60882 0.00297 0.00000 -0.00117 -0.00117 2.60765 R9 2.05937 0.00006 0.00000 -0.00035 -0.00035 2.05903 R10 2.04678 -0.00008 0.00000 -0.00164 -0.00164 2.04513 R11 2.05276 0.00008 0.00000 -0.00058 -0.00052 2.05224 R12 3.94227 -0.00116 0.00000 0.04259 0.04265 3.98492 R13 4.40502 -0.00050 0.00000 0.00028 0.00021 4.40524 R14 4.33069 -0.00021 0.00000 -0.02648 -0.02648 4.30421 R15 2.04924 0.00002 0.00000 -0.00109 -0.00109 2.04814 R16 2.04838 0.00004 0.00000 -0.00112 -0.00114 2.04724 R17 2.60950 0.00407 0.00000 -0.00060 -0.00060 2.60891 R18 2.04533 0.00022 0.00000 0.00010 0.00011 2.04544 R19 2.04612 0.00029 0.00000 0.00036 0.00036 2.04648 A1 1.97712 0.00001 0.00000 0.00365 0.00362 1.98074 A2 2.12881 -0.00019 0.00000 -0.00368 -0.00365 2.12516 A3 1.52453 0.00038 0.00000 -0.00233 -0.00234 1.52219 A4 2.11067 0.00011 0.00000 0.00296 0.00295 2.11362 A5 1.78472 -0.00011 0.00000 -0.00763 -0.00762 1.77710 A6 1.73788 -0.00007 0.00000 0.00170 0.00168 1.73956 A7 1.42593 -0.00045 0.00000 -0.00280 -0.00286 1.42307 A8 2.09592 0.00008 0.00000 0.00135 0.00135 2.09726 A9 2.10878 -0.00006 0.00000 -0.00098 -0.00098 2.10780 A10 2.06425 0.00000 0.00000 0.00005 0.00005 2.06430 A11 2.10924 -0.00014 0.00000 -0.00219 -0.00218 2.10706 A12 2.06468 0.00005 0.00000 0.00040 0.00039 2.06506 A13 2.09453 0.00009 0.00000 0.00251 0.00251 2.09704 A14 2.10452 -0.00002 0.00000 0.00548 0.00545 2.10996 A15 2.12433 -0.00016 0.00000 -0.00061 -0.00076 2.12358 A16 1.75046 -0.00001 0.00000 -0.00253 -0.00256 1.74790 A17 1.97431 0.00011 0.00000 0.00385 0.00377 1.97808 A18 1.78104 -0.00008 0.00000 0.00113 0.00116 1.78220 A19 1.39781 -0.00034 0.00000 0.01821 0.01824 1.41606 A20 1.58451 -0.00005 0.00000 -0.00894 -0.00888 1.57563 A21 1.58139 0.00010 0.00000 -0.01401 -0.01400 1.56739 A22 1.92270 -0.00008 0.00000 -0.00311 -0.00312 1.91958 A23 2.05601 0.00007 0.00000 -0.00886 -0.00889 2.04711 A24 1.72496 -0.00029 0.00000 -0.00302 -0.00299 1.72198 A25 1.98608 0.00014 0.00000 0.00534 0.00517 1.99125 A26 2.10297 0.00013 0.00000 0.00206 0.00195 2.10492 A27 2.10519 -0.00025 0.00000 0.00425 0.00414 2.10932 A28 1.91761 -0.00007 0.00000 -0.00138 -0.00139 1.91623 A29 1.57285 0.00011 0.00000 -0.01437 -0.01436 1.55849 A30 1.56765 -0.00002 0.00000 0.00112 0.00114 1.56878 A31 2.11186 -0.00019 0.00000 0.00147 0.00139 2.11326 A32 2.10786 0.00005 0.00000 -0.00008 -0.00010 2.10776 A33 1.98729 0.00014 0.00000 0.00484 0.00481 1.99211 A34 1.38195 -0.00015 0.00000 0.00893 0.00890 1.39085 D1 -1.39421 0.00010 0.00000 0.01431 0.01431 -1.37990 D2 2.12857 0.00029 0.00000 0.00549 0.00545 2.13403 D3 0.38963 0.00015 0.00000 0.00516 0.00514 0.39477 D4 2.73308 -0.00019 0.00000 0.01082 0.01085 2.74394 D5 -0.59213 -0.00010 0.00000 0.01353 0.01354 -0.57859 D6 0.00126 0.00004 0.00000 0.00135 0.00135 0.00261 D7 2.95923 0.00013 0.00000 0.00406 0.00404 2.96327 D8 -1.92931 0.00019 0.00000 0.00838 0.00839 -1.92092 D9 1.02866 0.00028 0.00000 0.01109 0.01108 1.03974 D10 1.23171 -0.00019 0.00000 -0.01435 -0.01433 1.21737 D11 -0.91954 -0.00002 0.00000 -0.00940 -0.00939 -0.92894 D12 -2.90683 -0.00015 0.00000 -0.01427 -0.01427 -2.92111 D13 -3.07480 -0.00010 0.00000 -0.01145 -0.01143 -3.08623 D14 1.05714 0.00007 0.00000 -0.00649 -0.00649 1.05064 D15 -0.93015 -0.00006 0.00000 -0.01137 -0.01137 -0.94153 D16 -0.89739 -0.00005 0.00000 -0.01031 -0.01031 -0.90770 D17 -3.04864 0.00012 0.00000 -0.00535 -0.00537 -3.05401 D18 1.24725 -0.00002 0.00000 -0.01023 -0.01025 1.23700 D19 -0.86190 0.00022 0.00000 -0.01320 -0.01324 -0.87514 D20 -0.00492 0.00001 0.00000 -0.00100 -0.00096 -0.00588 D21 -2.96291 -0.00002 0.00000 -0.00572 -0.00569 -2.96859 D22 2.95630 0.00011 0.00000 0.00180 0.00182 2.95812 D23 -0.00168 0.00007 0.00000 -0.00293 -0.00291 -0.00459 D24 -2.97651 0.00002 0.00000 0.00086 0.00087 -2.97565 D25 0.61304 0.00018 0.00000 -0.02322 -0.02320 0.58984 D26 -1.04419 -0.00010 0.00000 0.00278 0.00278 -1.04141 D27 -0.02165 0.00004 0.00000 0.00544 0.00545 -0.01620 D28 -2.71528 0.00020 0.00000 -0.01865 -0.01862 -2.73390 D29 1.91068 -0.00007 0.00000 0.00735 0.00736 1.91804 D30 -2.16442 -0.00025 0.00000 0.01507 0.01500 -2.14942 D31 1.39465 -0.00007 0.00000 -0.00787 -0.00790 1.38675 D32 -1.23516 0.00021 0.00000 -0.00134 -0.00130 -1.23646 D33 3.06171 0.00006 0.00000 -0.00625 -0.00624 3.05548 D34 0.91276 0.00031 0.00000 -0.00388 -0.00386 0.90889 D35 0.93905 0.00015 0.00000 0.00406 0.00406 0.94311 D36 -1.04725 0.00001 0.00000 -0.00085 -0.00088 -1.04813 D37 3.08697 0.00025 0.00000 0.00152 0.00150 3.08847 D38 -2.15670 0.00015 0.00000 0.00426 0.00421 -2.15249 D39 -0.00884 0.00006 0.00000 0.00793 0.00789 -0.00096 D40 1.78349 0.00006 0.00000 -0.01056 -0.01061 1.77288 D41 -1.79256 0.00011 0.00000 0.00750 0.00745 -1.78511 D42 -0.46703 0.00008 0.00000 0.00874 0.00876 -0.45827 D43 1.32530 0.00008 0.00000 -0.00975 -0.00974 1.31556 D44 -2.25074 0.00013 0.00000 0.00830 0.00832 -2.24242 D45 1.79729 0.00001 0.00000 -0.00452 -0.00454 1.79275 D46 -2.69357 0.00001 0.00000 -0.02301 -0.02304 -2.71661 D47 0.01357 0.00006 0.00000 -0.00496 -0.00498 0.00860 D48 -1.81215 0.00012 0.00000 0.02571 0.02573 -1.78643 D49 -0.01983 0.00012 0.00000 0.00722 0.00723 -0.01260 D50 2.68732 0.00017 0.00000 0.02527 0.02529 2.71261 D51 0.39306 0.00016 0.00000 0.00461 0.00463 0.39769 D52 -1.58684 0.00022 0.00000 0.01529 0.01530 -1.57154 D53 1.96133 0.00019 0.00000 -0.00052 -0.00056 1.96076 Item Value Threshold Converged? Maximum Force 0.004323 0.000450 NO RMS Force 0.000709 0.000300 NO Maximum Displacement 0.027174 0.001800 NO RMS Displacement 0.007377 0.001200 NO Predicted change in Energy= 1.446476D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.986190 0.999938 -0.020707 2 1 0 -2.374103 1.258464 0.959471 3 1 0 -1.800629 -0.058244 -0.145498 4 6 0 -1.363751 1.931265 -0.823248 5 1 0 -0.672667 1.608751 -1.601835 6 6 0 -1.764869 3.284848 -0.803740 7 6 0 -2.793981 3.703498 0.014679 8 1 0 -3.205799 4.700190 -0.076150 9 1 0 -1.364272 3.953688 -1.564913 10 1 0 -2.968309 3.252998 0.987333 11 6 0 -4.365592 2.506462 -0.722800 12 1 0 -4.387302 3.088758 -1.636665 13 1 0 -5.014777 2.884350 0.057848 14 6 0 -3.979709 1.181066 -0.742933 15 1 0 -4.306433 0.492222 0.025404 16 1 0 -3.685100 0.703892 -1.669374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085385 0.000000 3 H 1.081551 1.812057 0.000000 4 C 1.377996 2.156747 2.146707 0.000000 5 H 2.143820 3.094814 2.484368 1.089867 0.000000 6 C 2.425477 2.754326 3.407465 1.411901 2.153871 7 C 2.821882 2.654641 3.893983 2.426621 3.391320 8 H 3.896459 3.689134 4.962056 3.408555 4.278022 9 H 3.390575 3.828381 4.277936 2.154127 2.445079 10 H 2.656498 2.081351 3.689323 2.756771 3.831098 11 C 2.902431 2.890253 3.672876 3.058102 3.900805 12 H 3.569290 3.760700 4.337980 3.338158 3.998767 13 H 3.567845 3.229487 4.362448 3.874880 4.820334 14 C 2.128037 2.341398 2.577054 2.722588 3.443422 15 H 2.375591 2.278927 2.571240 3.383849 4.135069 16 H 2.385800 2.989497 2.540527 2.758810 3.146121 6 7 8 9 10 6 C 0.000000 7 C 1.379909 0.000000 8 H 2.146826 1.082238 0.000000 9 H 1.089591 2.145174 2.482922 0.000000 10 H 2.158060 1.086000 1.811563 3.094811 0.000000 11 C 2.715915 2.108727 2.564317 3.436792 2.331152 12 H 2.758508 2.375608 2.535325 3.145149 2.987621 13 H 3.385947 2.367446 2.566638 4.135580 2.277691 14 C 3.055342 2.888354 3.664393 3.899179 2.882647 15 H 3.865978 3.549637 4.350713 4.813228 3.215240 16 H 3.331357 3.553556 4.328798 3.994787 3.750976 11 12 13 14 15 11 C 0.000000 12 H 1.083831 0.000000 13 H 1.083352 1.818484 0.000000 14 C 1.380574 2.145734 2.147974 0.000000 15 H 2.149528 3.083992 2.495011 1.082403 0.000000 16 H 2.146702 2.486311 3.083137 1.082951 1.817452 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 0.445784 -1.396929 0.509445 2 1 0 0.114364 -1.040676 1.479654 3 1 0 0.371477 -2.469926 0.395825 4 6 0 1.289954 -0.653605 -0.286620 5 1 0 1.896264 -1.143029 -1.048632 6 6 0 1.228710 0.756965 -0.284724 7 6 0 0.317099 1.422017 0.509518 8 1 0 0.160951 2.487657 0.403360 9 1 0 1.793299 1.299873 -1.042153 10 1 0 0.021080 1.038583 1.481499 11 6 0 -1.484168 0.632871 -0.251675 12 1 0 -1.347417 1.192348 -1.169812 13 1 0 -2.036449 1.165888 0.512870 14 6 0 -1.430857 -0.746670 -0.254705 15 1 0 -1.928771 -1.326798 0.511539 16 1 0 -1.243931 -1.291807 -1.171584 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3978876 3.8594705 2.4524702 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 144.0138740533 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 1\TS_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999491 0.001007 -0.000621 0.031871 Ang= 3.66 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) = 0.112864607938 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 0.000263118 -0.000228602 0.000289165 2 1 -0.000284619 -0.000145923 -0.000112243 3 1 0.000185055 -0.000052071 0.000137422 4 6 0.000276179 0.000010570 -0.000275362 5 1 -0.000043673 0.000023955 -0.000044678 6 6 -0.000502524 0.000407678 0.000313858 7 6 0.001472659 0.000529444 0.000332368 8 1 -0.000101717 -0.000143948 -0.000053364 9 1 -0.000101960 -0.000044646 -0.000089319 10 1 -0.000213414 -0.000072474 -0.000228067 11 6 -0.001232050 -0.000521204 -0.000503704 12 1 0.000219417 0.000042477 0.000149115 13 1 0.000319646 0.000070240 0.000048504 14 6 -0.000566864 -0.000007263 -0.000102101 15 1 0.000042553 0.000073453 0.000147712 16 1 0.000268192 0.000058314 -0.000009303 ------------------------------------------------------------------- Cartesian Forces: Max 0.001472659 RMS 0.000365934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000652155 RMS 0.000125262 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06062 0.00269 0.00612 0.00792 0.00924 Eigenvalues --- 0.01117 0.01304 0.01477 0.01571 0.01794 Eigenvalues --- 0.01964 0.02236 0.02359 0.02482 0.02724 Eigenvalues --- 0.02869 0.03358 0.03825 0.04279 0.04294 Eigenvalues --- 0.04700 0.05356 0.06090 0.06461 0.07908 Eigenvalues --- 0.10727 0.10978 0.12012 0.22253 0.22725 Eigenvalues --- 0.24609 0.24961 0.26386 0.27019 0.27116 Eigenvalues --- 0.27319 0.27478 0.27689 0.39227 0.61741 Eigenvalues --- 0.63482 0.70525 Eigenvectors required to have negative eigenvalues: R12 R4 D25 D28 D46 1 -0.50841 -0.50022 0.20230 0.19311 0.18945 A19 D50 D5 D4 A3 1 -0.18095 -0.17486 -0.16786 -0.15380 0.12726 RFO step: Lambda0=1.468451949D-05 Lambda=-1.65809196D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00267603 RMS(Int)= 0.00001034 Iteration 2 RMS(Cart)= 0.00000752 RMS(Int)= 0.00000625 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000625 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05108 0.00001 0.00000 -0.00011 -0.00012 2.05097 R2 2.04384 0.00007 0.00000 0.00045 0.00045 2.04429 R3 2.60403 0.00039 0.00000 0.00279 0.00279 2.60683 R4 4.02141 0.00035 0.00000 -0.01887 -0.01888 4.00253 R5 4.30655 -0.00003 0.00000 -0.00500 -0.00499 4.30156 R6 2.05955 0.00000 0.00000 -0.00033 -0.00033 2.05922 R7 2.66811 0.00026 0.00000 -0.00129 -0.00129 2.66682 R8 2.60765 -0.00051 0.00000 0.00062 0.00062 2.60827 R9 2.05903 0.00000 0.00000 -0.00003 -0.00003 2.05899 R10 2.04513 -0.00009 0.00000 -0.00043 -0.00043 2.04471 R11 2.05224 -0.00007 0.00000 -0.00055 -0.00055 2.05169 R12 3.98492 0.00065 0.00000 0.00272 0.00272 3.98764 R13 4.40524 0.00012 0.00000 0.00598 0.00598 4.41122 R14 4.30421 -0.00003 0.00000 0.00674 0.00674 4.31095 R15 2.04814 -0.00011 0.00000 -0.00064 -0.00064 2.04751 R16 2.04724 -0.00016 0.00000 -0.00080 -0.00080 2.04644 R17 2.60891 0.00004 0.00000 0.00217 0.00217 2.61108 R18 2.04544 0.00007 0.00000 0.00049 0.00050 2.04594 R19 2.04648 0.00006 0.00000 0.00042 0.00042 2.04690 A1 1.98074 -0.00004 0.00000 -0.00207 -0.00208 1.97866 A2 2.12516 0.00004 0.00000 0.00055 0.00055 2.12570 A3 1.52219 -0.00012 0.00000 -0.00026 -0.00026 1.52193 A4 2.11362 0.00001 0.00000 -0.00198 -0.00201 2.11161 A5 1.77710 0.00010 0.00000 0.00536 0.00537 1.78246 A6 1.73956 0.00000 0.00000 0.00403 0.00402 1.74358 A7 1.42307 0.00014 0.00000 0.00058 0.00058 1.42365 A8 2.09726 0.00005 0.00000 -0.00029 -0.00029 2.09697 A9 2.10780 -0.00007 0.00000 -0.00103 -0.00103 2.10678 A10 2.06430 0.00002 0.00000 0.00119 0.00119 2.06549 A11 2.10706 0.00007 0.00000 -0.00078 -0.00079 2.10628 A12 2.06506 -0.00003 0.00000 0.00079 0.00079 2.06585 A13 2.09704 -0.00003 0.00000 -0.00009 -0.00009 2.09695 A14 2.10996 -0.00003 0.00000 0.00067 0.00066 2.11062 A15 2.12358 0.00012 0.00000 0.00019 0.00019 2.12376 A16 1.74790 0.00006 0.00000 -0.00247 -0.00247 1.74543 A17 1.97808 0.00000 0.00000 0.00053 0.00053 1.97861 A18 1.78220 -0.00008 0.00000 -0.00283 -0.00283 1.77938 A19 1.41606 0.00022 0.00000 -0.00213 -0.00213 1.41392 A20 1.57563 -0.00009 0.00000 -0.00188 -0.00188 1.57375 A21 1.56739 -0.00007 0.00000 -0.00021 -0.00021 1.56718 A22 1.91958 -0.00005 0.00000 -0.00180 -0.00181 1.91777 A23 2.04711 -0.00013 0.00000 -0.00234 -0.00234 2.04478 A24 1.72198 -0.00002 0.00000 -0.00193 -0.00193 1.72005 A25 1.99125 -0.00001 0.00000 0.00141 0.00140 1.99266 A26 2.10492 0.00005 0.00000 0.00012 0.00011 2.10503 A27 2.10932 0.00005 0.00000 0.00021 0.00021 2.10953 A28 1.91623 0.00000 0.00000 0.00174 0.00174 1.91797 A29 1.55849 -0.00005 0.00000 0.00721 0.00722 1.56571 A30 1.56878 -0.00003 0.00000 -0.00058 -0.00058 1.56820 A31 2.11326 0.00003 0.00000 -0.00280 -0.00283 2.11043 A32 2.10776 -0.00004 0.00000 -0.00152 -0.00152 2.10624 A33 1.99211 0.00004 0.00000 0.00117 0.00115 1.99326 A34 1.39085 0.00005 0.00000 -0.00661 -0.00661 1.38424 D1 -1.37990 -0.00006 0.00000 -0.00543 -0.00544 -1.38534 D2 2.13403 -0.00008 0.00000 0.00484 0.00483 2.13885 D3 0.39477 -0.00001 0.00000 0.00023 0.00022 0.39499 D4 2.74394 0.00012 0.00000 -0.00448 -0.00448 2.73945 D5 -0.57859 0.00015 0.00000 -0.00512 -0.00513 -0.58371 D6 0.00261 0.00011 0.00000 0.00652 0.00651 0.00912 D7 2.96327 0.00014 0.00000 0.00587 0.00586 2.96913 D8 -1.92092 -0.00001 0.00000 -0.00215 -0.00215 -1.92307 D9 1.03974 0.00001 0.00000 -0.00279 -0.00280 1.03695 D10 1.21737 0.00008 0.00000 0.00152 0.00153 1.21890 D11 -0.92894 0.00007 0.00000 0.00115 0.00115 -0.92779 D12 -2.92111 0.00003 0.00000 0.00003 0.00003 -2.92108 D13 -3.08623 0.00002 0.00000 -0.00044 -0.00044 -3.08668 D14 1.05064 0.00001 0.00000 -0.00082 -0.00083 1.04981 D15 -0.94153 -0.00003 0.00000 -0.00193 -0.00194 -0.94347 D16 -0.90770 0.00006 0.00000 0.00081 0.00082 -0.90688 D17 -3.05401 0.00005 0.00000 0.00044 0.00044 -3.05357 D18 1.23700 0.00001 0.00000 -0.00068 -0.00068 1.23633 D19 -0.87514 -0.00001 0.00000 0.00383 0.00383 -0.87130 D20 -0.00588 0.00003 0.00000 0.00772 0.00772 0.00184 D21 -2.96859 0.00003 0.00000 0.00828 0.00828 -2.96032 D22 2.95812 0.00006 0.00000 0.00695 0.00694 2.96506 D23 -0.00459 0.00006 0.00000 0.00750 0.00750 0.00291 D24 -2.97565 0.00005 0.00000 0.00232 0.00233 -2.97332 D25 0.58984 -0.00021 0.00000 -0.00171 -0.00171 0.58813 D26 -1.04141 -0.00001 0.00000 -0.00265 -0.00265 -1.04406 D27 -0.01620 0.00006 0.00000 0.00185 0.00185 -0.01435 D28 -2.73390 -0.00021 0.00000 -0.00219 -0.00219 -2.73609 D29 1.91804 -0.00001 0.00000 -0.00313 -0.00313 1.91491 D30 -2.14942 0.00011 0.00000 0.00188 0.00188 -2.14753 D31 1.38675 -0.00013 0.00000 -0.00191 -0.00191 1.38484 D32 -1.23646 0.00006 0.00000 0.00318 0.00317 -1.23329 D33 3.05548 0.00007 0.00000 0.00177 0.00177 3.05724 D34 0.90889 0.00006 0.00000 0.00205 0.00205 0.91094 D35 0.94311 0.00002 0.00000 0.00191 0.00191 0.94502 D36 -1.04813 0.00003 0.00000 0.00050 0.00050 -1.04763 D37 3.08847 0.00002 0.00000 0.00078 0.00078 3.08925 D38 -2.15249 0.00000 0.00000 0.00118 0.00118 -2.15131 D39 -0.00096 0.00004 0.00000 -0.00085 -0.00085 -0.00181 D40 1.77288 -0.00001 0.00000 0.00811 0.00811 1.78098 D41 -1.78511 0.00009 0.00000 -0.00056 -0.00056 -1.78566 D42 -0.45827 0.00007 0.00000 0.00035 0.00035 -0.45792 D43 1.31556 0.00003 0.00000 0.00931 0.00931 1.32487 D44 -2.24242 0.00012 0.00000 0.00064 0.00064 -2.24177 D45 1.79275 -0.00008 0.00000 -0.00441 -0.00442 1.78833 D46 -2.71661 -0.00013 0.00000 0.00455 0.00454 -2.71207 D47 0.00860 -0.00003 0.00000 -0.00413 -0.00412 0.00447 D48 -1.78643 0.00015 0.00000 0.00056 0.00055 -1.78587 D49 -0.01260 0.00010 0.00000 0.00952 0.00951 -0.00308 D50 2.71261 0.00020 0.00000 0.00084 0.00085 2.71346 D51 0.39769 -0.00002 0.00000 0.00060 0.00061 0.39830 D52 -1.57154 0.00001 0.00000 -0.00548 -0.00546 -1.57700 D53 1.96076 -0.00007 0.00000 0.00319 0.00320 1.96397 Item Value Threshold Converged? Maximum Force 0.000652 0.000450 NO RMS Force 0.000125 0.000300 YES Maximum Displacement 0.010461 0.001800 NO RMS Displacement 0.002676 0.001200 NO Predicted change in Energy=-9.576242D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.991636 1.000488 -0.023198 2 1 0 -2.379639 1.257693 0.957224 3 1 0 -1.800755 -0.057322 -0.145156 4 6 0 -1.364392 1.932296 -0.823975 5 1 0 -0.670765 1.608942 -1.599706 6 6 0 -1.765471 3.285192 -0.805376 7 6 0 -2.792362 3.704094 0.016248 8 1 0 -3.207030 4.699304 -0.075169 9 1 0 -1.368312 3.953380 -1.568894 10 1 0 -2.964144 3.253728 0.989089 11 6 0 -4.364694 2.506065 -0.722196 12 1 0 -4.383787 3.088508 -1.635628 13 1 0 -5.013674 2.883718 0.058148 14 6 0 -3.976151 1.180234 -0.741190 15 1 0 -4.309788 0.491738 0.024856 16 1 0 -3.680884 0.704087 -1.668209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085324 0.000000 3 H 1.081790 1.810969 0.000000 4 C 1.379473 2.158353 2.147042 0.000000 5 H 2.144829 3.095402 2.483753 1.089694 0.000000 6 C 2.425454 2.755851 3.407276 1.411218 2.153869 7 C 2.819966 2.653424 3.893274 2.425766 3.391480 8 H 3.893729 3.687154 4.960645 3.407692 4.278690 9 H 3.390764 3.830246 4.277822 2.153996 2.446203 10 H 2.654730 2.080101 3.688229 2.755466 3.829721 11 C 2.895992 2.884325 3.671200 3.056367 3.901276 12 H 3.561201 3.753849 4.334721 3.333520 3.997116 13 H 3.561725 3.223420 4.360492 3.873061 4.820206 14 C 2.118047 2.332265 2.572770 2.719142 3.441862 15 H 2.373809 2.276285 2.574027 3.386899 4.138820 16 H 2.376442 2.982050 2.536596 2.754517 3.143926 6 7 8 9 10 6 C 0.000000 7 C 1.380236 0.000000 8 H 2.147326 1.082012 0.000000 9 H 1.089573 2.145399 2.483647 0.000000 10 H 2.158220 1.085707 1.811444 3.095072 0.000000 11 C 2.714759 2.110166 2.563031 3.433645 2.334317 12 H 2.753831 2.374927 2.532677 3.137762 2.988616 13 H 3.384919 2.368333 2.564778 4.132808 2.281257 14 C 3.053207 2.888761 3.663194 3.895671 2.883991 15 H 3.868620 3.552730 4.350827 4.814071 3.220107 16 H 3.327971 3.553437 4.327133 3.989455 3.751749 11 12 13 14 15 11 C 0.000000 12 H 1.083495 0.000000 13 H 1.082928 1.818673 0.000000 14 C 1.381722 2.146555 2.148779 0.000000 15 H 2.149097 3.083164 2.493618 1.082667 0.000000 16 H 2.147012 2.486081 3.083412 1.083173 1.818539 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 0.415958 -1.402216 0.508652 2 1 0 0.088823 -1.040826 1.478347 3 1 0 0.328605 -2.474850 0.398676 4 6 0 1.278665 -0.674856 -0.284840 5 1 0 1.879805 -1.176632 -1.042656 6 6 0 1.241500 0.735873 -0.284999 7 6 0 0.342401 1.416790 0.510628 8 1 0 0.201587 2.484167 0.402795 9 1 0 1.813000 1.268658 -1.044406 10 1 0 0.040894 1.038718 1.482695 11 6 0 -1.471940 0.657278 -0.253644 12 1 0 -1.321694 1.213084 -1.171504 13 1 0 -2.015989 1.199999 0.509375 14 6 0 -1.439861 -0.724071 -0.254354 15 1 0 -1.955331 -1.292881 0.509134 16 1 0 -1.260040 -1.272232 -1.171113 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4004758 3.8662009 2.4558362 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 144.0500677514 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 1\TS_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.000279 0.000600 0.008603 Ang= 0.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112862426635 A.U. after 12 cycles NFock= 11 Conv=0.71D-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 -0.000400709 -0.000151796 0.000119285 2 1 0.000013902 0.000013860 0.000114680 3 1 0.000014788 -0.000029847 -0.000005906 4 6 0.000032933 0.000475607 -0.000213767 5 1 -0.000033044 0.000002307 -0.000027724 6 6 0.000053245 -0.000265870 0.000067124 7 6 -0.000040257 -0.000027751 -0.000075601 8 1 0.000016132 0.000005550 0.000015319 9 1 0.000024908 -0.000002454 0.000014742 10 1 -0.000112764 -0.000030127 -0.000063124 11 6 0.000067326 0.000330935 0.000049049 12 1 -0.000007887 0.000002731 0.000000856 13 1 0.000044153 0.000018118 0.000028635 14 6 0.000316904 -0.000316259 0.000003587 15 1 0.000086411 0.000004160 0.000053023 16 1 -0.000076040 -0.000029164 -0.000080178 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475607 RMS 0.000139637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000306779 RMS 0.000059325 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06113 0.00236 0.00596 0.00657 0.00900 Eigenvalues --- 0.01108 0.01414 0.01485 0.01759 0.01870 Eigenvalues --- 0.01938 0.02250 0.02328 0.02484 0.02773 Eigenvalues --- 0.02911 0.03358 0.03822 0.04263 0.04292 Eigenvalues --- 0.04687 0.05356 0.06077 0.06461 0.07909 Eigenvalues --- 0.10723 0.10976 0.12012 0.22253 0.22725 Eigenvalues --- 0.24598 0.24962 0.26384 0.27019 0.27116 Eigenvalues --- 0.27318 0.27473 0.27685 0.39131 0.61612 Eigenvalues --- 0.63473 0.70544 Eigenvectors required to have negative eigenvalues: R4 R12 D46 D25 D28 1 -0.53315 -0.47622 0.18986 0.18516 0.17849 A19 D5 D50 D4 A3 1 -0.17597 -0.17141 -0.16557 -0.15946 0.12725 RFO step: Lambda0=9.214088946D-07 Lambda=-6.37982924D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00260135 RMS(Int)= 0.00000632 Iteration 2 RMS(Cart)= 0.00000463 RMS(Int)= 0.00000376 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05097 0.00006 0.00000 0.00052 0.00052 2.05148 R2 2.04429 0.00003 0.00000 0.00033 0.00033 2.04461 R3 2.60683 0.00031 0.00000 0.00069 0.00069 2.60752 R4 4.00253 -0.00020 0.00000 -0.00841 -0.00841 3.99412 R5 4.30156 -0.00004 0.00000 -0.00023 -0.00023 4.30132 R6 2.05922 0.00000 0.00000 -0.00002 -0.00002 2.05920 R7 2.66682 -0.00027 0.00000 -0.00058 -0.00057 2.66624 R8 2.60827 -0.00003 0.00000 -0.00079 -0.00079 2.60748 R9 2.05899 0.00000 0.00000 0.00020 0.00020 2.05919 R10 2.04471 0.00000 0.00000 -0.00022 -0.00022 2.04449 R11 2.05169 0.00000 0.00000 -0.00025 -0.00024 2.05145 R12 3.98764 -0.00007 0.00000 0.00991 0.00990 3.99754 R13 4.41122 -0.00007 0.00000 -0.00162 -0.00162 4.40960 R14 4.31095 -0.00006 0.00000 -0.01144 -0.01144 4.29951 R15 2.04751 0.00000 0.00000 -0.00037 -0.00037 2.04714 R16 2.04644 0.00002 0.00000 -0.00031 -0.00031 2.04612 R17 2.61108 0.00029 0.00000 0.00022 0.00021 2.61129 R18 2.04594 0.00003 0.00000 -0.00001 -0.00002 2.04593 R19 2.04690 0.00006 0.00000 0.00035 0.00035 2.04725 A1 1.97866 -0.00001 0.00000 -0.00062 -0.00062 1.97804 A2 2.12570 -0.00002 0.00000 0.00003 0.00002 2.12572 A3 1.52193 0.00009 0.00000 0.00479 0.00479 1.52672 A4 2.11161 0.00002 0.00000 -0.00086 -0.00086 2.11075 A5 1.78246 -0.00002 0.00000 -0.00026 -0.00026 1.78221 A6 1.74358 -0.00005 0.00000 -0.00049 -0.00049 1.74309 A7 1.42365 -0.00009 0.00000 -0.00533 -0.00533 1.41832 A8 2.09697 0.00000 0.00000 -0.00035 -0.00035 2.09662 A9 2.10678 0.00002 0.00000 0.00031 0.00030 2.10708 A10 2.06549 -0.00002 0.00000 0.00000 0.00000 2.06549 A11 2.10628 0.00005 0.00000 0.00067 0.00067 2.10694 A12 2.06585 -0.00003 0.00000 -0.00034 -0.00034 2.06551 A13 2.09695 -0.00002 0.00000 -0.00021 -0.00021 2.09674 A14 2.11062 0.00000 0.00000 0.00071 0.00071 2.11134 A15 2.12376 0.00001 0.00000 0.00153 0.00151 2.12527 A16 1.74543 -0.00001 0.00000 -0.00293 -0.00293 1.74250 A17 1.97861 -0.00001 0.00000 -0.00007 -0.00007 1.97854 A18 1.77938 0.00002 0.00000 0.00302 0.00302 1.78239 A19 1.41392 0.00000 0.00000 0.00627 0.00628 1.42020 A20 1.57375 0.00000 0.00000 -0.00267 -0.00266 1.57109 A21 1.56718 0.00000 0.00000 -0.00367 -0.00367 1.56350 A22 1.91777 -0.00001 0.00000 0.00045 0.00044 1.91822 A23 2.04478 0.00001 0.00000 -0.00298 -0.00298 2.04179 A24 1.72005 -0.00001 0.00000 0.00172 0.00172 1.72177 A25 1.99266 -0.00001 0.00000 0.00097 0.00096 1.99362 A26 2.10503 0.00000 0.00000 0.00081 0.00081 2.10584 A27 2.10953 0.00001 0.00000 0.00061 0.00061 2.11014 A28 1.91797 -0.00003 0.00000 -0.00021 -0.00022 1.91776 A29 1.56571 -0.00002 0.00000 -0.00160 -0.00160 1.56411 A30 1.56820 0.00005 0.00000 0.00528 0.00528 1.57348 A31 2.11043 0.00002 0.00000 -0.00033 -0.00033 2.11010 A32 2.10624 -0.00003 0.00000 -0.00091 -0.00092 2.10532 A33 1.99326 0.00000 0.00000 -0.00010 -0.00010 1.99316 A34 1.38424 0.00002 0.00000 0.00097 0.00096 1.38521 D1 -1.38534 -0.00001 0.00000 -0.00089 -0.00089 -1.38623 D2 2.13885 0.00001 0.00000 0.00327 0.00327 2.14213 D3 0.39499 0.00001 0.00000 0.00087 0.00087 0.39586 D4 2.73945 -0.00002 0.00000 -0.00032 -0.00032 2.73913 D5 -0.58371 0.00000 0.00000 -0.00061 -0.00061 -0.58432 D6 0.00912 0.00001 0.00000 0.00408 0.00408 0.01319 D7 2.96913 0.00002 0.00000 0.00378 0.00379 2.97292 D8 -1.92307 0.00005 0.00000 0.00510 0.00510 -1.91797 D9 1.03695 0.00007 0.00000 0.00481 0.00481 1.04175 D10 1.21890 0.00002 0.00000 -0.00276 -0.00276 1.21614 D11 -0.92779 0.00001 0.00000 -0.00167 -0.00167 -0.92946 D12 -2.92108 0.00000 0.00000 -0.00154 -0.00154 -2.92262 D13 -3.08668 0.00003 0.00000 -0.00239 -0.00239 -3.08906 D14 1.04981 0.00001 0.00000 -0.00130 -0.00130 1.04852 D15 -0.94347 0.00001 0.00000 -0.00117 -0.00117 -0.94464 D16 -0.90688 0.00002 0.00000 -0.00360 -0.00360 -0.91048 D17 -3.05357 0.00001 0.00000 -0.00251 -0.00251 -3.05609 D18 1.23633 0.00001 0.00000 -0.00238 -0.00238 1.23395 D19 -0.87130 0.00004 0.00000 -0.00005 -0.00004 -0.87135 D20 0.00184 -0.00003 0.00000 -0.00112 -0.00112 0.00072 D21 -2.96032 -0.00004 0.00000 -0.00182 -0.00182 -2.96214 D22 2.96506 -0.00001 0.00000 -0.00144 -0.00144 2.96362 D23 0.00291 -0.00002 0.00000 -0.00214 -0.00214 0.00076 D24 -2.97332 -0.00001 0.00000 0.00097 0.00097 -2.97235 D25 0.58813 -0.00001 0.00000 -0.00521 -0.00522 0.58292 D26 -1.04406 0.00001 0.00000 0.00293 0.00293 -1.04113 D27 -0.01435 0.00000 0.00000 0.00168 0.00168 -0.01268 D28 -2.73609 0.00000 0.00000 -0.00451 -0.00451 -2.74060 D29 1.91491 0.00001 0.00000 0.00364 0.00363 1.91854 D30 -2.14753 0.00001 0.00000 0.00740 0.00740 -2.14013 D31 1.38484 0.00001 0.00000 0.00150 0.00150 1.38634 D32 -1.23329 0.00000 0.00000 -0.00267 -0.00266 -1.23595 D33 3.05724 0.00001 0.00000 -0.00364 -0.00363 3.05361 D34 0.91094 0.00000 0.00000 -0.00283 -0.00283 0.90812 D35 0.94502 0.00000 0.00000 -0.00192 -0.00191 0.94311 D36 -1.04763 0.00001 0.00000 -0.00289 -0.00289 -1.05052 D37 3.08925 0.00000 0.00000 -0.00208 -0.00208 3.08717 D38 -2.15131 0.00000 0.00000 -0.00234 -0.00236 -2.15367 D39 -0.00181 0.00002 0.00000 0.00321 0.00321 0.00140 D40 1.78098 -0.00001 0.00000 0.00086 0.00086 1.78184 D41 -1.78566 -0.00001 0.00000 -0.00287 -0.00287 -1.78853 D42 -0.45792 0.00001 0.00000 0.00248 0.00249 -0.45543 D43 1.32487 -0.00002 0.00000 0.00014 0.00015 1.32502 D44 -2.24177 -0.00002 0.00000 -0.00359 -0.00358 -2.24536 D45 1.78833 0.00002 0.00000 0.00054 0.00054 1.78887 D46 -2.71207 -0.00001 0.00000 -0.00180 -0.00180 -2.71387 D47 0.00447 -0.00001 0.00000 -0.00553 -0.00553 -0.00106 D48 -1.78587 0.00002 0.00000 0.00725 0.00725 -1.77862 D49 -0.00308 -0.00001 0.00000 0.00491 0.00491 0.00183 D50 2.71346 -0.00001 0.00000 0.00118 0.00118 2.71464 D51 0.39830 0.00001 0.00000 0.00068 0.00067 0.39897 D52 -1.57700 0.00006 0.00000 0.00205 0.00205 -1.57495 D53 1.96397 0.00006 0.00000 0.00574 0.00574 1.96971 Item Value Threshold Converged? Maximum Force 0.000307 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.009212 0.001800 NO RMS Displacement 0.002601 0.001200 NO Predicted change in Energy=-2.728966D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.994730 1.001479 -0.022354 2 1 0 -2.380159 1.259077 0.959282 3 1 0 -1.802705 -0.056418 -0.143275 4 6 0 -1.367049 1.932577 -0.824244 5 1 0 -0.675640 1.607769 -1.601328 6 6 0 -1.765276 3.285988 -0.804952 7 6 0 -2.790386 3.707441 0.016889 8 1 0 -3.203640 4.703122 -0.074444 9 1 0 -1.366481 3.953552 -1.568314 10 1 0 -2.967016 3.255453 0.987966 11 6 0 -4.364719 2.503441 -0.722573 12 1 0 -4.383614 3.087733 -1.634594 13 1 0 -5.010471 2.880854 0.060331 14 6 0 -3.973871 1.178187 -0.742817 15 1 0 -4.306404 0.488694 0.022798 16 1 0 -3.681319 0.703195 -1.671504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085598 0.000000 3 H 1.081962 1.810970 0.000000 4 C 1.379838 2.158925 2.147001 0.000000 5 H 2.144934 3.095754 2.483085 1.089682 0.000000 6 C 2.425714 2.756623 3.407477 1.410914 2.153588 7 C 2.820787 2.655349 3.894586 2.425600 3.391076 8 H 3.894398 3.688923 4.961913 3.407519 4.278244 9 H 3.391080 3.830989 4.277954 2.153597 2.445618 10 H 2.654521 2.081043 3.688335 2.755721 3.830105 11 C 2.891892 2.883670 3.667748 3.053235 3.896632 12 H 3.557884 3.753133 4.332529 3.330273 3.992552 13 H 3.554375 3.218201 4.354169 3.867328 4.813794 14 C 2.113597 2.333153 2.568592 2.715005 3.435100 15 H 2.368296 2.276162 2.567730 3.382615 4.131896 16 H 2.377657 2.987149 2.538048 2.754101 3.139632 6 7 8 9 10 6 C 0.000000 7 C 1.379817 0.000000 8 H 2.147278 1.081897 0.000000 9 H 1.089679 2.144981 2.483678 0.000000 10 H 2.158626 1.085579 1.811202 3.095742 0.000000 11 C 2.715929 2.115406 2.570364 3.436208 2.333461 12 H 2.753781 2.376933 2.536905 3.139607 2.985416 13 H 3.382919 2.369370 2.569721 4.133017 2.275202 14 C 3.053617 2.893945 3.669488 3.896483 2.885204 15 H 3.868767 3.557904 4.357402 4.814564 3.221873 16 H 3.330609 3.559484 4.333382 3.991735 3.754602 11 12 13 14 15 11 C 0.000000 12 H 1.083299 0.000000 13 H 1.082762 1.818933 0.000000 14 C 1.381835 2.146979 2.149107 0.000000 15 H 2.148996 3.083491 2.493902 1.082657 0.000000 16 H 2.146716 2.486082 3.083520 1.083357 1.818626 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 0.371275 -1.411919 0.510492 2 1 0 0.058284 -1.040340 1.481309 3 1 0 0.252662 -2.481933 0.402589 4 6 0 1.255262 -0.712380 -0.285225 5 1 0 1.838070 -1.233465 -1.044311 6 6 0 1.263446 0.698511 -0.285880 7 6 0 0.388147 1.408817 0.509867 8 1 0 0.280953 2.479899 0.401264 9 1 0 1.851669 1.212115 -1.045882 10 1 0 0.070883 1.040665 1.480583 11 6 0 -1.452293 0.698436 -0.253733 12 1 0 -1.285219 1.250393 -1.170776 13 1 0 -1.976343 1.256838 0.511729 14 6 0 -1.459414 -0.683381 -0.254426 15 1 0 -1.990553 -1.237023 0.509457 16 1 0 -1.298942 -1.235651 -1.172528 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3976715 3.8685980 2.4568393 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 144.0539651327 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 1\TS_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999888 0.000508 -0.000187 0.014988 Ang= 1.72 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) = 0.112860663675 A.U. after 13 cycles NFock= 12 Conv=0.97D-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 -0.000070354 -0.000036425 -0.000005395 2 1 0.000008169 0.000042008 -0.000035131 3 1 -0.000034871 -0.000008806 -0.000024502 4 6 0.000123243 -0.000041532 0.000002705 5 1 -0.000002565 -0.000001268 -0.000007383 6 6 -0.000003844 0.000131932 0.000050230 7 6 -0.000023367 -0.000117685 -0.000037134 8 1 -0.000017524 -0.000019561 -0.000024356 9 1 0.000012064 0.000007363 0.000007077 10 1 0.000012803 0.000016035 -0.000014603 11 6 0.000051830 0.000094821 0.000071157 12 1 -0.000046644 -0.000014724 -0.000010131 13 1 -0.000031104 -0.000003886 -0.000019454 14 6 0.000038616 0.000015077 -0.000014299 15 1 -0.000033353 -0.000048956 0.000056552 16 1 0.000016902 -0.000014394 0.000004668 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131932 RMS 0.000044693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077259 RMS 0.000021923 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05678 0.00129 0.00587 0.00674 0.00907 Eigenvalues --- 0.01106 0.01409 0.01472 0.01740 0.01846 Eigenvalues --- 0.01939 0.02269 0.02384 0.02489 0.02803 Eigenvalues --- 0.02823 0.03360 0.03822 0.04258 0.04292 Eigenvalues --- 0.04700 0.05356 0.06063 0.06467 0.07948 Eigenvalues --- 0.10730 0.10976 0.12015 0.22253 0.22728 Eigenvalues --- 0.24593 0.24967 0.26386 0.27019 0.27117 Eigenvalues --- 0.27318 0.27469 0.27682 0.39307 0.61490 Eigenvalues --- 0.63469 0.70666 Eigenvectors required to have negative eigenvalues: R4 R12 D46 D25 D5 1 -0.53981 -0.46803 0.19302 0.18315 -0.17619 D28 A19 D50 D4 D40 1 0.17330 -0.17135 -0.16488 -0.15966 0.12989 RFO step: Lambda0=2.823646688D-08 Lambda=-1.11057608D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00094941 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05148 -0.00001 0.00000 -0.00007 -0.00007 2.05141 R2 2.04461 0.00001 0.00000 -0.00008 -0.00008 2.04454 R3 2.60752 0.00005 0.00000 -0.00005 -0.00005 2.60747 R4 3.99412 -0.00001 0.00000 0.00084 0.00084 3.99496 R5 4.30132 -0.00001 0.00000 -0.00027 -0.00027 4.30105 R6 2.05920 0.00000 0.00000 -0.00005 -0.00005 2.05915 R7 2.66624 0.00008 0.00000 0.00037 0.00037 2.66661 R8 2.60748 -0.00001 0.00000 -0.00012 -0.00012 2.60736 R9 2.05919 0.00000 0.00000 -0.00001 -0.00001 2.05919 R10 2.04449 -0.00001 0.00000 0.00002 0.00002 2.04451 R11 2.05145 -0.00001 0.00000 -0.00009 -0.00009 2.05136 R12 3.99754 0.00000 0.00000 0.00000 0.00000 3.99754 R13 4.40960 -0.00003 0.00000 -0.00184 -0.00184 4.40776 R14 4.29951 0.00001 0.00000 -0.00038 -0.00038 4.29913 R15 2.04714 0.00000 0.00000 0.00002 0.00002 2.04716 R16 2.04612 -0.00002 0.00000 0.00002 0.00002 2.04615 R17 2.61129 0.00003 0.00000 -0.00013 -0.00013 2.61116 R18 2.04593 0.00005 0.00000 0.00037 0.00037 2.04630 R19 2.04725 0.00001 0.00000 -0.00001 -0.00001 2.04724 A1 1.97804 0.00002 0.00000 0.00069 0.00069 1.97872 A2 2.12572 -0.00003 0.00000 -0.00086 -0.00086 2.12486 A3 1.52672 -0.00002 0.00000 -0.00122 -0.00122 1.52550 A4 2.11075 0.00000 0.00000 0.00041 0.00041 2.11116 A5 1.78221 -0.00002 0.00000 -0.00101 -0.00101 1.78119 A6 1.74309 0.00005 0.00000 0.00142 0.00142 1.74451 A7 1.41832 0.00002 0.00000 0.00091 0.00091 1.41923 A8 2.09662 0.00002 0.00000 0.00031 0.00031 2.09693 A9 2.10708 -0.00004 0.00000 -0.00045 -0.00045 2.10663 A10 2.06549 0.00002 0.00000 0.00005 0.00005 2.06555 A11 2.10694 -0.00001 0.00000 -0.00011 -0.00011 2.10684 A12 2.06551 0.00000 0.00000 -0.00005 -0.00005 2.06546 A13 2.09674 0.00001 0.00000 0.00013 0.00013 2.09687 A14 2.11134 -0.00002 0.00000 -0.00018 -0.00018 2.11115 A15 2.12527 0.00001 0.00000 0.00003 0.00003 2.12530 A16 1.74250 0.00006 0.00000 0.00189 0.00189 1.74439 A17 1.97854 0.00000 0.00000 0.00014 0.00014 1.97869 A18 1.78239 -0.00003 0.00000 -0.00104 -0.00104 1.78135 A19 1.42020 0.00001 0.00000 0.00110 0.00110 1.42130 A20 1.57109 0.00002 0.00000 -0.00003 -0.00003 1.57106 A21 1.56350 0.00002 0.00000 0.00096 0.00096 1.56447 A22 1.91822 -0.00002 0.00000 -0.00046 -0.00046 1.91776 A23 2.04179 0.00002 0.00000 0.00006 0.00006 2.04185 A24 1.72177 -0.00002 0.00000 -0.00018 -0.00018 1.72159 A25 1.99362 -0.00001 0.00000 -0.00024 -0.00024 1.99338 A26 2.10584 0.00000 0.00000 0.00005 0.00005 2.10589 A27 2.11014 -0.00001 0.00000 0.00000 0.00000 2.11014 A28 1.91776 0.00001 0.00000 0.00016 0.00016 1.91791 A29 1.56411 0.00001 0.00000 0.00032 0.00032 1.56443 A30 1.57348 -0.00001 0.00000 -0.00113 -0.00113 1.57235 A31 2.11010 -0.00002 0.00000 -0.00006 -0.00006 2.11005 A32 2.10532 0.00002 0.00000 0.00030 0.00030 2.10562 A33 1.99316 0.00000 0.00000 0.00001 0.00001 1.99317 A34 1.38521 -0.00003 0.00000 -0.00072 -0.00072 1.38449 D1 -1.38623 0.00005 0.00000 0.00188 0.00188 -1.38435 D2 2.14213 0.00006 0.00000 0.00114 0.00114 2.14327 D3 0.39586 0.00001 0.00000 0.00028 0.00028 0.39614 D4 2.73913 -0.00001 0.00000 0.00033 0.00033 2.73946 D5 -0.58432 -0.00003 0.00000 -0.00022 -0.00022 -0.58455 D6 0.01319 0.00000 0.00000 -0.00049 -0.00049 0.01270 D7 2.97292 -0.00001 0.00000 -0.00105 -0.00105 2.97187 D8 -1.91797 -0.00001 0.00000 -0.00041 -0.00041 -1.91839 D9 1.04175 -0.00002 0.00000 -0.00097 -0.00097 1.04079 D10 1.21614 -0.00002 0.00000 -0.00064 -0.00064 1.21550 D11 -0.92946 -0.00001 0.00000 -0.00076 -0.00076 -0.93022 D12 -2.92262 -0.00001 0.00000 -0.00077 -0.00077 -2.92339 D13 -3.08906 -0.00001 0.00000 -0.00025 -0.00025 -3.08931 D14 1.04852 0.00001 0.00000 -0.00036 -0.00036 1.04816 D15 -0.94464 0.00000 0.00000 -0.00037 -0.00037 -0.94501 D16 -0.91048 0.00000 0.00000 0.00037 0.00037 -0.91011 D17 -3.05609 0.00002 0.00000 0.00026 0.00026 -3.05583 D18 1.23395 0.00002 0.00000 0.00024 0.00025 1.23419 D19 -0.87135 -0.00001 0.00000 -0.00093 -0.00093 -0.87228 D20 0.00072 0.00000 0.00000 -0.00031 -0.00031 0.00040 D21 -2.96214 0.00001 0.00000 -0.00018 -0.00018 -2.96232 D22 2.96362 -0.00002 0.00000 -0.00083 -0.00083 2.96279 D23 0.00076 -0.00001 0.00000 -0.00069 -0.00069 0.00007 D24 -2.97235 0.00001 0.00000 0.00099 0.00099 -2.97136 D25 0.58292 0.00004 0.00000 0.00099 0.00099 0.58391 D26 -1.04113 0.00002 0.00000 0.00096 0.00096 -1.04017 D27 -0.01268 0.00000 0.00000 0.00083 0.00083 -0.01184 D28 -2.74060 0.00003 0.00000 0.00084 0.00084 -2.73976 D29 1.91854 0.00000 0.00000 0.00080 0.00080 1.91934 D30 -2.14013 -0.00006 0.00000 -0.00146 -0.00146 -2.14159 D31 1.38634 -0.00003 0.00000 -0.00139 -0.00139 1.38495 D32 -1.23595 0.00000 0.00000 -0.00072 -0.00072 -1.23667 D33 3.05361 0.00001 0.00000 -0.00048 -0.00048 3.05313 D34 0.90812 0.00001 0.00000 -0.00079 -0.00079 0.90733 D35 0.94311 -0.00001 0.00000 -0.00057 -0.00057 0.94253 D36 -1.05052 0.00000 0.00000 -0.00034 -0.00034 -1.05085 D37 3.08717 0.00000 0.00000 -0.00064 -0.00064 3.08653 D38 -2.15367 -0.00001 0.00000 -0.00077 -0.00077 -2.15444 D39 0.00140 -0.00001 0.00000 0.00017 0.00017 0.00157 D40 1.78184 0.00000 0.00000 0.00066 0.00066 1.78251 D41 -1.78853 0.00000 0.00000 0.00135 0.00135 -1.78718 D42 -0.45543 0.00000 0.00000 -0.00011 -0.00011 -0.45554 D43 1.32502 0.00000 0.00000 0.00038 0.00038 1.32539 D44 -2.24536 0.00000 0.00000 0.00106 0.00106 -2.24429 D45 1.78887 0.00001 0.00000 -0.00016 -0.00016 1.78871 D46 -2.71387 0.00002 0.00000 0.00033 0.00033 -2.71354 D47 -0.00106 0.00002 0.00000 0.00102 0.00102 -0.00004 D48 -1.77862 -0.00002 0.00000 -0.00074 -0.00074 -1.77935 D49 0.00183 -0.00001 0.00000 -0.00025 -0.00025 0.00158 D50 2.71464 -0.00001 0.00000 0.00044 0.00044 2.71508 D51 0.39897 0.00000 0.00000 0.00028 0.00028 0.39926 D52 -1.57495 -0.00001 0.00000 -0.00010 -0.00010 -1.57504 D53 1.96971 -0.00001 0.00000 -0.00081 -0.00081 1.96890 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.003634 0.001800 NO RMS Displacement 0.000949 0.001200 YES Predicted change in Energy=-5.411608D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.994462 1.001584 -0.023041 2 1 0 -2.380322 1.259969 0.958177 3 1 0 -1.803597 -0.056452 -0.144221 4 6 0 -1.365754 1.932618 -0.824160 5 1 0 -0.674005 1.608046 -1.601001 6 6 0 -1.764160 3.286176 -0.804647 7 6 0 -2.790274 3.706968 0.016173 8 1 0 -3.204061 4.702377 -0.075824 9 1 0 -1.364558 3.954095 -1.567269 10 1 0 -2.967456 3.255030 0.987121 11 6 0 -4.365562 2.503376 -0.721917 12 1 0 -4.385046 3.087671 -1.633937 13 1 0 -5.011411 2.880593 0.061017 14 6 0 -3.974520 1.178252 -0.742303 15 1 0 -4.306879 0.488585 0.023509 16 1 0 -3.681416 0.703258 -1.670807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085560 0.000000 3 H 1.081922 1.811314 0.000000 4 C 1.379814 2.158363 2.147189 0.000000 5 H 2.145078 3.095492 2.483695 1.089654 0.000000 6 C 2.425553 2.755490 3.407475 1.411109 2.153773 7 C 2.820275 2.653909 3.893916 2.425641 3.391064 8 H 3.893813 3.687530 4.961092 3.407484 4.278111 9 H 3.390978 3.829879 4.278120 2.153737 2.445802 10 H 2.654273 2.079864 3.687874 2.755896 3.830255 11 C 2.892390 2.882699 3.667440 3.055334 3.898974 12 H 3.558319 3.752129 4.332279 3.332569 3.995273 13 H 3.555239 3.217755 4.354128 3.869498 4.816095 14 C 2.114043 2.332333 2.568093 2.716879 3.437366 15 H 2.369094 2.276018 2.567415 3.384374 4.134005 16 H 2.376961 2.985688 2.536499 2.755073 3.141342 6 7 8 9 10 6 C 0.000000 7 C 1.379753 0.000000 8 H 2.147119 1.081907 0.000000 9 H 1.089674 2.145000 2.483567 0.000000 10 H 2.158547 1.085533 1.811256 3.095623 0.000000 11 C 2.717887 2.115406 2.569460 3.438783 2.332487 12 H 2.756115 2.376908 2.535689 3.143006 2.984546 13 H 3.385042 2.370308 2.569851 4.135608 2.275000 14 C 3.054983 2.893463 3.668414 3.898432 2.884111 15 H 3.870113 3.557827 4.356847 4.816387 3.221152 16 H 3.331301 3.558413 4.331834 3.993305 3.753114 11 12 13 14 15 11 C 0.000000 12 H 1.083310 0.000000 13 H 1.082774 1.818813 0.000000 14 C 1.381769 2.146957 2.149054 0.000000 15 H 2.149067 3.083583 2.493888 1.082853 0.000000 16 H 2.146829 2.486338 3.083649 1.083350 1.818790 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 0.375608 -1.410697 0.509932 2 1 0 0.060955 -1.039204 1.480203 3 1 0 0.259177 -2.480879 0.401714 4 6 0 1.258667 -0.708792 -0.284689 5 1 0 1.843728 -1.227954 -1.043319 6 6 0 1.262377 0.702313 -0.285138 7 6 0 0.383489 1.409567 0.509260 8 1 0 0.272463 2.480195 0.399936 9 1 0 1.850143 1.217839 -1.044185 10 1 0 0.066508 1.040653 1.479727 11 6 0 -1.455315 0.694205 -0.253629 12 1 0 -1.290184 1.246836 -1.170629 13 1 0 -1.981497 1.250839 0.511676 14 6 0 -1.457960 -0.687561 -0.254450 15 1 0 -1.987546 -1.243040 0.509455 16 1 0 -1.294944 -1.239497 -1.172296 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3999050 3.8654256 2.4553529 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 144.0459743678 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 1\TS_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000011 0.000128 -0.001524 Ang= -0.18 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) = 0.112860304490 A.U. after 12 cycles NFock= 11 Conv=0.67D-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 0.000024029 0.000002017 0.000009024 2 1 -0.000000885 -0.000016607 0.000024072 3 1 0.000002346 0.000000041 -0.000001069 4 6 -0.000040104 -0.000006308 -0.000011264 5 1 0.000003789 0.000000933 0.000003953 6 6 -0.000027236 0.000001189 0.000005280 7 6 -0.000005863 0.000001247 -0.000002019 8 1 -0.000000143 -0.000000416 0.000002834 9 1 -0.000000244 -0.000000388 0.000002171 10 1 0.000012385 0.000005143 0.000012911 11 6 0.000051338 -0.000002553 -0.000017072 12 1 -0.000012398 -0.000006846 -0.000005698 13 1 0.000006718 0.000008118 -0.000001961 14 6 -0.000027082 0.000003961 -0.000013443 15 1 0.000022503 0.000015282 -0.000004330 16 1 -0.000009152 -0.000004813 -0.000003389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051338 RMS 0.000014135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026556 RMS 0.000008139 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05691 0.00131 0.00604 0.00671 0.00860 Eigenvalues --- 0.01102 0.01448 0.01634 0.01701 0.01892 Eigenvalues --- 0.01936 0.02271 0.02424 0.02528 0.02757 Eigenvalues --- 0.02914 0.03392 0.03835 0.04260 0.04306 Eigenvalues --- 0.04827 0.05427 0.06073 0.06471 0.08216 Eigenvalues --- 0.10731 0.10978 0.12023 0.22259 0.22730 Eigenvalues --- 0.24589 0.24968 0.26386 0.27019 0.27116 Eigenvalues --- 0.27320 0.27465 0.27678 0.39315 0.61374 Eigenvalues --- 0.63466 0.70725 Eigenvectors required to have negative eigenvalues: R4 R12 D46 D25 D5 1 -0.54036 -0.46610 0.19309 0.18375 -0.17814 D28 A19 D50 D4 D40 1 0.17030 -0.16768 -0.16765 -0.15911 0.12968 RFO step: Lambda0=1.497148343D-10 Lambda=-2.33048435D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00065420 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05141 0.00001 0.00000 0.00001 0.00001 2.05142 R2 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R3 2.60747 -0.00001 0.00000 -0.00010 -0.00010 2.60737 R4 3.99496 0.00000 0.00000 0.00098 0.00098 3.99595 R5 4.30105 0.00000 0.00000 -0.00073 -0.00073 4.30032 R6 2.05915 0.00000 0.00000 0.00003 0.00003 2.05918 R7 2.66661 0.00001 0.00000 -0.00003 -0.00003 2.66658 R8 2.60736 -0.00002 0.00000 0.00001 0.00001 2.60737 R9 2.05919 0.00000 0.00000 -0.00001 -0.00001 2.05918 R10 2.04451 0.00000 0.00000 0.00003 0.00003 2.04454 R11 2.05136 0.00000 0.00000 0.00004 0.00004 2.05140 R12 3.99754 -0.00002 0.00000 -0.00107 -0.00107 3.99647 R13 4.40776 0.00001 0.00000 0.00088 0.00088 4.40864 R14 4.29913 0.00000 0.00000 0.00092 0.00092 4.30005 R15 2.04716 0.00000 0.00000 0.00004 0.00004 2.04720 R16 2.04615 0.00000 0.00000 0.00004 0.00004 2.04618 R17 2.61116 -0.00001 0.00000 -0.00004 -0.00004 2.61113 R18 2.04630 -0.00001 0.00000 -0.00009 -0.00009 2.04620 R19 2.04724 0.00000 0.00000 -0.00003 -0.00003 2.04721 A1 1.97872 -0.00001 0.00000 -0.00012 -0.00012 1.97861 A2 2.12486 0.00001 0.00000 0.00031 0.00031 2.12517 A3 1.52550 0.00001 0.00000 -0.00002 -0.00002 1.52548 A4 2.11116 0.00000 0.00000 -0.00004 -0.00004 2.11112 A5 1.78119 0.00001 0.00000 0.00015 0.00015 1.78134 A6 1.74451 -0.00003 0.00000 -0.00047 -0.00047 1.74404 A7 1.41923 -0.00001 0.00000 0.00055 0.00055 1.41978 A8 2.09693 -0.00001 0.00000 -0.00008 -0.00008 2.09685 A9 2.10663 0.00001 0.00000 0.00020 0.00020 2.10683 A10 2.06555 -0.00001 0.00000 -0.00009 -0.00009 2.06546 A11 2.10684 0.00001 0.00000 0.00000 0.00000 2.10683 A12 2.06546 0.00000 0.00000 0.00000 0.00000 2.06547 A13 2.09687 0.00000 0.00000 -0.00001 -0.00001 2.09686 A14 2.11115 0.00001 0.00000 -0.00001 -0.00001 2.11114 A15 2.12530 0.00000 0.00000 -0.00012 -0.00012 2.12518 A16 1.74439 -0.00002 0.00000 -0.00044 -0.00044 1.74395 A17 1.97869 0.00000 0.00000 -0.00007 -0.00007 1.97861 A18 1.78135 0.00000 0.00000 0.00005 0.00005 1.78140 A19 1.42130 -0.00002 0.00000 -0.00136 -0.00136 1.41994 A20 1.57106 0.00000 0.00000 0.00100 0.00100 1.57205 A21 1.56447 -0.00001 0.00000 -0.00048 -0.00048 1.56399 A22 1.91776 0.00001 0.00000 0.00011 0.00011 1.91787 A23 2.04185 0.00000 0.00000 0.00105 0.00105 2.04290 A24 1.72159 0.00001 0.00000 -0.00044 -0.00044 1.72115 A25 1.99338 0.00000 0.00000 -0.00013 -0.00013 1.99325 A26 2.10589 0.00000 0.00000 -0.00014 -0.00014 2.10574 A27 2.11014 0.00000 0.00000 0.00001 0.00001 2.11015 A28 1.91791 0.00000 0.00000 0.00000 0.00000 1.91792 A29 1.56443 -0.00001 0.00000 -0.00023 -0.00023 1.56420 A30 1.57235 0.00001 0.00000 -0.00025 -0.00025 1.57210 A31 2.11005 0.00001 0.00000 0.00007 0.00007 2.11012 A32 2.10562 -0.00001 0.00000 0.00009 0.00009 2.10571 A33 1.99317 0.00000 0.00000 0.00002 0.00002 1.99319 A34 1.38449 0.00002 0.00000 0.00077 0.00077 1.38525 D1 -1.38435 -0.00001 0.00000 -0.00059 -0.00059 -1.38493 D2 2.14327 -0.00002 0.00000 -0.00098 -0.00098 2.14228 D3 0.39614 0.00000 0.00000 -0.00044 -0.00044 0.39571 D4 2.73946 0.00000 0.00000 -0.00001 -0.00001 2.73946 D5 -0.58455 0.00000 0.00000 0.00019 0.00019 -0.58436 D6 0.01270 -0.00001 0.00000 -0.00043 -0.00043 0.01228 D7 2.97187 0.00000 0.00000 -0.00023 -0.00023 2.97164 D8 -1.91839 0.00000 0.00000 -0.00026 -0.00026 -1.91865 D9 1.04079 0.00001 0.00000 -0.00007 -0.00007 1.04072 D10 1.21550 0.00001 0.00000 0.00143 0.00143 1.21693 D11 -0.93022 0.00000 0.00000 0.00145 0.00145 -0.92877 D12 -2.92339 0.00001 0.00000 0.00143 0.00143 -2.92196 D13 -3.08931 0.00001 0.00000 0.00131 0.00131 -3.08800 D14 1.04816 0.00000 0.00000 0.00133 0.00133 1.04949 D15 -0.94501 0.00000 0.00000 0.00131 0.00131 -0.94370 D16 -0.91011 0.00000 0.00000 0.00115 0.00115 -0.90896 D17 -3.05583 0.00000 0.00000 0.00117 0.00117 -3.05466 D18 1.23419 0.00000 0.00000 0.00114 0.00114 1.23533 D19 -0.87228 0.00000 0.00000 0.00107 0.00107 -0.87121 D20 0.00040 0.00000 0.00000 -0.00028 -0.00028 0.00013 D21 -2.96232 0.00000 0.00000 -0.00019 -0.00019 -2.96251 D22 2.96279 0.00000 0.00000 -0.00009 -0.00009 2.96270 D23 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D24 -2.97136 0.00000 0.00000 -0.00028 -0.00028 -2.97164 D25 0.58391 0.00000 0.00000 0.00033 0.00033 0.58424 D26 -1.04017 -0.00001 0.00000 -0.00053 -0.00053 -1.04070 D27 -0.01184 0.00000 0.00000 -0.00037 -0.00037 -0.01221 D28 -2.73976 0.00000 0.00000 0.00024 0.00024 -2.73952 D29 1.91934 0.00000 0.00000 -0.00062 -0.00062 1.91872 D30 -2.14159 0.00001 0.00000 -0.00046 -0.00046 -2.14205 D31 1.38495 0.00001 0.00000 0.00009 0.00009 1.38505 D32 -1.23667 0.00000 0.00000 0.00110 0.00110 -1.23557 D33 3.05313 0.00000 0.00000 0.00123 0.00123 3.05436 D34 0.90733 0.00000 0.00000 0.00140 0.00140 0.90872 D35 0.94253 0.00000 0.00000 0.00094 0.00094 0.94347 D36 -1.05085 0.00000 0.00000 0.00107 0.00107 -1.04978 D37 3.08653 0.00000 0.00000 0.00124 0.00124 3.08777 D38 -2.15444 0.00001 0.00000 0.00134 0.00134 -2.15310 D39 0.00157 0.00000 0.00000 -0.00143 -0.00143 0.00014 D40 1.78251 -0.00001 0.00000 -0.00168 -0.00168 1.78082 D41 -1.78718 -0.00001 0.00000 -0.00117 -0.00117 -1.78835 D42 -0.45554 0.00000 0.00000 -0.00108 -0.00108 -0.45662 D43 1.32539 -0.00001 0.00000 -0.00133 -0.00133 1.32406 D44 -2.24429 0.00000 0.00000 -0.00082 -0.00082 -2.24511 D45 1.78871 0.00001 0.00000 -0.00016 -0.00016 1.78855 D46 -2.71354 0.00000 0.00000 -0.00041 -0.00041 -2.71395 D47 -0.00004 0.00001 0.00000 0.00010 0.00010 0.00007 D48 -1.77935 0.00001 0.00000 -0.00090 -0.00090 -1.78026 D49 0.00158 0.00000 0.00000 -0.00116 -0.00116 0.00043 D50 2.71508 0.00000 0.00000 -0.00064 -0.00064 2.71444 D51 0.39926 0.00000 0.00000 -0.00045 -0.00045 0.39881 D52 -1.57504 0.00000 0.00000 -0.00032 -0.00032 -1.57536 D53 1.96890 0.00000 0.00000 -0.00082 -0.00082 1.96808 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002331 0.001800 NO RMS Displacement 0.000654 0.001200 YES Predicted change in Energy=-1.164529D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.994033 1.001347 -0.023038 2 1 0 -2.379769 1.259159 0.958384 3 1 0 -1.803060 -0.056618 -0.144680 4 6 0 -1.365987 1.932675 -0.824242 5 1 0 -0.674374 1.608367 -1.601338 6 6 0 -1.764566 3.286164 -0.804480 7 6 0 -2.790607 3.706705 0.016570 8 1 0 -3.204367 4.702176 -0.075056 9 1 0 -1.365242 3.954221 -1.567122 10 1 0 -2.967285 3.254718 0.987613 11 6 0 -4.365112 2.503735 -0.722585 12 1 0 -4.384388 3.087270 -1.635121 13 1 0 -5.011255 2.881680 0.059783 14 6 0 -3.974695 1.178432 -0.742064 15 1 0 -4.306920 0.489535 0.024430 16 1 0 -3.681822 0.702580 -1.670185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085564 0.000000 3 H 1.081923 1.811246 0.000000 4 C 1.379762 2.158503 2.147120 0.000000 5 H 2.144995 3.095560 2.483537 1.089670 0.000000 6 C 2.425633 2.755888 3.407493 1.411095 2.153718 7 C 2.820471 2.654484 3.894079 2.425631 3.391030 8 H 3.894066 3.688133 4.961313 3.407500 4.278090 9 H 3.391024 3.830249 4.278067 2.153722 2.445711 10 H 2.654490 2.080453 3.688150 2.755861 3.830219 11 C 2.892845 2.883784 3.667900 3.054701 3.898132 12 H 3.558607 3.753232 4.332285 3.331870 3.994058 13 H 3.556141 3.219437 4.355217 3.869121 4.815515 14 C 2.114564 2.332773 2.568699 2.716799 3.437341 15 H 2.369314 2.275632 2.568306 3.384078 4.134041 16 H 2.377181 2.985716 2.536394 2.755331 3.141645 6 7 8 9 10 6 C 0.000000 7 C 1.379760 0.000000 8 H 2.147132 1.081922 0.000000 9 H 1.089671 2.144997 2.483562 0.000000 10 H 2.158500 1.085556 1.811245 3.095565 0.000000 11 C 2.716937 2.114841 2.569001 3.437496 2.332953 12 H 2.755538 2.377376 2.536567 3.141890 2.985791 13 H 3.384014 2.369349 2.568508 4.134076 2.275486 14 C 3.054685 2.893052 3.668116 3.898073 2.884028 15 H 3.869340 3.556606 4.355670 4.815657 3.220028 16 H 3.331700 3.558676 4.332340 3.993787 3.753380 11 12 13 14 15 11 C 0.000000 12 H 1.083331 0.000000 13 H 1.082794 1.818772 0.000000 14 C 1.381749 2.146872 2.149062 0.000000 15 H 2.149050 3.083559 2.493932 1.082805 0.000000 16 H 2.146856 2.486277 3.083612 1.083337 1.818751 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 0.378714 -1.410397 0.509762 2 1 0 0.063481 -1.040156 1.480328 3 1 0 0.264408 -2.480755 0.401015 4 6 0 1.259768 -0.706300 -0.285054 5 1 0 1.845623 -1.224013 -1.044085 6 6 0 1.260637 0.704795 -0.285142 7 6 0 0.380551 1.410074 0.509696 8 1 0 0.267532 2.480557 0.400851 9 1 0 1.847077 1.221697 -1.044274 10 1 0 0.064896 1.040297 1.480294 11 6 0 -1.456089 0.691681 -0.253991 12 1 0 -1.292158 1.243901 -1.171479 13 1 0 -1.983250 1.248036 0.510871 14 6 0 -1.456805 -0.690068 -0.254031 15 1 0 -1.984883 -1.245895 0.510597 16 1 0 -1.293381 -1.242376 -1.171564 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992031 3.8662622 2.4557136 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 144.0475032923 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 1\TS_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000058 -0.000059 -0.000943 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860184428 A.U. after 11 cycles NFock= 10 Conv=0.52D-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 -0.000015668 -0.000013014 0.000014495 2 1 -0.000000800 -0.000001421 0.000001088 3 1 -0.000000244 -0.000001368 -0.000000253 4 6 0.000011682 0.000010021 -0.000017232 5 1 0.000000456 0.000000191 0.000000042 6 6 0.000006869 0.000002417 -0.000004852 7 6 -0.000012333 0.000000204 0.000002498 8 1 -0.000002083 -0.000003139 -0.000001951 9 1 0.000000824 -0.000000165 0.000000390 10 1 -0.000004987 -0.000001212 -0.000000869 11 6 0.000005913 0.000028262 0.000007095 12 1 0.000002841 0.000001377 0.000002559 13 1 -0.000001995 -0.000001164 -0.000001180 14 6 0.000004603 -0.000023226 -0.000003568 15 1 0.000008577 0.000003104 0.000004049 16 1 -0.000003654 -0.000000867 -0.000002315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028262 RMS 0.000007965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023639 RMS 0.000003647 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05783 0.00134 0.00590 0.00666 0.00873 Eigenvalues --- 0.01097 0.01432 0.01640 0.01700 0.01878 Eigenvalues --- 0.01932 0.02280 0.02431 0.02521 0.02761 Eigenvalues --- 0.02903 0.03397 0.03840 0.04265 0.04307 Eigenvalues --- 0.04847 0.05444 0.06079 0.06477 0.08249 Eigenvalues --- 0.10734 0.10978 0.12023 0.22259 0.22730 Eigenvalues --- 0.24590 0.24968 0.26386 0.27019 0.27116 Eigenvalues --- 0.27320 0.27463 0.27677 0.39336 0.61328 Eigenvalues --- 0.63464 0.70737 Eigenvectors required to have negative eigenvalues: R4 R12 D46 D25 D5 1 -0.53925 -0.46999 0.19431 0.18786 -0.17847 D28 A19 D50 D4 D40 1 0.17359 -0.16997 -0.16770 -0.15866 0.12375 RFO step: Lambda0=1.860228509D-09 Lambda=-1.01911948D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009716 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05142 0.00000 0.00000 -0.00001 -0.00001 2.05141 R2 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R3 2.60737 0.00002 0.00000 0.00000 0.00000 2.60738 R4 3.99595 0.00000 0.00000 0.00026 0.00026 3.99621 R5 4.30032 0.00000 0.00000 -0.00040 -0.00040 4.29993 R6 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R7 2.66658 0.00001 0.00000 0.00003 0.00003 2.66661 R8 2.60737 0.00001 0.00000 0.00000 0.00000 2.60737 R9 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R10 2.04454 0.00000 0.00000 0.00000 0.00000 2.04453 R11 2.05140 0.00000 0.00000 0.00001 0.00001 2.05141 R12 3.99647 -0.00001 0.00000 -0.00018 -0.00018 3.99629 R13 4.40864 0.00000 0.00000 -0.00017 -0.00017 4.40847 R14 4.30005 0.00000 0.00000 0.00000 0.00000 4.30005 R15 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R16 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 R17 2.61113 0.00002 0.00000 0.00001 0.00001 2.61114 R18 2.04620 0.00000 0.00000 -0.00001 -0.00001 2.04619 R19 2.04721 0.00000 0.00000 -0.00001 -0.00001 2.04720 A1 1.97861 0.00000 0.00000 -0.00001 -0.00001 1.97860 A2 2.12517 0.00000 0.00000 0.00005 0.00005 2.12522 A3 1.52548 0.00000 0.00000 -0.00008 -0.00008 1.52539 A4 2.11112 0.00000 0.00000 -0.00001 -0.00001 2.11111 A5 1.78134 0.00000 0.00000 0.00003 0.00003 1.78138 A6 1.74404 0.00000 0.00000 -0.00002 -0.00002 1.74402 A7 1.41978 0.00000 0.00000 0.00016 0.00016 1.41994 A8 2.09685 0.00000 0.00000 0.00000 0.00000 2.09685 A9 2.10683 0.00000 0.00000 0.00001 0.00001 2.10685 A10 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06545 A11 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A12 2.06547 0.00000 0.00000 -0.00001 -0.00001 2.06545 A13 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A14 2.11114 0.00000 0.00000 -0.00001 -0.00001 2.11113 A15 2.12518 0.00000 0.00000 0.00002 0.00002 2.12520 A16 1.74395 0.00000 0.00000 0.00006 0.00006 1.74400 A17 1.97861 0.00000 0.00000 0.00000 0.00000 1.97862 A18 1.78140 0.00000 0.00000 -0.00008 -0.00008 1.78132 A19 1.41994 0.00000 0.00000 -0.00003 -0.00003 1.41991 A20 1.57205 0.00000 0.00000 0.00002 0.00002 1.57207 A21 1.56399 0.00000 0.00000 0.00006 0.00006 1.56405 A22 1.91787 0.00000 0.00000 0.00001 0.00001 1.91788 A23 2.04290 0.00000 0.00000 0.00005 0.00005 2.04294 A24 1.72115 0.00000 0.00000 -0.00004 -0.00004 1.72112 A25 1.99325 0.00000 0.00000 -0.00002 -0.00002 1.99323 A26 2.10574 0.00000 0.00000 0.00000 0.00000 2.10575 A27 2.11015 0.00000 0.00000 -0.00002 -0.00002 2.11013 A28 1.91792 0.00000 0.00000 0.00000 0.00000 1.91792 A29 1.56420 0.00000 0.00000 -0.00015 -0.00015 1.56405 A30 1.57210 0.00000 0.00000 0.00000 0.00000 1.57210 A31 2.11012 0.00000 0.00000 0.00000 0.00000 2.11012 A32 2.10571 0.00000 0.00000 0.00002 0.00002 2.10573 A33 1.99319 0.00000 0.00000 0.00004 0.00004 1.99323 A34 1.38525 0.00000 0.00000 0.00022 0.00022 1.38547 D1 -1.38493 0.00000 0.00000 -0.00005 -0.00005 -1.38498 D2 2.14228 0.00000 0.00000 -0.00012 -0.00012 2.14216 D3 0.39571 0.00000 0.00000 -0.00005 -0.00005 0.39565 D4 2.73946 0.00000 0.00000 0.00001 0.00001 2.73946 D5 -0.58436 0.00000 0.00000 0.00004 0.00004 -0.58432 D6 0.01228 0.00000 0.00000 -0.00007 -0.00007 0.01220 D7 2.97164 0.00000 0.00000 -0.00004 -0.00004 2.97160 D8 -1.91865 0.00000 0.00000 -0.00009 -0.00009 -1.91874 D9 1.04072 0.00000 0.00000 -0.00006 -0.00006 1.04066 D10 1.21693 0.00000 0.00000 0.00019 0.00019 1.21712 D11 -0.92877 0.00000 0.00000 0.00025 0.00025 -0.92852 D12 -2.92196 0.00000 0.00000 0.00021 0.00021 -2.92175 D13 -3.08800 0.00000 0.00000 0.00016 0.00016 -3.08783 D14 1.04949 0.00000 0.00000 0.00022 0.00022 1.04971 D15 -0.94370 0.00000 0.00000 0.00018 0.00018 -0.94352 D16 -0.90896 0.00000 0.00000 0.00015 0.00015 -0.90881 D17 -3.05466 0.00000 0.00000 0.00021 0.00021 -3.05445 D18 1.23533 0.00000 0.00000 0.00017 0.00017 1.23551 D19 -0.87121 0.00000 0.00000 0.00012 0.00012 -0.87109 D20 0.00013 0.00000 0.00000 -0.00008 -0.00008 0.00004 D21 -2.96251 0.00000 0.00000 -0.00006 -0.00006 -2.96257 D22 2.96270 0.00000 0.00000 -0.00005 -0.00005 2.96265 D23 0.00007 0.00000 0.00000 -0.00002 -0.00002 0.00004 D24 -2.97164 0.00000 0.00000 0.00006 0.00006 -2.97158 D25 0.58424 0.00000 0.00000 0.00003 0.00003 0.58427 D26 -1.04070 0.00000 0.00000 0.00000 0.00000 -1.04071 D27 -0.01221 0.00000 0.00000 0.00003 0.00003 -0.01218 D28 -2.73952 0.00000 0.00000 0.00000 0.00000 -2.73952 D29 1.91872 0.00000 0.00000 -0.00003 -0.00003 1.91869 D30 -2.14205 0.00000 0.00000 -0.00010 -0.00010 -2.14214 D31 1.38505 0.00000 0.00000 -0.00012 -0.00012 1.38493 D32 -1.23557 0.00000 0.00000 0.00009 0.00009 -1.23549 D33 3.05436 0.00000 0.00000 0.00010 0.00010 3.05446 D34 0.90872 0.00000 0.00000 0.00010 0.00010 0.90882 D35 0.94347 0.00000 0.00000 0.00007 0.00007 0.94354 D36 -1.04978 0.00000 0.00000 0.00009 0.00009 -1.04969 D37 3.08777 0.00000 0.00000 0.00008 0.00008 3.08785 D38 -2.15310 0.00000 0.00000 0.00006 0.00006 -2.15304 D39 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D40 1.78082 0.00000 0.00000 -0.00033 -0.00033 1.78049 D41 -1.78835 0.00000 0.00000 -0.00015 -0.00015 -1.78850 D42 -0.45662 0.00000 0.00000 -0.00015 -0.00015 -0.45677 D43 1.32406 0.00000 0.00000 -0.00033 -0.00033 1.32372 D44 -2.24511 0.00000 0.00000 -0.00016 -0.00016 -2.24527 D45 1.78855 0.00000 0.00000 -0.00011 -0.00011 1.78844 D46 -2.71395 0.00000 0.00000 -0.00030 -0.00030 -2.71425 D47 0.00007 0.00000 0.00000 -0.00012 -0.00012 -0.00006 D48 -1.78026 0.00000 0.00000 -0.00021 -0.00021 -1.78047 D49 0.00043 0.00000 0.00000 -0.00040 -0.00040 0.00002 D50 2.71444 0.00000 0.00000 -0.00022 -0.00022 2.71422 D51 0.39881 0.00000 0.00000 -0.00006 -0.00006 0.39875 D52 -1.57536 0.00000 0.00000 0.00003 0.00003 -1.57533 D53 1.96808 0.00000 0.00000 -0.00013 -0.00013 1.96795 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000397 0.001800 YES RMS Displacement 0.000097 0.001200 YES Predicted change in Energy=-4.165469D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3798 -DE/DX = 0.0 ! ! R4 R(1,14) 2.1146 -DE/DX = 0.0 ! ! R5 R(2,15) 2.2756 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R7 R(4,6) 1.4111 -DE/DX = 0.0 ! ! R8 R(6,7) 1.3798 -DE/DX = 0.0 ! ! R9 R(6,9) 1.0897 -DE/DX = 0.0 ! ! R10 R(7,8) 1.0819 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0856 -DE/DX = 0.0 ! ! R12 R(7,11) 2.1148 -DE/DX = 0.0 ! ! R13 R(10,11) 2.333 -DE/DX = 0.0 ! ! R14 R(10,13) 2.2755 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0833 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0828 -DE/DX = 0.0 ! ! R17 R(11,14) 1.3817 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0828 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3657 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7634 -DE/DX = 0.0 ! ! A3 A(2,1,14) 87.4033 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.9581 -DE/DX = 0.0 ! ! A5 A(3,1,14) 102.0635 -DE/DX = 0.0 ! ! A6 A(4,1,14) 99.9263 -DE/DX = 0.0 ! ! A7 A(1,2,15) 81.3473 -DE/DX = 0.0 ! ! A8 A(1,4,5) 120.1408 -DE/DX = 0.0 ! ! A9 A(1,4,6) 120.7126 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.3421 -DE/DX = 0.0 ! ! A11 A(4,6,7) 120.7126 -DE/DX = 0.0 ! ! A12 A(4,6,9) 118.3424 -DE/DX = 0.0 ! ! A13 A(7,6,9) 120.141 -DE/DX = 0.0 ! ! A14 A(6,7,8) 120.9595 -DE/DX = 0.0 ! ! A15 A(6,7,10) 121.7639 -DE/DX = 0.0 ! ! A16 A(6,7,11) 99.9208 -DE/DX = 0.0 ! ! A17 A(8,7,10) 113.3662 -DE/DX = 0.0 ! ! A18 A(8,7,11) 102.0668 -DE/DX = 0.0 ! ! A19 A(7,10,13) 81.3566 -DE/DX = 0.0 ! ! A20 A(7,11,12) 90.072 -DE/DX = 0.0 ! ! A21 A(7,11,13) 89.6099 -DE/DX = 0.0 ! ! A22 A(7,11,14) 109.8861 -DE/DX = 0.0 ! ! A23 A(10,11,12) 117.0493 -DE/DX = 0.0 ! ! A24 A(10,11,14) 98.6148 -DE/DX = 0.0 ! ! A25 A(12,11,13) 114.2048 -DE/DX = 0.0 ! ! A26 A(12,11,14) 120.6503 -DE/DX = 0.0 ! ! A27 A(13,11,14) 120.9028 -DE/DX = 0.0 ! ! A28 A(1,14,11) 109.8885 -DE/DX = 0.0 ! ! A29 A(1,14,15) 89.6222 -DE/DX = 0.0 ! ! A30 A(1,14,16) 90.0749 -DE/DX = 0.0 ! ! A31 A(11,14,15) 120.9008 -DE/DX = 0.0 ! ! A32 A(11,14,16) 120.6483 -DE/DX = 0.0 ! ! A33 A(15,14,16) 114.2015 -DE/DX = 0.0 ! ! A34 A(2,15,14) 79.3692 -DE/DX = 0.0 ! ! D1 D(3,1,2,15) -79.3509 -DE/DX = 0.0 ! ! D2 D(4,1,2,15) 122.7436 -DE/DX = 0.0 ! ! D3 D(14,1,2,15) 22.6722 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) 156.9594 -DE/DX = 0.0 ! ! D5 D(2,1,4,6) -33.4814 -DE/DX = 0.0 ! ! D6 D(3,1,4,5) 0.7033 -DE/DX = 0.0 ! ! D7 D(3,1,4,6) 170.2625 -DE/DX = 0.0 ! ! D8 D(14,1,4,5) -109.9306 -DE/DX = 0.0 ! ! D9 D(14,1,4,6) 59.6286 -DE/DX = 0.0 ! ! D10 D(2,1,14,11) 69.7251 -DE/DX = 0.0 ! ! D11 D(2,1,14,15) -53.2144 -DE/DX = 0.0 ! ! D12 D(2,1,14,16) -167.4159 -DE/DX = 0.0 ! ! D13 D(3,1,14,11) -176.9291 -DE/DX = 0.0 ! ! D14 D(3,1,14,15) 60.1314 -DE/DX = 0.0 ! ! D15 D(3,1,14,16) -54.0701 -DE/DX = 0.0 ! ! D16 D(4,1,14,11) -52.0796 -DE/DX = 0.0 ! ! D17 D(4,1,14,15) -175.0191 -DE/DX = 0.0 ! ! D18 D(4,1,14,16) 70.7794 -DE/DX = 0.0 ! ! D19 D(1,2,15,14) -49.9164 -DE/DX = 0.0 ! ! D20 D(1,4,6,7) 0.0072 -DE/DX = 0.0 ! ! D21 D(1,4,6,9) -169.7394 -DE/DX = 0.0 ! ! D22 D(5,4,6,7) 169.7503 -DE/DX = 0.0 ! ! D23 D(5,4,6,9) 0.0037 -DE/DX = 0.0 ! ! D24 D(4,6,7,8) -170.2626 -DE/DX = 0.0 ! ! D25 D(4,6,7,10) 33.4744 -DE/DX = 0.0 ! ! D26 D(4,6,7,11) -59.628 -DE/DX = 0.0 ! ! D27 D(9,6,7,8) -0.6998 -DE/DX = 0.0 ! ! D28 D(9,6,7,10) -156.9629 -DE/DX = 0.0 ! ! D29 D(9,6,7,11) 109.9348 -DE/DX = 0.0 ! ! D30 D(6,7,10,13) -122.7304 -DE/DX = 0.0 ! ! D31 D(8,7,10,13) 79.3575 -DE/DX = 0.0 ! ! D32 D(6,7,11,12) -70.7932 -DE/DX = 0.0 ! ! D33 D(6,7,11,13) 175.0019 -DE/DX = 0.0 ! ! D34 D(6,7,11,14) 52.0661 -DE/DX = 0.0 ! ! D35 D(8,7,11,12) 54.0569 -DE/DX = 0.0 ! ! D36 D(8,7,11,13) -60.148 -DE/DX = 0.0 ! ! D37 D(8,7,11,14) 176.9162 -DE/DX = 0.0 ! ! D38 D(7,10,11,13) -123.3635 -DE/DX = 0.0 ! ! D39 D(7,11,14,1) 0.0081 -DE/DX = 0.0 ! ! D40 D(7,11,14,15) 102.0337 -DE/DX = 0.0 ! ! D41 D(7,11,14,16) -102.4648 -DE/DX = 0.0 ! ! D42 D(10,11,14,1) -26.1626 -DE/DX = 0.0 ! ! D43 D(10,11,14,15) 75.863 -DE/DX = 0.0 ! ! D44 D(10,11,14,16) -128.6355 -DE/DX = 0.0 ! ! D45 D(12,11,14,1) 102.4766 -DE/DX = 0.0 ! ! D46 D(12,11,14,15) -155.4978 -DE/DX = 0.0 ! ! D47 D(12,11,14,16) 0.0037 -DE/DX = 0.0 ! ! D48 D(13,11,14,1) -102.0012 -DE/DX = 0.0 ! ! D49 D(13,11,14,15) 0.0244 -DE/DX = 0.0 ! ! D50 D(13,11,14,16) 155.5259 -DE/DX = 0.0 ! ! D51 D(1,14,15,2) 22.8502 -DE/DX = 0.0 ! ! D52 D(11,14,15,2) -90.2617 -DE/DX = 0.0 ! ! D53 D(16,14,15,2) 112.7626 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.994033 1.001347 -0.023038 2 1 0 -2.379769 1.259159 0.958384 3 1 0 -1.803060 -0.056618 -0.144680 4 6 0 -1.365987 1.932675 -0.824242 5 1 0 -0.674374 1.608367 -1.601338 6 6 0 -1.764566 3.286164 -0.804480 7 6 0 -2.790607 3.706705 0.016570 8 1 0 -3.204367 4.702176 -0.075056 9 1 0 -1.365242 3.954221 -1.567122 10 1 0 -2.967285 3.254718 0.987613 11 6 0 -4.365112 2.503735 -0.722585 12 1 0 -4.384388 3.087270 -1.635121 13 1 0 -5.011255 2.881680 0.059783 14 6 0 -3.974695 1.178432 -0.742064 15 1 0 -4.306920 0.489535 0.024430 16 1 0 -3.681822 0.702580 -1.670185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085564 0.000000 3 H 1.081923 1.811246 0.000000 4 C 1.379762 2.158503 2.147120 0.000000 5 H 2.144995 3.095560 2.483537 1.089670 0.000000 6 C 2.425633 2.755888 3.407493 1.411095 2.153718 7 C 2.820471 2.654484 3.894079 2.425631 3.391030 8 H 3.894066 3.688133 4.961313 3.407500 4.278090 9 H 3.391024 3.830249 4.278067 2.153722 2.445711 10 H 2.654490 2.080453 3.688150 2.755861 3.830219 11 C 2.892845 2.883784 3.667900 3.054701 3.898132 12 H 3.558607 3.753232 4.332285 3.331870 3.994058 13 H 3.556141 3.219437 4.355217 3.869121 4.815515 14 C 2.114564 2.332773 2.568699 2.716799 3.437341 15 H 2.369314 2.275632 2.568306 3.384078 4.134041 16 H 2.377181 2.985716 2.536394 2.755331 3.141645 6 7 8 9 10 6 C 0.000000 7 C 1.379760 0.000000 8 H 2.147132 1.081922 0.000000 9 H 1.089671 2.144997 2.483562 0.000000 10 H 2.158500 1.085556 1.811245 3.095565 0.000000 11 C 2.716937 2.114841 2.569001 3.437496 2.332953 12 H 2.755538 2.377376 2.536567 3.141890 2.985791 13 H 3.384014 2.369349 2.568508 4.134076 2.275486 14 C 3.054685 2.893052 3.668116 3.898073 2.884028 15 H 3.869340 3.556606 4.355670 4.815657 3.220028 16 H 3.331700 3.558676 4.332340 3.993787 3.753380 11 12 13 14 15 11 C 0.000000 12 H 1.083331 0.000000 13 H 1.082794 1.818772 0.000000 14 C 1.381749 2.146872 2.149062 0.000000 15 H 2.149050 3.083559 2.493932 1.082805 0.000000 16 H 2.146856 2.486277 3.083612 1.083337 1.818751 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 0.378714 -1.410397 0.509762 2 1 0 0.063481 -1.040156 1.480328 3 1 0 0.264408 -2.480755 0.401015 4 6 0 1.259768 -0.706300 -0.285054 5 1 0 1.845623 -1.224013 -1.044085 6 6 0 1.260637 0.704795 -0.285142 7 6 0 0.380551 1.410074 0.509696 8 1 0 0.267532 2.480557 0.400851 9 1 0 1.847077 1.221697 -1.044274 10 1 0 0.064896 1.040297 1.480294 11 6 0 -1.456089 0.691681 -0.253991 12 1 0 -1.292158 1.243901 -1.171479 13 1 0 -1.983250 1.248036 0.510871 14 6 0 -1.456805 -0.690068 -0.254031 15 1 0 -1.984883 -1.245895 0.510597 16 1 0 -1.293381 -1.242376 -1.171564 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992031 3.8662622 2.4557136 ********************************************************************** 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 -- -1.05767 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51235 Alpha occ. eigenvalues -- -0.50174 -0.46229 -0.46104 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05767 -0.95267 -0.92622 -0.80596 -0.75184 1 1 C 1S 0.34939 -0.08917 0.47059 0.36866 0.04136 2 1PX 0.04153 -0.11786 0.05606 -0.05853 0.16480 3 1PY 0.09843 -0.03974 -0.01117 -0.08490 0.02298 4 1PZ -0.05786 0.03544 -0.05757 0.12104 -0.05064 5 2 H 1S 0.16154 -0.00770 0.17523 0.23629 -0.03392 6 3 H 1S 0.12146 -0.01622 0.22681 0.21651 -0.00735 7 4 C 1S 0.42079 -0.30393 0.28790 -0.26964 0.18317 8 1PX -0.08915 -0.01592 -0.08323 -0.15001 0.01594 9 1PY 0.06857 -0.06948 -0.20459 -0.20384 -0.12115 10 1PZ 0.05900 -0.01160 0.06471 0.17740 0.00874 11 5 H 1S 0.13873 -0.12358 0.13522 -0.18307 0.11908 12 6 C 1S 0.42077 -0.30409 -0.28778 -0.26961 -0.18319 13 1PX -0.08921 -0.01578 0.08298 -0.14975 -0.01612 14 1PY -0.06847 0.06939 -0.20472 0.20406 -0.12112 15 1PZ 0.05901 -0.01164 -0.06470 0.17739 -0.00868 16 7 C 1S 0.34933 -0.08946 -0.47057 0.36869 -0.04132 17 1PX 0.04141 -0.11781 -0.05601 -0.05841 -0.16475 18 1PY -0.09849 0.03989 -0.01109 0.08498 0.02316 19 1PZ -0.05784 0.03549 0.05756 0.12103 0.05070 20 8 H 1S 0.12143 -0.01636 -0.22680 0.21652 0.00735 21 9 H 1S 0.13872 -0.12365 -0.13517 -0.18305 -0.11912 22 10 H 1S 0.16152 -0.00782 -0.17524 0.23630 0.03398 23 11 C 1S 0.27701 0.50615 -0.11952 -0.12802 0.40901 24 1PX 0.04589 -0.04493 -0.03284 0.05742 -0.03679 25 1PY -0.06289 -0.14402 -0.08509 0.08309 0.27846 26 1PZ 0.01255 -0.00511 -0.01092 0.06219 -0.00317 27 12 H 1S 0.11891 0.19661 -0.08214 -0.05943 0.27196 28 13 H 1S 0.11319 0.21066 -0.07939 -0.01906 0.28972 29 14 C 1S 0.27705 0.50622 0.11918 -0.12796 -0.40901 30 1PX 0.04597 -0.04478 0.03280 0.05734 0.03712 31 1PY 0.06282 0.14402 -0.08524 -0.08319 0.27842 32 1PZ 0.01256 -0.00510 0.01093 0.06220 0.00323 33 15 H 1S 0.11320 0.21071 0.07925 -0.01903 -0.28971 34 16 H 1S 0.11893 0.19665 0.08201 -0.05939 -0.27196 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51235 1 1 C 1S 0.23980 -0.06011 -0.00923 -0.00422 -0.02880 2 1PX -0.14997 -0.01527 -0.08315 -0.24094 0.00971 3 1PY -0.11905 0.34626 -0.09865 -0.04804 0.04874 4 1PZ 0.25305 0.15533 0.15883 0.30683 -0.14790 5 2 H 1S 0.24394 0.14804 0.10463 0.23685 -0.10538 6 3 H 1S 0.18741 -0.26315 0.05770 0.03529 -0.03369 7 4 C 1S -0.28061 -0.00136 0.02508 -0.01991 0.01974 8 1PX -0.07035 -0.13004 0.20769 0.18668 -0.14015 9 1PY 0.16670 0.29732 0.03787 0.28598 0.05542 10 1PZ 0.11740 0.23163 -0.13230 -0.16014 0.07073 11 5 H 1S -0.25962 -0.24391 0.13831 0.04722 -0.10217 12 6 C 1S 0.28061 -0.00139 0.02504 -0.01989 0.01981 13 1PX 0.07055 -0.13041 0.20761 0.18632 -0.14035 14 1PY 0.16657 -0.29715 -0.03817 -0.28622 -0.05524 15 1PZ -0.11741 0.23169 -0.13227 -0.16011 0.07096 16 7 C 1S -0.23981 -0.06009 -0.00920 -0.00422 -0.02874 17 1PX 0.14980 -0.01569 -0.08302 -0.24085 0.00973 18 1PY -0.11930 -0.34620 0.09877 0.04830 -0.04933 19 1PZ -0.25302 0.15538 0.15885 0.30687 -0.14773 20 8 H 1S -0.18744 -0.26312 0.05771 0.03524 -0.03409 21 9 H 1S 0.25961 -0.24394 0.13826 0.04723 -0.10230 22 10 H 1S -0.24392 0.14806 0.10465 0.23688 -0.10514 23 11 C 1S 0.14377 -0.01037 -0.00305 -0.02074 -0.02207 24 1PX -0.03178 0.00557 -0.20020 0.10995 -0.11542 25 1PY 0.09367 -0.09576 0.04473 0.19069 0.56147 26 1PZ -0.04966 0.13625 0.42618 -0.22202 0.02992 27 12 H 1S 0.12469 -0.11914 -0.24210 0.19873 0.17007 28 13 H 1S 0.07766 0.02114 0.28216 -0.07458 0.25522 29 14 C 1S -0.14378 -0.01031 -0.00304 -0.02074 -0.02210 30 1PX 0.03189 0.00565 -0.20030 0.10976 -0.11604 31 1PY 0.09362 0.09570 -0.04456 -0.19079 -0.56134 32 1PZ 0.04977 0.13624 0.42615 -0.22200 0.02981 33 15 H 1S -0.07763 0.02116 0.28217 -0.07458 0.25519 34 16 H 1S -0.12475 -0.11909 -0.24209 0.19871 0.17009 11 12 13 14 15 O O O O O Eigenvalues -- -0.50174 -0.46229 -0.46104 -0.44022 -0.42925 1 1 C 1S 0.05073 -0.00740 0.05262 -0.00576 0.01052 2 1PX 0.08775 0.31219 0.11605 -0.07412 0.10584 3 1PY 0.48466 0.04625 -0.01110 0.33000 -0.05684 4 1PZ 0.11750 0.22837 -0.29307 0.03751 -0.23678 5 2 H 1S 0.18663 0.09269 -0.19977 0.15862 -0.18445 6 3 H 1S -0.34735 -0.08532 0.05313 -0.26974 0.06247 7 4 C 1S 0.06367 0.02357 -0.06543 -0.04693 -0.02030 8 1PX -0.14289 0.28628 -0.24909 -0.04244 -0.14729 9 1PY 0.00422 -0.18515 0.02413 -0.38707 -0.00541 10 1PZ 0.20134 0.27477 0.20862 -0.19852 0.13738 11 5 H 1S -0.12701 0.05636 -0.27215 0.22263 -0.16182 12 6 C 1S -0.06366 0.02261 0.06573 -0.04699 0.02026 13 1PX 0.14268 0.28299 0.25324 -0.04224 0.14701 14 1PY 0.00390 0.18445 0.02668 0.38709 -0.00536 15 1PZ -0.20136 0.27758 -0.20474 -0.19830 -0.13775 16 7 C 1S -0.05076 -0.00666 -0.05273 -0.00571 -0.01050 17 1PX -0.08724 0.31367 -0.11153 -0.07433 -0.10612 18 1PY 0.48472 -0.04642 -0.01176 -0.32984 -0.05698 19 1PZ -0.11770 0.22413 0.29639 0.03722 0.23671 20 8 H 1S 0.34734 -0.08453 -0.05449 -0.26965 -0.06267 21 9 H 1S 0.12691 0.05254 0.27307 0.22234 0.16198 22 10 H 1S -0.18673 0.08982 0.20118 0.15837 0.18456 23 11 C 1S -0.02238 0.01005 -0.00101 -0.00358 -0.00034 24 1PX 0.00022 -0.30229 -0.12129 0.16840 0.15863 25 1PY -0.00319 0.03431 -0.00152 0.10857 -0.00103 26 1PZ -0.04542 -0.19160 0.26846 0.04936 -0.37572 27 12 H 1S 0.02456 0.09320 -0.19911 0.03125 0.27941 28 13 H 1S -0.03482 0.02340 0.20562 0.00893 -0.28241 29 14 C 1S 0.02234 0.01003 0.00116 -0.00356 0.00032 30 1PX -0.00031 -0.30417 0.11706 0.16837 -0.15849 31 1PY -0.00387 -0.03395 -0.00215 -0.10876 -0.00090 32 1PZ 0.04548 -0.18757 -0.27113 0.04920 0.37583 33 15 H 1S 0.03510 0.02657 -0.20524 0.00878 0.28239 34 16 H 1S -0.02436 0.09019 0.20043 0.03139 -0.27947 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03067 0.09826 1 1 C 1S 0.05723 -0.04487 -0.08130 -0.01830 0.04928 2 1PX -0.46760 0.03845 0.47971 -0.02973 -0.34799 3 1PY 0.16005 -0.03938 -0.14495 -0.00656 0.09843 4 1PZ -0.26468 -0.04069 0.28364 -0.02121 -0.17994 5 2 H 1S 0.00593 -0.09712 0.01210 -0.07276 -0.01733 6 3 H 1S -0.04126 0.00900 0.00710 -0.00186 0.02129 7 4 C 1S 0.00053 0.00637 -0.00427 0.01677 0.05368 8 1PX -0.20412 0.34324 -0.22915 0.34341 0.30368 9 1PY 0.03524 -0.02228 0.04748 -0.00944 -0.00307 10 1PZ -0.25201 0.29844 -0.20928 0.29231 0.29855 11 5 H 1S 0.05368 -0.00703 -0.03354 -0.01101 -0.00099 12 6 C 1S -0.00044 0.00637 -0.00424 -0.01677 -0.05367 13 1PX 0.20901 0.34038 -0.22862 -0.34390 -0.30370 14 1PY 0.03531 0.02140 -0.04721 -0.00914 -0.00271 15 1PZ 0.25620 0.29482 -0.20875 -0.29270 -0.29848 16 7 C 1S -0.05784 -0.04405 -0.08132 0.01812 -0.04925 17 1PX 0.46840 0.03195 0.47993 0.03071 0.34798 18 1PY 0.16006 0.03710 0.14442 -0.00630 0.09799 19 1PZ 0.26407 -0.04435 0.28359 0.02181 0.17985 20 8 H 1S 0.04138 0.00843 0.00709 0.00185 -0.02127 21 9 H 1S -0.05379 -0.00626 -0.03357 0.01095 0.00102 22 10 H 1S -0.00730 -0.09698 0.01196 0.07276 0.01734 23 11 C 1S 0.02608 0.07492 0.04543 -0.07005 0.05846 24 1PX -0.21465 0.47890 0.21471 -0.48699 0.34847 25 1PY 0.02353 0.09958 0.04211 -0.06997 0.05612 26 1PZ -0.10768 0.18649 0.09108 -0.19690 0.14644 27 12 H 1S 0.07585 0.02301 0.04271 0.03134 -0.00198 28 13 H 1S 0.05223 0.00969 0.04849 0.04308 0.00080 29 14 C 1S -0.02502 0.07533 0.04530 0.07020 -0.05852 30 1PX 0.22128 0.47564 0.21355 0.48727 -0.34846 31 1PY 0.02187 -0.10044 -0.04221 -0.07063 0.05653 32 1PZ 0.11030 0.18511 0.09067 0.19716 -0.14655 33 15 H 1S -0.05213 0.01047 0.04860 -0.04305 -0.00077 34 16 H 1S -0.07552 0.02399 0.04278 -0.03123 0.00193 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21010 0.21629 1 1 C 1S 0.03956 -0.14401 -0.02917 -0.01865 -0.14532 2 1PX 0.13020 -0.22026 -0.00105 -0.00920 -0.10958 3 1PY 0.22586 -0.08909 0.00204 -0.03990 -0.40396 4 1PZ -0.02706 0.31193 -0.00547 -0.01828 -0.07996 5 2 H 1S -0.07518 -0.20592 0.01946 0.03858 0.28612 6 3 H 1S 0.24694 0.04559 0.02666 -0.02817 -0.29829 7 4 C 1S 0.14338 0.07215 -0.00630 0.02401 0.24194 8 1PX 0.05753 -0.29674 0.00660 -0.00115 -0.07235 9 1PY 0.56919 -0.06202 -0.03700 -0.01727 -0.15060 10 1PZ -0.04742 0.29518 0.00633 0.00457 0.06970 11 5 H 1S 0.11076 0.31076 -0.01446 -0.02075 -0.16607 12 6 C 1S -0.14341 0.07212 0.00618 0.02408 0.24204 13 1PX -0.05678 -0.29660 -0.00662 -0.00117 -0.07225 14 1PY 0.56925 0.06249 -0.03707 0.01714 0.15079 15 1PZ 0.04733 0.29521 -0.00636 0.00457 0.06975 16 7 C 1S -0.03955 -0.14400 0.02923 -0.01860 -0.14539 17 1PX -0.12988 -0.22013 0.00110 -0.00917 -0.10919 18 1PY 0.22599 0.08941 0.00184 0.03991 0.40407 19 1PZ 0.02702 0.31191 0.00553 -0.01827 -0.07982 20 8 H 1S -0.24691 0.04555 -0.02650 -0.02821 -0.29822 21 9 H 1S -0.11078 0.31075 0.01454 -0.02072 -0.16609 22 10 H 1S 0.07519 -0.20589 -0.01961 0.03854 0.28599 23 11 C 1S -0.01088 0.00309 -0.20514 -0.02522 -0.01623 24 1PX -0.00022 0.01142 -0.06808 0.17200 -0.00046 25 1PY 0.02359 0.00186 0.62754 -0.02046 -0.01614 26 1PZ -0.00049 -0.00453 -0.02543 -0.39933 0.04760 27 12 H 1S -0.00329 -0.00747 -0.16612 -0.36596 0.06324 28 13 H 1S -0.00907 0.00537 -0.16606 0.41214 -0.02789 29 14 C 1S 0.01087 0.00309 0.20517 -0.02462 -0.01616 30 1PX 0.00025 0.01143 0.06826 0.17241 -0.00047 31 1PY 0.02360 -0.00186 0.62743 0.02213 0.01626 32 1PZ 0.00048 -0.00453 0.02665 -0.39928 0.04764 33 15 H 1S 0.00910 0.00537 0.16490 0.41270 -0.02791 34 16 H 1S 0.00328 -0.00746 0.16722 -0.36554 0.06327 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23496 0.23825 1 1 C 1S -0.21334 -0.16697 0.39969 0.00828 -0.18658 2 1PX -0.23203 0.01924 -0.04593 0.01077 0.05103 3 1PY -0.03859 -0.11581 -0.14267 -0.01533 0.36976 4 1PZ 0.34142 -0.15115 0.14482 0.01118 0.00787 5 2 H 1S -0.20146 0.31417 -0.32120 0.00305 0.02457 6 3 H 1S 0.14848 -0.00130 -0.38447 -0.00007 0.43425 7 4 C 1S 0.35221 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31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86250 12 6 C 1S 0.00000 1.10056 13 1PX 0.00000 0.00000 1.00958 14 1PY 0.00000 0.00000 0.00000 0.99305 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.05069 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.86250 22 10 H 1S 0.00000 0.85080 23 11 C 1S 0.00000 0.00000 1.11901 24 1PX 0.00000 0.00000 0.00000 1.02284 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02277 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11571 27 12 H 1S 0.00000 0.85614 28 13 H 1S 0.00000 0.00000 0.86255 29 14 C 1S 0.00000 0.00000 0.00000 1.11900 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02285 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 1PY 1.02274 32 1PZ 0.00000 1.11573 33 15 H 1S 0.00000 0.00000 0.86255 34 16 H 1S 0.00000 0.00000 0.00000 0.85615 Gross orbital populations: 1 1 1 C 1S 1.12397 2 1PX 0.98516 3 1PY 1.08813 4 1PZ 1.07115 5 2 H 1S 0.85080 6 3 H 1S 0.86534 7 4 C 1S 1.10056 8 1PX 1.00954 9 1PY 0.99313 10 1PZ 1.05072 11 5 H 1S 0.86250 12 6 C 1S 1.10056 13 1PX 1.00958 14 1PY 0.99305 15 1PZ 1.05069 16 7 C 1S 1.12397 17 1PX 0.98521 18 1PY 1.08812 19 1PZ 1.07116 20 8 H 1S 0.86534 21 9 H 1S 0.86250 22 10 H 1S 0.85080 23 11 C 1S 1.11901 24 1PX 1.02284 25 1PY 1.02277 26 1PZ 1.11571 27 12 H 1S 0.85614 28 13 H 1S 0.86255 29 14 C 1S 1.11900 30 1PX 1.02285 31 1PY 1.02274 32 1PZ 1.11573 33 15 H 1S 0.86255 34 16 H 1S 0.85615 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268405 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850796 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865344 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153941 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862495 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153878 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268466 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865339 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862498 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850796 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280325 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856143 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862554 0.000000 0.000000 0.000000 14 C 0.000000 4.280324 0.000000 0.000000 15 H 0.000000 0.000000 0.862551 0.000000 16 H 0.000000 0.000000 0.000000 0.856145 Mulliken charges: 1 1 C -0.268405 2 H 0.149204 3 H 0.134656 4 C -0.153941 5 H 0.137505 6 C -0.153878 7 C -0.268466 8 H 0.134661 9 H 0.137502 10 H 0.149204 11 C -0.280325 12 H 0.143857 13 H 0.137446 14 C -0.280324 15 H 0.137449 16 H 0.143855 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015455 4 C -0.016436 6 C -0.016377 7 C 0.015399 11 C 0.000978 14 C 0.000981 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5317 Y= 0.0002 Z= 0.1478 Tot= 0.5519 N-N= 1.440475032923D+02 E-N=-2.461449639726D+02 KE=-2.102709508968D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057666 -1.075212 2 O -0.952671 -0.971436 3 O -0.926216 -0.941260 4 O -0.805964 -0.818326 5 O -0.751840 -0.777568 6 O -0.656492 -0.680201 7 O -0.619264 -0.613091 8 O -0.588255 -0.586491 9 O -0.530474 -0.499586 10 O -0.512346 -0.489807 11 O -0.501743 -0.505149 12 O -0.462293 -0.453825 13 O -0.461044 -0.480584 14 O -0.440220 -0.447711 15 O -0.429247 -0.457707 16 O -0.327550 -0.360863 17 O -0.325328 -0.354729 18 V 0.017324 -0.260069 19 V 0.030666 -0.254564 20 V 0.098265 -0.218326 21 V 0.184949 -0.168039 22 V 0.193658 -0.188137 23 V 0.209700 -0.151705 24 V 0.210097 -0.237067 25 V 0.216294 -0.211593 26 V 0.218230 -0.178887 27 V 0.224920 -0.243713 28 V 0.229014 -0.244548 29 V 0.234957 -0.245856 30 V 0.238253 -0.189009 31 V 0.239729 -0.207082 32 V 0.244454 -0.201748 33 V 0.244616 -0.228606 34 V 0.249278 -0.209640 Total kinetic energy from orbitals=-2.102709508968D+01 1|1| IMPERIAL COLLEGE-CHWS-294|FTS|RPM6|ZDO|C6H10|MG5715|23-Jan-2018|0 ||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=u ltrafine pop=full gfprint||Title Card Required||0,1|C,-1.9940333527,1. 0013469303,-0.0230376636|H,-2.3797693905,1.2591588513,0.9583842875|H,- 1.8030598163,-0.0566177965,-0.1446800503|C,-1.3659866386,1.9326751094, -0.8242417087|H,-0.6743743564,1.6083667381,-1.6013376034|C,-1.76456554 64,3.2861640043,-0.8044800505|C,-2.7906068917,3.7067047734,0.016569818 8|H,-3.2043667761,4.7021758385,-0.0750559447|H,-1.3652416243,3.9542208 888,-1.5671220951|H,-2.9672854431,3.2547179391,0.9876129415|C,-4.36511 21849,2.5037347985,-0.7225849032|H,-4.3843877826,3.0872698809,-1.63512 0711|H,-5.0112554529,2.881679951,0.0597832619|C,-3.9746951594,1.178432 4841,-0.7420640233|H,-4.306919978,0.489534937,0.0244295675|H,-3.681822 0862,0.7025797518,-1.6701851233||Version=EM64W-G09RevD.01|State=1-A|HF =0.1128602|RMSD=5.222e-009|RMSF=7.965e-006|Dipole=-0.1993231,-0.059675 8,0.0620441|PG=C01 [X(C6H10)]||@ You can't act like a skunk without someone's getting wind of it. -- Lorene Workman Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 10:56:07 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: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 1\TS_opt_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.9940333527,1.0013469303,-0.0230376636 H,0,-2.3797693905,1.2591588513,0.9583842875 H,0,-1.8030598163,-0.0566177965,-0.1446800503 C,0,-1.3659866386,1.9326751094,-0.8242417087 H,0,-0.6743743564,1.6083667381,-1.6013376034 C,0,-1.7645655464,3.2861640043,-0.8044800505 C,0,-2.7906068917,3.7067047734,0.0165698188 H,0,-3.2043667761,4.7021758385,-0.0750559447 H,0,-1.3652416243,3.9542208888,-1.5671220951 H,0,-2.9672854431,3.2547179391,0.9876129415 C,0,-4.3651121849,2.5037347985,-0.7225849032 H,0,-4.3843877826,3.0872698809,-1.635120711 H,0,-5.0112554529,2.881679951,0.0597832619 C,0,-3.9746951594,1.1784324841,-0.7420640233 H,0,-4.306919978,0.489534937,0.0244295675 H,0,-3.6818220862,0.7025797518,-1.6701851233 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0819 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3798 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.1146 calculate D2E/DX2 analytically ! ! R5 R(2,15) 2.2756 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0897 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.4111 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.3798 calculate D2E/DX2 analytically ! ! R9 R(6,9) 1.0897 calculate D2E/DX2 analytically ! ! R10 R(7,8) 1.0819 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.0856 calculate D2E/DX2 analytically ! ! R12 R(7,11) 2.1148 calculate D2E/DX2 analytically ! ! R13 R(10,11) 2.333 calculate D2E/DX2 analytically ! ! R14 R(10,13) 2.2755 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0828 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.3817 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0828 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0833 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.3657 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.7634 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 87.4033 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.9581 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 102.0635 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 99.9263 calculate D2E/DX2 analytically ! ! A7 A(1,2,15) 81.3473 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 120.1408 calculate D2E/DX2 analytically ! ! A9 A(1,4,6) 120.7126 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 118.3421 calculate D2E/DX2 analytically ! ! A11 A(4,6,7) 120.7126 calculate D2E/DX2 analytically ! ! A12 A(4,6,9) 118.3424 calculate D2E/DX2 analytically ! ! A13 A(7,6,9) 120.141 calculate D2E/DX2 analytically ! ! A14 A(6,7,8) 120.9595 calculate D2E/DX2 analytically ! ! A15 A(6,7,10) 121.7639 calculate D2E/DX2 analytically ! ! A16 A(6,7,11) 99.9208 calculate D2E/DX2 analytically ! ! A17 A(8,7,10) 113.3662 calculate D2E/DX2 analytically ! ! A18 A(8,7,11) 102.0668 calculate D2E/DX2 analytically ! ! A19 A(7,10,13) 81.3566 calculate D2E/DX2 analytically ! ! A20 A(7,11,12) 90.072 calculate D2E/DX2 analytically ! ! A21 A(7,11,13) 89.6099 calculate D2E/DX2 analytically ! ! A22 A(7,11,14) 109.8861 calculate D2E/DX2 analytically ! ! A23 A(10,11,12) 117.0493 calculate D2E/DX2 analytically ! ! A24 A(10,11,14) 98.6148 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 114.2048 calculate D2E/DX2 analytically ! ! A26 A(12,11,14) 120.6503 calculate D2E/DX2 analytically ! ! A27 A(13,11,14) 120.9028 calculate D2E/DX2 analytically ! ! A28 A(1,14,11) 109.8885 calculate D2E/DX2 analytically ! ! A29 A(1,14,15) 89.6222 calculate D2E/DX2 analytically ! ! A30 A(1,14,16) 90.0749 calculate D2E/DX2 analytically ! ! A31 A(11,14,15) 120.9008 calculate D2E/DX2 analytically ! ! A32 A(11,14,16) 120.6483 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 114.2015 calculate D2E/DX2 analytically ! ! A34 A(2,15,14) 79.3692 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,15) -79.3509 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,15) 122.7436 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,15) 22.6722 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) 156.9594 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,6) -33.4814 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,5) 0.7033 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,6) 170.2625 calculate D2E/DX2 analytically ! ! D8 D(14,1,4,5) -109.9306 calculate D2E/DX2 analytically ! ! D9 D(14,1,4,6) 59.6286 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,11) 69.7251 calculate D2E/DX2 analytically ! ! D11 D(2,1,14,15) -53.2144 calculate D2E/DX2 analytically ! ! D12 D(2,1,14,16) -167.4159 calculate D2E/DX2 analytically ! ! D13 D(3,1,14,11) -176.9291 calculate D2E/DX2 analytically ! ! D14 D(3,1,14,15) 60.1314 calculate D2E/DX2 analytically ! ! D15 D(3,1,14,16) -54.0701 calculate D2E/DX2 analytically ! ! D16 D(4,1,14,11) -52.0796 calculate D2E/DX2 analytically ! ! D17 D(4,1,14,15) -175.0191 calculate D2E/DX2 analytically ! ! D18 D(4,1,14,16) 70.7794 calculate D2E/DX2 analytically ! ! D19 D(1,2,15,14) -49.9164 calculate D2E/DX2 analytically ! ! D20 D(1,4,6,7) 0.0072 calculate D2E/DX2 analytically ! ! D21 D(1,4,6,9) -169.7394 calculate D2E/DX2 analytically ! ! D22 D(5,4,6,7) 169.7503 calculate D2E/DX2 analytically ! ! D23 D(5,4,6,9) 0.0037 calculate D2E/DX2 analytically ! ! D24 D(4,6,7,8) -170.2626 calculate D2E/DX2 analytically ! ! D25 D(4,6,7,10) 33.4744 calculate D2E/DX2 analytically ! ! D26 D(4,6,7,11) -59.628 calculate D2E/DX2 analytically ! ! D27 D(9,6,7,8) -0.6998 calculate D2E/DX2 analytically ! ! D28 D(9,6,7,10) -156.9629 calculate D2E/DX2 analytically ! ! D29 D(9,6,7,11) 109.9348 calculate D2E/DX2 analytically ! ! D30 D(6,7,10,13) -122.7304 calculate D2E/DX2 analytically ! ! D31 D(8,7,10,13) 79.3575 calculate D2E/DX2 analytically ! ! D32 D(6,7,11,12) -70.7932 calculate D2E/DX2 analytically ! ! D33 D(6,7,11,13) 175.0019 calculate D2E/DX2 analytically ! ! D34 D(6,7,11,14) 52.0661 calculate D2E/DX2 analytically ! ! D35 D(8,7,11,12) 54.0569 calculate D2E/DX2 analytically ! ! D36 D(8,7,11,13) -60.148 calculate D2E/DX2 analytically ! ! D37 D(8,7,11,14) 176.9162 calculate D2E/DX2 analytically ! ! D38 D(7,10,11,13) -123.3635 calculate D2E/DX2 analytically ! ! D39 D(7,11,14,1) 0.0081 calculate D2E/DX2 analytically ! ! D40 D(7,11,14,15) 102.0337 calculate D2E/DX2 analytically ! ! D41 D(7,11,14,16) -102.4648 calculate D2E/DX2 analytically ! ! D42 D(10,11,14,1) -26.1626 calculate D2E/DX2 analytically ! ! D43 D(10,11,14,15) 75.863 calculate D2E/DX2 analytically ! ! D44 D(10,11,14,16) -128.6355 calculate D2E/DX2 analytically ! ! D45 D(12,11,14,1) 102.4766 calculate D2E/DX2 analytically ! ! D46 D(12,11,14,15) -155.4978 calculate D2E/DX2 analytically ! ! D47 D(12,11,14,16) 0.0037 calculate D2E/DX2 analytically ! ! D48 D(13,11,14,1) -102.0012 calculate D2E/DX2 analytically ! ! D49 D(13,11,14,15) 0.0244 calculate D2E/DX2 analytically ! ! D50 D(13,11,14,16) 155.5259 calculate D2E/DX2 analytically ! ! D51 D(1,14,15,2) 22.8502 calculate D2E/DX2 analytically ! ! D52 D(11,14,15,2) -90.2617 calculate D2E/DX2 analytically ! ! D53 D(16,14,15,2) 112.7626 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 -1.994033 1.001347 -0.023038 2 1 0 -2.379769 1.259159 0.958384 3 1 0 -1.803060 -0.056618 -0.144680 4 6 0 -1.365987 1.932675 -0.824242 5 1 0 -0.674374 1.608367 -1.601338 6 6 0 -1.764566 3.286164 -0.804480 7 6 0 -2.790607 3.706705 0.016570 8 1 0 -3.204367 4.702176 -0.075056 9 1 0 -1.365242 3.954221 -1.567122 10 1 0 -2.967285 3.254718 0.987613 11 6 0 -4.365112 2.503735 -0.722585 12 1 0 -4.384388 3.087270 -1.635121 13 1 0 -5.011255 2.881680 0.059783 14 6 0 -3.974695 1.178432 -0.742064 15 1 0 -4.306920 0.489535 0.024430 16 1 0 -3.681822 0.702580 -1.670185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085564 0.000000 3 H 1.081923 1.811246 0.000000 4 C 1.379762 2.158503 2.147120 0.000000 5 H 2.144995 3.095560 2.483537 1.089670 0.000000 6 C 2.425633 2.755888 3.407493 1.411095 2.153718 7 C 2.820471 2.654484 3.894079 2.425631 3.391030 8 H 3.894066 3.688133 4.961313 3.407500 4.278090 9 H 3.391024 3.830249 4.278067 2.153722 2.445711 10 H 2.654490 2.080453 3.688150 2.755861 3.830219 11 C 2.892845 2.883784 3.667900 3.054701 3.898132 12 H 3.558607 3.753232 4.332285 3.331870 3.994058 13 H 3.556141 3.219437 4.355217 3.869121 4.815515 14 C 2.114564 2.332773 2.568699 2.716799 3.437341 15 H 2.369314 2.275632 2.568306 3.384078 4.134041 16 H 2.377181 2.985716 2.536394 2.755331 3.141645 6 7 8 9 10 6 C 0.000000 7 C 1.379760 0.000000 8 H 2.147132 1.081922 0.000000 9 H 1.089671 2.144997 2.483562 0.000000 10 H 2.158500 1.085556 1.811245 3.095565 0.000000 11 C 2.716937 2.114841 2.569001 3.437496 2.332953 12 H 2.755538 2.377376 2.536567 3.141890 2.985791 13 H 3.384014 2.369349 2.568508 4.134076 2.275486 14 C 3.054685 2.893052 3.668116 3.898073 2.884028 15 H 3.869340 3.556606 4.355670 4.815657 3.220028 16 H 3.331700 3.558676 4.332340 3.993787 3.753380 11 12 13 14 15 11 C 0.000000 12 H 1.083331 0.000000 13 H 1.082794 1.818772 0.000000 14 C 1.381749 2.146872 2.149062 0.000000 15 H 2.149050 3.083559 2.493932 1.082805 0.000000 16 H 2.146856 2.486277 3.083612 1.083337 1.818751 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 0.378714 -1.410397 0.509762 2 1 0 0.063481 -1.040156 1.480328 3 1 0 0.264408 -2.480755 0.401015 4 6 0 1.259768 -0.706300 -0.285054 5 1 0 1.845623 -1.224013 -1.044085 6 6 0 1.260637 0.704795 -0.285142 7 6 0 0.380551 1.410074 0.509696 8 1 0 0.267532 2.480557 0.400851 9 1 0 1.847077 1.221697 -1.044274 10 1 0 0.064896 1.040297 1.480294 11 6 0 -1.456089 0.691681 -0.253991 12 1 0 -1.292158 1.243901 -1.171479 13 1 0 -1.983250 1.248036 0.510871 14 6 0 -1.456805 -0.690068 -0.254031 15 1 0 -1.984883 -1.245895 0.510597 16 1 0 -1.293381 -1.242376 -1.171564 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992031 3.8662622 2.4557136 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.715664952652 -2.665264112795 0.963310022159 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 0.119962212614 -1.965609498443 2.797413907114 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 0.499659532988 -4.687947031284 0.757808482641 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 2.380617301957 -1.334712657156 -0.538673804730 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 3.487722111687 -2.313048723732 -1.973035621637 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 2.382258821222 1.331869098632 -0.538839646028 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 16 - 19 0.719136505026 2.664653366264 0.963186680388 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 20 - 20 0.505561648926 4.687573723698 0.757499010325 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 3.490470442891 2.308673540728 -1.973391821543 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 0.122635276556 1.965876364337 2.797349879778 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 -2.751610192500 1.307087100122 -0.479972839240 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 H12 Shell 12 S 6 bf 27 - 27 -2.441824212681 2.350632298309 -2.213775143211 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 28 - 28 -3.747800233266 2.358445974934 0.965406723590 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 C14 Shell 14 SP 6 bf 29 - 32 -2.752961862799 -1.304040300852 -0.480048408079 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 H15 Shell 15 S 6 bf 33 - 33 -3.750884847753 -2.354401193013 0.964888393428 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 -2.444135085308 -2.347750420828 -2.213935837304 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 144.0475032923 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mg5715\Desktop\computational lab\exercise 1\TS_opt_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860184427 A.U. after 2 cycles NFock= 1 Conv=0.12D-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=3.98D-08 Max=1.86D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=5.21D-09 Max=6.88D-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 -- -1.05767 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51235 Alpha occ. eigenvalues -- -0.50174 -0.46229 -0.46104 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05767 -0.95267 -0.92622 -0.80596 -0.75184 1 1 C 1S 0.34939 -0.08917 0.47059 0.36866 0.04136 2 1PX 0.04153 -0.11786 0.05606 -0.05853 0.16480 3 1PY 0.09843 -0.03974 -0.01117 -0.08490 0.02298 4 1PZ -0.05786 0.03544 -0.05757 0.12104 -0.05064 5 2 H 1S 0.16154 -0.00770 0.17523 0.23629 -0.03392 6 3 H 1S 0.12146 -0.01622 0.22681 0.21651 -0.00735 7 4 C 1S 0.42079 -0.30393 0.28790 -0.26964 0.18317 8 1PX -0.08915 -0.01592 -0.08323 -0.15001 0.01594 9 1PY 0.06857 -0.06948 -0.20459 -0.20384 -0.12115 10 1PZ 0.05900 -0.01160 0.06471 0.17740 0.00874 11 5 H 1S 0.13873 -0.12358 0.13522 -0.18307 0.11908 12 6 C 1S 0.42077 -0.30409 -0.28778 -0.26961 -0.18319 13 1PX -0.08921 -0.01578 0.08298 -0.14975 -0.01612 14 1PY -0.06847 0.06939 -0.20472 0.20406 -0.12112 15 1PZ 0.05901 -0.01164 -0.06470 0.17739 -0.00868 16 7 C 1S 0.34933 -0.08946 -0.47057 0.36869 -0.04132 17 1PX 0.04141 -0.11781 -0.05601 -0.05841 -0.16475 18 1PY -0.09849 0.03989 -0.01109 0.08498 0.02316 19 1PZ -0.05784 0.03549 0.05756 0.12103 0.05070 20 8 H 1S 0.12143 -0.01636 -0.22680 0.21652 0.00735 21 9 H 1S 0.13872 -0.12365 -0.13517 -0.18305 -0.11912 22 10 H 1S 0.16152 -0.00782 -0.17524 0.23630 0.03398 23 11 C 1S 0.27701 0.50615 -0.11952 -0.12802 0.40901 24 1PX 0.04589 -0.04493 -0.03284 0.05742 -0.03679 25 1PY -0.06289 -0.14402 -0.08509 0.08309 0.27846 26 1PZ 0.01255 -0.00511 -0.01092 0.06219 -0.00317 27 12 H 1S 0.11891 0.19661 -0.08214 -0.05943 0.27196 28 13 H 1S 0.11319 0.21066 -0.07939 -0.01906 0.28972 29 14 C 1S 0.27705 0.50622 0.11918 -0.12796 -0.40901 30 1PX 0.04597 -0.04478 0.03280 0.05734 0.03712 31 1PY 0.06282 0.14402 -0.08524 -0.08319 0.27842 32 1PZ 0.01256 -0.00510 0.01093 0.06220 0.00323 33 15 H 1S 0.11320 0.21071 0.07925 -0.01903 -0.28971 34 16 H 1S 0.11893 0.19665 0.08201 -0.05939 -0.27196 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51235 1 1 C 1S 0.23980 -0.06011 -0.00923 -0.00422 -0.02880 2 1PX -0.14997 -0.01527 -0.08315 -0.24094 0.00971 3 1PY -0.11905 0.34626 -0.09865 -0.04804 0.04874 4 1PZ 0.25305 0.15533 0.15883 0.30683 -0.14790 5 2 H 1S 0.24394 0.14804 0.10463 0.23685 -0.10538 6 3 H 1S 0.18741 -0.26315 0.05770 0.03529 -0.03369 7 4 C 1S -0.28061 -0.00136 0.02508 -0.01991 0.01974 8 1PX -0.07035 -0.13004 0.20769 0.18668 -0.14015 9 1PY 0.16670 0.29732 0.03787 0.28598 0.05542 10 1PZ 0.11740 0.23163 -0.13230 -0.16014 0.07073 11 5 H 1S -0.25962 -0.24391 0.13831 0.04722 -0.10217 12 6 C 1S 0.28061 -0.00139 0.02504 -0.01989 0.01981 13 1PX 0.07055 -0.13041 0.20761 0.18632 -0.14035 14 1PY 0.16657 -0.29715 -0.03817 -0.28622 -0.05524 15 1PZ -0.11741 0.23169 -0.13227 -0.16011 0.07096 16 7 C 1S -0.23981 -0.06009 -0.00920 -0.00422 -0.02874 17 1PX 0.14980 -0.01569 -0.08302 -0.24085 0.00973 18 1PY -0.11930 -0.34620 0.09877 0.04830 -0.04933 19 1PZ -0.25302 0.15538 0.15885 0.30687 -0.14773 20 8 H 1S -0.18744 -0.26312 0.05771 0.03524 -0.03409 21 9 H 1S 0.25961 -0.24394 0.13826 0.04723 -0.10230 22 10 H 1S -0.24392 0.14806 0.10465 0.23688 -0.10514 23 11 C 1S 0.14377 -0.01037 -0.00305 -0.02074 -0.02207 24 1PX -0.03178 0.00557 -0.20020 0.10995 -0.11542 25 1PY 0.09367 -0.09576 0.04473 0.19069 0.56147 26 1PZ -0.04966 0.13625 0.42618 -0.22202 0.02992 27 12 H 1S 0.12469 -0.11914 -0.24210 0.19873 0.17007 28 13 H 1S 0.07766 0.02114 0.28216 -0.07458 0.25522 29 14 C 1S -0.14378 -0.01031 -0.00304 -0.02074 -0.02210 30 1PX 0.03189 0.00565 -0.20030 0.10976 -0.11604 31 1PY 0.09362 0.09570 -0.04456 -0.19079 -0.56134 32 1PZ 0.04977 0.13624 0.42615 -0.22200 0.02981 33 15 H 1S -0.07763 0.02116 0.28217 -0.07458 0.25519 34 16 H 1S -0.12475 -0.11909 -0.24209 0.19871 0.17009 11 12 13 14 15 O O O O O Eigenvalues -- -0.50174 -0.46229 -0.46104 -0.44022 -0.42925 1 1 C 1S 0.05073 -0.00740 0.05262 -0.00576 0.01052 2 1PX 0.08775 0.31219 0.11605 -0.07412 0.10584 3 1PY 0.48466 0.04625 -0.01110 0.33000 -0.05684 4 1PZ 0.11750 0.22837 -0.29307 0.03751 -0.23678 5 2 H 1S 0.18663 0.09269 -0.19977 0.15862 -0.18445 6 3 H 1S -0.34735 -0.08532 0.05313 -0.26974 0.06247 7 4 C 1S 0.06367 0.02357 -0.06543 -0.04693 -0.02030 8 1PX -0.14289 0.28628 -0.24909 -0.04244 -0.14729 9 1PY 0.00422 -0.18515 0.02413 -0.38707 -0.00541 10 1PZ 0.20134 0.27477 0.20862 -0.19852 0.13738 11 5 H 1S -0.12701 0.05636 -0.27215 0.22263 -0.16182 12 6 C 1S -0.06366 0.02261 0.06573 -0.04699 0.02026 13 1PX 0.14268 0.28299 0.25324 -0.04224 0.14701 14 1PY 0.00390 0.18445 0.02668 0.38709 -0.00536 15 1PZ -0.20136 0.27758 -0.20474 -0.19830 -0.13775 16 7 C 1S -0.05076 -0.00666 -0.05273 -0.00571 -0.01050 17 1PX -0.08724 0.31367 -0.11153 -0.07433 -0.10612 18 1PY 0.48472 -0.04642 -0.01176 -0.32984 -0.05698 19 1PZ -0.11770 0.22413 0.29639 0.03722 0.23671 20 8 H 1S 0.34734 -0.08453 -0.05449 -0.26965 -0.06267 21 9 H 1S 0.12691 0.05254 0.27307 0.22234 0.16198 22 10 H 1S -0.18673 0.08982 0.20118 0.15837 0.18456 23 11 C 1S -0.02238 0.01005 -0.00101 -0.00358 -0.00034 24 1PX 0.00022 -0.30229 -0.12129 0.16840 0.15863 25 1PY -0.00319 0.03431 -0.00152 0.10857 -0.00103 26 1PZ -0.04542 -0.19160 0.26846 0.04936 -0.37572 27 12 H 1S 0.02456 0.09320 -0.19911 0.03125 0.27941 28 13 H 1S -0.03482 0.02340 0.20562 0.00893 -0.28241 29 14 C 1S 0.02234 0.01003 0.00116 -0.00356 0.00032 30 1PX -0.00031 -0.30417 0.11706 0.16837 -0.15849 31 1PY -0.00387 -0.03395 -0.00215 -0.10876 -0.00090 32 1PZ 0.04548 -0.18757 -0.27113 0.04920 0.37583 33 15 H 1S 0.03510 0.02657 -0.20524 0.00878 0.28239 34 16 H 1S -0.02436 0.09019 0.20043 0.03139 -0.27947 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03067 0.09826 1 1 C 1S 0.05723 -0.04487 -0.08130 -0.01830 0.04928 2 1PX -0.46760 0.03845 0.47971 -0.02973 -0.34799 3 1PY 0.16005 -0.03938 -0.14495 -0.00656 0.09843 4 1PZ -0.26468 -0.04069 0.28364 -0.02121 -0.17994 5 2 H 1S 0.00593 -0.09712 0.01210 -0.07276 -0.01733 6 3 H 1S -0.04126 0.00900 0.00710 -0.00186 0.02129 7 4 C 1S 0.00053 0.00637 -0.00427 0.01677 0.05368 8 1PX -0.20412 0.34324 -0.22915 0.34341 0.30368 9 1PY 0.03524 -0.02228 0.04748 -0.00944 -0.00307 10 1PZ -0.25201 0.29844 -0.20928 0.29231 0.29855 11 5 H 1S 0.05368 -0.00703 -0.03354 -0.01101 -0.00099 12 6 C 1S -0.00044 0.00637 -0.00424 -0.01677 -0.05367 13 1PX 0.20901 0.34038 -0.22862 -0.34390 -0.30370 14 1PY 0.03531 0.02140 -0.04721 -0.00914 -0.00271 15 1PZ 0.25620 0.29482 -0.20875 -0.29270 -0.29848 16 7 C 1S -0.05784 -0.04405 -0.08132 0.01812 -0.04925 17 1PX 0.46840 0.03195 0.47993 0.03071 0.34798 18 1PY 0.16006 0.03710 0.14442 -0.00630 0.09799 19 1PZ 0.26407 -0.04435 0.28359 0.02181 0.17985 20 8 H 1S 0.04138 0.00843 0.00709 0.00185 -0.02127 21 9 H 1S -0.05379 -0.00626 -0.03357 0.01095 0.00102 22 10 H 1S -0.00730 -0.09698 0.01196 0.07276 0.01734 23 11 C 1S 0.02608 0.07492 0.04543 -0.07005 0.05846 24 1PX -0.21465 0.47890 0.21471 -0.48699 0.34847 25 1PY 0.02353 0.09958 0.04211 -0.06997 0.05612 26 1PZ -0.10768 0.18649 0.09108 -0.19690 0.14644 27 12 H 1S 0.07585 0.02301 0.04271 0.03134 -0.00198 28 13 H 1S 0.05223 0.00969 0.04849 0.04308 0.00080 29 14 C 1S -0.02502 0.07533 0.04530 0.07020 -0.05852 30 1PX 0.22128 0.47564 0.21355 0.48727 -0.34846 31 1PY 0.02187 -0.10044 -0.04221 -0.07063 0.05653 32 1PZ 0.11030 0.18511 0.09067 0.19716 -0.14655 33 15 H 1S -0.05213 0.01047 0.04860 -0.04305 -0.00077 34 16 H 1S -0.07552 0.02399 0.04278 -0.03123 0.00193 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21010 0.21629 1 1 C 1S 0.03956 -0.14401 -0.02917 -0.01865 -0.14532 2 1PX 0.13020 -0.22026 -0.00105 -0.00920 -0.10958 3 1PY 0.22586 -0.08909 0.00204 -0.03990 -0.40396 4 1PZ -0.02706 0.31193 -0.00547 -0.01828 -0.07996 5 2 H 1S -0.07518 -0.20592 0.01946 0.03858 0.28612 6 3 H 1S 0.24694 0.04559 0.02666 -0.02817 -0.29829 7 4 C 1S 0.14338 0.07215 -0.00630 0.02401 0.24194 8 1PX 0.05753 -0.29674 0.00660 -0.00115 -0.07235 9 1PY 0.56919 -0.06202 -0.03700 -0.01727 -0.15060 10 1PZ -0.04742 0.29518 0.00633 0.00457 0.06970 11 5 H 1S 0.11076 0.31076 -0.01446 -0.02075 -0.16607 12 6 C 1S -0.14341 0.07212 0.00618 0.02408 0.24204 13 1PX -0.05678 -0.29660 -0.00662 -0.00117 -0.07225 14 1PY 0.56925 0.06249 -0.03707 0.01714 0.15079 15 1PZ 0.04733 0.29521 -0.00636 0.00457 0.06975 16 7 C 1S -0.03955 -0.14400 0.02923 -0.01860 -0.14539 17 1PX -0.12988 -0.22013 0.00110 -0.00917 -0.10919 18 1PY 0.22599 0.08941 0.00184 0.03991 0.40407 19 1PZ 0.02702 0.31191 0.00553 -0.01827 -0.07982 20 8 H 1S -0.24691 0.04555 -0.02650 -0.02821 -0.29822 21 9 H 1S -0.11078 0.31075 0.01454 -0.02072 -0.16609 22 10 H 1S 0.07519 -0.20589 -0.01961 0.03854 0.28599 23 11 C 1S -0.01088 0.00309 -0.20514 -0.02522 -0.01623 24 1PX -0.00022 0.01142 -0.06808 0.17200 -0.00046 25 1PY 0.02359 0.00186 0.62754 -0.02046 -0.01614 26 1PZ -0.00049 -0.00453 -0.02543 -0.39933 0.04760 27 12 H 1S -0.00329 -0.00747 -0.16612 -0.36596 0.06324 28 13 H 1S -0.00907 0.00537 -0.16606 0.41214 -0.02789 29 14 C 1S 0.01087 0.00309 0.20517 -0.02462 -0.01616 30 1PX 0.00025 0.01143 0.06826 0.17241 -0.00047 31 1PY 0.02360 -0.00186 0.62743 0.02213 0.01626 32 1PZ 0.00048 -0.00453 0.02665 -0.39928 0.04764 33 15 H 1S 0.00910 0.00537 0.16490 0.41270 -0.02791 34 16 H 1S 0.00328 -0.00746 0.16722 -0.36554 0.06327 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23496 0.23825 1 1 C 1S -0.21334 -0.16697 0.39969 0.00828 -0.18658 2 1PX -0.23203 0.01924 -0.04593 0.01077 0.05103 3 1PY -0.03859 -0.11581 -0.14267 -0.01533 0.36976 4 1PZ 0.34142 -0.15115 0.14482 0.01118 0.00787 5 2 H 1S -0.20146 0.31417 -0.32120 0.00305 0.02457 6 3 H 1S 0.14848 -0.00130 -0.38447 -0.00007 0.43425 7 4 C 1S 0.35221 0.34031 -0.00617 0.07372 -0.15129 8 1PX -0.24869 0.13160 0.05837 0.04252 0.07850 9 1PY -0.03106 0.05523 0.03319 -0.00479 -0.28465 10 1PZ 0.17395 -0.15560 -0.08058 -0.07036 -0.10168 11 5 H 1S -0.04820 -0.39975 -0.05188 -0.11418 -0.11045 12 6 C 1S -0.35211 -0.34038 -0.00636 -0.07376 0.15159 13 1PX 0.24863 -0.13156 0.05825 -0.04253 -0.07877 14 1PY -0.03133 0.05536 -0.03316 -0.00476 -0.28431 15 1PZ -0.17396 0.15566 -0.08051 0.07037 0.10159 16 7 C 1S 0.21330 0.16683 0.39966 -0.00829 0.18660 17 1PX 0.23192 -0.01933 -0.04576 -0.01075 -0.05072 18 1PY -0.03875 -0.11583 0.14261 -0.01533 0.36977 19 1PZ -0.34149 0.15106 0.14485 -0.01120 -0.00766 20 8 H 1S -0.14861 0.00143 -0.38434 0.00010 -0.43421 21 9 H 1S 0.04810 0.39987 -0.05171 0.11423 0.11005 22 10 H 1S 0.20158 -0.31401 -0.32126 -0.00304 -0.02479 23 11 C 1S 0.00712 0.08893 0.09921 -0.47076 0.02687 24 1PX -0.01918 -0.03850 -0.02246 0.13200 0.00494 25 1PY -0.00767 -0.02376 0.06795 0.03104 -0.04024 26 1PZ -0.00277 0.01451 -0.01955 -0.06237 -0.02915 27 12 H 1S -0.00440 -0.03594 -0.10352 0.25295 -0.01893 28 13 H 1S -0.00308 -0.07161 -0.07825 0.40773 0.02318 29 14 C 1S -0.00713 -0.08896 0.09918 0.47082 -0.02681 30 1PX 0.01919 0.03850 -0.02255 -0.13203 -0.00499 31 1PY -0.00768 -0.02378 -0.06786 0.03114 -0.04029 32 1PZ 0.00276 -0.01451 -0.01958 0.06228 0.02913 33 15 H 1S 0.00310 0.07166 -0.07820 -0.40775 -0.02323 34 16 H 1S 0.00439 0.03595 -0.10348 -0.25305 0.01885 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24462 0.24928 1 1 C 1S 0.09234 0.00178 0.10174 0.31163 2 1PX 0.12656 0.00438 -0.04622 -0.02339 3 1PY -0.14313 0.02443 0.01116 0.08964 4 1PZ -0.22869 0.01077 0.05686 0.17357 5 2 H 1S 0.17197 -0.01673 -0.12828 -0.38432 6 3 H 1S -0.19897 0.02400 -0.06182 -0.10417 7 4 C 1S -0.29831 -0.01253 0.01766 0.06275 8 1PX -0.06790 0.01053 0.03849 0.19794 9 1PY 0.24337 -0.02382 -0.01485 -0.05220 10 1PZ 0.12817 -0.01418 -0.02860 -0.26128 11 5 H 1S 0.39639 -0.01126 -0.05130 -0.28375 12 6 C 1S -0.29811 0.01275 0.01747 -0.06273 13 1PX -0.06824 -0.01011 0.03856 -0.19800 14 1PY -0.24355 -0.02361 0.01506 -0.05192 15 1PZ 0.12825 0.01385 -0.02869 0.26132 16 7 C 1S 0.09248 -0.00059 0.10167 -0.31173 17 1PX 0.12668 -0.00491 -0.04616 0.02351 18 1PY 0.14331 0.02433 -0.01137 0.08961 19 1PZ -0.22876 -0.01010 0.05694 -0.17362 20 8 H 1S -0.19937 -0.02474 -0.06150 0.10423 21 9 H 1S 0.39641 0.01064 -0.05132 0.28375 22 10 H 1S 0.17202 0.01524 -0.12837 0.38443 23 11 C 1S -0.04503 -0.10971 -0.35860 0.06480 24 1PX 0.00375 -0.16370 0.05309 0.01038 25 1PY -0.03321 0.00375 -0.27303 0.01621 26 1PZ 0.00745 0.45148 0.04482 0.00110 27 12 H 1S 0.04559 0.42856 0.37176 -0.05674 28 13 H 1S 0.04081 -0.26915 0.33304 -0.05595 29 14 C 1S -0.04506 0.10549 -0.35982 -0.06472 30 1PX 0.00379 0.16435 0.05147 -0.01038 31 1PY 0.03317 0.00681 0.27285 0.01616 32 1PZ 0.00747 -0.45082 0.05019 -0.00109 33 15 H 1S 0.04081 0.27296 0.32978 0.05585 34 16 H 1S 0.04560 -0.42408 0.37672 0.05667 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX -0.03120 0.98516 3 1PY -0.03047 -0.00286 1.08813 4 1PZ 0.03545 -0.02436 0.04795 1.07115 5 2 H 1S 0.55215 -0.24654 0.30670 0.70773 0.85080 6 3 H 1S 0.55286 -0.07327 -0.80670 -0.10555 -0.00634 7 4 C 1S 0.29853 0.33418 0.25588 -0.27037 0.00167 8 1PX -0.36426 0.19594 -0.34425 0.51669 0.02994 9 1PY -0.23859 -0.30674 -0.06609 0.18045 0.00605 10 1PZ 0.25175 0.62772 0.12735 0.07681 0.00069 11 5 H 1S -0.01270 -0.01420 -0.00701 0.02011 0.07758 12 6 C 1S -0.00276 -0.00242 -0.01311 -0.00890 -0.01653 13 1PX -0.00709 0.00221 -0.01875 -0.01476 -0.03882 14 1PY 0.00748 0.02566 0.01552 -0.00068 0.01710 15 1PZ -0.01580 -0.02080 -0.00112 -0.01488 -0.03440 16 7 C 1S -0.03376 0.04136 -0.02948 0.01850 0.00452 17 1PX 0.04142 -0.22932 0.07240 -0.12799 -0.00088 18 1PY 0.02944 -0.07209 0.02696 -0.04450 -0.01641 19 1PZ 0.01851 -0.12789 0.04465 -0.11507 0.00242 20 8 H 1S 0.01343 -0.01321 0.00997 -0.00218 0.00060 21 9 H 1S 0.03982 0.05914 0.02664 -0.02001 0.00759 22 10 H 1S 0.00452 -0.00085 0.01641 0.00242 0.04884 23 11 C 1S -0.00427 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0.24245 0.01642 0.31148 16 7 C 1S 0.01343 -0.00276 -0.00709 -0.00748 -0.01580 17 1PX -0.01323 -0.00241 0.00220 -0.02564 -0.02080 18 1PY -0.00995 0.01311 0.01876 0.01553 0.00114 19 1PZ -0.00218 -0.00891 -0.01477 0.00070 -0.01488 20 8 H 1S 0.00219 0.04892 0.00313 0.06705 0.00971 21 9 H 1S -0.01274 -0.01954 -0.00767 -0.01994 -0.01000 22 10 H 1S 0.00060 -0.01653 -0.03883 -0.01706 -0.03440 23 11 C 1S 0.00903 -0.00625 0.03933 -0.00581 0.02949 24 1PX -0.00545 -0.01330 0.21623 -0.02334 0.17261 25 1PY -0.01367 -0.00011 0.02920 -0.00579 0.02453 26 1PZ -0.00215 -0.00548 0.08629 -0.01114 0.06742 27 12 H 1S -0.00233 0.00161 -0.00247 -0.00098 -0.00104 28 13 H 1S -0.00197 0.00203 -0.00865 0.00212 -0.00719 29 14 C 1S -0.00498 -0.00181 0.02102 -0.00430 0.02367 30 1PX -0.00256 -0.00221 -0.00771 -0.00047 -0.01323 31 1PY -0.00106 0.00068 -0.02387 0.00600 -0.02095 32 1PZ -0.00025 0.00571 0.00272 -0.00784 0.00324 33 15 H 1S 0.00681 0.00802 0.03161 -0.00797 0.03354 34 16 H 1S 0.00619 0.00072 0.02823 -0.00431 0.02078 11 12 13 14 15 11 5 H 1S 0.86250 12 6 C 1S -0.01954 1.10056 13 1PX -0.00765 0.05279 1.00958 14 1PY 0.01995 0.02896 0.02692 0.99305 15 1PZ -0.01000 -0.03462 -0.00526 -0.02303 1.05069 16 7 C 1S 0.03982 0.29853 -0.36393 0.23907 0.25178 17 1PX 0.05909 0.33382 0.19689 0.30647 0.62753 18 1PY -0.02672 -0.25632 0.34397 -0.06693 -0.12813 19 1PZ -0.02002 -0.27038 0.51645 -0.18111 0.07676 20 8 H 1S -0.01274 -0.01343 0.01604 -0.00253 -0.00266 21 9 H 1S -0.01510 0.56720 0.42571 0.37978 -0.56417 22 10 H 1S 0.00759 0.00167 0.02993 -0.00609 0.00069 23 11 C 1S 0.00346 -0.00181 0.02101 0.00428 0.02366 24 1PX 0.00330 -0.00221 -0.00768 0.00050 -0.01321 25 1PY 0.00006 -0.00068 0.02389 0.00597 0.02096 26 1PZ 0.00160 0.00571 0.00273 0.00784 0.00324 27 12 H 1S 0.00308 0.00072 0.02824 0.00427 0.02078 28 13 H 1S 0.00247 0.00801 0.03161 0.00793 0.03351 29 14 C 1S 0.00421 -0.00625 0.03935 0.00577 0.02949 30 1PX 0.02530 -0.01330 0.21614 0.02308 0.17248 31 1PY -0.00144 0.00013 -0.02945 -0.00578 -0.02473 32 1PZ 0.00861 -0.00548 0.08631 0.01105 0.06741 33 15 H 1S 0.00014 0.00204 -0.00866 -0.00211 -0.00720 34 16 H 1S 0.00670 0.00161 -0.00247 0.00099 -0.00104 16 17 18 19 20 16 7 C 1S 1.12397 17 1PX -0.03117 0.98521 18 1PY 0.03051 0.00299 1.08812 19 1PZ 0.03544 -0.02440 -0.04792 1.07116 20 8 H 1S 0.55287 -0.07231 0.80677 -0.10563 0.86534 21 9 H 1S -0.01270 -0.01419 0.00703 0.02011 -0.01991 22 10 H 1S 0.55216 -0.24690 -0.30634 0.70775 -0.00634 23 11 C 1S 0.01373 -0.10901 -0.04818 -0.06667 -0.00498 24 1PX 0.13453 -0.39998 -0.14886 -0.22199 -0.00257 25 1PY 0.01935 -0.08558 -0.01721 -0.04978 0.00106 26 1PZ 0.04804 -0.17385 -0.05786 -0.09425 -0.00025 27 12 H 1S 0.00666 -0.01389 -0.00270 -0.01079 0.00619 28 13 H 1S -0.00043 -0.02490 -0.00038 -0.01252 0.00681 29 14 C 1S -0.00427 -0.00869 0.00408 -0.01254 0.00903 30 1PX -0.03244 0.00868 0.00738 -0.01815 -0.00542 31 1PY 0.00094 0.02250 0.01016 0.01456 0.01366 32 1PZ -0.01398 0.00304 0.00281 -0.00979 -0.00214 33 15 H 1S 0.00897 -0.03443 -0.01416 -0.02080 -0.00197 34 16 H 1S 0.00882 -0.03342 -0.01339 -0.01841 -0.00233 21 22 23 24 25 21 9 H 1S 0.86250 22 10 H 1S 0.07758 0.85080 23 11 C 1S 0.00421 0.00531 1.11901 24 1PX 0.02531 0.02223 -0.01109 1.02284 25 1PY 0.00141 -0.00136 0.05838 -0.00965 1.02277 26 1PZ 0.00861 0.01235 -0.00607 -0.03902 -0.00813 27 12 H 1S 0.00669 0.00105 0.55445 0.14455 0.39648 28 13 H 1S 0.00015 0.00609 0.55473 -0.38360 0.39878 29 14 C 1S 0.00346 -0.00851 0.30558 0.07375 -0.49436 30 1PX 0.00329 -0.05381 0.07421 0.66159 0.05107 31 1PY -0.00007 0.00737 0.49429 -0.05250 -0.64642 32 1PZ 0.00161 -0.01924 0.03030 0.22478 0.01995 33 15 H 1S 0.00247 0.00585 -0.00971 -0.01903 0.01501 34 16 H 1S 0.00308 0.00253 -0.00744 -0.01684 0.01203 26 27 28 29 30 26 1PZ 1.11571 27 12 H 1S -0.69510 0.85614 28 13 H 1S 0.59521 -0.01059 0.86255 29 14 C 1S 0.03028 -0.00745 -0.00971 1.11900 30 1PX 0.22466 -0.01685 -0.01901 -0.01114 1.02285 31 1PY -0.02025 -0.01202 -0.01499 -0.05837 0.00966 32 1PZ 0.19353 0.00264 -0.01896 -0.00607 -0.03901 33 15 H 1S -0.01897 0.07691 -0.02606 0.55472 -0.38420 34 16 H 1S 0.00265 -0.02617 0.07692 0.55443 0.14416 31 32 33 34 31 1PY 1.02274 32 1PZ 0.00817 1.11573 33 15 H 1S -0.39840 0.59507 0.86255 34 16 H 1S -0.39656 -0.69515 -0.01058 0.85615 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.00000 0.98516 3 1PY 0.00000 0.00000 1.08813 4 1PZ 0.00000 0.00000 0.00000 1.07115 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85080 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.86534 7 4 C 1S 0.00000 1.10056 8 1PX 0.00000 0.00000 1.00954 9 1PY 0.00000 0.00000 0.00000 0.99313 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.05072 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86250 12 6 C 1S 0.00000 1.10056 13 1PX 0.00000 0.00000 1.00958 14 1PY 0.00000 0.00000 0.00000 0.99305 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.05069 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.12397 17 1PX 0.00000 0.98521 18 1PY 0.00000 0.00000 1.08812 19 1PZ 0.00000 0.00000 0.00000 1.07116 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86534 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.86250 22 10 H 1S 0.00000 0.85080 23 11 C 1S 0.00000 0.00000 1.11901 24 1PX 0.00000 0.00000 0.00000 1.02284 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02277 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11571 27 12 H 1S 0.00000 0.85614 28 13 H 1S 0.00000 0.00000 0.86255 29 14 C 1S 0.00000 0.00000 0.00000 1.11900 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02285 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 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 1PY 1.02274 32 1PZ 0.00000 1.11573 33 15 H 1S 0.00000 0.00000 0.86255 34 16 H 1S 0.00000 0.00000 0.00000 0.85615 Gross orbital populations: 1 1 1 C 1S 1.12397 2 1PX 0.98516 3 1PY 1.08813 4 1PZ 1.07115 5 2 H 1S 0.85080 6 3 H 1S 0.86534 7 4 C 1S 1.10056 8 1PX 1.00954 9 1PY 0.99313 10 1PZ 1.05072 11 5 H 1S 0.86250 12 6 C 1S 1.10056 13 1PX 1.00958 14 1PY 0.99305 15 1PZ 1.05069 16 7 C 1S 1.12397 17 1PX 0.98521 18 1PY 1.08812 19 1PZ 1.07116 20 8 H 1S 0.86534 21 9 H 1S 0.86250 22 10 H 1S 0.85080 23 11 C 1S 1.11901 24 1PX 1.02284 25 1PY 1.02277 26 1PZ 1.11571 27 12 H 1S 0.85614 28 13 H 1S 0.86255 29 14 C 1S 1.11900 30 1PX 1.02285 31 1PY 1.02274 32 1PZ 1.11573 33 15 H 1S 0.86255 34 16 H 1S 0.85615 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268405 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850796 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865344 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153941 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862495 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153878 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.268466 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865339 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862498 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850796 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280325 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856143 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862554 0.000000 0.000000 0.000000 14 C 0.000000 4.280324 0.000000 0.000000 15 H 0.000000 0.000000 0.862551 0.000000 16 H 0.000000 0.000000 0.000000 0.856145 Mulliken charges: 1 1 C -0.268405 2 H 0.149204 3 H 0.134656 4 C -0.153941 5 H 0.137505 6 C -0.153878 7 C -0.268466 8 H 0.134661 9 H 0.137502 10 H 0.149204 11 C -0.280325 12 H 0.143857 13 H 0.137446 14 C -0.280324 15 H 0.137449 16 H 0.143855 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015455 4 C -0.016436 6 C -0.016377 7 C 0.015399 11 C 0.000978 14 C 0.000981 APT charges: 1 1 C -0.219661 2 H 0.122218 3 H 0.154925 4 C -0.194457 5 H 0.154284 6 C -0.194291 7 C -0.219781 8 H 0.154916 9 H 0.154262 10 H 0.122230 11 C -0.303742 12 H 0.135701 13 H 0.150690 14 C -0.303766 15 H 0.150704 16 H 0.135693 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057482 4 C -0.040173 6 C -0.040029 7 C 0.057366 11 C -0.017352 14 C -0.017369 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5317 Y= 0.0002 Z= 0.1478 Tot= 0.5519 N-N= 1.440475032923D+02 E-N=-2.461449639737D+02 KE=-2.102709508920D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057666 -1.075212 2 O -0.952671 -0.971436 3 O -0.926216 -0.941260 4 O -0.805964 -0.818326 5 O -0.751840 -0.777568 6 O -0.656492 -0.680201 7 O -0.619264 -0.613091 8 O -0.588255 -0.586491 9 O -0.530474 -0.499586 10 O -0.512346 -0.489807 11 O -0.501743 -0.505149 12 O -0.462293 -0.453825 13 O -0.461044 -0.480584 14 O -0.440220 -0.447711 15 O -0.429247 -0.457707 16 O -0.327550 -0.360863 17 O -0.325328 -0.354729 18 V 0.017324 -0.260069 19 V 0.030666 -0.254564 20 V 0.098265 -0.218326 21 V 0.184949 -0.168039 22 V 0.193658 -0.188137 23 V 0.209700 -0.151705 24 V 0.210097 -0.237067 25 V 0.216294 -0.211593 26 V 0.218230 -0.178887 27 V 0.224920 -0.243713 28 V 0.229014 -0.244548 29 V 0.234957 -0.245856 30 V 0.238253 -0.189009 31 V 0.239729 -0.207082 32 V 0.244454 -0.201748 33 V 0.244616 -0.228606 34 V 0.249278 -0.209640 Total kinetic energy from orbitals=-2.102709508920D+01 Exact polarizability: 62.763 0.002 67.155 -6.713 0.005 33.559 Approx polarizability: 52.480 0.002 60.149 -7.641 0.005 24.972 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 --- -948.8350 -2.5020 -1.0772 -0.2550 -0.0063 2.7059 Low frequencies --- 2.8308 145.0359 200.5051 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5127520 4.9030516 3.6311547 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 -- -948.8350 145.0359 200.5051 Red. masses -- 6.8313 2.0455 4.7271 Frc consts -- 3.6235 0.0254 0.1120 IR Inten -- 15.7306 0.5779 2.1967 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 0.10 2 1 -0.25 0.07 -0.17 -0.10 0.12 0.02 0.03 -0.10 0.01 3 1 0.10 -0.06 0.07 -0.06 0.04 0.14 0.26 -0.14 0.10 4 6 -0.03 -0.11 0.04 -0.01 -0.02 0.05 0.12 -0.08 0.06 5 1 -0.10 0.05 -0.13 0.00 -0.08 0.10 0.22 -0.04 0.12 6 6 -0.03 0.11 0.04 0.01 -0.02 -0.05 -0.12 -0.08 -0.06 7 6 0.33 0.09 0.09 0.07 0.05 -0.05 -0.24 -0.15 -0.10 8 1 0.10 0.06 0.07 0.06 0.04 -0.14 -0.26 -0.14 -0.10 9 1 -0.10 -0.05 -0.13 0.00 -0.08 -0.10 -0.22 -0.04 -0.12 10 1 -0.25 -0.07 -0.17 0.10 0.12 -0.02 -0.03 -0.10 -0.01 11 6 -0.31 -0.14 -0.12 -0.07 -0.04 0.16 0.02 0.21 0.09 12 1 0.19 0.05 0.08 -0.20 0.21 0.29 -0.17 0.30 0.09 13 1 0.19 0.05 0.08 -0.02 -0.28 0.37 -0.09 0.09 0.12 14 6 -0.31 0.14 -0.12 0.07 -0.04 -0.16 -0.02 0.21 -0.09 15 1 0.19 -0.05 0.08 0.02 -0.28 -0.37 0.09 0.09 -0.12 16 1 0.19 -0.05 0.08 0.20 0.21 -0.29 0.17 0.30 -0.09 4 5 6 A A A Frequencies -- 272.3153 355.0796 406.8681 Red. masses -- 2.6565 2.7484 2.0296 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4118 0.6348 1.2561 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 1 0.13 0.22 0.14 -0.02 0.47 -0.07 -0.28 -0.02 -0.13 3 1 0.03 0.06 0.35 -0.09 0.21 0.26 0.06 0.00 -0.09 4 6 -0.14 0.00 -0.09 0.13 0.00 -0.04 0.11 0.03 0.12 5 1 -0.33 -0.04 -0.21 0.19 -0.11 0.10 0.39 -0.01 0.36 6 6 -0.14 0.00 -0.09 0.13 0.00 -0.04 -0.11 0.03 -0.12 7 6 0.03 -0.07 0.16 -0.02 -0.22 0.01 0.05 0.01 0.06 8 1 0.03 -0.06 0.35 -0.09 -0.21 0.26 -0.06 0.00 0.09 9 1 -0.33 0.04 -0.21 0.19 0.11 0.10 -0.39 -0.01 -0.36 10 1 0.12 -0.22 0.14 -0.02 -0.47 -0.07 0.29 -0.02 0.13 11 6 0.10 0.00 -0.07 -0.11 0.00 0.00 0.11 -0.03 0.02 12 1 0.20 0.00 -0.06 -0.09 0.01 0.01 0.18 -0.06 0.01 13 1 0.03 0.01 -0.13 -0.09 0.01 0.01 0.17 0.03 0.01 14 6 0.10 0.00 -0.07 -0.11 0.00 0.00 -0.11 -0.03 -0.02 15 1 0.03 -0.01 -0.13 -0.09 -0.01 0.01 -0.17 0.03 -0.01 16 1 0.20 0.00 -0.06 -0.09 -0.01 0.01 -0.18 -0.06 -0.01 7 8 9 A A A Frequencies -- 467.4231 592.4249 662.0406 Red. masses -- 3.6317 2.3566 1.0869 Frc consts -- 0.4675 0.4873 0.2807 IR Inten -- 3.5566 3.2344 5.9998 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 1 0.01 0.13 0.00 -0.10 -0.48 0.17 0.02 0.02 0.02 3 1 0.09 0.02 0.17 0.14 -0.08 -0.30 -0.02 0.01 0.02 4 6 -0.08 0.04 -0.07 -0.12 0.13 0.13 0.00 0.00 0.02 5 1 -0.25 0.07 -0.22 -0.22 0.05 0.08 -0.03 0.00 -0.01 6 6 0.08 0.04 0.07 0.12 0.13 -0.13 0.00 0.00 0.02 7 6 -0.09 0.02 -0.08 0.03 -0.09 -0.07 -0.01 -0.01 0.01 8 1 -0.09 0.02 -0.17 -0.14 -0.08 0.30 -0.02 -0.01 0.02 9 1 0.25 0.07 0.22 0.22 0.04 -0.08 -0.03 0.00 -0.01 10 1 -0.01 0.13 0.00 0.10 -0.48 -0.17 0.02 -0.02 0.02 11 6 0.27 -0.07 0.11 -0.01 0.00 0.00 0.02 0.00 -0.05 12 1 0.29 -0.05 0.11 -0.04 0.01 0.00 -0.47 0.08 -0.08 13 1 0.30 -0.06 0.14 0.00 0.00 0.01 0.41 -0.08 0.29 14 6 -0.27 -0.07 -0.11 0.01 0.00 0.00 0.02 0.00 -0.05 15 1 -0.30 -0.06 -0.14 0.00 0.00 -0.01 0.41 0.08 0.29 16 1 -0.29 -0.05 -0.11 0.04 0.01 0.00 -0.47 -0.07 -0.08 10 11 12 A A A Frequencies -- 712.9598 796.7917 863.1734 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4528 IR Inten -- 23.7672 0.0022 9.0546 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 1 0.29 -0.16 0.18 -0.36 0.14 -0.20 0.02 0.01 0.01 3 1 -0.32 0.10 -0.31 0.40 -0.11 0.33 0.00 0.00 0.00 4 6 0.05 0.01 0.03 -0.07 0.02 -0.03 -0.01 0.00 0.00 5 1 -0.28 0.02 -0.24 0.05 0.01 0.06 0.03 0.00 0.03 6 6 0.05 -0.01 0.03 0.07 0.02 0.03 -0.01 0.00 0.00 7 6 0.00 -0.04 0.02 0.02 -0.03 0.03 0.00 0.00 0.00 8 1 -0.32 -0.10 -0.31 -0.40 -0.11 -0.33 0.00 0.00 0.00 9 1 -0.28 -0.02 -0.24 -0.05 0.01 -0.06 0.03 0.00 0.03 10 1 0.29 0.16 0.18 0.36 0.14 0.20 0.02 -0.01 0.01 11 6 -0.03 0.00 -0.02 -0.02 0.01 -0.01 -0.01 0.00 0.03 12 1 0.01 -0.02 -0.02 -0.03 -0.02 -0.03 -0.04 -0.42 -0.26 13 1 -0.04 0.01 -0.04 -0.06 0.02 -0.04 0.22 0.42 -0.16 14 6 -0.03 0.00 -0.02 0.02 0.01 0.01 -0.01 0.00 0.03 15 1 -0.04 -0.01 -0.04 0.06 0.02 0.04 0.22 -0.42 -0.16 16 1 0.01 0.02 -0.02 0.03 -0.02 0.03 -0.04 0.42 -0.26 13 14 15 A A A Frequencies -- 897.9583 924.2069 927.0293 Red. masses -- 1.2697 1.1336 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.9160 26.7669 0.8798 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 1 0.27 -0.26 0.21 -0.27 -0.11 -0.05 0.04 0.01 0.02 3 1 0.32 -0.02 -0.06 0.45 -0.03 0.03 -0.01 0.00 0.02 4 6 -0.01 0.04 -0.04 0.04 0.02 0.04 -0.01 0.00 0.01 5 1 0.20 -0.06 0.19 -0.33 0.02 -0.27 0.00 -0.02 0.03 6 6 -0.01 -0.04 -0.04 0.04 -0.02 0.04 0.01 0.00 -0.01 7 6 0.03 -0.01 0.05 -0.01 -0.04 -0.01 0.00 0.00 0.00 8 1 0.32 0.02 -0.06 0.45 0.03 0.03 0.01 0.00 -0.02 9 1 0.20 0.06 0.19 -0.34 -0.02 -0.27 0.00 -0.02 -0.03 10 1 0.27 0.26 0.21 -0.27 0.11 -0.05 -0.04 0.01 -0.02 11 6 -0.05 0.04 -0.03 0.00 0.01 0.01 -0.01 0.00 0.05 12 1 -0.24 0.01 -0.07 -0.10 -0.02 -0.03 0.46 0.02 0.13 13 1 -0.21 -0.03 -0.10 -0.07 0.02 -0.05 -0.45 -0.02 -0.25 14 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 0.01 0.00 -0.05 15 1 -0.21 0.03 -0.10 -0.07 -0.02 -0.05 0.45 -0.02 0.25 16 1 -0.23 -0.01 -0.07 -0.09 0.02 -0.03 -0.46 0.02 -0.13 16 17 18 A A A Frequencies -- 954.6958 973.5332 1035.6188 Red. masses -- 1.3242 1.4213 1.1318 Frc consts -- 0.7111 0.7936 0.7152 IR Inten -- 5.4557 2.0778 0.7658 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 1 0.31 0.23 -0.01 0.20 0.00 0.07 -0.39 0.02 -0.12 3 1 -0.04 -0.11 0.42 -0.17 0.01 -0.05 -0.19 0.08 -0.27 4 6 0.04 -0.02 0.03 -0.10 0.02 -0.08 -0.01 -0.02 -0.02 5 1 -0.10 0.11 -0.17 0.48 -0.03 0.42 -0.03 -0.07 0.00 6 6 0.04 0.02 0.03 0.10 0.02 0.08 0.01 -0.02 0.02 7 6 -0.01 0.10 -0.03 -0.02 -0.02 -0.02 -0.03 0.03 -0.02 8 1 -0.04 0.11 0.42 0.17 0.01 0.05 0.19 0.08 0.27 9 1 -0.10 -0.11 -0.17 -0.48 -0.03 -0.42 0.03 -0.07 0.00 10 1 0.31 -0.23 -0.01 -0.20 0.00 -0.07 0.39 0.02 0.12 11 6 -0.02 0.03 -0.01 0.01 0.00 0.00 0.04 0.00 0.02 12 1 -0.20 -0.02 -0.07 -0.04 0.01 0.00 -0.29 -0.10 -0.10 13 1 -0.21 -0.02 -0.10 0.00 -0.02 0.01 -0.28 -0.05 -0.16 14 6 -0.02 -0.03 -0.01 -0.01 0.00 0.00 -0.04 0.00 -0.02 15 1 -0.21 0.02 -0.10 0.00 -0.02 -0.01 0.28 -0.05 0.16 16 1 -0.21 0.02 -0.07 0.04 0.01 0.00 0.29 -0.10 0.10 19 20 21 A A A Frequencies -- 1047.8495 1092.2934 1092.6835 Red. masses -- 1.4825 1.2144 1.3303 Frc consts -- 0.9590 0.8536 0.9358 IR Inten -- 10.1454 110.3780 3.0520 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.10 -0.04 0.05 -0.01 0.04 -0.07 0.04 -0.04 2 1 0.15 0.31 -0.10 -0.30 0.04 -0.10 0.36 -0.14 0.16 3 1 -0.39 -0.05 0.28 -0.22 0.04 -0.14 0.35 -0.03 0.11 4 6 -0.01 0.06 0.07 0.00 -0.02 -0.02 0.01 -0.01 0.01 5 1 -0.04 0.20 -0.06 0.00 -0.06 0.01 0.00 -0.07 0.04 6 6 0.01 0.06 -0.07 0.00 0.01 -0.03 -0.01 -0.02 0.00 7 6 0.01 -0.10 0.04 0.06 0.02 0.05 0.05 0.03 0.03 8 1 0.39 -0.05 -0.28 -0.28 -0.04 -0.16 -0.29 -0.03 -0.08 9 1 0.04 0.20 0.06 0.00 0.05 0.00 0.00 -0.08 -0.04 10 1 -0.15 0.31 0.10 -0.36 -0.06 -0.12 -0.29 -0.13 -0.14 11 6 0.03 0.00 0.01 0.05 0.01 0.02 0.08 0.01 0.02 12 1 -0.20 -0.04 -0.05 -0.40 -0.08 -0.11 -0.31 0.00 -0.06 13 1 -0.13 -0.02 -0.08 -0.33 -0.08 -0.17 -0.23 -0.08 -0.12 14 6 -0.03 0.00 -0.01 0.04 -0.01 0.02 -0.09 0.01 -0.02 15 1 0.13 -0.02 0.08 -0.28 0.07 -0.14 0.29 -0.10 0.15 16 1 0.20 -0.04 0.05 -0.33 0.08 -0.10 0.38 -0.02 0.08 22 23 24 A A A Frequencies -- 1132.4201 1176.4589 1247.8548 Red. masses -- 1.4926 1.2990 1.1550 Frc consts -- 1.1278 1.0593 1.0596 IR Inten -- 0.3245 3.2354 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 1 0.07 -0.04 0.04 0.04 0.17 -0.05 -0.12 -0.20 0.10 3 1 0.03 0.00 0.02 0.04 0.06 -0.14 -0.03 -0.01 0.08 4 6 0.00 0.00 0.00 -0.06 0.07 0.04 0.01 -0.03 -0.02 5 1 0.01 -0.01 0.01 0.20 0.60 -0.13 0.26 0.55 -0.21 6 6 0.00 0.00 0.00 -0.06 -0.07 0.04 -0.01 -0.03 0.02 7 6 0.01 0.00 0.00 0.03 -0.04 -0.02 0.05 0.00 -0.05 8 1 -0.03 0.00 -0.02 0.04 -0.06 -0.14 0.03 -0.01 -0.08 9 1 -0.01 -0.01 -0.01 0.20 -0.60 -0.13 -0.26 0.55 0.21 10 1 -0.07 -0.04 -0.04 0.04 -0.17 -0.05 0.12 -0.20 -0.10 11 6 -0.05 0.00 0.14 0.01 0.00 0.00 0.01 0.00 0.00 12 1 -0.03 -0.44 -0.17 -0.04 0.00 -0.01 -0.01 0.01 0.01 13 1 0.14 0.46 -0.12 -0.05 -0.01 -0.03 -0.04 0.00 -0.03 14 6 0.05 0.00 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00 15 1 -0.14 0.46 0.12 -0.05 0.01 -0.03 0.04 0.00 0.03 16 1 0.03 -0.44 0.17 -0.04 0.00 -0.01 0.01 0.01 -0.01 25 26 27 A A A Frequencies -- 1298.0874 1306.1369 1324.1656 Red. masses -- 1.1635 1.0427 1.1123 Frc consts -- 1.1551 1.0481 1.1491 IR Inten -- 4.1920 0.3244 23.8924 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 1 0.19 0.42 -0.12 -0.04 0.02 -0.01 0.01 -0.02 0.01 3 1 0.16 0.01 -0.30 -0.04 0.00 -0.02 -0.01 0.00 0.02 4 6 -0.04 0.04 0.05 0.01 0.00 -0.01 0.00 0.00 0.00 5 1 -0.18 -0.30 0.16 0.00 0.01 -0.01 0.00 0.01 0.00 6 6 -0.04 -0.04 0.05 0.01 0.00 -0.01 0.00 0.00 0.00 7 6 0.02 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 8 1 0.16 -0.01 -0.30 -0.04 0.00 -0.02 0.01 0.00 -0.02 9 1 -0.18 0.30 0.16 0.00 -0.01 -0.01 0.00 0.01 0.00 10 1 0.19 -0.42 -0.12 -0.04 -0.02 -0.01 -0.01 -0.02 -0.01 11 6 0.01 0.00 0.00 0.00 0.04 0.00 -0.01 0.07 0.00 12 1 -0.02 0.01 0.00 -0.11 0.44 0.22 0.15 -0.41 -0.26 13 1 -0.03 0.00 -0.02 0.08 0.43 -0.23 -0.07 -0.39 0.29 14 6 0.01 0.00 0.00 0.00 -0.04 0.00 0.01 0.07 0.00 15 1 -0.03 0.00 -0.02 0.08 -0.43 -0.23 0.07 -0.39 -0.28 16 1 -0.02 -0.01 0.00 -0.11 -0.44 0.22 -0.15 -0.41 0.26 28 29 30 A A A Frequencies -- 1328.2385 1388.7258 1444.0058 Red. masses -- 1.1035 2.1702 3.9008 Frc consts -- 1.1471 2.4659 4.7923 IR Inten -- 9.6685 15.5339 1.3766 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 1 0.15 0.44 -0.09 -0.01 -0.32 0.01 -0.25 0.08 -0.09 3 1 0.26 -0.01 -0.42 -0.25 0.06 0.41 -0.24 -0.02 0.05 4 6 -0.02 -0.03 0.03 -0.07 0.12 0.07 0.05 0.21 -0.04 5 1 0.06 0.17 -0.05 -0.15 -0.18 0.18 -0.09 -0.03 -0.01 6 6 0.02 -0.03 -0.03 -0.07 -0.12 0.07 0.05 -0.21 -0.04 7 6 0.03 -0.02 -0.03 0.10 -0.07 -0.12 0.03 0.08 0.06 8 1 -0.26 0.00 0.42 -0.25 -0.06 0.41 -0.24 0.02 0.05 9 1 -0.06 0.17 0.05 -0.15 0.18 0.18 -0.09 0.03 -0.01 10 1 -0.15 0.44 0.09 -0.01 0.32 0.01 -0.25 -0.08 -0.09 11 6 0.00 0.00 0.00 0.02 -0.04 0.01 -0.07 0.26 -0.03 12 1 0.00 -0.02 -0.01 -0.08 0.03 0.02 0.30 -0.06 -0.12 13 1 0.00 0.00 0.01 -0.05 0.02 -0.08 0.14 -0.04 0.31 14 6 0.00 0.00 0.00 0.02 0.04 0.01 -0.07 -0.26 -0.03 15 1 0.00 0.00 -0.01 -0.05 -0.02 -0.08 0.14 0.04 0.31 16 1 0.00 -0.02 0.01 -0.08 -0.03 0.02 0.30 0.05 -0.12 31 32 33 A A A Frequencies -- 1605.9457 1609.7572 2704.6648 Red. masses -- 8.9516 7.0487 1.0872 Frc consts -- 13.6023 10.7616 4.6858 IR Inten -- 1.6004 0.1671 0.7402 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.15 -0.13 -0.20 -0.18 0.20 0.00 0.01 0.01 2 1 0.11 -0.14 -0.01 -0.09 0.16 0.09 0.05 -0.05 -0.14 3 1 0.05 0.09 -0.05 0.02 -0.16 -0.09 -0.01 -0.08 0.00 4 6 -0.14 -0.35 0.12 0.25 0.21 -0.23 0.00 0.00 0.00 5 1 0.01 -0.03 0.07 -0.08 -0.37 0.00 -0.02 0.02 0.03 6 6 -0.14 0.35 0.12 -0.25 0.21 0.23 0.00 0.00 0.00 7 6 0.12 -0.15 -0.13 0.20 -0.18 -0.20 0.00 0.01 -0.01 8 1 0.05 -0.09 -0.04 -0.02 -0.16 0.09 0.01 -0.08 0.00 9 1 0.01 0.03 0.07 0.08 -0.37 0.00 0.02 0.02 -0.03 10 1 0.11 0.14 -0.01 0.09 0.16 -0.09 -0.05 -0.05 0.14 11 6 0.01 0.39 0.01 0.01 0.01 0.01 -0.02 0.00 0.05 12 1 0.08 0.00 -0.19 0.00 -0.02 -0.02 0.06 0.26 -0.39 13 1 -0.11 0.00 0.18 -0.05 -0.03 -0.02 0.24 -0.27 -0.33 14 6 0.01 -0.39 0.01 -0.01 0.01 -0.01 0.02 0.00 -0.05 15 1 -0.11 0.00 0.18 0.06 -0.03 0.02 -0.24 -0.27 0.33 16 1 0.08 0.00 -0.19 0.00 -0.02 0.02 -0.06 0.26 0.39 34 35 36 A A A Frequencies -- 2708.7051 2711.7435 2735.7905 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7090 4.7168 4.8808 IR Inten -- 26.4451 10.0160 86.9624 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 1 -0.18 0.16 0.53 -0.16 0.16 0.49 -0.01 0.01 0.03 3 1 0.05 0.36 0.01 0.05 0.37 0.01 0.01 0.06 0.00 4 6 -0.01 0.00 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 5 1 0.09 -0.08 -0.11 0.11 -0.10 -0.14 0.02 -0.02 -0.02 6 6 -0.01 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 7 6 0.01 0.04 -0.04 -0.01 -0.04 0.04 0.00 0.00 0.00 8 1 0.05 -0.35 0.01 -0.05 0.37 -0.01 0.01 -0.06 0.00 9 1 0.09 0.08 -0.11 -0.11 -0.10 0.14 0.02 0.02 -0.02 10 1 -0.18 -0.16 0.53 0.17 0.16 -0.49 -0.01 -0.01 0.03 11 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 0.00 -0.06 12 1 0.00 0.02 -0.02 0.01 0.07 -0.10 -0.06 -0.27 0.39 13 1 0.03 -0.03 -0.04 0.06 -0.07 -0.09 -0.24 0.29 0.34 14 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 -0.06 15 1 0.03 0.03 -0.04 -0.06 -0.07 0.09 -0.24 -0.29 0.34 16 1 0.00 -0.02 -0.02 -0.01 0.07 0.10 -0.06 0.27 0.39 37 38 39 A A A Frequencies -- 2752.0777 2758.4323 2762.5909 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7203 4.7288 IR Inten -- 65.9012 90.7891 28.1563 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 1 -0.04 0.03 0.11 -0.02 0.04 0.07 0.10 -0.13 -0.32 3 1 0.02 0.16 0.01 -0.04 -0.28 -0.03 0.06 0.50 0.05 4 6 0.03 -0.03 -0.03 -0.01 0.01 0.02 0.00 0.00 0.00 5 1 -0.37 0.32 0.47 0.16 -0.14 -0.20 0.02 -0.01 -0.02 6 6 -0.03 -0.03 0.03 -0.01 -0.01 0.02 0.00 0.00 0.00 7 6 0.00 -0.02 0.01 0.00 -0.02 0.00 0.01 -0.03 -0.02 8 1 -0.02 0.16 -0.01 -0.04 0.28 -0.03 -0.06 0.50 -0.05 9 1 0.37 0.32 -0.47 0.16 0.14 -0.20 -0.02 -0.01 0.02 10 1 0.04 0.03 -0.11 -0.02 -0.04 0.07 -0.10 -0.13 0.32 11 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.02 0.00 12 1 0.01 0.02 -0.04 -0.07 -0.21 0.36 -0.04 -0.13 0.21 13 1 -0.01 0.01 0.02 0.19 -0.20 -0.28 0.11 -0.12 -0.16 14 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.01 0.02 0.00 15 1 0.01 0.01 -0.02 0.19 0.20 -0.28 -0.11 -0.12 0.16 16 1 -0.01 0.02 0.04 -0.07 0.21 0.36 0.04 -0.13 -0.21 40 41 42 A A A Frequencies -- 2763.7500 2771.6683 2774.1326 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8181 4.7522 4.7722 IR Inten -- 118.0694 24.7654 140.8929 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 1 0.07 -0.07 -0.20 0.09 -0.12 -0.29 0.06 -0.07 -0.19 3 1 0.01 0.10 0.01 0.06 0.51 0.05 0.03 0.26 0.03 4 6 -0.03 0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 0.34 -0.29 -0.42 -0.04 0.03 0.04 0.04 -0.03 -0.05 6 6 -0.03 -0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.00 7 6 -0.01 0.00 0.02 -0.01 0.03 0.02 0.01 -0.01 -0.01 8 1 0.01 -0.10 0.01 0.06 -0.51 0.05 -0.03 0.26 -0.03 9 1 0.34 0.29 -0.42 -0.04 -0.03 0.04 -0.04 -0.03 0.05 10 1 0.07 0.07 -0.20 0.09 0.12 -0.29 -0.06 -0.07 0.19 11 6 0.00 -0.01 0.01 -0.01 0.02 0.00 0.01 -0.04 0.00 12 1 0.03 0.10 -0.17 -0.04 -0.12 0.20 0.07 0.22 -0.37 13 1 -0.07 0.07 0.11 0.12 -0.13 -0.18 -0.21 0.22 0.31 14 6 0.00 0.01 0.01 -0.01 -0.02 0.00 -0.01 -0.04 0.00 15 1 -0.07 -0.07 0.11 0.12 0.13 -0.18 0.21 0.22 -0.31 16 1 0.03 -0.10 -0.16 -0.04 0.12 0.20 -0.07 0.22 0.37 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 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 -- 410.24276 466.79224 734.91518 X 0.99964 0.00025 -0.02685 Y -0.00025 1.00000 0.00002 Z 0.02685 -0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18555 0.11786 Rotational constants (GHZ): 4.39920 3.86626 2.45571 1 imaginary frequencies ignored. Zero-point vibrational energy 339295.9 (Joules/Mol) 81.09366 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.67 288.48 391.80 510.88 585.39 (Kelvin) 672.52 852.37 952.53 1025.79 1146.40 1241.91 1291.96 1329.73 1333.79 1373.59 1400.70 1490.02 1507.62 1571.56 1572.13 1629.30 1692.66 1795.38 1867.66 1879.24 1905.18 1911.04 1998.06 2077.60 2310.59 2316.08 3891.40 3897.22 3901.59 3936.19 3959.62 3968.76 3974.75 3976.41 3987.81 3991.35 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= 0.249454 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 11.935 Vibration 1 0.616 1.908 2.736 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.581 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 0.129060D-45 -45.889208 -105.663807 Total V=0 0.357095D+14 13.552784 31.206437 Vib (Bot) 0.328811D-58 -58.483053 -134.662206 Vib (Bot) 1 0.140003D+01 0.146138 0.336495 Vib (Bot) 2 0.994273D+00 -0.002494 -0.005744 Vib (Bot) 3 0.708857D+00 -0.149441 -0.344101 Vib (Bot) 4 0.517879D+00 -0.285771 -0.658013 Vib (Bot) 5 0.435856D+00 -0.360657 -0.830444 Vib (Bot) 6 0.361642D+00 -0.441721 -1.017100 Vib (Bot) 7 0.254010D+00 -0.595149 -1.370381 Vib (V=0) 0.909785D+01 0.958939 2.208038 Vib (V=0) 1 0.198664D+01 0.298119 0.686443 Vib (V=0) 2 0.161291D+01 0.207611 0.478043 Vib (V=0) 3 0.136746D+01 0.135913 0.312952 Vib (V=0) 4 0.121986D+01 0.086310 0.198736 Vib (V=0) 5 0.116330D+01 0.065693 0.151263 Vib (V=0) 6 0.111708D+01 0.048083 0.110716 Vib (V=0) 7 0.106082D+01 0.025642 0.059044 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134291D+06 5.128047 11.807765 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015665 -0.000013013 0.000014495 2 1 -0.000000801 -0.000001422 0.000001088 3 1 -0.000000244 -0.000001368 -0.000000253 4 6 0.000011681 0.000010018 -0.000017230 5 1 0.000000456 0.000000191 0.000000042 6 6 0.000006867 0.000002420 -0.000004850 7 6 -0.000012330 0.000000205 0.000002498 8 1 -0.000002084 -0.000003139 -0.000001951 9 1 0.000000824 -0.000000165 0.000000390 10 1 -0.000004988 -0.000001213 -0.000000869 11 6 0.000005911 0.000028259 0.000007094 12 1 0.000002841 0.000001377 0.000002560 13 1 -0.000001994 -0.000001164 -0.000001180 14 6 0.000004601 -0.000023224 -0.000003569 15 1 0.000008578 0.000003104 0.000004049 16 1 -0.000003654 -0.000000867 -0.000002315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028259 RMS 0.000007965 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023637 RMS 0.000003647 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 --- -0.08688 0.00151 0.00587 0.00683 0.00938 Eigenvalues --- 0.01081 0.01207 0.01687 0.01856 0.01990 Eigenvalues --- 0.02061 0.02384 0.02530 0.02728 0.02992 Eigenvalues --- 0.03274 0.03921 0.04034 0.04185 0.04437 Eigenvalues --- 0.04835 0.05450 0.06106 0.06754 0.08657 Eigenvalues --- 0.10741 0.10907 0.12333 0.22253 0.22522 Eigenvalues --- 0.24524 0.24859 0.26464 0.26889 0.26952 Eigenvalues --- 0.27133 0.27379 0.27716 0.39295 0.54084 Eigenvalues --- 0.55487 0.63905 Eigenvectors required to have negative eigenvalues: R12 R4 D25 A19 D28 1 -0.53380 -0.53378 0.17519 -0.16924 0.16544 R7 R17 R13 D46 D5 1 -0.15249 0.15126 -0.14793 0.14588 -0.13599 Angle between quadratic step and forces= 79.34 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009749 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05142 0.00000 0.00000 -0.00001 -0.00001 2.05141 R2 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R3 2.60737 0.00002 0.00000 0.00001 0.00001 2.60738 R4 3.99595 0.00000 0.00000 0.00032 0.00032 3.99626 R5 4.30032 0.00000 0.00000 -0.00045 -0.00045 4.29987 R6 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R7 2.66658 0.00001 0.00000 0.00002 0.00002 2.66661 R8 2.60737 0.00001 0.00000 0.00001 0.00001 2.60738 R9 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R10 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R11 2.05140 0.00000 0.00000 0.00000 0.00000 2.05141 R12 3.99647 -0.00001 0.00000 -0.00021 -0.00021 3.99626 R13 4.40864 0.00000 0.00000 -0.00026 -0.00026 4.40839 R14 4.30005 0.00000 0.00000 -0.00018 -0.00018 4.29987 R15 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R16 2.04618 0.00000 0.00000 0.00000 0.00000 2.04619 R17 2.61113 0.00002 0.00000 0.00001 0.00001 2.61114 R18 2.04620 0.00000 0.00000 -0.00001 -0.00001 2.04619 R19 2.04721 0.00000 0.00000 -0.00001 -0.00001 2.04720 A1 1.97861 0.00000 0.00000 0.00001 0.00001 1.97862 A2 2.12517 0.00000 0.00000 0.00003 0.00003 2.12521 A3 1.52548 0.00000 0.00000 -0.00010 -0.00010 1.52537 A4 2.11112 0.00000 0.00000 0.00001 0.00001 2.11113 A5 1.78134 0.00000 0.00000 0.00000 0.00000 1.78134 A6 1.74404 0.00000 0.00000 -0.00003 -0.00003 1.74401 A7 1.41978 0.00000 0.00000 0.00017 0.00017 1.41994 A8 2.09685 0.00000 0.00000 0.00000 0.00000 2.09686 A9 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A10 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06545 A11 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A12 2.06547 0.00000 0.00000 -0.00001 -0.00001 2.06545 A13 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A14 2.11114 0.00000 0.00000 -0.00002 -0.00002 2.11113 A15 2.12518 0.00000 0.00000 0.00003 0.00003 2.12521 A16 1.74395 0.00000 0.00000 0.00006 0.00006 1.74401 A17 1.97861 0.00000 0.00000 0.00000 0.00000 1.97862 A18 1.78140 0.00000 0.00000 -0.00006 -0.00006 1.78134 A19 1.41994 0.00000 0.00000 0.00000 0.00000 1.41994 A20 1.57205 0.00000 0.00000 0.00003 0.00003 1.57209 A21 1.56399 0.00000 0.00000 0.00002 0.00002 1.56401 A22 1.91787 0.00000 0.00000 0.00002 0.00002 1.91790 A23 2.04290 0.00000 0.00000 0.00007 0.00007 2.04296 A24 1.72115 0.00000 0.00000 -0.00002 -0.00002 1.72113 A25 1.99325 0.00000 0.00000 0.00000 0.00000 1.99325 A26 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A27 2.11015 0.00000 0.00000 -0.00002 -0.00002 2.11013 A28 1.91792 0.00000 0.00000 -0.00002 -0.00002 1.91790 A29 1.56420 0.00000 0.00000 -0.00020 -0.00020 1.56401 A30 1.57210 0.00000 0.00000 -0.00002 -0.00002 1.57209 A31 2.11012 0.00000 0.00000 0.00001 0.00001 2.11013 A32 2.10571 0.00000 0.00000 0.00003 0.00003 2.10574 A33 1.99319 0.00000 0.00000 0.00005 0.00005 1.99325 A34 1.38525 0.00000 0.00000 0.00025 0.00025 1.38550 D1 -1.38493 0.00000 0.00000 0.00000 0.00000 -1.38493 D2 2.14228 0.00000 0.00000 -0.00014 -0.00014 2.14214 D3 0.39571 0.00000 0.00000 -0.00004 -0.00004 0.39566 D4 2.73946 0.00000 0.00000 0.00007 0.00007 2.73953 D5 -0.58436 0.00000 0.00000 0.00011 0.00011 -0.58425 D6 0.01228 0.00000 0.00000 -0.00008 -0.00008 0.01219 D7 2.97164 0.00000 0.00000 -0.00005 -0.00005 2.97159 D8 -1.91865 0.00000 0.00000 -0.00006 -0.00006 -1.91871 D9 1.04072 0.00000 0.00000 -0.00003 -0.00003 1.04069 D10 1.21693 0.00000 0.00000 0.00015 0.00015 1.21709 D11 -0.92877 0.00000 0.00000 0.00023 0.00023 -0.92854 D12 -2.92196 0.00000 0.00000 0.00017 0.00017 -2.92179 D13 -3.08800 0.00000 0.00000 0.00014 0.00014 -3.08785 D14 1.04949 0.00000 0.00000 0.00022 0.00022 1.04971 D15 -0.94370 0.00000 0.00000 0.00016 0.00016 -0.94354 D16 -0.90896 0.00000 0.00000 0.00014 0.00014 -0.90882 D17 -3.05466 0.00000 0.00000 0.00021 0.00021 -3.05445 D18 1.23533 0.00000 0.00000 0.00016 0.00016 1.23549 D19 -0.87121 0.00000 0.00000 0.00008 0.00008 -0.87113 D20 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D21 -2.96251 0.00000 0.00000 -0.00010 -0.00010 -2.96261 D22 2.96270 0.00000 0.00000 -0.00009 -0.00009 2.96261 D23 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D24 -2.97164 0.00000 0.00000 0.00005 0.00005 -2.97159 D25 0.58424 0.00000 0.00000 0.00001 0.00001 0.58425 D26 -1.04070 0.00000 0.00000 0.00001 0.00001 -1.04069 D27 -0.01221 0.00000 0.00000 0.00002 0.00002 -0.01219 D28 -2.73952 0.00000 0.00000 -0.00001 -0.00001 -2.73953 D29 1.91872 0.00000 0.00000 -0.00001 -0.00001 1.91871 D30 -2.14205 0.00000 0.00000 -0.00009 -0.00009 -2.14214 D31 1.38505 0.00000 0.00000 -0.00012 -0.00012 1.38493 D32 -1.23557 0.00000 0.00000 0.00008 0.00008 -1.23549 D33 3.05436 0.00000 0.00000 0.00009 0.00009 3.05445 D34 0.90872 0.00000 0.00000 0.00010 0.00010 0.90882 D35 0.94347 0.00000 0.00000 0.00007 0.00007 0.94354 D36 -1.04978 0.00000 0.00000 0.00007 0.00007 -1.04971 D37 3.08777 0.00000 0.00000 0.00008 0.00008 3.08785 D38 -2.15310 0.00000 0.00000 0.00006 0.00006 -2.15304 D39 0.00014 0.00000 0.00000 -0.00014 -0.00014 0.00000 D40 1.78082 0.00000 0.00000 -0.00040 -0.00040 1.78043 D41 -1.78835 0.00000 0.00000 -0.00012 -0.00012 -1.78847 D42 -0.45662 0.00000 0.00000 -0.00015 -0.00015 -0.45678 D43 1.32406 0.00000 0.00000 -0.00041 -0.00041 1.32365 D44 -2.24511 0.00000 0.00000 -0.00013 -0.00013 -2.24525 D45 1.78855 0.00000 0.00000 -0.00009 -0.00009 1.78847 D46 -2.71395 0.00000 0.00000 -0.00034 -0.00034 -2.71429 D47 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D48 -1.78026 0.00000 0.00000 -0.00017 -0.00017 -1.78043 D49 0.00043 0.00000 0.00000 -0.00043 -0.00043 0.00000 D50 2.71444 0.00000 0.00000 -0.00015 -0.00015 2.71429 D51 0.39881 0.00000 0.00000 -0.00005 -0.00005 0.39876 D52 -1.57536 0.00000 0.00000 0.00009 0.00009 -1.57527 D53 1.96808 0.00000 0.00000 -0.00016 -0.00016 1.96792 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000417 0.001800 YES RMS Displacement 0.000097 0.001200 YES Predicted change in Energy=-4.745726D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3798 -DE/DX = 0.0 ! ! R4 R(1,14) 2.1146 -DE/DX = 0.0 ! ! R5 R(2,15) 2.2756 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R7 R(4,6) 1.4111 -DE/DX = 0.0 ! ! R8 R(6,7) 1.3798 -DE/DX = 0.0 ! ! R9 R(6,9) 1.0897 -DE/DX = 0.0 ! ! R10 R(7,8) 1.0819 -DE/DX = 0.0 ! ! R11 R(7,10) 1.0856 -DE/DX = 0.0 ! ! R12 R(7,11) 2.1148 -DE/DX = 0.0 ! ! R13 R(10,11) 2.333 -DE/DX = 0.0 ! ! R14 R(10,13) 2.2755 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0833 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0828 -DE/DX = 0.0 ! ! R17 R(11,14) 1.3817 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0828 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3657 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7634 -DE/DX = 0.0 ! ! A3 A(2,1,14) 87.4033 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.9581 -DE/DX = 0.0 ! ! A5 A(3,1,14) 102.0635 -DE/DX = 0.0 ! ! A6 A(4,1,14) 99.9263 -DE/DX = 0.0 ! ! A7 A(1,2,15) 81.3473 -DE/DX = 0.0 ! ! A8 A(1,4,5) 120.1408 -DE/DX = 0.0 ! ! A9 A(1,4,6) 120.7126 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.3421 -DE/DX = 0.0 ! ! A11 A(4,6,7) 120.7126 -DE/DX = 0.0 ! ! A12 A(4,6,9) 118.3424 -DE/DX = 0.0 ! ! A13 A(7,6,9) 120.141 -DE/DX = 0.0 ! ! A14 A(6,7,8) 120.9595 -DE/DX = 0.0 ! ! A15 A(6,7,10) 121.7639 -DE/DX = 0.0 ! ! A16 A(6,7,11) 99.9208 -DE/DX = 0.0 ! ! A17 A(8,7,10) 113.3662 -DE/DX = 0.0 ! ! A18 A(8,7,11) 102.0668 -DE/DX = 0.0 ! ! A19 A(7,10,13) 81.3566 -DE/DX = 0.0 ! ! A20 A(7,11,12) 90.072 -DE/DX = 0.0 ! ! A21 A(7,11,13) 89.6099 -DE/DX = 0.0 ! ! A22 A(7,11,14) 109.8861 -DE/DX = 0.0 ! ! A23 A(10,11,12) 117.0493 -DE/DX = 0.0 ! ! A24 A(10,11,14) 98.6148 -DE/DX = 0.0 ! ! A25 A(12,11,13) 114.2048 -DE/DX = 0.0 ! ! A26 A(12,11,14) 120.6503 -DE/DX = 0.0 ! ! A27 A(13,11,14) 120.9028 -DE/DX = 0.0 ! ! A28 A(1,14,11) 109.8885 -DE/DX = 0.0 ! ! A29 A(1,14,15) 89.6222 -DE/DX = 0.0 ! ! A30 A(1,14,16) 90.0749 -DE/DX = 0.0 ! ! A31 A(11,14,15) 120.9008 -DE/DX = 0.0 ! ! A32 A(11,14,16) 120.6483 -DE/DX = 0.0 ! ! A33 A(15,14,16) 114.2015 -DE/DX = 0.0 ! ! A34 A(2,15,14) 79.3692 -DE/DX = 0.0 ! ! D1 D(3,1,2,15) -79.3509 -DE/DX = 0.0 ! ! D2 D(4,1,2,15) 122.7436 -DE/DX = 0.0 ! ! D3 D(14,1,2,15) 22.6722 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) 156.9594 -DE/DX = 0.0 ! ! D5 D(2,1,4,6) -33.4814 -DE/DX = 0.0 ! ! D6 D(3,1,4,5) 0.7033 -DE/DX = 0.0 ! ! D7 D(3,1,4,6) 170.2625 -DE/DX = 0.0 ! ! D8 D(14,1,4,5) -109.9306 -DE/DX = 0.0 ! ! D9 D(14,1,4,6) 59.6286 -DE/DX = 0.0 ! ! D10 D(2,1,14,11) 69.7251 -DE/DX = 0.0 ! ! D11 D(2,1,14,15) -53.2144 -DE/DX = 0.0 ! ! D12 D(2,1,14,16) -167.4159 -DE/DX = 0.0 ! ! D13 D(3,1,14,11) -176.9291 -DE/DX = 0.0 ! ! D14 D(3,1,14,15) 60.1314 -DE/DX = 0.0 ! ! D15 D(3,1,14,16) -54.0701 -DE/DX = 0.0 ! ! D16 D(4,1,14,11) -52.0796 -DE/DX = 0.0 ! ! D17 D(4,1,14,15) -175.0191 -DE/DX = 0.0 ! ! D18 D(4,1,14,16) 70.7794 -DE/DX = 0.0 ! ! D19 D(1,2,15,14) -49.9164 -DE/DX = 0.0 ! ! D20 D(1,4,6,7) 0.0072 -DE/DX = 0.0 ! ! D21 D(1,4,6,9) -169.7394 -DE/DX = 0.0 ! ! D22 D(5,4,6,7) 169.7503 -DE/DX = 0.0 ! ! D23 D(5,4,6,9) 0.0037 -DE/DX = 0.0 ! ! D24 D(4,6,7,8) -170.2626 -DE/DX = 0.0 ! ! D25 D(4,6,7,10) 33.4744 -DE/DX = 0.0 ! ! D26 D(4,6,7,11) -59.628 -DE/DX = 0.0 ! ! D27 D(9,6,7,8) -0.6998 -DE/DX = 0.0 ! ! D28 D(9,6,7,10) -156.9629 -DE/DX = 0.0 ! ! D29 D(9,6,7,11) 109.9348 -DE/DX = 0.0 ! ! D30 D(6,7,10,13) -122.7304 -DE/DX = 0.0 ! ! D31 D(8,7,10,13) 79.3575 -DE/DX = 0.0 ! ! D32 D(6,7,11,12) -70.7932 -DE/DX = 0.0 ! ! D33 D(6,7,11,13) 175.0019 -DE/DX = 0.0 ! ! D34 D(6,7,11,14) 52.0661 -DE/DX = 0.0 ! ! D35 D(8,7,11,12) 54.0569 -DE/DX = 0.0 ! ! D36 D(8,7,11,13) -60.148 -DE/DX = 0.0 ! ! D37 D(8,7,11,14) 176.9162 -DE/DX = 0.0 ! ! D38 D(7,10,11,13) -123.3635 -DE/DX = 0.0 ! ! D39 D(7,11,14,1) 0.0081 -DE/DX = 0.0 ! ! D40 D(7,11,14,15) 102.0337 -DE/DX = 0.0 ! ! D41 D(7,11,14,16) -102.4648 -DE/DX = 0.0 ! ! D42 D(10,11,14,1) -26.1626 -DE/DX = 0.0 ! ! D43 D(10,11,14,15) 75.863 -DE/DX = 0.0 ! ! D44 D(10,11,14,16) -128.6355 -DE/DX = 0.0 ! ! D45 D(12,11,14,1) 102.4766 -DE/DX = 0.0 ! ! D46 D(12,11,14,15) -155.4978 -DE/DX = 0.0 ! ! D47 D(12,11,14,16) 0.0037 -DE/DX = 0.0 ! ! D48 D(13,11,14,1) -102.0012 -DE/DX = 0.0 ! ! D49 D(13,11,14,15) 0.0244 -DE/DX = 0.0 ! ! D50 D(13,11,14,16) 155.5259 -DE/DX = 0.0 ! ! D51 D(1,14,15,2) 22.8502 -DE/DX = 0.0 ! ! D52 D(11,14,15,2) -90.2617 -DE/DX = 0.0 ! ! D53 D(16,14,15,2) 112.7626 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-294|Freq|RPM6|ZDO|C6H10|MG5715|23-Jan-2018| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,-1.9940333527,1.0013469303,-0.0230376636|H,-2.3 797693905,1.2591588513,0.9583842875|H,-1.8030598163,-0.0566177965,-0.1 446800503|C,-1.3659866386,1.9326751094,-0.8242417087|H,-0.6743743564,1 .6083667381,-1.6013376034|C,-1.7645655464,3.2861640043,-0.8044800505|C ,-2.7906068917,3.7067047734,0.0165698188|H,-3.2043667761,4.7021758385, -0.0750559447|H,-1.3652416243,3.9542208888,-1.5671220951|H,-2.96728544 31,3.2547179391,0.9876129415|C,-4.3651121849,2.5037347985,-0.722584903 2|H,-4.3843877826,3.0872698809,-1.635120711|H,-5.0112554529,2.88167995 1,0.0597832619|C,-3.9746951594,1.1784324841,-0.7420640233|H,-4.3069199 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 10:56:10 2018.