Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8376. 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 13-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\YEAR 3\Transition states\Exercise 1\Ex1TS_IRCfinal.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq hf/3-21g geom=connectivity integral=grid=ultrafine pop=full gfprint ---------------------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,24=100,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ----------- Ex1TS_final ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.09317 -1.40827 0.32676 C -0.08724 1.40869 0.32668 C -1.25721 0.67156 -0.25685 C -1.26007 -0.66628 -0.25677 H -0.10884 -2.47427 0.03188 H -0.09831 2.47467 0.03151 H -2.06602 1.27074 -0.65964 H -2.07142 -1.26206 -0.65947 H -0.17972 -1.39486 1.43455 H -0.17414 1.39597 1.43445 C 1.24601 -0.7731 -0.09276 H 1.50164 -1.12948 -1.1099 H 2.04672 -1.14805 0.57112 C 1.24941 0.7678 -0.09225 H 2.05125 1.13876 0.57252 H 1.50744 1.12371 -1.10894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.5009 estimate D2E/DX2 ! ! R2 R(1,5) 1.1061 estimate D2E/DX2 ! ! R3 R(1,9) 1.1112 estimate D2E/DX2 ! ! R4 R(1,11) 1.5404 estimate D2E/DX2 ! ! R5 R(2,3) 1.5009 estimate D2E/DX2 ! ! R6 R(2,6) 1.1062 estimate D2E/DX2 ! ! R7 R(2,10) 1.1112 estimate D2E/DX2 ! ! R8 R(2,14) 1.5404 estimate D2E/DX2 ! ! R9 R(3,4) 1.3378 estimate D2E/DX2 ! ! R10 R(3,7) 1.0842 estimate D2E/DX2 ! ! R11 R(4,8) 1.0842 estimate D2E/DX2 ! ! R12 R(11,12) 1.1077 estimate D2E/DX2 ! ! R13 R(11,13) 1.1057 estimate D2E/DX2 ! ! R14 R(11,14) 1.5409 estimate D2E/DX2 ! ! R15 R(14,15) 1.1057 estimate D2E/DX2 ! ! R16 R(14,16) 1.1077 estimate D2E/DX2 ! ! A1 A(4,1,5) 111.2087 estimate D2E/DX2 ! ! A2 A(4,1,9) 108.7265 estimate D2E/DX2 ! ! A3 A(4,1,11) 111.4801 estimate D2E/DX2 ! ! A4 A(5,1,9) 106.0384 estimate D2E/DX2 ! ! A5 A(5,1,11) 109.6992 estimate D2E/DX2 ! ! A6 A(9,1,11) 109.5262 estimate D2E/DX2 ! ! A7 A(3,2,6) 111.2071 estimate D2E/DX2 ! ! A8 A(3,2,10) 108.7227 estimate D2E/DX2 ! ! A9 A(3,2,14) 111.4898 estimate D2E/DX2 ! ! A10 A(6,2,10) 106.0374 estimate D2E/DX2 ! ! A11 A(6,2,14) 109.6974 estimate D2E/DX2 ! ! A12 A(10,2,14) 109.524 estimate D2E/DX2 ! ! A13 A(2,3,4) 119.5223 estimate D2E/DX2 ! ! A14 A(2,3,7) 117.0354 estimate D2E/DX2 ! ! A15 A(4,3,7) 123.4422 estimate D2E/DX2 ! ! A16 A(1,4,3) 119.5199 estimate D2E/DX2 ! ! A17 A(1,4,8) 117.037 estimate D2E/DX2 ! ! A18 A(3,4,8) 123.443 estimate D2E/DX2 ! ! A19 A(1,11,12) 108.5456 estimate D2E/DX2 ! ! A20 A(1,11,13) 109.0403 estimate D2E/DX2 ! ! A21 A(1,11,14) 114.4667 estimate D2E/DX2 ! ! A22 A(12,11,13) 105.9696 estimate D2E/DX2 ! ! A23 A(12,11,14) 108.7562 estimate D2E/DX2 ! ! A24 A(13,11,14) 109.7136 estimate D2E/DX2 ! ! A25 A(2,14,11) 114.4706 estimate D2E/DX2 ! ! A26 A(2,14,15) 109.0375 estimate D2E/DX2 ! ! A27 A(2,14,16) 108.5467 estimate D2E/DX2 ! ! A28 A(11,14,15) 109.7131 estimate D2E/DX2 ! ! A29 A(11,14,16) 108.7548 estimate D2E/DX2 ! ! A30 A(15,14,16) 105.9691 estimate D2E/DX2 ! ! D1 D(5,1,4,3) -165.517 estimate D2E/DX2 ! ! D2 D(5,1,4,8) 14.5766 estimate D2E/DX2 ! ! D3 D(9,1,4,3) 78.0937 estimate D2E/DX2 ! ! D4 D(9,1,4,8) -101.8127 estimate D2E/DX2 ! ! D5 D(11,1,4,3) -42.7475 estimate D2E/DX2 ! ! D6 D(11,1,4,8) 137.3461 estimate D2E/DX2 ! ! D7 D(4,1,11,12) -81.1988 estimate D2E/DX2 ! ! D8 D(4,1,11,13) 163.7915 estimate D2E/DX2 ! ! D9 D(4,1,11,14) 40.4874 estimate D2E/DX2 ! ! D10 D(5,1,11,12) 42.4311 estimate D2E/DX2 ! ! D11 D(5,1,11,13) -72.5786 estimate D2E/DX2 ! ! D12 D(5,1,11,14) 164.1173 estimate D2E/DX2 ! ! D13 D(9,1,11,12) 158.4288 estimate D2E/DX2 ! ! D14 D(9,1,11,13) 43.419 estimate D2E/DX2 ! ! D15 D(9,1,11,14) -79.8851 estimate D2E/DX2 ! ! D16 D(6,2,3,4) 165.5092 estimate D2E/DX2 ! ! D17 D(6,2,3,7) -14.5897 estimate D2E/DX2 ! ! D18 D(10,2,3,4) -78.1059 estimate D2E/DX2 ! ! D19 D(10,2,3,7) 101.7952 estimate D2E/DX2 ! ! D20 D(14,2,3,4) 42.7362 estimate D2E/DX2 ! ! D21 D(14,2,3,7) -137.3627 estimate D2E/DX2 ! ! D22 D(3,2,14,11) -40.424 estimate D2E/DX2 ! ! D23 D(3,2,14,15) -163.728 estimate D2E/DX2 ! ! D24 D(3,2,14,16) 81.2638 estimate D2E/DX2 ! ! D25 D(6,2,14,11) -164.0573 estimate D2E/DX2 ! ! D26 D(6,2,14,15) 72.6387 estimate D2E/DX2 ! ! D27 D(6,2,14,16) -42.3695 estimate D2E/DX2 ! ! D28 D(10,2,14,11) 79.9485 estimate D2E/DX2 ! ! D29 D(10,2,14,15) -43.3556 estimate D2E/DX2 ! ! D30 D(10,2,14,16) -158.3637 estimate D2E/DX2 ! ! D31 D(2,3,4,1) -0.0059 estimate D2E/DX2 ! ! D32 D(2,3,4,8) 179.8942 estimate D2E/DX2 ! ! D33 D(7,3,4,1) -179.9004 estimate D2E/DX2 ! ! D34 D(7,3,4,8) -0.0002 estimate D2E/DX2 ! ! D35 D(1,11,14,2) -0.0435 estimate D2E/DX2 ! ! D36 D(1,11,14,15) 122.8964 estimate D2E/DX2 ! ! D37 D(1,11,14,16) -121.6172 estimate D2E/DX2 ! ! D38 D(12,11,14,2) 121.5272 estimate D2E/DX2 ! ! D39 D(12,11,14,15) -115.5329 estimate D2E/DX2 ! ! D40 D(12,11,14,16) -0.0465 estimate D2E/DX2 ! ! D41 D(13,11,14,2) -122.9846 estimate D2E/DX2 ! ! D42 D(13,11,14,15) -0.0448 estimate D2E/DX2 ! ! D43 D(13,11,14,16) 115.4417 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093170 -1.408266 0.326759 2 6 0 -0.087240 1.408688 0.326680 3 6 0 -1.257214 0.671560 -0.256854 4 6 0 -1.260073 -0.666275 -0.256766 5 1 0 -0.108835 -2.474269 0.031876 6 1 0 -0.098309 2.474670 0.031505 7 1 0 -2.066017 1.270744 -0.659644 8 1 0 -2.071421 -1.262061 -0.659469 9 1 0 -0.179723 -1.394857 1.434545 10 1 0 -0.174144 1.395965 1.434453 11 6 0 1.246005 -0.773100 -0.092763 12 1 0 1.501640 -1.129484 -1.109900 13 1 0 2.046716 -1.148049 0.571124 14 6 0 1.249405 0.767802 -0.092245 15 1 0 2.051247 1.138760 0.572522 16 1 0 1.507438 1.123711 -1.108940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.816960 0.000000 3 C 2.453829 1.500903 0.000000 4 C 1.500905 2.453858 1.337838 0.000000 5 H 1.106148 3.894192 3.361306 2.162754 0.000000 6 H 3.894149 1.106150 2.162734 3.361299 4.948950 7 H 3.470189 2.215270 1.084170 2.136328 4.281808 8 H 2.215287 3.470211 2.136334 1.084166 2.408142 9 H 1.111243 3.015922 2.879565 2.135069 1.771337 10 H 3.016165 1.111249 2.135023 2.879635 4.117062 11 C 1.540397 2.591076 2.894836 2.513710 2.178326 12 H 2.164516 3.321238 3.403340 2.927364 2.388667 13 H 2.169456 3.339225 3.861668 3.442726 2.587672 14 C 2.591012 1.540407 2.513861 2.895017 3.517278 15 H 3.338602 2.169430 3.442681 3.861439 4.244082 16 H 3.321759 2.164536 2.928104 3.404316 4.106003 6 7 8 9 10 6 H 0.000000 7 H 2.408111 0.000000 8 H 4.281796 2.532811 0.000000 9 H 4.116842 3.879325 2.825075 0.000000 10 H 1.771332 2.824908 3.879339 2.790828 0.000000 11 C 3.517191 3.932956 3.400817 2.179897 3.008996 12 H 4.105188 4.323425 3.603780 3.061308 3.957256 13 H 4.244575 4.927466 4.299583 2.400717 3.485622 14 C 2.178313 3.401017 3.933189 3.008420 2.179882 15 H 2.588039 4.299711 4.927285 3.484182 2.400301 16 H 2.388332 3.604590 4.324600 3.957147 3.061158 11 12 13 14 15 11 C 0.000000 12 H 1.107667 0.000000 13 H 1.105654 1.767284 0.000000 14 C 1.540906 2.167703 2.178589 0.000000 15 H 2.178584 2.877072 2.286814 1.105656 0.000000 16 H 2.167684 2.253203 2.876513 1.107665 1.767277 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.408528 0.092886 0.328169 2 6 0 1.408431 0.095369 0.327958 3 6 0 0.667758 1.300055 -0.174879 4 6 0 -0.670079 1.298915 -0.174725 5 1 0 -2.474604 0.125356 0.034927 6 1 0 2.474344 0.129627 0.034317 7 1 0 1.264487 2.136117 -0.521777 8 1 0 -1.268323 2.133950 -0.521479 9 1 0 -1.395259 0.104078 1.439276 10 1 0 1.395567 0.106834 1.439073 11 6 0 -0.769420 -1.212822 -0.181233 12 1 0 -1.125149 -1.399881 -1.213412 13 1 0 -1.141910 -2.057867 0.426731 14 6 0 0.771486 -1.211658 -0.180800 15 1 0 1.144902 -2.055668 0.428037 16 1 0 1.128054 -1.399017 -1.212631 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174436 4.6014148 2.5922099 Standard basis: 3-21G (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 3 bf 1 - 1 -2.661732201270 0.175529246868 0.620148672781 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C1 Shell 2 SP 2 bf 2 - 5 -2.661732201270 0.175529246868 0.620148672781 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -2.661732201270 0.175529246868 0.620148672781 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 4 S 3 bf 10 - 10 2.661549101852 0.180221457895 0.619749929961 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C2 Shell 5 SP 2 bf 11 - 14 2.661549101852 0.180221457895 0.619749929961 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C2 Shell 6 SP 1 bf 15 - 18 2.661549101852 0.180221457895 0.619749929961 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 7 S 3 bf 19 - 19 1.261880455833 2.456748241274 -0.330472484822 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C3 Shell 8 SP 2 bf 20 - 23 1.261880455833 2.456748241274 -0.330472484822 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C3 Shell 9 SP 1 bf 24 - 27 1.261880455833 2.456748241274 -0.330472484822 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 10 S 3 bf 28 - 28 -1.266266148946 2.454593850786 -0.330182458592 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C4 Shell 11 SP 2 bf 29 - 32 -1.266266148946 2.454593850786 -0.330182458592 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C4 Shell 12 SP 1 bf 33 - 36 -1.266266148946 2.454593850786 -0.330182458592 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H5 Shell 13 S 2 bf 37 - 37 -4.676324535081 0.236888999668 0.066002215717 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H5 Shell 14 S 1 bf 38 - 38 -4.676324535081 0.236888999668 0.066002215717 0.1831915800D+00 0.1000000000D+01 Atom H6 Shell 15 S 2 bf 39 - 39 4.675832450517 0.244958757380 0.064850041642 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H6 Shell 16 S 1 bf 40 - 40 4.675832450517 0.244958757380 0.064850041642 0.1831915800D+00 0.1000000000D+01 Atom H7 Shell 17 S 2 bf 41 - 41 2.389534186692 4.036676707822 -0.986015625962 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H7 Shell 18 S 1 bf 42 - 42 2.389534186692 4.036676707822 -0.986015625962 0.1831915800D+00 0.1000000000D+01 Atom H8 Shell 19 S 2 bf 43 - 43 -2.396782731000 4.032580524596 -0.985451827870 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H8 Shell 20 S 1 bf 44 - 44 -2.396782731000 4.032580524596 -0.985451827870 0.1831915800D+00 0.1000000000D+01 Atom H9 Shell 21 S 2 bf 45 - 45 -2.636657296896 0.196678857613 2.719837417379 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H9 Shell 22 S 1 bf 46 - 46 -2.636657296896 0.196678857613 2.719837417379 0.1831915800D+00 0.1000000000D+01 Atom H10 Shell 23 S 2 bf 47 - 47 2.637239923528 0.201887348004 2.719454452284 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H10 Shell 24 S 1 bf 48 - 48 2.637239923528 0.201887348004 2.719454452284 0.1831915800D+00 0.1000000000D+01 Atom C11 Shell 25 S 3 bf 49 - 49 -1.453992217291 -2.291901905781 -0.342481516942 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C11 Shell 26 SP 2 bf 50 - 53 -1.453992217291 -2.291901905781 -0.342481516942 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C11 Shell 27 SP 1 bf 54 - 57 -1.453992217291 -2.291901905781 -0.342481516942 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H12 Shell 28 S 2 bf 58 - 58 -2.126222828485 -2.645391660468 -2.293016072749 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H12 Shell 29 S 1 bf 59 - 59 -2.126222828485 -2.645391660468 -2.293016072749 0.1831915800D+00 0.1000000000D+01 Atom H13 Shell 30 S 2 bf 60 - 60 -2.157898092981 -3.888805507842 0.806404004540 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H13 Shell 31 S 1 bf 61 - 61 -2.157898092981 -3.888805507842 0.806404004540 0.1831915800D+00 0.1000000000D+01 Atom C14 Shell 32 S 3 bf 62 - 62 1.457896866683 -2.289701764147 -0.341661580969 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C14 Shell 33 SP 2 bf 63 - 66 1.457896866683 -2.289701764147 -0.341661580969 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C14 Shell 34 SP 1 bf 67 - 70 1.457896866683 -2.289701764147 -0.341661580969 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H15 Shell 35 S 2 bf 71 - 71 2.163551222262 -3.884650396823 0.808873262424 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H15 Shell 36 S 1 bf 72 - 72 2.163551222262 -3.884650396823 0.808873262424 0.1831915800D+00 0.1000000000D+01 Atom H16 Shell 37 S 2 bf 73 - 73 2.131712560270 -2.643758391320 -2.291541235913 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H16 Shell 38 S 1 bf 74 - 74 2.131712560270 -2.643758391320 -2.291541235913 0.1831915800D+00 0.1000000000D+01 There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 236.3446759154 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.58D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724584. 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(RHF) = -231.715456806 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0025 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -11.16586 -11.16541 -11.16380 -11.16364 -11.16347 Alpha occ. eigenvalues -- -11.16310 -1.11902 -1.00234 -0.99897 -0.84586 Alpha occ. eigenvalues -- -0.80905 -0.68320 -0.67180 -0.63972 -0.55986 Alpha occ. eigenvalues -- -0.55250 -0.55089 -0.52335 -0.51828 -0.45092 Alpha occ. eigenvalues -- -0.44774 -0.42353 -0.33702 Alpha virt. eigenvalues -- 0.18578 0.24956 0.27661 0.29978 0.32599 Alpha virt. eigenvalues -- 0.32682 0.35120 0.36886 0.37315 0.39371 Alpha virt. eigenvalues -- 0.40221 0.42456 0.44055 0.44472 0.51943 Alpha virt. eigenvalues -- 0.60836 0.65655 0.88757 0.93074 0.94428 Alpha virt. eigenvalues -- 1.01007 1.03717 1.04568 1.05055 1.07642 Alpha virt. eigenvalues -- 1.08487 1.09427 1.12638 1.17192 1.19211 Alpha virt. eigenvalues -- 1.21047 1.25512 1.30266 1.31329 1.31436 Alpha virt. eigenvalues -- 1.33197 1.35084 1.37716 1.39141 1.39668 Alpha virt. eigenvalues -- 1.42580 1.44363 1.49318 1.61190 1.71678 Alpha virt. eigenvalues -- 1.82984 2.01569 2.18892 2.30631 2.44879 Alpha virt. eigenvalues -- 2.84415 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -11.16586 -11.16541 -11.16380 -11.16364 -11.16347 1 1 C 1S -0.69683 0.69473 -0.01508 0.02358 0.00980 2 2S -0.07600 0.07252 -0.00083 0.00231 -0.00069 3 2PX -0.00102 -0.00025 -0.00008 -0.00030 0.00054 4 2PY 0.00005 0.00007 0.00113 -0.00043 0.00003 5 2PZ -0.00020 -0.00022 0.00003 0.00021 -0.00027 6 3S 0.07684 -0.06270 -0.00199 -0.00090 0.02134 7 3PX 0.01107 -0.00261 0.00050 0.00167 0.00918 8 3PY 0.00048 -0.00018 0.00971 0.00955 -0.00024 9 3PZ -0.00383 0.00314 0.00142 -0.00037 -0.00315 10 2 C 1S 0.70055 0.69098 0.01493 0.02381 -0.01006 11 2S 0.07639 0.07212 0.00082 0.00231 0.00067 12 2PX -0.00102 0.00025 -0.00008 0.00030 0.00054 13 2PY -0.00005 0.00007 -0.00113 -0.00044 -0.00003 14 2PZ 0.00020 -0.00022 -0.00003 0.00021 0.00027 15 3S -0.07718 -0.06230 0.00200 -0.00069 -0.02137 16 3PX 0.01109 0.00255 0.00053 -0.00177 0.00919 17 3PY -0.00046 -0.00018 -0.00979 0.00946 0.00034 18 3PZ 0.00384 0.00312 -0.00141 -0.00041 0.00316 19 3 C 1S 0.00096 -0.06603 -0.43688 0.58704 -0.54487 20 2S -0.00115 -0.00802 -0.04647 0.05669 -0.05663 21 2PX -0.00065 0.00037 0.00086 0.00094 0.00163 22 2PY -0.00023 0.00024 0.00135 -0.00091 0.00056 23 2PZ 0.00018 -0.00017 -0.00040 0.00009 -0.00032 24 3S 0.02031 0.01667 0.05044 -0.02967 0.06366 25 3PX 0.00574 0.00381 -0.01246 -0.00410 -0.01749 26 3PY -0.01522 -0.00726 -0.00993 0.00354 -0.01004 27 3PZ 0.00534 0.00275 0.00399 -0.00120 0.00434 28 4 C 1S -0.00130 -0.06594 0.43194 0.58601 0.54856 29 2S 0.00110 -0.00802 0.04599 0.05659 0.05699 30 2PX -0.00065 -0.00036 0.00087 -0.00094 0.00162 31 2PY 0.00024 0.00024 -0.00134 -0.00092 -0.00057 32 2PZ -0.00018 -0.00017 0.00040 0.00009 0.00032 33 3S -0.02022 0.01676 -0.05020 -0.02955 -0.06385 34 3PX 0.00569 -0.00383 -0.01251 0.00415 -0.01748 35 3PY 0.01519 -0.00734 0.00988 0.00354 0.01004 36 3PZ -0.00533 0.00277 -0.00398 -0.00119 -0.00434 37 5 H 1S -0.00095 0.00069 0.00033 0.00009 -0.00046 38 2S -0.00780 0.01045 0.00024 0.00095 0.00028 39 6 H 1S 0.00096 0.00068 -0.00033 0.00008 0.00046 40 2S 0.00785 0.01041 -0.00025 0.00095 -0.00029 41 7 H 1S -0.00012 -0.00056 0.00081 -0.00134 0.00095 42 2S 0.00159 0.00066 -0.00115 0.00665 -0.00236 43 8 H 1S 0.00012 -0.00057 -0.00080 -0.00134 -0.00096 44 2S -0.00159 0.00067 0.00109 0.00664 0.00239 45 9 H 1S -0.00167 0.00073 0.00005 -0.00036 -0.00181 46 2S -0.01063 0.00895 0.00000 0.00157 0.00205 47 10 H 1S 0.00167 0.00072 -0.00004 -0.00038 0.00182 48 2S 0.01068 0.00890 -0.00001 0.00158 -0.00204 49 11 C 1S 0.01862 -0.05914 -0.54553 -0.38186 0.43188 50 2S 0.00422 -0.00774 -0.05999 -0.04012 0.04633 51 2PX -0.00034 -0.00060 0.00039 -0.00033 0.00003 52 2PY -0.00053 0.00026 -0.00088 -0.00087 -0.00058 53 2PZ -0.00031 -0.00015 0.00025 0.00042 0.00048 54 3S -0.02429 0.01713 0.06378 0.02781 -0.05099 55 3PX 0.00186 -0.00348 0.00892 -0.00378 -0.00793 56 3PY -0.01221 0.00622 0.00621 0.00335 -0.00080 57 3PZ -0.00369 0.00289 -0.00133 -0.00096 -0.00449 58 12 H 1S 0.00138 -0.00078 -0.00186 -0.00036 0.00047 59 2S -0.00052 0.00000 -0.00846 -0.00632 0.00498 60 13 H 1S 0.00093 -0.00072 -0.00100 0.00007 0.00142 61 2S -0.00029 -0.00107 -0.00576 -0.00392 0.00790 62 14 C 1S -0.01888 -0.05917 0.54877 -0.37349 -0.43728 63 2S -0.00426 -0.00774 0.06033 -0.03921 -0.04688 64 2PX -0.00034 0.00060 0.00039 0.00033 0.00003 65 2PY 0.00053 0.00025 0.00089 -0.00087 0.00057 66 2PZ 0.00031 -0.00016 -0.00026 0.00042 -0.00048 67 3S 0.02437 0.01702 -0.06401 0.02682 0.05137 68 3PX 0.00186 0.00345 0.00890 0.00393 -0.00789 69 3PY 0.01224 0.00617 -0.00622 0.00329 0.00082 70 3PZ 0.00370 0.00287 0.00134 -0.00099 0.00448 71 15 H 1S -0.00094 -0.00071 0.00100 0.00009 -0.00142 72 2S 0.00029 -0.00107 0.00579 -0.00381 -0.00797 73 16 H 1S -0.00138 -0.00077 0.00186 -0.00034 -0.00047 74 2S 0.00052 0.00000 0.00851 -0.00620 -0.00506 6 7 8 9 10 O O O O O Eigenvalues -- -11.16310 -1.11902 -1.00234 -0.99897 -0.84586 1 1 C 1S 0.08493 -0.09405 -0.00432 0.13437 -0.11105 2 2S 0.00666 0.09209 0.00545 -0.12123 0.09741 3 2PX -0.00068 0.03855 -0.00546 -0.00522 -0.04535 4 2PY -0.00018 0.00486 -0.07415 0.00100 0.01001 5 2PZ 0.00015 -0.01803 -0.00041 0.01422 0.03140 6 3S 0.00787 0.22440 0.00700 -0.39651 0.39937 7 3PX 0.00513 0.00653 -0.00205 -0.01378 -0.00780 8 3PY -0.00299 0.00286 -0.00333 -0.00476 0.00347 9 3PZ -0.00274 -0.00340 -0.00002 0.00921 0.00934 10 2 C 1S 0.08483 -0.09405 -0.00433 -0.13438 -0.11103 11 2S 0.00666 0.09208 0.00546 0.12124 0.09740 12 2PX 0.00068 -0.03856 0.00559 -0.00522 0.04534 13 2PY -0.00018 0.00479 -0.07415 -0.00100 0.01009 14 2PZ 0.00015 -0.01801 -0.00040 -0.01420 0.03138 15 3S 0.00780 0.22437 0.00704 0.39653 0.39934 16 3PX -0.00509 -0.00653 0.00204 -0.01377 0.00780 17 3PY -0.00300 0.00285 -0.00333 0.00473 0.00349 18 3PZ -0.00273 -0.00339 -0.00002 -0.00919 0.00934 19 3 C 1S 0.37125 -0.10262 0.11481 -0.05414 0.06072 20 2S 0.03438 0.11418 -0.12098 0.05871 -0.06235 21 2PX 0.00081 -0.04368 0.07434 0.05913 0.11602 22 2PY 0.00057 -0.03815 -0.01200 -0.03951 -0.07318 23 2PZ 0.00005 0.01261 -0.00147 0.01451 0.03946 24 3S -0.01622 0.19077 -0.26817 0.11256 -0.18734 25 3PX -0.00223 -0.00952 0.01115 -0.00483 0.03444 26 3PY -0.00011 -0.00687 0.00692 0.01029 -0.01484 27 3PZ -0.00022 0.00245 -0.00454 -0.00162 0.01211 28 4 C 1S 0.37324 -0.10262 0.11481 0.05413 0.06071 29 2S 0.03459 0.11418 -0.12098 -0.05870 -0.06235 30 2PX -0.00081 0.04374 -0.07432 0.05907 -0.11589 31 2PY 0.00056 -0.03808 -0.01212 0.03961 -0.07338 32 2PZ 0.00005 0.01260 -0.00145 -0.01451 0.03949 33 3S -0.01646 0.19078 -0.26816 -0.11252 -0.18732 34 3PX 0.00216 0.00955 -0.01116 -0.00482 -0.03441 35 3PY -0.00007 -0.00686 0.00689 -0.01030 -0.01490 36 3PZ -0.00024 0.00245 -0.00453 0.00163 0.01212 37 5 H 1S -0.00075 0.03515 0.00438 -0.07024 0.08536 38 2S 0.00289 -0.00872 0.00078 -0.01156 0.03159 39 6 H 1S -0.00075 0.03515 0.00439 0.07025 0.08535 40 2S 0.00288 -0.00872 0.00079 0.01155 0.03158 41 7 H 1S -0.00099 0.03779 -0.05683 0.03142 -0.04521 42 2S 0.00537 -0.00285 -0.01105 0.00614 -0.01971 43 8 H 1S -0.00099 0.03779 -0.05683 -0.03141 -0.04521 44 2S 0.00538 -0.00284 -0.01105 -0.00614 -0.01971 45 9 H 1S -0.00116 0.04029 0.00179 -0.06444 0.08152 46 2S 0.00230 -0.00679 0.00318 0.00111 0.02980 47 10 H 1S -0.00115 0.04029 0.00179 0.06445 0.08152 48 2S 0.00229 -0.00679 0.00318 -0.00111 0.02980 49 11 C 1S 0.58511 -0.08577 -0.11705 0.06853 0.05789 50 2S 0.05910 0.08671 0.10933 -0.06526 -0.05059 51 2PX 0.00009 0.01795 0.03578 0.05403 -0.06520 52 2PY -0.00050 0.03181 -0.01354 -0.03657 0.06792 53 2PZ 0.00018 0.00829 0.00063 -0.01182 0.03666 54 3S -0.03783 0.18967 0.31915 -0.17910 -0.20644 55 3PX 0.00493 0.00196 0.00068 0.00242 -0.02118 56 3PY 0.00016 -0.00003 0.00156 0.00935 0.01964 57 3PZ -0.00105 0.00169 -0.00090 -0.00314 0.01337 58 12 H 1S -0.00041 0.03609 0.05829 -0.03748 -0.04650 59 2S 0.00838 -0.00416 0.00147 -0.00321 -0.01806 60 13 H 1S -0.00021 0.03369 0.06182 -0.03547 -0.04019 61 2S 0.00962 -0.00735 0.00817 0.00047 -0.01249 62 14 C 1S 0.58347 -0.08576 -0.11706 -0.06852 0.05789 63 2S 0.05893 0.08670 0.10935 0.06525 -0.05058 64 2PX -0.00009 -0.01801 -0.03575 0.05398 0.06509 65 2PY -0.00050 0.03178 -0.01359 0.03666 0.06804 66 2PZ 0.00018 0.00827 0.00061 0.01181 0.03666 67 3S -0.03764 0.18965 0.31916 0.17908 -0.20642 68 3PX -0.00496 -0.00195 -0.00067 0.00243 0.02116 69 3PY 0.00015 -0.00002 0.00154 -0.00934 0.01967 70 3PZ -0.00103 0.00168 -0.00091 0.00315 0.01338 71 15 H 1S -0.00022 0.03369 0.06183 0.03547 -0.04018 72 2S 0.00959 -0.00735 0.00817 -0.00048 -0.01248 73 16 H 1S -0.00041 0.03608 0.05831 0.03747 -0.04650 74 2S 0.00836 -0.00416 0.00147 0.00322 -0.01806 11 12 13 14 15 O O O O O Eigenvalues -- -0.80905 -0.68320 -0.67180 -0.63972 -0.55986 1 1 C 1S -0.02687 -0.06099 0.00592 0.00449 0.00412 2 2S 0.02087 0.04960 -0.00317 -0.00452 -0.00199 3 2PX -0.00454 -0.06126 0.15435 -0.00044 0.07950 4 2PY 0.12610 -0.03959 -0.00516 -0.03554 0.15730 5 2PZ 0.00801 0.10132 0.02233 0.14758 0.03642 6 3S 0.11306 0.26680 -0.02967 -0.01292 -0.01765 7 3PX 0.00615 -0.03226 0.10692 0.00192 0.07187 8 3PY 0.04603 -0.02248 -0.00568 -0.02343 0.11860 9 3PZ 0.00221 0.06702 0.01958 0.11107 0.03605 10 2 C 1S 0.02688 0.06100 0.00588 0.00443 0.00410 11 2S -0.02087 -0.04961 -0.00313 -0.00447 -0.00197 12 2PX -0.00433 -0.06146 -0.15428 0.00057 -0.07963 13 2PY -0.12612 0.03944 -0.00545 -0.03546 0.15720 14 2PZ -0.00795 -0.10115 0.02244 0.14776 0.03618 15 3S -0.11310 -0.26684 -0.02949 -0.01266 -0.01758 16 3PX 0.00624 -0.03239 -0.10687 -0.00184 -0.07194 17 3PY -0.04603 0.02239 -0.00587 -0.02339 0.11849 18 3PZ -0.00219 -0.06691 0.01965 0.11120 0.03584 19 3 C 1S 0.07777 -0.08248 0.00624 -0.00455 0.00539 20 2S -0.07677 0.08164 -0.00216 0.00441 -0.01230 21 2PX -0.08836 0.09101 -0.13801 -0.05253 0.26078 22 2PY 0.00147 0.05912 -0.15304 0.08864 -0.01719 23 2PZ -0.00751 -0.03555 0.06743 0.02178 0.04876 24 3S -0.24412 0.30374 -0.04806 0.01647 0.01318 25 3PX -0.02915 0.06235 -0.08958 -0.02533 0.16970 26 3PY 0.01028 0.03173 -0.10692 0.05652 0.00330 27 3PZ -0.00642 -0.01810 0.04675 0.02119 0.03325 28 4 C 1S -0.07778 0.08248 0.00619 -0.00461 0.00536 29 2S 0.07678 -0.08163 -0.00211 0.00447 -0.01226 30 2PX -0.08832 0.09126 0.13823 0.05231 -0.26077 31 2PY -0.00160 -0.05898 -0.15276 0.08882 -0.01755 32 2PZ 0.00753 0.03559 0.06737 0.02171 0.04881 33 3S 0.24416 -0.30374 -0.04788 0.01671 0.01332 34 3PX -0.02912 0.06249 0.08974 0.02517 -0.16973 35 3PY -0.01033 -0.03165 -0.10674 0.05663 0.00309 36 3PZ 0.00643 0.01813 0.04672 0.02114 0.03327 37 5 H 1S 0.01931 0.06200 -0.09856 -0.02938 -0.06151 38 2S 0.00886 0.03518 -0.07497 -0.02248 -0.05202 39 6 H 1S -0.01932 -0.06208 -0.09851 -0.02936 -0.06136 40 2S -0.00887 -0.03523 -0.07494 -0.02247 -0.05189 41 7 H 1S -0.07966 0.13584 -0.13117 0.02398 0.07265 42 2S -0.04280 0.08511 -0.08999 0.01726 0.06197 43 8 H 1S 0.07967 -0.13590 -0.13108 0.02412 0.07275 44 2S 0.04281 -0.08515 -0.08993 0.01735 0.06204 45 9 H 1S 0.02044 0.10057 0.01248 0.09089 0.02458 46 2S 0.00450 0.06307 0.00592 0.07637 0.02196 47 10 H 1S -0.02044 -0.10049 0.01253 0.09103 0.02443 48 2S -0.00449 -0.06300 0.00596 0.07647 0.02184 49 11 C 1S 0.10869 0.05060 0.00335 -0.00173 -0.00867 50 2S -0.08948 -0.04111 -0.00079 0.00124 0.00787 51 2PX 0.08372 0.03209 0.06949 0.00646 0.19662 52 2PY 0.02869 0.04960 0.08110 -0.09647 -0.03094 53 2PZ 0.00436 0.05065 0.03807 0.18346 -0.01631 54 3S -0.42100 -0.22550 -0.01958 0.00841 0.02727 55 3PX 0.02568 0.01845 0.04744 0.00274 0.14607 56 3PY -0.00295 0.02834 0.05545 -0.07064 -0.01787 57 3PZ 0.00192 0.03110 0.02650 0.13981 -0.01121 58 12 H 1S -0.08420 -0.07475 -0.04541 -0.09945 -0.02222 59 2S -0.03090 -0.04469 -0.03618 -0.07834 -0.02423 60 13 H 1S -0.09135 -0.04812 -0.04109 0.11213 -0.02869 61 2S -0.03978 -0.02527 -0.03167 0.09078 -0.02694 62 14 C 1S -0.10869 -0.05060 0.00338 -0.00166 -0.00866 63 2S 0.08948 0.04111 -0.00081 0.00120 0.00786 64 2PX 0.08377 0.03209 -0.06965 -0.00646 -0.19657 65 2PY -0.02857 -0.04963 0.08102 -0.09637 -0.03118 66 2PZ -0.00429 -0.05039 0.03809 0.18356 -0.01648 67 3S 0.42100 0.22549 -0.01974 0.00815 0.02718 68 3PX 0.02568 0.01844 -0.04755 -0.00274 -0.14603 69 3PY 0.00297 -0.02836 0.05539 -0.07056 -0.01806 70 3PZ -0.00189 -0.03092 0.02653 0.13987 -0.01135 71 15 H 1S 0.09135 0.04818 -0.04107 0.11210 -0.02877 72 2S 0.03978 0.02531 -0.03165 0.09078 -0.02701 73 16 H 1S 0.08420 0.07462 -0.04551 -0.09951 -0.02218 74 2S 0.03090 0.04460 -0.03625 -0.07839 -0.02420 16 17 18 19 20 O O O O O Eigenvalues -- -0.55250 -0.55089 -0.52335 -0.51828 -0.45092 1 1 C 1S 0.00894 -0.00422 -0.02629 -0.00042 -0.01160 2 2S -0.00814 0.00339 0.02282 -0.00244 0.00925 3 2PX 0.13582 0.05109 0.22172 -0.00140 0.03055 4 2PY 0.00036 -0.14459 0.02048 -0.09388 -0.17349 5 2PZ 0.18148 -0.08425 -0.07370 0.16590 -0.11472 6 3S -0.04502 0.01375 0.08278 0.01768 0.05015 7 3PX 0.11968 0.04914 0.18900 0.01565 0.02913 8 3PY -0.00057 -0.10355 0.00931 -0.06761 -0.14854 9 3PZ 0.16941 -0.07076 -0.05748 0.15219 -0.11908 10 2 C 1S -0.00892 -0.00429 0.02630 -0.00042 0.01160 11 2S 0.00811 0.00346 -0.02283 -0.00243 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-0.18711 37 5 H 1S 0.67273 -0.29891 -0.01771 -0.31892 -0.02241 38 2S -0.22170 -0.25536 -0.38519 -0.34911 -0.22904 39 6 H 1S 0.67227 0.29885 -0.01785 0.31905 -0.02245 40 2S -0.22271 0.25553 -0.38530 0.34888 -0.22891 41 7 H 1S -0.26997 0.54331 0.20628 -0.41230 0.02316 42 2S -0.61248 0.64025 -0.41414 -0.62588 -0.01805 43 8 H 1S -0.27091 -0.54333 0.20557 0.41246 0.02313 44 2S -0.61194 -0.63966 -0.41507 0.62563 -0.01796 45 9 H 1S -0.08320 0.17855 0.16099 0.30080 -0.10220 46 2S -0.15411 0.05600 -0.28889 0.28198 -0.13491 47 10 H 1S -0.08285 -0.17862 0.16125 -0.30062 -0.10214 48 2S -0.15462 -0.05576 -0.28873 -0.28232 -0.13495 49 11 C 1S -0.01475 0.00088 0.01188 -0.00707 0.00316 50 2S 0.11406 0.01285 -0.45054 0.06396 -1.06031 51 2PX 0.11567 0.02713 0.02508 -0.00228 -0.03096 52 2PY -0.17449 0.06733 0.19022 0.13391 -0.12378 53 2PZ 0.14710 -0.07516 -0.11697 -0.17504 0.05743 54 3S -0.21379 0.05181 0.65137 0.30033 1.46341 55 3PX -0.22670 0.30853 -0.05250 0.19514 -0.21320 56 3PY 0.18203 -0.31930 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2.84415 1 1 C 1S 0.00208 -0.05887 0.03557 -0.09705 2 2S 0.87578 -1.29803 0.62818 -1.23639 3 2PX 0.13593 0.01501 0.05261 -0.05547 4 2PY 0.08814 -0.00940 -0.23634 -0.02748 5 2PZ -0.09679 0.03762 0.08146 -0.05455 6 3S -1.03283 3.28974 -2.19009 4.11437 7 3PX 0.34712 0.22744 -0.89309 1.14896 8 3PY -0.30624 -0.21995 -0.36006 -0.32079 9 3PZ 0.39758 -0.31321 -0.26863 -0.26336 10 2 C 1S -0.00209 -0.05889 -0.03548 0.09708 11 2S -0.87568 -1.29825 -0.62663 1.23695 12 2PX 0.13592 -0.01506 0.05221 -0.05565 13 2PY -0.08791 -0.00917 0.23644 0.02733 14 2PZ 0.09673 0.03759 -0.08156 0.05459 15 3S 1.03313 3.29133 2.18565 -4.11574 16 3PX 0.34727 -0.22781 -0.89322 1.14930 17 3PY 0.30608 -0.21971 0.35897 0.32269 18 3PZ -0.39776 -0.31282 0.26928 0.26279 19 3 C 1S -0.00691 0.02143 0.04803 -0.03476 20 2S -0.74837 0.19844 1.05870 -0.24080 21 2PX 0.10268 -0.04700 0.02195 -0.00951 22 2PY 0.18518 0.06052 -0.20680 -0.05518 23 2PZ -0.08418 0.00487 0.06301 0.01512 24 3S 2.35828 -0.93812 -4.07593 1.98062 25 3PX 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-0.00053 -0.00265 41 42 43 44 45 41 7 H 1S 0.18284 42 2S 0.08210 0.09507 43 8 H 1S 0.00000 -0.00027 0.18284 44 2S -0.00027 -0.00092 0.08210 0.09507 45 9 H 1S 0.00000 0.00000 0.00000 0.00005 0.17480 46 2S 0.00000 -0.00004 0.00012 0.00110 0.09654 47 10 H 1S 0.00000 0.00005 0.00000 0.00000 0.00000 48 2S 0.00012 0.00110 0.00000 -0.00004 0.00012 49 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 51 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 52 2PY 0.00000 0.00000 0.00000 0.00005 -0.00003 53 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 54 3S 0.00000 0.00002 0.00002 0.00039 -0.00234 55 3PX 0.00000 0.00000 0.00001 0.00006 -0.00041 56 3PY 0.00000 -0.00003 0.00010 0.00150 -0.00151 57 3PZ 0.00000 0.00000 0.00000 -0.00003 -0.00419 58 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 2S 0.00000 0.00000 0.00000 -0.00004 0.00016 60 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 2S 0.00000 0.00000 0.00000 -0.00002 -0.00037 62 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PY 0.00000 0.00005 0.00000 0.00000 0.00000 66 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 3S 0.00002 0.00039 0.00000 0.00002 -0.00005 68 3PX 0.00001 0.00006 0.00000 0.00000 0.00005 69 3PY 0.00010 0.00150 0.00000 -0.00003 -0.00004 70 3PZ 0.00000 -0.00003 0.00000 0.00000 0.00003 71 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 -0.00002 0.00000 0.00000 0.00001 73 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 -0.00004 0.00000 0.00000 0.00000 46 47 48 49 50 46 2S 0.15048 47 10 H 1S 0.00012 0.17480 48 2S 0.00161 0.09654 0.15048 49 11 C 1S 0.00013 0.00000 0.00000 2.04169 50 2S -0.00077 0.00000 -0.00002 0.02401 0.09556 51 2PX -0.00022 0.00000 -0.00001 0.00000 0.00000 52 2PY -0.00154 0.00000 -0.00004 0.00000 0.00000 53 2PZ -0.00254 0.00000 0.00001 0.00000 0.00000 54 3S -0.01023 -0.00005 -0.00088 -0.08325 0.17449 55 3PX -0.00084 0.00005 0.00056 0.00000 0.00000 56 3PY -0.00463 -0.00004 -0.00046 0.00000 0.00000 57 3PZ -0.01697 0.00003 0.00047 0.00000 0.00000 58 12 H 1S 0.00015 0.00000 0.00000 -0.00082 0.00817 59 2S 0.00269 0.00000 0.00000 0.00176 0.00278 60 13 H 1S -0.00052 0.00000 0.00000 -0.00083 0.00824 61 2S -0.00179 0.00001 0.00022 0.00164 0.00321 62 14 C 1S 0.00000 0.00000 0.00013 0.00000 -0.00003 63 2S -0.00002 -0.00001 -0.00077 -0.00003 0.00083 64 2PX -0.00001 -0.00001 -0.00021 -0.00030 0.00511 65 2PY -0.00004 -0.00003 -0.00154 0.00000 0.00000 66 2PZ 0.00001 -0.00005 -0.00254 0.00000 0.00000 67 3S -0.00088 -0.00234 -0.01023 0.00191 0.00319 68 3PX 0.00055 -0.00041 -0.00083 0.00069 0.00777 69 3PY -0.00046 -0.00152 -0.00465 0.00000 0.00000 70 3PZ 0.00047 -0.00419 -0.01696 0.00000 0.00000 71 15 H 1S 0.00000 0.00000 -0.00052 0.00000 -0.00001 72 2S 0.00022 -0.00037 -0.00180 0.00013 -0.00075 73 16 H 1S 0.00000 0.00000 0.00015 0.00000 -0.00001 74 2S 0.00000 0.00016 0.00269 0.00013 -0.00077 51 52 53 54 55 51 2PX 0.27128 52 2PY 0.00000 0.27094 53 2PZ 0.00000 0.00000 0.27855 54 3S 0.00000 0.00000 0.00000 0.94168 55 3PX 0.10909 0.00000 0.00000 0.00000 0.17057 56 3PY 0.00000 0.11686 0.00000 0.00000 0.00000 57 3PZ 0.00000 0.00000 0.13506 0.00000 0.00000 58 12 H 1S 0.00558 0.00129 0.05020 0.05659 0.00827 59 2S 0.00448 0.00124 0.03991 0.01907 0.00981 60 13 H 1S 0.00613 0.03297 0.01834 0.05650 0.00868 61 2S 0.00494 0.02637 0.01433 0.02074 0.01030 62 14 C 1S -0.00030 0.00000 0.00000 0.00191 0.00068 63 2S 0.00511 0.00000 0.00000 0.00319 0.00777 64 2PX 0.03733 0.00000 0.00000 0.03412 0.04515 65 2PY 0.00000 0.00030 0.00000 0.00000 0.00000 66 2PZ 0.00000 0.00000 0.00005 0.00000 0.00000 67 3S 0.03411 0.00000 0.00000 -0.06790 0.03317 68 3PX 0.04516 0.00000 0.00000 0.03319 0.04741 69 3PY -0.00001 -0.00181 0.00000 -0.00001 0.00000 70 3PZ 0.00000 0.00000 -0.00425 0.00000 0.00000 71 15 H 1S -0.00007 -0.00001 -0.00001 -0.00261 -0.00398 72 2S -0.00307 -0.00032 -0.00037 -0.01162 -0.01287 73 16 H 1S -0.00007 0.00000 -0.00002 -0.00264 -0.00409 74 2S -0.00318 0.00001 -0.00078 -0.01150 -0.01305 56 57 58 59 60 56 3PY 0.19522 57 3PZ 0.00000 0.24256 58 12 H 1S 0.00118 0.08292 0.17789 59 2S 0.00194 0.09594 0.09642 0.14540 60 13 H 1S 0.05048 0.03220 -0.00020 -0.00523 0.17881 61 2S 0.05909 0.03604 -0.00532 -0.01546 0.09694 62 14 C 1S 0.00000 0.00000 0.00000 0.00013 0.00000 63 2S 0.00000 0.00000 -0.00001 -0.00077 -0.00001 64 2PX 0.00001 0.00000 -0.00007 -0.00318 -0.00007 65 2PY -0.00182 0.00000 0.00000 0.00001 -0.00001 66 2PZ 0.00000 -0.00425 -0.00002 -0.00078 -0.00001 67 3S 0.00001 0.00000 -0.00264 -0.01150 -0.00261 68 3PX 0.00000 0.00000 -0.00409 -0.01305 -0.00398 69 3PY -0.01410 0.00000 0.00005 0.00023 -0.00095 70 3PZ 0.00000 -0.02561 -0.00217 -0.00683 -0.00104 71 15 H 1S -0.00094 -0.00104 0.00000 0.00015 -0.00001 72 2S -0.00284 -0.00360 0.00015 0.00210 -0.00078 73 16 H 1S 0.00005 -0.00216 -0.00001 -0.00091 0.00000 74 2S 0.00023 -0.00682 -0.00091 -0.00376 0.00015 61 62 63 64 65 61 2S 0.14473 62 14 C 1S 0.00013 2.04169 63 2S -0.00075 0.02401 0.09556 64 2PX -0.00307 0.00000 0.00000 0.27128 65 2PY -0.00033 0.00000 0.00000 0.00000 0.27092 66 2PZ -0.00036 0.00000 0.00000 0.00000 0.00000 67 3S -0.01162 -0.08325 0.17449 0.00000 0.00000 68 3PX -0.01286 0.00000 0.00000 0.10912 0.00000 69 3PY -0.00286 0.00000 0.00000 0.00000 0.11683 70 3PZ -0.00358 0.00000 0.00000 0.00000 0.00000 71 15 H 1S -0.00078 -0.00083 0.00824 0.00616 0.03289 72 2S -0.00313 0.00164 0.00321 0.00496 0.02631 73 16 H 1S 0.00015 -0.00082 0.00817 0.00560 0.00129 74 2S 0.00210 0.00176 0.00278 0.00450 0.00125 66 67 68 69 70 66 2PZ 0.27856 67 3S 0.00000 0.94166 68 3PX 0.00000 0.00000 0.17066 69 3PY 0.00000 0.00000 0.00000 0.19513 70 3PZ 0.13507 0.00000 0.00000 0.00000 0.24260 71 15 H 1S 0.01839 0.05650 0.00873 0.05035 0.03228 72 2S 0.01437 0.02073 0.01035 0.05895 0.03613 73 16 H 1S 0.05017 0.05658 0.00831 0.00119 0.08288 74 2S 0.03989 0.01907 0.00986 0.00195 0.09589 71 72 73 74 71 15 H 1S 0.17881 72 2S 0.09694 0.14474 73 16 H 1S -0.00020 -0.00532 0.17789 74 2S -0.00523 -0.01546 0.09642 0.14539 Gross orbital populations: 1 1 1 C 1S 1.98945 2 2S 0.34334 3 2PX 0.53904 4 2PY 0.53396 5 2PZ 0.53545 6 3S 1.13505 7 3PX 0.50158 8 3PY 0.34008 9 3PZ 0.54436 10 2 C 1S 1.98945 11 2S 0.34334 12 2PX 0.53905 13 2PY 0.53395 14 2PZ 0.53545 15 3S 1.13504 16 3PX 0.50150 17 3PY 0.34013 18 3PZ 0.54441 19 3 C 1S 1.98801 20 2S 0.38943 21 2PX 0.62125 22 2PY 0.53556 23 2PZ 0.42934 24 3S 0.90453 25 3PX 0.30296 26 3PY 0.46517 27 3PZ 0.57342 28 4 C 1S 1.98801 29 2S 0.38943 30 2PX 0.62125 31 2PY 0.53556 32 2PZ 0.42934 33 3S 0.90453 34 3PX 0.30326 35 3PY 0.46488 36 3PZ 0.57340 37 5 H 1S 0.46362 38 2S 0.32659 39 6 H 1S 0.46362 40 2S 0.32659 41 7 H 1S 0.47260 42 2S 0.30474 43 8 H 1S 0.47260 44 2S 0.30474 45 9 H 1S 0.45700 46 2S 0.32472 47 10 H 1S 0.45700 48 2S 0.32471 49 11 C 1S 1.98925 50 2S 0.34467 51 2PX 0.52568 52 2PY 0.52693 53 2PZ 0.53910 54 3S 1.09883 55 3PX 0.37748 56 3PY 0.43553 57 3PZ 0.55591 58 12 H 1S 0.46354 59 2S 0.32618 60 13 H 1S 0.46525 61 2S 0.33043 62 14 C 1S 1.98925 63 2S 0.34467 64 2PX 0.52570 65 2PY 0.52690 66 2PZ 0.53911 67 3S 1.09881 68 3PX 0.37768 69 3PY 0.43530 70 3PZ 0.55596 71 15 H 1S 0.46525 72 2S 0.33043 73 16 H 1S 0.46355 74 2S 0.32618 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.458885 -0.017713 -0.099283 0.274518 0.391663 -0.000039 2 C -0.017713 5.458904 0.274508 -0.099270 -0.000039 0.391659 3 C -0.099283 0.274508 5.306324 0.537186 0.003263 -0.041344 4 C 0.274518 -0.099270 0.537186 5.306347 -0.041345 0.003262 5 H 0.391663 -0.000039 0.003263 -0.041345 0.503464 0.000002 6 H -0.000039 0.391659 -0.041344 0.003262 0.000002 0.503469 7 H 0.002214 -0.034999 0.402705 -0.033767 -0.000034 -0.002692 8 H -0.034995 0.002214 -0.033767 0.402708 -0.002692 -0.000034 9 H 0.387095 0.001149 -0.002034 -0.053743 -0.026156 -0.000048 10 H 0.001149 0.387102 -0.053750 -0.002037 -0.000048 -0.026158 11 C 0.242352 -0.060722 0.001286 -0.090908 -0.036474 0.002957 12 H -0.045906 0.002612 0.001089 0.000307 -0.003621 -0.000070 13 H -0.042401 0.002901 -0.000296 0.004307 -0.000610 -0.000050 14 C -0.060751 0.242309 -0.090857 0.001299 0.002958 -0.036476 15 H 0.002900 -0.042408 0.004306 -0.000297 -0.000050 -0.000605 16 H 0.002615 -0.045901 0.000313 0.001084 -0.000070 -0.003626 7 8 9 10 11 12 1 C 0.002214 -0.034995 0.387095 0.001149 0.242352 -0.045906 2 C -0.034999 0.002214 0.001149 0.387102 -0.060722 0.002612 3 C 0.402705 -0.033767 -0.002034 -0.053750 0.001286 0.001089 4 C -0.033767 0.402708 -0.053743 -0.002037 -0.090908 0.000307 5 H -0.000034 -0.002692 -0.026156 -0.000048 -0.036474 -0.003621 6 H -0.002692 -0.000034 -0.000048 -0.026158 0.002957 -0.000070 7 H 0.442110 -0.001455 -0.000037 0.001267 -0.000012 -0.000002 8 H -0.001455 0.442103 0.001268 -0.000037 0.002104 -0.000038 9 H -0.000037 0.001268 0.518365 0.001851 -0.046153 0.002998 10 H 0.001267 -0.000037 0.001851 0.518364 -0.000381 -0.000005 11 C -0.000012 0.002104 -0.046153 -0.000381 5.460561 0.390307 12 H -0.000002 -0.000038 0.002998 -0.000005 0.390307 0.516124 13 H 0.000001 -0.000025 -0.002679 0.000229 0.389363 -0.026206 14 C 0.002104 -0.000012 -0.000386 -0.046156 0.227769 -0.044686 15 H -0.000025 0.000001 0.000230 -0.002685 -0.043986 0.002407 16 H -0.000038 -0.000002 -0.000005 0.002997 -0.044680 -0.005585 13 14 15 16 1 C -0.042401 -0.060751 0.002900 0.002615 2 C 0.002901 0.242309 -0.042408 -0.045901 3 C -0.000296 -0.090857 0.004306 0.000313 4 C 0.004307 0.001299 -0.000297 0.001084 5 H -0.000610 0.002958 -0.000050 -0.000070 6 H -0.000050 -0.036476 -0.000605 -0.003626 7 H 0.000001 0.002104 -0.000025 -0.000038 8 H -0.000025 -0.000012 0.000001 -0.000002 9 H -0.002679 -0.000386 0.000230 -0.000005 10 H 0.000229 -0.046156 -0.002685 0.002997 11 C 0.389363 0.227769 -0.043986 -0.044680 12 H -0.026206 -0.044686 0.002407 -0.005585 13 H 0.517421 -0.043981 -0.004700 0.002404 14 C -0.043981 5.460575 0.389366 0.390310 15 H -0.004700 0.389366 0.517432 -0.026207 16 H 0.002404 0.390310 -0.026207 0.516114 Mulliken charges: 1 1 C -0.462303 2 C -0.462307 3 C -0.209647 4 C -0.209652 5 H 0.209788 6 H 0.209792 7 H 0.222658 8 H 0.222659 9 H 0.218285 10 H 0.218296 11 C -0.393383 12 H 0.210277 13 H 0.204320 14 C -0.393384 15 H 0.204322 16 H 0.210278 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034229 2 C -0.034219 3 C 0.013012 4 C 0.013007 11 C 0.021214 14 C 0.021216 Electronic spatial extent (au): = 552.1989 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.2156 Z= 0.0446 Tot= 0.2202 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.3769 YY= -39.0079 ZZ= -39.9952 XY= 0.0013 XZ= 0.0005 YZ= -0.9557 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4164 YY= -0.2145 ZZ= -1.2019 XY= 0.0013 XZ= 0.0005 YZ= -0.9557 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0077 YYY= 1.3778 ZZZ= 1.5328 XYY= 0.0024 XXY= 2.6645 XXZ= -1.4735 XZZ= 0.0035 YZZ= -2.4177 YYZ= -2.2629 XYZ= 0.0009 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -329.4025 YYYY= -330.2261 ZZZZ= -83.9957 XXXY= -0.0031 XXXZ= 0.0030 YYYX= 0.0101 YYYZ= -11.4042 ZZZX= -0.0002 ZZZY= 2.2879 XXYY= -107.8856 XXZZ= -71.4051 YYZZ= -71.4936 XXYZ= -2.7538 YYXZ= 0.0029 ZZXY= -0.0002 N-N= 2.363446759154D+02 E-N=-1.011014613829D+03 KE= 2.311330485603D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -11.165860 15.884966 2 O -11.165414 15.879816 3 O -11.163798 15.882285 4 O -11.163639 15.874341 5 O -11.163471 15.879468 6 O -11.163101 15.875524 7 O -1.119021 1.343538 8 O -1.002337 1.478991 9 O -0.998973 1.397741 10 O -0.845860 1.376343 11 O -0.809047 1.344424 12 O -0.683200 1.247676 13 O -0.671805 0.899987 14 O -0.639722 0.852541 15 O -0.559862 1.267520 16 O -0.552504 0.977484 17 O -0.550888 1.091623 18 O -0.523346 1.146329 19 O -0.518285 1.077329 20 O -0.450920 1.193108 21 O -0.447742 1.281424 22 O -0.423533 1.232676 23 O -0.337023 1.081390 24 V 0.185781 1.159458 25 V 0.249565 0.900024 26 V 0.276606 0.823044 27 V 0.299782 0.881302 28 V 0.325993 1.037205 29 V 0.326822 0.972584 30 V 0.351200 1.253689 31 V 0.368856 1.151769 32 V 0.373151 1.351294 33 V 0.393714 1.300221 34 V 0.402205 1.145655 35 V 0.424562 1.537513 36 V 0.440548 1.091046 37 V 0.444719 1.382308 38 V 0.519426 1.556733 39 V 0.608361 1.817563 40 V 0.656553 1.746987 41 V 0.887571 2.018901 42 V 0.930738 2.119214 43 V 0.944281 2.091171 44 V 1.010073 2.545380 45 V 1.037172 2.776797 46 V 1.045683 2.513242 47 V 1.050550 2.876769 48 V 1.076417 2.782755 49 V 1.084870 2.658634 50 V 1.094271 2.783121 51 V 1.126377 3.002605 52 V 1.171920 2.646719 53 V 1.192105 2.613447 54 V 1.210465 2.726885 55 V 1.255116 3.036769 56 V 1.302656 2.997960 57 V 1.313285 3.178196 58 V 1.314361 2.810744 59 V 1.331973 2.984635 60 V 1.350841 3.000105 61 V 1.377163 2.929345 62 V 1.391408 2.788339 63 V 1.396679 3.101277 64 V 1.425795 3.116343 65 V 1.443630 3.254976 66 V 1.493179 2.657414 67 V 1.611896 2.688009 68 V 1.716777 3.149739 69 V 1.829841 2.914247 70 V 2.015686 3.303728 71 V 2.188916 3.461209 72 V 2.306311 3.313057 73 V 2.448788 3.595462 74 V 2.844148 3.749323 Total kinetic energy from orbitals= 2.311330485603D+02 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 -0.001419101 -0.016652190 0.017230841 2 6 -0.001360931 0.016668980 0.017230944 3 6 -0.009296724 -0.020179581 -0.007184280 4 6 -0.009206318 0.020218386 -0.007180622 5 1 0.000068592 0.014834757 0.003141359 6 1 0.000003696 -0.014834332 0.003148917 7 1 0.003162521 -0.009070197 0.001982307 8 1 0.003199924 0.009056625 0.001979687 9 1 0.002418107 0.000506464 -0.014172435 10 1 0.002417572 -0.000520470 -0.014176197 11 6 0.021274110 -0.017454403 -0.007072754 12 1 -0.005571421 0.004439606 0.014325087 13 1 -0.010722900 0.004213772 -0.008256315 14 6 0.021366808 0.017358728 -0.007045683 15 1 -0.010737849 -0.004159409 -0.008268056 16 1 -0.005596085 -0.004426737 0.014317202 ------------------------------------------------------------------- Cartesian Forces: Max 0.021366808 RMS 0.011028388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026776496 RMS 0.005880928 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00282 0.00710 0.01303 0.01382 0.01879 Eigenvalues --- 0.02787 0.02930 0.03638 0.04451 0.04736 Eigenvalues --- 0.05089 0.05791 0.05806 0.07850 0.08590 Eigenvalues --- 0.08595 0.09240 0.09262 0.09982 0.11765 Eigenvalues --- 0.12498 0.16000 0.16000 0.19493 0.20587 Eigenvalues --- 0.21871 0.27068 0.27159 0.28472 0.30439 Eigenvalues --- 0.31862 0.32468 0.32469 0.32848 0.32849 Eigenvalues --- 0.33011 0.33011 0.33064 0.33065 0.35495 Eigenvalues --- 0.35496 0.55100 RFO step: Lambda=-9.16386717D-03 EMin= 2.82114005D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02555102 RMS(Int)= 0.00039795 Iteration 2 RMS(Cart)= 0.00034642 RMS(Int)= 0.00012266 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00012266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83630 0.00797 0.00000 0.02139 0.02138 2.85767 R2 2.09032 -0.01513 0.00000 -0.04461 -0.04461 2.04571 R3 2.09994 -0.01431 0.00000 -0.04287 -0.04287 2.05708 R4 2.91093 0.00413 0.00000 0.01653 0.01654 2.92747 R5 2.83629 0.00797 0.00000 0.02139 0.02138 2.85767 R6 2.09032 -0.01514 0.00000 -0.04461 -0.04461 2.04571 R7 2.09996 -0.01431 0.00000 -0.04288 -0.04288 2.05708 R8 2.91095 0.00414 0.00000 0.01658 0.01659 2.92754 R9 2.52815 -0.02678 0.00000 -0.04871 -0.04873 2.47942 R10 2.04878 -0.00811 0.00000 -0.02227 -0.02227 2.02651 R11 2.04878 -0.00811 0.00000 -0.02226 -0.02226 2.02651 R12 2.09319 -0.01587 0.00000 -0.04700 -0.04700 2.04619 R13 2.08938 -0.01415 0.00000 -0.04165 -0.04165 2.04774 R14 2.91189 0.00761 0.00000 0.03197 0.03199 2.94388 R15 2.08939 -0.01415 0.00000 -0.04165 -0.04165 2.04773 R16 2.09318 -0.01587 0.00000 -0.04699 -0.04699 2.04619 A1 1.94096 -0.00048 0.00000 -0.00939 -0.00938 1.93158 A2 1.89764 0.00027 0.00000 0.01375 0.01378 1.91142 A3 1.94569 0.00114 0.00000 -0.00157 -0.00174 1.94396 A4 1.85072 0.00071 0.00000 0.00761 0.00761 1.85833 A5 1.91461 -0.00127 0.00000 -0.00572 -0.00573 1.90888 A6 1.91159 -0.00040 0.00000 -0.00401 -0.00400 1.90760 A7 1.94093 -0.00048 0.00000 -0.00938 -0.00937 1.93156 A8 1.89757 0.00027 0.00000 0.01372 0.01376 1.91133 A9 1.94586 0.00114 0.00000 -0.00157 -0.00174 1.94413 A10 1.85070 0.00071 0.00000 0.00759 0.00760 1.85830 A11 1.91458 -0.00126 0.00000 -0.00570 -0.00571 1.90887 A12 1.91156 -0.00040 0.00000 -0.00401 -0.00399 1.90757 A13 2.08606 0.00202 0.00000 -0.00290 -0.00315 2.08290 A14 2.04265 0.00463 0.00000 0.03478 0.03480 2.07745 A15 2.15447 -0.00665 0.00000 -0.03192 -0.03189 2.12259 A16 2.08602 0.00202 0.00000 -0.00288 -0.00314 2.08288 A17 2.04268 0.00463 0.00000 0.03478 0.03479 2.07747 A18 2.15449 -0.00666 0.00000 -0.03193 -0.03190 2.12259 A19 1.89448 -0.00027 0.00000 -0.01219 -0.01215 1.88233 A20 1.90311 0.00095 0.00000 0.00177 0.00187 1.90499 A21 1.99782 -0.00377 0.00000 -0.01653 -0.01664 1.98118 A22 1.84952 -0.00015 0.00000 0.00897 0.00886 1.85838 A23 1.89815 0.00149 0.00000 0.00989 0.00969 1.90784 A24 1.91486 0.00199 0.00000 0.00980 0.00980 1.92466 A25 1.99789 -0.00377 0.00000 -0.01653 -0.01665 1.98124 A26 1.90306 0.00095 0.00000 0.00175 0.00185 1.90492 A27 1.89450 -0.00027 0.00000 -0.01214 -0.01209 1.88240 A28 1.91486 0.00200 0.00000 0.00981 0.00981 1.92466 A29 1.89813 0.00149 0.00000 0.00987 0.00967 1.90780 A30 1.84951 -0.00016 0.00000 0.00896 0.00885 1.85836 D1 -2.88882 -0.00124 0.00000 -0.01755 -0.01773 -2.90655 D2 0.25441 0.00028 0.00000 0.00380 0.00395 0.25836 D3 1.36299 -0.00200 0.00000 -0.02970 -0.02987 1.33312 D4 -1.77697 -0.00047 0.00000 -0.00836 -0.00818 -1.78515 D5 -0.74608 -0.00240 0.00000 -0.03279 -0.03293 -0.77901 D6 2.39714 -0.00088 0.00000 -0.01145 -0.01125 2.38589 D7 -1.41719 0.00060 0.00000 0.03270 0.03261 -1.38458 D8 2.85870 0.00043 0.00000 0.02769 0.02767 2.88637 D9 0.70664 -0.00022 0.00000 0.02526 0.02525 0.73189 D10 0.74056 -0.00012 0.00000 0.01555 0.01549 0.75605 D11 -1.26674 -0.00029 0.00000 0.01054 0.01055 -1.25619 D12 2.86439 -0.00095 0.00000 0.00810 0.00813 2.87252 D13 2.76510 -0.00021 0.00000 0.01917 0.01913 2.78423 D14 0.75781 -0.00038 0.00000 0.01416 0.01419 0.77200 D15 -1.39426 -0.00103 0.00000 0.01173 0.01177 -1.38249 D16 2.88868 0.00124 0.00000 0.01760 0.01778 2.90647 D17 -0.25464 -0.00028 0.00000 -0.00379 -0.00394 -0.25858 D18 -1.36321 0.00200 0.00000 0.02973 0.02989 -1.33331 D19 1.77666 0.00047 0.00000 0.00834 0.00817 1.78483 D20 0.74589 0.00240 0.00000 0.03281 0.03295 0.77884 D21 -2.39743 0.00087 0.00000 0.01142 0.01122 -2.38621 D22 -0.70553 0.00023 0.00000 -0.02524 -0.02524 -0.73077 D23 -2.85759 -0.00043 0.00000 -0.02767 -0.02765 -2.88524 D24 1.41832 -0.00060 0.00000 -0.03268 -0.03259 1.38574 D25 -2.86334 0.00095 0.00000 -0.00812 -0.00815 -2.87149 D26 1.26778 0.00029 0.00000 -0.01055 -0.01056 1.25723 D27 -0.73949 0.00012 0.00000 -0.01556 -0.01550 -0.75498 D28 1.39536 0.00103 0.00000 -0.01174 -0.01179 1.38358 D29 -0.75670 0.00038 0.00000 -0.01417 -0.01420 -0.77089 D30 -2.76397 0.00020 0.00000 -0.01918 -0.01913 -2.78310 D31 -0.00010 0.00000 0.00000 -0.00003 -0.00003 -0.00013 D32 3.13975 -0.00162 0.00000 -0.02274 -0.02222 3.11752 D33 -3.13985 0.00161 0.00000 0.02273 0.02221 -3.11764 D34 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 D35 -0.00076 0.00000 0.00000 -0.00001 -0.00001 -0.00077 D36 2.14495 0.00007 0.00000 -0.00204 -0.00208 2.14287 D37 -2.12262 0.00180 0.00000 0.01954 0.01964 -2.10298 D38 2.12105 -0.00180 0.00000 -0.01961 -0.01971 2.10134 D39 -2.01643 -0.00174 0.00000 -0.02164 -0.02178 -2.03821 D40 -0.00081 0.00000 0.00000 -0.00006 -0.00006 -0.00087 D41 -2.14649 -0.00007 0.00000 0.00200 0.00204 -2.14445 D42 -0.00078 0.00000 0.00000 -0.00003 -0.00003 -0.00081 D43 2.01484 0.00174 0.00000 0.02155 0.02169 2.03652 Item Value Threshold Converged? Maximum Force 0.026776 0.000450 NO RMS Force 0.005881 0.000300 NO Maximum Displacement 0.091144 0.001800 NO RMS Displacement 0.025575 0.001200 NO Predicted change in Energy=-4.777727D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.091656 -1.396798 0.340797 2 6 0 -0.085791 1.397229 0.340712 3 6 0 -1.254473 0.658664 -0.272066 4 6 0 -1.257273 -0.653384 -0.271960 5 1 0 -0.116638 -2.442668 0.062535 6 1 0 -0.106267 2.443128 0.062190 7 1 0 -2.071801 1.222535 -0.677077 8 1 0 -2.076992 -1.213830 -0.676890 9 1 0 -0.169563 -1.364155 1.426075 10 1 0 -0.164164 1.365215 1.425973 11 6 0 1.261979 -0.781602 -0.094027 12 1 0 1.484251 -1.139837 -1.091380 13 1 0 2.047253 -1.159067 0.550247 14 6 0 1.265432 0.776228 -0.093495 15 1 0 2.051846 1.149767 0.551674 16 1 0 1.490162 1.134111 -1.090423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.794033 0.000000 3 C 2.439809 1.512214 0.000000 4 C 1.512216 2.439826 1.312051 0.000000 5 H 1.082542 3.850083 3.320374 2.148132 0.000000 6 H 3.850047 1.082542 2.148119 3.320370 4.885807 7 H 3.437724 2.238448 1.072385 2.084862 4.219408 8 H 2.238465 3.437735 2.084863 1.072384 2.428947 9 H 1.088560 2.968211 2.855260 2.138137 1.739319 10 H 2.968431 1.088559 2.138066 2.855277 4.044898 11 C 1.549150 2.598613 2.904927 2.528781 2.164309 12 H 2.144911 3.309475 3.377350 2.902420 2.364685 13 H 2.162248 3.335930 3.857686 3.442620 2.562795 14 C 2.598527 1.549187 2.528959 2.905113 3.506530 15 H 3.335275 2.162229 3.442597 3.857459 4.224590 16 H 3.309991 2.144996 2.903236 3.378375 4.087109 6 7 8 9 10 6 H 0.000000 7 H 2.428928 0.000000 8 H 4.219400 2.436370 0.000000 9 H 4.044699 3.838323 2.843122 0.000000 10 H 1.739296 2.842931 3.838283 2.729376 0.000000 11 C 3.506478 3.933270 3.416911 2.167808 2.992175 12 H 4.086332 4.289284 3.586047 3.020430 3.915307 13 H 4.225122 4.913752 4.303285 2.392365 3.468323 14 C 2.164336 3.417146 3.933508 2.991579 2.167818 15 H 2.563167 4.303439 4.913579 3.466849 2.391969 16 H 2.364451 3.586957 4.290504 3.915199 3.020340 11 12 13 14 15 11 C 0.000000 12 H 1.082797 0.000000 13 H 1.083616 1.735592 0.000000 14 C 1.557835 2.171396 2.184265 0.000000 15 H 2.184263 2.874730 2.308838 1.083614 0.000000 16 H 2.171366 2.273955 2.874163 1.082797 1.735573 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 -0.100667 -1.396522 0.343416 2 6 0 -0.087746 1.397481 0.343188 3 6 0 -1.300042 0.662039 -0.182413 4 6 0 -1.306150 -0.649998 -0.182236 5 1 0 -0.148614 -2.442246 0.067623 6 1 0 -0.125919 2.443508 0.067022 7 1 0 -2.143411 1.228083 -0.526408 8 1 0 -2.154746 -1.208261 -0.526091 9 1 0 -0.098786 -1.363996 1.431488 10 1 0 -0.086494 1.365352 1.431271 11 6 0 1.219035 -0.784613 -0.189332 12 1 0 1.366745 -1.143119 -1.200324 13 1 0 2.048434 -1.164240 0.395650 14 6 0 1.226464 0.773203 -0.188895 15 1 0 2.058967 1.144574 0.396974 16 1 0 1.378471 1.130806 -1.199569 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6710571 4.5586471 2.6015720 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 237.0277104720 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.56D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1TS_IRCfinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.709052 -0.000981 -0.000981 -0.705154 Ang= -89.68 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724582. 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(RHF) = -231.719934572 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0014 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 -0.001545607 -0.003095070 0.002960093 2 6 -0.001534099 0.003102642 0.002956099 3 6 0.000701590 0.005430405 0.000694485 4 6 0.000680175 -0.005433874 0.000696434 5 1 0.000320594 -0.000772938 -0.000629382 6 1 0.000325434 0.000771083 -0.000629547 7 1 -0.000084088 0.000856516 -0.000839073 8 1 -0.000088012 -0.000856458 -0.000838590 9 1 -0.000301236 0.001561026 -0.000559269 10 1 -0.000305546 -0.001561025 -0.000558567 11 6 0.001944625 -0.001382309 -0.001677710 12 1 -0.000697958 0.001099879 -0.001029029 13 1 -0.000331202 0.000546633 0.001079588 14 6 0.001953752 0.001373147 -0.001676021 15 1 -0.000335304 -0.000545760 0.001080187 16 1 -0.000703117 -0.001093898 -0.001029698 ------------------------------------------------------------------- Cartesian Forces: Max 0.005433874 RMS 0.001700669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007097641 RMS 0.000987187 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.48D-03 DEPred=-4.78D-03 R= 9.37D-01 TightC=F SS= 1.41D+00 RLast= 2.07D-01 DXNew= 5.0454D-01 6.2160D-01 Trust test= 9.37D-01 RLast= 2.07D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00287 0.00729 0.01310 0.01362 0.01831 Eigenvalues --- 0.02802 0.03001 0.03726 0.04487 0.04772 Eigenvalues --- 0.05148 0.05814 0.05831 0.07736 0.08428 Eigenvalues --- 0.08476 0.09188 0.09213 0.09990 0.11700 Eigenvalues --- 0.12401 0.15993 0.16210 0.19314 0.20516 Eigenvalues --- 0.21873 0.26725 0.27030 0.28363 0.30356 Eigenvalues --- 0.31509 0.32232 0.32468 0.32848 0.32873 Eigenvalues --- 0.33011 0.33024 0.33064 0.33569 0.35495 Eigenvalues --- 0.35788 0.60098 RFO step: Lambda=-5.38138920D-04 EMin= 2.86853285D-03 Quartic linear search produced a step of -0.03797. Iteration 1 RMS(Cart)= 0.02069102 RMS(Int)= 0.00025502 Iteration 2 RMS(Cart)= 0.00028993 RMS(Int)= 0.00005233 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00005233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85767 -0.00001 -0.00081 0.00199 0.00117 2.85885 R2 2.04571 0.00090 0.00169 -0.00105 0.00064 2.04635 R3 2.05708 -0.00049 0.00163 -0.00497 -0.00335 2.05373 R4 2.92747 0.00186 -0.00063 0.00736 0.00674 2.93421 R5 2.85767 -0.00001 -0.00081 0.00200 0.00118 2.85885 R6 2.04571 0.00090 0.00169 -0.00105 0.00064 2.04635 R7 2.05708 -0.00049 0.00163 -0.00497 -0.00335 2.05373 R8 2.92754 0.00185 -0.00063 0.00736 0.00673 2.93427 R9 2.47942 0.00710 0.00185 0.00816 0.00999 2.48941 R10 2.02651 0.00083 0.00085 0.00042 0.00126 2.02778 R11 2.02651 0.00083 0.00085 0.00042 0.00126 2.02778 R12 2.04619 0.00044 0.00178 -0.00258 -0.00080 2.04539 R13 2.04774 0.00021 0.00158 -0.00281 -0.00123 2.04651 R14 2.94388 0.00124 -0.00121 0.00618 0.00498 2.94886 R15 2.04773 0.00021 0.00158 -0.00281 -0.00123 2.04650 R16 2.04619 0.00044 0.00178 -0.00258 -0.00080 2.04539 A1 1.93158 0.00062 0.00036 0.00533 0.00572 1.93730 A2 1.91142 0.00016 -0.00052 -0.00410 -0.00464 1.90678 A3 1.94396 -0.00174 0.00007 -0.01465 -0.01476 1.92919 A4 1.85833 0.00037 -0.00029 0.01273 0.01241 1.87074 A5 1.90888 0.00017 0.00022 0.00046 0.00075 1.90963 A6 1.90760 0.00052 0.00015 0.00146 0.00154 1.90913 A7 1.93156 0.00062 0.00036 0.00535 0.00574 1.93730 A8 1.91133 0.00016 -0.00052 -0.00410 -0.00464 1.90668 A9 1.94413 -0.00174 0.00007 -0.01464 -0.01475 1.92938 A10 1.85830 0.00037 -0.00029 0.01273 0.01241 1.87071 A11 1.90887 0.00017 0.00022 0.00045 0.00074 1.90961 A12 1.90757 0.00052 0.00015 0.00143 0.00151 1.90908 A13 2.08290 0.00028 0.00012 -0.00371 -0.00375 2.07915 A14 2.07745 -0.00063 -0.00132 0.00184 0.00059 2.07804 A15 2.12259 0.00035 0.00121 0.00204 0.00332 2.12590 A16 2.08288 0.00028 0.00012 -0.00370 -0.00375 2.07913 A17 2.07747 -0.00063 -0.00132 0.00184 0.00059 2.07806 A18 2.12259 0.00035 0.00121 0.00204 0.00332 2.12591 A19 1.88233 -0.00002 0.00046 0.00099 0.00147 1.88380 A20 1.90499 -0.00047 -0.00007 -0.00145 -0.00150 1.90349 A21 1.98118 0.00108 0.00063 -0.00380 -0.00333 1.97785 A22 1.85838 0.00088 -0.00034 0.01423 0.01387 1.87226 A23 1.90784 -0.00069 -0.00037 -0.00617 -0.00649 1.90135 A24 1.92466 -0.00076 -0.00037 -0.00251 -0.00284 1.92183 A25 1.98124 0.00108 0.00063 -0.00380 -0.00333 1.97791 A26 1.90492 -0.00047 -0.00007 -0.00146 -0.00151 1.90341 A27 1.88240 -0.00002 0.00046 0.00098 0.00146 1.88386 A28 1.92466 -0.00076 -0.00037 -0.00251 -0.00284 1.92182 A29 1.90780 -0.00069 -0.00037 -0.00615 -0.00647 1.90133 A30 1.85836 0.00088 -0.00034 0.01423 0.01388 1.87223 D1 -2.90655 0.00052 0.00067 -0.02202 -0.02129 -2.92783 D2 0.25836 0.00018 -0.00015 -0.03027 -0.03041 0.22796 D3 1.33312 -0.00040 0.00113 -0.03823 -0.03705 1.29608 D4 -1.78515 -0.00074 0.00031 -0.04648 -0.04616 -1.83131 D5 -0.77901 -0.00003 0.00125 -0.02780 -0.02652 -0.80554 D6 2.38589 -0.00037 0.00043 -0.03606 -0.03564 2.35026 D7 -1.38458 0.00050 -0.00124 0.03522 0.03398 -1.35059 D8 2.88637 -0.00028 -0.00105 0.01866 0.01759 2.90396 D9 0.73189 0.00030 -0.00096 0.02568 0.02469 0.75658 D10 0.75605 0.00024 -0.00059 0.03249 0.03192 0.78797 D11 -1.25619 -0.00054 -0.00040 0.01593 0.01552 -1.24067 D12 2.87252 0.00004 -0.00031 0.02295 0.02263 2.89514 D13 2.78423 0.00108 -0.00073 0.04885 0.04815 2.83239 D14 0.77200 0.00030 -0.00054 0.03229 0.03175 0.80375 D15 -1.38249 0.00088 -0.00045 0.03931 0.03886 -1.34362 D16 2.90647 -0.00052 -0.00068 0.02205 0.02132 2.92779 D17 -0.25858 -0.00018 0.00015 0.03029 0.03042 -0.22816 D18 -1.33331 0.00040 -0.00114 0.03827 0.03709 -1.29622 D19 1.78483 0.00074 -0.00031 0.04651 0.04619 1.83101 D20 0.77884 0.00003 -0.00125 0.02782 0.02654 0.80538 D21 -2.38621 0.00037 -0.00043 0.03606 0.03564 -2.35057 D22 -0.73077 -0.00031 0.00096 -0.02565 -0.02467 -0.75544 D23 -2.88524 0.00028 0.00105 -0.01862 -0.01755 -2.90279 D24 1.38574 -0.00050 0.00124 -0.03517 -0.03394 1.35180 D25 -2.87149 -0.00004 0.00031 -0.02294 -0.02262 -2.89411 D26 1.25723 0.00054 0.00040 -0.01591 -0.01550 1.24173 D27 -0.75498 -0.00024 0.00059 -0.03246 -0.03189 -0.78687 D28 1.38358 -0.00088 0.00045 -0.03928 -0.03884 1.34474 D29 -0.77089 -0.00030 0.00054 -0.03226 -0.03172 -0.80261 D30 -2.78310 -0.00108 0.00073 -0.04881 -0.04811 -2.83122 D31 -0.00013 0.00000 0.00000 -0.00002 -0.00002 -0.00015 D32 3.11752 0.00034 0.00084 0.00845 0.00932 3.12684 D33 -3.11764 -0.00034 -0.00084 -0.00847 -0.00933 -3.12697 D34 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 D35 -0.00077 0.00000 0.00000 -0.00003 -0.00002 -0.00079 D36 2.14287 -0.00042 0.00008 -0.00657 -0.00650 2.13637 D37 -2.10298 -0.00020 -0.00075 0.00561 0.00486 -2.09812 D38 2.10134 0.00020 0.00075 -0.00566 -0.00491 2.09643 D39 -2.03821 -0.00021 0.00083 -0.01221 -0.01139 -2.04959 D40 -0.00087 0.00000 0.00000 -0.00003 -0.00002 -0.00089 D41 -2.14445 0.00041 -0.00008 0.00650 0.00643 -2.13802 D42 -0.00081 0.00000 0.00000 -0.00004 -0.00004 -0.00086 D43 2.03652 0.00021 -0.00082 0.01214 0.01132 2.04784 Item Value Threshold Converged? Maximum Force 0.007098 0.000450 NO RMS Force 0.000987 0.000300 NO Maximum Displacement 0.072540 0.001800 NO RMS Displacement 0.020778 0.001200 NO Predicted change in Energy=-2.763399D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.092710 -1.394790 0.356133 2 6 0 -0.086854 1.395229 0.356029 3 6 0 -1.247698 0.661289 -0.278362 4 6 0 -1.250514 -0.656047 -0.278237 5 1 0 -0.116481 -2.446676 0.100001 6 1 0 -0.106088 2.447145 0.099641 7 1 0 -2.052825 1.228507 -0.704366 8 1 0 -2.058050 -1.219901 -0.704146 9 1 0 -0.173113 -1.325769 1.437744 10 1 0 -0.167871 1.326839 1.437633 11 6 0 1.259420 -0.782914 -0.100242 12 1 0 1.462495 -1.134321 -1.103641 13 1 0 2.050341 -1.157291 0.537799 14 6 0 1.262894 0.777553 -0.099700 15 1 0 2.054927 1.147960 0.539277 16 1 0 1.468433 1.128727 -1.102680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.790025 0.000000 3 C 2.442139 1.512838 0.000000 4 C 1.512837 2.442157 1.317339 0.000000 5 H 1.082882 3.850541 3.329003 2.153009 0.000000 6 H 3.850511 1.082881 2.153008 3.329009 4.893832 7 H 3.442150 2.239928 1.073054 2.092088 4.231242 8 H 2.239941 3.442164 2.092090 1.073053 2.433376 9 H 1.086789 2.929398 2.836926 2.133989 1.746195 10 H 2.929601 1.086788 2.133922 2.836929 4.003914 11 C 1.552716 2.600950 2.898809 2.519433 2.168249 12 H 2.148825 3.306017 3.354169 2.875840 2.379957 13 H 2.163811 3.334067 3.853624 3.436976 2.559160 14 C 2.600870 1.552750 2.519625 2.899018 3.512579 15 H 3.333386 2.163781 3.436963 3.853402 4.222485 16 H 3.306576 2.148900 2.876694 3.355264 4.091687 6 7 8 9 10 6 H 0.000000 7 H 2.433370 0.000000 8 H 4.231248 2.448414 0.000000 9 H 4.003734 3.827046 2.855151 0.000000 10 H 1.746175 2.854975 3.826994 2.652613 0.000000 11 C 3.512527 3.921957 3.400185 2.170769 2.975446 12 H 4.090873 4.254392 3.544172 3.028284 3.895316 13 H 4.223047 4.906219 4.292461 2.404586 3.449793 14 C 2.168268 3.400438 3.922225 2.974864 2.170760 15 H 2.559521 4.292641 4.906062 3.448295 2.404137 16 H 2.379688 3.545119 4.255698 3.895250 3.028189 11 12 13 14 15 11 C 0.000000 12 H 1.082376 0.000000 13 H 1.082964 1.743679 0.000000 14 C 1.560471 2.168641 2.184056 0.000000 15 H 2.184053 2.873841 2.305255 1.082963 0.000000 16 H 2.168627 2.263057 2.873268 1.082375 1.743665 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.395521 0.085933 0.358320 2 6 0 1.394452 0.103032 0.358087 3 6 0 0.650695 1.301747 -0.188344 4 6 0 -0.666620 1.293718 -0.188155 5 1 0 -2.447695 0.120029 0.104549 6 1 0 2.446046 0.149915 0.103952 7 1 0 1.211074 2.140945 -0.553264 8 1 0 -1.237295 2.126015 -0.552923 9 1 0 -1.326618 0.086283 1.442923 10 1 0 1.325943 0.102867 1.442714 11 6 0 -0.772801 -1.223461 -0.197228 12 1 0 -1.123033 -1.354275 -1.212985 13 1 0 -1.140355 -2.062669 0.380218 14 6 0 0.787643 -1.214140 -0.196775 15 1 0 1.164855 -2.048405 0.381603 16 1 0 1.139988 -1.341668 -1.212219 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6548151 4.5696188 2.6149148 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 237.0345874626 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.60D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1TS_IRCfinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.710898 -0.000354 -0.000353 0.703295 Ang= -89.38 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724522. 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(RHF) = -231.720277184 A.U. after 9 cycles NFock= 9 Conv=0.82D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000607571 -0.000003142 -0.000086759 2 6 -0.000607969 0.000004628 -0.000087011 3 6 -0.000237667 -0.000057145 0.000190047 4 6 -0.000236910 0.000059814 0.000190024 5 1 -0.000029953 -0.000289423 0.000038824 6 1 -0.000028676 0.000289422 0.000038721 7 1 -0.000002310 0.000070093 -0.000546128 8 1 -0.000002787 -0.000070237 -0.000545690 9 1 0.000455382 0.000396119 0.000465790 10 1 0.000453436 -0.000398204 0.000466467 11 6 0.000091721 -0.000084567 0.000033654 12 1 -0.000135211 -0.000203414 -0.000402800 13 1 0.000465309 -0.000068393 0.000306869 14 6 0.000091686 0.000084058 0.000033347 15 1 0.000464868 0.000066815 0.000307652 16 1 -0.000133347 0.000203578 -0.000403010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000607969 RMS 0.000288464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000544361 RMS 0.000213248 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.43D-04 DEPred=-2.76D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.82D-01 DXNew= 8.4853D-01 5.4748D-01 Trust test= 1.24D+00 RLast= 1.82D-01 DXMaxT set to 5.47D-01 ITU= 1 1 0 Eigenvalues --- 0.00289 0.00486 0.01324 0.01332 0.01835 Eigenvalues --- 0.02835 0.03002 0.03795 0.04478 0.04799 Eigenvalues --- 0.05190 0.05880 0.06171 0.07659 0.08364 Eigenvalues --- 0.08439 0.09004 0.09071 0.10343 0.11584 Eigenvalues --- 0.12354 0.15997 0.16239 0.19204 0.20408 Eigenvalues --- 0.22948 0.26622 0.27013 0.28393 0.30302 Eigenvalues --- 0.31483 0.32468 0.32657 0.32848 0.32912 Eigenvalues --- 0.33011 0.33064 0.33219 0.34046 0.35495 Eigenvalues --- 0.35775 0.62413 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.76148560D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.33867 -0.33867 Iteration 1 RMS(Cart)= 0.02008202 RMS(Int)= 0.00021368 Iteration 2 RMS(Cart)= 0.00025824 RMS(Int)= 0.00005966 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005966 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85885 0.00033 0.00040 0.00143 0.00182 2.86067 R2 2.04635 0.00027 0.00022 0.00017 0.00038 2.04673 R3 2.05373 0.00046 -0.00113 0.00151 0.00038 2.05411 R4 2.93421 0.00035 0.00228 0.00127 0.00355 2.93776 R5 2.85885 0.00033 0.00040 0.00142 0.00182 2.86067 R6 2.04635 0.00027 0.00022 0.00017 0.00038 2.04673 R7 2.05373 0.00046 -0.00113 0.00151 0.00038 2.05411 R8 2.93427 0.00035 0.00228 0.00127 0.00355 2.93782 R9 2.48941 0.00000 0.00338 -0.00250 0.00088 2.49029 R10 2.02778 0.00026 0.00043 0.00037 0.00080 2.02858 R11 2.02778 0.00026 0.00043 0.00037 0.00080 2.02858 R12 2.04539 0.00041 -0.00027 0.00090 0.00063 2.04602 R13 2.04651 0.00054 -0.00042 0.00158 0.00117 2.04767 R14 2.94886 0.00026 0.00169 0.00168 0.00337 2.95224 R15 2.04650 0.00054 -0.00042 0.00158 0.00117 2.04767 R16 2.04539 0.00041 -0.00027 0.00090 0.00063 2.04602 A1 1.93730 -0.00005 0.00194 0.00092 0.00291 1.94021 A2 1.90678 0.00026 -0.00157 0.00439 0.00279 1.90956 A3 1.92919 0.00005 -0.00500 -0.00249 -0.00767 1.92152 A4 1.87074 0.00012 0.00420 0.00114 0.00531 1.87606 A5 1.90963 -0.00008 0.00025 0.00100 0.00133 1.91095 A6 1.90913 -0.00030 0.00052 -0.00494 -0.00443 1.90470 A7 1.93730 -0.00005 0.00194 0.00091 0.00291 1.94021 A8 1.90668 0.00026 -0.00157 0.00439 0.00279 1.90947 A9 1.92938 0.00005 -0.00499 -0.00249 -0.00767 1.92171 A10 1.87071 0.00012 0.00420 0.00114 0.00532 1.87603 A11 1.90961 -0.00008 0.00025 0.00100 0.00133 1.91094 A12 1.90908 -0.00030 0.00051 -0.00494 -0.00443 1.90465 A13 2.07915 -0.00009 -0.00127 -0.00506 -0.00655 2.07261 A14 2.07804 0.00013 0.00020 0.00413 0.00439 2.08243 A15 2.12590 -0.00004 0.00112 0.00106 0.00224 2.12815 A16 2.07913 -0.00009 -0.00127 -0.00505 -0.00654 2.07259 A17 2.07806 0.00013 0.00020 0.00413 0.00439 2.08245 A18 2.12591 -0.00004 0.00112 0.00105 0.00224 2.12815 A19 1.88380 -0.00015 0.00050 -0.00185 -0.00131 1.88249 A20 1.90349 0.00019 -0.00051 0.00316 0.00270 1.90618 A21 1.97785 -0.00012 -0.00113 -0.00539 -0.00671 1.97113 A22 1.87226 0.00003 0.00470 0.00044 0.00511 1.87737 A23 1.90135 0.00020 -0.00220 0.00346 0.00128 1.90263 A24 1.92183 -0.00014 -0.00096 0.00042 -0.00047 1.92135 A25 1.97791 -0.00012 -0.00113 -0.00539 -0.00671 1.97120 A26 1.90341 0.00019 -0.00051 0.00314 0.00268 1.90608 A27 1.88386 -0.00015 0.00049 -0.00183 -0.00129 1.88257 A28 1.92182 -0.00014 -0.00096 0.00042 -0.00047 1.92135 A29 1.90133 0.00020 -0.00219 0.00345 0.00128 1.90261 A30 1.87223 0.00003 0.00470 0.00044 0.00511 1.87735 D1 -2.92783 -0.00012 -0.00721 -0.01673 -0.02389 -2.95173 D2 0.22796 -0.00015 -0.01030 -0.02698 -0.03726 0.19070 D3 1.29608 -0.00040 -0.01255 -0.02140 -0.03394 1.26214 D4 -1.83131 -0.00042 -0.01563 -0.03165 -0.04731 -1.87862 D5 -0.80554 -0.00023 -0.00898 -0.01653 -0.02547 -0.83101 D6 2.35026 -0.00025 -0.01207 -0.02679 -0.03884 2.31142 D7 -1.35059 0.00013 0.01151 0.01575 0.02725 -1.32334 D8 2.90396 0.00008 0.00596 0.01455 0.02047 2.92443 D9 0.75658 0.00020 0.00836 0.01541 0.02374 0.78032 D10 0.78797 0.00004 0.01081 0.01593 0.02675 0.81472 D11 -1.24067 0.00000 0.00526 0.01474 0.01997 -1.22070 D12 2.89514 0.00012 0.00766 0.01560 0.02324 2.91838 D13 2.83239 -0.00004 0.01631 0.01504 0.03137 2.86375 D14 0.80375 -0.00008 0.01075 0.01384 0.02459 0.82834 D15 -1.34362 0.00004 0.01316 0.01470 0.02785 -1.31577 D16 2.92779 0.00012 0.00722 0.01673 0.02391 2.95169 D17 -0.22816 0.00015 0.01030 0.02700 0.03728 -0.19088 D18 -1.29622 0.00040 0.01256 0.02140 0.03396 -1.26226 D19 1.83101 0.00042 0.01564 0.03167 0.04733 1.87835 D20 0.80538 0.00023 0.00899 0.01654 0.02549 0.83087 D21 -2.35057 0.00025 0.01207 0.02681 0.03886 -2.31170 D22 -0.75544 -0.00020 -0.00835 -0.01547 -0.02379 -0.77923 D23 -2.90279 -0.00008 -0.00594 -0.01461 -0.02051 -2.92330 D24 1.35180 -0.00013 -0.01149 -0.01581 -0.02729 1.32450 D25 -2.89411 -0.00012 -0.00766 -0.01565 -0.02329 -2.91740 D26 1.24173 0.00000 -0.00525 -0.01479 -0.02001 1.22171 D27 -0.78687 -0.00004 -0.01080 -0.01599 -0.02679 -0.81367 D28 1.34474 -0.00004 -0.01315 -0.01476 -0.02791 1.31683 D29 -0.80261 0.00008 -0.01074 -0.01390 -0.02463 -0.82725 D30 -2.83122 0.00004 -0.01629 -0.01510 -0.03141 -2.86263 D31 -0.00015 0.00000 -0.00001 0.00001 0.00000 -0.00015 D32 3.12684 0.00003 0.00316 0.01058 0.01375 3.14059 D33 -3.12697 -0.00003 -0.00316 -0.01058 -0.01375 -3.14073 D34 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D35 -0.00079 0.00000 -0.00001 0.00004 0.00003 -0.00076 D36 2.13637 0.00005 -0.00220 0.00062 -0.00158 2.13479 D37 -2.09812 0.00013 0.00165 0.00344 0.00511 -2.09301 D38 2.09643 -0.00013 -0.00166 -0.00337 -0.00506 2.09137 D39 -2.04959 -0.00007 -0.00386 -0.00279 -0.00667 -2.05626 D40 -0.00089 0.00000 -0.00001 0.00002 0.00001 -0.00088 D41 -2.13802 -0.00005 0.00218 -0.00055 0.00162 -2.13640 D42 -0.00086 0.00000 -0.00001 0.00003 0.00001 -0.00084 D43 2.04784 0.00007 0.00383 0.00284 0.00670 2.05454 Item Value Threshold Converged? Maximum Force 0.000544 0.000450 NO RMS Force 0.000213 0.000300 YES Maximum Displacement 0.072830 0.001800 NO RMS Displacement 0.020149 0.001200 NO Predicted change in Energy=-7.856930D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094685 -1.386824 0.369154 2 6 0 -0.088862 1.387270 0.369056 3 6 0 -1.245190 0.661521 -0.284998 4 6 0 -1.248007 -0.656280 -0.284874 5 1 0 -0.119820 -2.444490 0.137243 6 1 0 -0.109439 2.444982 0.136908 7 1 0 -2.037109 1.230978 -0.733261 8 1 0 -2.042348 -1.222430 -0.733039 9 1 0 -0.169824 -1.287269 1.448964 10 1 0 -0.164736 1.288299 1.448867 11 6 0 1.257380 -0.783803 -0.105239 12 1 0 1.443323 -1.136601 -1.111827 13 1 0 2.055451 -1.157915 0.525055 14 6 0 1.260859 0.778449 -0.104717 15 1 0 2.060053 1.148582 0.526501 16 1 0 1.449259 1.131068 -1.110910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.774099 0.000000 3 C 2.438708 1.513800 0.000000 4 C 1.513802 2.438716 1.317805 0.000000 5 H 1.083085 3.838891 3.330473 2.156080 0.000000 6 H 3.838866 1.083084 2.156077 3.330475 4.889484 7 H 3.441107 2.243924 1.073479 2.094153 4.235899 8 H 2.243936 3.441112 2.094152 1.073478 2.438634 9 H 1.086989 2.885466 2.821492 2.137011 1.749935 10 H 2.885649 1.086989 2.136942 2.821475 3.956778 11 C 1.554594 2.598245 2.895537 2.515053 2.171028 12 H 2.149740 3.303109 3.338412 2.856188 2.390432 13 H 2.167899 3.331723 3.854966 3.438088 2.556849 14 C 2.598164 1.554628 2.515244 2.895740 3.514564 15 H 3.331057 2.167856 3.438080 3.854753 4.220609 16 H 3.303654 2.149826 2.857037 3.339490 4.099331 6 7 8 9 10 6 H 0.000000 7 H 2.438629 0.000000 8 H 4.235901 2.453413 0.000000 9 H 3.956619 3.819742 2.876054 0.000000 10 H 1.749917 2.875891 3.819673 2.575573 0.000000 11 C 3.514525 3.912469 3.387437 2.169317 2.954872 12 H 4.098555 4.226363 3.507242 3.030279 3.875971 13 H 4.221170 4.902980 4.287064 2.412921 3.430251 14 C 2.171044 3.387689 3.912733 2.954313 2.169306 15 H 2.557173 4.287252 4.902840 3.428799 2.412461 16 H 2.390180 3.508185 4.227654 3.875917 3.030208 11 12 13 14 15 11 C 0.000000 12 H 1.082710 0.000000 13 H 1.083581 1.747723 0.000000 14 C 1.562256 2.171401 2.185749 0.000000 15 H 2.185748 2.878635 2.306503 1.083580 0.000000 16 H 2.171387 2.267677 2.878071 1.082709 1.747710 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.388450 0.069976 0.371340 2 6 0 1.385221 0.118732 0.371113 3 6 0 0.636020 1.307231 -0.192587 4 6 0 -0.681582 1.284115 -0.192399 5 1 0 -2.446728 0.091984 0.141913 6 1 0 2.442002 0.177813 0.141343 7 1 0 1.189209 2.142181 -0.578849 8 1 0 -1.263827 2.099140 -0.578506 9 1 0 -1.288886 0.064192 1.453744 10 1 0 1.286284 0.109776 1.453553 11 6 0 -0.759684 -1.229693 -0.205093 12 1 0 -1.110167 -1.344951 -1.223001 13 1 0 -1.117192 -2.080866 0.362217 14 6 0 0.802335 -1.202479 -0.204659 15 1 0 1.188952 -2.040208 0.363570 16 1 0 1.157182 -1.306345 -1.222282 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6627555 4.5674611 2.6304556 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 237.1537109489 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.58D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1TS_IRCfinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.000973 -0.000012 -0.005723 Ang= -0.67 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724550. 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(RHF) = -231.720366008 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009085 0.000434767 -0.000590722 2 6 0.000008196 -0.000435874 -0.000590418 3 6 -0.000093904 -0.000049062 0.000118789 4 6 -0.000094268 0.000049927 0.000119028 5 1 -0.000114689 -0.000015606 0.000303083 6 1 -0.000114337 0.000016463 0.000303238 7 1 0.000208728 -0.000036495 -0.000023840 8 1 0.000208978 0.000035123 -0.000023765 9 1 0.000105640 -0.000147328 0.000177315 10 1 0.000106522 0.000146912 0.000177202 11 6 -0.000453881 0.000524924 0.000120091 12 1 0.000270983 -0.000215040 0.000044049 13 1 0.000069061 -0.000158958 -0.000148763 14 6 -0.000457510 -0.000522345 0.000119453 15 1 0.000070627 0.000158667 -0.000149070 16 1 0.000270769 0.000213926 0.000044332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000590722 RMS 0.000245685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000260696 RMS 0.000101184 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.88D-05 DEPred=-7.86D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.66D-01 DXNew= 9.2076D-01 4.9887D-01 Trust test= 1.13D+00 RLast= 1.66D-01 DXMaxT set to 5.47D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00292 0.00416 0.01312 0.01333 0.01837 Eigenvalues --- 0.02850 0.03002 0.03846 0.04742 0.04816 Eigenvalues --- 0.05220 0.05919 0.06641 0.07586 0.08290 Eigenvalues --- 0.08446 0.08988 0.08991 0.10215 0.11520 Eigenvalues --- 0.12346 0.16000 0.16295 0.19073 0.20304 Eigenvalues --- 0.23009 0.26911 0.26983 0.28435 0.30237 Eigenvalues --- 0.31909 0.32468 0.32651 0.32848 0.32921 Eigenvalues --- 0.33011 0.33064 0.33214 0.33859 0.35495 Eigenvalues --- 0.35893 0.62947 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.74115576D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.17797 -0.24963 0.07166 Iteration 1 RMS(Cart)= 0.00417451 RMS(Int)= 0.00001045 Iteration 2 RMS(Cart)= 0.00001203 RMS(Int)= 0.00000328 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86067 -0.00021 0.00024 -0.00090 -0.00065 2.86002 R2 2.04673 -0.00005 0.00002 -0.00018 -0.00015 2.04658 R3 2.05411 0.00016 0.00031 0.00002 0.00033 2.05444 R4 2.93776 -0.00014 0.00015 -0.00021 -0.00006 2.93770 R5 2.86067 -0.00021 0.00024 -0.00090 -0.00065 2.86001 R6 2.04673 -0.00005 0.00002 -0.00017 -0.00015 2.04658 R7 2.05411 0.00016 0.00031 0.00002 0.00033 2.05444 R8 2.93782 -0.00014 0.00015 -0.00022 -0.00007 2.93775 R9 2.49029 -0.00026 -0.00056 0.00059 0.00004 2.49033 R10 2.02858 -0.00016 0.00005 -0.00051 -0.00046 2.02812 R11 2.02858 -0.00016 0.00005 -0.00051 -0.00046 2.02812 R12 2.04602 0.00008 0.00017 0.00003 0.00020 2.04622 R13 2.04767 0.00002 0.00030 -0.00031 -0.00001 2.04766 R14 2.95224 -0.00025 0.00024 -0.00080 -0.00056 2.95167 R15 2.04767 0.00002 0.00030 -0.00031 -0.00001 2.04766 R16 2.04602 0.00008 0.00017 0.00003 0.00019 2.04622 A1 1.94021 -0.00005 0.00011 0.00087 0.00098 1.94119 A2 1.90956 0.00006 0.00083 -0.00012 0.00072 1.91028 A3 1.92152 0.00011 -0.00031 -0.00055 -0.00084 1.92068 A4 1.87606 -0.00013 0.00006 -0.00190 -0.00184 1.87422 A5 1.91095 0.00007 0.00018 0.00169 0.00187 1.91282 A6 1.90470 -0.00006 -0.00090 -0.00004 -0.00093 1.90377 A7 1.94021 -0.00005 0.00011 0.00088 0.00098 1.94120 A8 1.90947 0.00006 0.00083 -0.00011 0.00072 1.91020 A9 1.92171 0.00011 -0.00031 -0.00056 -0.00086 1.92086 A10 1.87603 -0.00013 0.00006 -0.00189 -0.00184 1.87419 A11 1.91094 0.00007 0.00018 0.00168 0.00186 1.91280 A12 1.90465 -0.00006 -0.00090 -0.00004 -0.00093 1.90371 A13 2.07261 -0.00006 -0.00090 -0.00067 -0.00156 2.07104 A14 2.08243 -0.00003 0.00074 -0.00042 0.00031 2.08275 A15 2.12815 0.00009 0.00016 0.00109 0.00125 2.12939 A16 2.07259 -0.00006 -0.00089 -0.00067 -0.00156 2.07103 A17 2.08245 -0.00003 0.00074 -0.00042 0.00031 2.08276 A18 2.12815 0.00009 0.00016 0.00110 0.00125 2.12939 A19 1.88249 0.00006 -0.00034 0.00196 0.00162 1.88411 A20 1.90618 -0.00001 0.00059 -0.00107 -0.00048 1.90570 A21 1.97113 -0.00007 -0.00096 -0.00049 -0.00144 1.96969 A22 1.87737 -0.00016 -0.00008 -0.00201 -0.00210 1.87527 A23 1.90263 0.00010 0.00069 0.00125 0.00194 1.90457 A24 1.92135 0.00008 0.00012 0.00032 0.00043 1.92179 A25 1.97120 -0.00007 -0.00096 -0.00050 -0.00145 1.96975 A26 1.90608 -0.00001 0.00058 -0.00106 -0.00048 1.90561 A27 1.88257 0.00006 -0.00033 0.00195 0.00162 1.88418 A28 1.92135 0.00008 0.00012 0.00031 0.00043 1.92179 A29 1.90261 0.00010 0.00069 0.00126 0.00195 1.90456 A30 1.87735 -0.00016 -0.00008 -0.00201 -0.00209 1.87525 D1 -2.95173 -0.00017 -0.00273 -0.00435 -0.00708 -2.95881 D2 0.19070 -0.00017 -0.00445 -0.00670 -0.01116 0.17954 D3 1.26214 -0.00002 -0.00339 -0.00247 -0.00586 1.25627 D4 -1.87862 -0.00002 -0.00511 -0.00483 -0.00994 -1.88856 D5 -0.83101 -0.00005 -0.00263 -0.00201 -0.00464 -0.83565 D6 2.31142 -0.00004 -0.00436 -0.00436 -0.00872 2.30270 D7 -1.32334 -0.00008 0.00241 -0.00066 0.00176 -1.32159 D8 2.92443 0.00008 0.00238 0.00122 0.00361 2.92803 D9 0.78032 0.00004 0.00246 0.00194 0.00439 0.78471 D10 0.81472 -0.00003 0.00247 0.00119 0.00366 0.81838 D11 -1.22070 0.00013 0.00244 0.00307 0.00551 -1.21518 D12 2.91838 0.00009 0.00251 0.00378 0.00630 2.92468 D13 2.86375 -0.00018 0.00213 -0.00015 0.00198 2.86573 D14 0.82834 -0.00002 0.00210 0.00173 0.00383 0.83216 D15 -1.31577 -0.00005 0.00217 0.00244 0.00461 -1.31116 D16 2.95169 0.00017 0.00273 0.00435 0.00708 2.95878 D17 -0.19088 0.00017 0.00446 0.00672 0.01117 -0.17971 D18 -1.26226 0.00002 0.00339 0.00248 0.00587 -1.25639 D19 1.87835 0.00002 0.00511 0.00485 0.00997 1.88831 D20 0.83087 0.00005 0.00263 0.00202 0.00465 0.83552 D21 -2.31170 0.00004 0.00436 0.00438 0.00874 -2.30296 D22 -0.77923 -0.00004 -0.00247 -0.00201 -0.00448 -0.78371 D23 -2.92330 -0.00008 -0.00239 -0.00130 -0.00370 -2.92700 D24 1.32450 0.00008 -0.00243 0.00058 -0.00185 1.32266 D25 -2.91740 -0.00009 -0.00252 -0.00386 -0.00638 -2.92378 D26 1.22171 -0.00013 -0.00245 -0.00315 -0.00560 1.21612 D27 -0.81367 0.00003 -0.00248 -0.00127 -0.00375 -0.81742 D28 1.31683 0.00005 -0.00218 -0.00251 -0.00470 1.31213 D29 -0.82725 0.00002 -0.00211 -0.00180 -0.00391 -0.83116 D30 -2.86263 0.00018 -0.00214 0.00008 -0.00206 -2.86469 D31 -0.00015 0.00000 0.00000 0.00001 0.00001 -0.00013 D32 3.14059 -0.00001 0.00178 0.00243 0.00421 -3.13839 D33 -3.14073 0.00001 -0.00178 -0.00242 -0.00419 3.13827 D34 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D35 -0.00076 0.00000 0.00001 0.00005 0.00006 -0.00070 D36 2.13479 -0.00001 0.00019 -0.00144 -0.00125 2.13354 D37 -2.09301 -0.00010 0.00056 -0.00295 -0.00238 -2.09539 D38 2.09137 0.00010 -0.00055 0.00307 0.00251 2.09389 D39 -2.05626 0.00009 -0.00037 0.00158 0.00120 -2.05506 D40 -0.00088 0.00000 0.00000 0.00007 0.00007 -0.00081 D41 -2.13640 0.00001 -0.00017 0.00155 0.00138 -2.13502 D42 -0.00084 0.00000 0.00001 0.00006 0.00007 -0.00078 D43 2.05454 -0.00009 0.00038 -0.00145 -0.00107 2.05347 Item Value Threshold Converged? Maximum Force 0.000261 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.017016 0.001800 NO RMS Displacement 0.004177 0.001200 NO Predicted change in Energy=-6.316878D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.095222 -1.384592 0.370961 2 6 0 -0.089400 1.385035 0.370880 3 6 0 -1.245169 0.661537 -0.285846 4 6 0 -1.247985 -0.656284 -0.285738 5 1 0 -0.121612 -2.443688 0.146200 6 1 0 -0.111227 2.444190 0.145913 7 1 0 -2.033518 1.231998 -0.738524 8 1 0 -2.038760 -1.223446 -0.738329 9 1 0 -0.168674 -1.279710 1.450556 10 1 0 -0.163582 1.280699 1.450479 11 6 0 1.256429 -0.783651 -0.107132 12 1 0 1.442194 -1.138491 -1.113146 13 1 0 2.055128 -1.158184 0.522103 14 6 0 1.259896 0.778304 -0.106646 15 1 0 2.059758 1.148895 0.523444 16 1 0 1.448051 1.132926 -1.112291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.769633 0.000000 3 C 2.437297 1.513454 0.000000 4 C 1.513456 2.437304 1.317824 0.000000 5 H 1.083004 3.835445 3.330385 2.156409 0.000000 6 H 3.835424 1.083004 2.156408 3.330388 4.887889 7 H 3.440130 2.243612 1.073237 2.094680 4.236601 8 H 2.243621 3.440134 2.094681 1.073237 2.438614 9 H 1.087162 2.876256 2.818222 2.137356 1.748829 10 H 2.876423 1.087162 2.137292 2.818206 3.946386 11 C 1.554562 2.596719 2.894564 2.514003 2.172302 12 H 2.150996 3.303982 3.338629 2.855555 2.394782 13 H 2.167511 3.330140 3.854364 3.437305 2.555782 14 C 2.596645 1.554591 2.514179 2.894751 3.514786 15 H 3.329526 2.167468 3.437298 3.854168 4.219874 16 H 3.304485 2.151072 2.856336 3.339622 4.103633 6 7 8 9 10 6 H 0.000000 7 H 2.438615 0.000000 8 H 4.236605 2.455449 0.000000 9 H 3.946242 3.818166 2.879515 0.000000 10 H 1.748812 2.879369 3.818104 2.560414 0.000000 11 C 3.514751 3.909635 3.383800 2.168729 2.950275 12 H 4.102920 4.223759 3.502106 3.031074 3.873392 13 H 4.220393 4.900936 4.284025 2.412900 3.425303 14 C 2.172313 3.384034 3.909879 2.949764 2.168715 15 H 2.556071 4.284202 4.900809 3.423969 2.412468 16 H 2.394544 3.502976 4.224948 3.873344 3.031004 11 12 13 14 15 11 C 0.000000 12 H 1.082813 0.000000 13 H 1.083573 1.746458 0.000000 14 C 1.561958 2.172643 2.185796 0.000000 15 H 2.185794 2.879574 2.307084 1.083573 0.000000 16 H 2.172632 2.271425 2.879058 1.082812 1.746446 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.387793 0.023731 0.373351 2 6 0 1.378236 0.164993 0.373141 3 6 0 0.591972 1.327455 -0.193439 4 6 0 -0.724138 1.260282 -0.193266 5 1 0 -2.447678 0.010926 0.151144 6 1 0 2.433854 0.260127 0.150620 7 1 0 1.118102 2.177220 -0.584493 8 1 0 -1.334155 2.052054 -0.584178 9 1 0 -1.282690 0.020056 1.455415 10 1 0 1.274376 0.150935 1.455240 11 6 0 -0.718018 -1.253679 -0.206551 12 1 0 -1.066489 -1.380716 -1.223858 13 1 0 -1.047252 -2.116819 0.359776 14 6 0 0.841919 -1.174237 -0.206153 15 1 0 1.256823 -1.999039 0.361023 16 1 0 1.202038 -1.266013 -1.223195 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6669843 4.5679395 2.6343679 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 237.2186888294 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.55D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1TS_IRCfinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999860 -0.000027 -0.000001 -0.016725 Ang= -1.92 deg. Keep R1 ints in memory in canonical form, NReq=4724606. 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(RHF) = -231.720373545 A.U. after 8 cycles NFock= 8 Conv=0.85D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029359 0.000215911 -0.000249003 2 6 0.000029247 -0.000216128 -0.000247800 3 6 -0.000025679 -0.000114987 0.000002179 4 6 -0.000025675 0.000115233 0.000002825 5 1 -0.000020107 -0.000022224 0.000043437 6 1 -0.000020240 0.000022385 0.000043549 7 1 -0.000000252 -0.000016079 -0.000002390 8 1 -0.000000162 0.000016019 -0.000002283 9 1 0.000067878 -0.000032767 0.000076059 10 1 0.000067794 0.000032510 0.000076194 11 6 -0.000153383 0.000206604 0.000129871 12 1 0.000010619 -0.000048373 0.000000915 13 1 0.000092453 -0.000045923 -0.000001518 14 6 -0.000155177 -0.000205651 0.000129501 15 1 0.000093273 0.000045374 -0.000002173 16 1 0.000010053 0.000048095 0.000000637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249003 RMS 0.000098725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000210335 RMS 0.000049129 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.54D-06 DEPred=-6.32D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 3.53D-02 DXNew= 9.2076D-01 1.0588D-01 Trust test= 1.19D+00 RLast= 3.53D-02 DXMaxT set to 5.47D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00293 0.00431 0.01334 0.01335 0.01838 Eigenvalues --- 0.02848 0.03099 0.03850 0.04499 0.04812 Eigenvalues --- 0.05248 0.05922 0.05971 0.07578 0.08280 Eigenvalues --- 0.08370 0.08984 0.09012 0.10004 0.11516 Eigenvalues --- 0.12338 0.16000 0.16285 0.19045 0.20284 Eigenvalues --- 0.22745 0.26576 0.26974 0.28403 0.30223 Eigenvalues --- 0.31413 0.32468 0.32635 0.32848 0.32958 Eigenvalues --- 0.33011 0.33064 0.33190 0.34125 0.35495 Eigenvalues --- 0.36151 0.62238 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-4.41187587D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.05089 -0.01397 -0.08553 0.04862 Iteration 1 RMS(Cart)= 0.00029322 RMS(Int)= 0.00000603 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000603 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86002 -0.00002 -0.00002 -0.00014 -0.00016 2.85986 R2 2.04658 0.00001 -0.00002 0.00010 0.00008 2.04666 R3 2.05444 0.00007 0.00019 0.00003 0.00023 2.05467 R4 2.93770 -0.00012 -0.00020 -0.00024 -0.00044 2.93725 R5 2.86001 -0.00002 -0.00002 -0.00014 -0.00016 2.85985 R6 2.04658 0.00001 -0.00002 0.00010 0.00008 2.04666 R7 2.05444 0.00007 0.00019 0.00003 0.00023 2.05467 R8 2.93775 -0.00012 -0.00020 -0.00025 -0.00045 2.93730 R9 2.49033 -0.00021 -0.00045 0.00023 -0.00022 2.49010 R10 2.02812 -0.00001 -0.00006 0.00003 -0.00003 2.02809 R11 2.02812 -0.00001 -0.00006 0.00002 -0.00003 2.02809 R12 2.04622 0.00002 0.00007 0.00001 0.00009 2.04631 R13 2.04766 0.00008 0.00010 0.00016 0.00026 2.04791 R14 2.95167 -0.00019 -0.00015 -0.00064 -0.00079 2.95088 R15 2.04766 0.00008 0.00010 0.00016 0.00026 2.04791 R16 2.04622 0.00002 0.00007 0.00001 0.00009 2.04631 A1 1.94119 -0.00004 -0.00012 0.00012 0.00000 1.94119 A2 1.91028 0.00002 0.00037 -0.00001 0.00036 1.91064 A3 1.92068 0.00011 0.00039 0.00016 0.00057 1.92125 A4 1.87422 -0.00001 -0.00050 -0.00015 -0.00064 1.87357 A5 1.91282 0.00000 0.00011 0.00014 0.00024 1.91306 A6 1.90377 -0.00008 -0.00029 -0.00028 -0.00057 1.90320 A7 1.94120 -0.00004 -0.00012 0.00012 -0.00001 1.94119 A8 1.91020 0.00002 0.00037 0.00000 0.00036 1.91056 A9 1.92086 0.00011 0.00039 0.00014 0.00055 1.92141 A10 1.87419 -0.00001 -0.00050 -0.00014 -0.00064 1.87355 A11 1.91280 0.00000 0.00011 0.00015 0.00025 1.91305 A12 1.90371 -0.00008 -0.00028 -0.00028 -0.00056 1.90316 A13 2.07104 -0.00005 -0.00014 -0.00015 -0.00027 2.07077 A14 2.08275 0.00004 0.00015 -0.00002 0.00012 2.08286 A15 2.12939 0.00001 -0.00001 0.00017 0.00015 2.12954 A16 2.07103 -0.00005 -0.00014 -0.00015 -0.00027 2.07076 A17 2.08276 0.00004 0.00015 -0.00003 0.00012 2.08287 A18 2.12939 0.00001 -0.00001 0.00017 0.00015 2.12954 A19 1.88411 -0.00002 -0.00004 -0.00010 -0.00014 1.88397 A20 1.90570 0.00004 0.00015 0.00017 0.00032 1.90602 A21 1.96969 -0.00004 -0.00016 0.00004 -0.00010 1.96959 A22 1.87527 -0.00003 -0.00059 0.00005 -0.00054 1.87473 A23 1.90457 0.00003 0.00046 -0.00027 0.00018 1.90475 A24 1.92179 0.00001 0.00014 0.00011 0.00025 1.92204 A25 1.96975 -0.00004 -0.00016 0.00003 -0.00011 1.96964 A26 1.90561 0.00004 0.00015 0.00018 0.00032 1.90593 A27 1.88418 -0.00002 -0.00004 -0.00011 -0.00015 1.88404 A28 1.92179 0.00001 0.00014 0.00011 0.00025 1.92204 A29 1.90456 0.00003 0.00046 -0.00027 0.00018 1.90474 A30 1.87525 -0.00003 -0.00059 0.00005 -0.00054 1.87472 D1 -2.95881 -0.00003 -0.00021 -0.00030 -0.00051 -2.95932 D2 0.17954 -0.00002 -0.00046 -0.00010 -0.00057 0.17897 D3 1.25627 -0.00001 0.00025 -0.00019 0.00006 1.25633 D4 -1.88856 0.00000 -0.00001 0.00001 0.00000 -1.88856 D5 -0.83565 0.00001 0.00011 0.00007 0.00018 -0.83547 D6 2.30270 0.00002 -0.00014 0.00027 0.00012 2.30282 D7 -1.32159 0.00000 -0.00056 0.00039 -0.00017 -1.32176 D8 2.92803 0.00002 0.00008 0.00029 0.00038 2.92841 D9 0.78471 0.00001 -0.00010 0.00000 -0.00010 0.78461 D10 0.81838 0.00001 -0.00038 0.00074 0.00036 0.81874 D11 -1.21518 0.00004 0.00026 0.00064 0.00091 -1.21428 D12 2.92468 0.00002 0.00008 0.00035 0.00043 2.92511 D13 2.86573 -0.00005 -0.00108 0.00048 -0.00061 2.86512 D14 0.83216 -0.00002 -0.00044 0.00038 -0.00006 0.83211 D15 -1.31116 -0.00004 -0.00063 0.00009 -0.00054 -1.31169 D16 2.95878 0.00003 0.00021 0.00030 0.00051 2.95929 D17 -0.17971 0.00002 0.00047 0.00011 0.00058 -0.17913 D18 -1.25639 0.00001 -0.00025 0.00020 -0.00005 -1.25644 D19 1.88831 0.00000 0.00001 0.00001 0.00002 1.88833 D20 0.83552 -0.00001 -0.00011 -0.00006 -0.00017 0.83535 D21 -2.30296 -0.00002 0.00015 -0.00025 -0.00010 -2.30306 D22 -0.78371 -0.00001 0.00009 -0.00008 0.00001 -0.78369 D23 -2.92700 -0.00002 -0.00009 -0.00037 -0.00047 -2.92747 D24 1.32266 0.00000 0.00055 -0.00047 0.00008 1.32273 D25 -2.92378 -0.00002 -0.00008 -0.00042 -0.00050 -2.92428 D26 1.21612 -0.00004 -0.00027 -0.00071 -0.00098 1.21513 D27 -0.81742 -0.00001 0.00037 -0.00081 -0.00044 -0.81786 D28 1.31213 0.00004 0.00062 -0.00017 0.00045 1.31258 D29 -0.83116 0.00002 0.00043 -0.00046 -0.00003 -0.83119 D30 -2.86469 0.00005 0.00107 -0.00056 0.00051 -2.86417 D31 -0.00013 0.00000 0.00000 0.00001 0.00001 -0.00012 D32 -3.13839 -0.00001 0.00027 -0.00019 0.00007 -3.13832 D33 3.13827 0.00001 -0.00027 0.00020 -0.00006 3.13821 D34 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D35 -0.00070 0.00000 0.00001 0.00006 0.00006 -0.00064 D36 2.13354 0.00003 0.00019 0.00039 0.00058 2.13413 D37 -2.09539 0.00002 -0.00017 0.00036 0.00019 -2.09520 D38 2.09389 -0.00002 0.00018 -0.00024 -0.00006 2.09383 D39 -2.05506 0.00001 0.00037 0.00010 0.00046 -2.05459 D40 -0.00081 0.00000 0.00001 0.00006 0.00007 -0.00074 D41 -2.13502 -0.00003 -0.00018 -0.00027 -0.00046 -2.13548 D42 -0.00078 0.00000 0.00001 0.00006 0.00007 -0.00071 D43 2.05347 -0.00001 -0.00036 0.00003 -0.00033 2.05314 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.000861 0.001800 YES RMS Displacement 0.000293 0.001200 YES Predicted change in Energy=-5.315348D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.5135 -DE/DX = 0.0 ! ! R2 R(1,5) 1.083 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0872 -DE/DX = 0.0001 ! ! R4 R(1,11) 1.5546 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.5135 -DE/DX = 0.0 ! ! R6 R(2,6) 1.083 -DE/DX = 0.0 ! ! R7 R(2,10) 1.0872 -DE/DX = 0.0001 ! ! R8 R(2,14) 1.5546 -DE/DX = -0.0001 ! ! R9 R(3,4) 1.3178 -DE/DX = -0.0002 ! ! R10 R(3,7) 1.0732 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0732 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0836 -DE/DX = 0.0001 ! ! R14 R(11,14) 1.562 -DE/DX = -0.0002 ! ! R15 R(14,15) 1.0836 -DE/DX = 0.0001 ! ! R16 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(4,1,5) 111.2223 -DE/DX = 0.0 ! ! A2 A(4,1,9) 109.451 -DE/DX = 0.0 ! ! A3 A(4,1,11) 110.0469 -DE/DX = 0.0001 ! ! A4 A(5,1,9) 107.3848 -DE/DX = 0.0 ! ! A5 A(5,1,11) 109.5965 -DE/DX = 0.0 ! ! A6 A(9,1,11) 109.0779 -DE/DX = -0.0001 ! ! A7 A(3,2,6) 111.2224 -DE/DX = 0.0 ! ! A8 A(3,2,10) 109.4461 -DE/DX = 0.0 ! ! A9 A(3,2,14) 110.0569 -DE/DX = 0.0001 ! ! A10 A(6,2,10) 107.3833 -DE/DX = 0.0 ! ! A11 A(6,2,14) 109.5954 -DE/DX = 0.0 ! ! A12 A(10,2,14) 109.0748 -DE/DX = -0.0001 ! ! A13 A(2,3,4) 118.6619 -DE/DX = -0.0001 ! ! A14 A(2,3,7) 119.3326 -DE/DX = 0.0 ! ! A15 A(4,3,7) 122.0053 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.6612 -DE/DX = -0.0001 ! ! A17 A(1,4,8) 119.3333 -DE/DX = 0.0 ! ! A18 A(3,4,8) 122.0053 -DE/DX = 0.0 ! ! A19 A(1,11,12) 107.9517 -DE/DX = 0.0 ! ! A20 A(1,11,13) 109.1887 -DE/DX = 0.0 ! ! A21 A(1,11,14) 112.8549 -DE/DX = 0.0 ! ! A22 A(12,11,13) 107.4452 -DE/DX = 0.0 ! ! A23 A(12,11,14) 109.1238 -DE/DX = 0.0 ! ! A24 A(13,11,14) 110.1103 -DE/DX = 0.0 ! ! A25 A(2,14,11) 112.8582 -DE/DX = 0.0 ! ! A26 A(2,14,15) 109.1833 -DE/DX = 0.0 ! ! A27 A(2,14,16) 107.9556 -DE/DX = 0.0 ! ! A28 A(11,14,15) 110.1102 -DE/DX = 0.0 ! ! A29 A(11,14,16) 109.123 -DE/DX = 0.0 ! ! A30 A(15,14,16) 107.4442 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) -169.527 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) 10.2871 -DE/DX = 0.0 ! ! D3 D(9,1,4,3) 71.9792 -DE/DX = 0.0 ! ! D4 D(9,1,4,8) -108.2067 -DE/DX = 0.0 ! ! D5 D(11,1,4,3) -47.8792 -DE/DX = 0.0 ! ! D6 D(11,1,4,8) 131.9349 -DE/DX = 0.0 ! ! D7 D(4,1,11,12) -75.7213 -DE/DX = 0.0 ! ! D8 D(4,1,11,13) 167.764 -DE/DX = 0.0 ! ! D9 D(4,1,11,14) 44.9607 -DE/DX = 0.0 ! ! D10 D(5,1,11,12) 46.8898 -DE/DX = 0.0 ! ! D11 D(5,1,11,13) -69.6249 -DE/DX = 0.0 ! ! D12 D(5,1,11,14) 167.5718 -DE/DX = 0.0 ! ! D13 D(9,1,11,12) 164.1942 -DE/DX = 0.0 ! ! D14 D(9,1,11,13) 47.6795 -DE/DX = 0.0 ! ! D15 D(9,1,11,14) -75.1238 -DE/DX = 0.0 ! ! D16 D(6,2,3,4) 169.5253 -DE/DX = 0.0 ! ! D17 D(6,2,3,7) -10.2967 -DE/DX = 0.0 ! ! D18 D(10,2,3,4) -71.9857 -DE/DX = 0.0 ! ! D19 D(10,2,3,7) 108.1922 -DE/DX = 0.0 ! ! D20 D(14,2,3,4) 47.872 -DE/DX = 0.0 ! ! D21 D(14,2,3,7) -131.95 -DE/DX = 0.0 ! ! D22 D(3,2,14,11) -44.9031 -DE/DX = 0.0 ! ! D23 D(3,2,14,15) -167.7047 -DE/DX = 0.0 ! ! D24 D(3,2,14,16) 75.7826 -DE/DX = 0.0 ! ! D25 D(6,2,14,11) -167.5202 -DE/DX = 0.0 ! ! D26 D(6,2,14,15) 69.6783 -DE/DX = 0.0 ! ! D27 D(6,2,14,16) -46.8345 -DE/DX = 0.0 ! ! D28 D(10,2,14,11) 75.1797 -DE/DX = 0.0 ! ! D29 D(10,2,14,15) -47.6219 -DE/DX = 0.0 ! ! D30 D(10,2,14,16) -164.1346 -DE/DX = 0.0 ! ! D31 D(2,3,4,1) -0.0076 -DE/DX = 0.0 ! ! D32 D(2,3,4,8) -179.8165 -DE/DX = 0.0 ! ! D33 D(7,3,4,1) 179.8095 -DE/DX = 0.0 ! ! D34 D(7,3,4,8) 0.0006 -DE/DX = 0.0 ! ! D35 D(1,11,14,2) -0.0399 -DE/DX = 0.0 ! ! D36 D(1,11,14,15) 122.2431 -DE/DX = 0.0 ! ! D37 D(1,11,14,16) -120.0571 -DE/DX = 0.0 ! ! D38 D(12,11,14,2) 119.9708 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -117.7462 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -0.0464 -DE/DX = 0.0 ! ! D41 D(13,11,14,2) -122.3276 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) -0.0446 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) 117.6552 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.095222 -1.384592 0.370961 2 6 0 -0.089400 1.385035 0.370880 3 6 0 -1.245169 0.661537 -0.285846 4 6 0 -1.247985 -0.656284 -0.285738 5 1 0 -0.121612 -2.443688 0.146200 6 1 0 -0.111227 2.444190 0.145913 7 1 0 -2.033518 1.231998 -0.738524 8 1 0 -2.038760 -1.223446 -0.738329 9 1 0 -0.168674 -1.279710 1.450556 10 1 0 -0.163582 1.280699 1.450479 11 6 0 1.256429 -0.783651 -0.107132 12 1 0 1.442194 -1.138491 -1.113146 13 1 0 2.055128 -1.158184 0.522103 14 6 0 1.259896 0.778304 -0.106646 15 1 0 2.059758 1.148895 0.523444 16 1 0 1.448051 1.132926 -1.112291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.769633 0.000000 3 C 2.437297 1.513454 0.000000 4 C 1.513456 2.437304 1.317824 0.000000 5 H 1.083004 3.835445 3.330385 2.156409 0.000000 6 H 3.835424 1.083004 2.156408 3.330388 4.887889 7 H 3.440130 2.243612 1.073237 2.094680 4.236601 8 H 2.243621 3.440134 2.094681 1.073237 2.438614 9 H 1.087162 2.876256 2.818222 2.137356 1.748829 10 H 2.876423 1.087162 2.137292 2.818206 3.946386 11 C 1.554562 2.596719 2.894564 2.514003 2.172302 12 H 2.150996 3.303982 3.338629 2.855555 2.394782 13 H 2.167511 3.330140 3.854364 3.437305 2.555782 14 C 2.596645 1.554591 2.514179 2.894751 3.514786 15 H 3.329526 2.167468 3.437298 3.854168 4.219874 16 H 3.304485 2.151072 2.856336 3.339622 4.103633 6 7 8 9 10 6 H 0.000000 7 H 2.438615 0.000000 8 H 4.236605 2.455449 0.000000 9 H 3.946242 3.818166 2.879515 0.000000 10 H 1.748812 2.879369 3.818104 2.560414 0.000000 11 C 3.514751 3.909635 3.383800 2.168729 2.950275 12 H 4.102920 4.223759 3.502106 3.031074 3.873392 13 H 4.220393 4.900936 4.284025 2.412900 3.425303 14 C 2.172313 3.384034 3.909879 2.949764 2.168715 15 H 2.556071 4.284202 4.900809 3.423969 2.412468 16 H 2.394544 3.502976 4.224948 3.873344 3.031004 11 12 13 14 15 11 C 0.000000 12 H 1.082813 0.000000 13 H 1.083573 1.746458 0.000000 14 C 1.561958 2.172643 2.185796 0.000000 15 H 2.185794 2.879574 2.307084 1.083573 0.000000 16 H 2.172632 2.271425 2.879058 1.082812 1.746446 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.387793 0.023731 0.373351 2 6 0 1.378236 0.164993 0.373141 3 6 0 0.591972 1.327455 -0.193439 4 6 0 -0.724138 1.260282 -0.193266 5 1 0 -2.447678 0.010926 0.151144 6 1 0 2.433854 0.260127 0.150620 7 1 0 1.118102 2.177220 -0.584493 8 1 0 -1.334155 2.052054 -0.584178 9 1 0 -1.282690 0.020056 1.455415 10 1 0 1.274376 0.150935 1.455240 11 6 0 -0.718018 -1.253679 -0.206551 12 1 0 -1.066489 -1.380716 -1.223858 13 1 0 -1.047252 -2.116819 0.359776 14 6 0 0.841919 -1.174237 -0.206153 15 1 0 1.256823 -1.999039 0.361023 16 1 0 1.202038 -1.266013 -1.223195 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6669843 4.5679395 2.6343679 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -11.16102 -11.16049 -11.15955 -11.15923 -11.15818 Alpha occ. eigenvalues -- -11.15816 -1.11906 -1.00394 -0.99629 -0.85214 Alpha occ. eigenvalues -- -0.80912 -0.69125 -0.67495 -0.64441 -0.55491 Alpha occ. eigenvalues -- -0.55484 -0.54960 -0.52515 -0.52290 -0.45406 Alpha occ. eigenvalues -- -0.44654 -0.42764 -0.34231 Alpha virt. eigenvalues -- 0.19182 0.25899 0.28595 0.30457 0.32633 Alpha virt. eigenvalues -- 0.33778 0.35526 0.36877 0.38426 0.39925 Alpha virt. eigenvalues -- 0.40013 0.41576 0.43932 0.44319 0.52083 Alpha virt. eigenvalues -- 0.59193 0.64465 0.87880 0.91673 0.95206 Alpha virt. eigenvalues -- 1.00811 1.03918 1.04324 1.04801 1.06106 Alpha virt. eigenvalues -- 1.06966 1.09314 1.12129 1.16742 1.18910 Alpha virt. eigenvalues -- 1.22605 1.27134 1.30849 1.31832 1.32911 Alpha virt. eigenvalues -- 1.35480 1.37006 1.38694 1.40437 1.41388 Alpha virt. eigenvalues -- 1.45077 1.47563 1.49522 1.64168 1.72864 Alpha virt. eigenvalues -- 1.83328 2.02447 2.19969 2.28583 2.50117 Alpha virt. eigenvalues -- 2.87046 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -11.16102 -11.16049 -11.15955 -11.15923 -11.15818 1 1 C 1S -0.69753 0.69330 -0.01525 0.07021 0.06272 2 2S -0.07656 0.07226 -0.00018 0.00600 0.00506 3 2PX -0.00129 -0.00030 -0.00038 -0.00025 -0.00057 4 2PY 0.00005 0.00002 0.00108 0.00008 -0.00045 5 2PZ -0.00017 -0.00024 0.00020 -0.00006 0.00024 6 3S 0.07769 -0.06209 -0.01208 0.00316 0.00513 7 3PX 0.01186 -0.00181 -0.00402 0.00247 0.00402 8 3PY 0.00073 0.00031 0.00843 -0.00862 0.00427 9 3PZ -0.00402 0.00347 0.00310 -0.00171 -0.00223 10 2 C 1S 0.69998 0.69082 0.01615 0.06999 0.06220 11 2S 0.07682 0.07199 0.00026 0.00599 0.00494 12 2PX -0.00128 0.00030 -0.00027 0.00024 0.00058 13 2PY -0.00018 0.00005 -0.00111 0.00011 -0.00034 14 2PZ 0.00017 -0.00024 -0.00020 -0.00006 0.00022 15 3S -0.07791 -0.06182 0.01208 0.00307 0.00627 16 3PX 0.01188 0.00174 -0.00316 -0.00155 -0.00495 17 3PY 0.00049 0.00050 -0.00885 -0.00876 0.00414 18 3PZ 0.00402 0.00345 -0.00311 -0.00168 -0.00234 19 3 C 1S 0.00912 -0.04351 -0.09593 -0.17441 0.69696 20 2S -0.00011 -0.00566 -0.01120 -0.01796 0.06648 21 2PX -0.00062 0.00036 -0.00012 -0.00016 0.00118 22 2PY -0.00039 0.00012 0.00092 0.00103 -0.00021 23 2PZ 0.00021 -0.00015 -0.00025 -0.00005 0.00009 24 3S 0.01916 0.01481 0.01274 0.01089 -0.03473 25 3PX 0.00632 0.00387 -0.00253 0.00159 -0.00342 26 3PY -0.01478 -0.00649 -0.00432 -0.00278 0.00260 27 3PZ 0.00626 0.00287 0.00174 0.00090 -0.00122 28 4 C 1S -0.00930 -0.04348 0.09502 -0.17497 0.65060 29 2S 0.00008 -0.00566 0.01110 -0.01803 0.06160 30 2PX -0.00066 -0.00037 -0.00002 0.00005 -0.00129 31 2PY 0.00033 0.00008 -0.00092 0.00105 -0.00026 32 2PZ -0.00021 -0.00015 0.00025 -0.00006 0.00005 33 3S -0.01910 0.01488 -0.01268 0.01096 -0.02918 34 3PX 0.00477 -0.00320 -0.00297 -0.00129 0.00470 35 3PY 0.01532 -0.00691 0.00402 -0.00295 0.00211 36 3PZ -0.00625 0.00289 -0.00173 0.00091 -0.00080 37 5 H 1S -0.00072 0.00051 0.00055 -0.00058 -0.00050 38 2S -0.00767 0.01109 0.00013 0.00182 0.00253 39 6 H 1S 0.00072 0.00051 -0.00056 -0.00058 -0.00052 40 2S 0.00771 0.01106 -0.00011 0.00182 0.00254 41 7 H 1S -0.00002 -0.00056 0.00028 0.00034 -0.00179 42 2S 0.00182 0.00085 0.00046 -0.00123 0.00855 43 8 H 1S 0.00002 -0.00057 -0.00028 0.00034 -0.00171 44 2S -0.00182 0.00085 -0.00047 -0.00123 0.00837 45 9 H 1S -0.00169 0.00047 0.00096 -0.00053 -0.00106 46 2S -0.01165 0.00915 -0.00105 0.00084 0.00231 47 10 H 1S 0.00169 0.00046 -0.00096 -0.00052 -0.00116 48 2S 0.01168 0.00911 0.00106 0.00083 0.00239 49 11 C 1S 0.01527 -0.08367 -0.68981 0.67486 0.16551 50 2S 0.00388 -0.01018 -0.07529 0.06937 0.01570 51 2PX -0.00026 -0.00063 0.00046 0.00037 -0.00014 52 2PY -0.00067 0.00028 -0.00056 0.00040 -0.00098 53 2PZ -0.00036 -0.00007 -0.00003 -0.00019 0.00039 54 3S -0.02429 0.01845 0.08025 -0.04570 -0.00887 55 3PX 0.00211 -0.00388 0.01080 0.00596 0.00105 56 3PY -0.01178 0.00582 0.00659 -0.00201 0.00262 57 3PZ -0.00434 0.00294 0.00104 0.00016 -0.00131 58 12 H 1S 0.00141 -0.00076 -0.00172 -0.00022 -0.00066 59 2S -0.00048 -0.00059 -0.01049 0.01081 0.00204 60 13 H 1S 0.00100 -0.00068 -0.00136 -0.00045 -0.00016 61 2S -0.00020 -0.00146 -0.00924 0.00963 0.00458 62 14 C 1S -0.01546 -0.08399 0.69474 0.66982 0.17152 63 2S -0.00391 -0.01021 0.07580 0.06881 0.01628 64 2PX -0.00033 0.00060 0.00040 -0.00041 0.00022 65 2PY 0.00064 0.00034 0.00060 0.00035 -0.00103 66 2PZ 0.00036 -0.00008 0.00003 -0.00019 0.00042 67 3S 0.02434 0.01841 -0.08058 -0.04511 -0.00952 68 3PX 0.00091 0.00325 0.01138 -0.00581 -0.00121 69 3PY 0.01195 0.00615 -0.00547 -0.00257 0.00274 70 3PZ 0.00434 0.00293 -0.00104 0.00017 -0.00162 71 15 H 1S -0.00100 -0.00068 0.00136 -0.00046 -0.00011 72 2S 0.00020 -0.00147 0.00932 0.00956 0.00486 73 16 H 1S -0.00142 -0.00075 0.00172 -0.00023 -0.00071 74 2S 0.00048 -0.00060 0.01056 0.01073 0.00204 6 7 8 9 10 O O O O O Eigenvalues -- -11.15816 -1.11906 -1.00394 -0.99629 -0.85214 1 1 C 1S -0.00548 -0.09308 -0.01011 0.13418 -0.11123 2 2S -0.00150 0.09059 0.01101 -0.11999 0.09850 3 2PX 0.00041 0.03540 -0.00212 0.00019 -0.04327 4 2PY 0.00071 0.00761 -0.07052 0.00272 0.01069 5 2PZ -0.00032 -0.01825 -0.00086 0.01304 0.03755 6 3S 0.01720 0.22357 0.02301 -0.39779 0.39334 7 3PX 0.00732 0.00694 -0.00245 -0.01466 -0.00730 8 3PY 0.00542 0.00207 -0.00325 -0.00399 0.00267 9 3PZ -0.00180 -0.00451 0.00012 0.01049 0.01045 10 2 C 1S 0.00960 -0.09307 -0.01006 -0.13420 -0.11122 11 2S 0.00183 0.09058 0.01096 0.12000 0.09849 12 2PX 0.00052 -0.03599 0.00929 0.00046 0.04196 13 2PY -0.00069 0.00396 -0.06994 -0.00271 0.01505 14 2PZ 0.00034 -0.01824 -0.00085 -0.01302 0.03754 15 3S -0.01682 0.22354 0.02288 0.39782 0.39331 16 3PX 0.00753 -0.00712 0.00275 -0.01498 0.00700 17 3PY -0.00437 0.00135 -0.00299 0.00247 0.00340 18 3PZ 0.00164 -0.00450 0.00013 -0.01047 0.01045 19 3 C 1S -0.66871 -0.10648 0.11385 -0.05166 0.05773 20 2S -0.07061 0.11822 -0.11986 0.05567 -0.05984 21 2PX 0.00202 -0.04887 0.08136 0.05833 0.11365 22 2PY 0.00126 -0.03790 -0.01277 -0.03394 -0.06601 23 2PZ -0.00049 0.01306 0.00100 0.01531 0.04435 24 3S 0.08159 0.19712 -0.26303 0.10811 -0.17448 25 3PX -0.02208 -0.01071 0.01337 -0.00640 0.03279 26 3PY -0.01445 -0.00699 0.00581 0.01051 -0.01492 27 3PZ 0.00628 0.00238 -0.00390 -0.00272 0.01479 28 4 C 1S 0.71388 -0.10648 0.11383 0.05169 0.05773 29 2S 0.07490 0.11822 -0.11984 -0.05571 -0.05983 30 2PX 0.00206 0.05247 -0.07966 0.05454 -0.10633 31 2PY -0.00106 -0.03273 -0.02101 0.03970 -0.07724 32 2PZ 0.00050 0.01304 0.00103 -0.01532 0.04437 33 3S -0.08374 0.19713 -0.26297 -0.10817 -0.17447 34 3PX -0.02318 0.01138 -0.01388 -0.00530 -0.03110 35 3PY 0.01230 -0.00587 0.00441 -0.01111 -0.01818 36 3PZ -0.00634 0.00237 -0.00389 0.00272 0.01481 37 5 H 1S -0.00024 0.03633 0.00771 -0.07421 0.08694 38 2S 0.00018 -0.00913 0.00059 -0.01288 0.02961 39 6 H 1S 0.00020 0.03632 0.00769 0.07422 0.08693 40 2S -0.00001 -0.00913 0.00059 0.01287 0.02961 41 7 H 1S 0.00123 0.03986 -0.05768 0.02998 -0.04627 42 2S -0.00237 -0.00269 -0.01094 0.00595 -0.01886 43 8 H 1S -0.00135 0.03986 -0.05767 -0.03000 -0.04626 44 2S 0.00294 -0.00269 -0.01093 -0.00595 -0.01886 45 9 H 1S -0.00160 0.04255 0.00528 -0.06682 0.08553 46 2S 0.00135 -0.00612 0.00323 0.00218 0.03005 47 10 H 1S 0.00153 0.04254 0.00525 0.06683 0.08553 48 2S -0.00120 -0.00612 0.00323 -0.00218 0.03005 49 11 C 1S 0.10105 -0.08204 -0.11744 0.06997 0.06125 50 2S 0.00973 0.08294 0.10950 -0.06660 -0.05394 51 2PX 0.00024 0.01396 0.03100 0.05526 -0.05935 52 2PY -0.00107 0.03054 -0.01154 -0.03112 0.06259 53 2PZ 0.00052 0.00828 0.00016 -0.01221 0.04026 54 3S -0.01048 0.18121 0.31903 -0.18186 -0.21461 55 3PX -0.00192 0.00174 -0.00011 0.00359 -0.01830 56 3PY 0.00370 -0.00071 0.00307 0.00970 0.01729 57 3PZ -0.00463 0.00159 -0.00101 -0.00240 0.01487 58 12 H 1S -0.00080 0.03693 0.06091 -0.04090 -0.05071 59 2S 0.00021 -0.00433 0.00070 -0.00316 -0.01791 60 13 H 1S 0.00070 0.03369 0.06457 -0.03827 -0.04391 61 2S 0.00455 -0.00789 0.00838 0.00039 -0.01310 62 14 C 1S -0.08988 -0.08203 -0.11742 -0.07001 0.06125 63 2S -0.00867 0.08293 0.10949 0.06664 -0.05393 64 2PX 0.00014 -0.01700 -0.02968 0.05180 0.05267 65 2PY 0.00103 0.02895 -0.01465 0.03657 0.06831 66 2PZ -0.00050 0.00826 0.00014 0.01220 0.04025 67 3S 0.00987 0.18118 0.31896 0.18199 -0.21460 68 3PX -0.00162 -0.00165 -0.00019 0.00456 0.01646 69 3PY -0.00370 -0.00087 0.00305 -0.00928 0.01907 70 3PZ 0.00453 0.00160 -0.00102 0.00241 0.01487 71 15 H 1S -0.00071 0.03369 0.06456 0.03830 -0.04390 72 2S -0.00423 -0.00788 0.00838 -0.00040 -0.01309 73 16 H 1S 0.00076 0.03692 0.06091 0.04092 -0.05071 74 2S -0.00007 -0.00433 0.00070 0.00317 -0.01791 11 12 13 14 15 O O O O O Eigenvalues -- -0.80912 -0.69125 -0.67495 -0.64441 -0.55491 1 1 C 1S 0.03345 -0.05919 0.00863 0.00496 0.00801 2 2S -0.02651 0.04912 -0.00617 -0.00427 -0.00782 3 2PX 0.01294 -0.05283 0.15860 0.00601 0.14200 4 2PY -0.11564 -0.04850 0.00660 -0.03864 0.00220 5 2PZ -0.01253 0.10595 0.02514 0.14509 0.17426 6 3S -0.13687 0.25309 -0.03994 -0.01534 -0.03744 7 3PX -0.00410 -0.02531 0.10911 0.00738 0.12657 8 3PY -0.04170 -0.02841 0.00120 -0.02554 0.00139 9 3PZ -0.00288 0.06879 0.02222 0.10801 0.16069 10 2 C 1S -0.03346 0.05920 0.00861 0.00491 -0.00799 11 2S 0.02651 -0.04913 -0.00615 -0.00423 0.00780 12 2PX 0.00110 -0.05757 -0.15842 -0.00200 0.14362 13 2PY 0.11638 0.04282 -0.00959 -0.03898 0.01245 14 2PZ 0.01248 -0.10583 0.02521 0.14524 -0.17354 15 3S 0.13690 -0.25312 -0.03986 -0.01514 0.03733 16 3PX -0.00833 -0.02812 -0.10863 -0.00472 0.12806 17 3PY 0.04108 0.02565 -0.00992 -0.02612 0.01152 18 3PZ 0.00286 -0.06871 0.02227 0.10812 -0.16016 19 3 C 1S -0.07376 -0.08715 0.00490 -0.00425 0.02432 20 2S 0.07208 0.08596 -0.00114 0.00431 -0.02121 21 2PX 0.08340 0.09360 -0.13235 -0.05518 -0.01602 22 2PY 0.00318 0.06202 -0.15579 0.09322 -0.04053 23 2PZ 0.00784 -0.03774 0.07529 0.01160 -0.00792 24 3S 0.23419 0.32216 -0.04192 0.01554 -0.10683 25 3PX 0.02327 0.05490 -0.08189 -0.02634 -0.01247 26 3PY -0.00926 0.03131 -0.10950 0.06085 -0.02790 27 3PZ 0.00704 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-0.00246 -0.00860 0.00002 0.00069 55 3PX 0.00000 -0.00304 -0.01098 0.00008 0.00174 56 3PY 0.00006 -0.00205 -0.00481 0.00001 0.00028 57 3PZ 0.00117 0.00000 -0.00012 0.00000 0.00003 58 12 H 1S -0.00002 0.00000 -0.00038 0.00000 0.00000 59 2S 0.00071 -0.00045 -0.00207 0.00000 -0.00007 60 13 H 1S 0.00001 0.00000 -0.00011 0.00000 0.00000 61 2S -0.00004 -0.00009 -0.00062 0.00000 -0.00005 62 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00011 63 2S 0.00000 0.00000 0.00001 -0.00001 -0.00064 64 2PX 0.00000 0.00000 0.00007 -0.00005 -0.00196 65 2PY -0.00001 0.00000 0.00000 -0.00004 -0.00145 66 2PZ 0.00003 0.00000 0.00000 0.00000 -0.00011 67 3S -0.00004 0.00002 0.00069 -0.00246 -0.00860 68 3PX 0.00001 0.00009 0.00186 -0.00252 -0.00944 69 3PY -0.00005 0.00001 0.00015 -0.00257 -0.00635 70 3PZ 0.00056 0.00000 0.00003 0.00000 -0.00011 71 15 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00011 72 2S -0.00011 0.00000 -0.00005 -0.00009 -0.00061 73 16 H 1S 0.00000 0.00000 0.00000 0.00000 -0.00039 74 2S 0.00030 0.00000 -0.00007 -0.00045 -0.00208 41 42 43 44 45 41 7 H 1S 0.18526 42 2S 0.08144 0.09239 43 8 H 1S 0.00000 -0.00034 0.18526 44 2S -0.00034 -0.00096 0.08144 0.09239 45 9 H 1S 0.00000 0.00000 0.00000 0.00005 0.18005 46 2S 0.00000 -0.00003 0.00011 0.00106 0.09410 47 10 H 1S 0.00000 0.00005 0.00000 0.00000 0.00000 48 2S 0.00011 0.00106 0.00000 -0.00003 0.00022 49 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 51 2PX 0.00000 0.00000 0.00000 0.00000 -0.00001 52 2PY 0.00000 0.00000 0.00000 0.00004 -0.00003 53 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 54 3S 0.00000 0.00002 0.00002 0.00032 -0.00246 55 3PX 0.00000 0.00000 0.00001 0.00008 -0.00034 56 3PY 0.00000 -0.00003 0.00009 0.00127 -0.00159 57 3PZ 0.00000 0.00000 0.00000 -0.00003 -0.00434 58 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 59 2S 0.00000 0.00000 0.00000 -0.00002 0.00017 60 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 61 2S 0.00000 0.00000 0.00000 -0.00002 -0.00030 62 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 63 2S 0.00000 0.00000 0.00000 0.00000 0.00000 64 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 65 2PY 0.00000 0.00005 0.00000 0.00000 0.00000 66 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 67 3S 0.00002 0.00032 0.00000 0.00002 -0.00007 68 3PX 0.00000 0.00003 0.00000 -0.00001 0.00002 69 3PY 0.00010 0.00132 0.00000 -0.00002 -0.00004 70 3PZ 0.00000 -0.00003 0.00000 0.00000 0.00004 71 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 72 2S 0.00000 -0.00002 0.00000 0.00000 0.00001 73 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 74 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 46 47 48 49 50 46 2S 0.14035 47 10 H 1S 0.00022 0.18005 48 2S 0.00213 0.09410 0.14035 49 11 C 1S 0.00013 0.00000 0.00000 2.04187 50 2S -0.00075 0.00000 -0.00003 0.02402 0.09554 51 2PX -0.00017 0.00000 -0.00003 0.00000 0.00000 52 2PY -0.00150 0.00000 -0.00006 0.00000 0.00000 53 2PZ -0.00279 0.00000 0.00000 0.00000 0.00000 54 3S -0.01035 -0.00007 -0.00108 -0.08309 0.17451 55 3PX -0.00059 0.00003 0.00034 0.00000 0.00000 56 3PY -0.00481 -0.00005 -0.00061 0.00000 0.00000 57 3PZ -0.01703 0.00004 0.00046 0.00000 0.00000 58 12 H 1S 0.00017 0.00000 0.00000 -0.00099 0.00941 59 2S 0.00279 0.00000 0.00001 0.00204 0.00302 60 13 H 1S -0.00042 0.00000 0.00001 -0.00099 0.00940 61 2S -0.00120 0.00001 0.00025 0.00178 0.00374 62 14 C 1S 0.00000 0.00000 0.00013 0.00000 -0.00003 63 2S -0.00003 -0.00001 -0.00075 -0.00003 0.00070 64 2PX -0.00004 0.00000 -0.00008 -0.00025 0.00447 65 2PY -0.00005 -0.00003 -0.00160 0.00000 -0.00001 66 2PZ 0.00000 -0.00006 -0.00278 0.00000 0.00000 67 3S -0.00108 -0.00246 -0.01035 0.00173 0.00291 68 3PX 0.00027 -0.00021 -0.00028 0.00054 0.00737 69 3PY -0.00054 -0.00173 -0.00512 0.00000 -0.00008 70 3PZ 0.00046 -0.00434 -0.01702 0.00000 0.00000 71 15 H 1S 0.00001 0.00000 -0.00043 0.00000 -0.00001 72 2S 0.00025 -0.00030 -0.00121 0.00012 -0.00072 73 16 H 1S 0.00000 0.00000 0.00017 0.00000 -0.00001 74 2S 0.00001 0.00017 0.00279 0.00012 -0.00073 51 52 53 54 55 51 2PX 0.26625 52 2PY 0.00000 0.27144 53 2PZ 0.00000 0.00000 0.28357 54 3S 0.00000 0.00000 0.00000 0.93448 55 3PX 0.10981 0.00000 0.00000 0.00000 0.17486 56 3PY 0.00000 0.11777 0.00000 0.00000 0.00000 57 3PZ 0.00000 0.00000 0.13307 0.00000 0.00000 58 12 H 1S 0.00607 0.00066 0.05528 0.05924 0.00852 59 2S 0.00440 0.00069 0.04001 0.01414 0.00958 60 13 H 1S 0.00532 0.03863 0.01776 0.05870 0.00710 61 2S 0.00391 0.02839 0.01265 0.01751 0.00805 62 14 C 1S -0.00024 0.00000 0.00000 0.00173 0.00053 63 2S 0.00443 0.00003 0.00000 0.00291 0.00716 64 2PX 0.03441 0.00014 0.00000 0.03291 0.04536 65 2PY 0.00008 0.00024 0.00000 -0.00016 0.00028 66 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 67 3S 0.03241 0.00033 0.00000 -0.05934 0.03413 68 3PX 0.04590 0.00007 0.00000 0.03513 0.05082 69 3PY -0.00014 -0.00159 0.00000 -0.00041 0.00007 70 3PZ 0.00000 0.00000 -0.00387 0.00000 0.00000 71 15 H 1S -0.00007 -0.00001 -0.00001 -0.00254 -0.00416 72 2S -0.00306 -0.00019 -0.00030 -0.01127 -0.01319 73 16 H 1S -0.00007 0.00000 -0.00002 -0.00252 -0.00416 74 2S -0.00312 0.00000 -0.00071 -0.01084 -0.01299 56 57 58 59 60 56 3PY 0.19738 57 3PZ 0.00000 0.23037 58 12 H 1S 0.00036 0.08362 0.18334 59 2S 0.00101 0.09172 0.09428 0.13732 60 13 H 1S 0.05515 0.02900 -0.00023 -0.00539 0.18368 61 2S 0.06189 0.03051 -0.00556 -0.01461 0.09499 62 14 C 1S 0.00001 0.00000 0.00000 0.00012 0.00000 63 2S 0.00012 0.00000 -0.00001 -0.00073 -0.00001 64 2PX 0.00049 0.00000 -0.00007 -0.00313 -0.00006 65 2PY -0.00190 0.00000 0.00000 0.00001 -0.00001 66 2PZ 0.00000 -0.00387 -0.00002 -0.00071 -0.00001 67 3S 0.00059 0.00000 -0.00252 -0.01084 -0.00254 68 3PX 0.00045 0.00000 -0.00420 -0.01317 -0.00377 69 3PY -0.01365 0.00000 0.00005 0.00021 -0.00113 70 3PZ 0.00000 -0.02251 -0.00200 -0.00598 -0.00088 71 15 H 1S -0.00074 -0.00088 0.00000 0.00015 -0.00001 72 2S -0.00205 -0.00289 0.00014 0.00194 -0.00064 73 16 H 1S 0.00001 -0.00200 -0.00001 -0.00078 0.00000 74 2S 0.00002 -0.00597 -0.00078 -0.00296 0.00015 61 62 63 64 65 61 2S 0.13656 62 14 C 1S 0.00012 2.04187 63 2S -0.00072 0.02402 0.09554 64 2PX -0.00286 0.00000 0.00000 0.26717 65 2PY -0.00039 0.00000 0.00000 0.00000 0.27051 66 2PZ -0.00030 0.00000 0.00000 0.00000 0.00000 67 3S -0.01127 -0.08309 0.17451 0.00000 0.00000 68 3PX -0.01203 0.00000 0.00000 0.11112 0.00000 69 3PY -0.00322 0.00000 0.00000 0.00000 0.11645 70 3PZ -0.00287 0.00000 0.00000 0.00000 0.00000 71 15 H 1S -0.00064 -0.00099 0.00940 0.00855 0.03535 72 2S -0.00222 0.00179 0.00373 0.00629 0.02598 73 16 H 1S 0.00014 -0.00099 0.00941 0.00644 0.00031 74 2S 0.00194 0.00204 0.00302 0.00472 0.00038 66 67 68 69 70 66 2PZ 0.28357 67 3S 0.00000 0.93444 68 3PX 0.00000 0.00000 0.17815 69 3PY 0.00000 0.00000 0.00000 0.19406 70 3PZ 0.13308 0.00000 0.00000 0.00000 0.23040 71 15 H 1S 0.01781 0.05870 0.01158 0.05059 0.02908 72 2S 0.01269 0.01750 0.01310 0.05676 0.03060 73 16 H 1S 0.05525 0.05924 0.00888 0.00004 0.08358 74 2S 0.03999 0.01414 0.01015 0.00048 0.09168 71 72 73 74 71 15 H 1S 0.18368 72 2S 0.09499 0.13658 73 16 H 1S -0.00023 -0.00556 0.18334 74 2S -0.00539 -0.01461 0.09428 0.13731 Gross orbital populations: 1 1 1 C 1S 1.98953 2 2S 0.34347 3 2PX 0.54607 4 2PY 0.52484 5 2PZ 0.54357 6 3S 1.13614 7 3PX 0.50675 8 3PY 0.35066 9 3PZ 0.52964 10 2 C 1S 1.98953 11 2S 0.34347 12 2PX 0.54657 13 2PY 0.52434 14 2PZ 0.54358 15 3S 1.13613 16 3PX 0.50311 17 3PY 0.35428 18 3PZ 0.52968 19 3 C 1S 1.98810 20 2S 0.39064 21 2PX 0.62967 22 2PY 0.53090 23 2PZ 0.43702 24 3S 0.90289 25 3PX 0.28228 26 3PY 0.48272 27 3PZ 0.56777 28 4 C 1S 1.98810 29 2S 0.39064 30 2PX 0.63035 31 2PY 0.53022 32 2PZ 0.43701 33 3S 0.90289 34 3PX 0.29758 35 3PY 0.46745 36 3PZ 0.56775 37 5 H 1S 0.47491 38 2S 0.31157 39 6 H 1S 0.47491 40 2S 0.31157 41 7 H 1S 0.47809 42 2S 0.30006 43 8 H 1S 0.47809 44 2S 0.30006 45 9 H 1S 0.46865 46 2S 0.30779 47 10 H 1S 0.46865 48 2S 0.30778 49 11 C 1S 1.98928 50 2S 0.34503 51 2PX 0.51723 52 2PY 0.52862 53 2PZ 0.54908 54 3S 1.09925 55 3PX 0.38787 56 3PY 0.44131 57 3PZ 0.54218 58 12 H 1S 0.47536 59 2S 0.30890 60 13 H 1S 0.47575 61 2S 0.31640 62 14 C 1S 1.98928 63 2S 0.34503 64 2PX 0.51906 65 2PY 0.52678 66 2PZ 0.54909 67 3S 1.09924 68 3PX 0.39745 69 3PY 0.43170 70 3PZ 0.54224 71 15 H 1S 0.47575 72 2S 0.31640 73 16 H 1S 0.47536 74 2S 0.30891 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.450126 -0.024726 -0.101341 0.284764 0.392118 0.000022 2 C -0.024726 5.450127 0.284750 -0.101335 0.000022 0.392114 3 C -0.101341 0.284750 5.318563 0.521832 0.003509 -0.040819 4 C 0.284764 -0.101335 0.521832 5.318581 -0.040822 0.003508 5 H 0.392118 0.000022 0.003509 -0.040822 0.496629 0.000002 6 H 0.000022 0.392114 -0.040819 0.003508 0.000002 0.496629 7 H 0.002462 -0.030050 0.405844 -0.039383 -0.000042 -0.002498 8 H -0.030049 0.002463 -0.039385 0.405847 -0.002499 -0.000042 9 H 0.388174 0.001066 -0.001678 -0.051876 -0.025265 -0.000060 10 H 0.001067 0.388180 -0.051886 -0.001681 -0.000060 -0.025268 11 C 0.250468 -0.059043 0.000633 -0.093614 -0.036199 0.002936 12 H -0.046781 0.002590 0.001321 0.000076 -0.002911 -0.000068 13 H -0.041875 0.002742 -0.000219 0.004336 -0.000825 -0.000049 14 C -0.059071 0.250448 -0.093560 0.000648 0.002937 -0.036197 15 H 0.002740 -0.041884 0.004335 -0.000220 -0.000049 -0.000821 16 H 0.002593 -0.046767 0.000081 0.001316 -0.000068 -0.002915 7 8 9 10 11 12 1 C 0.002462 -0.030049 0.388174 0.001067 0.250468 -0.046781 2 C -0.030050 0.002463 0.001066 0.388180 -0.059043 0.002590 3 C 0.405844 -0.039385 -0.001678 -0.051886 0.000633 0.001321 4 C -0.039383 0.405847 -0.051876 -0.001681 -0.093614 0.000076 5 H -0.000042 -0.002499 -0.025265 -0.000060 -0.036199 -0.002911 6 H -0.002498 -0.000042 -0.000060 -0.025268 0.002936 -0.000068 7 H 0.440524 -0.001647 -0.000031 0.001221 -0.000011 -0.000003 8 H -0.001647 0.440522 0.001221 -0.000031 0.001801 -0.000018 9 H -0.000031 0.001221 0.508607 0.002560 -0.046703 0.003137 10 H 0.001221 -0.000031 0.002560 0.508610 -0.001051 0.000005 11 C -0.000011 0.001801 -0.046703 -0.001051 5.447931 0.388765 12 H -0.000003 -0.000018 0.003137 0.000005 0.388765 0.509222 13 H 0.000001 -0.000021 -0.001924 0.000266 0.388512 -0.025786 14 C 0.001801 -0.000011 -0.001057 -0.046706 0.240362 -0.042986 15 H -0.000021 0.000001 0.000268 -0.001929 -0.041955 0.002228 16 H -0.000018 -0.000003 0.000005 0.003136 -0.042981 -0.004530 13 14 15 16 1 C -0.041875 -0.059071 0.002740 0.002593 2 C 0.002742 0.250448 -0.041884 -0.046767 3 C -0.000219 -0.093560 0.004335 0.000081 4 C 0.004336 0.000648 -0.000220 0.001316 5 H -0.000825 0.002937 -0.000049 -0.000068 6 H -0.000049 -0.036197 -0.000821 -0.002915 7 H 0.000001 0.001801 -0.000021 -0.000018 8 H -0.000021 -0.000011 0.000001 -0.000003 9 H -0.001924 -0.001057 0.000268 0.000005 10 H 0.000266 -0.046706 -0.001929 0.003136 11 C 0.388512 0.240362 -0.041955 -0.042981 12 H -0.025786 -0.042986 0.002228 -0.004530 13 H 0.510227 -0.041950 -0.003504 0.002225 14 C -0.041950 5.447910 0.388511 0.388767 15 H -0.003504 0.388511 0.510243 -0.025789 16 H 0.002225 0.388767 -0.025789 0.509212 Mulliken charges: 1 1 C -0.470692 2 C -0.470694 3 C -0.211980 4 C -0.211976 5 H 0.213524 6 H 0.213526 7 H 0.221851 8 H 0.221850 9 H 0.223555 10 H 0.223567 11 C -0.399850 12 H 0.215738 13 H 0.207845 14 C -0.399845 15 H 0.207846 16 H 0.215735 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.033614 2 C -0.033602 3 C 0.009872 4 C 0.009875 11 C 0.023733 14 C 0.023736 Electronic spatial extent (au): = 546.3749 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0115 Y= -0.2243 Z= 0.0248 Tot= 0.2260 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.3715 YY= -38.8608 ZZ= -39.6639 XY= 0.0761 XZ= 0.0592 YZ= -1.1636 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2606 YY= -0.2288 ZZ= -1.0318 XY= 0.0761 XZ= 0.0592 YZ= -1.1636 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.3245 YYY= 1.1600 ZZZ= 1.4404 XYY= 0.1563 XXY= 2.1071 XXZ= -1.3360 XZZ= 0.1038 YZZ= -2.0103 YYZ= -2.5049 XYZ= 0.0600 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -318.8818 YYYY= -325.7886 ZZZZ= -86.8964 XXXY= -0.0358 XXXZ= 0.4396 YYYX= 0.3957 YYYZ= -12.3939 ZZZX= -0.0872 ZZZY= 1.7354 XXYY= -106.0628 XXZZ= -70.4472 YYZZ= -71.0892 XXYZ= -2.8994 YYXZ= 0.3359 ZZXY= 0.0325 N-N= 2.372186888294D+02 E-N=-1.012992927944D+03 KE= 2.313663115542D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -11.161018 15.884744 2 O -11.160486 15.879130 3 O -11.159552 15.887221 4 O -11.159231 15.873769 5 O -11.158183 15.872694 6 O -11.158163 15.873969 7 O -1.119064 1.346797 8 O -1.003941 1.481377 9 O -0.996290 1.392619 10 O -0.852138 1.373121 11 O -0.809125 1.350817 12 O -0.691247 1.257197 13 O -0.674949 0.909915 14 O -0.644415 0.867834 15 O -0.554910 1.003909 16 O -0.554842 1.206164 17 O -0.549597 1.124903 18 O -0.525153 1.115352 19 O -0.522898 1.146047 20 O -0.454058 1.178350 21 O -0.446543 1.284999 22 O -0.427637 1.280481 23 O -0.342315 1.091749 24 V 0.191824 1.165500 25 V 0.258993 0.909353 26 V 0.285946 0.845513 27 V 0.304573 0.852113 28 V 0.326327 0.993437 29 V 0.337784 0.971086 30 V 0.355263 1.328471 31 V 0.368770 1.385874 32 V 0.384258 1.086623 33 V 0.399251 1.319931 34 V 0.400130 1.075722 35 V 0.415758 1.540147 36 V 0.439316 1.197643 37 V 0.443185 1.217679 38 V 0.520827 1.553544 39 V 0.591933 1.725090 40 V 0.644648 1.691890 41 V 0.878804 1.981541 42 V 0.916725 2.071805 43 V 0.952062 2.080372 44 V 1.008115 2.507452 45 V 1.039185 2.744884 46 V 1.043242 2.945577 47 V 1.048012 2.465584 48 V 1.061059 2.673502 49 V 1.069664 2.738066 50 V 1.093142 2.735441 51 V 1.121288 2.947031 52 V 1.167420 2.627054 53 V 1.189098 2.567796 54 V 1.226048 2.749909 55 V 1.271338 3.233416 56 V 1.308489 2.911369 57 V 1.318321 2.821378 58 V 1.329106 3.234774 59 V 1.354798 3.048916 60 V 1.370056 3.075816 61 V 1.386943 3.012517 62 V 1.404368 2.833927 63 V 1.413879 3.111681 64 V 1.450765 3.190251 65 V 1.475625 3.240356 66 V 1.495221 2.750980 67 V 1.641677 2.710073 68 V 1.728639 3.168984 69 V 1.833279 2.928819 70 V 2.024472 3.319362 71 V 2.199686 3.496210 72 V 2.285826 3.295957 73 V 2.501165 3.668764 74 V 2.870465 3.785351 Total kinetic energy from orbitals= 2.313663115542D+02 1|1| IMPERIAL COLLEGE-CHWS-271|FOpt|RHF|3-21G|C6H10|LO915|13-Mar-2018| 0||# opt freq hf/3-21g geom=connectivity integral=grid=ultrafine pop=f ull gfprint||Ex1TS_final||0,1|C,-0.0952215622,-1.3845918083,0.3709607| C,-0.0894000408,1.3850351178,0.370880321|C,-1.245169319,0.6615366066,- 0.2858463412|C,-1.2479852128,-0.6562838912,-0.2857380971|H,-0.12161245 16,-2.4436875799,0.1461999516|H,-0.1112274895,2.4441903658,0.145912969 3|H,-2.0335184822,1.2319978825,-0.738523749|H,-2.038760191,-1.22344599 96,-0.7383294445|H,-0.1686739693,-1.2797097499,1.4505561313|H,-0.16358 15188,1.280699124,1.4504785037|C,1.2564290214,-0.7836507692,-0.1071322 868|H,1.4421941299,-1.1384907463,-1.1131461168|H,2.0551275939,-1.15818 41003,0.5221028681|C,1.2598957623,0.7783036514,-0.1066455277|H,2.05975 8109,1.1488948162,0.5234444778|H,1.4480506204,1.1329260806,-1.11229135 98||Version=EM64W-G09RevD.01|State=1-A|HF=-231.7203735|RMSD=8.454e-009 |RMSF=9.873e-005|Dipole=0.0873659,-0.0001708,0.016491|Quadrupole=-0.30 84155,0.9400897,-0.6316742,0.0026733,0.9013515,-0.0019968|PG=C01 [X(C6 H10)]||@ IF IT HAPPENS, IT MUST BE POSSIBLE. -- THE UNNAMED LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 13 11:54:18 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,24=100,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1TS_IRCfinal.chk" ----------- Ex1TS_final ----------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0952215622,-1.3845918083,0.3709607 C,0,-0.0894000408,1.3850351178,0.370880321 C,0,-1.245169319,0.6615366066,-0.2858463412 C,0,-1.2479852128,-0.6562838912,-0.2857380971 H,0,-0.1216124516,-2.4436875799,0.1461999516 H,0,-0.1112274895,2.4441903658,0.1459129693 H,0,-2.0335184822,1.2319978825,-0.738523749 H,0,-2.038760191,-1.2234459996,-0.7383294445 H,0,-0.1686739693,-1.2797097499,1.4505561313 H,0,-0.1635815188,1.280699124,1.4504785037 C,0,1.2564290214,-0.7836507692,-0.1071322868 H,0,1.4421941299,-1.1384907463,-1.1131461168 H,0,2.0551275939,-1.1581841003,0.5221028681 C,0,1.2598957623,0.7783036514,-0.1066455277 H,0,2.059758109,1.1488948162,0.5234444778 H,0,1.4480506204,1.1329260806,-1.1122913598 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.5135 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.083 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0872 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.5546 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5135 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.083 calculate D2E/DX2 analytically ! ! R7 R(2,10) 1.0872 calculate D2E/DX2 analytically ! ! R8 R(2,14) 1.5546 calculate D2E/DX2 analytically ! ! R9 R(3,4) 1.3178 calculate D2E/DX2 analytically ! ! R10 R(3,7) 1.0732 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.0732 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0828 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0836 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.562 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0836 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0828 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 111.2223 calculate D2E/DX2 analytically ! ! A2 A(4,1,9) 109.451 calculate D2E/DX2 analytically ! ! A3 A(4,1,11) 110.0469 calculate D2E/DX2 analytically ! ! A4 A(5,1,9) 107.3848 calculate D2E/DX2 analytically ! ! A5 A(5,1,11) 109.5965 calculate D2E/DX2 analytically ! ! A6 A(9,1,11) 109.0779 calculate D2E/DX2 analytically ! ! A7 A(3,2,6) 111.2224 calculate D2E/DX2 analytically ! ! A8 A(3,2,10) 109.4461 calculate D2E/DX2 analytically ! ! A9 A(3,2,14) 110.0569 calculate D2E/DX2 analytically ! ! A10 A(6,2,10) 107.3833 calculate D2E/DX2 analytically ! ! A11 A(6,2,14) 109.5954 calculate D2E/DX2 analytically ! ! A12 A(10,2,14) 109.0748 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 118.6619 calculate D2E/DX2 analytically ! ! A14 A(2,3,7) 119.3326 calculate D2E/DX2 analytically ! ! A15 A(4,3,7) 122.0053 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 118.6612 calculate D2E/DX2 analytically ! ! A17 A(1,4,8) 119.3333 calculate D2E/DX2 analytically ! ! A18 A(3,4,8) 122.0053 calculate D2E/DX2 analytically ! ! A19 A(1,11,12) 107.9517 calculate D2E/DX2 analytically ! ! A20 A(1,11,13) 109.1887 calculate D2E/DX2 analytically ! ! A21 A(1,11,14) 112.8549 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 107.4452 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 109.1238 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 110.1103 calculate D2E/DX2 analytically ! ! A25 A(2,14,11) 112.8582 calculate D2E/DX2 analytically ! ! A26 A(2,14,15) 109.1833 calculate D2E/DX2 analytically ! ! A27 A(2,14,16) 107.9556 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 110.1102 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 109.123 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 107.4442 calculate D2E/DX2 analytically ! ! D1 D(5,1,4,3) -169.527 calculate D2E/DX2 analytically ! ! D2 D(5,1,4,8) 10.2871 calculate D2E/DX2 analytically ! ! D3 D(9,1,4,3) 71.9792 calculate D2E/DX2 analytically ! ! D4 D(9,1,4,8) -108.2067 calculate D2E/DX2 analytically ! ! D5 D(11,1,4,3) -47.8792 calculate D2E/DX2 analytically ! ! D6 D(11,1,4,8) 131.9349 calculate D2E/DX2 analytically ! ! D7 D(4,1,11,12) -75.7213 calculate D2E/DX2 analytically ! ! D8 D(4,1,11,13) 167.764 calculate D2E/DX2 analytically ! ! D9 D(4,1,11,14) 44.9607 calculate D2E/DX2 analytically ! ! D10 D(5,1,11,12) 46.8898 calculate D2E/DX2 analytically ! ! D11 D(5,1,11,13) -69.6249 calculate D2E/DX2 analytically ! ! D12 D(5,1,11,14) 167.5718 calculate D2E/DX2 analytically ! ! D13 D(9,1,11,12) 164.1942 calculate D2E/DX2 analytically ! ! D14 D(9,1,11,13) 47.6795 calculate D2E/DX2 analytically ! ! D15 D(9,1,11,14) -75.1238 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,4) 169.5253 calculate D2E/DX2 analytically ! ! D17 D(6,2,3,7) -10.2967 calculate D2E/DX2 analytically ! ! D18 D(10,2,3,4) -71.9857 calculate D2E/DX2 analytically ! ! D19 D(10,2,3,7) 108.1922 calculate D2E/DX2 analytically ! ! D20 D(14,2,3,4) 47.872 calculate D2E/DX2 analytically ! ! D21 D(14,2,3,7) -131.95 calculate D2E/DX2 analytically ! ! D22 D(3,2,14,11) -44.9031 calculate D2E/DX2 analytically ! ! D23 D(3,2,14,15) -167.7047 calculate D2E/DX2 analytically ! ! D24 D(3,2,14,16) 75.7826 calculate D2E/DX2 analytically ! ! D25 D(6,2,14,11) -167.5202 calculate D2E/DX2 analytically ! ! D26 D(6,2,14,15) 69.6783 calculate D2E/DX2 analytically ! ! D27 D(6,2,14,16) -46.8345 calculate D2E/DX2 analytically ! ! D28 D(10,2,14,11) 75.1797 calculate D2E/DX2 analytically ! ! D29 D(10,2,14,15) -47.6219 calculate D2E/DX2 analytically ! ! D30 D(10,2,14,16) -164.1346 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,1) -0.0076 calculate D2E/DX2 analytically ! ! D32 D(2,3,4,8) -179.8165 calculate D2E/DX2 analytically ! ! D33 D(7,3,4,1) 179.8095 calculate D2E/DX2 analytically ! ! D34 D(7,3,4,8) 0.0006 calculate D2E/DX2 analytically ! ! D35 D(1,11,14,2) -0.0399 calculate D2E/DX2 analytically ! ! D36 D(1,11,14,15) 122.2431 calculate D2E/DX2 analytically ! ! D37 D(1,11,14,16) -120.0571 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,2) 119.9708 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) -117.7462 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) -0.0464 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,2) -122.3276 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) -0.0446 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) 117.6552 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.095222 -1.384592 0.370961 2 6 0 -0.089400 1.385035 0.370880 3 6 0 -1.245169 0.661537 -0.285846 4 6 0 -1.247985 -0.656284 -0.285738 5 1 0 -0.121612 -2.443688 0.146200 6 1 0 -0.111227 2.444190 0.145913 7 1 0 -2.033518 1.231998 -0.738524 8 1 0 -2.038760 -1.223446 -0.738329 9 1 0 -0.168674 -1.279710 1.450556 10 1 0 -0.163582 1.280699 1.450479 11 6 0 1.256429 -0.783651 -0.107132 12 1 0 1.442194 -1.138491 -1.113146 13 1 0 2.055128 -1.158184 0.522103 14 6 0 1.259896 0.778304 -0.106646 15 1 0 2.059758 1.148895 0.523444 16 1 0 1.448051 1.132926 -1.112291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.769633 0.000000 3 C 2.437297 1.513454 0.000000 4 C 1.513456 2.437304 1.317824 0.000000 5 H 1.083004 3.835445 3.330385 2.156409 0.000000 6 H 3.835424 1.083004 2.156408 3.330388 4.887889 7 H 3.440130 2.243612 1.073237 2.094680 4.236601 8 H 2.243621 3.440134 2.094681 1.073237 2.438614 9 H 1.087162 2.876256 2.818222 2.137356 1.748829 10 H 2.876423 1.087162 2.137292 2.818206 3.946386 11 C 1.554562 2.596719 2.894564 2.514003 2.172302 12 H 2.150996 3.303982 3.338629 2.855555 2.394782 13 H 2.167511 3.330140 3.854364 3.437305 2.555782 14 C 2.596645 1.554591 2.514179 2.894751 3.514786 15 H 3.329526 2.167468 3.437298 3.854168 4.219874 16 H 3.304485 2.151072 2.856336 3.339622 4.103633 6 7 8 9 10 6 H 0.000000 7 H 2.438615 0.000000 8 H 4.236605 2.455449 0.000000 9 H 3.946242 3.818166 2.879515 0.000000 10 H 1.748812 2.879369 3.818104 2.560414 0.000000 11 C 3.514751 3.909635 3.383800 2.168729 2.950275 12 H 4.102920 4.223759 3.502106 3.031074 3.873392 13 H 4.220393 4.900936 4.284025 2.412900 3.425303 14 C 2.172313 3.384034 3.909879 2.949764 2.168715 15 H 2.556071 4.284202 4.900809 3.423969 2.412468 16 H 2.394544 3.502976 4.224948 3.873344 3.031004 11 12 13 14 15 11 C 0.000000 12 H 1.082813 0.000000 13 H 1.083573 1.746458 0.000000 14 C 1.561958 2.172643 2.185796 0.000000 15 H 2.185794 2.879574 2.307084 1.083573 0.000000 16 H 2.172632 2.271425 2.879058 1.082812 1.746446 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.387793 0.023731 0.373351 2 6 0 1.378236 0.164993 0.373141 3 6 0 0.591972 1.327455 -0.193439 4 6 0 -0.724138 1.260282 -0.193266 5 1 0 -2.447678 0.010926 0.151144 6 1 0 2.433854 0.260127 0.150620 7 1 0 1.118102 2.177220 -0.584493 8 1 0 -1.334155 2.052054 -0.584178 9 1 0 -1.282690 0.020056 1.455415 10 1 0 1.274376 0.150935 1.455240 11 6 0 -0.718018 -1.253679 -0.206551 12 1 0 -1.066489 -1.380716 -1.223858 13 1 0 -1.047252 -2.116819 0.359776 14 6 0 0.841919 -1.174237 -0.206153 15 1 0 1.256823 -1.999039 0.361023 16 1 0 1.202038 -1.266013 -1.223195 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6669843 4.5679395 2.6343679 Standard basis: 3-21G (6D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 S 3 bf 1 - 1 -2.622548131996 0.044845530381 0.705531991652 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C1 Shell 2 SP 2 bf 2 - 5 -2.622548131996 0.044845530381 0.705531991652 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C1 Shell 3 SP 1 bf 6 - 9 -2.622548131996 0.044845530381 0.705531991652 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom C2 Shell 4 S 3 bf 10 - 10 2.604487766977 0.311790953757 0.705135183018 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C2 Shell 5 SP 2 bf 11 - 14 2.604487766977 0.311790953757 0.705135183018 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C2 Shell 6 SP 1 bf 15 - 18 2.604487766977 0.311790953757 0.705135183018 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 7 S 3 bf 19 - 19 1.118665407009 2.508526649555 -0.365547068487 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C3 Shell 8 SP 2 bf 20 - 23 1.118665407009 2.508526649555 -0.365547068487 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C3 Shell 9 SP 1 bf 24 - 27 1.118665407009 2.508526649555 -0.365547068487 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom C4 Shell 10 S 3 bf 28 - 28 -1.368422754053 2.381587289379 -0.365219736291 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C4 Shell 11 SP 2 bf 29 - 32 -1.368422754053 2.381587289379 -0.365219736291 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C4 Shell 12 SP 1 bf 33 - 36 -1.368422754053 2.381587289379 -0.365219736291 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H5 Shell 13 S 2 bf 37 - 37 -4.625441651740 0.020647473406 0.285620269374 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H5 Shell 14 S 1 bf 38 - 38 -4.625441651740 0.020647473406 0.285620269374 0.1831915800D+00 0.1000000000D+01 Atom H6 Shell 15 S 2 bf 39 - 39 4.599317478043 0.491568614941 0.284630489634 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H6 Shell 16 S 1 bf 40 - 40 4.599317478043 0.491568614941 0.284630489634 0.1831915800D+00 0.1000000000D+01 Atom H7 Shell 17 S 2 bf 41 - 41 2.112907200454 4.114350414810 -1.104532194201 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H7 Shell 18 S 1 bf 42 - 42 2.112907200454 4.114350414810 -1.104532194201 0.1831915800D+00 0.1000000000D+01 Atom H8 Shell 19 S 2 bf 43 - 43 -2.521187373084 3.877820809434 -1.103936926249 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H8 Shell 20 S 1 bf 44 - 44 -2.521187373084 3.877820809434 -1.103936926249 0.1831915800D+00 0.1000000000D+01 Atom H9 Shell 21 S 2 bf 45 - 45 -2.423933381646 0.037899907830 2.750335976108 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H9 Shell 22 S 1 bf 46 - 46 -2.423933381646 0.037899907830 2.750335976108 0.1831915800D+00 0.1000000000D+01 Atom H10 Shell 23 S 2 bf 47 - 47 2.408222433559 0.285225064636 2.750004659168 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H10 Shell 24 S 1 bf 48 - 48 2.408222433559 0.285225064636 2.750004659168 0.1831915800D+00 0.1000000000D+01 Atom C11 Shell 25 S 3 bf 49 - 49 -1.356856783119 -2.369110193137 -0.390324347673 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C11 Shell 26 SP 2 bf 50 - 53 -1.356856783119 -2.369110193137 -0.390324347673 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C11 Shell 27 SP 1 bf 54 - 57 -1.356856783119 -2.369110193137 -0.390324347673 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H12 Shell 28 S 2 bf 58 - 58 -2.015371279538 -2.609175161887 -2.312756026354 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H12 Shell 29 S 1 bf 59 - 59 -2.015371279538 -2.609175161887 -2.312756026354 0.1831915800D+00 0.1000000000D+01 Atom H13 Shell 30 S 2 bf 60 - 60 -1.979019385238 -4.000207441641 0.679879007406 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H13 Shell 31 S 1 bf 61 - 61 -1.979019385238 -4.000207441641 0.679879007406 0.1831915800D+00 0.1000000000D+01 Atom C14 Shell 32 S 3 bf 62 - 62 1.590996455264 -2.218986335137 -0.389572083313 0.1722560000D+03 0.6176690738D-01 0.2591090000D+02 0.3587940429D+00 0.5533350000D+01 0.7007130837D+00 Atom C14 Shell 33 SP 2 bf 63 - 66 1.590996455264 -2.218986335137 -0.389572083313 0.3664980000D+01 -0.3958951621D+00 0.2364599466D+00 0.7705450000D+00 0.1215834356D+01 0.8606188057D+00 Atom C14 Shell 34 SP 1 bf 67 - 70 1.590996455264 -2.218986335137 -0.389572083313 0.1958570000D+00 0.1000000000D+01 0.1000000000D+01 Atom H15 Shell 35 S 2 bf 71 - 71 2.375051790175 -3.777635345915 0.682234076927 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H15 Shell 36 S 1 bf 72 - 72 2.375051790175 -3.777635345915 0.682234076927 0.1831915800D+00 0.1000000000D+01 Atom H16 Shell 37 S 2 bf 73 - 73 2.271522408521 -2.392417704398 -2.311502965249 0.5447178000D+01 0.1562849787D+00 0.8245472400D+00 0.9046908767D+00 Atom H16 Shell 38 S 1 bf 74 - 74 2.271522408521 -2.392417704398 -2.311502965249 0.1831915800D+00 0.1000000000D+01 There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 237.2186888294 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.55D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\YEAR 3\Transition states\Exercise 1\Ex1TS_IRCfinal.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724606. 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(RHF) = -231.720373545 A.U. after 1 cycles NFock= 1 Conv=0.16D-08 -V/T= 2.0015 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700561. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 1.82D+01 2.56D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 1.34D+00 3.22D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.82D-01 2.09D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 4.95D-03 2.31D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 4.04D-04 5.54D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 3.02D-05 1.02D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 6.27D-07 2.08D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 1.20D-08 2.08D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 5.10D-10 7.18D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 4.60D-11 1.55D-06. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 6.51D-13 1.76D-07. 1 vectors produced by pass 11 Test12= 3.91D-14 3.33D-08 XBig12= 1.04D-14 3.89D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 31 with 3 vectors. 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. 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. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.71D+00 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. Keep R1 ints in memory in canonical form, NReq=4700929. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.52D-02 5.70D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.32D-03 1.25D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.02D-05 9.97D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.11D-07 5.60D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.37D-10 3.18D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.00D-12 3.31D-07. 22 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.52D-14 1.40D-08. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 292 with 51 vectors. Isotropic polarizability for W= 0.000000 53.84 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -11.16102 -11.16049 -11.15955 -11.15923 -11.15818 Alpha occ. eigenvalues -- -11.15816 -1.11906 -1.00394 -0.99629 -0.85214 Alpha occ. eigenvalues -- -0.80912 -0.69125 -0.67495 -0.64441 -0.55491 Alpha occ. eigenvalues -- -0.55484 -0.54960 -0.52515 -0.52290 -0.45406 Alpha occ. eigenvalues -- -0.44654 -0.42764 -0.34231 Alpha virt. eigenvalues -- 0.19182 0.25899 0.28595 0.30457 0.32633 Alpha virt. eigenvalues -- 0.33778 0.35526 0.36877 0.38426 0.39925 Alpha virt. eigenvalues -- 0.40013 0.41576 0.43932 0.44319 0.52083 Alpha virt. eigenvalues -- 0.59193 0.64465 0.87880 0.91673 0.95206 Alpha virt. eigenvalues -- 1.00811 1.03918 1.04324 1.04801 1.06106 Alpha virt. eigenvalues -- 1.06966 1.09314 1.12129 1.16742 1.18910 Alpha virt. eigenvalues -- 1.22605 1.27134 1.30849 1.31832 1.32911 Alpha virt. eigenvalues -- 1.35480 1.37006 1.38694 1.40437 1.41388 Alpha virt. eigenvalues -- 1.45077 1.47563 1.49522 1.64168 1.72864 Alpha virt. eigenvalues -- 1.83328 2.02447 2.19969 2.28583 2.50117 Alpha virt. eigenvalues -- 2.87046 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -11.16102 -11.16049 -11.15955 -11.15923 -11.15818 1 1 C 1S -0.69753 0.69330 -0.01525 0.07021 0.06272 2 2S -0.07656 0.07226 -0.00018 0.00600 0.00506 3 2PX -0.00129 -0.00030 -0.00038 -0.00025 -0.00057 4 2PY 0.00005 0.00002 0.00108 0.00008 -0.00045 5 2PZ -0.00017 -0.00024 0.00020 -0.00006 0.00024 6 3S 0.07769 -0.06209 -0.01208 0.00316 0.00512 7 3PX 0.01186 -0.00181 -0.00402 0.00247 0.00401 8 3PY 0.00073 0.00031 0.00843 -0.00862 0.00427 9 3PZ -0.00402 0.00347 0.00310 -0.00171 -0.00223 10 2 C 1S 0.69999 0.69082 0.01615 0.06999 0.06219 11 2S 0.07682 0.07199 0.00026 0.00599 0.00494 12 2PX -0.00128 0.00030 -0.00027 0.00024 0.00058 13 2PY -0.00018 0.00005 -0.00111 0.00011 -0.00034 14 2PZ 0.00017 -0.00024 -0.00020 -0.00006 0.00022 15 3S -0.07791 -0.06182 0.01208 0.00307 0.00628 16 3PX 0.01188 0.00174 -0.00316 -0.00155 -0.00495 17 3PY 0.00049 0.00050 -0.00885 -0.00876 0.00414 18 3PZ 0.00402 0.00345 -0.00311 -0.00168 -0.00235 19 3 C 1S 0.00912 -0.04351 -0.09593 -0.17440 0.69724 20 2S -0.00011 -0.00566 -0.01120 -0.01796 0.06650 21 2PX -0.00062 0.00036 -0.00012 -0.00016 0.00118 22 2PY -0.00039 0.00012 0.00092 0.00103 -0.00021 23 2PZ 0.00021 -0.00015 -0.00025 -0.00005 0.00009 24 3S 0.01916 0.01481 0.01274 0.01089 -0.03476 25 3PX 0.00632 0.00387 -0.00253 0.00159 -0.00341 26 3PY -0.01478 -0.00649 -0.00432 -0.00278 0.00260 27 3PZ 0.00626 0.00287 0.00174 0.00090 -0.00122 28 4 C 1S -0.00930 -0.04348 0.09501 -0.17496 0.65031 29 2S 0.00008 -0.00566 0.01110 -0.01803 0.06157 30 2PX -0.00066 -0.00037 -0.00002 0.00005 -0.00129 31 2PY 0.00033 0.00008 -0.00092 0.00105 -0.00026 32 2PZ -0.00021 -0.00015 0.00025 -0.00006 0.00005 33 3S -0.01910 0.01488 -0.01268 0.01095 -0.02915 34 3PX 0.00477 -0.00320 -0.00297 -0.00129 0.00471 35 3PY 0.01532 -0.00691 0.00402 -0.00295 0.00211 36 3PZ -0.00625 0.00289 -0.00173 0.00091 -0.00080 37 5 H 1S -0.00072 0.00051 0.00055 -0.00058 -0.00050 38 2S -0.00767 0.01109 0.00013 0.00182 0.00253 39 6 H 1S 0.00072 0.00051 -0.00056 -0.00058 -0.00052 40 2S 0.00771 0.01106 -0.00011 0.00182 0.00254 41 7 H 1S -0.00002 -0.00056 0.00028 0.00034 -0.00180 42 2S 0.00182 0.00085 0.00046 -0.00123 0.00855 43 8 H 1S 0.00002 -0.00057 -0.00028 0.00034 -0.00171 44 2S -0.00182 0.00085 -0.00047 -0.00123 0.00837 45 9 H 1S -0.00169 0.00047 0.00096 -0.00053 -0.00106 46 2S -0.01165 0.00915 -0.00105 0.00084 0.00231 47 10 H 1S 0.00169 0.00046 -0.00096 -0.00052 -0.00116 48 2S 0.01168 0.00911 0.00106 0.00083 0.00239 49 11 C 1S 0.01527 -0.08367 -0.68981 0.67486 0.16545 50 2S 0.00388 -0.01018 -0.07529 0.06937 0.01570 51 2PX -0.00026 -0.00063 0.00046 0.00037 -0.00014 52 2PY -0.00067 0.00028 -0.00055 0.00040 -0.00098 53 2PZ -0.00036 -0.00007 -0.00003 -0.00019 0.00039 54 3S -0.02429 0.01845 0.08025 -0.04570 -0.00887 55 3PX 0.00211 -0.00388 0.01080 0.00596 0.00105 56 3PY -0.01178 0.00582 0.00659 -0.00201 0.00262 57 3PZ -0.00434 0.00294 0.00104 0.00016 -0.00131 58 12 H 1S 0.00141 -0.00076 -0.00172 -0.00022 -0.00066 59 2S -0.00048 -0.00059 -0.01049 0.01081 0.00204 60 13 H 1S 0.00100 -0.00068 -0.00136 -0.00045 -0.00016 61 2S -0.00020 -0.00146 -0.00924 0.00963 0.00458 62 14 C 1S -0.01546 -0.08399 0.69474 0.66982 0.17155 63 2S -0.00391 -0.01021 0.07580 0.06881 0.01628 64 2PX -0.00033 0.00060 0.00040 -0.00041 0.00022 65 2PY 0.00064 0.00034 0.00060 0.00035 -0.00103 66 2PZ 0.00036 -0.00008 0.00003 -0.00019 0.00042 67 3S 0.02434 0.01841 -0.08058 -0.04511 -0.00952 68 3PX 0.00091 0.00325 0.01138 -0.00581 -0.00121 69 3PY 0.01195 0.00615 -0.00547 -0.00257 0.00274 70 3PZ 0.00434 0.00293 -0.00104 0.00017 -0.00162 71 15 H 1S -0.00100 -0.00068 0.00136 -0.00046 -0.00011 72 2S 0.00020 -0.00147 0.00932 0.00956 0.00486 73 16 H 1S -0.00142 -0.00075 0.00172 -0.00023 -0.00071 74 2S 0.00048 -0.00060 0.01056 0.01073 0.00204 6 7 8 9 10 O O O O O Eigenvalues -- -11.15816 -1.11906 -1.00394 -0.99629 -0.85214 1 1 C 1S -0.00546 -0.09308 -0.01011 0.13418 -0.11123 2 2S -0.00150 0.09059 0.01101 -0.11999 0.09850 3 2PX 0.00041 0.03540 -0.00212 0.00019 -0.04327 4 2PY 0.00071 0.00761 -0.07052 0.00272 0.01069 5 2PZ -0.00032 -0.01825 -0.00086 0.01304 0.03755 6 3S 0.01720 0.22357 0.02301 -0.39779 0.39334 7 3PX 0.00732 0.00694 -0.00245 -0.01466 -0.00730 8 3PY 0.00542 0.00207 -0.00325 -0.00399 0.00267 9 3PZ -0.00180 -0.00451 0.00012 0.01049 0.01045 10 2 C 1S 0.00963 -0.09307 -0.01006 -0.13420 -0.11122 11 2S 0.00184 0.09058 0.01096 0.12000 0.09849 12 2PX 0.00052 -0.03599 0.00929 0.00046 0.04196 13 2PY -0.00069 0.00396 -0.06994 -0.00271 0.01505 14 2PZ 0.00034 -0.01824 -0.00085 -0.01302 0.03754 15 3S -0.01681 0.22354 0.02288 0.39782 0.39331 16 3PX 0.00752 -0.00712 0.00275 -0.01498 0.00700 17 3PY -0.00437 0.00135 -0.00299 0.00247 0.00340 18 3PZ 0.00164 -0.00450 0.00013 -0.01047 0.01045 19 3 C 1S -0.66842 -0.10648 0.11385 -0.05166 0.05773 20 2S -0.07058 0.11822 -0.11986 0.05567 -0.05984 21 2PX 0.00203 -0.04887 0.08136 0.05833 0.11365 22 2PY 0.00126 -0.03790 -0.01277 -0.03394 -0.06601 23 2PZ -0.00049 0.01306 0.00100 0.01531 0.04435 24 3S 0.08158 0.19712 -0.26303 0.10811 -0.17448 25 3PX -0.02208 -0.01071 0.01337 -0.00640 0.03279 26 3PY -0.01445 -0.00699 0.00581 0.01051 -0.01492 27 3PZ 0.00628 0.00238 -0.00390 -0.00272 0.01479 28 4 C 1S 0.71415 -0.10648 0.11383 0.05169 0.05773 29 2S 0.07492 0.11822 -0.11984 -0.05571 -0.05983 30 2PX 0.00206 0.05247 -0.07966 0.05454 -0.10633 31 2PY -0.00106 -0.03273 -0.02101 0.03970 -0.07724 32 2PZ 0.00050 0.01304 0.00103 -0.01532 0.04437 33 3S -0.08375 0.19713 -0.26297 -0.10817 -0.17447 34 3PX -0.02318 0.01138 -0.01388 -0.00530 -0.03110 35 3PY 0.01230 -0.00587 0.00441 -0.01111 -0.01818 36 3PZ -0.00634 0.00237 -0.00389 0.00272 0.01481 37 5 H 1S -0.00024 0.03633 0.00771 -0.07421 0.08694 38 2S 0.00018 -0.00913 0.00059 -0.01288 0.02961 39 6 H 1S 0.00020 0.03632 0.00769 0.07422 0.08693 40 2S -0.00001 -0.00913 0.00059 0.01287 0.02961 41 7 H 1S 0.00123 0.03986 -0.05768 0.02998 -0.04627 42 2S -0.00236 -0.00269 -0.01094 0.00595 -0.01886 43 8 H 1S -0.00135 0.03986 -0.05767 -0.03000 -0.04626 44 2S 0.00294 -0.00269 -0.01093 -0.00595 -0.01886 45 9 H 1S -0.00160 0.04255 0.00528 -0.06682 0.08553 46 2S 0.00136 -0.00612 0.00323 0.00218 0.03005 47 10 H 1S 0.00153 0.04254 0.00525 0.06683 0.08553 48 2S -0.00120 -0.00612 0.00323 -0.00218 0.03005 49 11 C 1S 0.10111 -0.08204 -0.11744 0.06997 0.06125 50 2S 0.00974 0.08294 0.10950 -0.06660 -0.05394 51 2PX 0.00024 0.01396 0.03100 0.05526 -0.05935 52 2PY -0.00107 0.03054 -0.01154 -0.03112 0.06259 53 2PZ 0.00052 0.00828 0.00016 -0.01221 0.04026 54 3S -0.01048 0.18121 0.31903 -0.18186 -0.21461 55 3PX -0.00192 0.00174 -0.00011 0.00359 -0.01830 56 3PY 0.00370 -0.00071 0.00307 0.00970 0.01729 57 3PZ -0.00463 0.00159 -0.00101 -0.00240 0.01487 58 12 H 1S -0.00080 0.03693 0.06091 -0.04090 -0.05071 59 2S 0.00021 -0.00433 0.00070 -0.00316 -0.01791 60 13 H 1S 0.00070 0.03369 0.06457 -0.03827 -0.04391 61 2S 0.00455 -0.00789 0.00838 0.00039 -0.01310 62 14 C 1S -0.08980 -0.08203 -0.11742 -0.07001 0.06125 63 2S -0.00867 0.08293 0.10949 0.06664 -0.05393 64 2PX 0.00014 -0.01700 -0.02968 0.05180 0.05267 65 2PY 0.00103 0.02895 -0.01465 0.03657 0.06831 66 2PZ -0.00050 0.00826 0.00014 0.01220 0.04025 67 3S 0.00986 0.18118 0.31896 0.18199 -0.21460 68 3PX -0.00162 -0.00165 -0.00019 0.00456 0.01646 69 3PY -0.00369 -0.00087 0.00305 -0.00928 0.01907 70 3PZ 0.00453 0.00160 -0.00102 0.00241 0.01487 71 15 H 1S -0.00071 0.03369 0.06456 0.03830 -0.04390 72 2S -0.00423 -0.00788 0.00838 -0.00040 -0.01309 73 16 H 1S 0.00076 0.03692 0.06091 0.04092 -0.05071 74 2S -0.00007 -0.00433 0.00070 0.00317 -0.01791 11 12 13 14 15 O O O O O Eigenvalues -- -0.80912 -0.69125 -0.67495 -0.64441 -0.55491 1 1 C 1S 0.03345 -0.05919 0.00863 0.00496 0.00801 2 2S -0.02651 0.04912 -0.00617 -0.00427 -0.00782 3 2PX 0.01294 -0.05283 0.15860 0.00601 0.14200 4 2PY -0.11564 -0.04850 0.00660 -0.03864 0.00220 5 2PZ -0.01253 0.10595 0.02514 0.14509 0.17426 6 3S -0.13687 0.25309 -0.03994 -0.01534 -0.03744 7 3PX 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0.36803 -0.05704 0.08970 32 2PZ 0.08225 0.02044 -0.19331 0.04163 0.00566 33 3S -0.24088 0.54817 -0.45750 0.05860 -0.04374 34 3PX 0.21861 0.08075 0.46451 -0.58173 0.99873 35 3PY 0.51148 0.51807 -0.68004 -0.08563 0.24711 36 3PZ -0.16937 0.05288 0.31725 0.08185 -0.16201 37 5 H 1S -0.25288 -0.57843 0.23756 -0.12829 -0.37163 38 2S 0.22823 0.35251 -0.40144 -0.08291 0.79971 39 6 H 1S -0.25465 0.57789 0.23932 0.12922 0.36948 40 2S 0.23023 -0.35148 -0.40280 0.08211 -0.79846 41 7 H 1S 0.48204 -0.34400 -0.25311 -0.19228 0.13360 42 2S -0.58882 0.54081 0.83517 0.33423 -0.34576 43 8 H 1S 0.48087 0.34641 -0.25242 0.19200 -0.13322 44 2S -0.58615 -0.54575 0.83461 -0.33426 0.34750 45 9 H 1S 0.20917 -0.09084 0.51115 -0.16426 -0.44438 46 2S -0.26199 0.02358 -0.52965 0.31831 0.75874 47 10 H 1S 0.20908 0.09006 0.51144 0.16458 0.44437 48 2S -0.26285 -0.02244 -0.52958 -0.31882 -0.75813 49 11 C 1S -0.03533 -0.02719 -0.02290 0.05729 0.01285 50 2S 0.10796 0.06206 0.03210 -0.32233 -0.06463 51 2PX -0.19676 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3PZ 0.29521 -1.00785 0.08375 0.62207 -0.20885 37 5 H 1S -0.70883 -0.33416 -0.00085 -0.31038 -0.02543 38 2S 0.32719 -0.33153 -0.38816 -0.43621 -0.27223 39 6 H 1S -0.70903 0.33418 -0.00087 0.31051 -0.02543 40 2S 0.32948 0.33186 -0.38829 0.43607 -0.27208 41 7 H 1S 0.18826 0.54428 0.20325 -0.45401 0.01117 42 2S 0.62788 0.59800 -0.39318 -0.69572 -0.01185 43 8 H 1S 0.18931 -0.54442 0.20243 0.45413 0.01116 44 2S 0.62660 -0.59748 -0.39421 0.69543 -0.01175 45 9 H 1S 0.09486 0.20295 0.18025 0.31964 -0.10629 46 2S 0.14526 0.03801 -0.26614 0.20773 -0.15751 47 10 H 1S 0.09370 -0.20310 0.18048 -0.31946 -0.10624 48 2S 0.14710 -0.03777 -0.26614 -0.20802 -0.15748 49 11 C 1S 0.02272 0.00020 0.01445 -0.00679 0.00572 50 2S -0.12799 0.01513 -0.46939 0.04321 -1.01812 51 2PX -0.12148 0.01735 0.01905 -0.02087 -0.03252 52 2PY 0.17816 0.08415 0.20136 0.13255 -0.14577 53 2PZ -0.10610 -0.06936 -0.10601 -0.13687 0.05140 54 3S 0.09597 0.09669 0.68557 0.32425 1.36541 55 3PX 0.28918 0.36578 -0.04281 0.33996 -0.18017 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2.28583 2.50117 2.87046 1 1 C 1S -0.00213 -0.05763 0.03535 0.10200 2 2S 0.82624 -1.26985 0.59145 1.30098 3 2PX 0.15210 0.01506 0.08397 0.10109 4 2PY 0.08561 -0.01058 -0.25171 0.02633 5 2PZ -0.10138 0.04537 0.07978 0.05099 6 3S -0.85599 3.21067 -2.09180 -4.20355 7 3PX 0.29229 0.17341 -0.93045 -1.25386 8 3PY -0.23712 -0.23867 -0.43601 0.26800 9 3PZ 0.32307 -0.34989 -0.28643 0.28270 10 2 C 1S 0.00213 -0.05765 -0.03528 -0.10202 11 2S -0.82596 -1.27009 -0.59032 -1.30139 12 2PX 0.15990 -0.01393 0.05790 0.10336 13 2PY -0.06969 -0.01189 0.25897 -0.01582 14 2PZ 0.10129 0.04535 -0.07988 -0.05102 15 3S 0.85573 3.21186 2.08851 4.20451 16 3PX 0.26735 -0.14880 -0.96971 -1.22090 17 3PY 0.26507 -0.25462 0.33939 -0.39423 18 3PZ -0.32313 -0.34950 0.28702 -0.28211 19 3 C 1S -0.00595 0.02058 0.04824 0.03360 20 2S -0.77930 0.14772 1.05338 0.19399 21 2PX 0.08839 -0.04317 0.04327 0.01232 22 2PY 0.18623 0.06983 -0.21098 0.06573 23 2PZ -0.08417 0.00033 0.07448 -0.01988 24 3S 2.44956 -0.83851 -4.15982 -1.90458 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2S 0.30890 60 13 H 1S 0.47575 61 2S 0.31640 62 14 C 1S 1.98928 63 2S 0.34503 64 2PX 0.51906 65 2PY 0.52678 66 2PZ 0.54909 67 3S 1.09924 68 3PX 0.39745 69 3PY 0.43170 70 3PZ 0.54224 71 15 H 1S 0.47575 72 2S 0.31640 73 16 H 1S 0.47536 74 2S 0.30891 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.450126 -0.024726 -0.101341 0.284764 0.392118 0.000022 2 C -0.024726 5.450127 0.284750 -0.101335 0.000022 0.392114 3 C -0.101341 0.284750 5.318563 0.521832 0.003509 -0.040819 4 C 0.284764 -0.101335 0.521832 5.318581 -0.040822 0.003508 5 H 0.392118 0.000022 0.003509 -0.040822 0.496629 0.000002 6 H 0.000022 0.392114 -0.040819 0.003508 0.000002 0.496629 7 H 0.002462 -0.030050 0.405844 -0.039383 -0.000042 -0.002498 8 H -0.030049 0.002463 -0.039385 0.405847 -0.002499 -0.000042 9 H 0.388174 0.001066 -0.001678 -0.051876 -0.025265 -0.000060 10 H 0.001067 0.388180 -0.051886 -0.001681 -0.000060 -0.025268 11 C 0.250469 -0.059043 0.000633 -0.093614 -0.036199 0.002936 12 H -0.046781 0.002590 0.001321 0.000076 -0.002911 -0.000068 13 H -0.041875 0.002742 -0.000219 0.004336 -0.000825 -0.000049 14 C -0.059071 0.250448 -0.093560 0.000648 0.002937 -0.036197 15 H 0.002740 -0.041884 0.004335 -0.000220 -0.000049 -0.000821 16 H 0.002593 -0.046767 0.000081 0.001316 -0.000068 -0.002915 7 8 9 10 11 12 1 C 0.002462 -0.030049 0.388174 0.001067 0.250469 -0.046781 2 C -0.030050 0.002463 0.001066 0.388180 -0.059043 0.002590 3 C 0.405844 -0.039385 -0.001678 -0.051886 0.000633 0.001321 4 C -0.039383 0.405847 -0.051876 -0.001681 -0.093614 0.000076 5 H -0.000042 -0.002499 -0.025265 -0.000060 -0.036199 -0.002911 6 H -0.002498 -0.000042 -0.000060 -0.025268 0.002936 -0.000068 7 H 0.440524 -0.001647 -0.000031 0.001221 -0.000011 -0.000003 8 H -0.001647 0.440522 0.001221 -0.000031 0.001801 -0.000018 9 H -0.000031 0.001221 0.508607 0.002560 -0.046703 0.003137 10 H 0.001221 -0.000031 0.002560 0.508610 -0.001051 0.000005 11 C -0.000011 0.001801 -0.046703 -0.001051 5.447931 0.388765 12 H -0.000003 -0.000018 0.003137 0.000005 0.388765 0.509222 13 H 0.000001 -0.000021 -0.001924 0.000266 0.388512 -0.025786 14 C 0.001801 -0.000011 -0.001057 -0.046706 0.240362 -0.042986 15 H -0.000021 0.000001 0.000268 -0.001929 -0.041955 0.002228 16 H -0.000018 -0.000003 0.000005 0.003136 -0.042981 -0.004530 13 14 15 16 1 C -0.041875 -0.059071 0.002740 0.002593 2 C 0.002742 0.250448 -0.041884 -0.046767 3 C -0.000219 -0.093560 0.004335 0.000081 4 C 0.004336 0.000648 -0.000220 0.001316 5 H -0.000825 0.002937 -0.000049 -0.000068 6 H -0.000049 -0.036197 -0.000821 -0.002915 7 H 0.000001 0.001801 -0.000021 -0.000018 8 H -0.000021 -0.000011 0.000001 -0.000003 9 H -0.001924 -0.001057 0.000268 0.000005 10 H 0.000266 -0.046706 -0.001929 0.003136 11 C 0.388512 0.240362 -0.041955 -0.042981 12 H -0.025786 -0.042986 0.002228 -0.004530 13 H 0.510227 -0.041950 -0.003504 0.002225 14 C -0.041950 5.447910 0.388511 0.388767 15 H -0.003504 0.388511 0.510243 -0.025789 16 H 0.002225 0.388767 -0.025789 0.509212 Mulliken charges: 1 1 C -0.470692 2 C -0.470694 3 C -0.211980 4 C -0.211976 5 H 0.213524 6 H 0.213526 7 H 0.221851 8 H 0.221850 9 H 0.223555 10 H 0.223567 11 C -0.399850 12 H 0.215738 13 H 0.207845 14 C -0.399845 15 H 0.207846 16 H 0.215735 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.033614 2 C -0.033602 3 C 0.009872 4 C 0.009875 11 C 0.023733 14 C 0.023736 APT charges: 1 1 C 0.089110 2 C 0.089109 3 C -0.055623 4 C -0.055637 5 H -0.026523 6 H -0.026521 7 H 0.014229 8 H 0.014234 9 H -0.030817 10 H -0.030823 11 C 0.080160 12 H -0.032553 13 H -0.037977 14 C 0.080170 15 H -0.037981 16 H -0.032555 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.031771 2 C 0.031764 3 C -0.041394 4 C -0.041403 11 C 0.009629 14 C 0.009633 Electronic spatial extent (au): = 546.3749 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0115 Y= -0.2243 Z= 0.0248 Tot= 0.2260 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.3715 YY= -38.8608 ZZ= -39.6639 XY= 0.0761 XZ= 0.0592 YZ= -1.1636 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2606 YY= -0.2288 ZZ= -1.0318 XY= 0.0761 XZ= 0.0592 YZ= -1.1636 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.3245 YYY= 1.1600 ZZZ= 1.4404 XYY= 0.1563 XXY= 2.1071 XXZ= -1.3360 XZZ= 0.1038 YZZ= -2.0103 YYZ= -2.5049 XYZ= 0.0600 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -318.8818 YYYY= -325.7886 ZZZZ= -86.8964 XXXY= -0.0358 XXXZ= 0.4396 YYYX= 0.3957 YYYZ= -12.3939 ZZZX= -0.0872 ZZZY= 1.7354 XXYY= -106.0628 XXZZ= -70.4472 YYZZ= -71.0892 XXYZ= -2.8994 YYXZ= 0.3359 ZZXY= 0.0325 N-N= 2.372186888294D+02 E-N=-1.012992927936D+03 KE= 2.313663115521D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -11.161018 15.884744 2 O -11.160486 15.879130 3 O -11.159552 15.887221 4 O -11.159231 15.873769 5 O -11.158183 15.872694 6 O -11.158163 15.873969 7 O -1.119064 1.346797 8 O -1.003941 1.481377 9 O -0.996290 1.392619 10 O -0.852138 1.373121 11 O -0.809125 1.350817 12 O -0.691247 1.257197 13 O -0.674949 0.909915 14 O -0.644415 0.867834 15 O -0.554910 1.003909 16 O -0.554842 1.206164 17 O -0.549597 1.124903 18 O -0.525153 1.115352 19 O -0.522898 1.146047 20 O -0.454058 1.178350 21 O -0.446543 1.284999 22 O -0.427637 1.280481 23 O -0.342315 1.091749 24 V 0.191824 1.165500 25 V 0.258993 0.909353 26 V 0.285946 0.845513 27 V 0.304573 0.852113 28 V 0.326327 0.993437 29 V 0.337784 0.971086 30 V 0.355263 1.328471 31 V 0.368770 1.385874 32 V 0.384258 1.086624 33 V 0.399251 1.319931 34 V 0.400130 1.075722 35 V 0.415758 1.540147 36 V 0.439316 1.197643 37 V 0.443185 1.217679 38 V 0.520827 1.553544 39 V 0.591933 1.725090 40 V 0.644648 1.691890 41 V 0.878804 1.981541 42 V 0.916725 2.071805 43 V 0.952062 2.080372 44 V 1.008115 2.507452 45 V 1.039185 2.744885 46 V 1.043242 2.945577 47 V 1.048012 2.465584 48 V 1.061059 2.673503 49 V 1.069664 2.738066 50 V 1.093142 2.735441 51 V 1.121288 2.947031 52 V 1.167420 2.627054 53 V 1.189098 2.567796 54 V 1.226048 2.749909 55 V 1.271338 3.233416 56 V 1.308489 2.911369 57 V 1.318321 2.821378 58 V 1.329106 3.234774 59 V 1.354798 3.048916 60 V 1.370056 3.075816 61 V 1.386943 3.012517 62 V 1.404368 2.833927 63 V 1.413879 3.111681 64 V 1.450765 3.190251 65 V 1.475625 3.240356 66 V 1.495221 2.750980 67 V 1.641677 2.710073 68 V 1.728639 3.168984 69 V 1.833279 2.928819 70 V 2.024472 3.319362 71 V 2.199686 3.496210 72 V 2.285826 3.295957 73 V 2.501165 3.668764 74 V 2.870465 3.785351 Total kinetic energy from orbitals= 2.313663115521D+02 Exact polarizability: 65.608 0.618 53.529 0.179 -3.548 42.391 Approx polarizability: 56.883 0.639 44.393 0.183 -3.633 39.773 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 --- -3.2902 -0.0004 0.0003 0.0007 5.2635 10.4658 Low frequencies --- 66.0327 225.8227 456.2600 Diagonal vibrational polarizability: 0.7105399 0.9957685 2.6797891 Diagonal vibrational hyperpolarizability: 0.2377054 6.0997468 -19.9820361 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 -- 66.0314 225.8227 456.2600 Red. masses -- 1.6666 1.8219 2.2251 Frc consts -- 0.0043 0.0547 0.2729 IR Inten -- 0.0158 0.2124 0.1376 Raman Activ -- 0.3276 0.9709 9.9668 Depolar (P) -- 0.7500 0.5616 0.7500 Depolar (U) -- 0.8571 0.7192 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.06 0.10 0.00 0.13 0.06 -0.03 0.01 2 6 0.02 0.03 -0.06 -0.10 -0.01 0.13 0.06 0.04 -0.01 3 6 -0.02 0.00 -0.05 0.00 -0.03 -0.07 0.01 0.09 0.17 4 6 -0.02 0.00 0.05 0.00 -0.03 -0.07 0.02 -0.09 -0.17 5 1 0.00 -0.01 0.15 0.05 0.00 0.40 0.00 0.01 0.33 6 1 0.00 0.01 -0.15 -0.05 0.00 0.40 0.00 -0.01 -0.33 7 1 -0.05 0.00 -0.10 0.04 -0.13 -0.24 -0.01 0.19 0.34 8 1 -0.05 0.00 0.10 -0.03 -0.14 -0.23 0.01 -0.19 -0.34 9 1 0.13 -0.11 0.05 0.39 0.00 0.10 0.40 0.05 -0.03 10 1 0.12 0.13 -0.05 -0.39 -0.04 0.10 0.40 -0.01 0.02 11 6 -0.01 0.06 -0.14 0.00 0.03 -0.06 -0.09 -0.04 -0.02 12 1 0.14 0.36 -0.23 -0.04 0.18 -0.06 -0.09 -0.03 -0.02 13 1 -0.16 -0.06 -0.41 -0.01 -0.03 -0.15 -0.08 -0.05 -0.02 14 6 0.00 -0.06 0.14 0.00 0.03 -0.06 -0.10 0.03 0.02 15 1 -0.17 0.05 0.41 0.01 -0.03 -0.15 -0.09 0.04 0.02 16 1 0.18 -0.34 0.23 0.02 0.18 -0.06 -0.09 0.02 0.02 4 5 6 A A A Frequencies -- 483.1689 578.1390 759.8346 Red. masses -- 2.5229 3.9378 1.7473 Frc consts -- 0.3470 0.7755 0.5944 IR Inten -- 2.7580 0.0011 0.6944 Raman Activ -- 2.8015 1.8635 0.6917 Depolar (P) -- 0.7421 0.7500 0.7500 Depolar (U) -- 0.8519 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 -0.06 0.02 -0.15 -0.04 0.04 0.03 -0.09 2 6 -0.16 -0.02 -0.06 0.00 0.15 0.04 0.04 -0.02 0.09 3 6 -0.01 0.14 0.01 0.16 0.09 -0.15 -0.06 -0.12 -0.04 4 6 0.00 0.15 0.01 0.17 -0.07 0.15 -0.07 0.11 0.04 5 1 0.12 -0.02 0.14 0.03 0.14 -0.12 -0.03 0.00 0.28 6 1 -0.12 -0.03 0.14 0.04 -0.14 0.12 -0.03 -0.01 -0.28 7 1 0.07 0.22 0.28 0.05 0.09 -0.28 0.02 -0.20 -0.13 8 1 -0.10 0.21 0.28 0.06 -0.09 0.28 -0.01 0.20 0.13 9 1 0.34 -0.01 -0.08 -0.08 -0.35 -0.03 0.39 -0.11 -0.12 10 1 -0.34 -0.04 -0.08 -0.12 0.34 0.03 0.37 0.14 0.12 11 6 0.03 -0.12 0.00 -0.15 -0.17 -0.05 -0.01 -0.03 -0.07 12 1 -0.05 -0.31 0.05 -0.11 -0.26 -0.05 0.02 -0.32 -0.04 13 1 0.00 0.02 0.21 -0.05 -0.16 0.01 0.01 0.12 0.18 14 6 -0.01 -0.13 0.00 -0.17 0.15 0.05 -0.01 0.03 0.07 15 1 0.00 0.02 0.21 -0.07 0.16 -0.01 0.03 -0.12 -0.18 16 1 0.08 -0.30 0.05 -0.14 0.25 0.06 -0.01 0.32 0.04 7 8 9 A A A Frequencies -- 795.3639 828.4683 847.1355 Red. masses -- 1.4814 1.5439 2.1797 Frc consts -- 0.5522 0.6243 0.9216 IR Inten -- 40.6327 11.3059 3.8925 Raman Activ -- 6.0108 2.6636 20.6831 Depolar (P) -- 0.2392 0.3777 0.1133 Depolar (U) -- 0.3861 0.5483 0.2036 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.04 0.02 0.09 -0.03 0.01 -0.09 0.03 0.05 2 6 0.02 0.04 0.02 -0.09 -0.04 0.01 0.09 0.04 0.05 3 6 0.00 0.07 0.07 -0.01 0.06 0.00 0.01 0.07 -0.06 4 6 0.00 0.07 0.07 0.00 0.06 0.00 -0.01 0.07 -0.06 5 1 -0.02 0.09 -0.04 0.16 -0.13 -0.31 -0.11 0.09 0.11 6 1 0.01 0.09 -0.04 -0.14 -0.14 -0.31 0.10 0.10 0.11 7 1 0.01 -0.23 -0.58 0.09 -0.09 -0.18 0.00 0.19 0.16 8 1 0.01 -0.23 -0.58 -0.08 -0.09 -0.18 -0.02 0.19 0.16 9 1 -0.09 -0.11 0.02 -0.23 0.03 0.03 -0.03 0.14 0.05 10 1 0.10 -0.10 0.02 0.23 0.05 0.03 0.02 0.14 0.05 11 6 -0.02 -0.08 -0.05 0.09 -0.01 0.05 -0.10 -0.14 0.01 12 1 -0.11 -0.19 -0.01 0.21 0.31 -0.03 0.08 0.22 -0.10 13 1 0.02 0.00 0.09 -0.13 -0.12 -0.24 -0.30 -0.28 -0.31 14 6 0.03 -0.07 -0.05 -0.09 -0.02 0.05 0.12 -0.13 0.01 15 1 -0.02 -0.01 0.09 0.14 -0.11 -0.24 0.33 -0.25 -0.31 16 1 0.12 -0.18 -0.01 -0.24 0.29 -0.03 -0.10 0.21 -0.10 10 11 12 A A A Frequencies -- 915.6945 976.3281 1047.5117 Red. masses -- 2.6295 2.9714 1.5934 Frc consts -- 1.2990 1.6688 1.0301 IR Inten -- 2.7469 1.5171 8.4426 Raman Activ -- 0.6083 5.1249 4.3565 Depolar (P) -- 0.7500 0.1759 0.2304 Depolar (U) -- 0.8571 0.2992 0.3745 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.02 -0.10 0.13 0.16 -0.05 0.03 0.03 0.12 2 6 0.15 0.03 0.10 -0.15 0.15 -0.05 -0.03 0.03 0.12 3 6 -0.07 0.09 -0.05 -0.05 -0.16 0.08 -0.01 -0.01 -0.06 4 6 -0.06 -0.10 0.05 0.06 -0.15 0.08 0.01 -0.01 -0.06 5 1 0.18 -0.05 -0.23 0.16 0.41 -0.20 0.11 0.02 -0.27 6 1 0.17 0.07 0.23 -0.20 0.39 -0.20 -0.11 0.01 -0.27 7 1 -0.29 0.19 -0.14 -0.10 -0.15 0.07 0.05 0.08 0.22 8 1 -0.27 -0.22 0.14 0.11 -0.14 0.07 -0.06 0.08 0.22 9 1 -0.03 -0.06 -0.08 -0.04 0.15 -0.04 -0.33 0.11 0.14 10 1 -0.03 0.06 0.08 0.02 0.15 -0.04 0.32 0.14 0.14 11 6 -0.05 0.15 0.03 -0.09 -0.05 0.00 0.03 -0.03 -0.07 12 1 -0.14 0.03 0.07 -0.03 0.10 -0.04 -0.32 -0.09 0.05 13 1 -0.20 0.30 0.18 -0.32 0.02 -0.04 0.26 -0.02 0.08 14 6 -0.04 -0.15 -0.03 0.09 -0.04 0.00 -0.02 -0.04 -0.07 15 1 -0.17 -0.32 -0.18 0.32 0.05 -0.04 -0.26 -0.05 0.08 16 1 -0.14 -0.04 -0.07 0.02 0.11 -0.04 0.33 -0.06 0.05 13 14 15 A A A Frequencies -- 1078.0309 1102.9484 1112.3036 Red. masses -- 2.1709 2.1791 3.4280 Frc consts -- 1.4864 1.5618 2.4989 IR Inten -- 0.4733 0.0000 0.4697 Raman Activ -- 2.8246 1.7031 9.8986 Depolar (P) -- 0.7500 0.7500 0.7079 Depolar (U) -- 0.8571 0.8571 0.8290 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.13 0.02 0.10 0.12 -0.02 -0.08 0.15 0.00 2 6 -0.06 -0.13 -0.02 0.11 -0.10 0.02 0.07 0.16 0.00 3 6 0.00 0.13 -0.06 -0.08 0.01 0.01 0.00 -0.06 0.03 4 6 0.01 -0.13 0.06 -0.07 -0.02 -0.01 0.01 -0.06 0.03 5 1 -0.10 0.38 0.12 0.13 0.24 -0.17 -0.12 0.03 0.20 6 1 -0.06 -0.39 -0.12 0.16 -0.22 0.17 0.11 0.04 0.20 7 1 -0.18 0.31 0.09 -0.21 -0.03 -0.25 -0.27 0.09 0.00 8 1 -0.15 -0.33 -0.09 -0.21 0.00 0.25 0.26 0.12 0.00 9 1 0.06 -0.04 0.01 -0.09 0.31 0.00 0.18 0.20 -0.02 10 1 0.06 0.04 -0.01 -0.06 -0.32 0.00 -0.20 0.18 -0.02 11 6 0.06 0.01 -0.08 -0.02 -0.15 0.01 0.26 -0.09 -0.03 12 1 0.11 -0.27 -0.06 0.05 0.12 -0.05 0.31 -0.05 -0.05 13 1 0.13 0.13 0.13 -0.02 -0.28 -0.19 0.22 -0.13 -0.12 14 6 0.06 -0.01 0.08 -0.03 0.15 -0.01 -0.25 -0.12 -0.03 15 1 0.14 -0.11 -0.13 -0.05 0.27 0.19 -0.20 -0.15 -0.12 16 1 0.08 0.28 0.06 0.06 -0.11 0.05 -0.31 -0.08 -0.05 16 17 18 A A A Frequencies -- 1145.0639 1221.6081 1298.2308 Red. masses -- 1.4122 2.0382 1.0385 Frc consts -- 1.0910 1.7921 1.0313 IR Inten -- 0.3153 0.0379 0.7542 Raman Activ -- 0.4502 1.0760 1.5401 Depolar (P) -- 0.7500 0.7500 0.5612 Depolar (U) -- 0.8571 0.8571 0.7190 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.03 -0.05 -0.01 -0.12 -0.01 0.01 0.01 2 6 0.06 0.00 -0.03 -0.05 0.00 0.12 0.01 0.01 0.01 3 6 -0.02 -0.09 -0.07 0.02 0.01 -0.11 0.01 0.00 -0.03 4 6 -0.03 0.08 0.07 0.02 -0.01 0.11 -0.01 0.00 -0.03 5 1 0.09 0.00 -0.13 -0.13 0.02 0.26 -0.01 0.39 0.00 6 1 0.09 0.01 0.13 -0.12 -0.04 -0.26 -0.03 0.39 0.00 7 1 -0.02 0.23 0.61 -0.04 0.17 0.17 0.37 -0.15 0.13 8 1 0.00 -0.23 -0.61 -0.02 -0.18 -0.17 -0.36 -0.19 0.13 9 1 -0.12 -0.09 0.04 0.29 0.18 -0.15 -0.02 -0.26 0.01 10 1 -0.13 0.07 -0.04 0.31 -0.15 0.15 0.04 -0.26 0.01 11 6 -0.02 -0.03 -0.02 0.01 -0.01 0.13 0.02 0.01 0.01 12 1 -0.03 -0.03 -0.01 0.12 0.29 0.05 0.26 -0.12 -0.06 13 1 -0.02 -0.01 0.01 -0.09 -0.17 -0.18 0.09 -0.04 -0.03 14 6 -0.02 0.03 0.02 0.01 0.01 -0.13 -0.02 0.01 0.01 15 1 -0.02 0.01 -0.01 -0.11 0.16 0.18 -0.08 -0.05 -0.03 16 1 -0.04 0.03 0.01 0.15 -0.28 -0.05 -0.25 -0.15 -0.06 19 20 21 A A A Frequencies -- 1325.0453 1358.1954 1391.0030 Red. masses -- 1.1239 1.1714 1.2011 Frc consts -- 1.1626 1.2732 1.3693 IR Inten -- 1.7663 1.3578 7.1252 Raman Activ -- 1.5211 20.8792 2.1594 Depolar (P) -- 0.4389 0.5977 0.7500 Depolar (U) -- 0.6101 0.7482 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.05 -0.03 0.05 -0.01 -0.01 0.00 0.00 2 6 0.00 -0.03 -0.05 0.02 0.05 -0.01 -0.01 0.00 0.00 3 6 0.00 0.01 0.03 0.05 -0.01 0.01 0.02 0.02 -0.05 4 6 0.00 0.01 0.03 -0.05 -0.02 0.01 0.02 -0.02 0.05 5 1 -0.03 0.13 0.07 -0.03 -0.32 0.04 -0.01 -0.37 0.01 6 1 0.01 0.14 0.07 0.07 -0.32 0.04 -0.04 0.37 -0.02 7 1 0.19 -0.14 -0.02 0.45 -0.22 0.10 0.02 0.05 0.00 8 1 -0.18 -0.16 -0.02 -0.43 -0.26 0.10 0.02 -0.04 0.00 9 1 0.06 0.39 -0.05 0.02 0.15 -0.01 0.01 0.54 0.00 10 1 -0.10 0.38 -0.05 -0.03 0.15 -0.01 0.06 -0.53 0.00 11 6 -0.02 0.00 0.02 0.02 -0.01 -0.02 0.00 -0.01 -0.08 12 1 -0.18 0.12 0.06 -0.09 0.02 0.01 -0.23 -0.04 0.00 13 1 0.37 -0.23 -0.12 -0.25 0.15 0.07 0.09 0.04 0.05 14 6 0.02 0.00 0.02 -0.02 -0.02 -0.02 0.00 0.01 0.08 15 1 -0.35 -0.27 -0.12 0.24 0.18 0.07 0.09 -0.03 -0.05 16 1 0.16 0.14 0.06 0.09 0.03 0.01 -0.23 0.02 0.00 22 23 24 A A A Frequencies -- 1419.3746 1477.8631 1484.0533 Red. masses -- 1.1876 1.1489 1.2540 Frc consts -- 1.4097 1.4784 1.6273 IR Inten -- 1.0983 0.0473 1.7907 Raman Activ -- 14.8436 13.1380 4.4912 Depolar (P) -- 0.7500 0.7469 0.7500 Depolar (U) -- 0.8571 0.8551 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.02 -0.02 0.04 -0.03 -0.01 0.10 -0.02 2 6 0.00 0.05 0.02 0.01 0.04 -0.03 0.00 -0.10 0.02 3 6 -0.01 -0.03 0.00 0.01 0.00 -0.01 0.01 0.02 0.00 4 6 -0.01 0.03 0.00 -0.01 0.00 -0.01 0.01 -0.02 0.00 5 1 0.00 0.35 0.01 -0.02 0.01 0.00 0.00 -0.35 -0.01 6 1 0.03 -0.35 -0.01 0.02 0.01 0.00 -0.04 0.34 0.01 7 1 -0.04 -0.01 0.01 0.03 0.00 0.02 -0.05 0.04 -0.03 8 1 -0.04 0.00 -0.01 -0.03 0.00 0.02 -0.04 -0.05 0.03 9 1 0.01 0.06 -0.02 0.08 -0.45 -0.05 0.07 -0.40 -0.04 10 1 0.02 -0.06 0.02 -0.04 -0.46 -0.05 0.03 0.41 0.04 11 6 -0.02 0.06 -0.02 0.03 -0.02 0.04 0.01 -0.02 -0.01 12 1 -0.27 0.07 0.06 -0.39 0.31 0.14 -0.32 0.20 0.08 13 1 0.50 -0.17 -0.07 0.06 -0.07 -0.03 0.19 -0.11 -0.03 14 6 -0.01 -0.06 0.02 -0.03 -0.03 0.04 0.00 0.02 0.01 15 1 0.48 0.22 0.07 -0.05 -0.08 -0.03 0.17 0.13 0.03 16 1 -0.26 -0.09 -0.06 0.36 0.35 0.14 -0.30 -0.23 -0.08 25 26 27 A A A Frequencies -- 1507.7104 1516.0096 1546.6888 Red. masses -- 1.2923 1.3579 1.4376 Frc consts -- 1.7307 1.8388 2.0263 IR Inten -- 0.2966 1.7270 0.6426 Raman Activ -- 0.5408 1.4911 0.2328 Depolar (P) -- 0.7500 0.6179 0.7500 Depolar (U) -- 0.8571 0.7638 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.01 -0.02 -0.09 0.00 0.03 0.03 0.00 2 6 0.01 -0.03 -0.01 0.03 -0.09 0.00 0.03 -0.03 0.00 3 6 0.04 -0.03 0.01 -0.01 0.01 0.00 -0.07 0.09 -0.05 4 6 0.04 0.04 -0.01 0.01 0.01 0.00 -0.06 -0.10 0.05 5 1 0.01 -0.26 0.00 -0.04 0.44 0.04 0.05 -0.08 -0.06 6 1 -0.02 0.26 0.00 0.00 0.44 0.04 0.04 0.08 0.06 7 1 -0.27 0.13 -0.06 -0.03 0.02 -0.02 0.56 -0.23 0.12 8 1 -0.25 -0.15 0.06 0.03 0.02 -0.02 0.53 0.28 -0.12 9 1 -0.02 0.01 0.01 0.00 0.18 0.00 0.03 -0.02 -0.01 10 1 -0.02 -0.01 -0.01 -0.02 0.18 0.00 0.03 0.02 0.01 11 6 -0.08 0.05 0.03 0.08 -0.01 -0.02 -0.05 0.02 0.01 12 1 0.40 -0.23 -0.10 -0.22 0.12 0.07 0.18 -0.07 -0.05 13 1 0.28 -0.16 -0.09 -0.34 0.24 0.11 0.20 -0.11 -0.05 14 6 -0.07 -0.06 -0.03 -0.08 -0.02 -0.02 -0.04 -0.03 -0.01 15 1 0.26 0.19 0.09 0.31 0.27 0.11 0.19 0.13 0.05 16 1 0.37 0.26 0.10 0.21 0.14 0.07 0.17 0.09 0.05 28 29 30 A A A Frequencies -- 1649.4711 1655.9236 1662.4724 Red. masses -- 1.0753 1.0835 1.0877 Frc consts -- 1.7238 1.7504 1.7713 IR Inten -- 0.0017 2.3429 8.5025 Raman Activ -- 31.6611 11.7955 12.3154 Depolar (P) -- 0.7500 0.7500 0.6131 Depolar (U) -- 0.8571 0.8571 0.7602 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.03 0.03 0.01 -0.02 -0.04 -0.01 0.04 2 6 -0.03 0.00 -0.03 0.03 -0.01 0.02 0.04 0.00 0.04 3 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 5 1 0.07 0.01 -0.37 -0.05 -0.03 0.32 0.08 0.00 -0.45 6 1 0.07 -0.01 0.37 -0.05 0.02 -0.32 -0.08 -0.01 -0.45 7 1 -0.01 0.00 0.00 0.04 -0.01 0.01 0.01 -0.01 0.00 8 1 -0.01 0.00 0.00 0.03 0.01 -0.01 -0.01 -0.02 0.00 9 1 0.37 0.02 -0.02 -0.32 -0.03 0.02 0.47 0.04 -0.03 10 1 0.37 0.02 0.02 -0.33 0.00 -0.02 -0.47 -0.01 -0.03 11 6 0.02 0.03 0.01 0.03 0.03 0.01 0.00 0.02 0.01 12 1 -0.14 -0.28 0.09 -0.17 -0.32 0.11 -0.07 -0.16 0.05 13 1 -0.15 -0.12 -0.27 -0.15 -0.13 -0.32 -0.08 -0.06 -0.14 14 6 0.02 -0.02 -0.01 0.03 -0.03 -0.01 -0.01 0.02 0.01 15 1 -0.16 0.10 0.27 -0.16 0.12 0.32 0.08 -0.05 -0.14 16 1 -0.16 0.27 -0.09 -0.20 0.30 -0.11 0.09 -0.15 0.05 31 32 33 A A A Frequencies -- 1677.1505 1852.3660 3188.2628 Red. masses -- 1.0881 5.6744 1.0677 Frc consts -- 1.8032 11.4716 6.3943 IR Inten -- 1.4335 0.8027 37.8601 Raman Activ -- 9.3257 18.3802 143.9381 Depolar (P) -- 0.6244 0.1973 0.2204 Depolar (U) -- 0.7687 0.3295 0.3612 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.01 0.05 0.00 0.00 0.01 0.00 -0.05 2 6 0.02 -0.01 0.01 -0.05 0.00 0.00 -0.01 0.00 -0.05 3 6 0.00 0.00 0.00 0.46 -0.03 0.02 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.45 -0.07 0.02 0.00 0.00 0.00 5 1 0.03 0.01 -0.18 0.08 0.26 -0.15 -0.19 0.00 -0.06 6 1 -0.03 0.00 -0.18 -0.10 0.25 -0.15 0.19 0.02 -0.06 7 1 0.00 0.00 0.00 -0.16 0.36 -0.17 -0.01 -0.01 0.00 8 1 0.00 0.00 0.00 0.13 0.38 -0.17 0.01 -0.01 0.00 9 1 0.17 0.03 -0.01 0.03 0.02 0.01 0.07 -0.01 0.66 10 1 -0.18 0.01 -0.01 -0.03 0.01 0.01 -0.07 -0.01 0.67 11 6 -0.03 -0.04 -0.02 -0.01 0.00 0.01 0.00 -0.01 0.01 12 1 0.20 0.39 -0.14 0.00 -0.04 0.01 -0.01 0.00 -0.03 13 1 0.20 0.16 0.39 0.02 -0.04 -0.05 0.03 0.07 -0.05 14 6 0.03 -0.04 -0.02 0.01 0.01 0.01 0.00 -0.01 0.01 15 1 -0.21 0.14 0.39 -0.01 -0.05 -0.05 -0.04 0.07 -0.05 16 1 -0.24 0.37 -0.14 0.00 -0.04 0.01 0.01 0.00 -0.03 34 35 36 A A A Frequencies -- 3189.1153 3210.5758 3227.3877 Red. masses -- 1.0686 1.0595 1.0629 Frc consts -- 6.4033 6.4347 6.5231 IR Inten -- 10.2810 21.8358 46.1693 Raman Activ -- 2.4388 30.7754 141.2382 Depolar (P) -- 0.7497 0.7500 0.1996 Depolar (U) -- 0.8569 0.8571 0.3328 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.05 -0.01 0.00 -0.01 0.02 0.00 0.01 2 6 0.01 0.00 0.05 -0.01 0.00 0.01 -0.02 0.00 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.19 0.00 -0.06 0.08 0.00 0.02 -0.20 -0.01 -0.04 6 1 -0.19 -0.02 0.06 0.08 0.01 -0.02 0.20 0.01 -0.04 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.08 0.00 0.66 0.01 0.00 0.10 -0.01 0.00 -0.10 10 1 0.08 0.01 -0.66 0.01 0.00 -0.10 0.01 0.00 -0.10 11 6 0.00 -0.01 0.01 0.02 0.04 0.01 -0.02 -0.04 -0.01 12 1 -0.02 -0.01 -0.04 -0.14 -0.04 -0.43 0.14 0.04 0.43 13 1 0.04 0.10 -0.07 -0.15 -0.41 0.29 0.14 0.38 -0.27 14 6 0.00 0.01 -0.01 0.03 -0.04 -0.01 0.03 -0.03 -0.01 15 1 0.05 -0.10 0.07 -0.19 0.40 -0.29 -0.18 0.37 -0.27 16 1 -0.02 0.01 0.04 -0.14 0.02 0.43 -0.14 0.02 0.43 37 38 39 A A A Frequencies -- 3239.3555 3250.0360 3251.9303 Red. masses -- 1.0981 1.0902 1.0991 Frc consts -- 6.7891 6.7846 6.8478 IR Inten -- 27.4202 11.4484 44.0012 Raman Activ -- 24.4995 185.7360 31.9701 Depolar (P) -- 0.7500 0.2883 0.7500 Depolar (U) -- 0.8571 0.4476 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.01 -0.05 0.00 -0.02 -0.05 0.00 -0.03 2 6 -0.03 0.00 0.01 0.05 0.00 -0.02 -0.05 0.00 0.03 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.39 0.00 0.09 0.61 0.01 0.13 0.53 0.01 0.11 6 1 0.39 0.03 -0.09 -0.60 -0.06 0.13 0.53 0.05 -0.11 7 1 -0.02 -0.03 0.01 0.03 0.04 -0.02 -0.03 -0.04 0.02 8 1 -0.02 0.02 -0.01 -0.03 0.04 -0.02 -0.03 0.04 -0.02 9 1 -0.01 0.00 -0.01 0.00 0.00 0.13 0.01 0.00 0.21 10 1 -0.01 0.00 0.01 0.00 0.00 0.13 0.01 0.00 -0.21 11 6 0.00 -0.02 0.05 -0.01 -0.02 0.01 0.00 0.01 -0.03 12 1 -0.13 -0.05 -0.38 0.00 0.00 0.01 0.11 0.04 0.33 13 1 0.12 0.33 -0.21 0.09 0.24 -0.16 -0.05 -0.13 0.08 14 6 0.00 0.02 -0.05 0.01 -0.02 0.01 0.00 -0.01 0.03 15 1 0.16 -0.32 0.21 -0.11 0.23 -0.16 -0.06 0.13 -0.08 16 1 -0.14 0.04 0.38 0.00 0.00 0.01 0.11 -0.03 -0.33 40 41 42 A A A Frequencies -- 3271.9915 3336.3185 3365.1960 Red. masses -- 1.1057 1.0847 1.1016 Frc consts -- 6.9747 7.1136 7.3500 IR Inten -- 62.6886 8.0898 33.4787 Raman Activ -- 77.0449 70.7658 140.3979 Depolar (P) -- 0.7261 0.7500 0.1445 Depolar (U) -- 0.8413 0.8571 0.2525 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 2 6 0.01 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 3 6 0.00 0.00 0.00 -0.03 -0.05 0.02 -0.04 -0.05 0.02 4 6 0.00 0.00 0.00 -0.03 0.04 -0.02 0.04 -0.04 0.02 5 1 0.16 0.00 0.03 0.06 0.00 0.01 -0.06 0.00 -0.01 6 1 -0.16 -0.02 0.03 0.06 0.00 -0.01 0.06 0.00 -0.01 7 1 0.01 0.01 -0.01 0.35 0.55 -0.26 0.35 0.55 -0.25 8 1 -0.01 0.01 -0.01 0.40 -0.52 0.26 -0.40 0.51 -0.25 9 1 0.01 0.00 0.13 0.00 0.00 0.01 0.00 0.00 0.00 10 1 -0.01 0.00 0.13 0.00 0.00 -0.01 0.00 0.00 0.00 11 6 0.00 0.02 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.17 0.06 0.51 0.00 0.00 0.01 0.00 0.00 -0.01 13 1 -0.12 -0.32 0.20 0.00 0.00 0.00 0.00 -0.01 0.00 14 6 0.00 0.02 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.15 -0.31 0.21 0.00 0.00 0.00 0.00 -0.01 0.00 16 1 -0.18 0.05 0.51 0.00 0.00 -0.01 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 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 -- 386.70394 395.08869 685.07561 X -0.05167 0.99866 0.00027 Y 0.99865 0.05168 -0.00516 Z 0.00517 0.00000 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22398 0.21923 0.12643 Rotational constants (GHZ): 4.66698 4.56794 2.63437 Zero-point vibrational energy 412660.5 (Joules/Mol) 98.62821 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 95.00 324.91 656.46 695.17 831.81 (Kelvin) 1093.23 1144.35 1191.98 1218.84 1317.48 1404.72 1507.13 1551.04 1586.89 1600.35 1647.49 1757.62 1867.86 1906.44 1954.14 2001.34 2042.16 2126.31 2135.22 2169.26 2181.20 2225.34 2373.22 2382.50 2391.92 2413.04 2665.14 4587.19 4588.42 4619.30 4643.49 4660.70 4676.07 4678.80 4707.66 4800.21 4841.76 Zero-point correction= 0.157174 (Hartree/Particle) Thermal correction to Energy= 0.162618 Thermal correction to Enthalpy= 0.163562 Thermal correction to Gibbs Free Energy= 0.127917 Sum of electronic and zero-point Energies= -231.563199 Sum of electronic and thermal Energies= -231.557755 Sum of electronic and thermal Enthalpies= -231.556811 Sum of electronic and thermal Free Energies= -231.592457 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 102.044 19.671 75.022 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.151 Vibrational 100.267 13.709 9.742 Vibration 1 0.597 1.970 4.268 Vibration 2 0.650 1.802 1.912 Vibration 3 0.814 1.347 0.777 Vibration 4 0.839 1.287 0.702 Vibration 5 0.935 1.079 0.489 Q Log10(Q) Ln(Q) Total Bot 0.145346D-58 -58.837598 -135.478576 Total V=0 0.286616D+14 13.457300 30.986578 Vib (Bot) 0.429391D-71 -71.367147 -164.328930 Vib (Bot) 1 0.312504D+01 0.494856 1.139448 Vib (Bot) 2 0.873763D+00 -0.058606 -0.134946 Vib (Bot) 3 0.373938D+00 -0.427200 -0.983664 Vib (Bot) 4 0.345203D+00 -0.461925 -1.063622 Vib (Bot) 5 0.264065D+00 -0.578290 -1.331561 Vib (V=0) 0.846740D+01 0.927750 2.136224 Vib (V=0) 1 0.366479D+01 0.564049 1.298771 Vib (V=0) 2 0.150671D+01 0.178029 0.409927 Vib (V=0) 3 0.112436D+01 0.050907 0.117217 Vib (V=0) 4 0.110759D+01 0.044379 0.102186 Vib (V=0) 5 0.106545D+01 0.027532 0.063394 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.115812D+06 5.063752 11.659720 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029357 0.000215914 -0.000249009 2 6 0.000029247 -0.000216131 -0.000247807 3 6 -0.000025683 -0.000114993 0.000002174 4 6 -0.000025679 0.000115238 0.000002819 5 1 -0.000020105 -0.000022223 0.000043437 6 1 -0.000020238 0.000022385 0.000043549 7 1 -0.000000249 -0.000016079 -0.000002387 8 1 -0.000000157 0.000016020 -0.000002279 9 1 0.000067879 -0.000032768 0.000076067 10 1 0.000067795 0.000032512 0.000076201 11 6 -0.000153388 0.000206603 0.000129861 12 1 0.000010616 -0.000048371 0.000000922 13 1 0.000092458 -0.000045925 -0.000001514 14 6 -0.000155183 -0.000205650 0.000129491 15 1 0.000093277 0.000045377 -0.000002169 16 1 0.000010051 0.000048093 0.000000644 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249009 RMS 0.000098727 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000210341 RMS 0.000049130 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00024 0.00457 0.01176 0.01687 0.02295 Eigenvalues --- 0.03669 0.03717 0.04578 0.04942 0.04959 Eigenvalues --- 0.05137 0.05875 0.06495 0.07783 0.08040 Eigenvalues --- 0.09053 0.09128 0.09570 0.11873 0.12318 Eigenvalues --- 0.12684 0.13663 0.14115 0.21138 0.23462 Eigenvalues --- 0.23989 0.25806 0.26420 0.28582 0.30596 Eigenvalues --- 0.31519 0.36123 0.36254 0.36550 0.36977 Eigenvalues --- 0.37479 0.37574 0.37710 0.38043 0.39677 Eigenvalues --- 0.39728 0.68659 Angle between quadratic step and forces= 60.45 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00043853 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86002 -0.00002 0.00000 -0.00017 -0.00017 2.85985 R2 2.04658 0.00001 0.00000 0.00007 0.00007 2.04665 R3 2.05444 0.00007 0.00000 0.00024 0.00024 2.05468 R4 2.93770 -0.00012 0.00000 -0.00043 -0.00043 2.93727 R5 2.86001 -0.00002 0.00000 -0.00016 -0.00016 2.85985 R6 2.04658 0.00001 0.00000 0.00007 0.00007 2.04665 R7 2.05444 0.00007 0.00000 0.00024 0.00024 2.05468 R8 2.93775 -0.00012 0.00000 -0.00048 -0.00048 2.93727 R9 2.49033 -0.00021 0.00000 -0.00024 -0.00024 2.49008 R10 2.02812 -0.00001 0.00000 -0.00003 -0.00003 2.02809 R11 2.02812 -0.00001 0.00000 -0.00003 -0.00003 2.02809 R12 2.04622 0.00002 0.00000 0.00010 0.00010 2.04632 R13 2.04766 0.00008 0.00000 0.00024 0.00024 2.04789 R14 2.95167 -0.00019 0.00000 -0.00080 -0.00080 2.95087 R15 2.04766 0.00008 0.00000 0.00024 0.00024 2.04789 R16 2.04622 0.00002 0.00000 0.00010 0.00010 2.04632 A1 1.94119 -0.00004 0.00000 0.00001 0.00001 1.94120 A2 1.91028 0.00002 0.00000 0.00028 0.00028 1.91056 A3 1.92068 0.00011 0.00000 0.00060 0.00060 1.92128 A4 1.87422 -0.00001 0.00000 -0.00063 -0.00063 1.87358 A5 1.91282 0.00000 0.00000 0.00022 0.00022 1.91304 A6 1.90377 -0.00008 0.00000 -0.00052 -0.00052 1.90324 A7 1.94120 -0.00004 0.00000 0.00001 0.00001 1.94120 A8 1.91020 0.00002 0.00000 0.00037 0.00037 1.91056 A9 1.92086 0.00011 0.00000 0.00043 0.00043 1.92128 A10 1.87419 -0.00001 0.00000 -0.00061 -0.00061 1.87358 A11 1.91280 0.00000 0.00000 0.00024 0.00024 1.91304 A12 1.90371 -0.00008 0.00000 -0.00047 -0.00047 1.90324 A13 2.07104 -0.00005 0.00000 -0.00030 -0.00030 2.07074 A14 2.08275 0.00004 0.00000 0.00017 0.00017 2.08292 A15 2.12939 0.00001 0.00000 0.00013 0.00013 2.12952 A16 2.07103 -0.00005 0.00000 -0.00029 -0.00029 2.07074 A17 2.08276 0.00004 0.00000 0.00016 0.00016 2.08292 A18 2.12939 0.00001 0.00000 0.00013 0.00013 2.12952 A19 1.88411 -0.00002 0.00000 -0.00010 -0.00010 1.88401 A20 1.90570 0.00004 0.00000 0.00017 0.00017 1.90588 A21 1.96969 -0.00004 0.00000 -0.00010 -0.00010 1.96959 A22 1.87527 -0.00003 0.00000 -0.00058 -0.00058 1.87469 A23 1.90457 0.00003 0.00000 0.00027 0.00027 1.90484 A24 1.92179 0.00001 0.00000 0.00030 0.00030 1.92209 A25 1.96975 -0.00004 0.00000 -0.00016 -0.00016 1.96959 A26 1.90561 0.00004 0.00000 0.00027 0.00027 1.90588 A27 1.88418 -0.00002 0.00000 -0.00017 -0.00017 1.88401 A28 1.92179 0.00001 0.00000 0.00030 0.00030 1.92209 A29 1.90456 0.00003 0.00000 0.00028 0.00028 1.90484 A30 1.87525 -0.00003 0.00000 -0.00056 -0.00056 1.87469 D1 -2.95881 -0.00003 0.00000 -0.00057 -0.00057 -2.95938 D2 0.17954 -0.00002 0.00000 -0.00057 -0.00057 0.17898 D3 1.25627 -0.00001 0.00000 0.00003 0.00003 1.25630 D4 -1.88856 0.00000 0.00000 0.00003 0.00003 -1.88853 D5 -0.83565 0.00001 0.00000 0.00012 0.00012 -0.83552 D6 2.30270 0.00002 0.00000 0.00013 0.00013 2.30283 D7 -1.32159 0.00000 0.00000 -0.00066 -0.00066 -1.32225 D8 2.92803 0.00002 0.00000 -0.00001 -0.00001 2.92802 D9 0.78471 0.00001 0.00000 -0.00046 -0.00046 0.78426 D10 0.81838 0.00001 0.00000 -0.00011 -0.00011 0.81827 D11 -1.21518 0.00004 0.00000 0.00054 0.00054 -1.21464 D12 2.92468 0.00002 0.00000 0.00010 0.00010 2.92478 D13 2.86573 -0.00005 0.00000 -0.00105 -0.00105 2.86468 D14 0.83216 -0.00002 0.00000 -0.00040 -0.00040 0.83176 D15 -1.31116 -0.00004 0.00000 -0.00085 -0.00085 -1.31200 D16 2.95878 0.00003 0.00000 0.00060 0.00060 2.95938 D17 -0.17971 0.00002 0.00000 0.00074 0.00074 -0.17898 D18 -1.25639 0.00001 0.00000 0.00009 0.00009 -1.25630 D19 1.88831 0.00000 0.00000 0.00022 0.00022 1.88853 D20 0.83552 -0.00001 0.00000 0.00000 0.00000 0.83553 D21 -2.30296 -0.00002 0.00000 0.00014 0.00014 -2.30283 D22 -0.78371 -0.00001 0.00000 -0.00055 -0.00055 -0.78426 D23 -2.92700 -0.00002 0.00000 -0.00103 -0.00103 -2.92803 D24 1.32266 0.00000 0.00000 -0.00041 -0.00041 1.32224 D25 -2.92378 -0.00002 0.00000 -0.00100 -0.00100 -2.92478 D26 1.21612 -0.00004 0.00000 -0.00148 -0.00148 1.21464 D27 -0.81742 -0.00001 0.00000 -0.00086 -0.00086 -0.81828 D28 1.31213 0.00004 0.00000 -0.00013 -0.00013 1.31200 D29 -0.83116 0.00002 0.00000 -0.00061 -0.00061 -0.83177 D30 -2.86469 0.00005 0.00000 0.00001 0.00001 -2.86468 D31 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D32 -3.13839 -0.00001 0.00000 0.00013 0.00013 -3.13826 D33 3.13827 0.00001 0.00000 -0.00001 -0.00001 3.13826 D34 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D35 -0.00070 0.00000 0.00000 0.00070 0.00070 0.00000 D36 2.13354 0.00003 0.00000 0.00116 0.00116 2.13470 D37 -2.09539 0.00002 0.00000 0.00082 0.00082 -2.09457 D38 2.09389 -0.00002 0.00000 0.00069 0.00069 2.09458 D39 -2.05506 0.00001 0.00000 0.00115 0.00115 -2.05391 D40 -0.00081 0.00000 0.00000 0.00081 0.00081 0.00000 D41 -2.13502 -0.00003 0.00000 0.00033 0.00033 -2.13469 D42 -0.00078 0.00000 0.00000 0.00078 0.00078 0.00000 D43 2.05347 -0.00001 0.00000 0.00045 0.00045 2.05392 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.001290 0.001800 YES RMS Displacement 0.000439 0.001200 YES Predicted change in Energy=-5.283476D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.5135 -DE/DX = 0.0 ! ! R2 R(1,5) 1.083 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0872 -DE/DX = 0.0001 ! ! R4 R(1,11) 1.5546 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.5135 -DE/DX = 0.0 ! ! R6 R(2,6) 1.083 -DE/DX = 0.0 ! ! R7 R(2,10) 1.0872 -DE/DX = 0.0001 ! ! R8 R(2,14) 1.5546 -DE/DX = -0.0001 ! ! R9 R(3,4) 1.3178 -DE/DX = -0.0002 ! ! R10 R(3,7) 1.0732 -DE/DX = 0.0 ! ! R11 R(4,8) 1.0732 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0836 -DE/DX = 0.0001 ! ! R14 R(11,14) 1.562 -DE/DX = -0.0002 ! ! R15 R(14,15) 1.0836 -DE/DX = 0.0001 ! ! R16 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(4,1,5) 111.2223 -DE/DX = 0.0 ! ! A2 A(4,1,9) 109.451 -DE/DX = 0.0 ! ! A3 A(4,1,11) 110.0469 -DE/DX = 0.0001 ! ! A4 A(5,1,9) 107.3848 -DE/DX = 0.0 ! ! A5 A(5,1,11) 109.5965 -DE/DX = 0.0 ! ! A6 A(9,1,11) 109.0779 -DE/DX = -0.0001 ! ! A7 A(3,2,6) 111.2224 -DE/DX = 0.0 ! ! A8 A(3,2,10) 109.4461 -DE/DX = 0.0 ! ! A9 A(3,2,14) 110.0569 -DE/DX = 0.0001 ! ! A10 A(6,2,10) 107.3833 -DE/DX = 0.0 ! ! A11 A(6,2,14) 109.5954 -DE/DX = 0.0 ! ! A12 A(10,2,14) 109.0748 -DE/DX = -0.0001 ! ! A13 A(2,3,4) 118.6619 -DE/DX = -0.0001 ! ! A14 A(2,3,7) 119.3326 -DE/DX = 0.0 ! ! A15 A(4,3,7) 122.0053 -DE/DX = 0.0 ! ! A16 A(1,4,3) 118.6612 -DE/DX = -0.0001 ! ! A17 A(1,4,8) 119.3333 -DE/DX = 0.0 ! ! A18 A(3,4,8) 122.0053 -DE/DX = 0.0 ! ! A19 A(1,11,12) 107.9517 -DE/DX = 0.0 ! ! A20 A(1,11,13) 109.1887 -DE/DX = 0.0 ! ! A21 A(1,11,14) 112.8549 -DE/DX = 0.0 ! ! A22 A(12,11,13) 107.4452 -DE/DX = 0.0 ! ! A23 A(12,11,14) 109.1238 -DE/DX = 0.0 ! ! A24 A(13,11,14) 110.1103 -DE/DX = 0.0 ! ! A25 A(2,14,11) 112.8582 -DE/DX = 0.0 ! ! A26 A(2,14,15) 109.1833 -DE/DX = 0.0 ! ! A27 A(2,14,16) 107.9556 -DE/DX = 0.0 ! ! A28 A(11,14,15) 110.1102 -DE/DX = 0.0 ! ! A29 A(11,14,16) 109.123 -DE/DX = 0.0 ! ! A30 A(15,14,16) 107.4442 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) -169.527 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) 10.2871 -DE/DX = 0.0 ! ! D3 D(9,1,4,3) 71.9792 -DE/DX = 0.0 ! ! D4 D(9,1,4,8) -108.2067 -DE/DX = 0.0 ! ! D5 D(11,1,4,3) -47.8792 -DE/DX = 0.0 ! ! D6 D(11,1,4,8) 131.9349 -DE/DX = 0.0 ! ! D7 D(4,1,11,12) -75.7213 -DE/DX = 0.0 ! ! D8 D(4,1,11,13) 167.764 -DE/DX = 0.0 ! ! D9 D(4,1,11,14) 44.9607 -DE/DX = 0.0 ! ! D10 D(5,1,11,12) 46.8898 -DE/DX = 0.0 ! ! D11 D(5,1,11,13) -69.6249 -DE/DX = 0.0 ! ! D12 D(5,1,11,14) 167.5718 -DE/DX = 0.0 ! ! D13 D(9,1,11,12) 164.1942 -DE/DX = 0.0 ! ! D14 D(9,1,11,13) 47.6795 -DE/DX = 0.0 ! ! D15 D(9,1,11,14) -75.1238 -DE/DX = 0.0 ! ! D16 D(6,2,3,4) 169.5253 -DE/DX = 0.0 ! ! D17 D(6,2,3,7) -10.2967 -DE/DX = 0.0 ! ! D18 D(10,2,3,4) -71.9857 -DE/DX = 0.0 ! ! D19 D(10,2,3,7) 108.1922 -DE/DX = 0.0 ! ! D20 D(14,2,3,4) 47.872 -DE/DX = 0.0 ! ! D21 D(14,2,3,7) -131.95 -DE/DX = 0.0 ! ! D22 D(3,2,14,11) -44.9031 -DE/DX = 0.0 ! ! D23 D(3,2,14,15) -167.7047 -DE/DX = 0.0 ! ! D24 D(3,2,14,16) 75.7826 -DE/DX = 0.0 ! ! D25 D(6,2,14,11) -167.5202 -DE/DX = 0.0 ! ! D26 D(6,2,14,15) 69.6783 -DE/DX = 0.0 ! ! D27 D(6,2,14,16) -46.8345 -DE/DX = 0.0 ! ! D28 D(10,2,14,11) 75.1797 -DE/DX = 0.0 ! ! D29 D(10,2,14,15) -47.6219 -DE/DX = 0.0 ! ! D30 D(10,2,14,16) -164.1346 -DE/DX = 0.0 ! ! D31 D(2,3,4,1) -0.0076 -DE/DX = 0.0 ! ! D32 D(2,3,4,8) -179.8165 -DE/DX = 0.0 ! ! D33 D(7,3,4,1) 179.8095 -DE/DX = 0.0 ! ! D34 D(7,3,4,8) 0.0006 -DE/DX = 0.0 ! ! D35 D(1,11,14,2) -0.0399 -DE/DX = 0.0 ! ! D36 D(1,11,14,15) 122.2431 -DE/DX = 0.0 ! ! D37 D(1,11,14,16) -120.0571 -DE/DX = 0.0 ! ! D38 D(12,11,14,2) 119.9708 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -117.7462 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -0.0464 -DE/DX = 0.0 ! ! D41 D(13,11,14,2) -122.3276 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) -0.0446 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) 117.6552 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-271|Freq|RHF|3-21G|C6H10|LO915|13-Mar-2018| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ex1 TS_final||0,1|C,-0.0952215622,-1.3845918083,0.3709607|C,-0.0894000408, 1.3850351178,0.370880321|C,-1.245169319,0.6615366066,-0.2858463412|C,- 1.2479852128,-0.6562838912,-0.2857380971|H,-0.1216124516,-2.4436875799 ,0.1461999516|H,-0.1112274895,2.4441903658,0.1459129693|H,-2.033518482 2,1.2319978825,-0.738523749|H,-2.038760191,-1.2234459996,-0.7383294445 |H,-0.1686739693,-1.2797097499,1.4505561313|H,-0.1635815188,1.28069912 4,1.4504785037|C,1.2564290214,-0.7836507692,-0.1071322868|H,1.44219412 99,-1.1384907463,-1.1131461168|H,2.0551275939,-1.1581841003,0.52210286 81|C,1.2598957623,0.7783036514,-0.1066455277|H,2.059758109,1.148894816 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IT SEEKS REGIONS HITHERTO UNEXPLORED. -- ABRAHAM LINCOLN Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 13 11:54:27 2018.