Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5012. 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 14-Nov-2017 ****************************************** %chk=H:\Uni 3\Comp\Exercise 1\Method 2\TS_2_Dielsalder_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity gfprint integral=grid=ult rafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,14=-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=4,14=-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=1,14=-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 -1.11111 -0.65432 0. H -1.42764 -1.02341 0.97056 H -1.2226 0.41628 -0.10922 C -0.23191 -1.36112 -0.79449 H 0.3555 -0.84528 -1.55359 C -0.23484 -2.7722 -0.79398 H 0.35046 -3.29107 -1.55264 C -1.11737 -3.4746 0.00076 H -1.23322 -4.54485 -0.1074 H -1.43228 -3.10324 0.971 C -2.95136 -2.75234 -0.76383 H -2.78782 -3.30404 -1.68172 H -3.48077 -3.30825 -0.00014 C -2.94938 -1.37058 -0.76278 H -3.47581 -0.81434 0.00265 H -2.78473 -0.81776 -1.67977 Add virtual bond connecting atoms C11 and C8 Dist= 4.00D+00. Add virtual bond connecting atoms C14 and C1 Dist= 4.00D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0855 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) 2.1152 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0897 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.4111 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0897 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.3798 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0819 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.0856 calculate D2E/DX2 analytically ! ! R11 R(8,11) 2.1142 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0833 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0828 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.3818 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0828 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0833 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.3693 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.7663 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 87.3564 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.9596 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 102.0706 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 99.943 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.1414 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.7121 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.3438 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 118.3466 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 120.7035 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 120.1443 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 120.9624 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 121.7485 calculate D2E/DX2 analytically ! ! A15 A(6,8,11) 99.9405 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 113.3716 calculate D2E/DX2 analytically ! ! A17 A(9,8,11) 102.0579 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 87.4048 calculate D2E/DX2 analytically ! ! A19 A(8,11,12) 90.0855 calculate D2E/DX2 analytically ! ! A20 A(8,11,13) 89.6373 calculate D2E/DX2 analytically ! ! A21 A(8,11,14) 109.8835 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 114.1997 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 120.6425 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 120.9004 calculate D2E/DX2 analytically ! ! A25 A(1,14,11) 109.8856 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 89.636 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 90.0208 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 120.9008 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 120.6556 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.2121 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -156.9677 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 33.4621 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -0.688 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -170.2582 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) 109.9671 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) -59.6031 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,11) -69.8202 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) 53.1245 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) 167.3369 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,11) 176.8401 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) -60.2153 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) 53.9972 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,11) 51.98 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) 174.9247 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) -70.8628 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) 169.7581 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 0.0219 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) 0.0043 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) -169.7319 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,9) 170.2758 calculate D2E/DX2 analytically ! ! D21 D(4,6,8,10) -33.4807 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,11) 59.637 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) 0.7235 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) 156.967 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,11) -109.9153 calculate D2E/DX2 analytically ! ! D26 D(6,8,11,12) 70.6979 calculate D2E/DX2 analytically ! ! D27 D(6,8,11,13) -175.1025 calculate D2E/DX2 analytically ! ! D28 D(6,8,11,14) -52.1581 calculate D2E/DX2 analytically ! ! D29 D(9,8,11,12) -54.1596 calculate D2E/DX2 analytically ! ! D30 D(9,8,11,13) 60.04 calculate D2E/DX2 analytically ! ! D31 D(9,8,11,14) -177.0156 calculate D2E/DX2 analytically ! ! D32 D(10,8,11,12) -167.5115 calculate D2E/DX2 analytically ! ! D33 D(10,8,11,13) -53.3118 calculate D2E/DX2 analytically ! ! D34 D(10,8,11,14) 69.6325 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,1) 0.1017 calculate D2E/DX2 analytically ! ! D36 D(8,11,14,15) -101.9394 calculate D2E/DX2 analytically ! ! D37 D(8,11,14,16) 102.5077 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,1) -102.3782 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) 155.5808 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 0.0278 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,1) 102.1428 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 0.1017 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) -155.4512 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. 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 -1.111111 -0.654321 0.000000 2 1 0 -1.427642 -1.023407 0.970558 3 1 0 -1.222604 0.416276 -0.109222 4 6 0 -0.231910 -1.361117 -0.794490 5 1 0 0.355503 -0.845276 -1.553593 6 6 0 -0.234842 -2.772205 -0.793983 7 1 0 0.350456 -3.291069 -1.552641 8 6 0 -1.117370 -3.474605 0.000763 9 1 0 -1.233219 -4.544848 -0.107395 10 1 0 -1.432275 -3.103240 0.970999 11 6 0 -2.951358 -2.752344 -0.763828 12 1 0 -2.787822 -3.304043 -1.681717 13 1 0 -3.480767 -3.308250 -0.000138 14 6 0 -2.949377 -1.370580 -0.762781 15 1 0 -3.475807 -0.814339 0.002650 16 1 0 -2.784729 -0.817761 -1.679769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085541 0.000000 3 H 1.081914 1.811257 0.000000 4 C 1.379771 2.158522 2.147136 0.000000 5 H 2.145011 3.095590 2.483575 1.089671 0.000000 6 C 2.425632 2.755843 3.407489 1.411091 2.153734 7 H 3.391064 3.830203 4.278128 2.153754 2.445798 8 C 2.820291 2.654269 3.893857 2.425551 3.390980 9 H 3.893924 3.687862 4.961136 3.407472 4.278126 10 H 2.653901 2.079838 3.687524 2.755507 3.829898 11 C 2.893379 2.884273 3.668413 3.054808 3.898200 12 H 3.558168 3.753126 4.331677 3.330889 3.992799 13 H 3.557894 3.221503 4.356982 3.870064 4.816267 14 C 2.115203 2.332525 2.569385 2.717668 3.438540 15 H 2.370105 2.274980 2.569796 3.384858 4.135431 16 H 2.376833 2.984662 2.535685 2.756055 3.142886 6 7 8 9 10 6 C 0.000000 7 H 1.089658 0.000000 8 C 1.379798 2.145055 0.000000 9 H 2.147190 2.483692 1.081915 0.000000 10 H 2.158377 3.095508 1.085557 1.811295 0.000000 11 C 2.716756 3.437212 2.114184 2.568263 2.332459 12 H 2.754747 3.140958 2.377023 2.536706 2.985755 13 H 3.384311 4.133864 2.369245 2.567518 2.276281 14 C 3.055197 3.898853 2.892433 3.667520 2.882655 15 H 3.869330 4.815954 3.555171 4.354079 3.217575 16 H 3.332625 3.995347 3.558524 4.332519 3.752215 11 12 13 14 15 11 C 0.000000 12 H 1.083345 0.000000 13 H 1.082833 1.818763 0.000000 14 C 1.381766 2.146817 2.149085 0.000000 15 H 2.149046 3.083673 2.493917 1.082782 0.000000 16 H 2.146934 2.486285 3.083531 1.083321 1.818828 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 -0.382684 -1.409745 0.509265 2 1 0 -0.066154 -1.040658 1.479823 3 1 0 -0.271189 -2.480341 0.400043 4 6 0 -1.261887 -0.702950 -0.285225 5 1 0 -1.849299 -1.218793 -1.044328 6 6 0 -1.258957 0.708138 -0.284718 7 1 0 -1.844256 1.227000 -1.043376 8 6 0 -0.376431 1.410539 0.510028 9 1 0 -0.260584 2.480783 0.401870 10 1 0 -0.061525 1.039175 1.480264 11 6 0 1.457559 0.688282 -0.254563 12 1 0 1.294021 1.239981 -1.172452 13 1 0 1.986966 1.244189 0.509127 14 6 0 1.455580 -0.693482 -0.253516 15 1 0 1.982011 -1.249722 0.511915 16 1 0 1.290933 -1.246302 -1.170504 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3997737 3.8657082 2.4555009 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.723168757989 -2.664031424391 0.962371050416 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 -0.125013194089 -1.966558816859 2.796459866497 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 -0.512473639223 -4.687166148693 0.755971382730 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 -2.384620427279 -1.328383741418 -0.538997464900 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 -3.494668253229 -2.303184090064 -1.973494241552 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 -2.379084868244 1.338186138613 -0.538039373751 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 -3.485139676276 2.318694875961 -1.971695222274 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 C8 Shell 8 SP 6 bf 17 - 20 -0.711351191233 2.665532975260 0.963812911455 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 H9 Shell 9 S 6 bf 21 - 21 -0.492432190214 4.687999561076 0.759423912375 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 -0.116265636425 1.963755972076 2.797293235722 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 2.754386479384 1.300664140634 -0.481054682214 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 2.445346225517 2.343223565277 -2.215613512602 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 3.754822485408 2.351176156415 0.962110268210 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 2.750647943544 -1.310491406827 -0.479076138953 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 3.745458489151 -2.361632651357 0.967378824668 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 2.439510320280 -2.355168515056 -2.211932326095 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 144.0469647892 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=895192. 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) = 0.112860289921 A.U. after 16 cycles NFock= 15 Conv=0.33D-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 nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.26D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.17D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.76D-04 Max=5.66D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.07D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.63D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.85D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.64D-07 Max=5.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.17D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 17 RMS=2.31D-08 Max=1.66D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.67D-09 Max=2.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05767 -0.95268 -0.92620 -0.80596 -0.75185 Alpha occ. eigenvalues -- -0.65648 -0.61927 -0.58827 -0.53048 -0.51235 Alpha occ. eigenvalues -- -0.50174 -0.46227 -0.46105 -0.44024 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32534 Alpha virt. eigenvalues -- 0.01732 0.03065 0.09826 0.18495 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21009 0.21630 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23826 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24461 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05767 -0.95268 -0.92620 -0.80596 -0.75185 1 1 C 1S 0.34925 -0.08978 -0.47057 0.36866 -0.04137 2 1PX -0.04128 0.11777 0.05596 0.05834 0.16471 3 1PY 0.09857 -0.04008 0.01100 -0.08507 -0.02333 4 1PZ -0.05777 0.03553 0.05753 0.12099 0.05079 5 2 H 1S 0.16152 -0.00790 -0.17528 0.23630 0.03407 6 3 H 1S 0.12139 -0.01651 -0.22682 0.21649 0.00727 7 4 C 1S 0.42071 -0.30430 -0.28765 -0.26963 -0.18315 8 1PX 0.08930 0.01560 -0.08271 0.14951 0.01623 9 1PY 0.06835 -0.06928 0.20491 -0.20430 0.12121 10 1PZ 0.05901 -0.01170 -0.06463 0.17729 -0.00862 11 5 H 1S 0.13869 -0.12375 -0.13511 -0.18306 -0.11912 12 6 C 1S 0.42081 -0.30374 0.28803 -0.26964 0.18327 13 1PX 0.08910 0.01607 0.08355 0.15038 -0.01580 14 1PY -0.06870 0.06962 0.20439 0.20354 0.12109 15 1PZ 0.05897 -0.01153 0.06472 0.17742 0.00880 16 7 H 1S 0.13873 -0.12349 0.13528 -0.18307 0.11912 17 8 C 1S 0.34950 -0.08879 0.47058 0.36866 0.04128 18 1PX -0.04169 0.11794 -0.05613 0.05867 -0.16489 19 1PY -0.09836 0.03955 0.01128 0.08475 -0.02280 20 1PZ -0.05786 0.03538 -0.05756 0.12107 -0.05053 21 9 H 1S 0.12150 -0.01604 0.22680 0.21651 -0.00745 22 10 H 1S 0.16163 -0.00756 0.17518 0.23629 -0.03387 23 11 C 1S 0.27708 0.50629 0.11879 -0.12806 -0.40897 24 1PX -0.04605 0.04463 -0.03276 -0.05728 -0.03740 25 1PY -0.06273 -0.14402 0.08541 0.08326 -0.27837 26 1PZ 0.01262 -0.00500 0.01094 0.06218 0.00348 27 12 H 1S 0.11897 0.19669 0.08184 -0.05947 -0.27193 28 13 H 1S 0.11320 0.21077 0.07909 -0.01913 -0.28968 29 14 C 1S 0.27695 0.50608 -0.11992 -0.12802 0.40903 30 1PX -0.04582 0.04504 0.03289 -0.05754 0.03647 31 1PY 0.06297 0.14402 0.08493 -0.08303 -0.27849 32 1PZ 0.01249 -0.00521 -0.01090 0.06218 -0.00295 33 15 H 1S 0.11316 0.21061 -0.07952 -0.01908 0.28971 34 16 H 1S 0.11889 0.19656 -0.08236 -0.05934 0.27197 6 7 8 9 10 O O O O O Eigenvalues -- -0.65648 -0.61927 -0.58827 -0.53048 -0.51235 1 1 C 1S -0.23989 0.05996 -0.00901 -0.00431 0.02865 2 1PX -0.14966 -0.01626 0.08275 0.24100 0.00988 3 1PY 0.11976 -0.34604 -0.09892 -0.04870 -0.05043 4 1PZ -0.25278 -0.15566 0.15901 0.30674 0.14728 5 2 H 1S -0.24379 -0.14822 0.10485 0.23685 0.10462 6 3 H 1S -0.18759 0.26301 0.05775 0.03519 0.03485 7 4 C 1S 0.28063 0.00153 0.02494 -0.01984 -0.02000 8 1PX -0.07087 -0.13090 -0.20750 -0.18601 -0.14063 9 1PY -0.16626 -0.29696 0.03848 0.28648 -0.05507 10 1PZ -0.11737 -0.23178 -0.13202 -0.16020 -0.07133 11 5 H 1S 0.25955 0.24405 0.13810 0.04741 0.10248 12 6 C 1S -0.28058 0.00125 0.02518 -0.01999 -0.01955 13 1PX 0.07014 -0.12960 -0.20784 -0.18714 -0.13985 14 1PY -0.16702 0.29753 -0.03736 -0.28566 0.05573 15 1PZ 0.11744 -0.23138 -0.13232 -0.16024 -0.07034 16 7 H 1S -0.25972 0.24376 0.13846 0.04719 0.10204 17 8 C 1S 0.23975 0.06031 -0.00936 -0.00419 0.02886 18 1PX 0.15021 -0.01477 0.08332 0.24121 0.00970 19 1PY 0.11855 0.34645 0.09851 0.04757 0.04754 20 1PZ 0.25315 -0.15505 0.15865 0.30673 0.14821 21 9 H 1S 0.18729 0.26330 0.05771 0.03536 0.03287 22 10 H 1S 0.24398 -0.14796 0.10442 0.23684 0.10583 23 11 C 1S -0.14381 0.01013 -0.00296 -0.02070 0.02217 24 1PX -0.03190 0.00566 0.20061 -0.10980 -0.11667 25 1PY -0.09369 0.09549 0.04471 0.19073 -0.56122 26 1PZ 0.05019 -0.13619 0.42600 -0.22191 -0.02923 27 12 H 1S -0.12499 0.11889 -0.24206 0.19863 -0.17009 28 13 H 1S -0.07755 -0.02118 0.28219 -0.07451 -0.25516 29 14 C 1S 0.14379 0.01056 -0.00313 -0.02079 0.02198 30 1PX 0.03181 0.00547 0.20018 -0.11036 -0.11494 31 1PY -0.09364 -0.09597 -0.04452 -0.19072 0.56157 32 1PZ -0.04923 -0.13630 0.42626 -0.22177 -0.03036 33 15 H 1S 0.07785 -0.02110 0.28214 -0.07466 -0.25528 34 16 H 1S 0.12445 0.11935 -0.24219 0.19865 -0.17010 11 12 13 14 15 O O O O O Eigenvalues -- -0.50174 -0.46227 -0.46105 -0.44024 -0.42925 1 1 C 1S 0.05084 0.00589 -0.05280 0.00566 -0.01050 2 1PX -0.08659 0.31493 0.10691 -0.07427 0.10676 3 1PY 0.48475 -0.04656 0.01247 -0.32952 0.05777 4 1PZ 0.11818 -0.21989 0.29970 -0.03628 0.23674 5 2 H 1S 0.18695 -0.08688 0.20263 -0.15758 0.18499 6 3 H 1S -0.34729 0.08367 -0.05597 0.26940 -0.06345 7 4 C 1S 0.06362 -0.02159 0.06595 0.04708 0.02017 8 1PX 0.14242 0.27956 -0.25744 -0.04229 -0.14683 9 1PY 0.00346 0.18361 -0.02948 0.38715 0.00467 10 1PZ 0.20130 -0.28041 -0.20072 0.19774 -0.13841 11 5 H 1S -0.12672 -0.04862 0.27402 -0.22159 0.16263 12 6 C 1S -0.06370 -0.02453 -0.06512 0.04682 -0.02042 13 1PX -0.14331 0.28955 0.24483 -0.04234 0.14764 14 1PY 0.00468 -0.18577 -0.02130 -0.38713 0.00609 15 1PZ -0.20134 -0.27195 0.21225 0.19901 0.13684 16 7 H 1S 0.12724 -0.06027 -0.27091 -0.22336 -0.16135 17 8 C 1S -0.05068 0.00816 0.05246 0.00585 0.01053 18 1PX 0.08839 0.31053 -0.12068 -0.07408 -0.10569 19 1PY 0.48462 0.04604 0.01039 0.33032 0.05626 20 1PZ -0.11695 -0.23288 -0.28955 -0.03817 -0.23672 21 9 H 1S 0.34736 0.08607 0.05152 0.26998 0.06178 22 10 H 1S -0.18642 -0.09571 -0.19817 -0.15931 -0.18411 23 11 C 1S -0.02228 -0.01002 0.00133 0.00353 0.00033 24 1PX -0.00065 -0.30586 -0.11313 0.16849 0.15838 25 1PY -0.00511 -0.03352 0.00261 -0.10901 0.00108 26 1PZ -0.04571 0.18382 -0.27383 -0.04864 0.37576 27 12 H 1S 0.02409 -0.08726 0.20185 -0.03187 -0.27944 28 13 H 1S -0.03573 -0.02969 -0.20493 -0.00833 0.28230 29 14 C 1S 0.02243 -0.01005 -0.00085 0.00362 -0.00037 30 1PX -0.00008 -0.30018 0.12541 0.16819 -0.15910 31 1PY -0.00194 0.03475 0.00104 0.10843 0.00088 32 1PZ 0.04522 0.19571 0.26583 -0.05012 -0.37542 33 15 H 1S 0.03421 -0.02013 0.20598 -0.00946 -0.28243 34 16 H 1S -0.02487 -0.09619 -0.19780 -0.03077 0.27923 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32534 0.01732 0.03065 0.09826 1 1 C 1S 0.05870 0.04285 0.08133 -0.01790 0.04922 2 1PX 0.46924 0.02242 0.48009 0.03209 0.34789 3 1PY 0.16021 0.03380 0.14385 -0.00592 0.09750 4 1PZ -0.26330 0.04984 -0.28363 -0.02273 -0.17981 5 2 H 1S 0.00927 0.09686 -0.01172 -0.07281 -0.01732 6 3 H 1S -0.04154 -0.00763 -0.00707 -0.00183 0.02126 7 4 C 1S 0.00031 -0.00639 0.00419 0.01679 0.05362 8 1PX 0.21606 0.33588 -0.22777 -0.34443 -0.30365 9 1PY 0.03545 0.02026 -0.04689 -0.00887 -0.00231 10 1PZ -0.26231 -0.28956 0.20803 0.29338 0.29851 11 5 H 1S 0.05392 0.00517 0.03361 -0.01087 -0.00103 12 6 C 1S -0.00065 -0.00641 0.00430 -0.01678 -0.05370 13 1PX -0.19681 0.34722 -0.22989 0.34265 0.30359 14 1PY 0.03502 -0.02343 0.04778 -0.00976 -0.00345 15 1PZ 0.24579 -0.30373 0.21012 -0.29187 -0.29871 16 7 H 1S -0.05347 0.00815 0.03348 0.01112 0.00098 17 8 C 1S -0.05634 0.04607 0.08128 0.01855 -0.04932 18 1PX -0.46623 0.04796 0.47936 -0.02831 -0.34793 19 1PY 0.15974 -0.04271 -0.14549 -0.00696 0.09890 20 1PZ 0.26569 0.03528 -0.28391 0.02038 0.18021 21 9 H 1S 0.04106 -0.00979 -0.00713 0.00189 -0.02129 22 10 H 1S -0.00388 0.09727 -0.01228 0.07274 0.01730 23 11 C 1S 0.02346 -0.07588 -0.04510 -0.07039 0.05858 24 1PX 0.23082 0.47064 0.21191 0.48763 -0.34840 25 1PY 0.01947 -0.10147 -0.04226 -0.07140 0.05702 26 1PZ -0.11424 -0.18317 -0.09021 -0.19773 0.14687 27 12 H 1S 0.07503 -0.02542 -0.04284 0.03105 -0.00183 28 13 H 1S 0.05191 -0.01164 -0.04879 0.04301 0.00071 29 14 C 1S -0.02761 -0.07430 -0.04563 0.06985 -0.05838 30 1PX -0.20474 0.48343 0.21635 -0.48646 0.34844 31 1PY 0.02587 0.09845 0.04203 -0.06917 0.05563 32 1PZ 0.10409 -0.18868 -0.09164 0.19672 -0.14636 33 15 H 1S -0.05220 -0.00852 -0.04822 -0.04311 -0.00081 34 16 H 1S -0.07647 -0.02157 -0.04272 -0.03151 0.00200 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19365 0.20969 0.21009 0.21630 1 1 C 1S 0.03951 -0.14394 -0.02952 -0.01799 0.14550 2 1PX -0.12947 0.22010 0.00124 0.00894 -0.10846 3 1PY 0.22607 -0.08998 0.00117 -0.03966 0.40420 4 1PZ -0.02683 0.31175 -0.00579 -0.01825 0.08022 5 2 H 1S -0.07524 -0.20576 0.02022 0.03807 -0.28632 6 3 H 1S 0.24685 0.04532 0.02602 -0.02839 0.29819 7 4 C 1S 0.14346 0.07202 -0.00590 0.02394 -0.24206 8 1PX -0.05586 0.29651 -0.00658 0.00109 -0.07184 9 1PY 0.56934 -0.06328 -0.03730 -0.01641 0.15099 10 1PZ -0.04704 0.29510 0.00649 0.00437 -0.06954 11 5 H 1S 0.11089 0.31063 -0.01469 -0.02040 0.16635 12 6 C 1S -0.14331 0.07235 0.00675 0.02376 -0.24202 13 1PX 0.05861 0.29701 0.00674 0.00111 -0.07276 14 1PY 0.56916 0.06127 -0.03674 0.01774 -0.15048 15 1PZ 0.04775 0.29510 -0.00612 0.00462 -0.06980 16 7 H 1S -0.11062 0.31075 0.01427 -0.02082 0.16601 17 8 C 1S -0.03966 -0.14404 0.02876 -0.01893 0.14540 18 1PX 0.13070 0.22056 -0.00079 0.00924 -0.11027 19 1PY 0.22571 0.08850 0.00271 0.03953 -0.40380 20 1PZ 0.02735 0.31202 0.00534 -0.01811 0.07963 21 9 H 1S -0.24689 0.04573 -0.02706 -0.02757 0.29816 22 10 H 1S 0.07505 -0.20604 -0.01890 0.03848 -0.28597 23 11 C 1S -0.01086 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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 H 1S 0.86249 17 8 C 1S 0.00000 1.12397 18 1PX 0.00000 0.00000 0.98512 19 1PY 0.00000 0.00000 0.00000 1.08818 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07110 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 0.86534 22 10 H 1S 0.00000 0.85079 23 11 C 1S 0.00000 0.00000 1.11900 24 1PX 0.00000 0.00000 0.00000 1.02284 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02271 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 1.11570 27 12 H 1S 0.00000 0.85615 28 13 H 1S 0.00000 0.00000 0.86254 29 14 C 1S 0.00000 0.00000 0.00000 1.11902 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02282 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 1.02280 32 1PZ 0.00000 1.11574 33 15 H 1S 0.00000 0.00000 0.86257 34 16 H 1S 0.00000 0.00000 0.00000 0.85611 Gross orbital populations: 1 1 1 C 1S 1.12398 2 1PX 0.98527 3 1PY 1.08809 4 1PZ 1.07125 5 2 H 1S 0.85078 6 3 H 1S 0.86533 7 4 C 1S 1.10056 8 1PX 1.00965 9 1PY 0.99295 10 1PZ 1.05066 11 5 H 1S 0.86250 12 6 C 1S 1.10057 13 1PX 1.00947 14 1PY 0.99324 15 1PZ 1.05072 16 7 H 1S 0.86249 17 8 C 1S 1.12397 18 1PX 0.98512 19 1PY 1.08818 20 1PZ 1.07110 21 9 H 1S 0.86534 22 10 H 1S 0.85079 23 11 C 1S 1.11900 24 1PX 1.02284 25 1PY 1.02271 26 1PZ 1.11570 27 12 H 1S 0.85615 28 13 H 1S 0.86254 29 14 C 1S 1.11902 30 1PX 1.02282 31 1PY 1.02280 32 1PZ 1.11574 33 15 H 1S 0.86257 34 16 H 1S 0.85611 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268586 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850778 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865329 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153818 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862500 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153996 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.862487 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268363 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865341 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850790 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280257 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856148 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 H 0.000000 0.000000 0.000000 0.000000 8 C 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 0.862537 0.000000 0.000000 0.000000 14 C 0.000000 4.280385 0.000000 0.000000 15 H 0.000000 0.000000 0.862569 0.000000 16 H 0.000000 0.000000 0.000000 0.856114 Mulliken charges: 1 1 C -0.268586 2 H 0.149222 3 H 0.134671 4 C -0.153818 5 H 0.137500 6 C -0.153996 7 H 0.137513 8 C -0.268363 9 H 0.134659 10 H 0.149210 11 C -0.280257 12 H 0.143852 13 H 0.137463 14 C -0.280385 15 H 0.137431 16 H 0.143886 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015306 4 C -0.016319 6 C -0.016483 8 C 0.015506 11 C 0.001058 14 C 0.000932 APT charges: 1 1 C -0.268586 2 H 0.149222 3 H 0.134671 4 C -0.153818 5 H 0.137500 6 C -0.153996 7 H 0.137513 8 C -0.268363 9 H 0.134659 10 H 0.149210 11 C -0.280257 12 H 0.143852 13 H 0.137463 14 C -0.280385 15 H 0.137431 16 H 0.143886 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015306 4 C -0.016319 6 C -0.016483 8 C 0.015506 11 C 0.001058 14 C 0.000932 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5319 Y= -0.0003 Z= 0.1475 Tot= 0.5520 N-N= 1.440469647892D+02 E-N=-2.461438633270D+02 KE=-2.102705989392D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057673 -1.075217 2 O -0.952680 -0.971438 3 O -0.926197 -0.941244 4 O -0.805963 -0.818326 5 O -0.751848 -0.777568 6 O -0.656481 -0.680195 7 O -0.619271 -0.613099 8 O -0.588266 -0.586504 9 O -0.530480 -0.499579 10 O -0.512351 -0.489810 11 O -0.501737 -0.505141 12 O -0.462275 -0.453822 13 O -0.461051 -0.480579 14 O -0.440236 -0.447714 15 O -0.429250 -0.457696 16 O -0.327547 -0.360854 17 O -0.325338 -0.354743 18 V 0.017322 -0.260066 19 V 0.030650 -0.254570 20 V 0.098265 -0.218321 21 V 0.184948 -0.168024 22 V 0.193652 -0.188126 23 V 0.209688 -0.151722 24 V 0.210094 -0.237048 25 V 0.216296 -0.211601 26 V 0.218225 -0.178917 27 V 0.224923 -0.243689 28 V 0.229013 -0.244548 29 V 0.234947 -0.245858 30 V 0.238255 -0.189012 31 V 0.239725 -0.207095 32 V 0.244449 -0.201761 33 V 0.244609 -0.228590 34 V 0.249285 -0.209648 Total kinetic energy from orbitals=-2.102705989392D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.496 0.004 60.147 7.643 -0.021 24.963 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 -0.000001115 -0.000003192 -0.000000399 2 1 0.000007671 0.000002749 0.000011136 3 1 -0.000005298 -0.000004180 -0.000001170 4 6 -0.000019306 0.000018110 0.000007242 5 1 -0.000001043 -0.000000560 0.000000738 6 6 -0.000016433 0.000001918 -0.000019591 7 1 0.000003942 -0.000000313 0.000003420 8 6 -0.000005343 -0.000003405 0.000010858 9 1 0.000002703 -0.000002906 -0.000002204 10 1 -0.000004390 -0.000014763 0.000023941 11 6 -0.000008949 -0.000004154 -0.000011850 12 1 -0.000017085 -0.000003645 -0.000007676 13 1 0.000028834 0.000006133 0.000004904 14 6 0.000043951 0.000005924 -0.000011871 15 1 0.000001728 0.000004502 -0.000006042 16 1 -0.000009866 -0.000002216 -0.000001435 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043951 RMS 0.000011587 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031595 RMS 0.000008830 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.10200 0.00172 0.00750 0.00995 0.01027 Eigenvalues --- 0.01719 0.01915 0.02329 0.02699 0.02799 Eigenvalues --- 0.03031 0.03066 0.03218 0.04149 0.04158 Eigenvalues --- 0.04302 0.04757 0.04799 0.05106 0.06053 Eigenvalues --- 0.06091 0.06244 0.07166 0.08993 0.10732 Eigenvalues --- 0.11015 0.12591 0.13265 0.25790 0.25891 Eigenvalues --- 0.25936 0.26063 0.26621 0.27253 0.27335 Eigenvalues --- 0.27569 0.27905 0.28108 0.40489 0.56155 Eigenvalues --- 0.56702 0.64386 Eigenvectors required to have negative eigenvalues: R11 R4 R14 R6 D43 1 0.59281 0.59248 -0.16023 0.15735 -0.15634 D39 D21 D2 R8 R3 1 0.15600 0.13972 -0.13971 -0.13645 -0.13637 RFO step: Lambda0=1.022074612D-09 Lambda=-2.21421898D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00086275 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05138 0.00001 0.00000 0.00003 0.00003 2.05141 R2 2.04452 0.00000 0.00000 0.00001 0.00001 2.04454 R3 2.60739 -0.00002 0.00000 -0.00001 -0.00001 2.60738 R4 3.99715 -0.00002 0.00000 -0.00089 -0.00089 3.99626 R5 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R6 2.66658 0.00001 0.00000 0.00003 0.00003 2.66661 R7 2.05916 0.00000 0.00000 0.00002 0.00002 2.05918 R8 2.60744 0.00001 0.00000 -0.00006 -0.00006 2.60738 R9 2.04452 0.00000 0.00000 0.00001 0.00001 2.04454 R10 2.05141 0.00002 0.00000 0.00000 0.00000 2.05141 R11 3.99523 0.00000 0.00000 0.00103 0.00103 3.99626 R12 2.04723 0.00001 0.00000 -0.00003 -0.00003 2.04720 R13 2.04626 -0.00001 0.00000 -0.00007 -0.00007 2.04619 R14 2.61116 0.00001 0.00000 -0.00002 -0.00002 2.61114 R15 2.04616 0.00000 0.00000 0.00003 0.00003 2.04619 R16 2.04718 0.00000 0.00000 0.00002 0.00002 2.04720 A1 1.97867 0.00000 0.00000 -0.00005 -0.00005 1.97862 A2 2.12522 0.00000 0.00000 -0.00002 -0.00002 2.12521 A3 1.52466 0.00002 0.00000 0.00072 0.00072 1.52537 A4 2.11114 0.00000 0.00000 -0.00002 -0.00002 2.11113 A5 1.78147 0.00000 0.00000 -0.00013 -0.00013 1.78134 A6 1.74434 -0.00002 0.00000 -0.00033 -0.00033 1.74401 A7 2.09686 0.00000 0.00000 -0.00001 -0.00001 2.09686 A8 2.10682 0.00001 0.00000 0.00002 0.00002 2.10684 A9 2.06549 0.00000 0.00000 -0.00004 -0.00004 2.06545 A10 2.06554 -0.00001 0.00000 -0.00008 -0.00008 2.06545 A11 2.10667 0.00001 0.00000 0.00017 0.00017 2.10684 A12 2.09691 -0.00001 0.00000 -0.00006 -0.00006 2.09686 A13 2.11119 0.00000 0.00000 -0.00007 -0.00007 2.11113 A14 2.12491 0.00001 0.00000 0.00029 0.00029 2.12521 A15 1.74429 -0.00003 0.00000 -0.00028 -0.00028 1.74401 A16 1.97871 -0.00001 0.00000 -0.00009 -0.00009 1.97862 A17 1.78125 0.00001 0.00000 0.00010 0.00010 1.78134 A18 1.52550 0.00002 0.00000 -0.00013 -0.00013 1.52537 A19 1.57229 0.00001 0.00000 -0.00020 -0.00020 1.57209 A20 1.56447 -0.00002 0.00000 -0.00046 -0.00046 1.56401 A21 1.91783 0.00000 0.00000 0.00007 0.00007 1.91790 A22 1.99316 0.00000 0.00000 0.00009 0.00009 1.99325 A23 2.10561 -0.00001 0.00000 0.00013 0.00013 2.10574 A24 2.11011 0.00001 0.00000 0.00002 0.00002 2.11013 A25 1.91787 0.00001 0.00000 0.00003 0.00003 1.91790 A26 1.56444 -0.00001 0.00000 -0.00044 -0.00044 1.56401 A27 1.57116 0.00001 0.00000 0.00093 0.00093 1.57209 A28 2.11012 0.00000 0.00000 0.00001 0.00001 2.11013 A29 2.10584 0.00000 0.00000 -0.00010 -0.00010 2.10574 A30 1.99338 0.00000 0.00000 -0.00013 -0.00013 1.99325 D1 -2.73960 0.00000 0.00000 0.00007 0.00007 -2.73953 D2 0.58402 0.00000 0.00000 0.00023 0.00023 0.58425 D3 -0.01201 0.00001 0.00000 -0.00018 -0.00018 -0.01219 D4 -2.97157 0.00001 0.00000 -0.00003 -0.00003 -2.97159 D5 1.91929 -0.00001 0.00000 -0.00057 -0.00057 1.91871 D6 -1.04027 -0.00001 0.00000 -0.00042 -0.00042 -1.04069 D7 -1.21859 0.00000 0.00000 0.00150 0.00151 -1.21709 D8 0.92720 0.00000 0.00000 0.00134 0.00134 0.92854 D9 2.92058 0.00000 0.00000 0.00120 0.00120 2.92178 D10 3.08644 0.00000 0.00000 0.00141 0.00141 3.08785 D11 -1.05096 0.00000 0.00000 0.00125 0.00125 -1.04971 D12 0.94243 0.00000 0.00000 0.00111 0.00111 0.94354 D13 0.90722 0.00000 0.00000 0.00160 0.00160 0.90882 D14 3.05301 0.00000 0.00000 0.00143 0.00143 3.05444 D15 -1.23679 0.00000 0.00000 0.00130 0.00130 -1.23549 D16 2.96284 0.00000 0.00000 -0.00022 -0.00022 2.96261 D17 0.00038 0.00000 0.00000 -0.00038 -0.00038 0.00000 D18 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D19 -2.96238 0.00000 0.00000 -0.00023 -0.00023 -2.96261 D20 2.97187 0.00000 0.00000 -0.00028 -0.00028 2.97159 D21 -0.58435 0.00000 0.00000 0.00010 0.00010 -0.58425 D22 1.04086 0.00001 0.00000 -0.00017 -0.00017 1.04069 D23 0.01263 0.00000 0.00000 -0.00044 -0.00044 0.01219 D24 2.73959 0.00000 0.00000 -0.00006 -0.00006 2.73953 D25 -1.91838 0.00000 0.00000 -0.00033 -0.00033 -1.91871 D26 1.23391 0.00000 0.00000 0.00158 0.00158 1.23549 D27 -3.05611 0.00000 0.00000 0.00167 0.00167 -3.05445 D28 -0.91033 0.00000 0.00000 0.00151 0.00151 -0.90882 D29 -0.94526 0.00000 0.00000 0.00172 0.00172 -0.94354 D30 1.04790 0.00000 0.00000 0.00181 0.00181 1.04971 D31 -3.08951 0.00001 0.00000 0.00165 0.00165 -3.08785 D32 -2.92363 0.00001 0.00000 0.00184 0.00184 -2.92179 D33 -0.93047 0.00001 0.00000 0.00193 0.00193 -0.92854 D34 1.21532 0.00001 0.00000 0.00177 0.00177 1.21708 D35 0.00177 0.00000 0.00000 -0.00177 -0.00177 0.00000 D36 -1.77918 0.00001 0.00000 -0.00125 -0.00125 -1.78043 D37 1.78910 0.00001 0.00000 -0.00063 -0.00063 1.78847 D38 -1.78684 -0.00001 0.00000 -0.00163 -0.00163 -1.78847 D39 2.71540 -0.00001 0.00000 -0.00111 -0.00111 2.71429 D40 0.00049 0.00000 0.00000 -0.00048 -0.00048 0.00000 D41 1.78273 -0.00001 0.00000 -0.00230 -0.00230 1.78043 D42 0.00178 -0.00001 0.00000 -0.00177 -0.00177 0.00000 D43 -2.71314 0.00000 0.00000 -0.00115 -0.00115 -2.71429 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002824 0.001800 NO RMS Displacement 0.000863 0.001200 YES Predicted change in Energy=-1.101999D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.111496 -0.654499 0.000425 2 1 0 -1.427883 -1.023813 0.970963 3 1 0 -1.223074 0.416127 -0.108502 4 6 0 -0.232168 -1.360971 -0.794202 5 1 0 0.355126 -0.844869 -1.553217 6 6 0 -0.234920 -2.772075 -0.794106 7 1 0 0.350355 -3.290568 -1.553051 8 6 0 -1.116999 -3.475004 0.000616 9 1 0 -1.232752 -4.545201 -0.108165 10 1 0 -1.431942 -3.104326 0.971103 11 6 0 -2.951584 -2.752099 -0.763445 12 1 0 -2.788870 -3.304752 -1.680889 13 1 0 -3.480311 -3.307103 0.001321 14 6 0 -2.948889 -1.370344 -0.763537 15 1 0 -3.475446 -0.813180 0.001156 16 1 0 -2.784021 -0.818452 -1.681055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085558 0.000000 3 H 1.081921 1.811247 0.000000 4 C 1.379766 2.158522 2.147127 0.000000 5 H 2.145000 3.095581 2.483551 1.089669 0.000000 6 C 2.425654 2.755912 3.407511 1.411107 2.153725 7 H 3.391041 3.830268 4.278082 2.153725 2.445704 8 C 2.820510 2.654535 3.894105 2.425654 3.391041 9 H 3.894105 3.688193 4.961337 3.407511 4.278082 10 H 2.654535 2.080517 3.688192 2.755911 3.830268 11 C 2.892982 2.883888 3.668017 3.054735 3.898153 12 H 3.558685 3.753304 4.332327 3.331850 3.994000 13 H 3.556345 3.219640 4.355413 3.869202 4.815575 14 C 2.114730 2.332817 2.568849 2.716911 3.437475 15 H 2.369269 2.275392 2.568346 3.384010 4.134049 16 H 2.377308 2.985713 2.536467 2.755502 3.141860 6 7 8 9 10 6 C 0.000000 7 H 1.089669 0.000000 8 C 1.379766 2.145000 0.000000 9 H 2.147127 2.483551 1.081921 0.000000 10 H 2.158522 3.095581 1.085558 1.811247 0.000000 11 C 2.716911 3.437475 2.114731 2.568850 2.332817 12 H 2.755501 3.141859 2.377309 2.536469 2.985714 13 H 3.384010 4.134048 2.369270 2.568345 2.275393 14 C 3.054736 3.898154 2.892982 3.668017 2.883886 15 H 3.869201 4.815575 3.556343 4.355411 3.219636 16 H 3.331852 3.994003 3.558686 4.332329 3.753303 11 12 13 14 15 11 C 0.000000 12 H 1.083330 0.000000 13 H 1.082797 1.818771 0.000000 14 C 1.381757 2.146875 2.149058 0.000000 15 H 2.149058 3.083600 2.493927 1.082797 0.000000 16 H 2.146875 2.486304 3.083600 1.083330 1.818771 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 -0.379560 -1.410290 0.509682 2 1 0 -0.063895 -1.040359 1.480220 3 1 0 -0.265894 -2.480696 0.400755 4 6 0 -1.260266 -0.705535 -0.284945 5 1 0 -1.846551 -1.222783 -1.043960 6 6 0 -1.260267 0.705572 -0.284849 7 1 0 -1.846553 1.222922 -1.043794 8 6 0 -0.379562 1.410220 0.509873 9 1 0 -0.265897 2.480641 0.401092 10 1 0 -0.063896 1.040158 1.480361 11 6 0 1.456431 0.690897 -0.254188 12 1 0 1.292639 1.243231 -1.171632 13 1 0 1.984074 1.246931 0.510578 14 6 0 1.456432 -0.690860 -0.254280 15 1 0 1.984075 -1.246996 0.510413 16 1 0 1.292642 -1.243073 -1.171798 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991507 3.8661931 2.4556559 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 144.0469921742 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 1\Method 2\TS_2_Dielsalder_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000027 -0.000026 -0.000977 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.112860179680 A.U. after 11 cycles NFock= 10 Conv=0.64D-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 0.000000017 0.000000036 -0.000000002 2 1 -0.000000004 -0.000000002 0.000000004 3 1 0.000000011 0.000000010 0.000000010 4 6 0.000000032 -0.000000047 -0.000000006 5 1 -0.000000003 0.000000000 0.000000005 6 6 -0.000000010 -0.000000004 0.000000029 7 1 0.000000005 0.000000003 0.000000001 8 6 0.000000026 0.000000023 -0.000000042 9 1 0.000000014 -0.000000004 0.000000001 10 1 0.000000004 -0.000000019 0.000000014 11 6 -0.000000009 -0.000000065 0.000000021 12 1 -0.000000013 -0.000000005 -0.000000009 13 1 0.000000003 -0.000000003 0.000000008 14 6 -0.000000061 0.000000047 -0.000000028 15 1 -0.000000019 0.000000015 -0.000000006 16 1 0.000000005 0.000000017 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000065 RMS 0.000000022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000089 RMS 0.000000015 Search for a saddle point. Step number 2 out of a maximum of 99 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 --- -0.10200 0.00172 0.00750 0.00995 0.01027 Eigenvalues --- 0.01719 0.01915 0.02329 0.02699 0.02799 Eigenvalues --- 0.03031 0.03066 0.03218 0.04149 0.04158 Eigenvalues --- 0.04302 0.04757 0.04799 0.05106 0.06053 Eigenvalues --- 0.06091 0.06244 0.07166 0.08993 0.10732 Eigenvalues --- 0.11015 0.12591 0.13265 0.25790 0.25891 Eigenvalues --- 0.25936 0.26063 0.26621 0.27253 0.27335 Eigenvalues --- 0.27569 0.27905 0.28108 0.40489 0.56155 Eigenvalues --- 0.56702 0.64386 Eigenvectors required to have negative eigenvalues: R11 R4 R14 R6 D43 1 0.59282 0.59247 -0.16024 0.15736 -0.15634 D39 D21 D2 R8 R3 1 0.15600 0.13974 -0.13970 -0.13650 -0.13632 RFO step: Lambda0=1.181693632D-14 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R2 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R3 2.60738 0.00000 0.00000 0.00000 0.00000 2.60738 R4 3.99626 0.00000 0.00000 0.00000 0.00000 3.99626 R5 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R6 2.66661 0.00000 0.00000 0.00000 0.00000 2.66661 R7 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R8 2.60738 0.00000 0.00000 0.00000 0.00000 2.60738 R9 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R10 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R11 3.99626 0.00000 0.00000 0.00000 0.00000 3.99626 R12 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R13 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R14 2.61114 0.00000 0.00000 0.00000 0.00000 2.61114 R15 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R16 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 A1 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A2 2.12521 0.00000 0.00000 0.00000 0.00000 2.12521 A3 1.52537 0.00000 0.00000 0.00000 0.00000 1.52537 A4 2.11113 0.00000 0.00000 0.00000 0.00000 2.11113 A5 1.78134 0.00000 0.00000 0.00000 0.00000 1.78134 A6 1.74401 0.00000 0.00000 0.00000 0.00000 1.74401 A7 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A8 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A9 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A10 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A11 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A12 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A13 2.11113 0.00000 0.00000 0.00000 0.00000 2.11113 A14 2.12521 0.00000 0.00000 0.00000 0.00000 2.12521 A15 1.74401 0.00000 0.00000 0.00000 0.00000 1.74401 A16 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A17 1.78134 0.00000 0.00000 0.00000 0.00000 1.78134 A18 1.52537 0.00000 0.00000 0.00000 0.00000 1.52537 A19 1.57209 0.00000 0.00000 0.00000 0.00000 1.57209 A20 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A21 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A22 1.99325 0.00000 0.00000 0.00000 0.00000 1.99325 A23 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A24 2.11013 0.00000 0.00000 0.00000 0.00000 2.11013 A25 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A26 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A27 1.57209 0.00000 0.00000 0.00000 0.00000 1.57209 A28 2.11013 0.00000 0.00000 0.00000 0.00000 2.11013 A29 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A30 1.99325 0.00000 0.00000 0.00000 0.00000 1.99325 D1 -2.73953 0.00000 0.00000 0.00000 0.00000 -2.73953 D2 0.58425 0.00000 0.00000 0.00000 0.00000 0.58425 D3 -0.01219 0.00000 0.00000 0.00000 0.00000 -0.01219 D4 -2.97159 0.00000 0.00000 0.00000 0.00000 -2.97159 D5 1.91871 0.00000 0.00000 0.00000 0.00000 1.91871 D6 -1.04069 0.00000 0.00000 0.00000 0.00000 -1.04069 D7 -1.21709 0.00000 0.00000 0.00000 0.00000 -1.21709 D8 0.92854 0.00000 0.00000 0.00000 0.00000 0.92854 D9 2.92178 0.00000 0.00000 0.00000 0.00000 2.92179 D10 3.08785 0.00000 0.00000 0.00000 0.00000 3.08785 D11 -1.04971 0.00000 0.00000 0.00000 0.00000 -1.04971 D12 0.94354 0.00000 0.00000 0.00000 0.00000 0.94354 D13 0.90882 0.00000 0.00000 0.00000 0.00000 0.90882 D14 3.05444 0.00000 0.00000 0.00000 0.00000 3.05445 D15 -1.23549 0.00000 0.00000 0.00000 0.00000 -1.23549 D16 2.96261 0.00000 0.00000 0.00000 0.00000 2.96261 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -2.96261 0.00000 0.00000 0.00000 0.00000 -2.96261 D20 2.97159 0.00000 0.00000 0.00000 0.00000 2.97159 D21 -0.58425 0.00000 0.00000 0.00000 0.00000 -0.58425 D22 1.04069 0.00000 0.00000 0.00000 0.00000 1.04069 D23 0.01219 0.00000 0.00000 0.00000 0.00000 0.01219 D24 2.73953 0.00000 0.00000 0.00000 0.00000 2.73953 D25 -1.91871 0.00000 0.00000 0.00000 0.00000 -1.91871 D26 1.23549 0.00000 0.00000 0.00000 0.00000 1.23549 D27 -3.05445 0.00000 0.00000 0.00000 0.00000 -3.05445 D28 -0.90882 0.00000 0.00000 0.00000 0.00000 -0.90882 D29 -0.94354 0.00000 0.00000 0.00000 0.00000 -0.94354 D30 1.04971 0.00000 0.00000 0.00000 0.00000 1.04971 D31 -3.08785 0.00000 0.00000 0.00000 0.00000 -3.08785 D32 -2.92179 0.00000 0.00000 0.00000 0.00000 -2.92179 D33 -0.92854 0.00000 0.00000 0.00000 0.00000 -0.92854 D34 1.21708 0.00000 0.00000 0.00000 0.00000 1.21709 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -1.78043 0.00000 0.00000 0.00000 0.00000 -1.78043 D37 1.78847 0.00000 0.00000 0.00000 0.00000 1.78847 D38 -1.78847 0.00000 0.00000 0.00000 0.00000 -1.78847 D39 2.71429 0.00000 0.00000 0.00000 0.00000 2.71429 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 1.78043 0.00000 0.00000 0.00000 0.00000 1.78043 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 -2.71429 0.00000 0.00000 0.00000 0.00000 -2.71429 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000003 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-1.330191D-13 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) 2.1147 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4111 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R8 R(6,8) 1.3798 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0819 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0856 -DE/DX = 0.0 ! ! R11 R(8,11) 2.1147 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0833 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0828 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0828 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3664 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7654 -DE/DX = 0.0 ! ! A3 A(2,1,14) 87.3974 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.9586 -DE/DX = 0.0 ! ! A5 A(3,1,14) 102.0635 -DE/DX = 0.0 ! ! A6 A(4,1,14) 99.9244 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.141 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.7131 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.3418 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.3418 -DE/DX = 0.0 ! ! A11 A(4,6,8) 120.7131 -DE/DX = 0.0 ! ! A12 A(7,6,8) 120.141 -DE/DX = 0.0 ! ! A13 A(6,8,9) 120.9586 -DE/DX = 0.0 ! ! A14 A(6,8,10) 121.7654 -DE/DX = 0.0 ! ! A15 A(6,8,11) 99.9243 -DE/DX = 0.0 ! ! A16 A(9,8,10) 113.3664 -DE/DX = 0.0 ! ! A17 A(9,8,11) 102.0635 -DE/DX = 0.0 ! ! A18 A(10,8,11) 87.3974 -DE/DX = 0.0 ! ! A19 A(8,11,12) 90.0739 -DE/DX = 0.0 ! ! A20 A(8,11,13) 89.6109 -DE/DX = 0.0 ! ! A21 A(8,11,14) 109.8875 -DE/DX = 0.0 ! ! A22 A(12,11,13) 114.2046 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.65 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.9015 -DE/DX = 0.0 ! ! A25 A(1,14,11) 109.8875 -DE/DX = 0.0 ! ! A26 A(1,14,15) 89.611 -DE/DX = 0.0 ! ! A27 A(1,14,16) 90.0739 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.9015 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.65 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.2046 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -156.9635 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 33.4751 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.6984 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -170.2598 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) 109.9342 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) -59.6271 -DE/DX = 0.0 ! ! D7 D(2,1,14,11) -69.7339 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) 53.2012 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) 167.4059 -DE/DX = 0.0 ! ! D10 D(3,1,14,11) 176.9209 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) -60.144 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) 54.0607 -DE/DX = 0.0 ! ! D13 D(4,1,14,11) 52.0716 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) 175.0068 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) -70.7885 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 169.7453 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 0.0 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 0.0 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) -169.7453 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) 170.2598 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) -33.475 -DE/DX = 0.0 ! ! D22 D(4,6,8,11) 59.6271 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) 0.6985 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) 156.9636 -DE/DX = 0.0 ! ! D25 D(7,6,8,11) -109.9342 -DE/DX = 0.0 ! ! D26 D(6,8,11,12) 70.7884 -DE/DX = 0.0 ! ! D27 D(6,8,11,13) -175.0069 -DE/DX = 0.0 ! ! D28 D(6,8,11,14) -52.0718 -DE/DX = 0.0 ! ! D29 D(9,8,11,12) -54.0609 -DE/DX = 0.0 ! ! D30 D(9,8,11,13) 60.1438 -DE/DX = 0.0 ! ! D31 D(9,8,11,14) -176.921 -DE/DX = 0.0 ! ! D32 D(10,8,11,12) -167.4061 -DE/DX = 0.0 ! ! D33 D(10,8,11,13) -53.2014 -DE/DX = 0.0 ! ! D34 D(10,8,11,14) 69.7338 -DE/DX = 0.0 ! ! D35 D(8,11,14,1) 0.0001 -DE/DX = 0.0 ! ! D36 D(8,11,14,15) -102.0109 -DE/DX = 0.0 ! ! D37 D(8,11,14,16) 102.4718 -DE/DX = 0.0 ! ! D38 D(12,11,14,1) -102.4716 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 155.5174 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.0001 -DE/DX = 0.0 ! ! D41 D(13,11,14,1) 102.0111 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 0.0 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -155.5173 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.111496 -0.654499 0.000425 2 1 0 -1.427883 -1.023813 0.970963 3 1 0 -1.223074 0.416127 -0.108502 4 6 0 -0.232168 -1.360971 -0.794202 5 1 0 0.355126 -0.844869 -1.553217 6 6 0 -0.234920 -2.772075 -0.794106 7 1 0 0.350355 -3.290568 -1.553051 8 6 0 -1.116999 -3.475004 0.000616 9 1 0 -1.232752 -4.545201 -0.108165 10 1 0 -1.431942 -3.104326 0.971103 11 6 0 -2.951584 -2.752099 -0.763445 12 1 0 -2.788870 -3.304752 -1.680889 13 1 0 -3.480311 -3.307103 0.001321 14 6 0 -2.948889 -1.370344 -0.763537 15 1 0 -3.475446 -0.813180 0.001156 16 1 0 -2.784021 -0.818452 -1.681055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085558 0.000000 3 H 1.081921 1.811247 0.000000 4 C 1.379766 2.158522 2.147127 0.000000 5 H 2.145000 3.095581 2.483551 1.089669 0.000000 6 C 2.425654 2.755912 3.407511 1.411107 2.153725 7 H 3.391041 3.830268 4.278082 2.153725 2.445704 8 C 2.820510 2.654535 3.894105 2.425654 3.391041 9 H 3.894105 3.688193 4.961337 3.407511 4.278082 10 H 2.654535 2.080517 3.688192 2.755911 3.830268 11 C 2.892982 2.883888 3.668017 3.054735 3.898153 12 H 3.558685 3.753304 4.332327 3.331850 3.994000 13 H 3.556345 3.219640 4.355413 3.869202 4.815575 14 C 2.114730 2.332817 2.568849 2.716911 3.437475 15 H 2.369269 2.275392 2.568346 3.384010 4.134049 16 H 2.377308 2.985713 2.536467 2.755502 3.141860 6 7 8 9 10 6 C 0.000000 7 H 1.089669 0.000000 8 C 1.379766 2.145000 0.000000 9 H 2.147127 2.483551 1.081921 0.000000 10 H 2.158522 3.095581 1.085558 1.811247 0.000000 11 C 2.716911 3.437475 2.114731 2.568850 2.332817 12 H 2.755501 3.141859 2.377309 2.536469 2.985714 13 H 3.384010 4.134048 2.369270 2.568345 2.275393 14 C 3.054736 3.898154 2.892982 3.668017 2.883886 15 H 3.869201 4.815575 3.556343 4.355411 3.219636 16 H 3.331852 3.994003 3.558686 4.332329 3.753303 11 12 13 14 15 11 C 0.000000 12 H 1.083330 0.000000 13 H 1.082797 1.818771 0.000000 14 C 1.381757 2.146875 2.149058 0.000000 15 H 2.149058 3.083600 2.493927 1.082797 0.000000 16 H 2.146875 2.486304 3.083600 1.083330 1.818771 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 -0.379560 -1.410290 0.509682 2 1 0 -0.063895 -1.040359 1.480220 3 1 0 -0.265894 -2.480696 0.400755 4 6 0 -1.260266 -0.705535 -0.284945 5 1 0 -1.846551 -1.222783 -1.043960 6 6 0 -1.260267 0.705572 -0.284849 7 1 0 -1.846553 1.222922 -1.043794 8 6 0 -0.379562 1.410220 0.509873 9 1 0 -0.265897 2.480641 0.401092 10 1 0 -0.063896 1.040158 1.480361 11 6 0 1.456431 0.690897 -0.254188 12 1 0 1.292639 1.243231 -1.171632 13 1 0 1.984074 1.246931 0.510578 14 6 0 1.456432 -0.690860 -0.254280 15 1 0 1.984075 -1.246996 0.510413 16 1 0 1.292642 -1.243073 -1.171798 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991507 3.8661931 2.4556559 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -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 -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 1 1 C 1S 0.34936 -0.08932 0.47058 0.36868 0.04134 2 1PX -0.04148 0.11784 -0.05604 0.05849 -0.16479 3 1PY 0.09846 -0.03982 -0.01112 -0.08495 0.02308 4 1PZ -0.05783 0.03545 -0.05756 0.12101 -0.05066 5 2 H 1S 0.16153 -0.00775 0.17524 0.23629 -0.03396 6 3 H 1S 0.12145 -0.01629 0.22680 0.21652 -0.00735 7 4 C 1S 0.42077 -0.30402 0.28784 -0.26962 0.18319 8 1PX 0.08919 0.01585 0.08312 0.14991 -0.01603 9 1PY 0.06851 -0.06943 -0.20466 -0.20396 -0.12114 10 1PZ 0.05899 -0.01163 0.06467 0.17735 0.00870 11 5 H 1S 0.13872 -0.12363 0.13519 -0.18306 0.11911 12 6 C 1S 0.42077 -0.30402 -0.28784 -0.26962 -0.18319 13 1PX 0.08919 0.01584 -0.08312 0.14991 0.01603 14 1PY -0.06852 0.06944 -0.20465 0.20394 -0.12114 15 1PZ 0.05898 -0.01162 -0.06470 0.17737 -0.00872 16 7 H 1S 0.13872 -0.12363 -0.13519 -0.18306 -0.11911 17 8 C 1S 0.34936 -0.08932 -0.47058 0.36868 -0.04134 18 1PX -0.04148 0.11784 0.05604 0.05849 0.16479 19 1PY -0.09845 0.03982 -0.01113 0.08494 0.02307 20 1PZ -0.05785 0.03546 0.05756 0.12102 0.05066 21 9 H 1S 0.12145 -0.01629 -0.22680 0.21652 0.00735 22 10 H 1S 0.16153 -0.00775 -0.17524 0.23629 0.03396 23 11 C 1S 0.27704 0.50618 -0.11935 -0.12801 0.40900 24 1PX -0.04593 0.04485 0.03282 -0.05737 0.03695 25 1PY -0.06286 -0.14402 -0.08516 0.08314 0.27844 26 1PZ 0.01256 -0.00511 -0.01094 0.06221 -0.00318 27 12 H 1S 0.11892 0.19663 -0.08207 -0.05941 0.27196 28 13 H 1S 0.11321 0.21069 -0.07933 -0.01904 0.28971 29 14 C 1S 0.27704 0.50618 0.11935 -0.12801 -0.40900 30 1PX -0.04593 0.04485 -0.03282 -0.05737 -0.03695 31 1PY 0.06285 0.14402 -0.08517 -0.08315 0.27844 32 1PZ 0.01257 -0.00509 0.01093 0.06220 0.00322 33 15 H 1S 0.11321 0.21069 0.07933 -0.01904 -0.28971 34 16 H 1S 0.11892 0.19663 0.08207 -0.05941 -0.27196 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 1 1 C 1S -0.23981 0.06010 -0.00922 -0.00422 0.02878 2 1PX -0.14993 -0.01551 0.08313 0.24095 0.00977 3 1PY 0.11919 -0.34622 -0.09874 -0.04819 -0.04905 4 1PZ -0.25300 -0.15538 0.15880 0.30679 0.14785 5 2 H 1S -0.24393 -0.14806 0.10463 0.23686 0.10529 6 3 H 1S -0.18742 0.26313 0.05771 0.03526 0.03389 7 4 C 1S 0.28060 0.00137 0.02506 -0.01989 -0.01978 8 1PX -0.07047 -0.13026 -0.20767 -0.18651 -0.14028 9 1PY -0.16662 -0.29722 0.03802 0.28612 -0.05529 10 1PZ -0.11741 -0.23165 -0.13228 -0.16007 -0.07083 11 5 H 1S 0.25961 0.24392 0.13830 0.04722 0.10223 12 6 C 1S -0.28060 0.00137 0.02506 -0.01989 -0.01978 13 1PX 0.07047 -0.13026 -0.20767 -0.18651 -0.14028 14 1PY -0.16664 0.29725 -0.03800 -0.28610 0.05530 15 1PZ 0.11738 -0.23161 -0.13228 -0.16010 -0.07082 16 7 H 1S -0.25961 0.24392 0.13830 0.04722 0.10223 17 8 C 1S 0.23981 0.06010 -0.00922 -0.00422 0.02878 18 1PX 0.14993 -0.01551 0.08313 0.24095 0.00977 19 1PY 0.11916 0.34624 0.09872 0.04814 0.04903 20 1PZ 0.25301 -0.15534 0.15882 0.30679 0.14786 21 9 H 1S 0.18742 0.26313 0.05771 0.03526 0.03389 22 10 H 1S 0.24393 -0.14806 0.10463 0.23686 0.10529 23 11 C 1S -0.14379 0.01035 -0.00305 -0.02074 0.02208 24 1PX -0.03183 0.00558 0.20028 -0.10988 -0.11572 25 1PY -0.09366 0.09573 0.04462 0.19081 -0.56139 26 1PZ 0.04972 -0.13627 0.42615 -0.22199 -0.02992 27 12 H 1S -0.12473 0.11913 -0.24209 0.19873 -0.17007 28 13 H 1S -0.07765 -0.02117 0.28216 -0.07456 -0.25521 29 14 C 1S 0.14379 0.01035 -0.00305 -0.02074 0.02208 30 1PX 0.03183 0.00558 0.20028 -0.10988 -0.11572 31 1PY -0.09365 -0.09571 -0.04468 -0.19078 0.56139 32 1PZ -0.04973 -0.13628 0.42614 -0.22201 -0.02985 33 15 H 1S 0.07765 -0.02117 0.28216 -0.07456 -0.25521 34 16 H 1S 0.12473 0.11913 -0.24209 0.19873 -0.17007 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 1 1 C 1S 0.05074 0.00702 -0.05268 -0.00573 -0.01051 2 1PX -0.08747 0.31288 0.11386 0.07425 0.10602 3 1PY 0.48468 -0.04634 0.01139 0.32991 0.05689 4 1PZ 0.11766 -0.22632 0.29471 0.03736 0.23674 5 2 H 1S 0.18668 -0.09126 0.20047 0.15849 0.18451 6 3 H 1S -0.34735 0.08495 -0.05380 -0.26969 -0.06257 7 4 C 1S 0.06367 -0.02309 0.06558 -0.04696 0.02028 8 1PX 0.14281 0.28460 -0.25121 0.04233 -0.14718 9 1PY 0.00404 0.18485 -0.02539 -0.38706 0.00539 10 1PZ 0.20132 -0.27621 -0.20665 -0.19846 -0.13754 11 5 H 1S -0.12695 -0.05447 0.27262 0.22248 0.16190 12 6 C 1S -0.06367 -0.02309 -0.06558 -0.04696 -0.02028 13 1PX -0.14281 0.28460 0.25121 0.04233 0.14718 14 1PY 0.00407 -0.18481 -0.02542 0.38709 0.00537 15 1PZ -0.20132 -0.27623 0.20666 -0.19841 0.13753 16 7 H 1S 0.12695 -0.05447 -0.27262 0.22248 -0.16190 17 8 C 1S -0.05074 0.00702 0.05268 -0.00573 0.01051 18 1PX 0.08747 0.31288 -0.11386 0.07425 -0.10601 19 1PY 0.48470 0.04637 0.01143 -0.32991 0.05692 20 1PZ -0.11760 -0.22632 -0.29470 0.03731 -0.23673 21 9 H 1S 0.34735 0.08495 0.05380 -0.26969 0.06257 22 10 H 1S -0.18668 -0.09127 -0.20047 0.15849 -0.18451 23 11 C 1S -0.02236 -0.01004 0.00109 -0.00357 0.00034 24 1PX -0.00028 -0.30321 -0.11920 -0.16841 0.15859 25 1PY -0.00353 -0.03418 0.00186 0.10864 0.00094 26 1PZ -0.04546 0.18959 -0.26980 0.04932 0.37576 27 12 H 1S 0.02447 -0.09169 0.19978 0.03132 -0.27944 28 13 H 1S -0.03497 -0.02500 -0.20544 0.00884 0.28240 29 14 C 1S 0.02236 -0.01004 -0.00109 -0.00357 -0.00034 30 1PX 0.00028 -0.30320 0.11920 -0.16841 -0.15859 31 1PY -0.00353 0.03416 0.00182 -0.10865 0.00099 32 1PZ 0.04546 0.18960 0.26979 0.04930 -0.37576 33 15 H 1S 0.03497 -0.02500 0.20544 0.00884 -0.28240 34 16 H 1S -0.02447 -0.09170 -0.19978 0.03131 0.27944 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 -0.05753 0.04447 0.08129 0.01821 -0.04925 2 1PX -0.46796 0.03524 0.47977 -0.03023 -0.34794 3 1PY -0.16008 0.03825 0.14471 0.00642 -0.09822 4 1PZ 0.26446 0.04251 -0.28370 0.02153 0.17996 5 2 H 1S -0.00662 0.09705 -0.01202 0.07275 0.01733 6 3 H 1S 0.04132 -0.00872 -0.00709 0.00185 -0.02129 7 4 C 1S -0.00048 -0.00637 0.00425 -0.01677 -0.05368 8 1PX -0.20655 0.34175 -0.22887 0.34359 0.30365 9 1PY -0.03530 0.02186 -0.04736 0.00930 0.00291 10 1PZ 0.25415 -0.29668 0.20906 -0.29255 -0.29858 11 5 H 1S -0.05374 0.00665 0.03355 0.01098 0.00101 12 6 C 1S 0.00048 -0.00637 0.00425 0.01677 0.05368 13 1PX 0.20656 0.34175 -0.22887 -0.34359 -0.30365 14 1PY -0.03526 -0.02181 0.04733 0.00926 0.00287 15 1PZ -0.25416 -0.29668 0.20907 0.29255 0.29858 16 7 H 1S 0.05374 0.00665 0.03355 -0.01098 -0.00101 17 8 C 1S 0.05753 0.04447 0.08129 -0.01821 0.04925 18 1PX 0.46796 0.03523 0.47977 0.03023 0.34794 19 1PY -0.16005 -0.03825 -0.14467 0.00642 -0.09820 20 1PZ -0.26448 0.04251 -0.28372 -0.02153 -0.17997 21 9 H 1S -0.04132 -0.00872 -0.00709 -0.00185 0.02129 22 10 H 1S 0.00662 0.09705 -0.01202 -0.07275 -0.01733 23 11 C 1S -0.02556 -0.07512 -0.04536 0.07011 -0.05848 24 1PX -0.21794 0.47729 0.21410 -0.48713 0.34845 25 1PY -0.02271 -0.09999 -0.04215 0.07027 -0.05630 26 1PZ 0.10898 -0.18587 -0.09089 0.19709 -0.14653 27 12 H 1S -0.07567 -0.02350 -0.04274 -0.03128 0.00195 28 13 H 1S -0.05218 -0.01008 -0.04855 -0.04306 -0.00079 29 14 C 1S 0.02556 -0.07512 -0.04536 -0.07011 0.05848 30 1PX 0.21795 0.47728 0.21409 0.48713 -0.34845 31 1PY -0.02270 0.10001 0.04216 0.07030 -0.05632 32 1PZ -0.10899 -0.18585 -0.09088 -0.19708 0.14652 33 15 H 1S 0.05218 -0.01009 -0.04855 0.04306 0.00079 34 16 H 1S 0.07567 -0.02350 -0.04274 0.03128 -0.00195 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 0.03955 -0.14401 -0.02920 -0.01866 -0.14537 2 1PX -0.13004 0.22025 0.00107 0.00919 0.10936 3 1PY 0.22591 -0.08929 0.00193 -0.03997 -0.40399 4 1PZ -0.02698 0.31187 -0.00552 -0.01830 -0.07995 5 2 H 1S -0.07519 -0.20588 0.01955 0.03862 0.28606 6 3 H 1S 0.24692 0.04557 0.02658 -0.02823 -0.29823 7 4 C 1S 0.14341 0.07214 -0.00624 0.02409 0.24199 8 1PX -0.05715 0.29672 -0.00662 0.00117 0.07230 9 1PY 0.56924 -0.06228 -0.03702 -0.01723 -0.15071 10 1PZ -0.04732 0.29514 0.00634 0.00458 0.06969 11 5 H 1S 0.11076 0.31075 -0.01451 -0.02076 -0.16610 12 6 C 1S -0.14341 0.07214 0.00624 0.02409 0.24199 13 1PX 0.05715 0.29672 0.00662 0.00117 0.07230 14 1PY 0.56923 0.06224 -0.03702 0.01723 0.15070 15 1PZ 0.04740 0.29515 -0.00635 0.00458 0.06971 16 7 H 1S -0.11076 0.31075 0.01451 -0.02076 -0.16610 17 8 C 1S -0.03955 -0.14401 0.02920 -0.01866 -0.14537 18 1PX 0.13004 0.22025 -0.00107 0.00919 0.10936 19 1PY 0.22591 0.08924 0.00193 0.03997 0.40400 20 1PZ 0.02701 0.31188 0.00552 -0.01830 -0.07989 21 9 H 1S -0.24692 0.04557 -0.02658 -0.02823 -0.29823 22 10 H 1S 0.07519 -0.20588 -0.01954 0.03862 0.28606 23 11 C 1S -0.01088 0.00309 -0.20516 -0.02493 -0.01620 24 1PX 0.00024 -0.01142 0.06816 -0.17224 0.00050 25 1PY 0.02359 0.00186 0.62749 -0.02128 -0.01620 26 1PZ -0.00049 -0.00453 -0.02599 -0.39928 0.04769 27 12 H 1S -0.00329 -0.00747 -0.16666 -0.36572 0.06333 28 13 H 1S -0.00908 0.00537 -0.16547 0.41242 -0.02796 29 14 C 1S 0.01088 0.00309 0.20516 -0.02493 -0.01620 30 1PX -0.00024 -0.01142 -0.06816 -0.17224 0.00050 31 1PY 0.02359 -0.00186 0.62749 0.02132 0.01620 32 1PZ 0.00049 -0.00453 0.02606 -0.39928 0.04769 33 15 H 1S 0.00908 0.00537 0.16548 0.41242 -0.02796 34 16 H 1S 0.00329 -0.00747 0.16666 -0.36573 0.06333 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 -0.21335 0.16686 0.39967 -0.00832 -0.18661 2 1PX 0.23204 0.01936 0.04589 0.01075 -0.05087 3 1PY -0.03875 0.11582 -0.14267 0.01539 0.36976 4 1PZ 0.34138 0.15118 0.14479 -0.01119 0.00782 5 2 H 1S -0.20145 -0.31414 -0.32121 -0.00304 0.02469 6 3 H 1S 0.14852 0.00142 -0.38442 0.00015 0.43425 7 4 C 1S 0.35223 -0.34028 -0.00627 -0.07378 -0.15139 8 1PX 0.24867 0.13164 -0.05832 0.04254 -0.07865 9 1PY -0.03120 -0.05532 0.03318 0.00473 -0.28446 10 1PZ 0.17389 0.15562 -0.08052 0.07036 -0.10165 11 5 H 1S -0.04822 0.39979 -0.05178 0.11422 -0.11028 12 6 C 1S -0.35223 0.34028 -0.00627 0.07378 0.15139 13 1PX -0.24867 -0.13164 -0.05832 -0.04254 0.07865 14 1PY -0.03118 -0.05530 -0.03317 0.00474 -0.28447 15 1PZ -0.17390 -0.15563 -0.08052 -0.07036 0.10161 16 7 H 1S 0.04822 -0.39979 -0.05178 -0.11422 0.11028 17 8 C 1S 0.21335 -0.16686 0.39967 0.00832 0.18661 18 1PX -0.23204 -0.01936 0.04589 -0.01075 0.05087 19 1PY -0.03871 0.11584 0.14265 0.01539 0.36976 20 1PZ -0.34138 -0.15117 0.14481 0.01119 -0.00777 21 9 H 1S -0.14852 -0.00142 -0.38442 -0.00016 -0.43425 22 10 H 1S 0.20145 0.31414 -0.32121 0.00304 -0.02469 23 11 C 1S 0.00714 -0.08897 0.09920 0.47079 0.02677 24 1PX 0.01919 -0.03850 0.02250 0.13199 -0.00498 25 1PY -0.00766 0.02378 0.06792 -0.03109 -0.04026 26 1PZ -0.00276 -0.01451 -0.01957 0.06229 -0.02915 27 12 H 1S -0.00440 0.03595 -0.10352 -0.25303 -0.01885 28 13 H 1S -0.00311 0.07165 -0.07822 -0.40772 0.02326 29 14 C 1S -0.00714 0.08897 0.09920 -0.47079 -0.02677 30 1PX -0.01919 0.03850 0.02250 -0.13199 0.00498 31 1PY -0.00766 0.02378 -0.06791 -0.03108 -0.04026 32 1PZ 0.00276 0.01451 -0.01958 -0.06230 0.02914 33 15 H 1S 0.00311 -0.07165 -0.07822 0.40772 -0.02326 34 16 H 1S 0.00440 -0.03595 -0.10352 0.25303 0.01885 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24462 0.24928 1 1 C 1S 0.09240 -0.00116 0.10171 -0.31167 2 1PX -0.12666 0.00464 0.04621 -0.02349 3 1PY -0.14321 -0.02438 0.01127 -0.08961 4 1PZ -0.22872 -0.01042 0.05691 -0.17360 5 2 H 1S 0.17201 0.01596 -0.12835 0.38437 6 3 H 1S -0.19917 -0.02438 -0.06166 0.10419 7 4 C 1S -0.29820 0.01265 0.01757 -0.06275 8 1PX 0.06809 0.01031 -0.03853 0.19802 9 1PY 0.24344 0.02371 -0.01496 0.05205 10 1PZ 0.12822 0.01399 -0.02865 0.26126 11 5 H 1S 0.39639 0.01093 -0.05133 0.28376 12 6 C 1S -0.29820 -0.01265 0.01757 0.06275 13 1PX 0.06809 -0.01031 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0.31154 16 7 H 1S -0.01274 -0.01954 0.00766 -0.01995 -0.01001 17 8 C 1S 0.01343 -0.00276 0.00708 -0.00748 -0.01580 18 1PX 0.01322 0.00241 0.00221 0.02565 0.02079 19 1PY -0.00996 0.01311 -0.01876 0.01552 0.00114 20 1PZ -0.00218 -0.00890 0.01476 0.00069 -0.01489 21 9 H 1S 0.00219 0.04892 -0.00308 0.06705 0.00972 22 10 H 1S 0.00060 -0.01653 0.03881 -0.01708 -0.03440 23 11 C 1S 0.00903 -0.00625 -0.03933 -0.00579 0.02949 24 1PX 0.00544 0.01330 0.21614 0.02322 -0.17256 25 1PY -0.01366 -0.00012 -0.02931 -0.00578 0.02462 26 1PZ -0.00214 -0.00548 -0.08630 -0.01110 0.06744 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 -0.02101 -0.00429 0.02367 30 1PX 0.00256 0.00221 -0.00769 0.00048 0.01322 31 1PY -0.00106 0.00068 0.02388 0.00599 -0.02096 32 1PZ -0.00025 0.00571 -0.00272 -0.00784 0.00324 33 15 H 1S 0.00681 0.00801 -0.03161 -0.00795 0.03353 34 16 H 1S 0.00619 0.00072 -0.02823 -0.00429 0.02079 11 12 13 14 15 11 5 H 1S 0.86250 12 6 C 1S -0.01954 1.10056 13 1PX 0.00766 -0.05278 1.00956 14 1PY 0.01995 0.02899 -0.02693 0.99309 15 1PZ -0.01000 -0.03460 0.00524 -0.02304 1.05069 16 7 H 1S -0.01510 0.56720 -0.42559 0.38010 -0.56404 17 8 C 1S 0.03982 0.29853 0.36413 0.23882 0.25172 18 1PX -0.05912 -0.33405 0.19625 -0.30660 -0.62769 19 1PY -0.02668 -0.25609 -0.34411 -0.06649 -0.12768 20 1PZ -0.02000 -0.27033 -0.51664 -0.18073 0.07699 21 9 H 1S -0.01274 -0.01343 -0.01604 -0.00252 -0.00266 22 10 H 1S 0.00759 0.00167 -0.02993 -0.00607 0.00069 23 11 C 1S 0.00346 -0.00181 -0.02101 0.00429 0.02367 24 1PX -0.00329 0.00221 -0.00769 -0.00049 0.01322 25 1PY 0.00007 -0.00068 -0.02388 0.00598 0.02096 26 1PZ 0.00161 0.00571 -0.00272 0.00784 0.00324 27 12 H 1S 0.00308 0.00072 -0.02823 0.00429 0.02079 28 13 H 1S 0.00247 0.00801 -0.03161 0.00795 0.03353 29 14 C 1S 0.00421 -0.00625 -0.03933 0.00579 0.02949 30 1PX -0.02530 0.01330 0.21614 -0.02319 -0.17257 31 1PY -0.00142 0.00012 0.02932 -0.00578 -0.02463 32 1PZ 0.00861 -0.00548 -0.08630 0.01109 0.06744 33 15 H 1S 0.00015 0.00203 0.00865 -0.00212 -0.00719 34 16 H 1S 0.00670 0.00161 0.00247 0.00098 -0.00104 16 17 18 19 20 16 7 H 1S 0.86250 17 8 C 1S -0.01270 1.12397 18 1PX 0.01420 0.03119 0.98519 19 1PY 0.00702 0.03049 -0.00294 1.08813 20 1PZ 0.02011 0.03544 0.02439 -0.04793 1.07114 21 9 H 1S -0.01991 0.55287 0.07278 0.80674 -0.10557 22 10 H 1S 0.07758 0.55216 0.24688 -0.30656 0.70766 23 11 C 1S 0.00421 0.01373 0.10899 -0.04825 -0.06671 24 1PX -0.02530 -0.13452 -0.39973 0.14905 0.22203 25 1PY 0.00142 0.01943 0.08577 -0.01733 -0.04992 26 1PZ 0.00861 0.04806 0.17386 -0.05799 -0.09433 27 12 H 1S 0.00670 0.00666 0.01389 -0.00271 -0.01080 28 13 H 1S 0.00015 -0.00044 0.02490 -0.00040 -0.01253 29 14 C 1S 0.00346 -0.00427 0.00868 0.00408 -0.01255 30 1PX -0.00329 0.03244 0.00866 -0.00738 0.01816 31 1PY -0.00007 0.00092 -0.02249 0.01018 0.01456 32 1PZ 0.00161 -0.01398 -0.00304 0.00282 -0.00979 33 15 H 1S 0.00247 0.00897 0.03439 -0.01417 -0.02080 34 16 H 1S 0.00308 0.00882 0.03340 -0.01341 -0.01842 21 22 23 24 25 21 9 H 1S 0.86534 22 10 H 1S -0.00634 0.85079 23 11 C 1S -0.00498 0.00531 1.11901 24 1PX 0.00256 -0.02224 0.01111 1.02286 25 1PY 0.00106 -0.00135 0.05838 0.00965 1.02276 26 1PZ -0.00025 0.01236 -0.00607 0.03903 -0.00816 27 12 H 1S 0.00619 0.00105 0.55445 -0.14444 0.39657 28 13 H 1S 0.00681 0.00609 0.55473 0.38393 0.39855 29 14 C 1S 0.00903 -0.00851 0.30558 -0.07397 -0.49432 30 1PX 0.00544 0.05383 -0.07397 0.66160 -0.05176 31 1PY 0.01366 0.00734 0.49432 0.05180 -0.64642 32 1PZ -0.00214 -0.01925 0.03032 -0.22478 0.02005 33 15 H 1S -0.00197 0.00585 -0.00971 0.01902 0.01500 34 16 H 1S -0.00233 0.00253 -0.00745 0.01684 0.01203 26 27 28 29 30 26 1PZ 1.11571 27 12 H 1S -0.69507 0.85614 28 13 H 1S 0.59515 -0.01059 0.86255 29 14 C 1S 0.03025 -0.00745 -0.00971 1.11901 30 1PX -0.22478 0.01684 0.01902 0.01111 1.02286 31 1PY -0.02016 -0.01203 -0.01500 -0.05837 -0.00965 32 1PZ 0.19358 0.00264 -0.01897 -0.00608 0.03903 33 15 H 1S -0.01896 0.07692 -0.02605 0.55473 0.38393 34 16 H 1S 0.00264 -0.02616 0.07692 0.55445 -0.14443 31 32 33 34 31 1PY 1.02275 32 1PZ 0.00815 1.11571 33 15 H 1S -0.39863 0.59510 0.86255 34 16 H 1S -0.39648 -0.69512 -0.01059 0.85614 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.00000 0.98519 3 1PY 0.00000 0.00000 1.08812 4 1PZ 0.00000 0.00000 0.00000 1.07115 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85079 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 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 1.00956 9 1PY 0.00000 0.00000 0.00000 0.99308 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.05070 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 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 1.00956 14 1PY 0.00000 0.00000 0.00000 0.99309 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.05069 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 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 H 1S 0.86250 17 8 C 1S 0.00000 1.12397 18 1PX 0.00000 0.00000 0.98519 19 1PY 0.00000 0.00000 0.00000 1.08813 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07114 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 0.86534 22 10 H 1S 0.00000 0.85079 23 11 C 1S 0.00000 0.00000 1.11901 24 1PX 0.00000 0.00000 0.00000 1.02286 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02276 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 1.11901 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02286 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 1.02275 32 1PZ 0.00000 1.11571 33 15 H 1S 0.00000 0.00000 0.86255 34 16 H 1S 0.00000 0.00000 0.00000 0.85614 Gross orbital populations: 1 1 1 C 1S 1.12397 2 1PX 0.98519 3 1PY 1.08812 4 1PZ 1.07115 5 2 H 1S 0.85079 6 3 H 1S 0.86534 7 4 C 1S 1.10056 8 1PX 1.00956 9 1PY 0.99308 10 1PZ 1.05070 11 5 H 1S 0.86250 12 6 C 1S 1.10056 13 1PX 1.00956 14 1PY 0.99309 15 1PZ 1.05069 16 7 H 1S 0.86250 17 8 C 1S 1.12397 18 1PX 0.98519 19 1PY 1.08813 20 1PZ 1.07114 21 9 H 1S 0.86534 22 10 H 1S 0.85079 23 11 C 1S 1.11901 24 1PX 1.02286 25 1PY 1.02276 26 1PZ 1.11571 27 12 H 1S 0.85614 28 13 H 1S 0.86255 29 14 C 1S 1.11901 30 1PX 1.02286 31 1PY 1.02275 32 1PZ 1.11571 33 15 H 1S 0.86255 34 16 H 1S 0.85614 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268441 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850794 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865341 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153904 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862497 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153905 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.862497 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268441 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865341 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850794 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280328 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 H 0.000000 0.000000 0.000000 0.000000 8 C 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 0.862551 0.000000 0.000000 0.000000 14 C 0.000000 4.280328 0.000000 0.000000 15 H 0.000000 0.000000 0.862552 0.000000 16 H 0.000000 0.000000 0.000000 0.856143 Mulliken charges: 1 1 C -0.268441 2 H 0.149206 3 H 0.134659 4 C -0.153904 5 H 0.137503 6 C -0.153905 7 H 0.137503 8 C -0.268441 9 H 0.134659 10 H 0.149206 11 C -0.280328 12 H 0.143857 13 H 0.137449 14 C -0.280328 15 H 0.137448 16 H 0.143857 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015424 4 C -0.016401 6 C -0.016402 8 C 0.015424 11 C 0.000977 14 C 0.000977 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5317 Y= 0.0000 Z= 0.1477 Tot= 0.5518 N-N= 1.440469921742D+02 E-N=-2.461439720496D+02 KE=-2.102706658931D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057660 -1.075206 2 O -0.952669 -0.971434 3 O -0.926217 -0.941260 4 O -0.805963 -0.818324 5 O -0.751843 -0.777569 6 O -0.656493 -0.680202 7 O -0.619263 -0.613090 8 O -0.588256 -0.586490 9 O -0.530476 -0.499586 10 O -0.512344 -0.489806 11 O -0.501746 -0.505152 12 O -0.462288 -0.453821 13 O -0.461049 -0.480588 14 O -0.440220 -0.447710 15 O -0.429249 -0.457708 16 O -0.327549 -0.360860 17 O -0.325330 -0.354729 18 V 0.017321 -0.260070 19 V 0.030666 -0.254564 20 V 0.098261 -0.218327 21 V 0.184947 -0.168040 22 V 0.193658 -0.188134 23 V 0.209698 -0.151705 24 V 0.210098 -0.237065 25 V 0.216293 -0.211597 26 V 0.218228 -0.178891 27 V 0.224918 -0.243705 28 V 0.229013 -0.244548 29 V 0.234956 -0.245859 30 V 0.238252 -0.189015 31 V 0.239728 -0.207081 32 V 0.244455 -0.201745 33 V 0.244616 -0.228607 34 V 0.249276 -0.209640 Total kinetic energy from orbitals=-2.102706658931D+01 1|1| IMPERIAL COLLEGE-CHWS-272|FTS|RPM6|ZDO|C6H10|RW1515|14-Nov-2017|0 ||# opt=(calcfc,ts) freq pm6 geom=connectivity gfprint integral=grid=u ltrafine pop=full||Title Card Required||0,1|C,-1.1114964723,-0.6544991 075,0.0004248307|H,-1.4278825267,-1.0238127638,0.9709627041|H,-1.22307 38129,0.4161266008,-0.1085023641|C,-0.2321677368,-1.3609711087,-0.7942 02084|H,0.3551257375,-0.8448686526,-1.5532172839|C,-0.234920367,-2.772 0754622,-0.7941062396|H,0.3503550861,-3.2905684344,-1.5530509572|C,-1. 116998701,-3.4750035236,0.0006161624|H,-1.2327522411,-4.5452005516,-0. 108165425|H,-1.4319421167,-3.1043260012,0.9711033056|C,-2.951584405,-2 .7520986167,-0.7634452492|H,-2.7888700256,-3.3047519,-1.6808890423|H,- 3.4803114341,-3.3071025699,0.0013210229|C,-2.9488890554,-1.3703442003, -0.7635371897|H,-3.4754460333,-0.8131802032,0.0011556661|H,-2.78402149 58,-0.818452185,-1.6810548568||Version=EM64W-G09RevD.01|State=1-A|HF=0 .1128602|RMSD=6.355e-009|RMSF=2.179e-008|Dipole=-0.2091793,0.0004121,0 .0581089|PG=C01 [X(C6H10)]||@ ... A MOLECULAR SYSTEM ... (PASSES) ... FROM ONE STATE OF EQUILIBRIUM TO ANOTHER ... BY MEANS OF ALL POSSIBLE INTERMEDIATE PATHS, BUT THE PATH MOST ECONOMICAL OF ENERGY WILL BE THE MORE OFTEN TRAVELED. -- HENRY EYRING, 1945 Job cpu time: 0 days 0 hours 0 minutes 52.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 11:44:14 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Uni 3\Comp\Exercise 1\Method 2\TS_2_Dielsalder_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1114964723,-0.6544991075,0.0004248307 H,0,-1.4278825267,-1.0238127638,0.9709627041 H,0,-1.2230738129,0.4161266008,-0.1085023641 C,0,-0.2321677368,-1.3609711087,-0.794202084 H,0,0.3551257375,-0.8448686526,-1.5532172839 C,0,-0.234920367,-2.7720754622,-0.7941062396 H,0,0.3503550861,-3.2905684344,-1.5530509572 C,0,-1.116998701,-3.4750035236,0.0006161624 H,0,-1.2327522411,-4.5452005516,-0.108165425 H,0,-1.4319421167,-3.1043260012,0.9711033056 C,0,-2.951584405,-2.7520986167,-0.7634452492 H,0,-2.7888700256,-3.3047519,-1.6808890423 H,0,-3.4803114341,-3.3071025699,0.0013210229 C,0,-2.9488890554,-1.3703442003,-0.7635371897 H,0,-3.4754460333,-0.8131802032,0.0011556661 H,0,-2.7840214958,-0.818452185,-1.6810548568 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) 2.1147 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0897 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.4111 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0897 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.3798 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0819 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.0856 calculate D2E/DX2 analytically ! ! R11 R(8,11) 2.1147 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0833 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0828 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.3818 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0828 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0833 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.3664 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.7654 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 87.3974 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.9586 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 102.0635 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 99.9244 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.141 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.7131 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.3418 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 118.3418 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 120.7131 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 120.141 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 120.9586 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 121.7654 calculate D2E/DX2 analytically ! ! A15 A(6,8,11) 99.9243 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 113.3664 calculate D2E/DX2 analytically ! ! A17 A(9,8,11) 102.0635 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 87.3974 calculate D2E/DX2 analytically ! ! A19 A(8,11,12) 90.0739 calculate D2E/DX2 analytically ! ! A20 A(8,11,13) 89.6109 calculate D2E/DX2 analytically ! ! A21 A(8,11,14) 109.8875 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 114.2046 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 120.65 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 120.9015 calculate D2E/DX2 analytically ! ! A25 A(1,14,11) 109.8875 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 89.611 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 90.0739 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 120.9015 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 120.65 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.2046 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -156.9635 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 33.4751 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -0.6984 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -170.2598 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) 109.9342 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) -59.6271 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,11) -69.7339 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) 53.2012 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) 167.4059 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,11) 176.9209 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) -60.144 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) 54.0607 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,11) 52.0716 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) 175.0068 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) -70.7885 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) 169.7453 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 0.0 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) 0.0 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) -169.7453 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,9) 170.2598 calculate D2E/DX2 analytically ! ! D21 D(4,6,8,10) -33.475 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,11) 59.6271 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) 0.6985 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) 156.9636 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,11) -109.9342 calculate D2E/DX2 analytically ! ! D26 D(6,8,11,12) 70.7884 calculate D2E/DX2 analytically ! ! D27 D(6,8,11,13) -175.0069 calculate D2E/DX2 analytically ! ! D28 D(6,8,11,14) -52.0718 calculate D2E/DX2 analytically ! ! D29 D(9,8,11,12) -54.0609 calculate D2E/DX2 analytically ! ! D30 D(9,8,11,13) 60.1438 calculate D2E/DX2 analytically ! ! D31 D(9,8,11,14) -176.921 calculate D2E/DX2 analytically ! ! D32 D(10,8,11,12) -167.4061 calculate D2E/DX2 analytically ! ! D33 D(10,8,11,13) -53.2014 calculate D2E/DX2 analytically ! ! D34 D(10,8,11,14) 69.7338 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,1) 0.0001 calculate D2E/DX2 analytically ! ! D36 D(8,11,14,15) -102.0109 calculate D2E/DX2 analytically ! ! D37 D(8,11,14,16) 102.4718 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,1) -102.4716 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) 155.5174 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 0.0001 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,1) 102.0111 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 0.0 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) -155.5173 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 -1.111496 -0.654499 0.000425 2 1 0 -1.427883 -1.023813 0.970963 3 1 0 -1.223074 0.416127 -0.108502 4 6 0 -0.232168 -1.360971 -0.794202 5 1 0 0.355126 -0.844869 -1.553217 6 6 0 -0.234920 -2.772075 -0.794106 7 1 0 0.350355 -3.290568 -1.553051 8 6 0 -1.116999 -3.475004 0.000616 9 1 0 -1.232752 -4.545201 -0.108165 10 1 0 -1.431942 -3.104326 0.971103 11 6 0 -2.951584 -2.752099 -0.763445 12 1 0 -2.788870 -3.304752 -1.680889 13 1 0 -3.480311 -3.307103 0.001321 14 6 0 -2.948889 -1.370344 -0.763537 15 1 0 -3.475446 -0.813180 0.001156 16 1 0 -2.784021 -0.818452 -1.681055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085558 0.000000 3 H 1.081921 1.811247 0.000000 4 C 1.379766 2.158522 2.147127 0.000000 5 H 2.145000 3.095581 2.483551 1.089669 0.000000 6 C 2.425654 2.755912 3.407511 1.411107 2.153725 7 H 3.391041 3.830268 4.278082 2.153725 2.445704 8 C 2.820510 2.654535 3.894105 2.425654 3.391041 9 H 3.894105 3.688193 4.961337 3.407511 4.278082 10 H 2.654535 2.080517 3.688192 2.755911 3.830268 11 C 2.892982 2.883888 3.668017 3.054735 3.898153 12 H 3.558685 3.753304 4.332327 3.331850 3.994000 13 H 3.556345 3.219640 4.355413 3.869202 4.815575 14 C 2.114730 2.332817 2.568849 2.716911 3.437475 15 H 2.369269 2.275392 2.568346 3.384010 4.134049 16 H 2.377308 2.985713 2.536467 2.755502 3.141860 6 7 8 9 10 6 C 0.000000 7 H 1.089669 0.000000 8 C 1.379766 2.145000 0.000000 9 H 2.147127 2.483551 1.081921 0.000000 10 H 2.158522 3.095581 1.085558 1.811247 0.000000 11 C 2.716911 3.437475 2.114731 2.568850 2.332817 12 H 2.755501 3.141859 2.377309 2.536469 2.985714 13 H 3.384010 4.134048 2.369270 2.568345 2.275393 14 C 3.054736 3.898154 2.892982 3.668017 2.883886 15 H 3.869201 4.815575 3.556343 4.355411 3.219636 16 H 3.331852 3.994003 3.558686 4.332329 3.753303 11 12 13 14 15 11 C 0.000000 12 H 1.083330 0.000000 13 H 1.082797 1.818771 0.000000 14 C 1.381757 2.146875 2.149058 0.000000 15 H 2.149058 3.083600 2.493927 1.082797 0.000000 16 H 2.146875 2.486304 3.083600 1.083330 1.818771 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 -0.379560 -1.410290 0.509682 2 1 0 -0.063895 -1.040359 1.480220 3 1 0 -0.265894 -2.480696 0.400755 4 6 0 -1.260266 -0.705535 -0.284945 5 1 0 -1.846551 -1.222783 -1.043960 6 6 0 -1.260267 0.705572 -0.284849 7 1 0 -1.846553 1.222922 -1.043794 8 6 0 -0.379562 1.410220 0.509873 9 1 0 -0.265897 2.480641 0.401092 10 1 0 -0.063896 1.040158 1.480361 11 6 0 1.456431 0.690897 -0.254188 12 1 0 1.292639 1.243231 -1.171632 13 1 0 1.984074 1.246931 0.510578 14 6 0 1.456432 -0.690860 -0.254280 15 1 0 1.984075 -1.246996 0.510413 16 1 0 1.292642 -1.243073 -1.171798 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991507 3.8661931 2.4556559 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.717264357044 -2.665061260347 0.963159643865 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 -0.120744420952 -1.965994182557 2.797210426108 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 -0.502465987874 -4.687835322951 0.757317077222 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 -2.381556945919 -1.333267906546 -0.538467602813 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 -3.489475423897 -2.310724114555 -1.972798461344 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 -2.381558978357 1.333337939950 -0.538286483231 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 -3.489479241581 2.310987468899 -1.972484149435 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 C8 Shell 8 SP 6 bf 17 - 20 -0.717267866327 2.664929784519 0.963521208345 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 H9 Shell 9 S 6 bf 21 - 21 -0.502472366586 4.687732090166 0.757953799776 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 -0.120745246321 1.965613536533 2.797476124518 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 2.752255942164 1.305605506704 -0.480345608369 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 2.442732889066 2.349366826942 -2.214063119650 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 3.749356631548 2.356358774519 0.964853201506 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 2.752257985154 -1.305536891086 -0.480519350743 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 3.749359229764 -2.356480463807 0.964540722491 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 2.442739258802 -2.349067652350 -2.214376463516 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 144.0469921742 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Uni 3\Comp\Exercise 1\Method 2\TS_2_Dielsalder_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=895192. 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) = 0.112860179681 A.U. after 2 cycles NFock= 1 Conv=0.16D-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=3.27D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.41D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.47D-07 Max=1.94D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=3.96D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.68D-09 Max=2.64D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 54.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -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 -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 1 1 C 1S 0.34936 -0.08932 0.47058 0.36868 0.04134 2 1PX -0.04148 0.11784 -0.05604 0.05849 -0.16479 3 1PY 0.09846 -0.03982 -0.01112 -0.08495 0.02308 4 1PZ -0.05783 0.03545 -0.05756 0.12101 -0.05066 5 2 H 1S 0.16153 -0.00775 0.17524 0.23629 -0.03396 6 3 H 1S 0.12145 -0.01629 0.22680 0.21652 -0.00735 7 4 C 1S 0.42077 -0.30402 0.28784 -0.26962 0.18319 8 1PX 0.08919 0.01585 0.08312 0.14991 -0.01603 9 1PY 0.06851 -0.06943 -0.20466 -0.20396 -0.12114 10 1PZ 0.05899 -0.01163 0.06467 0.17735 0.00870 11 5 H 1S 0.13872 -0.12363 0.13519 -0.18306 0.11911 12 6 C 1S 0.42077 -0.30402 -0.28784 -0.26962 -0.18319 13 1PX 0.08919 0.01584 -0.08312 0.14991 0.01603 14 1PY -0.06852 0.06944 -0.20465 0.20394 -0.12114 15 1PZ 0.05898 -0.01162 -0.06470 0.17737 -0.00872 16 7 H 1S 0.13872 -0.12363 -0.13519 -0.18306 -0.11911 17 8 C 1S 0.34936 -0.08932 -0.47058 0.36868 -0.04134 18 1PX -0.04148 0.11784 0.05604 0.05849 0.16479 19 1PY -0.09845 0.03982 -0.01113 0.08494 0.02307 20 1PZ -0.05785 0.03546 0.05756 0.12102 0.05066 21 9 H 1S 0.12145 -0.01629 -0.22680 0.21652 0.00735 22 10 H 1S 0.16153 -0.00775 -0.17524 0.23629 0.03396 23 11 C 1S 0.27704 0.50618 -0.11935 -0.12801 0.40900 24 1PX -0.04593 0.04485 0.03282 -0.05737 0.03695 25 1PY -0.06286 -0.14402 -0.08516 0.08314 0.27844 26 1PZ 0.01256 -0.00511 -0.01094 0.06221 -0.00318 27 12 H 1S 0.11892 0.19663 -0.08207 -0.05941 0.27196 28 13 H 1S 0.11321 0.21069 -0.07933 -0.01904 0.28971 29 14 C 1S 0.27704 0.50618 0.11935 -0.12801 -0.40900 30 1PX -0.04593 0.04485 -0.03282 -0.05737 -0.03695 31 1PY 0.06285 0.14402 -0.08517 -0.08315 0.27844 32 1PZ 0.01257 -0.00509 0.01093 0.06220 0.00322 33 15 H 1S 0.11321 0.21069 0.07933 -0.01904 -0.28971 34 16 H 1S 0.11892 0.19663 0.08207 -0.05941 -0.27196 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53048 -0.51234 1 1 C 1S -0.23981 0.06010 -0.00922 -0.00422 0.02878 2 1PX -0.14993 -0.01551 0.08313 0.24095 0.00977 3 1PY 0.11919 -0.34622 -0.09874 -0.04819 -0.04905 4 1PZ -0.25300 -0.15538 0.15880 0.30679 0.14785 5 2 H 1S -0.24393 -0.14806 0.10463 0.23686 0.10529 6 3 H 1S -0.18742 0.26313 0.05771 0.03526 0.03389 7 4 C 1S 0.28060 0.00137 0.02506 -0.01989 -0.01978 8 1PX -0.07047 -0.13026 -0.20767 -0.18651 -0.14028 9 1PY -0.16662 -0.29722 0.03802 0.28612 -0.05529 10 1PZ -0.11741 -0.23165 -0.13228 -0.16007 -0.07083 11 5 H 1S 0.25961 0.24392 0.13830 0.04722 0.10223 12 6 C 1S -0.28060 0.00137 0.02506 -0.01989 -0.01978 13 1PX 0.07047 -0.13026 -0.20767 -0.18651 -0.14028 14 1PY -0.16664 0.29725 -0.03800 -0.28610 0.05530 15 1PZ 0.11738 -0.23161 -0.13228 -0.16010 -0.07082 16 7 H 1S -0.25961 0.24392 0.13830 0.04722 0.10223 17 8 C 1S 0.23981 0.06010 -0.00922 -0.00422 0.02878 18 1PX 0.14993 -0.01551 0.08313 0.24095 0.00977 19 1PY 0.11916 0.34624 0.09872 0.04814 0.04903 20 1PZ 0.25301 -0.15534 0.15882 0.30679 0.14786 21 9 H 1S 0.18742 0.26313 0.05771 0.03526 0.03389 22 10 H 1S 0.24393 -0.14806 0.10463 0.23686 0.10529 23 11 C 1S -0.14379 0.01035 -0.00305 -0.02074 0.02208 24 1PX -0.03183 0.00558 0.20028 -0.10988 -0.11572 25 1PY -0.09366 0.09573 0.04462 0.19081 -0.56139 26 1PZ 0.04972 -0.13627 0.42615 -0.22199 -0.02992 27 12 H 1S -0.12473 0.11913 -0.24209 0.19873 -0.17007 28 13 H 1S -0.07765 -0.02117 0.28216 -0.07456 -0.25521 29 14 C 1S 0.14379 0.01035 -0.00305 -0.02074 0.02208 30 1PX 0.03183 0.00558 0.20028 -0.10988 -0.11572 31 1PY -0.09365 -0.09571 -0.04468 -0.19078 0.56139 32 1PZ -0.04973 -0.13628 0.42614 -0.22201 -0.02985 33 15 H 1S 0.07765 -0.02117 0.28216 -0.07456 -0.25521 34 16 H 1S 0.12473 0.11913 -0.24209 0.19873 -0.17007 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 1 1 C 1S 0.05074 0.00702 -0.05268 -0.00573 -0.01051 2 1PX -0.08747 0.31288 0.11386 0.07425 0.10602 3 1PY 0.48468 -0.04634 0.01139 0.32991 0.05689 4 1PZ 0.11766 -0.22632 0.29471 0.03736 0.23674 5 2 H 1S 0.18668 -0.09126 0.20047 0.15849 0.18451 6 3 H 1S -0.34735 0.08495 -0.05380 -0.26969 -0.06257 7 4 C 1S 0.06367 -0.02309 0.06558 -0.04696 0.02028 8 1PX 0.14281 0.28460 -0.25121 0.04233 -0.14718 9 1PY 0.00404 0.18485 -0.02539 -0.38706 0.00539 10 1PZ 0.20132 -0.27621 -0.20665 -0.19846 -0.13754 11 5 H 1S -0.12695 -0.05447 0.27262 0.22248 0.16190 12 6 C 1S -0.06367 -0.02309 -0.06558 -0.04696 -0.02028 13 1PX -0.14281 0.28460 0.25121 0.04233 0.14718 14 1PY 0.00407 -0.18481 -0.02542 0.38709 0.00537 15 1PZ -0.20132 -0.27623 0.20666 -0.19841 0.13753 16 7 H 1S 0.12695 -0.05447 -0.27262 0.22248 -0.16190 17 8 C 1S -0.05074 0.00702 0.05268 -0.00573 0.01051 18 1PX 0.08747 0.31288 -0.11386 0.07425 -0.10601 19 1PY 0.48470 0.04637 0.01143 -0.32991 0.05692 20 1PZ -0.11760 -0.22632 -0.29470 0.03731 -0.23673 21 9 H 1S 0.34735 0.08495 0.05380 -0.26969 0.06257 22 10 H 1S -0.18668 -0.09127 -0.20047 0.15849 -0.18451 23 11 C 1S -0.02236 -0.01004 0.00109 -0.00357 0.00034 24 1PX -0.00028 -0.30321 -0.11920 -0.16841 0.15859 25 1PY -0.00353 -0.03418 0.00186 0.10864 0.00094 26 1PZ -0.04546 0.18959 -0.26980 0.04932 0.37576 27 12 H 1S 0.02447 -0.09169 0.19978 0.03132 -0.27944 28 13 H 1S -0.03497 -0.02500 -0.20544 0.00884 0.28240 29 14 C 1S 0.02236 -0.01004 -0.00109 -0.00357 -0.00034 30 1PX 0.00028 -0.30320 0.11920 -0.16841 -0.15859 31 1PY -0.00353 0.03416 0.00182 -0.10865 0.00099 32 1PZ 0.04546 0.18960 0.26979 0.04930 -0.37576 33 15 H 1S 0.03497 -0.02500 0.20544 0.00884 -0.28240 34 16 H 1S -0.02447 -0.09170 -0.19978 0.03131 0.27944 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 -0.05753 0.04447 0.08129 -0.01821 -0.04925 2 1PX -0.46796 0.03524 0.47977 0.03023 -0.34794 3 1PY -0.16008 0.03825 0.14471 -0.00642 -0.09822 4 1PZ 0.26446 0.04251 -0.28370 -0.02153 0.17996 5 2 H 1S -0.00662 0.09705 -0.01202 -0.07275 0.01733 6 3 H 1S 0.04132 -0.00872 -0.00709 -0.00185 -0.02129 7 4 C 1S -0.00048 -0.00637 0.00425 0.01677 -0.05368 8 1PX -0.20655 0.34175 -0.22887 -0.34359 0.30365 9 1PY -0.03530 0.02186 -0.04736 -0.00930 0.00291 10 1PZ 0.25415 -0.29668 0.20906 0.29255 -0.29858 11 5 H 1S -0.05374 0.00665 0.03355 -0.01098 0.00101 12 6 C 1S 0.00048 -0.00637 0.00425 -0.01677 0.05368 13 1PX 0.20656 0.34175 -0.22887 0.34359 -0.30365 14 1PY -0.03526 -0.02181 0.04733 -0.00926 0.00287 15 1PZ -0.25416 -0.29668 0.20907 -0.29255 0.29858 16 7 H 1S 0.05374 0.00665 0.03355 0.01098 -0.00101 17 8 C 1S 0.05753 0.04447 0.08129 0.01821 0.04925 18 1PX 0.46796 0.03523 0.47977 -0.03023 0.34794 19 1PY -0.16005 -0.03825 -0.14467 -0.00642 -0.09820 20 1PZ -0.26448 0.04251 -0.28372 0.02153 -0.17997 21 9 H 1S -0.04132 -0.00872 -0.00709 0.00185 0.02129 22 10 H 1S 0.00662 0.09705 -0.01202 0.07275 -0.01733 23 11 C 1S -0.02556 -0.07512 -0.04536 -0.07011 -0.05848 24 1PX -0.21794 0.47729 0.21410 0.48713 0.34845 25 1PY -0.02271 -0.09999 -0.04215 -0.07027 -0.05630 26 1PZ 0.10898 -0.18587 -0.09089 -0.19709 -0.14653 27 12 H 1S -0.07567 -0.02350 -0.04274 0.03128 0.00195 28 13 H 1S -0.05218 -0.01008 -0.04855 0.04306 -0.00079 29 14 C 1S 0.02556 -0.07512 -0.04536 0.07011 0.05848 30 1PX 0.21795 0.47728 0.21409 -0.48713 -0.34845 31 1PY -0.02270 0.10001 0.04216 -0.07030 -0.05632 32 1PZ -0.10899 -0.18585 -0.09088 0.19708 0.14652 33 15 H 1S 0.05218 -0.01009 -0.04855 -0.04306 0.00079 34 16 H 1S 0.07567 -0.02350 -0.04274 -0.03128 -0.00195 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 0.03955 -0.14401 -0.02920 -0.01866 -0.14537 2 1PX -0.13004 0.22025 0.00107 0.00919 0.10936 3 1PY 0.22591 -0.08929 0.00193 -0.03997 -0.40399 4 1PZ -0.02698 0.31187 -0.00552 -0.01830 -0.07995 5 2 H 1S -0.07519 -0.20588 0.01955 0.03862 0.28606 6 3 H 1S 0.24692 0.04557 0.02658 -0.02823 -0.29823 7 4 C 1S 0.14341 0.07214 -0.00624 0.02409 0.24199 8 1PX -0.05715 0.29672 -0.00662 0.00117 0.07230 9 1PY 0.56924 -0.06228 -0.03702 -0.01723 -0.15071 10 1PZ -0.04732 0.29514 0.00634 0.00458 0.06969 11 5 H 1S 0.11076 0.31075 -0.01451 -0.02076 -0.16610 12 6 C 1S -0.14341 0.07214 0.00624 0.02409 0.24199 13 1PX 0.05715 0.29672 0.00662 0.00117 0.07230 14 1PY 0.56923 0.06224 -0.03702 0.01723 0.15070 15 1PZ 0.04740 0.29515 -0.00635 0.00458 0.06971 16 7 H 1S -0.11076 0.31075 0.01451 -0.02076 -0.16610 17 8 C 1S -0.03955 -0.14401 0.02920 -0.01866 -0.14537 18 1PX 0.13004 0.22025 -0.00107 0.00919 0.10936 19 1PY 0.22591 0.08924 0.00193 0.03997 0.40400 20 1PZ 0.02701 0.31188 0.00552 -0.01830 -0.07989 21 9 H 1S -0.24692 0.04557 -0.02658 -0.02823 -0.29823 22 10 H 1S 0.07519 -0.20588 -0.01954 0.03862 0.28606 23 11 C 1S -0.01088 0.00309 -0.20516 -0.02493 -0.01620 24 1PX 0.00024 -0.01142 0.06816 -0.17224 0.00050 25 1PY 0.02359 0.00186 0.62749 -0.02128 -0.01620 26 1PZ -0.00049 -0.00453 -0.02599 -0.39928 0.04769 27 12 H 1S -0.00329 -0.00747 -0.16666 -0.36572 0.06333 28 13 H 1S -0.00908 0.00537 -0.16547 0.41242 -0.02796 29 14 C 1S 0.01088 0.00309 0.20516 -0.02493 -0.01620 30 1PX -0.00024 -0.01142 -0.06816 -0.17224 0.00050 31 1PY 0.02359 -0.00186 0.62749 0.02132 0.01620 32 1PZ 0.00049 -0.00453 0.02606 -0.39928 0.04769 33 15 H 1S 0.00908 0.00537 0.16548 0.41242 -0.02796 34 16 H 1S 0.00329 -0.00747 0.16666 -0.36573 0.06333 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 -0.21335 0.16686 0.39967 -0.00832 -0.18661 2 1PX 0.23204 0.01936 0.04589 0.01075 -0.05087 3 1PY -0.03875 0.11582 -0.14267 0.01539 0.36976 4 1PZ 0.34138 0.15118 0.14479 -0.01119 0.00782 5 2 H 1S -0.20145 -0.31414 -0.32121 -0.00304 0.02469 6 3 H 1S 0.14852 0.00142 -0.38442 0.00016 0.43425 7 4 C 1S 0.35223 -0.34028 -0.00627 -0.07378 -0.15139 8 1PX 0.24867 0.13164 -0.05832 0.04254 -0.07865 9 1PY -0.03120 -0.05532 0.03318 0.00473 -0.28446 10 1PZ 0.17389 0.15562 -0.08052 0.07036 -0.10165 11 5 H 1S -0.04822 0.39979 -0.05178 0.11422 -0.11028 12 6 C 1S -0.35223 0.34028 -0.00627 0.07378 0.15139 13 1PX -0.24867 -0.13164 -0.05832 -0.04254 0.07865 14 1PY -0.03118 -0.05530 -0.03317 0.00474 -0.28447 15 1PZ -0.17390 -0.15563 -0.08052 -0.07036 0.10161 16 7 H 1S 0.04822 -0.39979 -0.05178 -0.11422 0.11028 17 8 C 1S 0.21335 -0.16686 0.39967 0.00832 0.18661 18 1PX -0.23204 -0.01936 0.04589 -0.01075 0.05087 19 1PY -0.03871 0.11584 0.14265 0.01539 0.36976 20 1PZ -0.34138 -0.15117 0.14481 0.01119 -0.00777 21 9 H 1S -0.14852 -0.00142 -0.38442 -0.00016 -0.43425 22 10 H 1S 0.20145 0.31414 -0.32121 0.00304 -0.02469 23 11 C 1S 0.00714 -0.08897 0.09920 0.47079 0.02677 24 1PX 0.01919 -0.03850 0.02250 0.13199 -0.00498 25 1PY -0.00766 0.02378 0.06792 -0.03109 -0.04026 26 1PZ -0.00276 -0.01451 -0.01957 0.06229 -0.02915 27 12 H 1S -0.00440 0.03595 -0.10352 -0.25303 -0.01885 28 13 H 1S -0.00311 0.07165 -0.07822 -0.40772 0.02326 29 14 C 1S -0.00714 0.08897 0.09920 -0.47079 -0.02677 30 1PX -0.01919 0.03850 0.02250 -0.13199 0.00498 31 1PY -0.00766 0.02378 -0.06791 -0.03108 -0.04026 32 1PZ 0.00276 0.01451 -0.01958 -0.06230 0.02914 33 15 H 1S 0.00311 -0.07165 -0.07822 0.40772 -0.02326 34 16 H 1S 0.00440 -0.03595 -0.10352 0.25303 0.01885 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24462 0.24928 1 1 C 1S 0.09240 -0.00116 0.10171 -0.31167 2 1PX -0.12666 0.00464 0.04621 -0.02349 3 1PY -0.14321 -0.02438 0.01127 -0.08961 4 1PZ -0.22872 -0.01042 0.05691 -0.17360 5 2 H 1S 0.17201 0.01596 -0.12835 0.38437 6 3 H 1S -0.19917 -0.02438 -0.06166 0.10419 7 4 C 1S -0.29820 0.01265 0.01757 -0.06275 8 1PX 0.06809 0.01031 -0.03853 0.19802 9 1PY 0.24344 0.02371 -0.01496 0.05205 10 1PZ 0.12822 0.01399 -0.02865 0.26126 11 5 H 1S 0.39639 0.01093 -0.05133 0.28376 12 6 C 1S -0.29820 -0.01265 0.01757 0.06275 13 1PX 0.06809 -0.01031 -0.03853 -0.19802 14 1PY -0.24346 0.02371 0.01496 0.05208 15 1PZ 0.12819 -0.01399 -0.02864 -0.26126 16 7 H 1S 0.39639 -0.01093 -0.05132 -0.28376 17 8 C 1S 0.09240 0.00117 0.10171 0.31167 18 1PX -0.12666 -0.00464 0.04621 0.02349 19 1PY 0.14324 -0.02438 -0.01128 -0.08964 20 1PZ -0.22870 0.01043 0.05691 0.17359 21 9 H 1S -0.19917 0.02437 -0.06166 -0.10419 22 10 H 1S 0.17201 -0.01597 -0.12835 -0.38437 23 11 C 1S -0.04507 0.10756 -0.35921 -0.06477 24 1PX -0.00377 -0.16408 -0.05225 0.01037 25 1PY -0.03320 -0.00524 -0.27294 -0.01619 26 1PZ 0.00746 -0.45114 0.04751 -0.00112 27 12 H 1S 0.04562 -0.42630 0.37427 0.05669 28 13 H 1S 0.04083 0.27109 0.33140 0.05594 29 14 C 1S -0.04507 -0.10759 -0.35920 0.06477 30 1PX -0.00377 0.16407 -0.05227 -0.01037 31 1PY 0.03320 -0.00528 0.27294 -0.01619 32 1PZ 0.00747 0.45115 0.04750 0.00112 33 15 H 1S 0.04083 -0.27106 0.33142 -0.05594 34 16 H 1S 0.04562 0.42634 0.37422 -0.05669 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.03119 0.98519 3 1PY -0.03049 0.00293 1.08812 4 1PZ 0.03544 0.02439 0.04793 1.07115 5 2 H 1S 0.55216 0.24687 0.30646 0.70771 0.85079 6 3 H 1S 0.55287 0.07278 -0.80672 -0.10568 -0.00634 7 4 C 1S 0.29853 -0.33405 0.25613 -0.27030 0.00167 8 1PX 0.36413 0.19625 0.34418 -0.51659 -0.02993 9 1PY -0.23885 0.30668 -0.06653 0.18071 0.00607 10 1PZ 0.25169 -0.62765 0.12766 0.07703 0.00069 11 5 H 1S -0.01270 0.01420 -0.00702 0.02011 0.07758 12 6 C 1S -0.00276 0.00241 -0.01311 -0.00891 -0.01653 13 1PX 0.00708 0.00221 0.01876 0.01477 0.03881 14 1PY 0.00748 -0.02566 0.01552 -0.00069 0.01708 15 1PZ -0.01580 0.02079 -0.00114 -0.01489 -0.03440 16 7 H 1S 0.03982 -0.05912 0.02668 -0.02000 0.00759 17 8 C 1S -0.03375 -0.04138 -0.02946 0.01851 0.00452 18 1PX -0.04138 -0.22927 -0.07225 0.12796 0.00086 19 1PY 0.02946 0.07223 0.02696 -0.04458 -0.01641 20 1PZ 0.01851 0.12797 0.04460 -0.11512 0.00242 21 9 H 1S 0.01343 0.01322 0.00996 -0.00218 0.00060 22 10 H 1S 0.00452 0.00086 0.01641 0.00242 0.04883 23 11 C 1S -0.00427 0.00868 -0.00408 -0.01255 -0.00851 24 1PX 0.03244 0.00866 0.00737 0.01816 0.05383 25 1PY -0.00092 0.02250 0.01018 -0.01455 -0.00734 26 1PZ -0.01398 -0.00303 -0.00281 -0.00979 -0.01925 27 12 H 1S 0.00882 0.03340 0.01341 -0.01842 0.00253 28 13 H 1S 0.00897 0.03439 0.01418 -0.02080 0.00585 29 14 C 1S 0.01373 0.10899 0.04826 -0.06671 0.00531 30 1PX -0.13452 -0.39973 -0.14908 0.22201 -0.02224 31 1PY -0.01943 -0.08580 -0.01734 0.04993 0.00135 32 1PZ 0.04806 0.17385 0.05800 -0.09432 0.01236 33 15 H 1S -0.00044 0.02490 0.00040 -0.01253 0.00609 34 16 H 1S 0.00666 0.01389 0.00271 -0.01080 0.00105 6 7 8 9 10 6 3 H 1S 0.86534 7 4 C 1S -0.01343 1.10056 8 1PX -0.01604 -0.05278 1.00956 9 1PY 0.00252 -0.02899 0.02693 0.99308 10 1PZ -0.00266 -0.03461 0.00524 0.02303 1.05070 11 5 H 1S -0.01991 0.56720 -0.42559 -0.38003 -0.56409 12 6 C 1S 0.04892 0.28490 -0.01658 0.48756 0.03092 13 1PX -0.00308 -0.01658 0.36973 -0.01357 -0.24245 14 1PY -0.06705 -0.48757 0.01361 -0.64804 -0.01659 15 1PZ 0.00971 0.03086 -0.24244 0.01646 0.31154 16 7 H 1S -0.01274 -0.01954 0.00766 -0.01995 -0.01001 17 8 C 1S 0.01343 -0.00276 0.00708 -0.00748 -0.01580 18 1PX 0.01322 0.00241 0.00221 0.02565 0.02079 19 1PY -0.00996 0.01311 -0.01876 0.01552 0.00114 20 1PZ -0.00218 -0.00890 0.01476 0.00069 -0.01489 21 9 H 1S 0.00219 0.04892 -0.00308 0.06705 0.00972 22 10 H 1S 0.00060 -0.01653 0.03881 -0.01708 -0.03440 23 11 C 1S 0.00903 -0.00625 -0.03933 -0.00579 0.02949 24 1PX 0.00544 0.01330 0.21614 0.02322 -0.17256 25 1PY -0.01366 -0.00012 -0.02931 -0.00578 0.02462 26 1PZ -0.00214 -0.00548 -0.08630 -0.01110 0.06744 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 -0.02101 -0.00429 0.02367 30 1PX 0.00256 0.00221 -0.00769 0.00048 0.01322 31 1PY -0.00106 0.00068 0.02388 0.00599 -0.02096 32 1PZ -0.00025 0.00571 -0.00272 -0.00784 0.00324 33 15 H 1S 0.00681 0.00801 -0.03161 -0.00795 0.03353 34 16 H 1S 0.00619 0.00072 -0.02823 -0.00429 0.02079 11 12 13 14 15 11 5 H 1S 0.86250 12 6 C 1S -0.01954 1.10056 13 1PX 0.00766 -0.05278 1.00956 14 1PY 0.01995 0.02899 -0.02693 0.99309 15 1PZ -0.01000 -0.03460 0.00524 -0.02304 1.05069 16 7 H 1S -0.01510 0.56720 -0.42559 0.38010 -0.56404 17 8 C 1S 0.03982 0.29853 0.36413 0.23882 0.25172 18 1PX -0.05912 -0.33405 0.19625 -0.30660 -0.62769 19 1PY -0.02668 -0.25609 -0.34411 -0.06649 -0.12768 20 1PZ -0.02000 -0.27033 -0.51664 -0.18073 0.07699 21 9 H 1S -0.01274 -0.01343 -0.01604 -0.00252 -0.00266 22 10 H 1S 0.00759 0.00167 -0.02993 -0.00607 0.00069 23 11 C 1S 0.00346 -0.00181 -0.02101 0.00429 0.02367 24 1PX -0.00329 0.00221 -0.00769 -0.00049 0.01322 25 1PY 0.00007 -0.00068 -0.02388 0.00598 0.02096 26 1PZ 0.00161 0.00571 -0.00272 0.00784 0.00324 27 12 H 1S 0.00308 0.00072 -0.02823 0.00429 0.02079 28 13 H 1S 0.00247 0.00801 -0.03161 0.00795 0.03353 29 14 C 1S 0.00421 -0.00625 -0.03933 0.00579 0.02949 30 1PX -0.02530 0.01330 0.21614 -0.02319 -0.17257 31 1PY -0.00142 0.00012 0.02932 -0.00578 -0.02463 32 1PZ 0.00861 -0.00548 -0.08630 0.01109 0.06744 33 15 H 1S 0.00015 0.00203 0.00865 -0.00212 -0.00719 34 16 H 1S 0.00670 0.00161 0.00247 0.00098 -0.00104 16 17 18 19 20 16 7 H 1S 0.86250 17 8 C 1S -0.01270 1.12397 18 1PX 0.01420 0.03119 0.98519 19 1PY 0.00702 0.03049 -0.00294 1.08813 20 1PZ 0.02011 0.03544 0.02439 -0.04793 1.07114 21 9 H 1S -0.01991 0.55287 0.07278 0.80674 -0.10557 22 10 H 1S 0.07758 0.55216 0.24688 -0.30656 0.70766 23 11 C 1S 0.00421 0.01373 0.10899 -0.04825 -0.06671 24 1PX -0.02530 -0.13452 -0.39973 0.14905 0.22203 25 1PY 0.00142 0.01943 0.08577 -0.01733 -0.04992 26 1PZ 0.00861 0.04806 0.17386 -0.05799 -0.09433 27 12 H 1S 0.00670 0.00666 0.01389 -0.00271 -0.01080 28 13 H 1S 0.00015 -0.00044 0.02490 -0.00040 -0.01253 29 14 C 1S 0.00346 -0.00427 0.00868 0.00408 -0.01255 30 1PX -0.00329 0.03244 0.00866 -0.00738 0.01816 31 1PY -0.00007 0.00092 -0.02249 0.01018 0.01456 32 1PZ 0.00161 -0.01398 -0.00304 0.00282 -0.00979 33 15 H 1S 0.00247 0.00897 0.03439 -0.01417 -0.02080 34 16 H 1S 0.00308 0.00882 0.03340 -0.01341 -0.01842 21 22 23 24 25 21 9 H 1S 0.86534 22 10 H 1S -0.00634 0.85079 23 11 C 1S -0.00498 0.00531 1.11901 24 1PX 0.00256 -0.02224 0.01111 1.02286 25 1PY 0.00106 -0.00135 0.05838 0.00965 1.02276 26 1PZ -0.00025 0.01236 -0.00607 0.03903 -0.00816 27 12 H 1S 0.00619 0.00105 0.55445 -0.14444 0.39657 28 13 H 1S 0.00681 0.00609 0.55473 0.38393 0.39855 29 14 C 1S 0.00903 -0.00851 0.30558 -0.07397 -0.49432 30 1PX 0.00544 0.05383 -0.07397 0.66160 -0.05176 31 1PY 0.01366 0.00734 0.49432 0.05180 -0.64642 32 1PZ -0.00214 -0.01925 0.03032 -0.22478 0.02005 33 15 H 1S -0.00197 0.00585 -0.00971 0.01902 0.01500 34 16 H 1S -0.00233 0.00253 -0.00745 0.01684 0.01203 26 27 28 29 30 26 1PZ 1.11571 27 12 H 1S -0.69507 0.85614 28 13 H 1S 0.59515 -0.01059 0.86255 29 14 C 1S 0.03025 -0.00745 -0.00971 1.11901 30 1PX -0.22478 0.01684 0.01902 0.01111 1.02286 31 1PY -0.02016 -0.01203 -0.01500 -0.05837 -0.00965 32 1PZ 0.19358 0.00264 -0.01897 -0.00608 0.03903 33 15 H 1S -0.01896 0.07692 -0.02605 0.55473 0.38393 34 16 H 1S 0.00264 -0.02616 0.07692 0.55445 -0.14443 31 32 33 34 31 1PY 1.02275 32 1PZ 0.00815 1.11571 33 15 H 1S -0.39863 0.59510 0.86255 34 16 H 1S -0.39648 -0.69512 -0.01059 0.85614 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.00000 0.98519 3 1PY 0.00000 0.00000 1.08812 4 1PZ 0.00000 0.00000 0.00000 1.07115 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85079 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 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 1.00956 9 1PY 0.00000 0.00000 0.00000 0.99308 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.05070 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 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 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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 H 1S 0.86250 17 8 C 1S 0.00000 1.12397 18 1PX 0.00000 0.00000 0.98519 19 1PY 0.00000 0.00000 0.00000 1.08813 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07114 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 0.86534 22 10 H 1S 0.00000 0.85079 23 11 C 1S 0.00000 0.00000 1.11901 24 1PX 0.00000 0.00000 0.00000 1.02286 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02276 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 1.11901 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02286 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 1.02275 32 1PZ 0.00000 1.11571 33 15 H 1S 0.00000 0.00000 0.86255 34 16 H 1S 0.00000 0.00000 0.00000 0.85614 Gross orbital populations: 1 1 1 C 1S 1.12397 2 1PX 0.98519 3 1PY 1.08812 4 1PZ 1.07115 5 2 H 1S 0.85079 6 3 H 1S 0.86534 7 4 C 1S 1.10056 8 1PX 1.00956 9 1PY 0.99308 10 1PZ 1.05070 11 5 H 1S 0.86250 12 6 C 1S 1.10056 13 1PX 1.00956 14 1PY 0.99309 15 1PZ 1.05069 16 7 H 1S 0.86250 17 8 C 1S 1.12397 18 1PX 0.98519 19 1PY 1.08813 20 1PZ 1.07114 21 9 H 1S 0.86534 22 10 H 1S 0.85079 23 11 C 1S 1.11901 24 1PX 1.02286 25 1PY 1.02276 26 1PZ 1.11571 27 12 H 1S 0.85614 28 13 H 1S 0.86255 29 14 C 1S 1.11901 30 1PX 1.02286 31 1PY 1.02275 32 1PZ 1.11571 33 15 H 1S 0.86255 34 16 H 1S 0.85614 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268441 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850794 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865341 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153904 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862497 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153905 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 H 0.862497 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268441 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865341 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850794 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280328 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 H 0.000000 0.000000 0.000000 0.000000 8 C 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 0.862551 0.000000 0.000000 0.000000 14 C 0.000000 4.280328 0.000000 0.000000 15 H 0.000000 0.000000 0.862552 0.000000 16 H 0.000000 0.000000 0.000000 0.856143 Mulliken charges: 1 1 C -0.268441 2 H 0.149206 3 H 0.134659 4 C -0.153904 5 H 0.137503 6 C -0.153905 7 H 0.137503 8 C -0.268441 9 H 0.134659 10 H 0.149206 11 C -0.280328 12 H 0.143857 13 H 0.137449 14 C -0.280328 15 H 0.137448 16 H 0.143857 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015424 4 C -0.016401 6 C -0.016402 8 C 0.015424 11 C 0.000977 14 C 0.000977 APT charges: 1 1 C -0.219739 2 H 0.122228 3 H 0.154927 4 C -0.194370 5 H 0.154274 6 C -0.194370 7 H 0.154274 8 C -0.219739 9 H 0.154926 10 H 0.122228 11 C -0.303757 12 H 0.135704 13 H 0.150697 14 C -0.303756 15 H 0.150697 16 H 0.135704 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057416 4 C -0.040096 6 C -0.040097 8 C 0.057416 11 C -0.017357 14 C -0.017356 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5317 Y= 0.0000 Z= 0.1477 Tot= 0.5518 N-N= 1.440469921742D+02 E-N=-2.461439720458D+02 KE=-2.102706659026D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057660 -1.075206 2 O -0.952669 -0.971434 3 O -0.926217 -0.941260 4 O -0.805963 -0.818324 5 O -0.751843 -0.777569 6 O -0.656493 -0.680202 7 O -0.619263 -0.613090 8 O -0.588256 -0.586490 9 O -0.530476 -0.499586 10 O -0.512344 -0.489806 11 O -0.501746 -0.505152 12 O -0.462288 -0.453821 13 O -0.461049 -0.480588 14 O -0.440220 -0.447710 15 O -0.429249 -0.457708 16 O -0.327549 -0.360860 17 O -0.325330 -0.354729 18 V 0.017321 -0.260070 19 V 0.030666 -0.254564 20 V 0.098261 -0.218327 21 V 0.184947 -0.168040 22 V 0.193658 -0.188134 23 V 0.209698 -0.151705 24 V 0.210098 -0.237065 25 V 0.216293 -0.211597 26 V 0.218228 -0.178891 27 V 0.224918 -0.243705 28 V 0.229013 -0.244548 29 V 0.234956 -0.245859 30 V 0.238252 -0.189015 31 V 0.239728 -0.207081 32 V 0.244455 -0.201745 33 V 0.244616 -0.228607 34 V 0.249276 -0.209640 Total kinetic energy from orbitals=-2.102706659026D+01 Exact polarizability: 62.763 0.000 67.156 6.710 0.002 33.557 Approx polarizability: 52.480 -0.001 60.150 7.639 0.002 24.969 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -948.7099 -2.3616 -1.0757 -0.1757 -0.0062 2.7258 Low frequencies --- 4.0379 145.0650 200.5290 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5129241 4.9021402 3.6317407 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 -- -948.7099 145.0650 200.5290 Red. masses -- 6.8315 2.0454 4.7268 Frc consts -- 3.6227 0.0254 0.1120 IR Inten -- 15.7321 0.5778 2.1965 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 1 -0.10 0.05 0.13 0.00 -0.08 -0.10 -0.22 0.04 0.12 8 6 0.33 -0.09 -0.09 -0.07 0.05 -0.05 -0.24 0.15 0.10 9 1 0.10 -0.06 -0.07 -0.06 0.04 -0.14 -0.26 0.14 0.10 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 -- 272.3177 355.0709 406.8687 Red. masses -- 2.6565 2.7484 2.0296 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4119 0.6347 1.2559 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 -0.12 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 1 0.33 0.04 -0.21 -0.19 0.11 0.10 0.39 -0.01 -0.36 8 6 -0.03 -0.07 0.16 0.02 -0.22 0.01 -0.05 0.01 0.06 9 1 -0.03 -0.06 0.35 0.09 -0.21 0.26 0.06 0.00 0.09 10 1 -0.12 -0.22 0.14 0.02 -0.47 -0.07 -0.28 -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 -- 467.4472 592.4200 662.0099 Red. masses -- 3.6317 2.3566 1.0869 Frc consts -- 0.4675 0.4873 0.2807 IR Inten -- 3.5579 3.2333 5.9960 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 1 -0.25 0.07 0.22 -0.22 0.05 -0.08 0.03 0.00 -0.01 8 6 0.09 0.02 -0.08 -0.03 -0.09 -0.07 0.01 -0.01 0.01 9 1 0.09 0.02 -0.17 0.14 -0.08 0.30 0.02 -0.01 0.02 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 -0.08 -0.08 10 11 12 A A A Frequencies -- 712.9451 796.7857 863.1644 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7718 0.0022 9.0548 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 1 -0.28 0.02 0.24 -0.05 -0.01 0.06 -0.03 0.00 0.03 8 6 0.00 0.04 -0.02 0.02 0.03 -0.03 0.00 0.00 0.00 9 1 -0.32 0.10 0.31 -0.40 0.11 0.33 0.00 0.00 0.00 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 -- 897.9686 924.2075 927.0329 Red. masses -- 1.2697 1.1336 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.9052 26.7725 0.8794 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 1 0.20 -0.06 -0.19 -0.33 0.02 0.27 0.00 0.02 0.03 8 6 0.03 0.01 -0.05 -0.01 0.04 0.01 0.00 0.00 0.00 9 1 0.32 -0.02 0.06 0.45 -0.03 -0.03 0.01 0.00 0.02 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 -0.24 0.01 0.07 -0.10 -0.02 0.03 -0.46 -0.02 0.13 16 17 18 A A A Frequencies -- 954.6956 973.5345 1035.6155 Red. masses -- 1.3242 1.4213 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4570 2.0765 0.7640 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 1 0.10 -0.11 -0.17 -0.48 0.03 0.42 0.03 0.07 0.00 8 6 0.01 0.10 -0.03 -0.02 0.02 0.02 -0.03 -0.03 0.02 9 1 0.04 0.11 0.42 0.17 -0.01 -0.05 0.19 -0.08 -0.27 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 0.21 -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 -- 1047.8448 1092.2931 1092.6736 Red. masses -- 1.4826 1.2133 1.3315 Frc consts -- 0.9591 0.8529 0.9366 IR Inten -- 10.1485 111.4567 2.0009 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.10 0.04 -0.06 -0.02 0.05 -0.06 -0.03 0.04 2 1 0.15 -0.31 0.10 0.33 0.05 -0.11 0.32 0.14 -0.15 3 1 -0.39 0.05 -0.28 0.25 0.04 -0.15 0.32 0.03 -0.10 4 6 -0.01 -0.06 -0.07 0.00 -0.02 -0.02 0.01 0.02 0.00 5 1 -0.04 -0.20 0.06 0.00 -0.06 0.00 0.00 0.08 -0.04 6 6 0.01 -0.06 0.07 0.00 0.02 -0.02 -0.01 0.02 0.00 7 1 0.04 -0.20 -0.06 0.00 0.06 0.00 0.00 0.08 0.04 8 6 0.01 0.10 -0.04 -0.06 0.02 0.05 0.06 -0.03 -0.04 9 1 0.39 0.05 0.28 0.25 -0.04 -0.15 -0.32 0.03 0.10 10 1 -0.15 -0.31 -0.10 0.33 -0.05 -0.11 -0.32 0.14 0.15 11 6 0.03 0.00 -0.01 -0.05 0.01 0.02 0.09 -0.01 -0.02 12 1 -0.20 0.04 0.05 0.36 -0.08 -0.11 -0.34 0.01 0.07 13 1 -0.13 0.02 0.08 0.31 -0.07 -0.16 -0.26 0.09 0.13 14 6 -0.03 0.00 0.01 -0.05 -0.01 0.02 -0.09 -0.01 0.02 15 1 0.13 0.02 -0.08 0.31 0.07 -0.16 0.26 0.09 -0.13 16 1 0.20 0.04 -0.05 0.36 0.08 -0.11 0.34 0.01 -0.07 22 23 24 A A A Frequencies -- 1132.4208 1176.4478 1247.8514 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0593 1.0596 IR Inten -- 0.3245 3.2346 0.8773 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 1 0.01 -0.01 -0.01 -0.20 -0.60 -0.13 0.26 0.55 0.21 8 6 -0.01 0.00 0.00 -0.03 -0.04 -0.02 -0.05 0.00 -0.05 9 1 0.03 0.00 -0.02 -0.04 -0.06 -0.14 -0.03 -0.01 -0.08 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 -- 1298.0816 1306.1352 1324.1644 Red. masses -- 1.1636 1.0427 1.1123 Frc consts -- 1.1552 1.0481 1.1491 IR Inten -- 4.1901 0.3238 23.8839 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 1 0.18 0.30 0.16 0.00 -0.01 -0.01 0.00 0.01 0.00 8 6 -0.02 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 9 1 -0.16 -0.01 -0.30 0.04 0.00 -0.02 -0.01 0.00 -0.02 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 0.28 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 -- 1328.2353 1388.7117 1443.9834 Red. masses -- 1.1035 2.1698 3.9007 Frc consts -- 1.1470 2.4655 4.7920 IR Inten -- 9.6735 15.5371 1.3763 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 0.00 -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 0.06 -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 0.06 -0.05 -0.21 -0.04 7 1 0.06 0.17 0.05 0.15 0.18 0.18 0.09 0.03 -0.01 8 6 -0.03 -0.02 -0.03 -0.10 -0.07 -0.12 -0.03 0.08 0.06 9 1 0.26 0.00 0.42 0.25 -0.06 0.41 0.24 0.02 0.05 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 -0.05 -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 -- 1605.9074 1609.7330 2704.6730 Red. masses -- 8.9514 7.0484 1.0872 Frc consts -- 13.6014 10.7609 4.6858 IR Inten -- 1.6009 0.1671 0.7420 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 -0.04 -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 1 -0.01 0.03 0.07 -0.08 -0.37 0.00 0.02 -0.02 0.03 8 6 -0.12 -0.15 -0.13 -0.20 -0.18 -0.20 0.00 -0.01 0.01 9 1 -0.05 -0.09 -0.04 0.02 -0.16 0.09 0.01 0.08 0.00 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 -0.05 -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 -- 2708.7068 2711.7442 2735.7987 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7168 4.8808 IR Inten -- 26.4453 10.0133 86.9612 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 0.17 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 1 -0.09 0.08 -0.11 0.11 -0.10 0.14 0.02 -0.02 0.02 8 6 -0.01 0.04 -0.04 0.01 -0.04 0.04 0.00 0.00 0.00 9 1 -0.05 -0.36 0.01 0.05 0.37 -0.01 0.01 0.06 0.00 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 2758.4343 2762.5912 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7204 4.7288 IR Inten -- 65.8858 90.7851 28.1749 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 1 -0.37 0.32 -0.47 0.16 -0.14 0.20 0.02 -0.01 0.02 8 6 0.00 -0.02 0.01 0.00 0.02 0.00 -0.01 -0.03 -0.02 9 1 0.02 0.16 -0.01 -0.04 -0.28 0.03 0.06 0.50 -0.05 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 -- 2763.7497 2771.6703 2774.1350 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8180 4.7522 4.7722 IR Inten -- 118.0692 24.7699 140.9032 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 1 0.34 -0.29 0.42 0.04 -0.03 0.04 -0.04 0.03 -0.05 8 6 -0.01 0.00 -0.02 0.01 0.03 0.02 0.01 0.01 0.01 9 1 0.01 0.10 -0.01 -0.06 -0.51 0.05 -0.03 -0.26 0.03 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 0.16 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 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 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 -- 410.24764 466.80059 734.93245 X 0.99964 0.00000 0.02700 Y 0.00000 1.00000 -0.00007 Z -0.02700 0.00007 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18555 0.11785 Rotational constants (GHZ): 4.39915 3.86619 2.45566 1 imaginary frequencies ignored. Zero-point vibrational energy 339295.3 (Joules/Mol) 81.09352 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.72 288.52 391.80 510.87 585.39 (Kelvin) 672.55 852.36 952.48 1025.77 1146.40 1241.90 1291.97 1329.73 1333.79 1373.59 1400.70 1490.02 1507.61 1571.56 1572.11 1629.30 1692.64 1795.38 1867.65 1879.23 1905.17 1911.03 1998.04 2077.57 2310.54 2316.04 3891.42 3897.22 3901.59 3936.20 3959.62 3968.77 3974.75 3976.41 3987.81 3991.36 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099766 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212626 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.777 77.509 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.815 11.934 Vibration 1 0.616 1.908 2.736 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.581 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 0.129066D-45 -45.889187 -105.663758 Total V=0 0.357030D+14 13.552705 31.206257 Vib (Bot) 0.328819D-58 -58.483043 -134.662184 Vib (Bot) 1 0.139974D+01 0.146047 0.336286 Vib (Bot) 2 0.994145D+00 -0.002550 -0.005872 Vib (Bot) 3 0.708850D+00 -0.149446 -0.344111 Vib (Bot) 4 0.517895D+00 -0.285758 -0.657983 Vib (Bot) 5 0.435855D+00 -0.360658 -0.830446 Vib (Bot) 6 0.361616D+00 -0.441752 -1.017172 Vib (Bot) 7 0.254013D+00 -0.595143 -1.370368 Vib (V=0) 0.909597D+01 0.958849 2.207832 Vib (V=0) 1 0.198636D+01 0.298058 0.686305 Vib (V=0) 2 0.161280D+01 0.207581 0.477972 Vib (V=0) 3 0.136745D+01 0.135911 0.312947 Vib (V=0) 4 0.121987D+01 0.086314 0.198746 Vib (V=0) 5 0.116330D+01 0.065692 0.151263 Vib (V=0) 6 0.111706D+01 0.048078 0.110703 Vib (V=0) 7 0.106082D+01 0.025643 0.059045 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134295D+06 5.128059 11.807792 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000012 0.000000036 -0.000000002 2 1 -0.000000004 -0.000000002 0.000000004 3 1 0.000000011 0.000000010 0.000000010 4 6 0.000000035 -0.000000052 -0.000000008 5 1 -0.000000003 0.000000000 0.000000006 6 6 -0.000000009 0.000000001 0.000000027 7 1 0.000000005 0.000000003 0.000000001 8 6 0.000000020 0.000000022 -0.000000042 9 1 0.000000014 -0.000000004 0.000000002 10 1 0.000000005 -0.000000020 0.000000015 11 6 -0.000000005 -0.000000069 0.000000022 12 1 -0.000000013 -0.000000005 -0.000000010 13 1 0.000000003 -0.000000003 0.000000008 14 6 -0.000000057 0.000000053 -0.000000027 15 1 -0.000000019 0.000000015 -0.000000006 16 1 0.000000004 0.000000016 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000069 RMS 0.000000022 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000092 RMS 0.000000016 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 --- -0.10197 0.00172 0.00750 0.00994 0.01027 Eigenvalues --- 0.01718 0.01915 0.02329 0.02699 0.02798 Eigenvalues --- 0.03030 0.03066 0.03218 0.04148 0.04157 Eigenvalues --- 0.04301 0.04757 0.04799 0.05106 0.06053 Eigenvalues --- 0.06091 0.06242 0.07165 0.08993 0.10733 Eigenvalues --- 0.11016 0.12590 0.13264 0.25790 0.25891 Eigenvalues --- 0.25936 0.26063 0.26621 0.27253 0.27335 Eigenvalues --- 0.27569 0.27905 0.28108 0.40488 0.56161 Eigenvalues --- 0.56703 0.64385 Eigenvectors required to have negative eigenvalues: R4 R11 R14 R6 D43 1 -0.59265 -0.59265 0.16021 -0.15735 0.15619 D39 D2 D21 R3 R8 1 -0.15619 0.13973 -0.13973 0.13639 0.13639 Angle between quadratic step and forces= 76.88 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R2 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R3 2.60738 0.00000 0.00000 0.00000 0.00000 2.60738 R4 3.99626 0.00000 0.00000 0.00000 0.00000 3.99626 R5 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R6 2.66661 0.00000 0.00000 0.00000 0.00000 2.66661 R7 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R8 2.60738 0.00000 0.00000 0.00000 0.00000 2.60738 R9 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R10 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R11 3.99626 0.00000 0.00000 0.00000 0.00000 3.99626 R12 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R13 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R14 2.61114 0.00000 0.00000 0.00000 0.00000 2.61114 R15 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R16 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 A1 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A2 2.12521 0.00000 0.00000 0.00000 0.00000 2.12521 A3 1.52537 0.00000 0.00000 0.00000 0.00000 1.52537 A4 2.11113 0.00000 0.00000 0.00000 0.00000 2.11113 A5 1.78134 0.00000 0.00000 0.00000 0.00000 1.78134 A6 1.74401 0.00000 0.00000 0.00000 0.00000 1.74401 A7 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A8 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A9 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A10 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A11 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A12 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A13 2.11113 0.00000 0.00000 0.00000 0.00000 2.11113 A14 2.12521 0.00000 0.00000 0.00000 0.00000 2.12521 A15 1.74401 0.00000 0.00000 0.00000 0.00000 1.74401 A16 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A17 1.78134 0.00000 0.00000 0.00000 0.00000 1.78134 A18 1.52537 0.00000 0.00000 0.00000 0.00000 1.52537 A19 1.57209 0.00000 0.00000 0.00000 0.00000 1.57209 A20 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A21 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A22 1.99325 0.00000 0.00000 0.00000 0.00000 1.99325 A23 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A24 2.11013 0.00000 0.00000 0.00000 0.00000 2.11013 A25 1.91790 0.00000 0.00000 0.00000 0.00000 1.91790 A26 1.56401 0.00000 0.00000 0.00000 0.00000 1.56401 A27 1.57209 0.00000 0.00000 0.00000 0.00000 1.57209 A28 2.11013 0.00000 0.00000 0.00000 0.00000 2.11013 A29 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A30 1.99325 0.00000 0.00000 0.00000 0.00000 1.99325 D1 -2.73953 0.00000 0.00000 0.00000 0.00000 -2.73953 D2 0.58425 0.00000 0.00000 0.00000 0.00000 0.58425 D3 -0.01219 0.00000 0.00000 0.00000 0.00000 -0.01219 D4 -2.97159 0.00000 0.00000 0.00000 0.00000 -2.97159 D5 1.91871 0.00000 0.00000 0.00000 0.00000 1.91871 D6 -1.04069 0.00000 0.00000 0.00000 0.00000 -1.04069 D7 -1.21709 0.00000 0.00000 0.00000 0.00000 -1.21709 D8 0.92854 0.00000 0.00000 0.00000 0.00000 0.92854 D9 2.92178 0.00000 0.00000 0.00000 0.00000 2.92179 D10 3.08785 0.00000 0.00000 0.00000 0.00000 3.08785 D11 -1.04971 0.00000 0.00000 0.00000 0.00000 -1.04971 D12 0.94354 0.00000 0.00000 0.00000 0.00000 0.94354 D13 0.90882 0.00000 0.00000 0.00000 0.00000 0.90882 D14 3.05444 0.00000 0.00000 0.00000 0.00000 3.05445 D15 -1.23549 0.00000 0.00000 0.00000 0.00000 -1.23549 D16 2.96261 0.00000 0.00000 0.00000 0.00000 2.96261 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -2.96261 0.00000 0.00000 0.00000 0.00000 -2.96261 D20 2.97159 0.00000 0.00000 0.00000 0.00000 2.97159 D21 -0.58425 0.00000 0.00000 0.00000 0.00000 -0.58425 D22 1.04069 0.00000 0.00000 0.00000 0.00000 1.04069 D23 0.01219 0.00000 0.00000 0.00000 0.00000 0.01219 D24 2.73953 0.00000 0.00000 0.00000 0.00000 2.73953 D25 -1.91871 0.00000 0.00000 0.00000 0.00000 -1.91871 D26 1.23549 0.00000 0.00000 0.00000 0.00000 1.23549 D27 -3.05445 0.00000 0.00000 0.00000 0.00000 -3.05445 D28 -0.90882 0.00000 0.00000 0.00000 0.00000 -0.90882 D29 -0.94354 0.00000 0.00000 0.00000 0.00000 -0.94354 D30 1.04971 0.00000 0.00000 0.00000 0.00000 1.04971 D31 -3.08785 0.00000 0.00000 0.00000 0.00000 -3.08785 D32 -2.92179 0.00000 0.00000 0.00000 0.00000 -2.92179 D33 -0.92854 0.00000 0.00000 0.00000 0.00000 -0.92854 D34 1.21708 0.00000 0.00000 0.00000 0.00000 1.21709 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -1.78043 0.00000 0.00000 0.00000 0.00000 -1.78043 D37 1.78847 0.00000 0.00000 0.00000 0.00000 1.78847 D38 -1.78847 0.00000 0.00000 0.00000 0.00000 -1.78847 D39 2.71429 0.00000 0.00000 0.00000 0.00000 2.71429 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 1.78043 0.00000 0.00000 0.00000 0.00000 1.78043 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 -2.71429 0.00000 0.00000 0.00000 0.00000 -2.71429 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000003 0.001800 YES RMS Displacement 0.000001 0.001200 YES Predicted change in Energy=-1.348333D-13 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) 2.1147 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4111 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R8 R(6,8) 1.3798 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0819 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0856 -DE/DX = 0.0 ! ! R11 R(8,11) 2.1147 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0833 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0828 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0828 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3664 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7654 -DE/DX = 0.0 ! ! A3 A(2,1,14) 87.3974 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.9586 -DE/DX = 0.0 ! ! A5 A(3,1,14) 102.0635 -DE/DX = 0.0 ! ! A6 A(4,1,14) 99.9244 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.141 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.7131 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.3418 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.3418 -DE/DX = 0.0 ! ! A11 A(4,6,8) 120.7131 -DE/DX = 0.0 ! ! A12 A(7,6,8) 120.141 -DE/DX = 0.0 ! ! A13 A(6,8,9) 120.9586 -DE/DX = 0.0 ! ! A14 A(6,8,10) 121.7654 -DE/DX = 0.0 ! ! A15 A(6,8,11) 99.9243 -DE/DX = 0.0 ! ! A16 A(9,8,10) 113.3664 -DE/DX = 0.0 ! ! A17 A(9,8,11) 102.0635 -DE/DX = 0.0 ! ! A18 A(10,8,11) 87.3974 -DE/DX = 0.0 ! ! A19 A(8,11,12) 90.0739 -DE/DX = 0.0 ! ! A20 A(8,11,13) 89.6109 -DE/DX = 0.0 ! ! A21 A(8,11,14) 109.8875 -DE/DX = 0.0 ! ! A22 A(12,11,13) 114.2046 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.65 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.9015 -DE/DX = 0.0 ! ! A25 A(1,14,11) 109.8875 -DE/DX = 0.0 ! ! A26 A(1,14,15) 89.611 -DE/DX = 0.0 ! ! A27 A(1,14,16) 90.0739 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.9015 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.65 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.2046 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -156.9635 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 33.4751 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.6984 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -170.2598 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) 109.9342 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) -59.6271 -DE/DX = 0.0 ! ! D7 D(2,1,14,11) -69.7339 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) 53.2012 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) 167.4059 -DE/DX = 0.0 ! ! D10 D(3,1,14,11) 176.9209 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) -60.144 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) 54.0607 -DE/DX = 0.0 ! ! D13 D(4,1,14,11) 52.0716 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) 175.0068 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) -70.7885 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 169.7453 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 0.0 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 0.0 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) -169.7453 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) 170.2598 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) -33.475 -DE/DX = 0.0 ! ! D22 D(4,6,8,11) 59.6271 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) 0.6985 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) 156.9636 -DE/DX = 0.0 ! ! D25 D(7,6,8,11) -109.9342 -DE/DX = 0.0 ! ! D26 D(6,8,11,12) 70.7884 -DE/DX = 0.0 ! ! D27 D(6,8,11,13) -175.0069 -DE/DX = 0.0 ! ! D28 D(6,8,11,14) -52.0718 -DE/DX = 0.0 ! ! D29 D(9,8,11,12) -54.0609 -DE/DX = 0.0 ! ! D30 D(9,8,11,13) 60.1438 -DE/DX = 0.0 ! ! D31 D(9,8,11,14) -176.921 -DE/DX = 0.0 ! ! D32 D(10,8,11,12) -167.4061 -DE/DX = 0.0 ! ! D33 D(10,8,11,13) -53.2014 -DE/DX = 0.0 ! ! D34 D(10,8,11,14) 69.7338 -DE/DX = 0.0 ! ! D35 D(8,11,14,1) 0.0001 -DE/DX = 0.0 ! ! D36 D(8,11,14,15) -102.0109 -DE/DX = 0.0 ! ! D37 D(8,11,14,16) 102.4718 -DE/DX = 0.0 ! ! D38 D(12,11,14,1) -102.4716 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 155.5174 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.0001 -DE/DX = 0.0 ! ! D41 D(13,11,14,1) 102.0111 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 0.0 -DE/DX = 0.0 ! ! 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00000002,0.00000001,0.,0.,0.,0.,0.,0.00000006,-0.00000005,0.00000003,0 .00000002,-0.00000001,0.,0.,-0.00000002,0.|||@ IT IS THE BEHAVIOR AND DISTRIBUTION OF THE ELECTRONS AROUND THE NUCLEUS THAT GIVES THE FUNDAMENTAL CHARACTER OF AN ATOM: IT MUST BE THE SAME FOR MOLECULES. -- C. A. COULSON, 1951 Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 11:44:38 2017.