Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7392. 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 26-Jan-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\YXZ_EXP_REACTANT.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=f ull ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.66687 1.30365 -0.18015 C -0.66974 1.30219 -0.1801 H 1.23208 2.15916 -0.54255 H -1.23685 2.15646 -0.54245 C -1.40227 0.19304 -0.10158 H -1.35645 0.53975 0.94226 H -2.46616 0.1452 -0.35627 C -0.7761 -1.22097 -0.19052 H -1.13209 -1.69023 -1.11368 H -1.15934 -1.83427 0.63248 C 0.77877 -1.21931 -0.19041 H 1.13521 -1.03808 -1.20985 H 1.16363 -2.20363 0.09827 C 1.40223 -0.14223 0.73189 H 2.46603 -0.02505 0.50033 H 1.35648 -0.49357 1.77418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3366 estimate D2E/DX2 ! ! R2 R(1,3) 1.0875 estimate D2E/DX2 ! ! R3 R(1,14) 1.8609 estimate D2E/DX2 ! ! R4 R(2,4) 1.0875 estimate D2E/DX2 ! ! R5 R(2,5) 1.3315 estimate D2E/DX2 ! ! R6 R(5,6) 1.1009 estimate D2E/DX2 ! ! R7 R(5,7) 1.095 estimate D2E/DX2 ! ! R8 R(5,8) 1.549 estimate D2E/DX2 ! ! R9 R(8,9) 1.0951 estimate D2E/DX2 ! ! R10 R(8,10) 1.0956 estimate D2E/DX2 ! ! R11 R(8,11) 1.5549 estimate D2E/DX2 ! ! R12 R(11,12) 1.0951 estimate D2E/DX2 ! ! R13 R(11,13) 1.0956 estimate D2E/DX2 ! ! R14 R(11,14) 1.549 estimate D2E/DX2 ! ! R15 R(14,15) 1.095 estimate D2E/DX2 ! ! R16 R(14,16) 1.1009 estimate D2E/DX2 ! ! A1 A(2,1,3) 121.3723 estimate D2E/DX2 ! ! A2 A(2,1,14) 113.2214 estimate D2E/DX2 ! ! A3 A(3,1,14) 124.6908 estimate D2E/DX2 ! ! A4 A(1,2,4) 121.3722 estimate D2E/DX2 ! ! A5 A(1,2,5) 123.4393 estimate D2E/DX2 ! ! A6 A(4,2,5) 112.7745 estimate D2E/DX2 ! ! A7 A(2,5,6) 76.7427 estimate D2E/DX2 ! ! A8 A(2,5,7) 123.8618 estimate D2E/DX2 ! ! A9 A(2,5,8) 122.3178 estimate D2E/DX2 ! ! A10 A(6,5,7) 105.947 estimate D2E/DX2 ! ! A11 A(6,5,8) 108.9725 estimate D2E/DX2 ! ! A12 A(7,5,8) 109.8474 estimate D2E/DX2 ! ! A13 A(5,8,9) 107.9489 estimate D2E/DX2 ! ! A14 A(5,8,10) 109.0542 estimate D2E/DX2 ! ! A15 A(5,8,11) 113.7822 estimate D2E/DX2 ! ! A16 A(9,8,10) 106.2405 estimate D2E/DX2 ! ! A17 A(9,8,11) 109.0024 estimate D2E/DX2 ! ! A18 A(10,8,11) 110.5083 estimate D2E/DX2 ! ! A19 A(8,11,12) 109.0024 estimate D2E/DX2 ! ! A20 A(8,11,13) 110.5078 estimate D2E/DX2 ! ! A21 A(8,11,14) 113.7828 estimate D2E/DX2 ! ! A22 A(12,11,13) 106.2395 estimate D2E/DX2 ! ! A23 A(12,11,14) 107.951 estimate D2E/DX2 ! ! A24 A(13,11,14) 109.0529 estimate D2E/DX2 ! ! A25 A(1,14,11) 95.1289 estimate D2E/DX2 ! ! A26 A(1,14,15) 101.368 estimate D2E/DX2 ! ! A27 A(1,14,16) 134.0721 estimate D2E/DX2 ! ! A28 A(11,14,15) 109.8475 estimate D2E/DX2 ! ! A29 A(11,14,16) 108.9709 estimate D2E/DX2 ! ! A30 A(15,14,16) 105.9465 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 0.0 estimate D2E/DX2 ! ! D2 D(3,1,2,5) 161.08 estimate D2E/DX2 ! ! D3 D(14,1,2,4) 170.7413 estimate D2E/DX2 ! ! D4 D(14,1,2,5) -28.1788 estimate D2E/DX2 ! ! D5 D(2,1,14,11) 61.3773 estimate D2E/DX2 ! ! D6 D(2,1,14,15) 172.8311 estimate D2E/DX2 ! ! D7 D(2,1,14,16) -61.3873 estimate D2E/DX2 ! ! D8 D(3,1,14,11) -128.2402 estimate D2E/DX2 ! ! D9 D(3,1,14,15) -16.7864 estimate D2E/DX2 ! ! D10 D(3,1,14,16) 108.9952 estimate D2E/DX2 ! ! D11 D(1,2,5,6) 95.9675 estimate D2E/DX2 ! ! D12 D(1,2,5,7) -163.5557 estimate D2E/DX2 ! ! D13 D(1,2,5,8) -8.285 estimate D2E/DX2 ! ! D14 D(4,2,5,6) -101.5054 estimate D2E/DX2 ! ! D15 D(4,2,5,7) -1.0286 estimate D2E/DX2 ! ! D16 D(4,2,5,8) 154.2422 estimate D2E/DX2 ! ! D17 D(2,5,8,9) -113.5587 estimate D2E/DX2 ! ! D18 D(2,5,8,10) 131.4236 estimate D2E/DX2 ! ! D19 D(2,5,8,11) 7.5576 estimate D2E/DX2 ! ! D20 D(6,5,8,9) 160.4244 estimate D2E/DX2 ! ! D21 D(6,5,8,10) 45.4067 estimate D2E/DX2 ! ! D22 D(6,5,8,11) -78.4592 estimate D2E/DX2 ! ! D23 D(7,5,8,9) 44.7681 estimate D2E/DX2 ! ! D24 D(7,5,8,10) -70.2496 estimate D2E/DX2 ! ! D25 D(7,5,8,11) 165.8844 estimate D2E/DX2 ! ! D26 D(5,8,11,12) -83.5394 estimate D2E/DX2 ! ! D27 D(5,8,11,13) 160.0633 estimate D2E/DX2 ! ! D28 D(5,8,11,14) 36.99 estimate D2E/DX2 ! ! D29 D(9,8,11,12) 36.9869 estimate D2E/DX2 ! ! D30 D(9,8,11,13) -79.4104 estimate D2E/DX2 ! ! D31 D(9,8,11,14) 157.5163 estimate D2E/DX2 ! ! D32 D(10,8,11,12) 153.3858 estimate D2E/DX2 ! ! D33 D(10,8,11,13) 36.9884 estimate D2E/DX2 ! ! D34 D(10,8,11,14) -86.0848 estimate D2E/DX2 ! ! D35 D(8,11,14,1) -61.8201 estimate D2E/DX2 ! ! D36 D(8,11,14,15) -165.8718 estimate D2E/DX2 ! ! D37 D(8,11,14,16) 78.4732 estimate D2E/DX2 ! ! D38 D(12,11,14,1) 59.2981 estimate D2E/DX2 ! ! D39 D(12,11,14,15) -44.7537 estimate D2E/DX2 ! ! D40 D(12,11,14,16) -160.4086 estimate D2E/DX2 ! ! D41 D(13,11,14,1) 174.3152 estimate D2E/DX2 ! ! D42 D(13,11,14,15) 70.2634 estimate D2E/DX2 ! ! D43 D(13,11,14,16) -45.3915 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 0.666870 1.303645 -0.180154 2 6 0 -0.669743 1.302187 -0.180101 3 1 0 1.232080 2.159156 -0.542546 4 1 0 -1.236845 2.156464 -0.542449 5 6 0 -1.402273 0.193041 -0.101579 6 1 0 -1.356454 0.539753 0.942263 7 1 0 -2.466160 0.145198 -0.356272 8 6 0 -0.776101 -1.220972 -0.190519 9 1 0 -1.132095 -1.690233 -1.113677 10 1 0 -1.159341 -1.834267 0.632480 11 6 0 0.778774 -1.219313 -0.190408 12 1 0 1.135214 -1.038075 -1.209851 13 1 0 1.163631 -2.203632 0.098275 14 6 0 1.402229 -0.142231 0.731886 15 1 0 2.466026 -0.025053 0.500328 16 1 0 1.356484 -0.493573 1.774181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336614 0.000000 3 H 1.087515 2.117237 0.000000 4 H 2.117236 1.087515 2.468926 0.000000 5 C 2.349674 1.331530 3.316606 2.019100 0.000000 6 H 2.436635 1.520717 3.395237 2.198279 1.100870 7 H 3.344980 2.144009 4.215175 2.364544 1.094994 8 C 2.907914 2.525421 3.947402 3.426837 1.549011 9 H 3.615390 3.168582 4.553384 3.890290 2.155008 10 H 3.720472 3.276788 4.800730 4.160817 2.169755 11 C 2.525459 2.907967 3.426885 3.947470 2.599924 12 H 2.600629 3.129709 3.267563 4.034497 3.030306 13 H 3.553208 3.966046 4.410131 5.018292 3.516796 14 C 1.860948 2.685355 2.636192 3.724599 2.944878 15 H 2.337831 3.472405 2.716795 4.422403 3.920917 16 H 2.743171 3.339097 3.524156 4.372051 3.405974 6 7 8 9 10 6 H 0.000000 7 H 1.753087 0.000000 8 C 2.172592 2.179494 0.000000 9 H 3.041392 2.392112 1.095061 0.000000 10 H 2.402247 2.569764 1.095596 1.752299 0.000000 11 C 2.989390 3.524060 1.554876 2.173847 2.193536 12 H 3.650965 3.885694 2.173847 2.361196 3.048456 13 H 3.819595 4.347298 2.193532 2.646273 2.412054 14 C 2.849507 4.028788 2.599930 3.496457 3.071564 15 H 3.889172 5.008912 3.524043 4.280690 4.053887 16 H 3.019915 4.422609 2.989494 3.995591 3.070882 11 12 13 14 15 11 C 0.000000 12 H 1.095061 0.000000 13 H 1.095599 1.752291 0.000000 14 C 1.549009 2.155035 2.169739 0.000000 15 H 2.179493 2.392067 2.569842 1.094994 0.000000 16 H 2.172569 3.041363 2.402115 1.100869 1.753081 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 0.381300 -1.418971 -0.265415 2 6 0 1.381057 -0.567200 -0.017406 3 1 0 0.565529 -2.394130 -0.710177 4 1 0 2.412231 -0.820782 -0.252067 5 6 0 1.202193 0.738198 0.174726 6 1 0 1.230955 0.333978 1.198295 7 1 0 2.007023 1.478720 0.120983 8 6 0 -0.164755 1.429489 -0.055502 9 1 0 -0.058876 2.112017 -0.905268 10 1 0 -0.399858 2.055162 0.812595 11 6 0 -1.327818 0.438638 -0.343841 12 1 0 -1.321053 0.180876 -1.408112 13 1 0 -2.295077 0.915342 -0.150193 14 6 0 -1.241859 -0.878445 0.466919 15 1 0 -1.927142 -1.620579 0.044265 16 1 0 -1.594442 -0.690858 1.492789 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8052001 4.1979791 2.5343392 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.720552598575 -2.681466753572 -0.501561729946 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.609819105508 -1.071852486133 -0.032891830924 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H3 Shell 3 S 6 bf 9 - 9 1.068695049024 -4.524250867936 -1.342040172830 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H4 Shell 4 S 6 bf 10 - 10 4.558455753695 -1.551052990168 -0.476338092869 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 11 - 14 2.271815962946 1.394992759717 0.330183754879 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 15 - 15 2.326168736112 0.631127277575 2.264448925324 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 16 - 16 3.792724719220 2.794375248442 0.228625130394 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 -0.311342253556 2.701342350295 -0.104882891968 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -0.111260218819 3.991134323429 -1.710708058735 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -0.755621494223 3.883692995047 1.535581492296 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 -2.509211583030 0.828905504353 -0.649764940695 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 -2.496428134370 0.341806896461 -2.660945792191 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 -4.337067258482 1.729746080814 -0.283823302846 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 -2.346773450617 -1.660020810407 0.882348997587 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 -3.641771387195 -3.062450867109 0.083649094929 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 -3.013058043915 -1.305531482075 2.820962622921 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.0625908941 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.146634895919 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 1.0070 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.10861 -0.97757 -0.90978 -0.80890 -0.74039 Alpha occ. eigenvalues -- -0.63457 -0.61846 -0.57784 -0.52216 -0.49977 Alpha occ. eigenvalues -- -0.49446 -0.47086 -0.45391 -0.42643 -0.41326 Alpha occ. eigenvalues -- -0.37641 -0.31564 Alpha virt. eigenvalues -- 0.05188 0.09110 0.15047 0.15744 0.17188 Alpha virt. eigenvalues -- 0.17765 0.20291 0.21224 0.21843 0.22616 Alpha virt. eigenvalues -- 0.23120 0.23506 0.23867 0.24314 0.24345 Alpha virt. eigenvalues -- 0.24820 0.24872 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.10861 -0.97757 -0.90978 -0.80890 -0.74039 1 1 C 1S 0.25356 -0.07454 0.43714 -0.36370 -0.24977 2 1PX 0.08253 -0.14521 0.06172 -0.17989 0.10210 3 1PY 0.12700 -0.02345 0.02778 0.02942 0.08270 4 1PZ 0.03842 -0.00550 0.01765 0.05170 -0.01881 5 2 C 1S 0.49589 -0.30873 0.24142 -0.09819 0.17282 6 1PX -0.07545 -0.03924 -0.09728 0.13022 0.16908 7 1PY 0.12324 -0.03062 -0.23600 0.30713 0.08805 8 1PZ 0.03099 -0.01307 -0.06312 0.12211 0.00109 9 3 H 1S 0.06856 -0.03175 0.19691 -0.21221 -0.15597 10 4 H 1S 0.17346 -0.14929 0.09953 -0.03473 0.15543 11 5 C 1S 0.51129 -0.15286 -0.29168 0.24754 -0.06464 12 1PX -0.03136 -0.13110 0.04724 0.16665 0.14646 13 1PY -0.13913 0.14348 -0.17603 -0.05137 -0.21777 14 1PZ 0.01729 -0.02463 -0.02285 0.09151 -0.01699 15 6 H 1S 0.27515 -0.10936 -0.09920 0.16671 0.00218 16 7 H 1S 0.17665 -0.06433 -0.17266 0.15039 -0.05633 17 8 C 1S 0.29686 0.33366 -0.38177 -0.32263 -0.20424 18 1PX 0.06069 -0.14059 -0.09702 0.09532 -0.20594 19 1PY -0.08362 -0.03380 -0.06637 -0.08330 -0.12043 20 1PZ 0.01486 -0.02787 -0.01881 0.05618 -0.09375 21 9 H 1S 0.11155 0.14863 -0.19358 -0.19658 -0.10646 22 10 H 1S 0.11683 0.14965 -0.19180 -0.16066 -0.15330 23 11 C 1S 0.20922 0.53651 0.10375 -0.01680 0.40874 24 1PX 0.07045 0.00839 -0.07667 -0.10645 -0.13620 25 1PY 0.00050 -0.00392 -0.17487 -0.20422 0.09855 26 1PZ 0.02329 0.03291 0.02064 0.07341 -0.14797 27 12 H 1S 0.08970 0.23105 0.06104 -0.02399 0.25378 28 13 H 1S 0.07215 0.24806 0.04585 0.00216 0.26938 29 14 C 1S 0.14697 0.35122 0.35358 0.37130 -0.32829 30 1PX 0.04023 -0.05916 -0.00285 -0.13953 -0.01344 31 1PY 0.04768 0.11132 -0.01448 -0.00124 0.18119 32 1PZ -0.03039 -0.06040 -0.04328 0.04403 -0.10293 33 15 H 1S 0.04955 0.15845 0.18306 0.21249 -0.20384 34 16 H 1S 0.05715 0.15568 0.14545 0.21872 -0.19850 6 7 8 9 10 O O O O O Eigenvalues -- -0.63457 -0.61846 -0.57784 -0.52216 -0.49977 1 1 C 1S -0.23954 0.11980 0.11548 -0.00584 0.00995 2 1PX 0.16277 -0.00894 0.05425 0.18928 -0.22392 3 1PY 0.04198 -0.32554 -0.23338 0.14666 -0.32523 4 1PZ 0.03327 -0.17483 0.02160 -0.07211 -0.17137 5 2 C 1S 0.25698 -0.07021 -0.10547 -0.00744 -0.05818 6 1PX 0.36170 0.30170 0.00396 -0.08674 0.34237 7 1PY -0.11500 -0.07880 -0.11524 -0.14406 0.20249 8 1PZ -0.06288 -0.12898 0.21088 -0.25790 -0.05471 9 3 H 1S -0.14541 0.29844 0.20274 -0.06299 0.25932 10 4 H 1S 0.36949 0.18890 -0.06277 0.00604 0.18545 11 5 C 1S -0.20477 0.13066 0.00377 0.11880 -0.00970 12 1PX 0.09788 0.32152 0.07662 -0.03362 0.00381 13 1PY -0.08704 0.33593 0.05101 0.32571 -0.13497 14 1PZ -0.06848 -0.09262 0.41348 -0.27307 -0.06936 15 6 H 1S -0.10471 -0.07168 0.27218 -0.21460 -0.03528 16 7 H 1S -0.08763 0.36695 0.04067 0.21935 -0.07240 17 8 C 1S 0.16115 -0.06286 -0.06134 -0.05394 0.08054 18 1PX -0.15797 0.09820 -0.16021 0.17932 -0.20112 19 1PY 0.24189 0.16483 0.04171 -0.22936 -0.31230 20 1PZ 0.03600 -0.11865 0.39460 0.06100 0.02786 21 9 H 1S 0.14676 0.10886 -0.23412 -0.15210 -0.13243 22 10 H 1S 0.21031 -0.04256 0.22681 -0.11526 -0.04138 23 11 C 1S -0.11473 0.04646 0.07390 0.07564 0.05556 24 1PX -0.05530 -0.18861 -0.22032 -0.03466 0.44173 25 1PY 0.13097 -0.02589 0.14702 -0.06524 -0.01087 26 1PZ 0.18492 -0.16906 0.23809 0.28475 0.17540 27 12 H 1S -0.19034 0.13559 -0.14739 -0.14850 -0.08783 28 13 H 1S 0.03643 0.10493 0.24454 0.07930 -0.24384 29 14 C 1S 0.13372 -0.02177 -0.08759 -0.01104 0.04840 30 1PX -0.18856 -0.12133 0.01382 0.02697 0.15890 31 1PY -0.01405 -0.11936 0.12100 0.38956 0.13756 32 1PZ 0.24056 -0.10211 0.10549 0.20690 -0.02262 33 15 H 1S 0.08487 0.12309 -0.13272 -0.27545 -0.10470 34 16 H 1S 0.24252 -0.06251 0.03813 0.16974 -0.00383 11 12 13 14 15 O O O O O Eigenvalues -- -0.49446 -0.47086 -0.45391 -0.42643 -0.41326 1 1 C 1S 0.08159 0.00747 0.13705 -0.00988 -0.02067 2 1PX -0.00189 -0.05902 -0.22490 -0.02348 0.02062 3 1PY -0.17377 -0.03728 0.20173 -0.16574 -0.01987 4 1PZ -0.04522 -0.24707 0.10201 -0.06802 0.14851 5 2 C 1S -0.05492 0.02898 -0.00552 -0.00230 0.00071 6 1PX -0.17042 -0.09278 -0.14374 0.06915 0.06544 7 1PY 0.23897 0.34035 0.12682 0.11506 -0.17190 8 1PZ 0.04379 -0.24680 -0.01468 0.09631 0.15960 9 3 H 1S 0.18030 0.10140 -0.11346 0.14103 -0.04801 10 4 H 1S -0.20831 -0.08169 -0.13050 0.00842 0.06267 11 5 C 1S 0.06599 0.07588 -0.05195 -0.03993 0.00082 12 1PX 0.07059 -0.14061 0.50542 -0.13192 -0.08938 13 1PY -0.20039 -0.22644 -0.05112 -0.17839 0.10464 14 1PZ -0.11389 -0.32718 -0.12168 0.06284 0.11126 15 6 H 1S -0.00311 -0.19153 -0.10109 0.07998 0.08623 16 7 H 1S -0.01972 -0.13641 0.24713 -0.20571 -0.00276 17 8 C 1S -0.03103 0.01673 -0.05587 -0.01904 0.04461 18 1PX -0.10303 0.07096 -0.32825 0.27933 0.03604 19 1PY -0.03869 0.03353 0.29661 0.33732 -0.19151 20 1PZ -0.37019 0.25365 -0.05235 -0.18599 -0.34702 21 9 H 1S 0.17340 -0.12712 0.12289 0.30368 0.15497 22 10 H 1S -0.23835 0.16852 0.12547 -0.02632 -0.31393 23 11 C 1S -0.02604 -0.04024 0.00444 -0.01513 0.02871 24 1PX -0.09913 -0.28159 0.04937 -0.21076 -0.02850 25 1PY 0.38557 0.05251 -0.03343 -0.42977 0.13510 26 1PZ 0.00147 0.20003 0.21704 0.10598 0.43870 27 12 H 1S -0.08026 -0.17550 -0.15017 -0.01251 -0.36547 28 13 H 1S 0.18241 0.21834 -0.01142 0.00220 0.15110 29 14 C 1S -0.02635 -0.06047 0.08184 0.02244 0.00962 30 1PX -0.02332 -0.17832 0.30636 0.04602 -0.07155 31 1PY -0.09562 -0.11397 0.09684 0.43697 -0.04902 32 1PZ 0.43990 -0.23973 -0.15559 -0.04755 -0.33661 33 15 H 1S -0.07953 0.18414 -0.11088 -0.24465 0.17964 34 16 H 1S 0.29181 -0.18556 -0.11648 0.02030 -0.25983 16 17 18 19 20 O O V V V Eigenvalues -- -0.37641 -0.31564 0.05188 0.09110 0.15047 1 1 C 1S 0.09953 -0.06228 0.11556 -0.29083 0.09833 2 1PX -0.41882 0.22490 -0.29175 0.48043 -0.02670 3 1PY 0.00573 -0.32753 0.29152 -0.01892 0.02431 4 1PZ 0.30521 0.50447 -0.51899 -0.37085 0.05950 5 2 C 1S 0.02466 0.08548 0.09624 0.03957 -0.00774 6 1PX 0.23173 -0.05275 0.04299 0.04319 0.07600 7 1PY -0.00074 0.01326 -0.08398 -0.05978 -0.00249 8 1PZ 0.09333 0.49284 0.64929 0.18895 -0.07407 9 3 H 1S -0.08908 0.08690 -0.00575 0.09380 -0.05233 10 4 H 1S 0.21494 -0.11794 0.02279 -0.15828 -0.13390 11 5 C 1S 0.00490 0.02738 -0.08052 -0.00995 -0.18691 12 1PX -0.19529 0.06196 0.01628 0.04430 0.49953 13 1PY 0.07197 -0.04404 0.06529 -0.03578 -0.22839 14 1PZ -0.14494 -0.40114 -0.12264 -0.05647 0.19975 15 6 H 1S -0.10563 -0.25397 -0.11166 -0.01707 -0.12586 16 7 H 1S -0.07475 0.06673 0.05452 -0.00189 -0.08158 17 8 C 1S -0.00618 0.03284 0.03394 -0.00772 0.15301 18 1PX 0.24039 0.01029 0.05925 0.08711 0.59946 19 1PY -0.03148 -0.03540 -0.03921 0.01352 -0.19264 20 1PZ 0.08247 0.09566 0.01338 0.01925 0.13120 21 9 H 1S -0.05842 -0.07576 -0.03078 0.01076 0.08738 22 10 H 1S -0.00717 0.07992 0.00552 0.00756 0.01386 23 11 C 1S -0.02767 0.03660 -0.03489 0.04422 0.10975 24 1PX -0.24656 0.04969 0.00318 0.03675 0.18651 25 1PY 0.13222 -0.09684 0.05548 -0.04295 -0.00412 26 1PZ -0.06919 -0.01114 -0.01697 0.04823 0.11928 27 12 H 1S 0.01173 0.04100 -0.00507 0.00038 0.03921 28 13 H 1S 0.22837 -0.07173 0.00538 0.08754 0.10759 29 14 C 1S 0.07435 -0.03810 -0.08676 0.23452 -0.11335 30 1PX 0.49845 -0.14182 -0.18535 0.56020 -0.07441 31 1PY -0.18277 0.06187 0.07351 -0.24051 -0.09453 32 1PZ 0.09694 -0.03724 0.00486 0.01432 0.08649 33 15 H 1S -0.14582 0.03254 -0.01132 0.03858 0.02326 34 16 H 1S 0.00221 -0.03273 0.07720 -0.10706 0.00311 21 22 23 24 25 V V V V V Eigenvalues -- 0.15744 0.17188 0.17765 0.20291 0.21224 1 1 C 1S -0.01973 0.00478 0.01634 -0.19431 -0.09515 2 1PX 0.06614 0.03932 -0.12844 -0.20761 -0.01550 3 1PY 0.02504 0.07936 -0.06125 -0.24973 -0.03509 4 1PZ 0.03887 0.04720 -0.03666 -0.09166 0.01147 5 2 C 1S 0.04735 0.13954 -0.06720 0.04050 -0.01127 6 1PX -0.00741 -0.11176 -0.01913 -0.21805 -0.17048 7 1PY 0.14328 0.40736 -0.21786 -0.35018 0.03258 8 1PZ 0.01119 0.08242 -0.01808 -0.05404 0.00518 9 3 H 1S 0.06953 0.11246 -0.09538 -0.08254 0.05571 10 4 H 1S 0.01949 0.16591 0.01114 0.07510 0.16961 11 5 C 1S 0.01809 -0.06550 0.09509 0.00842 -0.07146 12 1PX -0.05252 -0.18719 -0.05902 -0.23258 -0.06167 13 1PY 0.13650 0.24925 0.00469 -0.45148 -0.02636 14 1PZ 0.04737 0.35628 -0.35496 0.13253 0.06564 15 6 H 1S -0.05599 -0.39631 0.37170 -0.22547 -0.02754 16 7 H 1S -0.10102 0.08911 -0.11538 0.50017 0.11870 17 8 C 1S -0.21119 -0.07992 -0.22730 -0.08537 -0.07955 18 1PX 0.27764 -0.06936 0.07564 0.05402 0.10159 19 1PY 0.40728 0.14977 0.31423 0.05748 0.03377 20 1PZ 0.05822 0.08607 0.00301 0.13650 -0.34510 21 9 H 1S -0.11551 0.08458 -0.03202 0.14298 -0.25564 22 10 H 1S -0.07162 -0.14981 0.01675 -0.07506 0.34615 23 11 C 1S 0.06907 0.17461 0.27483 0.00623 0.02940 24 1PX 0.32124 0.10370 0.28367 0.04796 0.32147 25 1PY 0.57144 -0.18955 -0.09892 0.10810 -0.19704 26 1PZ -0.07394 0.24529 0.34259 0.04178 -0.22495 27 12 H 1S 0.01435 0.09355 0.13039 0.07016 -0.34069 28 13 H 1S -0.01858 -0.01079 0.00933 -0.02189 0.39724 29 14 C 1S 0.14266 -0.14120 -0.19571 0.02841 -0.05984 30 1PX 0.03005 -0.02210 -0.06979 0.02401 -0.03439 31 1PY 0.33239 -0.25686 -0.27113 0.04813 -0.13690 32 1PZ -0.17371 0.20949 0.22141 0.00389 -0.15134 33 15 H 1S 0.12535 0.00903 0.01984 0.02434 -0.13693 34 16 H 1S 0.00680 -0.06652 -0.04957 -0.03040 0.20909 26 27 28 29 30 V V V V V Eigenvalues -- 0.21843 0.22616 0.23120 0.23506 0.23867 1 1 C 1S -0.13145 -0.13357 0.17098 -0.31070 0.08685 2 1PX -0.03595 0.03915 0.04987 -0.23435 0.16364 3 1PY 0.12071 0.05115 0.10517 0.14966 0.26398 4 1PZ 0.04795 0.02866 0.04581 0.12270 0.11392 5 2 C 1S -0.16418 -0.13982 -0.05927 0.40439 -0.17580 6 1PX -0.30332 -0.27632 0.30400 0.09032 0.24699 7 1PY 0.08113 0.06713 0.00724 -0.01869 0.12863 8 1PZ 0.04293 0.03931 -0.00797 -0.12699 0.00694 9 3 H 1S 0.22927 0.15134 -0.03956 0.42553 0.16007 10 4 H 1S 0.39330 0.33480 -0.20017 -0.36840 -0.05418 11 5 C 1S -0.18624 -0.13047 0.04349 -0.32711 -0.19093 12 1PX 0.08858 0.11024 -0.14931 -0.07179 -0.20147 13 1PY -0.00897 0.05170 -0.05834 0.10553 -0.14821 14 1PZ -0.08324 -0.17782 -0.03669 -0.07021 -0.04692 15 6 H 1S 0.16636 0.22141 -0.00223 0.23306 0.10493 16 7 H 1S 0.05910 -0.04288 0.09600 0.19706 0.31506 17 8 C 1S -0.00360 0.01583 -0.09157 0.11976 -0.19078 18 1PX 0.09767 -0.03227 -0.14456 0.03368 0.08008 19 1PY -0.15236 -0.06293 0.00533 0.03880 -0.11116 20 1PZ -0.13012 0.43040 0.19065 0.03624 -0.10324 21 9 H 1S -0.03212 0.34916 0.20930 -0.08267 0.09267 22 10 H 1S 0.20146 -0.31796 -0.11459 -0.12037 0.24895 23 11 C 1S -0.07738 -0.06940 -0.15961 -0.00888 0.03246 24 1PX -0.06763 0.09157 0.28747 0.01503 -0.09810 25 1PY 0.01817 -0.02011 -0.19390 -0.01697 0.09169 26 1PZ 0.01528 -0.08328 -0.19639 -0.02728 0.20124 27 12 H 1S 0.08015 -0.04511 -0.13541 -0.01883 0.16558 28 13 H 1S -0.00988 0.14666 0.43811 0.03490 -0.17838 29 14 C 1S 0.04488 -0.05824 -0.13176 0.07476 -0.26510 30 1PX 0.06632 0.02487 0.05987 -0.10225 0.12790 31 1PY 0.23665 -0.07503 0.23192 -0.03958 -0.01644 32 1PZ 0.35405 -0.26056 0.21760 0.03527 -0.20165 33 15 H 1S 0.31324 -0.10166 0.35240 -0.12253 0.15799 34 16 H 1S -0.39290 0.28364 -0.12598 -0.09150 0.35599 31 32 33 34 V V V V Eigenvalues -- 0.24314 0.24345 0.24820 0.24872 1 1 C 1S -0.21938 -0.00165 -0.21753 0.02069 2 1PX -0.21380 -0.06682 -0.09618 0.01229 3 1PY -0.11773 -0.30043 0.26735 -0.14753 4 1PZ -0.02261 -0.09539 0.11126 -0.03677 5 2 C 1S 0.30898 0.23119 -0.13630 0.11316 6 1PX -0.11468 -0.15389 0.00037 -0.03910 7 1PY -0.12548 0.08794 -0.27250 0.07484 8 1PZ -0.04776 -0.02929 -0.01633 -0.00494 9 3 H 1S 0.08038 -0.25456 0.38601 -0.13499 10 4 H 1S -0.13218 -0.01723 0.02746 -0.02478 11 5 C 1S 0.15805 -0.21650 0.37581 -0.07605 12 1PX 0.08171 0.04956 0.12073 -0.01236 13 1PY 0.24068 0.12637 -0.13482 0.11572 14 1PZ 0.05808 -0.00905 0.08661 0.00809 15 6 H 1S -0.10408 0.11526 -0.23414 0.03592 16 7 H 1S -0.27383 0.04324 -0.21076 -0.00465 17 8 C 1S -0.37235 0.28489 0.18750 -0.05321 18 1PX -0.03151 0.00699 -0.09164 -0.04878 19 1PY -0.26001 0.09925 0.15241 -0.11441 20 1PZ 0.00917 -0.05821 -0.08433 -0.09315 21 9 H 1S 0.37438 -0.26713 -0.22905 0.01576 22 10 H 1S 0.32893 -0.18310 -0.13412 0.11900 23 11 C 1S 0.05641 -0.01805 -0.15871 -0.51203 24 1PX -0.01269 -0.08338 0.01700 0.16312 25 1PY 0.02159 -0.09452 -0.07598 0.04369 26 1PZ -0.01708 0.03250 0.13462 0.29155 27 12 H 1S -0.06204 0.02120 0.19466 0.56846 28 13 H 1S -0.05863 -0.01916 0.10565 0.34620 29 14 C 1S -0.15639 -0.32930 -0.17938 0.12332 30 1PX 0.11529 0.27367 0.08470 -0.06534 31 1PY 0.07549 0.14942 0.03596 0.02548 32 1PZ -0.02258 -0.03664 -0.06107 -0.12220 33 15 H 1S 0.18850 0.41289 0.14363 -0.14668 34 16 H 1S 0.12599 0.26443 0.16795 -0.01215 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.16120 2 1PX -0.05155 0.94201 3 1PY -0.05831 0.00200 1.04420 4 1PZ -0.03788 0.01745 -0.02723 1.03875 5 2 C 1S 0.31255 0.38584 0.28856 0.18281 1.07272 6 1PX -0.40886 -0.24090 -0.38332 -0.05759 0.05655 7 1PY -0.30947 -0.39020 -0.12353 -0.22149 -0.05431 8 1PZ -0.12892 0.07013 -0.41023 0.82237 0.00593 9 3 H 1S 0.60829 0.06219 -0.71553 -0.27828 -0.02113 10 4 H 1S -0.01403 -0.00392 -0.00100 -0.03731 0.53785 11 5 C 1S 0.00397 -0.00447 0.00761 -0.03203 0.26749 12 1PX 0.00652 0.01164 -0.02007 0.01428 0.05956 13 1PY -0.00330 0.02567 -0.00684 0.03706 -0.46212 14 1PZ 0.00075 -0.04090 0.08417 -0.20181 -0.18076 15 6 H 1S 0.01880 -0.02118 0.06030 -0.12279 0.10815 16 7 H 1S 0.04571 0.05289 0.02445 0.05513 -0.01724 17 8 C 1S -0.02739 0.01575 -0.02939 0.01856 0.00330 18 1PX -0.00959 -0.01879 -0.03076 0.04880 0.00125 19 1PY 0.02995 -0.02396 0.03047 -0.02237 0.00624 20 1PZ -0.00192 -0.00048 -0.00996 0.01926 0.00393 21 9 H 1S 0.00766 -0.01145 0.01462 -0.02249 0.00962 22 10 H 1S 0.00478 0.00220 -0.00054 0.00967 0.02972 23 11 C 1S -0.00635 -0.00099 0.00544 -0.00013 -0.01230 24 1PX -0.00425 0.00975 0.01893 -0.01889 -0.01356 25 1PY 0.00865 -0.00872 -0.00732 0.02030 -0.01198 26 1PZ 0.00163 0.00332 -0.00466 0.00355 -0.00506 27 12 H 1S 0.00041 0.00114 0.00635 -0.01543 0.00229 28 13 H 1S 0.03996 -0.06327 0.01498 0.02786 0.00476 29 14 C 1S 0.17273 -0.33580 0.10428 0.12409 -0.00643 30 1PX 0.39868 -0.65082 0.19486 0.24824 -0.01500 31 1PY -0.13188 0.23639 -0.02389 -0.10074 -0.00105 32 1PZ -0.07872 0.13738 -0.05203 0.01444 -0.00503 33 15 H 1S -0.00817 0.00444 -0.00950 -0.00531 0.01851 34 16 H 1S -0.02363 0.05808 -0.01864 -0.01569 -0.00496 6 7 8 9 10 6 1PX 1.06540 7 1PY -0.01791 1.00073 8 1PZ -0.01301 -0.01880 1.00797 9 3 H 1S 0.02594 0.00875 0.00892 0.85943 10 4 H 1S 0.76150 -0.22728 -0.17972 -0.01052 0.85885 11 5 C 1S -0.08997 0.46247 0.05656 0.04264 -0.00817 12 1PX 0.10237 0.09506 0.02196 0.00613 0.00646 13 1PY 0.10023 -0.56427 -0.14582 -0.05973 0.00506 14 1PZ 0.05250 -0.28680 0.16250 -0.02454 0.01061 15 6 H 1S -0.00741 0.06900 0.20427 0.01288 0.02877 16 7 H 1S -0.00667 -0.01224 -0.03100 -0.01382 -0.02295 17 8 C 1S 0.01328 -0.00253 0.00017 0.01116 0.03819 18 1PX 0.02081 -0.01607 -0.01510 0.00153 0.06827 19 1PY -0.00110 0.01093 0.01503 -0.01213 -0.03688 20 1PZ 0.00375 0.00679 -0.01746 -0.00010 0.01271 21 9 H 1S 0.00003 0.00571 0.02359 0.00098 -0.00189 22 10 H 1S -0.00842 0.04361 -0.00343 0.00310 -0.00741 23 11 C 1S 0.01058 -0.01691 0.02577 0.01116 0.00537 24 1PX 0.00223 -0.01779 0.00188 0.00603 0.00027 25 1PY -0.00325 -0.00729 -0.04200 -0.02127 0.00397 26 1PZ 0.00449 -0.00348 0.00186 0.01119 0.00236 27 12 H 1S -0.00076 0.00063 0.00705 0.00850 0.00020 28 13 H 1S -0.00266 0.00606 -0.02030 -0.01241 0.01544 29 14 C 1S 0.02464 0.00146 0.00636 -0.03378 0.05009 30 1PX 0.04880 0.01857 0.01610 -0.06910 0.10733 31 1PY -0.01810 0.00115 0.00999 0.03365 -0.03688 32 1PZ -0.00622 0.00449 -0.02176 0.01061 -0.01216 33 15 H 1S -0.01493 -0.01841 0.00287 -0.00320 -0.00806 34 16 H 1S -0.01161 0.00687 -0.04163 0.02721 -0.00758 11 12 13 14 15 11 5 C 1S 1.04744 12 1PX 0.02781 1.07433 13 1PY 0.08032 0.03593 1.02453 14 1PZ -0.05080 -0.03966 0.04847 1.21355 15 6 H 1S 0.39065 -0.02797 -0.12853 0.83892 0.79837 16 7 H 1S 0.53874 0.61045 0.53123 -0.11021 0.04520 17 8 C 1S 0.20126 -0.38560 0.15915 -0.09100 0.01136 18 1PX 0.38306 -0.54965 0.28936 -0.13908 0.01801 19 1PY -0.22657 0.35564 -0.08611 0.08207 -0.01187 20 1PZ 0.06122 -0.10257 0.05207 0.05224 -0.00743 21 9 H 1S -0.00689 0.00116 0.00456 0.00473 0.05101 22 10 H 1S -0.00925 0.01440 -0.00274 -0.00514 -0.03257 23 11 C 1S -0.00220 0.01054 0.00833 -0.00737 -0.00093 24 1PX -0.00986 0.02885 -0.00976 0.00224 0.00517 25 1PY 0.00816 0.01257 0.00787 0.01442 0.01330 26 1PZ 0.00230 0.00176 0.00092 -0.00437 -0.00175 27 12 H 1S 0.00062 -0.00209 0.00100 -0.00126 -0.00030 28 13 H 1S 0.03214 -0.05359 0.02321 -0.00866 0.00399 29 14 C 1S -0.02605 0.01416 0.01080 0.00297 0.00072 30 1PX -0.02615 -0.00622 0.03203 0.00890 -0.00105 31 1PY -0.00887 0.02197 -0.02167 0.00283 0.00745 32 1PZ 0.01294 -0.01582 -0.00024 -0.00576 0.00712 33 15 H 1S 0.00914 -0.00477 -0.00176 0.00213 0.00270 34 16 H 1S 0.00362 -0.00242 -0.00660 0.00581 0.01436 16 17 18 19 20 16 7 H 1S 0.84144 17 8 C 1S -0.01300 1.08384 18 1PX -0.00780 -0.02070 0.95569 19 1PY 0.01404 0.04648 0.00869 1.02968 20 1PZ 0.00263 0.00134 -0.02847 -0.00897 1.12790 21 9 H 1S -0.01101 0.51022 0.08116 0.50075 -0.67616 22 10 H 1S 0.01272 0.51778 -0.17881 0.44629 0.69150 23 11 C 1S 0.03260 0.20147 -0.31285 -0.30420 -0.06822 24 1PX 0.04330 0.34111 -0.37147 -0.42015 -0.10223 25 1PY 0.02881 0.25743 -0.37586 -0.25181 -0.09752 26 1PZ 0.01350 0.09986 -0.12890 -0.12137 0.04015 27 12 H 1S 0.00123 0.00052 0.00441 0.00071 0.00620 28 13 H 1S -0.00921 -0.01422 -0.00183 0.01645 -0.00170 29 14 C 1S 0.00741 -0.00122 0.00591 0.00299 -0.00800 30 1PX 0.00531 -0.00478 0.01373 -0.00885 0.01206 31 1PY 0.00122 -0.00718 0.02298 0.02022 -0.00435 32 1PZ -0.00454 -0.01001 -0.00159 -0.00592 0.00628 33 15 H 1S 0.00367 0.03532 -0.04422 -0.04154 -0.00703 34 16 H 1S -0.00225 -0.00831 0.00270 0.00768 0.00113 21 22 23 24 25 21 9 H 1S 0.87516 22 10 H 1S 0.01367 0.88251 23 11 C 1S -0.01064 -0.00201 1.08961 24 1PX -0.00806 -0.00615 -0.02847 1.04867 25 1PY 0.00487 -0.01272 0.00708 -0.04181 1.01636 26 1PZ -0.00436 -0.01146 -0.02372 -0.02921 0.03856 27 12 H 1S -0.01702 0.05758 0.50737 0.03500 -0.20530 28 13 H 1S 0.01067 -0.01651 0.51201 -0.72836 0.38285 29 14 C 1S 0.03032 0.00043 0.18887 0.05521 -0.35363 30 1PX -0.00673 0.00024 -0.02294 0.09761 0.05302 31 1PY 0.05133 0.00456 0.38241 0.05708 -0.51662 32 1PZ -0.02497 -0.00229 -0.22342 -0.02873 0.35734 33 15 H 1S -0.00993 -0.00028 -0.00949 -0.00973 0.00225 34 16 H 1S 0.00433 0.00649 0.00161 -0.00226 0.00801 26 27 28 29 30 26 1PZ 1.11272 27 12 H 1S -0.82000 0.86316 28 13 H 1S 0.18221 0.01807 0.88102 29 14 C 1S 0.23704 0.00308 -0.00586 1.12546 30 1PX -0.02694 0.00382 -0.00408 -0.00077 1.00644 31 1PY 0.38772 -0.00035 -0.00591 -0.03151 0.04048 32 1PZ -0.16679 0.00587 0.00499 0.05085 0.05702 33 15 H 1S -0.00469 -0.01330 0.00398 0.51558 -0.51602 34 16 H 1S -0.01310 0.05850 0.00018 0.56528 -0.10591 31 32 33 34 31 1PY 1.01912 32 1PZ 0.03741 1.08653 33 15 H 1S -0.56932 -0.35099 0.88310 34 16 H 1S 0.11425 0.79097 0.01009 0.86212 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.16120 2 1PX 0.00000 0.94201 3 1PY 0.00000 0.00000 1.04420 4 1PZ 0.00000 0.00000 0.00000 1.03875 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.07272 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.06540 7 1PY 0.00000 1.00073 8 1PZ 0.00000 0.00000 1.00797 9 3 H 1S 0.00000 0.00000 0.00000 0.85943 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85885 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 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1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.84144 17 8 C 1S 0.00000 1.08384 18 1PX 0.00000 0.00000 0.95569 19 1PY 0.00000 0.00000 0.00000 1.02968 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.12790 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.87516 22 10 H 1S 0.00000 0.88251 23 11 C 1S 0.00000 0.00000 1.08961 24 1PX 0.00000 0.00000 0.00000 1.04867 25 1PY 0.00000 0.00000 0.00000 0.00000 1.01636 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11272 27 12 H 1S 0.00000 0.86316 28 13 H 1S 0.00000 0.00000 0.88102 29 14 C 1S 0.00000 0.00000 0.00000 1.12546 30 1PX 0.00000 0.00000 0.00000 0.00000 1.00644 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.01912 32 1PZ 0.00000 1.08653 33 15 H 1S 0.00000 0.00000 0.88310 34 16 H 1S 0.00000 0.00000 0.00000 0.86212 Gross orbital populations: 1 1 1 C 1S 1.16120 2 1PX 0.94201 3 1PY 1.04420 4 1PZ 1.03875 5 2 C 1S 1.07272 6 1PX 1.06540 7 1PY 1.00073 8 1PZ 1.00797 9 3 H 1S 0.85943 10 4 H 1S 0.85885 11 5 C 1S 1.04744 12 1PX 1.07433 13 1PY 1.02453 14 1PZ 1.21355 15 6 H 1S 0.79837 16 7 H 1S 0.84144 17 8 C 1S 1.08384 18 1PX 0.95569 19 1PY 1.02968 20 1PZ 1.12790 21 9 H 1S 0.87516 22 10 H 1S 0.88251 23 11 C 1S 1.08961 24 1PX 1.04867 25 1PY 1.01636 26 1PZ 1.11272 27 12 H 1S 0.86316 28 13 H 1S 0.88102 29 14 C 1S 1.12546 30 1PX 1.00644 31 1PY 1.01912 32 1PZ 1.08653 33 15 H 1S 0.88310 34 16 H 1S 0.86212 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.186163 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.146819 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.859431 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.858852 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.359847 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.798373 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.841435 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.197105 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.875157 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.882515 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.267360 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863156 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.881016 0.000000 0.000000 0.000000 14 C 0.000000 4.237555 0.000000 0.000000 15 H 0.000000 0.000000 0.883100 0.000000 16 H 0.000000 0.000000 0.000000 0.862117 Mulliken charges: 1 1 C -0.186163 2 C -0.146819 3 H 0.140569 4 H 0.141148 5 C -0.359847 6 H 0.201627 7 H 0.158565 8 C -0.197105 9 H 0.124843 10 H 0.117485 11 C -0.267360 12 H 0.136844 13 H 0.118984 14 C -0.237555 15 H 0.116900 16 H 0.137883 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.045594 2 C -0.005672 5 C 0.000345 8 C 0.045224 11 C -0.011531 14 C 0.017228 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1100 Y= 0.4953 Z= 0.6369 Tot= 0.8143 N-N= 1.460625908941D+02 E-N=-2.500454311972D+02 KE=-2.108839248321D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.108611 -1.122948 2 O -0.977574 -1.004964 3 O -0.909782 -0.928909 4 O -0.808899 -0.815827 5 O -0.740391 -0.764549 6 O -0.634572 -0.654971 7 O -0.618464 -0.616971 8 O -0.577841 -0.588244 9 O -0.522157 -0.520212 10 O -0.499774 -0.486994 11 O -0.494463 -0.498761 12 O -0.470861 -0.476057 13 O -0.453914 -0.453300 14 O -0.426428 -0.429364 15 O -0.413262 -0.446947 16 O -0.376412 -0.393454 17 O -0.315638 -0.341725 18 V 0.051876 -0.251800 19 V 0.091105 -0.247691 20 V 0.150466 -0.188791 21 V 0.157439 -0.182683 22 V 0.171877 -0.200390 23 V 0.177654 -0.207059 24 V 0.202913 -0.190686 25 V 0.212240 -0.233894 26 V 0.218425 -0.226777 27 V 0.226158 -0.216910 28 V 0.231198 -0.206807 29 V 0.235064 -0.230902 30 V 0.238666 -0.201859 31 V 0.243143 -0.213299 32 V 0.243451 -0.213660 33 V 0.248197 -0.204392 34 V 0.248723 -0.228592 Total kinetic energy from orbitals=-2.108839248321D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.035536058 -0.035184063 0.071159089 2 6 0.107106247 0.131228195 -0.099248271 3 1 0.009320813 -0.017318781 0.012990576 4 1 0.001726837 0.017955872 -0.002962359 5 6 -0.080888963 -0.142329586 0.037240472 6 1 -0.036977892 -0.032197001 0.076636386 7 1 -0.001603954 0.002673971 -0.011041697 8 6 0.011503541 0.008416387 -0.004741113 9 1 -0.000482890 -0.003192597 -0.005118646 10 1 -0.000262347 -0.001525774 0.003943112 11 6 -0.005389095 0.006984632 0.011503826 12 1 0.000757167 0.000092446 -0.006700031 13 1 -0.001081876 -0.005216773 0.000816652 14 6 -0.022546617 0.037431081 -0.081356823 15 1 -0.000743166 0.003731217 0.001521810 16 1 -0.015973863 0.028450774 -0.004642983 ------------------------------------------------------------------- Cartesian Forces: Max 0.142329586 RMS 0.044203484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.193785735 RMS 0.027154511 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 --- 0.00350 0.00798 0.01190 0.01940 0.02689 Eigenvalues --- 0.03027 0.03164 0.03366 0.04577 0.04875 Eigenvalues --- 0.05252 0.05832 0.06094 0.06727 0.07609 Eigenvalues --- 0.08467 0.08472 0.09307 0.10685 0.12054 Eigenvalues --- 0.12552 0.14786 0.15350 0.15734 0.18249 Eigenvalues --- 0.19414 0.21791 0.26373 0.26699 0.27425 Eigenvalues --- 0.33586 0.33586 0.34174 0.34174 0.34234 Eigenvalues --- 0.34234 0.34242 0.34242 0.35101 0.35101 Eigenvalues --- 0.54446 0.57450 RFO step: Lambda=-1.49039875D-01 EMin= 3.49892612D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.537 Iteration 1 RMS(Cart)= 0.05446783 RMS(Int)= 0.00151315 Iteration 2 RMS(Cart)= 0.00149522 RMS(Int)= 0.00042264 Iteration 3 RMS(Cart)= 0.00000407 RMS(Int)= 0.00042263 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52583 0.00326 0.00000 0.00657 0.00630 2.53213 R2 2.05511 -0.01311 0.00000 -0.01408 -0.01408 2.04102 R3 3.51668 -0.08854 0.00000 -0.18529 -0.18531 3.33137 R4 2.05511 0.01419 0.00000 0.01525 0.01525 2.07035 R5 2.51623 0.19379 0.00000 0.14624 0.14607 2.66230 R6 2.08034 0.06099 0.00000 0.06757 0.06757 2.14792 R7 2.06924 0.00401 0.00000 0.00438 0.00438 2.07362 R8 2.92721 -0.01241 0.00000 -0.01287 -0.01276 2.91445 R9 2.06936 0.00584 0.00000 0.00639 0.00639 2.07575 R10 2.07038 0.00391 0.00000 0.00428 0.00428 2.07465 R11 2.93829 -0.00337 0.00000 -0.01149 -0.01122 2.92707 R12 2.06937 0.00650 0.00000 0.00711 0.00711 2.07647 R13 2.07038 0.00452 0.00000 0.00495 0.00495 2.07533 R14 2.92720 -0.00611 0.00000 -0.01116 -0.01113 2.91608 R15 2.06924 -0.00064 0.00000 -0.00070 -0.00070 2.06853 R16 2.08034 -0.01281 0.00000 -0.01420 -0.01420 2.06615 A1 2.11835 0.01403 0.00000 0.02812 0.02838 2.14673 A2 1.97609 0.01127 0.00000 0.01304 0.01248 1.98856 A3 2.17627 -0.02444 0.00000 -0.03929 -0.03904 2.13722 A4 2.11834 -0.00380 0.00000 -0.01433 -0.01428 2.10406 A5 2.15442 -0.01297 0.00000 -0.00320 -0.00386 2.15056 A6 1.96829 0.01941 0.00000 0.02606 0.02628 1.99456 A7 1.33941 0.05120 0.00000 0.11531 0.11537 1.45478 A8 2.16180 0.01351 0.00000 0.00907 0.00844 2.17024 A9 2.13485 -0.03808 0.00000 -0.04387 -0.04442 2.09043 A10 1.84912 -0.01096 0.00000 -0.02394 -0.02497 1.82415 A11 1.90193 -0.02762 0.00000 -0.04626 -0.04473 1.85720 A12 1.91720 0.01706 0.00000 0.01340 0.01277 1.92997 A13 1.88406 0.01101 0.00000 0.01922 0.01932 1.90339 A14 1.90335 -0.01446 0.00000 -0.01612 -0.01642 1.88694 A15 1.98587 0.00743 0.00000 -0.00091 -0.00049 1.98539 A16 1.85425 0.00162 0.00000 0.00128 0.00146 1.85570 A17 1.90245 -0.01255 0.00000 -0.01550 -0.01580 1.88665 A18 1.92873 0.00673 0.00000 0.01238 0.01243 1.94117 A19 1.90245 0.00705 0.00000 0.00967 0.00963 1.91208 A20 1.92873 -0.01793 0.00000 -0.01957 -0.01985 1.90888 A21 1.98588 0.01364 0.00000 0.00621 0.00674 1.99262 A22 1.85423 0.00219 0.00000 0.00075 0.00091 1.85514 A23 1.88410 -0.01494 0.00000 -0.01504 -0.01537 1.86873 A24 1.90333 0.00931 0.00000 0.01767 0.01776 1.92109 A25 1.66031 0.02774 0.00000 0.04020 0.04005 1.70036 A26 1.76921 -0.01288 0.00000 -0.01375 -0.01439 1.75482 A27 2.34000 -0.01858 0.00000 -0.04793 -0.04826 2.29174 A28 1.91720 -0.00006 0.00000 0.00566 0.00582 1.92302 A29 1.90190 -0.00410 0.00000 0.00780 0.00879 1.91069 A30 1.84912 0.00988 0.00000 0.01443 0.01352 1.86263 D1 0.00000 -0.00237 0.00000 -0.00720 -0.00715 -0.00715 D2 2.81138 0.01121 0.00000 0.02998 0.02985 2.84123 D3 2.98000 0.00074 0.00000 0.00080 0.00131 2.98130 D4 -0.49181 0.01433 0.00000 0.03799 0.03831 -0.45350 D5 1.07124 -0.00346 0.00000 -0.00951 -0.00959 1.06165 D6 3.01647 0.00118 0.00000 0.00403 0.00375 3.02022 D7 -1.07141 -0.01700 0.00000 -0.03540 -0.03462 -1.10603 D8 -2.23821 0.00409 0.00000 0.00632 0.00607 -2.23214 D9 -0.29298 0.00874 0.00000 0.01987 0.01941 -0.27357 D10 1.90232 -0.00944 0.00000 -0.01956 -0.01896 1.88336 D11 1.67495 -0.01452 0.00000 -0.03497 -0.03631 1.63864 D12 -2.85459 0.00337 0.00000 0.00869 0.00881 -2.84577 D13 -0.14460 -0.01524 0.00000 -0.05207 -0.05161 -0.19621 D14 -1.77160 -0.00534 0.00000 -0.00701 -0.00791 -1.77952 D15 -0.01795 0.01255 0.00000 0.03664 0.03721 0.01926 D16 2.69203 -0.00606 0.00000 -0.02411 -0.02322 2.66882 D17 -1.98197 0.01009 0.00000 0.03363 0.03318 -1.94879 D18 2.29377 0.00982 0.00000 0.03025 0.02991 2.32369 D19 0.13191 0.00678 0.00000 0.02704 0.02654 0.15844 D20 2.79993 -0.02412 0.00000 -0.06574 -0.06580 2.73414 D21 0.79250 -0.02439 0.00000 -0.06912 -0.06907 0.72343 D22 -1.36937 -0.02743 0.00000 -0.07233 -0.07244 -1.44181 D23 0.78135 -0.00481 0.00000 -0.01830 -0.01830 0.76306 D24 -1.22609 -0.00508 0.00000 -0.02168 -0.02157 -1.24765 D25 2.89523 -0.00812 0.00000 -0.02489 -0.02494 2.87029 D26 -1.45804 -0.01503 0.00000 -0.02930 -0.02953 -1.48756 D27 2.79363 -0.01160 0.00000 -0.02474 -0.02489 2.76874 D28 0.64560 -0.02007 0.00000 -0.03749 -0.03781 0.60779 D29 0.64554 -0.00504 0.00000 -0.01644 -0.01651 0.62903 D30 -1.38597 -0.00162 0.00000 -0.01188 -0.01187 -1.39785 D31 2.74918 -0.01008 0.00000 -0.02463 -0.02480 2.72438 D32 2.67709 -0.00663 0.00000 -0.01695 -0.01710 2.65999 D33 0.64557 -0.00321 0.00000 -0.01239 -0.01246 0.63311 D34 -1.50246 -0.01167 0.00000 -0.02514 -0.02538 -1.52785 D35 -1.07896 -0.01257 0.00000 -0.01381 -0.01407 -1.09304 D36 -2.89501 -0.00960 0.00000 -0.01588 -0.01582 -2.91083 D37 1.36962 -0.01910 0.00000 -0.04073 -0.04055 1.32907 D38 1.03495 -0.00544 0.00000 -0.00823 -0.00851 1.02643 D39 -0.78110 -0.00248 0.00000 -0.01030 -0.01026 -0.79136 D40 -2.79966 -0.01198 0.00000 -0.03515 -0.03499 -2.83465 D41 3.04237 -0.00599 0.00000 -0.00619 -0.00660 3.03577 D42 1.22633 -0.00303 0.00000 -0.00826 -0.00835 1.21798 D43 -0.79223 -0.01253 0.00000 -0.03311 -0.03308 -0.82531 Item Value Threshold Converged? Maximum Force 0.193786 0.000450 NO RMS Force 0.027155 0.000300 NO Maximum Displacement 0.208527 0.001800 NO RMS Displacement 0.054769 0.001200 NO Predicted change in Energy=-6.812242D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.710125 1.285665 -0.167587 2 6 0 -0.629300 1.317600 -0.187132 3 1 0 1.323156 2.104917 -0.513352 4 1 0 -1.159973 2.201381 -0.558106 5 6 0 -1.430479 0.163831 -0.078864 6 1 0 -1.432225 0.429405 1.026301 7 1 0 -2.492136 0.119408 -0.352742 8 6 0 -0.782945 -1.231435 -0.190653 9 1 0 -1.118730 -1.709142 -1.121037 10 1 0 -1.165377 -1.851980 0.630301 11 6 0 0.765702 -1.201908 -0.196680 12 1 0 1.126264 -1.029228 -1.220196 13 1 0 1.149959 -2.185970 0.103409 14 6 0 1.380063 -0.100032 0.691943 15 1 0 2.444241 0.018713 0.464740 16 1 0 1.313951 -0.399130 1.741514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339948 0.000000 3 H 1.080062 2.130345 0.000000 4 H 2.118563 1.095584 2.485404 0.000000 5 C 2.418382 1.408827 3.396925 2.110558 0.000000 6 H 2.597732 1.704699 3.573513 2.392564 1.136628 7 H 3.413050 2.221092 4.304009 2.480210 1.097314 8 C 2.926701 2.553663 3.958666 3.472952 1.542259 9 H 3.636295 3.205134 4.569369 3.951048 2.165950 10 H 3.741517 3.316898 4.812253 4.223988 2.153297 11 C 2.488363 2.879937 3.368401 3.926987 2.588887 12 H 2.576798 3.107544 3.218892 4.012740 3.043512 13 H 3.509863 3.940200 4.338445 5.002223 3.494774 14 C 1.762885 2.611511 2.513518 3.648411 2.926246 15 H 2.238786 3.399808 2.562371 4.335967 3.915357 16 H 2.616832 3.231573 3.369683 4.262770 3.341048 6 7 8 9 10 6 H 0.000000 7 H 1.766711 0.000000 8 C 2.158918 2.184578 0.000000 9 H 3.046756 2.412492 1.098440 0.000000 10 H 2.330824 2.571582 1.097860 1.757772 0.000000 11 C 2.997957 3.519054 1.548941 2.159353 2.198991 12 H 3.704082 3.894183 2.178515 2.347789 3.058248 13 H 3.789404 4.334477 2.175713 2.621752 2.397904 14 C 2.881156 4.016646 2.595699 3.481393 3.090694 15 H 3.938401 5.004621 3.522377 4.265551 4.068937 16 H 2.956261 4.375053 2.970349 3.978475 3.081013 11 12 13 14 15 11 C 0.000000 12 H 1.098822 0.000000 13 H 1.098219 1.757994 0.000000 14 C 1.543121 2.141051 2.179555 0.000000 15 H 2.178275 2.382069 2.581927 1.094621 0.000000 16 H 2.168323 3.033806 2.429625 1.093357 1.755649 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 0.187467 -1.460679 -0.247183 2 6 0 1.294617 -0.733750 -0.044071 3 1 0 0.205071 -2.452191 -0.675118 4 1 0 2.279946 -1.134575 -0.306314 5 6 0 1.274847 0.657813 0.174913 6 1 0 1.264936 0.352198 1.269639 7 1 0 2.150715 1.311971 0.079891 8 6 0 -0.024345 1.452798 -0.067283 9 1 0 0.113521 2.108718 -0.937532 10 1 0 -0.185940 2.113441 0.794537 11 6 0 -1.262600 0.559849 -0.329169 12 1 0 -1.307342 0.296551 -1.395040 13 1 0 -2.175628 1.131092 -0.114351 14 6 0 -1.266659 -0.763316 0.464832 15 1 0 -2.029116 -1.440312 0.066671 16 1 0 -1.536132 -0.563181 1.505390 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6699541 4.3501296 2.5481528 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9476047479 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\YXZ_EXP_REACTANT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998713 0.004035 -0.007201 0.050042 Ang= 5.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.826504504908E-01 A.U. after 13 cycles NFock= 12 Conv=0.26D-08 -V/T= 1.0039 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 0.016510295 -0.042265684 0.072069476 2 6 0.049506096 0.054156024 -0.074334079 3 1 0.006452015 -0.011651128 0.009825403 4 1 0.001730641 0.005613081 0.000230566 5 6 -0.028638133 -0.053238981 0.054209897 6 1 -0.025144592 -0.024138752 0.029349757 7 1 0.004104497 0.006730438 -0.011216276 8 6 0.008307739 0.008277575 -0.007082974 9 1 -0.001550697 -0.002027011 -0.003667809 10 1 0.001142734 -0.002556163 0.002875569 11 6 -0.002976539 0.000819512 0.008377011 12 1 -0.000543942 -0.001410995 -0.005993568 13 1 0.000597407 -0.003445583 0.001071031 14 6 -0.018556141 0.041138425 -0.076443033 15 1 0.003066589 -0.000527654 0.002968975 16 1 -0.014007969 0.024526896 -0.002239947 ------------------------------------------------------------------- Cartesian Forces: Max 0.076443033 RMS 0.027532137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.081601449 RMS 0.015239158 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.40D-02 DEPred=-6.81D-02 R= 9.39D-01 TightC=F SS= 1.41D+00 RLast= 3.58D-01 DXNew= 5.0454D-01 1.0747D+00 Trust test= 9.39D-01 RLast= 3.58D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.08745265 RMS(Int)= 0.02045729 Iteration 2 RMS(Cart)= 0.02865497 RMS(Int)= 0.00260018 Iteration 3 RMS(Cart)= 0.00026476 RMS(Int)= 0.00259148 Iteration 4 RMS(Cart)= 0.00000066 RMS(Int)= 0.00259148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53213 -0.00484 0.01260 0.00000 0.01106 2.54319 R2 2.04102 -0.00832 -0.02817 0.00000 -0.02817 2.01285 R3 3.33137 -0.08160 -0.37062 0.00000 -0.37023 2.96114 R4 2.07035 0.00361 0.03049 0.00000 0.03049 2.10085 R5 2.66230 0.08000 0.29214 0.00000 0.29067 2.95297 R6 2.14792 0.02294 0.13514 0.00000 0.13514 2.28306 R7 2.07362 -0.00144 0.00877 0.00000 0.00877 2.08239 R8 2.91445 -0.00535 -0.02552 0.00000 -0.02503 2.88941 R9 2.07575 0.00446 0.01277 0.00000 0.01277 2.08852 R10 2.07465 0.00320 0.00856 0.00000 0.00856 2.08321 R11 2.92707 -0.00410 -0.02243 0.00000 -0.02076 2.90631 R12 2.07647 0.00518 0.01421 0.00000 0.01421 2.09068 R13 2.07533 0.00359 0.00990 0.00000 0.00990 2.08523 R14 2.91608 -0.00470 -0.02225 0.00000 -0.02196 2.89411 R15 2.06853 0.00231 -0.00141 0.00000 -0.00141 2.06713 R16 2.06615 -0.00801 -0.02839 0.00000 -0.02839 2.03775 A1 2.14673 0.00797 0.05677 0.00000 0.05820 2.20494 A2 1.98856 0.01222 0.02495 0.00000 0.02189 2.01045 A3 2.13722 -0.01947 -0.07808 0.00000 -0.07682 2.06040 A4 2.10406 0.00058 -0.02856 0.00000 -0.02770 2.07637 A5 2.15056 -0.00807 -0.00773 0.00000 -0.01262 2.13794 A6 1.99456 0.00978 0.05256 0.00000 0.05408 2.04864 A7 1.45478 0.02916 0.23074 0.00000 0.22987 1.68465 A8 2.17024 0.00153 0.01688 0.00000 0.01191 2.18214 A9 2.09043 -0.01985 -0.08884 0.00000 -0.09104 1.99939 A10 1.82415 -0.00709 -0.04995 0.00000 -0.05597 1.76818 A11 1.85720 -0.01170 -0.08946 0.00000 -0.07965 1.77755 A12 1.92997 0.01185 0.02554 0.00000 0.02185 1.95182 A13 1.90339 0.00827 0.03865 0.00000 0.03944 1.94283 A14 1.88694 -0.00881 -0.03283 0.00000 -0.03453 1.85241 A15 1.98539 0.00306 -0.00097 0.00000 0.00120 1.98659 A16 1.85570 0.00079 0.00291 0.00000 0.00395 1.85965 A17 1.88665 -0.00846 -0.03160 0.00000 -0.03353 1.85313 A18 1.94117 0.00527 0.02487 0.00000 0.02550 1.96666 A19 1.91208 0.00470 0.01925 0.00000 0.01899 1.93107 A20 1.90888 -0.00818 -0.03969 0.00000 -0.04144 1.86744 A21 1.99262 0.00202 0.01347 0.00000 0.01672 2.00934 A22 1.85514 0.00030 0.00182 0.00000 0.00286 1.85800 A23 1.86873 -0.00724 -0.03075 0.00000 -0.03282 1.83591 A24 1.92109 0.00842 0.03552 0.00000 0.03609 1.95718 A25 1.70036 0.01910 0.08010 0.00000 0.07925 1.77962 A26 1.75482 -0.00407 -0.02878 0.00000 -0.03243 1.72238 A27 2.29174 -0.02008 -0.09652 0.00000 -0.09821 2.19353 A28 1.92302 -0.00054 0.01164 0.00000 0.01269 1.93571 A29 1.91069 0.00125 0.01758 0.00000 0.02261 1.93330 A30 1.86263 0.00569 0.02704 0.00000 0.02154 1.88417 D1 -0.00715 -0.00173 -0.01430 0.00000 -0.01409 -0.02124 D2 2.84123 0.00953 0.05971 0.00000 0.05857 2.89980 D3 2.98130 0.00161 0.00261 0.00000 0.00526 2.98657 D4 -0.45350 0.01286 0.07662 0.00000 0.07793 -0.37557 D5 1.06165 -0.00325 -0.01917 0.00000 -0.01973 1.04193 D6 3.02022 0.00016 0.00751 0.00000 0.00554 3.02576 D7 -1.10603 -0.01199 -0.06924 0.00000 -0.06437 -1.17040 D8 -2.23214 0.00275 0.01214 0.00000 0.01042 -2.22173 D9 -0.27357 0.00617 0.03882 0.00000 0.03568 -0.23789 D10 1.88336 -0.00598 -0.03792 0.00000 -0.03423 1.84914 D11 1.63864 -0.01173 -0.07261 0.00000 -0.08100 1.55764 D12 -2.84577 -0.00059 0.01763 0.00000 0.01801 -2.82776 D13 -0.19621 -0.01392 -0.10322 0.00000 -0.10013 -0.29634 D14 -1.77952 -0.00230 -0.01582 0.00000 -0.02168 -1.80120 D15 0.01926 0.00883 0.07441 0.00000 0.07733 0.09659 D16 2.66882 -0.00449 -0.04643 0.00000 -0.04081 2.62801 D17 -1.94879 0.00629 0.06636 0.00000 0.06367 -1.88513 D18 2.32369 0.00574 0.05982 0.00000 0.05776 2.38145 D19 0.15844 0.00344 0.05308 0.00000 0.04990 0.20834 D20 2.73414 -0.01552 -0.13160 0.00000 -0.13224 2.60190 D21 0.72343 -0.01607 -0.13814 0.00000 -0.13814 0.58529 D22 -1.44181 -0.01837 -0.14488 0.00000 -0.14601 -1.58782 D23 0.76306 -0.00666 -0.03659 0.00000 -0.03652 0.72653 D24 -1.24765 -0.00721 -0.04313 0.00000 -0.04242 -1.29008 D25 2.87029 -0.00951 -0.04988 0.00000 -0.05029 2.82000 D26 -1.48756 -0.01035 -0.05905 0.00000 -0.06037 -1.54793 D27 2.76874 -0.00872 -0.04977 0.00000 -0.05064 2.71811 D28 0.60779 -0.01489 -0.07562 0.00000 -0.07748 0.53030 D29 0.62903 -0.00388 -0.03303 0.00000 -0.03355 0.59548 D30 -1.39785 -0.00226 -0.02375 0.00000 -0.02383 -1.42167 D31 2.72438 -0.00843 -0.04960 0.00000 -0.05067 2.67371 D32 2.65999 -0.00503 -0.03419 0.00000 -0.03512 2.62487 D33 0.63311 -0.00340 -0.02491 0.00000 -0.02540 0.60772 D34 -1.52785 -0.00957 -0.05076 0.00000 -0.05224 -1.58008 D35 -1.09304 -0.00269 -0.02815 0.00000 -0.02954 -1.12257 D36 -2.91083 -0.00600 -0.03164 0.00000 -0.03129 -2.94212 D37 1.32907 -0.01334 -0.08110 0.00000 -0.07989 1.24918 D38 1.02643 -0.00062 -0.01703 0.00000 -0.01866 1.00778 D39 -0.79136 -0.00393 -0.02052 0.00000 -0.02041 -0.81177 D40 -2.83465 -0.01127 -0.06998 0.00000 -0.06901 -2.90366 D41 3.03577 0.00006 -0.01320 0.00000 -0.01564 3.02013 D42 1.21798 -0.00325 -0.01669 0.00000 -0.01740 1.20058 D43 -0.82531 -0.01059 -0.06615 0.00000 -0.06600 -0.89131 Item Value Threshold Converged? Maximum Force 0.081601 0.000450 NO RMS Force 0.015239 0.000300 NO Maximum Displacement 0.451045 0.001800 NO RMS Displacement 0.110896 0.001200 NO Predicted change in Energy=-3.632061D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.795441 1.244543 -0.143929 2 6 0 -0.545388 1.343542 -0.203573 3 1 0 1.497220 1.983272 -0.454320 4 1 0 -0.999296 2.281132 -0.591924 5 6 0 -1.487032 0.109211 -0.025849 6 1 0 -1.595058 0.190722 1.174691 7 1 0 -2.543787 0.070047 -0.335745 8 6 0 -0.796477 -1.245353 -0.187616 9 1 0 -1.090055 -1.735525 -1.133663 10 1 0 -1.177084 -1.882542 0.627483 11 6 0 0.739063 -1.161426 -0.207068 12 1 0 1.108008 -1.003592 -1.238069 13 1 0 1.120010 -2.146033 0.113942 14 6 0 1.338144 -0.015358 0.613370 15 1 0 2.402975 0.106340 0.394536 16 1 0 1.235612 -0.206886 1.669593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345800 0.000000 3 H 1.065156 2.155081 0.000000 4 H 2.120447 1.111721 2.517985 0.000000 5 C 2.551981 1.562644 3.549853 2.296861 0.000000 6 H 2.926394 2.080965 3.927989 2.801013 1.208143 7 H 3.544951 2.373364 4.472609 2.709239 1.101953 8 C 2.955620 2.601092 3.969408 3.555375 1.529012 9 H 3.662714 3.262267 4.580934 4.054042 2.188126 10 H 3.776849 3.390769 4.823559 4.342205 2.118959 11 C 2.407458 2.815083 3.244236 3.875721 2.569603 12 H 2.519713 3.051710 3.112412 3.955711 3.072790 13 H 3.415824 3.879627 4.185257 4.958780 3.449976 14 C 1.566965 2.462052 2.271517 3.491451 2.899266 15 H 2.041964 3.252883 2.250294 4.156715 3.912658 16 H 2.364161 3.014057 3.062064 4.037265 3.222923 6 7 8 9 10 6 H 0.000000 7 H 1.787755 0.000000 8 C 2.134461 2.192102 0.000000 9 H 3.048599 2.451551 1.105198 0.000000 10 H 2.184619 2.570659 1.102388 1.769413 0.000000 11 C 3.030790 3.508588 1.537955 2.129282 2.210906 12 H 3.815018 3.911841 2.188369 2.319075 3.078064 13 H 3.735935 4.305420 2.138945 2.570880 2.368500 14 C 2.993531 3.997187 2.590574 3.450689 3.132563 15 H 4.074314 5.000509 3.521714 4.234279 4.102041 16 H 2.900985 4.287416 2.942282 3.950153 3.116877 11 12 13 14 15 11 C 0.000000 12 H 1.106342 0.000000 13 H 1.103458 1.770099 0.000000 14 C 1.531499 2.111254 2.199270 0.000000 15 H 2.176640 2.360993 2.607282 1.093876 0.000000 16 H 2.163230 3.017535 2.488716 1.078333 1.756877 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 -1.245503 -0.796817 -0.205013 2 6 0 -0.086356 -1.472073 -0.097379 3 1 0 -2.164044 -1.176813 -0.587692 4 1 0 -0.052924 -2.537875 -0.411818 5 6 0 1.277712 -0.760165 0.175312 6 1 0 1.213730 -0.798195 1.381161 7 1 0 2.270036 -1.205077 -0.002578 8 6 0 1.273376 0.745307 -0.091920 9 1 0 1.848842 0.993399 -1.002279 10 1 0 1.808353 1.208082 0.753596 11 6 0 -0.131672 1.335406 -0.299114 12 1 0 -0.423253 1.283356 -1.365071 13 1 0 -0.072356 2.407150 -0.043252 14 6 0 -1.254855 0.622270 0.459428 15 1 0 -2.235784 0.960403 0.113008 16 1 0 -1.188814 0.821999 1.517043 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6960888 4.4075645 2.5727240 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.0291490465 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\YXZ_EXP_REACTANT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.862524 -0.001001 -0.017233 0.505722 Ang= -60.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.356395241424E-01 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 1.0017 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 -0.026962598 -0.022154221 0.052433534 2 6 -0.020186724 -0.016312953 -0.038725463 3 1 0.002674728 0.003686528 0.001101519 4 1 -0.000969497 -0.013684888 0.005033995 5 6 0.025849543 0.030629180 0.069433694 6 1 -0.004198137 -0.001816049 -0.030281490 7 1 0.012581585 0.013009944 -0.010994775 8 6 0.002618246 0.006338172 -0.011304531 9 1 -0.004182438 0.000224008 -0.001017089 10 1 0.004254634 -0.004789526 0.000775575 11 6 0.001555442 -0.013206754 0.002682233 12 1 -0.003130591 -0.004555838 -0.004818054 13 1 0.004162132 0.000051997 0.001522952 14 6 0.001656892 0.019422467 -0.048851248 15 1 0.014032608 -0.011149940 0.006868529 16 1 -0.009755825 0.014307872 0.006140618 ------------------------------------------------------------------- Cartesian Forces: Max 0.069433694 RMS 0.019447844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047804674 RMS 0.009027560 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00331 0.00789 0.01327 0.01908 0.02852 Eigenvalues --- 0.03002 0.03239 0.03456 0.04595 0.04859 Eigenvalues --- 0.05363 0.05743 0.06804 0.07559 0.07774 Eigenvalues --- 0.08447 0.08670 0.09667 0.10738 0.12099 Eigenvalues --- 0.13244 0.14356 0.15574 0.16319 0.18643 Eigenvalues --- 0.19409 0.22227 0.26387 0.26684 0.27597 Eigenvalues --- 0.33486 0.33627 0.34169 0.34174 0.34220 Eigenvalues --- 0.34234 0.34241 0.34680 0.35094 0.35856 Eigenvalues --- 0.44375 0.55661 RFO step: Lambda=-3.65571493D-02 EMin= 3.30643647D-03 Quartic linear search produced a step of -0.01587. Iteration 1 RMS(Cart)= 0.05119524 RMS(Int)= 0.00306019 Iteration 2 RMS(Cart)= 0.00285426 RMS(Int)= 0.00148176 Iteration 3 RMS(Cart)= 0.00000695 RMS(Int)= 0.00148175 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00148175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54319 -0.01277 -0.00018 -0.02199 -0.02289 2.52031 R2 2.01285 0.00400 0.00045 0.00950 0.00995 2.02280 R3 2.96114 -0.02268 0.00588 -0.15457 -0.14906 2.81207 R4 2.10085 -0.01290 -0.00048 -0.03172 -0.03220 2.06865 R5 2.95297 -0.04780 -0.00461 -0.08174 -0.08670 2.86627 R6 2.28306 -0.02984 -0.00214 -0.07698 -0.07913 2.20393 R7 2.08239 -0.00944 -0.00014 -0.02371 -0.02385 2.05854 R8 2.88941 0.00783 0.00040 0.01718 0.01799 2.90740 R9 2.08852 0.00188 -0.00020 0.00471 0.00451 2.09303 R10 2.08321 0.00187 -0.00014 0.00469 0.00456 2.08777 R11 2.90631 -0.00200 0.00033 -0.00195 -0.00091 2.90541 R12 2.09068 0.00280 -0.00023 0.00699 0.00677 2.09745 R13 2.08523 0.00183 -0.00016 0.00460 0.00444 2.08967 R14 2.89411 0.00365 0.00035 0.02271 0.02325 2.91737 R15 2.06713 0.01105 0.00002 0.02734 0.02736 2.09448 R16 2.03775 0.00440 0.00045 0.01088 0.01133 2.04909 A1 2.20494 -0.00579 -0.00092 -0.02233 -0.02360 2.18134 A2 2.01045 0.01173 -0.00035 0.05840 0.05539 2.06584 A3 2.06040 -0.00536 0.00122 -0.02607 -0.02523 2.03517 A4 2.07637 0.00930 0.00044 0.04672 0.04717 2.12354 A5 2.13794 -0.00400 0.00020 -0.01512 -0.01769 2.12025 A6 2.04864 -0.00394 -0.00086 -0.01563 -0.01677 2.03187 A7 1.68465 0.00088 -0.00365 0.06191 0.05870 1.74334 A8 2.18214 -0.01499 -0.00019 -0.10581 -0.10645 2.07569 A9 1.99939 0.00745 0.00144 0.00561 0.00254 2.00193 A10 1.76818 0.00097 0.00089 0.01611 0.01802 1.78620 A11 1.77755 0.00552 0.00126 0.06171 0.06083 1.83839 A12 1.95182 0.00363 -0.00035 0.02142 0.01628 1.96810 A13 1.94283 0.00108 -0.00063 -0.00260 -0.00345 1.93937 A14 1.85241 0.00068 0.00055 0.01429 0.01492 1.86733 A15 1.98659 -0.00016 -0.00002 0.00386 0.00406 1.99065 A16 1.85965 -0.00038 -0.00006 -0.00484 -0.00488 1.85477 A17 1.85313 -0.00077 0.00053 0.00889 0.00954 1.86266 A18 1.96666 -0.00043 -0.00040 -0.02079 -0.02144 1.94522 A19 1.93107 0.00003 -0.00030 -0.01183 -0.01168 1.91939 A20 1.86744 0.00695 0.00066 0.02295 0.02370 1.89115 A21 2.00934 -0.01371 -0.00027 -0.03832 -0.03889 1.97045 A22 1.85800 -0.00275 -0.00005 -0.00626 -0.00645 1.85155 A23 1.83591 0.00568 0.00052 0.03124 0.03169 1.86760 A24 1.95718 0.00427 -0.00057 0.00320 0.00271 1.95988 A25 1.77962 0.00567 -0.00126 0.06545 0.06173 1.84135 A26 1.72238 0.01228 0.00051 0.09991 0.09994 1.82232 A27 2.19353 -0.01824 0.00156 -0.14538 -0.14215 2.05138 A28 1.93571 -0.00396 -0.00020 -0.00285 -0.00757 1.92814 A29 1.93330 0.00594 -0.00036 0.00497 0.00408 1.93738 A30 1.88417 -0.00119 -0.00034 -0.00739 -0.00496 1.87921 D1 -0.02124 0.00016 0.00022 -0.00556 -0.00631 -0.02755 D2 2.89980 0.00707 -0.00093 0.07859 0.07800 2.97781 D3 2.98657 0.00504 -0.00008 0.08311 0.08207 3.06864 D4 -0.37557 0.01194 -0.00124 0.16725 0.16638 -0.20919 D5 1.04193 -0.00314 0.00031 -0.09591 -0.09868 0.94324 D6 3.02576 -0.00218 -0.00009 -0.05211 -0.04937 2.97639 D7 -1.17040 -0.00324 0.00102 -0.05581 -0.05647 -1.22687 D8 -2.22173 0.00114 -0.00017 -0.01540 -0.01823 -2.23995 D9 -0.23789 0.00209 -0.00057 0.02839 0.03108 -0.20681 D10 1.84914 0.00104 0.00054 0.02470 0.02398 1.87312 D11 1.55764 -0.00265 0.00129 -0.04046 -0.03679 1.52085 D12 -2.82776 -0.00611 -0.00029 -0.00967 -0.01236 -2.84013 D13 -0.29634 -0.01119 0.00159 -0.14300 -0.13864 -0.43498 D14 -1.80120 0.00574 0.00034 0.04988 0.05103 -1.75016 D15 0.09659 0.00228 -0.00123 0.08068 0.07545 0.17204 D16 2.62801 -0.00281 0.00065 -0.05266 -0.05082 2.57718 D17 -1.88513 0.00242 -0.00101 0.03553 0.03589 -1.84924 D18 2.38145 0.00194 -0.00092 0.03445 0.03492 2.41637 D19 0.20834 0.00210 -0.00079 0.04791 0.04864 0.25698 D20 2.60190 -0.00382 0.00210 -0.06904 -0.06667 2.53523 D21 0.58529 -0.00430 0.00219 -0.07013 -0.06763 0.51766 D22 -1.58782 -0.00415 0.00232 -0.05667 -0.05392 -1.64174 D23 0.72653 -0.00885 0.00058 -0.12466 -0.12545 0.60109 D24 -1.29008 -0.00933 0.00067 -0.12574 -0.12641 -1.41648 D25 2.82000 -0.00918 0.00080 -0.11228 -0.11269 2.70731 D26 -1.54793 -0.00276 0.00096 -0.05755 -0.05669 -1.60462 D27 2.71811 -0.00343 0.00080 -0.05691 -0.05614 2.66196 D28 0.53030 -0.00483 0.00123 -0.05217 -0.05053 0.47977 D29 0.59548 -0.00206 0.00053 -0.05206 -0.05160 0.54388 D30 -1.42167 -0.00272 0.00038 -0.05142 -0.05105 -1.47273 D31 2.67371 -0.00412 0.00080 -0.04668 -0.04544 2.62827 D32 2.62487 -0.00321 0.00056 -0.06350 -0.06305 2.56182 D33 0.60772 -0.00388 0.00040 -0.06286 -0.06251 0.54521 D34 -1.58008 -0.00528 0.00083 -0.05812 -0.05689 -1.63698 D35 -1.12257 0.01124 0.00047 0.06321 0.06398 -1.05859 D36 -2.94212 -0.00375 0.00050 -0.07671 -0.07625 -3.01837 D37 1.24918 -0.00357 0.00127 -0.06884 -0.06774 1.18143 D38 1.00778 0.00696 0.00030 0.04733 0.04768 1.05546 D39 -0.81177 -0.00803 0.00032 -0.09259 -0.09254 -0.90432 D40 -2.90366 -0.00785 0.00110 -0.08472 -0.08404 -2.98770 D41 3.02013 0.00909 0.00025 0.05954 0.06011 3.08023 D42 1.20058 -0.00591 0.00028 -0.08038 -0.08012 1.12045 D43 -0.89131 -0.00572 0.00105 -0.07251 -0.07161 -0.96292 Item Value Threshold Converged? Maximum Force 0.047805 0.000450 NO RMS Force 0.009028 0.000300 NO Maximum Displacement 0.164227 0.001800 NO RMS Displacement 0.051544 0.001200 NO Predicted change in Energy=-2.455381D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.772006 1.224228 -0.080590 2 6 0 -0.551987 1.317999 -0.210885 3 1 0 1.472045 1.981509 -0.367415 4 1 0 -1.027680 2.218713 -0.611833 5 6 0 -1.457522 0.124036 0.023713 6 1 0 -1.620116 0.219125 1.174672 7 1 0 -2.477141 0.152827 -0.358642 8 6 0 -0.783635 -1.243932 -0.180283 9 1 0 -1.117195 -1.716176 -1.124988 10 1 0 -1.134549 -1.901489 0.635228 11 6 0 0.751770 -1.184491 -0.233451 12 1 0 1.090616 -1.070901 -1.284264 13 1 0 1.150085 -2.155936 0.113608 14 6 0 1.334713 0.004622 0.559970 15 1 0 2.427420 0.084143 0.392297 16 1 0 1.173466 -0.122183 1.624720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.333689 0.000000 3 H 1.070420 2.135756 0.000000 4 H 2.123697 1.094681 2.522822 0.000000 5 C 2.488393 1.516766 3.490781 2.230774 0.000000 6 H 2.882389 2.065961 3.878852 2.746076 1.166270 7 H 3.432516 2.255144 4.352037 2.536322 1.089333 8 C 2.919207 2.572564 3.940378 3.497956 1.538530 9 H 3.647715 3.218892 4.577222 3.969218 2.195842 10 H 3.730610 3.379407 4.783022 4.306117 2.140330 11 C 2.413649 2.821834 3.249661 3.858939 2.580572 12 H 2.611123 3.091461 3.209877 3.970000 3.103497 13 H 3.406782 3.882084 4.177738 4.940291 3.464963 14 C 1.488085 2.424627 2.187918 3.443286 2.845771 15 H 2.064900 3.280716 2.256081 4.183584 3.902592 16 H 2.209541 2.901854 2.912605 3.914971 3.089652 6 7 8 9 10 6 H 0.000000 7 H 1.757822 0.000000 8 C 2.162439 2.202432 0.000000 9 H 3.047419 2.435141 1.107585 0.000000 10 H 2.241378 2.647743 1.104799 1.770029 0.000000 11 C 3.094963 3.497135 1.537475 2.137886 2.197019 12 H 3.880542 3.883707 2.182093 2.305684 3.053799 13 H 3.800103 4.325526 2.158100 2.620699 2.357198 14 C 3.025705 3.923780 2.567929 3.436871 3.120285 15 H 4.124667 4.962191 3.521719 4.255302 4.085263 16 H 2.850112 4.163687 2.889048 3.917759 3.077655 11 12 13 14 15 11 C 0.000000 12 H 1.109923 0.000000 13 H 1.105808 1.770561 0.000000 14 C 1.543804 2.148845 2.213897 0.000000 15 H 2.192896 2.435575 2.593686 1.108353 0.000000 16 H 2.181542 3.060901 2.533803 1.084330 1.770264 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 -1.178398 -0.847697 -0.164811 2 6 0 0.008916 -1.454930 -0.148084 3 1 0 -2.084422 -1.281559 -0.534518 4 1 0 0.133532 -2.483328 -0.501913 5 6 0 1.279259 -0.701241 0.196532 6 1 0 1.268926 -0.811699 1.357514 7 1 0 2.240448 -1.138832 -0.070446 8 6 0 1.220382 0.813134 -0.068566 9 1 0 1.810079 1.084371 -0.966025 10 1 0 1.712319 1.309979 0.786844 11 6 0 -0.200757 1.355396 -0.292495 12 1 0 -0.443820 1.346100 -1.375436 13 1 0 -0.221252 2.416805 0.017022 14 6 0 -1.283053 0.516485 0.420381 15 1 0 -2.295278 0.863589 0.131651 16 1 0 -1.198632 0.607696 1.497565 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7281534 4.5398190 2.6130660 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7523055800 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\YXZ_EXP_REACTANT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999583 -0.009618 0.002071 -0.027146 Ang= -3.31 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.998424070815E-02 A.U. after 13 cycles NFock= 12 Conv=0.25D-08 -V/T= 1.0005 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 -0.011792912 0.007829730 0.017590828 2 6 -0.019138188 -0.004599856 -0.027056731 3 1 0.002228522 0.007513923 -0.000414665 4 1 -0.000439099 -0.004034247 0.002130626 5 6 0.013261426 0.012038846 0.045634227 6 1 -0.002411142 -0.004191266 -0.016077281 7 1 0.002622104 0.004942259 -0.010078600 8 6 -0.000803884 0.003430628 -0.006898940 9 1 -0.003520078 0.001563499 0.000451225 10 1 0.002624450 -0.002450934 -0.000086525 11 6 0.001768111 -0.006120090 0.003255892 12 1 -0.001667558 -0.002046090 -0.000373805 13 1 0.002405564 0.002455370 0.001417524 14 6 0.014722243 -0.012161242 -0.022084120 15 1 0.004875144 -0.008845868 0.005607641 16 1 -0.004734704 0.004675338 0.006982702 ------------------------------------------------------------------- Cartesian Forces: Max 0.045634227 RMS 0.010962861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017815549 RMS 0.004513858 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.57D-02 DEPred=-2.46D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 5.74D-01 DXNew= 8.4853D-01 1.7232D+00 Trust test= 1.04D+00 RLast= 5.74D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00327 0.00748 0.01331 0.01863 0.02537 Eigenvalues --- 0.02982 0.03164 0.03481 0.04633 0.04802 Eigenvalues --- 0.05210 0.05797 0.06504 0.07643 0.08269 Eigenvalues --- 0.08340 0.08513 0.09850 0.11043 0.11852 Eigenvalues --- 0.12824 0.15807 0.15998 0.18285 0.19502 Eigenvalues --- 0.20691 0.21898 0.26326 0.26580 0.27703 Eigenvalues --- 0.30097 0.33670 0.34082 0.34175 0.34189 Eigenvalues --- 0.34234 0.34240 0.34486 0.34989 0.35380 Eigenvalues --- 0.42665 0.57009 RFO step: Lambda=-1.53403189D-02 EMin= 3.26973456D-03 Quartic linear search produced a step of 0.50385. Iteration 1 RMS(Cart)= 0.05927670 RMS(Int)= 0.00451164 Iteration 2 RMS(Cart)= 0.00374276 RMS(Int)= 0.00287230 Iteration 3 RMS(Cart)= 0.00001946 RMS(Int)= 0.00287225 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00287225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52031 0.00691 -0.01153 0.02166 0.00867 2.52897 R2 2.02280 0.00688 0.00501 0.02213 0.02715 2.04995 R3 2.81207 0.01782 -0.07511 0.19188 0.11529 2.92736 R4 2.06865 -0.00391 -0.01622 -0.00501 -0.02123 2.04742 R5 2.86627 -0.01476 -0.04368 -0.01900 -0.06266 2.80361 R6 2.20393 -0.01587 -0.03987 -0.03920 -0.07906 2.12487 R7 2.05854 0.00121 -0.01202 0.01188 -0.00014 2.05840 R8 2.90740 0.00297 0.00906 0.00376 0.01445 2.92185 R9 2.09303 0.00001 0.00227 -0.00117 0.00110 2.09414 R10 2.08777 0.00056 0.00230 0.00090 0.00320 2.09097 R11 2.90541 0.00200 -0.00046 0.00879 0.00979 2.91519 R12 2.09745 -0.00036 0.00341 -0.00331 0.00010 2.09755 R13 2.08967 -0.00085 0.00224 -0.00452 -0.00228 2.08739 R14 2.91737 -0.00159 0.01172 -0.01131 0.00007 2.91743 R15 2.09448 0.00332 0.01378 0.00390 0.01768 2.11216 R16 2.04909 0.00701 0.00571 0.02323 0.02894 2.07803 A1 2.18134 -0.00358 -0.01189 -0.01644 -0.02786 2.15348 A2 2.06584 0.00159 0.02791 0.00036 0.02171 2.08755 A3 2.03517 0.00212 -0.01271 0.01806 0.00588 2.04105 A4 2.12354 0.00434 0.02377 0.01268 0.03551 2.15905 A5 2.12025 -0.00413 -0.00891 -0.01107 -0.02578 2.09447 A6 2.03187 0.00022 -0.00845 0.00719 -0.00226 2.02961 A7 1.74334 0.00381 0.02957 0.09148 0.12066 1.86400 A8 2.07569 -0.00823 -0.05363 -0.06572 -0.12206 1.95363 A9 2.00193 0.00470 0.00128 0.01403 0.00587 2.00780 A10 1.78620 0.00130 0.00908 0.01203 0.02655 1.81276 A11 1.83839 -0.00009 0.03065 0.01048 0.03672 1.87511 A12 1.96810 -0.00016 0.00820 -0.02988 -0.03164 1.93646 A13 1.93937 -0.00252 -0.00174 -0.02340 -0.02634 1.91303 A14 1.86733 0.00019 0.00752 0.00451 0.01229 1.87962 A15 1.99065 0.00367 0.00204 0.02450 0.02788 2.01854 A16 1.85477 0.00030 -0.00246 -0.00432 -0.00646 1.84831 A17 1.86266 0.00078 0.00481 0.01447 0.01916 1.88182 A18 1.94522 -0.00273 -0.01080 -0.01851 -0.02993 1.91529 A19 1.91939 -0.00004 -0.00589 -0.00328 -0.00919 1.91020 A20 1.89115 0.00346 0.01194 0.01775 0.03013 1.92128 A21 1.97045 -0.00445 -0.01959 -0.00321 -0.02323 1.94722 A22 1.85155 -0.00077 -0.00325 0.00113 -0.00218 1.84937 A23 1.86760 0.00212 0.01597 0.00460 0.02101 1.88861 A24 1.95988 -0.00016 0.00136 -0.01704 -0.01581 1.94407 A25 1.84135 0.00130 0.03110 0.01600 0.04070 1.88205 A26 1.82232 0.00857 0.05035 0.08465 0.13523 1.95755 A27 2.05138 -0.00724 -0.07162 -0.05949 -0.12841 1.92298 A28 1.92814 -0.00238 -0.00382 -0.00518 -0.01663 1.91151 A29 1.93738 0.00121 0.00206 -0.01682 -0.01649 1.92089 A30 1.87921 -0.00110 -0.00250 -0.01232 -0.01009 1.86912 D1 -0.02755 0.00027 -0.00318 0.00411 -0.00044 -0.02799 D2 2.97781 0.00416 0.03930 0.08395 0.12373 3.10153 D3 3.06864 0.00369 0.04135 0.05864 0.09708 -3.11747 D4 -0.20919 0.00758 0.08383 0.13849 0.22125 0.01206 D5 0.94324 -0.00423 -0.04972 -0.09988 -0.15459 0.78866 D6 2.97639 -0.00260 -0.02488 -0.06180 -0.08170 2.89469 D7 -1.22687 -0.00189 -0.02845 -0.04959 -0.08128 -1.30815 D8 -2.23995 -0.00125 -0.00918 -0.05077 -0.06417 -2.30412 D9 -0.20681 0.00038 0.01566 -0.01270 0.00871 -0.19809 D10 1.87312 0.00109 0.01208 -0.00049 0.00913 1.88225 D11 1.52085 -0.00135 -0.01853 -0.03509 -0.04856 1.47229 D12 -2.84013 -0.00049 -0.00623 0.01361 0.00219 -2.83794 D13 -0.43498 -0.00517 -0.06985 -0.10439 -0.17159 -0.60657 D14 -1.75016 0.00268 0.02571 0.04127 0.06967 -1.68050 D15 0.17204 0.00353 0.03802 0.08997 0.12042 0.29246 D16 2.57718 -0.00114 -0.02561 -0.02803 -0.05336 2.52383 D17 -1.84924 0.00276 0.01808 0.04630 0.06556 -1.78368 D18 2.41637 0.00361 0.01760 0.06112 0.08007 2.49644 D19 0.25698 0.00452 0.02451 0.06520 0.09051 0.34749 D20 2.53523 -0.00381 -0.03359 -0.07467 -0.10840 2.42683 D21 0.51766 -0.00296 -0.03408 -0.05986 -0.09389 0.42377 D22 -1.64174 -0.00205 -0.02717 -0.05577 -0.08345 -1.72519 D23 0.60109 -0.00521 -0.06321 -0.08108 -0.14479 0.45630 D24 -1.41648 -0.00436 -0.06369 -0.06626 -0.13028 -1.54677 D25 2.70731 -0.00346 -0.05678 -0.06218 -0.11984 2.58747 D26 -1.60462 -0.00073 -0.02856 -0.02140 -0.04967 -1.65428 D27 2.66196 -0.00173 -0.02829 -0.03094 -0.05897 2.60299 D28 0.47977 -0.00099 -0.02546 -0.01994 -0.04439 0.43538 D29 0.54388 -0.00099 -0.02600 -0.02473 -0.05045 0.49343 D30 -1.47273 -0.00199 -0.02572 -0.03427 -0.05976 -1.53248 D31 2.62827 -0.00125 -0.02290 -0.02327 -0.04517 2.58310 D32 2.56182 -0.00160 -0.03177 -0.03116 -0.06296 2.49886 D33 0.54521 -0.00260 -0.03149 -0.04069 -0.07226 0.47295 D34 -1.63698 -0.00186 -0.02867 -0.02970 -0.05768 -1.69466 D35 -1.05859 0.00594 0.03224 0.05724 0.09049 -0.96810 D36 -3.01837 -0.00359 -0.03842 -0.04685 -0.08438 -3.10275 D37 1.18143 -0.00145 -0.03413 -0.01724 -0.05142 1.13002 D38 1.05546 0.00459 0.02403 0.05430 0.07880 1.13427 D39 -0.90432 -0.00493 -0.04663 -0.04979 -0.09607 -1.00038 D40 -2.98770 -0.00279 -0.04234 -0.02018 -0.06310 -3.05080 D41 3.08023 0.00486 0.03028 0.04923 0.08012 -3.12283 D42 1.12045 -0.00467 -0.04037 -0.05485 -0.09475 1.02570 D43 -0.96292 -0.00253 -0.03608 -0.02524 -0.06179 -1.02471 Item Value Threshold Converged? Maximum Force 0.017816 0.000450 NO RMS Force 0.004514 0.000300 NO Maximum Displacement 0.210976 0.001800 NO RMS Displacement 0.059517 0.001200 NO Predicted change in Energy=-1.428593D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.737683 1.271894 -0.045891 2 6 0 -0.584133 1.322531 -0.248915 3 1 0 1.412234 2.082305 -0.300791 4 1 0 -1.096586 2.183719 -0.660744 5 6 0 -1.430897 0.149890 0.081227 6 1 0 -1.668442 0.219062 1.178101 7 1 0 -2.406161 0.203584 -0.400920 8 6 0 -0.768177 -1.225463 -0.163442 9 1 0 -1.155643 -1.662738 -1.105089 10 1 0 -1.097267 -1.905874 0.644685 11 6 0 0.772336 -1.219553 -0.244475 12 1 0 1.086234 -1.147636 -1.306708 13 1 0 1.175353 -2.178541 0.127094 14 6 0 1.376216 -0.021406 0.519208 15 1 0 2.488023 -0.027501 0.404655 16 1 0 1.161523 -0.112180 1.593863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.338275 0.000000 3 H 1.084785 2.136686 0.000000 4 H 2.138694 1.083447 2.536538 0.000000 5 C 2.444953 1.483608 3.458838 2.190605 0.000000 6 H 2.897594 2.104696 3.892218 2.751045 1.124431 7 H 3.339325 2.143580 4.256731 2.388186 1.089261 8 C 2.918600 2.556062 3.964138 3.460880 1.546175 9 H 3.649472 3.157766 4.611533 3.872488 2.183742 10 H 3.733918 3.388867 4.805943 4.292891 2.157535 11 C 2.499589 2.881357 3.363764 3.904922 2.614516 12 H 2.750504 3.163981 3.398627 4.034836 3.153711 13 H 3.482381 3.936327 4.288824 4.981135 3.495173 14 C 1.549092 2.497828 2.258162 3.517046 2.846235 15 H 2.226007 3.418754 2.471084 4.344420 3.936243 16 H 2.187257 2.915740 2.910041 3.931089 3.012871 6 7 8 9 10 6 H 0.000000 7 H 1.742922 0.000000 8 C 2.167226 2.186679 0.000000 9 H 3.002848 2.354317 1.108169 0.000000 10 H 2.264095 2.693753 1.106493 1.767550 0.000000 11 C 3.170289 3.486064 1.542654 2.157353 2.181068 12 H 3.953528 3.852671 2.179898 2.309111 3.024986 13 H 3.865266 4.333654 2.184050 2.686609 2.346710 14 C 3.124405 3.899184 2.552291 3.426751 3.112087 15 H 4.234998 4.965419 3.515777 4.269617 4.054652 16 H 2.879458 4.099663 2.837474 3.880442 3.036512 11 12 13 14 15 11 C 0.000000 12 H 1.109975 0.000000 13 H 1.104601 1.768190 0.000000 14 C 1.543839 2.164822 2.201666 0.000000 15 H 2.187679 2.479613 2.535176 1.117709 0.000000 16 H 2.181107 3.080771 2.534058 1.099644 1.783533 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 -0.079968 -1.470480 -0.125577 2 6 0 1.141766 -0.927890 -0.188358 3 1 0 -0.303225 -2.478554 -0.458296 4 1 0 2.015673 -1.454880 -0.552261 5 6 0 1.352791 0.476480 0.240950 6 1 0 1.496167 0.457384 1.356039 7 1 0 2.291482 0.880520 -0.136008 8 6 0 0.177929 1.435934 -0.058725 9 1 0 0.417085 2.049779 -0.949813 10 1 0 0.099595 2.145917 0.786329 11 6 0 -1.188635 0.762826 -0.302055 12 1 0 -1.341324 0.619980 -1.392159 13 1 0 -2.004122 1.427629 0.034340 14 6 0 -1.270439 -0.618926 0.381690 15 1 0 -2.256185 -1.092313 0.150424 16 1 0 -1.215810 -0.503125 1.473854 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6289794 4.5311561 2.5765297 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2831185248 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\YXZ_EXP_REACTANT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.909078 -0.000066 0.002133 -0.416621 Ang= -49.24 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.909848673558E-03 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 1.0000 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 0.012666188 -0.018253958 0.008217324 2 6 0.010758351 0.001290813 -0.003913614 3 1 -0.000173548 -0.002003707 0.002802474 4 1 0.000755100 0.001942139 -0.000025846 5 6 -0.001021057 -0.008627725 0.015474992 6 1 0.000311257 -0.000385330 -0.002562369 7 1 -0.005837591 -0.001010090 -0.006529790 8 6 0.000334127 -0.001464804 -0.002675983 9 1 -0.000972548 0.001119039 0.000666609 10 1 0.000946932 -0.000673263 -0.000258397 11 6 -0.002640347 0.006613005 0.001370758 12 1 -0.000740602 -0.000497519 0.000938825 13 1 -0.000054893 0.001784931 0.001118538 14 6 -0.005655030 0.015050317 -0.016920303 15 1 -0.008279678 0.003172143 0.000538973 16 1 -0.000396658 0.001944009 0.001757810 ------------------------------------------------------------------- Cartesian Forces: Max 0.018253958 RMS 0.006145002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028890989 RMS 0.003911681 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -9.07D-03 DEPred=-1.43D-02 R= 6.35D-01 TightC=F SS= 1.41D+00 RLast= 6.76D-01 DXNew= 1.4270D+00 2.0286D+00 Trust test= 6.35D-01 RLast= 6.76D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00319 0.00694 0.01314 0.01860 0.02709 Eigenvalues --- 0.02964 0.03197 0.03615 0.04646 0.04751 Eigenvalues --- 0.05176 0.06003 0.06250 0.07700 0.08137 Eigenvalues --- 0.08556 0.08793 0.10062 0.11296 0.11512 Eigenvalues --- 0.12713 0.15894 0.16136 0.18608 0.19990 Eigenvalues --- 0.21631 0.25953 0.26404 0.27545 0.27893 Eigenvalues --- 0.30524 0.33724 0.34120 0.34176 0.34204 Eigenvalues --- 0.34234 0.34331 0.34834 0.35313 0.36613 Eigenvalues --- 0.43381 0.57433 RFO step: Lambda=-4.42043435D-03 EMin= 3.19300027D-03 Quartic linear search produced a step of -0.14113. Iteration 1 RMS(Cart)= 0.02359989 RMS(Int)= 0.00047128 Iteration 2 RMS(Cart)= 0.00041570 RMS(Int)= 0.00028059 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00028059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52897 -0.00247 -0.00122 0.00428 0.00317 2.53214 R2 2.04995 -0.00226 -0.00383 0.00515 0.00132 2.05127 R3 2.92736 -0.02889 -0.01627 -0.08808 -0.10430 2.82306 R4 2.04742 0.00120 0.00300 -0.00196 0.00103 2.04845 R5 2.80361 0.01033 0.00884 0.01070 0.01962 2.82323 R6 2.12487 -0.00259 0.01116 -0.02772 -0.01657 2.10830 R7 2.05840 0.00807 0.00002 0.02216 0.02218 2.08058 R8 2.92185 -0.00418 -0.00204 -0.00871 -0.01093 2.91092 R9 2.09414 -0.00067 -0.00016 -0.00168 -0.00184 2.09230 R10 2.09097 -0.00006 -0.00045 0.00065 0.00020 2.09116 R11 2.91519 -0.00260 -0.00138 -0.00553 -0.00706 2.90813 R12 2.09755 -0.00114 -0.00001 -0.00345 -0.00347 2.09408 R13 2.08739 -0.00119 0.00032 -0.00430 -0.00398 2.08341 R14 2.91743 -0.00415 -0.00001 -0.01272 -0.01261 2.90482 R15 2.11216 -0.00831 -0.00250 -0.01525 -0.01775 2.09442 R16 2.07803 0.00163 -0.00408 0.01513 0.01104 2.08907 A1 2.15348 0.00153 0.00393 -0.00386 0.00014 2.15362 A2 2.08755 0.00067 -0.00306 0.00503 0.00235 2.08989 A3 2.04105 -0.00220 -0.00083 -0.00127 -0.00205 2.03900 A4 2.15905 -0.00235 -0.00501 -0.00324 -0.00819 2.15086 A5 2.09447 0.00141 0.00364 0.00131 0.00534 2.09981 A6 2.02961 0.00095 0.00032 0.00241 0.00276 2.03238 A7 1.86400 0.00065 -0.01703 0.02975 0.01293 1.87693 A8 1.95363 0.00296 0.01723 -0.02954 -0.01248 1.94115 A9 2.00780 -0.00462 -0.00083 -0.01586 -0.01592 1.99188 A10 1.81276 0.00039 -0.00375 0.02511 0.02080 1.83355 A11 1.87511 0.00180 -0.00518 0.01895 0.01430 1.88940 A12 1.93646 -0.00063 0.00447 -0.01885 -0.01376 1.92270 A13 1.91303 0.00176 0.00372 -0.01259 -0.00874 1.90429 A14 1.87962 0.00061 -0.00173 0.01296 0.01128 1.89090 A15 2.01854 -0.00421 -0.00394 -0.00904 -0.01317 2.00536 A16 1.84831 -0.00060 0.00091 0.00009 0.00097 1.84929 A17 1.88182 0.00116 -0.00270 0.01643 0.01373 1.89556 A18 1.91529 0.00156 0.00422 -0.00744 -0.00316 1.91214 A19 1.91020 0.00004 0.00130 -0.00209 -0.00098 1.90922 A20 1.92128 -0.00241 -0.00425 0.00388 -0.00027 1.92100 A21 1.94722 0.00419 0.00328 0.01168 0.01512 1.96235 A22 1.84937 0.00099 0.00031 0.00233 0.00264 1.85201 A23 1.88861 -0.00230 -0.00296 0.00492 0.00187 1.89048 A24 1.94407 -0.00068 0.00223 -0.02103 -0.01889 1.92518 A25 1.88205 0.00254 -0.00574 0.02620 0.02099 1.90304 A26 1.95755 -0.00451 -0.01908 0.01730 -0.00193 1.95562 A27 1.92298 -0.00016 0.01812 -0.03627 -0.01851 1.90446 A28 1.91151 0.00202 0.00235 0.00242 0.00537 1.91688 A29 1.92089 -0.00020 0.00233 -0.00109 0.00172 1.92261 A30 1.86912 0.00031 0.00142 -0.00904 -0.00817 1.86095 D1 -0.02799 -0.00005 0.00006 0.02360 0.02397 -0.00402 D2 3.10153 0.00094 -0.01746 0.07254 0.05514 -3.12651 D3 -3.11747 0.00011 -0.01370 0.02593 0.01271 -3.10476 D4 0.01206 0.00110 -0.03122 0.07487 0.04388 0.05594 D5 0.78866 -0.00092 0.02182 -0.06212 -0.03971 0.74894 D6 2.89469 0.00050 0.01153 -0.03106 -0.02000 2.87469 D7 -1.30815 -0.00214 0.01147 -0.05560 -0.04357 -1.35172 D8 -2.30412 -0.00088 0.00906 -0.05985 -0.05030 -2.35442 D9 -0.19809 0.00054 -0.00123 -0.02879 -0.03059 -0.22868 D10 1.88225 -0.00209 -0.00129 -0.05332 -0.05415 1.82810 D11 1.47229 -0.00131 0.00685 -0.01543 -0.00915 1.46314 D12 -2.83794 0.00100 -0.00031 0.01649 0.01658 -2.82136 D13 -0.60657 -0.00124 0.02422 -0.05060 -0.02645 -0.63301 D14 -1.68050 -0.00042 -0.00983 0.02994 0.01989 -1.66061 D15 0.29246 0.00190 -0.01699 0.06186 0.04562 0.33807 D16 2.52383 -0.00034 0.00753 -0.00523 0.00260 2.52642 D17 -1.78368 -0.00101 -0.00925 0.00871 -0.00070 -1.78438 D18 2.49644 -0.00153 -0.01130 0.00809 -0.00336 2.49308 D19 0.34749 -0.00112 -0.01277 0.01398 0.00118 0.34867 D20 2.42683 -0.00026 0.01530 -0.03250 -0.01717 2.40966 D21 0.42377 -0.00078 0.01325 -0.03311 -0.01983 0.40393 D22 -1.72519 -0.00037 0.01178 -0.02723 -0.01530 -1.74048 D23 0.45630 -0.00139 0.02043 -0.06312 -0.04261 0.41369 D24 -1.54677 -0.00191 0.01839 -0.06373 -0.04527 -1.59204 D25 2.58747 -0.00151 0.01691 -0.05785 -0.04074 2.54673 D26 -1.65428 -0.00193 0.00701 -0.03278 -0.02569 -1.67997 D27 2.60299 -0.00177 0.00832 -0.03660 -0.02815 2.57483 D28 0.43538 -0.00212 0.00626 -0.02062 -0.01430 0.42108 D29 0.49343 -0.00165 0.00712 -0.04270 -0.03564 0.45779 D30 -1.53248 -0.00149 0.00843 -0.04653 -0.03811 -1.57059 D31 2.58310 -0.00184 0.00637 -0.03055 -0.02426 2.55884 D32 2.49886 -0.00092 0.00888 -0.03752 -0.02863 2.47023 D33 0.47295 -0.00076 0.01020 -0.04135 -0.03110 0.44185 D34 -1.69466 -0.00111 0.00814 -0.02537 -0.01725 -1.71190 D35 -0.96810 -0.00308 -0.01277 0.02172 0.00903 -0.95908 D36 -3.10275 -0.00037 0.01191 -0.01719 -0.00537 -3.10812 D37 1.13002 -0.00184 0.00726 -0.00699 0.00037 1.13039 D38 1.13427 -0.00195 -0.01112 0.02951 0.01849 1.15276 D39 -1.00038 0.00076 0.01356 -0.00940 0.00410 -0.99629 D40 -3.05080 -0.00071 0.00891 0.00081 0.00983 -3.04097 D41 -3.12283 -0.00251 -0.01131 0.02354 0.01234 -3.11049 D42 1.02570 0.00020 0.01337 -0.01537 -0.00205 1.02365 D43 -1.02471 -0.00127 0.00872 -0.00517 0.00368 -1.02103 Item Value Threshold Converged? Maximum Force 0.028891 0.000450 NO RMS Force 0.003912 0.000300 NO Maximum Displacement 0.098974 0.001800 NO RMS Displacement 0.023622 0.001200 NO Predicted change in Energy=-2.667131D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.754572 1.252306 -0.031080 2 6 0 -0.566216 1.304434 -0.250785 3 1 0 1.429266 2.074395 -0.248416 4 1 0 -1.066490 2.174549 -0.660259 5 6 0 -1.434234 0.137851 0.092196 6 1 0 -1.683814 0.211912 1.177061 7 1 0 -2.402598 0.194927 -0.428577 8 6 0 -0.776158 -1.232035 -0.159111 9 1 0 -1.176356 -1.659447 -1.098817 10 1 0 -1.090034 -1.922226 0.646913 11 6 0 0.760072 -1.206598 -0.246362 12 1 0 1.067353 -1.154241 -1.309757 13 1 0 1.176904 -2.148599 0.146549 14 6 0 1.369767 -0.004364 0.492410 15 1 0 2.471645 -0.009208 0.373192 16 1 0 1.168618 -0.081561 1.576700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339950 0.000000 3 H 1.085485 2.138877 0.000000 4 H 2.136039 1.083994 2.531490 0.000000 5 C 2.459284 1.493990 3.473593 2.202171 0.000000 6 H 2.913374 2.116925 3.897704 2.758401 1.115665 7 H 3.353174 2.152886 4.271773 2.399534 1.100996 8 C 2.920870 2.546793 3.975469 3.455467 1.540392 9 H 3.653334 3.142613 4.631849 3.860561 2.171473 10 H 3.733618 3.389923 4.808478 4.300327 2.161042 11 C 2.468317 2.839778 3.348543 3.865203 2.595601 12 H 2.743049 3.136089 3.417824 4.006991 3.145300 13 H 3.431629 3.888416 4.248925 4.936939 3.471146 14 C 1.493897 2.452207 2.207624 3.465783 2.835986 15 H 2.168684 3.368025 2.411296 4.284298 3.918733 16 H 2.129693 2.875818 2.836747 3.884549 3.004452 6 7 8 9 10 6 H 0.000000 7 H 1.759264 0.000000 8 C 2.166605 2.180399 0.000000 9 H 2.989836 2.321981 1.107198 0.000000 10 H 2.277756 2.713271 1.106597 1.767506 0.000000 11 C 3.163998 3.464095 1.538916 2.163678 2.175536 12 H 3.952159 3.825872 2.174529 2.309536 3.012089 13 H 3.849374 4.316911 2.178984 2.707035 2.332514 14 C 3.136858 3.888274 2.556687 3.428417 3.122929 15 H 4.238271 4.943961 3.510965 4.265912 4.052175 16 H 2.895204 4.105017 2.849348 3.891917 3.058440 11 12 13 14 15 11 C 0.000000 12 H 1.108139 0.000000 13 H 1.102495 1.766799 0.000000 14 C 1.537166 2.159046 2.180496 0.000000 15 H 2.178778 2.472944 2.510920 1.108319 0.000000 16 H 2.180865 3.080996 2.513573 1.105488 1.775259 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 -0.939816 -1.126446 -0.112983 2 6 0 0.368751 -1.401560 -0.199191 3 1 0 -1.717615 -1.823764 -0.408031 4 1 0 0.754434 -2.345236 -0.567656 5 6 0 1.381313 -0.396810 0.244881 6 1 0 1.503429 -0.507598 1.348294 7 1 0 2.374061 -0.618536 -0.176403 8 6 0 0.992080 1.063461 -0.053302 9 1 0 1.551791 1.413471 -0.942180 10 1 0 1.334139 1.694001 0.789296 11 6 0 -0.509617 1.297253 -0.295191 12 1 0 -0.711759 1.293259 -1.384730 13 1 0 -0.799708 2.297639 0.066153 14 6 0 -1.384713 0.218085 0.362443 15 1 0 -2.452187 0.408307 0.132908 16 1 0 -1.284575 0.264555 1.462406 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6599730 4.6001921 2.6006241 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7032679584 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\YXZ_EXP_REACTANT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.951542 -0.001408 -0.001233 0.307513 Ang= -35.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.163327708194E-02 A.U. after 12 cycles NFock= 11 Conv=0.74D-08 -V/T= 0.9999 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 -0.001780926 0.005533560 -0.003792716 2 6 0.004607743 0.002013139 -0.000407114 3 1 -0.000906537 0.000339445 0.000500818 4 1 0.000122247 0.000858846 0.000113735 5 6 -0.001740800 -0.001497611 0.005063111 6 1 -0.000246339 0.000400374 -0.000503225 7 1 -0.001601469 -0.000285202 -0.002445023 8 6 0.000041903 -0.002410160 -0.001181402 9 1 -0.000032257 -0.000050165 0.000135946 10 1 0.000317832 -0.000450434 -0.000189671 11 6 -0.001256887 0.000023307 -0.000574581 12 1 -0.000307412 -0.000477747 -0.000275754 13 1 0.000168395 -0.000676448 0.000685541 14 6 0.003423582 -0.003174955 -0.000041216 15 1 -0.001404625 0.000793927 0.000417002 16 1 0.000595551 -0.000939874 0.002494550 ------------------------------------------------------------------- Cartesian Forces: Max 0.005533560 RMS 0.001816939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005497666 RMS 0.001050152 Search for a local minimum. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.54D-03 DEPred=-2.67D-03 R= 9.54D-01 TightC=F SS= 1.41D+00 RLast= 2.24D-01 DXNew= 2.4000D+00 6.7203D-01 Trust test= 9.54D-01 RLast= 2.24D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00318 0.00668 0.01318 0.01836 0.02767 Eigenvalues --- 0.02964 0.03304 0.03608 0.04611 0.04751 Eigenvalues --- 0.05145 0.05907 0.06220 0.07818 0.08289 Eigenvalues --- 0.08676 0.08738 0.10053 0.11184 0.11382 Eigenvalues --- 0.12633 0.15880 0.16146 0.18605 0.20011 Eigenvalues --- 0.21745 0.25996 0.26339 0.27124 0.29099 Eigenvalues --- 0.32157 0.33620 0.34038 0.34157 0.34204 Eigenvalues --- 0.34231 0.34298 0.34926 0.35180 0.37868 Eigenvalues --- 0.42921 0.57116 RFO step: Lambda=-4.74036510D-04 EMin= 3.17797066D-03 Quartic linear search produced a step of -0.02610. Iteration 1 RMS(Cart)= 0.01614439 RMS(Int)= 0.00015147 Iteration 2 RMS(Cart)= 0.00016461 RMS(Int)= 0.00002481 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002481 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53214 -0.00182 -0.00008 -0.00425 -0.00432 2.52782 R2 2.05127 -0.00041 -0.00003 -0.00249 -0.00252 2.04875 R3 2.82306 0.00550 0.00272 0.00893 0.01163 2.83469 R4 2.04845 0.00059 -0.00003 0.00219 0.00216 2.05061 R5 2.82323 0.00494 -0.00051 0.01380 0.01332 2.83655 R6 2.10830 -0.00041 0.00043 -0.00017 0.00027 2.10857 R7 2.08058 0.00255 -0.00058 0.00930 0.00872 2.08930 R8 2.91092 0.00245 0.00029 0.00697 0.00727 2.91819 R9 2.09230 -0.00008 0.00005 -0.00026 -0.00021 2.09209 R10 2.09116 0.00005 -0.00001 0.00022 0.00022 2.09138 R11 2.90813 0.00020 0.00018 -0.00073 -0.00056 2.90757 R12 2.09408 0.00016 0.00009 0.00036 0.00045 2.09453 R13 2.08341 0.00089 0.00010 0.00239 0.00249 2.08591 R14 2.90482 0.00219 0.00033 0.00728 0.00759 2.91241 R15 2.09442 -0.00144 0.00046 -0.00648 -0.00601 2.08841 R16 2.08907 0.00240 -0.00029 0.00674 0.00645 2.09552 A1 2.15362 -0.00027 0.00000 -0.00135 -0.00133 2.15229 A2 2.08989 -0.00096 -0.00006 -0.00200 -0.00215 2.08775 A3 2.03900 0.00124 0.00005 0.00370 0.00378 2.04277 A4 2.15086 -0.00091 0.00021 -0.00848 -0.00826 2.14260 A5 2.09981 0.00079 -0.00014 0.00853 0.00837 2.10818 A6 2.03238 0.00012 -0.00007 -0.00010 -0.00016 2.03222 A7 1.87693 -0.00022 -0.00034 0.00354 0.00318 1.88011 A8 1.94115 0.00005 0.00033 -0.00718 -0.00688 1.93428 A9 1.99188 0.00006 0.00042 -0.00040 0.00000 1.99188 A10 1.83355 0.00031 -0.00054 0.00608 0.00556 1.83912 A11 1.88940 0.00047 -0.00037 0.00673 0.00635 1.89575 A12 1.92270 -0.00061 0.00036 -0.00739 -0.00706 1.91564 A13 1.90429 0.00032 0.00023 -0.00017 0.00006 1.90436 A14 1.89090 0.00043 -0.00029 0.00544 0.00517 1.89606 A15 2.00536 -0.00063 0.00034 -0.00147 -0.00117 2.00419 A16 1.84929 -0.00019 -0.00003 -0.00160 -0.00164 1.84765 A17 1.89556 0.00005 -0.00036 0.00026 -0.00009 1.89547 A18 1.91214 0.00005 0.00008 -0.00250 -0.00241 1.90973 A19 1.90922 -0.00063 0.00003 -0.00436 -0.00440 1.90482 A20 1.92100 -0.00029 0.00001 -0.00530 -0.00525 1.91576 A21 1.96235 0.00094 -0.00039 0.01082 0.01035 1.97270 A22 1.85201 0.00019 -0.00007 -0.00052 -0.00061 1.85140 A23 1.89048 0.00006 -0.00005 0.00497 0.00495 1.89543 A24 1.92518 -0.00031 0.00049 -0.00611 -0.00558 1.91961 A25 1.90304 0.00001 -0.00055 0.00765 0.00701 1.91005 A26 1.95562 -0.00076 0.00005 -0.01175 -0.01165 1.94397 A27 1.90446 0.00085 0.00048 0.00590 0.00637 1.91083 A28 1.91688 0.00088 -0.00014 0.00564 0.00555 1.92243 A29 1.92261 -0.00060 -0.00004 -0.00056 -0.00062 1.92199 A30 1.86095 -0.00040 0.00021 -0.00715 -0.00694 1.85401 D1 -0.00402 0.00019 -0.00063 0.01656 0.01593 0.01191 D2 -3.12651 0.00017 -0.00144 0.02006 0.01861 -3.10790 D3 -3.10476 0.00003 -0.00033 0.00572 0.00539 -3.09937 D4 0.05594 0.00001 -0.00115 0.00921 0.00807 0.06401 D5 0.74894 -0.00045 0.00104 -0.02367 -0.02259 0.72636 D6 2.87469 0.00017 0.00052 -0.01898 -0.01846 2.85623 D7 -1.35172 -0.00024 0.00114 -0.03116 -0.03002 -1.38174 D8 -2.35442 -0.00057 0.00131 -0.03371 -0.03237 -2.38679 D9 -0.22868 0.00005 0.00080 -0.02902 -0.02824 -0.25692 D10 1.82810 -0.00035 0.00141 -0.04120 -0.03980 1.78830 D11 1.46314 0.00038 0.00024 0.01443 0.01467 1.47781 D12 -2.82136 0.00065 -0.00043 0.01995 0.01950 -2.80186 D13 -0.63301 -0.00009 0.00069 0.00372 0.00440 -0.62861 D14 -1.66061 0.00039 -0.00052 0.01780 0.01729 -1.64332 D15 0.33807 0.00065 -0.00119 0.02332 0.02212 0.36019 D16 2.52642 -0.00009 -0.00007 0.00708 0.00701 2.53344 D17 -1.78438 0.00008 0.00002 -0.00296 -0.00293 -1.78731 D18 2.49308 -0.00009 0.00009 -0.00389 -0.00381 2.48927 D19 0.34867 -0.00005 -0.00003 -0.00378 -0.00382 0.34485 D20 2.40966 0.00000 0.00045 -0.01192 -0.01148 2.39818 D21 0.40393 -0.00018 0.00052 -0.01286 -0.01235 0.39158 D22 -1.74048 -0.00013 0.00040 -0.01274 -0.01236 -1.75284 D23 0.41369 -0.00030 0.00111 -0.01897 -0.01784 0.39585 D24 -1.59204 -0.00048 0.00118 -0.01990 -0.01871 -1.61075 D25 2.54673 -0.00043 0.00106 -0.01979 -0.01872 2.52801 D26 -1.67997 -0.00032 0.00067 -0.02118 -0.02048 -1.70045 D27 2.57483 -0.00001 0.00073 -0.01498 -0.01424 2.56059 D28 0.42108 -0.00007 0.00037 -0.01086 -0.01048 0.41060 D29 0.45779 -0.00030 0.00093 -0.02222 -0.02127 0.43652 D30 -1.57059 0.00000 0.00099 -0.01602 -0.01504 -1.58563 D31 2.55884 -0.00005 0.00063 -0.01190 -0.01127 2.54756 D32 2.47023 -0.00047 0.00075 -0.02534 -0.02456 2.44567 D33 0.44185 -0.00016 0.00081 -0.01914 -0.01833 0.42352 D34 -1.71190 -0.00022 0.00045 -0.01502 -0.01457 -1.72647 D35 -0.95908 -0.00020 -0.00024 0.02004 0.01984 -0.93924 D36 -3.10812 0.00016 0.00014 0.02599 0.02614 -3.08198 D37 1.13039 0.00048 -0.00001 0.03168 0.03167 1.16205 D38 1.15276 -0.00036 -0.00048 0.02481 0.02437 1.17713 D39 -0.99629 0.00001 -0.00011 0.03077 0.03068 -0.96561 D40 -3.04097 0.00032 -0.00026 0.03645 0.03621 -3.00476 D41 -3.11049 -0.00027 -0.00032 0.02369 0.02340 -3.08709 D42 1.02365 0.00010 0.00005 0.02964 0.02970 1.05335 D43 -1.02103 0.00041 -0.00010 0.03533 0.03523 -0.98580 Item Value Threshold Converged? Maximum Force 0.005498 0.000450 NO RMS Force 0.001050 0.000300 NO Maximum Displacement 0.072283 0.001800 NO RMS Displacement 0.016124 0.001200 NO Predicted change in Energy=-2.384236D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755651 1.262100 -0.027020 2 6 0 -0.563219 1.308068 -0.245688 3 1 0 1.421711 2.093914 -0.226602 4 1 0 -1.061138 2.182966 -0.650847 5 6 0 -1.439268 0.136761 0.091506 6 1 0 -1.706192 0.212254 1.172281 7 1 0 -2.400039 0.195015 -0.452461 8 6 0 -0.780152 -1.237145 -0.158747 9 1 0 -1.177400 -1.663689 -1.099965 10 1 0 -1.093822 -1.931362 0.644051 11 6 0 0.756026 -1.211375 -0.241471 12 1 0 1.062122 -1.180195 -1.306289 13 1 0 1.167662 -2.150342 0.167553 14 6 0 1.378677 -0.002910 0.484587 15 1 0 2.474810 0.002284 0.343897 16 1 0 1.206868 -0.084249 1.577075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337665 0.000000 3 H 1.084151 2.134917 0.000000 4 H 2.130229 1.085138 2.520408 0.000000 5 C 2.469434 1.501039 3.480925 2.209304 0.000000 6 H 2.932775 2.125519 3.909130 2.761086 1.115805 7 H 3.358281 2.157672 4.273477 2.404986 1.105611 8 C 2.936371 2.555920 3.993591 3.466738 1.544241 9 H 3.667171 3.152514 4.651637 3.874529 2.174811 10 H 3.750878 3.401041 4.825847 4.313412 2.168357 11 C 2.482754 2.843944 3.371690 3.871850 2.597626 12 H 2.774033 3.155639 3.466240 4.030966 3.153594 13 H 3.442728 3.889385 4.270083 4.941142 3.468819 14 C 1.500051 2.454164 2.214568 3.466981 2.848654 15 H 2.163383 3.358914 2.410271 4.271747 3.924512 16 H 2.142283 2.897278 2.836160 3.904837 3.042663 6 7 8 9 10 6 H 0.000000 7 H 1.766778 0.000000 8 C 2.174844 2.182060 0.000000 9 H 2.993641 2.317086 1.107085 0.000000 10 H 2.291095 2.725807 1.106712 1.766417 0.000000 11 C 3.176150 3.461675 1.538620 2.163270 2.173584 12 H 3.968096 3.821882 2.171191 2.300390 3.002694 13 H 3.853618 4.314349 2.175863 2.709751 2.321489 14 C 3.167907 3.898195 2.568610 3.435480 3.139683 15 H 4.267445 4.943226 3.519036 4.266011 4.069916 16 H 2.955959 4.148106 2.879323 3.917386 3.094436 11 12 13 14 15 11 C 0.000000 12 H 1.108379 0.000000 13 H 1.103814 1.767636 0.000000 14 C 1.541182 2.166436 2.180941 0.000000 15 H 2.183997 2.473269 2.524585 1.105137 0.000000 16 H 2.186500 3.088015 2.501405 1.108902 1.770845 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 -1.075278 -1.010747 -0.111521 2 6 0 0.189403 -1.438247 -0.196212 3 1 0 -1.929120 -1.618323 -0.389349 4 1 0 0.452262 -2.425721 -0.561345 5 6 0 1.327156 -0.563996 0.244609 6 1 0 1.450381 -0.696363 1.345661 7 1 0 2.280173 -0.905128 -0.200098 8 6 0 1.120857 0.937497 -0.051428 9 1 0 1.717157 1.216745 -0.941419 10 1 0 1.538548 1.524284 0.788826 11 6 0 -0.340979 1.354242 -0.289569 12 1 0 -0.533865 1.396014 -1.380236 13 1 0 -0.503601 2.378255 0.089058 14 6 0 -1.355567 0.387953 0.352410 15 1 0 -2.386600 0.696681 0.101440 16 1 0 -1.278888 0.433338 1.457727 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6484467 4.5654520 2.5806440 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4684826754 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\YXZ_EXP_REACTANT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998091 -0.000247 0.000700 0.061759 Ang= -7.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.188489719949E-02 A.U. after 12 cycles NFock= 11 Conv=0.27D-08 -V/T= 0.9999 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 -0.000022838 -0.000018428 -0.000858980 2 6 -0.000353590 -0.000628602 0.000414628 3 1 -0.000051640 0.000099129 0.000105638 4 1 -0.000465537 0.000125173 0.000439407 5 6 0.000114859 -0.000283028 0.001780369 6 1 0.000365021 0.000256279 -0.001565818 7 1 0.000320035 -0.000178853 -0.000841029 8 6 -0.000192817 0.000760260 0.000130241 9 1 -0.000095508 0.000196197 0.000179314 10 1 -0.000029242 0.000223736 -0.000109284 11 6 0.000250959 0.001341550 0.000447499 12 1 0.000068456 0.000169954 0.000258890 13 1 0.000303169 -0.000168530 0.000417692 14 6 -0.000167937 -0.001414371 -0.000867982 15 1 -0.000017757 -0.000147634 -0.000109146 16 1 -0.000025632 -0.000332831 0.000178559 ------------------------------------------------------------------- Cartesian Forces: Max 0.001780369 RMS 0.000555801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001875417 RMS 0.000355192 Search for a local minimum. Step number 7 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 5 6 7 DE= -2.52D-04 DEPred=-2.38D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 2.4000D+00 4.3069D-01 Trust test= 1.06D+00 RLast= 1.44D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00315 0.00566 0.01305 0.01687 0.02647 Eigenvalues --- 0.02965 0.03306 0.03538 0.04566 0.04746 Eigenvalues --- 0.05125 0.05869 0.06121 0.07854 0.08424 Eigenvalues --- 0.08692 0.09005 0.10182 0.11156 0.11186 Eigenvalues --- 0.12639 0.15905 0.16329 0.18621 0.20168 Eigenvalues --- 0.21745 0.26125 0.26194 0.27971 0.30103 Eigenvalues --- 0.32182 0.33925 0.34043 0.34190 0.34231 Eigenvalues --- 0.34283 0.34854 0.35168 0.35842 0.38027 Eigenvalues --- 0.46390 0.57433 RFO step: Lambda=-9.16239522D-05 EMin= 3.15170499D-03 Quartic linear search produced a step of 0.07795. Iteration 1 RMS(Cart)= 0.00891534 RMS(Int)= 0.00005300 Iteration 2 RMS(Cart)= 0.00005808 RMS(Int)= 0.00000886 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000886 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52782 0.00019 -0.00034 -0.00027 -0.00060 2.52722 R2 2.04875 0.00002 -0.00020 -0.00007 -0.00027 2.04848 R3 2.83469 0.00055 0.00091 0.00039 0.00129 2.83598 R4 2.05061 0.00015 0.00017 0.00054 0.00071 2.05132 R5 2.83655 -0.00103 0.00104 -0.00152 -0.00048 2.83607 R6 2.10857 -0.00159 0.00002 -0.00654 -0.00652 2.10205 R7 2.08930 0.00013 0.00068 0.00215 0.00283 2.09213 R8 2.91819 -0.00107 0.00057 -0.00355 -0.00298 2.91521 R9 2.09209 -0.00019 -0.00002 -0.00071 -0.00073 2.09136 R10 2.09138 -0.00021 0.00002 -0.00063 -0.00062 2.09077 R11 2.90757 0.00006 -0.00004 0.00006 0.00002 2.90759 R12 2.09453 -0.00023 0.00004 -0.00078 -0.00075 2.09379 R13 2.08591 0.00041 0.00019 0.00148 0.00167 2.08758 R14 2.91241 -0.00188 0.00059 -0.00675 -0.00617 2.90624 R15 2.08841 0.00000 -0.00047 -0.00128 -0.00175 2.08666 R16 2.09552 0.00020 0.00050 0.00198 0.00248 2.09800 A1 2.15229 0.00001 -0.00010 -0.00095 -0.00106 2.15123 A2 2.08775 -0.00015 -0.00017 0.00100 0.00080 2.08855 A3 2.04277 0.00014 0.00029 0.00018 0.00047 2.04324 A4 2.14260 0.00038 -0.00064 0.00069 0.00005 2.14265 A5 2.10818 0.00002 0.00065 0.00268 0.00332 2.11150 A6 2.03222 -0.00040 -0.00001 -0.00338 -0.00338 2.02883 A7 1.88011 -0.00016 0.00025 0.00113 0.00137 1.88149 A8 1.93428 -0.00012 -0.00054 -0.00528 -0.00584 1.92844 A9 1.99188 0.00007 0.00000 0.00032 0.00029 1.99217 A10 1.83912 0.00025 0.00043 0.00556 0.00601 1.84513 A11 1.89575 0.00014 0.00049 0.00339 0.00389 1.89964 A12 1.91564 -0.00016 -0.00055 -0.00432 -0.00489 1.91075 A13 1.90436 -0.00021 0.00001 -0.00265 -0.00264 1.90172 A14 1.89606 -0.00010 0.00040 -0.00059 -0.00019 1.89588 A15 2.00419 0.00016 -0.00009 0.00207 0.00196 2.00616 A16 1.84765 0.00004 -0.00013 -0.00022 -0.00035 1.84730 A17 1.89547 0.00007 -0.00001 0.00131 0.00131 1.89678 A18 1.90973 0.00003 -0.00019 -0.00010 -0.00028 1.90945 A19 1.90482 -0.00004 -0.00034 0.00041 0.00007 1.90489 A20 1.91576 0.00020 -0.00041 0.00063 0.00024 1.91599 A21 1.97270 0.00015 0.00081 0.00339 0.00417 1.97687 A22 1.85140 0.00010 -0.00005 0.00132 0.00126 1.85266 A23 1.89543 -0.00012 0.00039 -0.00099 -0.00060 1.89483 A24 1.91961 -0.00030 -0.00043 -0.00486 -0.00529 1.91432 A25 1.91005 -0.00007 0.00055 0.00259 0.00311 1.91315 A26 1.94397 0.00018 -0.00091 -0.00052 -0.00142 1.94255 A27 1.91083 0.00014 0.00050 0.00149 0.00200 1.91283 A28 1.92243 -0.00007 0.00043 -0.00086 -0.00041 1.92201 A29 1.92199 -0.00022 -0.00005 -0.00246 -0.00251 1.91948 A30 1.85401 0.00004 -0.00054 -0.00038 -0.00093 1.85307 D1 0.01191 0.00007 0.00124 0.00681 0.00805 0.01995 D2 -3.10790 0.00001 0.00145 0.00708 0.00852 -3.09938 D3 -3.09937 -0.00002 0.00042 -0.00212 -0.00170 -3.10106 D4 0.06401 -0.00008 0.00063 -0.00185 -0.00122 0.06279 D5 0.72636 -0.00005 -0.00176 -0.00713 -0.00889 0.71747 D6 2.85623 -0.00007 -0.00144 -0.00679 -0.00823 2.84800 D7 -1.38174 0.00018 -0.00234 -0.00664 -0.00898 -1.39072 D8 -2.38679 -0.00013 -0.00252 -0.01548 -0.01801 -2.40481 D9 -0.25692 -0.00015 -0.00220 -0.01514 -0.01735 -0.27427 D10 1.78830 0.00010 -0.00310 -0.01500 -0.01811 1.77019 D11 1.47781 0.00039 0.00114 0.01457 0.01572 1.49353 D12 -2.80186 0.00053 0.00152 0.01906 0.02057 -2.78129 D13 -0.62861 0.00028 0.00034 0.00927 0.00961 -0.61900 D14 -1.64332 0.00032 0.00135 0.01478 0.01613 -1.62719 D15 0.36019 0.00047 0.00172 0.01927 0.02098 0.38118 D16 2.53344 0.00021 0.00055 0.00948 0.01002 2.54346 D17 -1.78731 -0.00001 -0.00023 -0.00643 -0.00667 -1.79398 D18 2.48927 0.00011 -0.00030 -0.00444 -0.00474 2.48453 D19 0.34485 0.00003 -0.00030 -0.00530 -0.00561 0.33924 D20 2.39818 0.00005 -0.00089 -0.01050 -0.01140 2.38678 D21 0.39158 0.00017 -0.00096 -0.00851 -0.00948 0.38210 D22 -1.75284 0.00009 -0.00096 -0.00937 -0.01034 -1.76318 D23 0.39585 -0.00025 -0.00139 -0.01667 -0.01806 0.37779 D24 -1.61075 -0.00013 -0.00146 -0.01468 -0.01614 -1.62689 D25 2.52801 -0.00020 -0.00146 -0.01554 -0.01700 2.51101 D26 -1.70045 0.00016 -0.00160 -0.00426 -0.00585 -1.70630 D27 2.56059 -0.00006 -0.00111 -0.00643 -0.00754 2.55305 D28 0.41060 0.00008 -0.00082 -0.00299 -0.00381 0.40679 D29 0.43652 0.00005 -0.00166 -0.00527 -0.00693 0.42959 D30 -1.58563 -0.00017 -0.00117 -0.00744 -0.00862 -1.59425 D31 2.54756 -0.00003 -0.00088 -0.00400 -0.00489 2.54268 D32 2.44567 0.00015 -0.00191 -0.00487 -0.00679 2.43888 D33 0.42352 -0.00007 -0.00143 -0.00705 -0.00848 0.41504 D34 -1.72647 0.00008 -0.00114 -0.00361 -0.00474 -1.73121 D35 -0.93924 0.00020 0.00155 0.00976 0.01131 -0.92793 D36 -3.08198 0.00006 0.00204 0.00925 0.01129 -3.07069 D37 1.16205 0.00019 0.00247 0.01170 0.01416 1.17622 D38 1.17713 0.00017 0.00190 0.01179 0.01370 1.19083 D39 -0.96561 0.00003 0.00239 0.01129 0.01368 -0.95193 D40 -3.00476 0.00015 0.00282 0.01374 0.01655 -2.98821 D41 -3.08709 0.00006 0.00182 0.01015 0.01198 -3.07511 D42 1.05335 -0.00008 0.00232 0.00964 0.01197 1.06531 D43 -0.98580 0.00005 0.00275 0.01209 0.01484 -0.97096 Item Value Threshold Converged? Maximum Force 0.001875 0.000450 NO RMS Force 0.000355 0.000300 NO Maximum Displacement 0.035314 0.001800 NO RMS Displacement 0.008908 0.001200 NO Predicted change in Energy=-4.708645D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755427 1.262604 -0.026089 2 6 0 -0.563809 1.307997 -0.240685 3 1 0 1.417695 2.099559 -0.215781 4 1 0 -1.064371 2.184986 -0.639008 5 6 0 -1.441117 0.136231 0.090454 6 1 0 -1.719619 0.212765 1.164657 7 1 0 -2.393450 0.194151 -0.471148 8 6 0 -0.780940 -1.235988 -0.156520 9 1 0 -1.179241 -1.662625 -1.096797 10 1 0 -1.095291 -1.929023 0.646583 11 6 0 0.755319 -1.211655 -0.238385 12 1 0 1.062122 -1.188871 -1.302800 13 1 0 1.166829 -2.147571 0.180041 14 6 0 1.382792 -0.004083 0.478022 15 1 0 2.476442 0.001776 0.325783 16 1 0 1.223509 -0.088157 1.573531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337347 0.000000 3 H 1.084010 2.133905 0.000000 4 H 2.130288 1.085511 2.519340 0.000000 5 C 2.471256 1.500786 3.481558 2.207136 0.000000 6 H 2.940390 2.123774 3.912588 2.751765 1.112354 7 H 3.354862 2.154380 4.268562 2.399594 1.107109 8 C 2.936052 2.554621 3.995421 3.466438 1.542665 9 H 3.666923 3.152186 4.655567 3.876452 2.171181 10 H 3.750217 3.398237 4.825790 4.310310 2.166599 11 C 2.483350 2.844072 3.376892 3.874138 2.597934 12 H 2.780968 3.163240 3.481640 4.042958 3.156463 13 H 3.441080 3.887553 4.272906 4.941675 3.467731 14 C 1.500736 2.455066 2.215377 3.468197 2.853832 15 H 2.162265 3.357115 2.411417 4.270198 3.926923 16 H 2.145329 2.904330 2.832922 3.911126 3.057794 6 7 8 9 10 6 H 0.000000 7 H 1.769252 0.000000 8 C 2.173825 2.178183 0.000000 9 H 2.987184 2.305073 1.106699 0.000000 10 H 2.290293 2.728078 1.106386 1.765613 0.000000 11 C 3.181637 3.456185 1.538631 2.163970 2.173141 12 H 3.973791 3.813840 2.170957 2.300128 3.000392 13 H 3.856454 4.310835 2.176709 2.714688 2.320045 14 C 3.184878 3.898747 2.569430 3.434360 3.142404 15 H 4.284292 4.938417 3.517842 4.261219 4.072858 16 H 2.986593 4.164470 2.885899 3.922093 3.102395 11 12 13 14 15 11 C 0.000000 12 H 1.107984 0.000000 13 H 1.104699 1.768866 0.000000 14 C 1.537918 2.162841 2.174850 0.000000 15 H 2.180130 2.463783 2.521115 1.104211 0.000000 16 H 2.182771 3.083975 2.487211 1.110216 1.770538 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 -1.044082 -1.043528 -0.110743 2 6 0 0.233059 -1.431815 -0.192235 3 1 0 -1.877894 -1.682525 -0.378168 4 1 0 0.526931 -2.413323 -0.550865 5 6 0 1.345888 -0.523474 0.242377 6 1 0 1.485247 -0.656524 1.337918 7 1 0 2.302339 -0.832996 -0.221399 8 6 0 1.092043 0.969842 -0.049828 9 1 0 1.679989 1.267259 -0.939011 10 1 0 1.492502 1.567440 0.790767 11 6 0 -0.381726 1.343429 -0.286095 12 1 0 -0.574980 1.388012 -1.376184 13 1 0 -0.576820 2.359015 0.102342 14 6 0 -1.369497 0.348478 0.346022 15 1 0 -2.406215 0.624362 0.084517 16 1 0 -1.305212 0.401689 1.453097 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6496061 4.5673396 2.5770707 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4713241337 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\YXZ_EXP_REACTANT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999885 -0.000019 0.000075 -0.015163 Ang= -1.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.194364769240E-02 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 0.9999 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 0.000046684 -0.000297726 0.000073316 2 6 -0.000447339 -0.000133316 0.000327180 3 1 0.000147435 -0.000026692 -0.000187071 4 1 -0.000278578 0.000168749 0.000464902 5 6 -0.000116722 0.000272098 -0.000428189 6 1 -0.000107633 0.000280897 -0.000238756 7 1 0.000330189 -0.000121353 -0.000108552 8 6 0.000217238 0.000133830 0.000367298 9 1 0.000062171 -0.000112943 -0.000080535 10 1 -0.000024193 0.000008751 0.000063230 11 6 -0.000000911 -0.000189380 -0.000113848 12 1 0.000007235 -0.000007857 -0.000065832 13 1 -0.000029015 -0.000292828 0.000006831 14 6 -0.000378682 0.000200949 0.000337873 15 1 0.000598731 -0.000048171 -0.000115057 16 1 -0.000026611 0.000164992 -0.000302792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598731 RMS 0.000228860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000608612 RMS 0.000159973 Search for a local minimum. Step number 8 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 5 6 7 8 DE= -5.88D-05 DEPred=-4.71D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 8.08D-02 DXNew= 2.4000D+00 2.4229D-01 Trust test= 1.25D+00 RLast= 8.08D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00324 0.00392 0.01341 0.01420 0.02531 Eigenvalues --- 0.02954 0.03282 0.03594 0.04733 0.04748 Eigenvalues --- 0.05126 0.05877 0.06070 0.07859 0.08501 Eigenvalues --- 0.08737 0.09149 0.10186 0.11176 0.11498 Eigenvalues --- 0.12642 0.15931 0.16227 0.19214 0.20296 Eigenvalues --- 0.21889 0.26121 0.26442 0.28011 0.31699 Eigenvalues --- 0.33012 0.33888 0.34189 0.34227 0.34279 Eigenvalues --- 0.34621 0.34963 0.35347 0.35804 0.38983 Eigenvalues --- 0.46759 0.57592 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-7.30669242D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.33470 -0.33470 Iteration 1 RMS(Cart)= 0.01046010 RMS(Int)= 0.00006057 Iteration 2 RMS(Cart)= 0.00007370 RMS(Int)= 0.00001491 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001491 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52722 0.00038 -0.00020 0.00052 0.00032 2.52753 R2 2.04848 0.00010 -0.00009 0.00004 -0.00005 2.04843 R3 2.83598 0.00002 0.00043 -0.00016 0.00028 2.83626 R4 2.05132 0.00009 0.00024 0.00079 0.00102 2.05234 R5 2.83607 -0.00050 -0.00016 0.00065 0.00048 2.83655 R6 2.10205 -0.00018 -0.00218 -0.00102 -0.00321 2.09884 R7 2.09213 -0.00024 0.00095 0.00061 0.00156 2.09369 R8 2.91521 0.00020 -0.00100 0.00112 0.00013 2.91534 R9 2.09136 0.00009 -0.00024 0.00023 -0.00002 2.09134 R10 2.09077 0.00005 -0.00021 0.00015 -0.00006 2.09071 R11 2.90759 -0.00005 0.00001 -0.00048 -0.00047 2.90712 R12 2.09379 0.00007 -0.00025 0.00017 -0.00008 2.09371 R13 2.08758 0.00024 0.00056 0.00123 0.00179 2.08937 R14 2.90624 0.00025 -0.00206 0.00122 -0.00084 2.90540 R15 2.08666 0.00061 -0.00059 0.00119 0.00061 2.08726 R16 2.09800 -0.00031 0.00083 -0.00027 0.00056 2.09856 A1 2.15123 0.00004 -0.00036 -0.00063 -0.00097 2.15026 A2 2.08855 0.00008 0.00027 0.00212 0.00234 2.09089 A3 2.04324 -0.00011 0.00016 -0.00152 -0.00135 2.04189 A4 2.14265 0.00024 0.00002 -0.00025 -0.00021 2.14244 A5 2.11150 -0.00009 0.00111 0.00257 0.00364 2.11514 A6 2.02883 -0.00015 -0.00113 -0.00229 -0.00340 2.02543 A7 1.88149 -0.00022 0.00046 -0.00187 -0.00140 1.88008 A8 1.92844 -0.00001 -0.00195 -0.00090 -0.00284 1.92560 A9 1.99217 0.00015 0.00010 0.00213 0.00217 1.99434 A10 1.84513 0.00003 0.00201 0.00122 0.00323 1.84835 A11 1.89964 0.00007 0.00130 0.00074 0.00206 1.90170 A12 1.91075 -0.00003 -0.00164 -0.00135 -0.00297 1.90778 A13 1.90172 0.00003 -0.00088 0.00011 -0.00075 1.90097 A14 1.89588 -0.00008 -0.00006 -0.00011 -0.00016 1.89571 A15 2.00616 0.00017 0.00066 0.00225 0.00286 2.00902 A16 1.84730 0.00003 -0.00012 -0.00048 -0.00061 1.84669 A17 1.89678 -0.00018 0.00044 -0.00181 -0.00136 1.89542 A18 1.90945 0.00002 -0.00010 -0.00018 -0.00026 1.90919 A19 1.90489 -0.00001 0.00002 -0.00075 -0.00072 1.90417 A20 1.91599 0.00002 0.00008 -0.00167 -0.00158 1.91442 A21 1.97687 -0.00019 0.00140 0.00138 0.00274 1.97961 A22 1.85266 -0.00004 0.00042 -0.00022 0.00019 1.85286 A23 1.89483 0.00007 -0.00020 0.00051 0.00032 1.89514 A24 1.91432 0.00016 -0.00177 0.00066 -0.00109 1.91323 A25 1.91315 0.00010 0.00104 0.00268 0.00369 1.91684 A26 1.94255 0.00011 -0.00048 -0.00141 -0.00188 1.94067 A27 1.91283 -0.00024 0.00067 -0.00147 -0.00079 1.91204 A28 1.92201 -0.00009 -0.00014 0.00018 0.00006 1.92207 A29 1.91948 0.00007 -0.00084 0.00029 -0.00055 1.91893 A30 1.85307 0.00004 -0.00031 -0.00039 -0.00071 1.85236 D1 0.01995 -0.00013 0.00269 -0.00358 -0.00089 0.01906 D2 -3.09938 -0.00018 0.00285 -0.00536 -0.00252 -3.10190 D3 -3.10106 -0.00011 -0.00057 -0.00189 -0.00246 -3.10352 D4 0.06279 -0.00016 -0.00041 -0.00367 -0.00409 0.05870 D5 0.71747 -0.00001 -0.00298 -0.00716 -0.01015 0.70732 D6 2.84800 0.00002 -0.00275 -0.00604 -0.00880 2.83920 D7 -1.39072 -0.00001 -0.00301 -0.00828 -0.01129 -1.40201 D8 -2.40481 0.00001 -0.00603 -0.00558 -0.01162 -2.41642 D9 -0.27427 0.00003 -0.00581 -0.00446 -0.01027 -0.28454 D10 1.77019 0.00000 -0.00606 -0.00670 -0.01276 1.75744 D11 1.49353 0.00033 0.00526 0.01624 0.02150 1.51503 D12 -2.78129 0.00024 0.00689 0.01616 0.02305 -2.75824 D13 -0.61900 0.00031 0.00322 0.01526 0.01849 -0.60052 D14 -1.62719 0.00028 0.00540 0.01455 0.01994 -1.60725 D15 0.38118 0.00019 0.00702 0.01447 0.02149 0.40267 D16 2.54346 0.00025 0.00335 0.01357 0.01693 2.56039 D17 -1.79398 -0.00007 -0.00223 -0.01386 -0.01609 -1.81007 D18 2.48453 -0.00008 -0.00159 -0.01329 -0.01489 2.46964 D19 0.33924 -0.00017 -0.00188 -0.01456 -0.01644 0.32280 D20 2.38678 0.00006 -0.00382 -0.01341 -0.01722 2.36956 D21 0.38210 0.00005 -0.00317 -0.01284 -0.01602 0.36608 D22 -1.76318 -0.00004 -0.00346 -0.01411 -0.01757 -1.78076 D23 0.37779 0.00000 -0.00604 -0.01454 -0.02058 0.35720 D24 -1.62689 -0.00001 -0.00540 -0.01397 -0.01938 -1.64627 D25 2.51101 -0.00010 -0.00569 -0.01524 -0.02093 2.49008 D26 -1.70630 0.00004 -0.00196 0.00312 0.00116 -1.70514 D27 2.55305 0.00008 -0.00252 0.00475 0.00222 2.55526 D28 0.40679 -0.00001 -0.00127 0.00416 0.00287 0.40967 D29 0.42959 0.00005 -0.00232 0.00345 0.00113 0.43071 D30 -1.59425 0.00009 -0.00289 0.00508 0.00219 -1.59207 D31 2.54268 0.00001 -0.00164 0.00449 0.00284 2.54552 D32 2.43888 0.00000 -0.00227 0.00179 -0.00048 2.43841 D33 0.41504 0.00004 -0.00284 0.00342 0.00058 0.41562 D34 -1.73121 -0.00005 -0.00159 0.00283 0.00124 -1.72997 D35 -0.92793 0.00020 0.00378 0.00689 0.01068 -0.91725 D36 -3.07069 0.00006 0.00378 0.00676 0.01054 -3.06015 D37 1.17622 0.00002 0.00474 0.00696 0.01170 1.18792 D38 1.19083 0.00011 0.00458 0.00721 0.01180 1.20262 D39 -0.95193 -0.00003 0.00458 0.00708 0.01165 -0.94028 D40 -2.98821 -0.00007 0.00554 0.00728 0.01281 -2.97540 D41 -3.07511 0.00019 0.00401 0.00759 0.01161 -3.06350 D42 1.06531 0.00005 0.00401 0.00746 0.01147 1.07678 D43 -0.97096 0.00001 0.00497 0.00766 0.01263 -0.95834 Item Value Threshold Converged? Maximum Force 0.000609 0.000450 NO RMS Force 0.000160 0.000300 YES Maximum Displacement 0.044348 0.001800 NO RMS Displacement 0.010452 0.001200 NO Predicted change in Energy=-2.423429D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755326 1.263843 -0.021583 2 6 0 -0.564557 1.310072 -0.233042 3 1 0 1.415735 2.103452 -0.205806 4 1 0 -1.066774 2.190875 -0.622237 5 6 0 -1.444367 0.136295 0.085241 6 1 0 -1.739020 0.214440 1.153245 7 1 0 -2.386729 0.193194 -0.494616 8 6 0 -0.781164 -1.236150 -0.152619 9 1 0 -1.179508 -1.669530 -1.089780 10 1 0 -1.094548 -1.924527 0.654813 11 6 0 0.754747 -1.213167 -0.236664 12 1 0 1.059363 -1.197036 -1.301787 13 1 0 1.164995 -2.148577 0.186609 14 6 0 1.387617 -0.004591 0.472309 15 1 0 2.479822 0.003396 0.307939 16 1 0 1.241360 -0.089895 1.569836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337514 0.000000 3 H 1.083984 2.133484 0.000000 4 H 2.130779 1.086052 2.518712 0.000000 5 C 2.474151 1.501040 3.483475 2.205538 0.000000 6 H 2.950124 2.121689 3.920187 2.740538 1.110658 7 H 3.352992 2.153171 4.265118 2.397769 1.107934 8 C 2.937335 2.556684 3.997767 3.470824 1.542732 9 H 3.672778 3.160726 4.663913 3.890248 2.170675 10 H 3.747699 3.395851 4.823567 4.309079 2.166512 11 C 2.486331 2.847334 3.381984 3.879963 2.600149 12 H 2.790571 3.172526 3.495912 4.057116 3.157576 13 H 3.443223 3.889692 4.277453 4.946298 3.469825 14 C 1.500882 2.456998 2.214605 3.470178 2.861783 15 H 2.161295 3.356829 2.409657 4.269500 3.932749 16 H 2.145099 2.910603 2.827381 3.915939 3.077063 6 7 8 9 10 6 H 0.000000 7 H 1.770713 0.000000 8 C 2.174163 2.176654 0.000000 9 H 2.982207 2.298117 1.106691 0.000000 10 H 2.288877 2.734165 1.106354 1.765175 0.000000 11 C 3.191988 3.451559 1.538380 2.162733 2.172707 12 H 3.981256 3.802606 2.170174 2.297986 2.999476 13 H 3.866722 4.308445 2.176036 2.712074 2.318394 14 C 3.207415 3.901249 2.571164 3.435443 3.143343 15 H 4.307866 4.935933 3.518894 4.259459 4.075945 16 H 3.024705 4.183914 2.893330 3.928028 3.107992 11 12 13 14 15 11 C 0.000000 12 H 1.107943 0.000000 13 H 1.105647 1.769720 0.000000 14 C 1.537473 2.162659 2.174364 0.000000 15 H 2.180023 2.459666 2.524773 1.104533 0.000000 16 H 2.182195 3.083035 2.481395 1.110510 1.770557 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 -1.025054 -1.063664 -0.108567 2 6 0 0.259192 -1.428963 -0.187365 3 1 0 -1.846233 -1.720643 -0.371372 4 1 0 0.571028 -2.408342 -0.538199 5 6 0 1.359127 -0.499481 0.236107 6 1 0 1.516727 -0.637004 1.326891 7 1 0 2.313649 -0.787266 -0.247199 8 6 0 1.073786 0.990306 -0.045206 9 1 0 1.657481 1.306437 -0.930715 10 1 0 1.460544 1.589791 0.800404 11 6 0 -0.405785 1.337975 -0.283139 12 1 0 -0.596013 1.386443 -1.373552 13 1 0 -0.619133 2.348447 0.111683 14 6 0 -1.379608 0.324190 0.339541 15 1 0 -2.419159 0.578607 0.066412 16 1 0 -1.328841 0.381355 1.447417 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6451629 4.5642709 2.5693925 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4214901318 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\YXZ_EXP_REACTANT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 -0.000374 0.000135 -0.009246 Ang= -1.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.198109693181E-02 A.U. after 10 cycles NFock= 9 Conv=0.50D-08 -V/T= 0.9999 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 -0.000476563 -0.000621137 0.000052900 2 6 -0.000184926 -0.000257504 0.000106736 3 1 0.000164583 0.000046336 -0.000165605 4 1 -0.000053304 0.000091166 0.000533040 5 6 0.000324014 0.000398035 -0.001402838 6 1 -0.000415300 0.000147840 0.000412603 7 1 0.000428743 -0.000050978 0.000262716 8 6 0.000172966 0.000211843 0.000510502 9 1 -0.000003952 -0.000150740 -0.000120689 10 1 -0.000011041 0.000020044 0.000139476 11 6 0.000171118 -0.000406876 -0.000102171 12 1 0.000048614 0.000029299 -0.000074336 13 1 -0.000107136 0.000018843 -0.000200548 14 6 -0.000496573 0.000447109 0.000575083 15 1 0.000506169 -0.000141205 -0.000122680 16 1 -0.000067411 0.000217923 -0.000404189 ------------------------------------------------------------------- Cartesian Forces: Max 0.001402838 RMS 0.000349807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000658242 RMS 0.000169597 Search for a local minimum. Step number 9 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 5 6 7 8 9 DE= -3.74D-05 DEPred=-2.42D-05 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 8.64D-02 DXNew= 2.4000D+00 2.5916D-01 Trust test= 1.55D+00 RLast= 8.64D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00159 0.00450 0.01190 0.01339 0.02426 Eigenvalues --- 0.02894 0.03172 0.03670 0.04647 0.04743 Eigenvalues --- 0.05112 0.05808 0.06324 0.07916 0.08522 Eigenvalues --- 0.08767 0.09248 0.10066 0.11192 0.11696 Eigenvalues --- 0.12656 0.15917 0.16307 0.19130 0.20356 Eigenvalues --- 0.21840 0.26187 0.26473 0.28702 0.32116 Eigenvalues --- 0.33710 0.34156 0.34198 0.34228 0.34317 Eigenvalues --- 0.34460 0.35114 0.35471 0.37576 0.40623 Eigenvalues --- 0.47519 0.59612 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-7.67757788D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.11495 -0.99142 -0.12353 Iteration 1 RMS(Cart)= 0.02101582 RMS(Int)= 0.00025079 Iteration 2 RMS(Cart)= 0.00030258 RMS(Int)= 0.00007536 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52753 -0.00022 0.00028 -0.00117 -0.00089 2.52664 R2 2.04843 0.00016 -0.00009 0.00049 0.00040 2.04883 R3 2.83626 -0.00027 0.00047 0.00023 0.00074 2.83700 R4 2.05234 -0.00009 0.00123 0.00001 0.00124 2.05358 R5 2.83655 -0.00066 0.00048 -0.00106 -0.00063 2.83592 R6 2.09884 0.00052 -0.00438 0.00103 -0.00335 2.09549 R7 2.09369 -0.00050 0.00209 -0.00087 0.00122 2.09491 R8 2.91534 0.00007 -0.00023 -0.00004 -0.00031 2.91503 R9 2.09134 0.00016 -0.00011 0.00048 0.00038 2.09172 R10 2.09071 0.00009 -0.00014 0.00021 0.00007 2.09077 R11 2.90712 -0.00005 -0.00052 -0.00036 -0.00088 2.90624 R12 2.09371 0.00009 -0.00018 0.00014 -0.00004 2.09367 R13 2.08937 -0.00013 0.00220 -0.00011 0.00209 2.09146 R14 2.90540 0.00015 -0.00170 -0.00090 -0.00257 2.90284 R15 2.08726 0.00052 0.00046 0.00120 0.00167 2.08893 R16 2.09856 -0.00041 0.00093 -0.00069 0.00024 2.09880 A1 2.15026 -0.00004 -0.00121 -0.00102 -0.00215 2.14810 A2 2.09089 0.00020 0.00271 0.00183 0.00437 2.09526 A3 2.04189 -0.00015 -0.00145 -0.00078 -0.00215 2.03975 A4 2.14244 0.00008 -0.00022 -0.00082 -0.00091 2.14153 A5 2.11514 -0.00009 0.00446 0.00211 0.00632 2.12146 A6 2.02543 0.00001 -0.00421 -0.00133 -0.00541 2.02003 A7 1.88008 -0.00009 -0.00140 -0.00121 -0.00254 1.87754 A8 1.92560 -0.00001 -0.00389 -0.00056 -0.00433 1.92127 A9 1.99434 0.00013 0.00246 0.00294 0.00506 1.99940 A10 1.84835 -0.00008 0.00434 -0.00078 0.00352 1.85188 A11 1.90170 -0.00002 0.00278 -0.00054 0.00232 1.90402 A12 1.90778 0.00004 -0.00392 -0.00015 -0.00396 1.90381 A13 1.90097 0.00002 -0.00116 -0.00003 -0.00110 1.89987 A14 1.89571 -0.00005 -0.00020 -0.00053 -0.00066 1.89505 A15 2.00902 0.00011 0.00343 0.00118 0.00433 2.01335 A16 1.84669 0.00003 -0.00072 0.00006 -0.00071 1.84598 A17 1.89542 -0.00014 -0.00135 -0.00063 -0.00191 1.89351 A18 1.90919 0.00003 -0.00032 -0.00014 -0.00036 1.90883 A19 1.90417 0.00008 -0.00079 0.00086 0.00010 1.90428 A20 1.91442 0.00006 -0.00173 -0.00031 -0.00197 1.91245 A21 1.97961 -0.00031 0.00357 -0.00127 0.00213 1.98174 A22 1.85286 -0.00008 0.00037 0.00000 0.00034 1.85320 A23 1.89514 0.00008 0.00028 0.00030 0.00062 1.89576 A24 1.91323 0.00018 -0.00187 0.00051 -0.00130 1.91193 A25 1.91684 0.00005 0.00450 -0.00007 0.00435 1.92119 A26 1.94067 0.00016 -0.00227 0.00020 -0.00203 1.93863 A27 1.91204 -0.00024 -0.00063 -0.00021 -0.00084 1.91120 A28 1.92207 -0.00019 0.00002 -0.00119 -0.00112 1.92095 A29 1.91893 0.00015 -0.00093 0.00065 -0.00029 1.91864 A30 1.85236 0.00006 -0.00091 0.00065 -0.00027 1.85210 D1 0.01906 -0.00015 0.00000 -0.00349 -0.00351 0.01555 D2 -3.10190 -0.00010 -0.00176 -0.00161 -0.00343 -3.10532 D3 -3.10352 -0.00020 -0.00295 -0.00579 -0.00876 -3.11228 D4 0.05870 -0.00014 -0.00471 -0.00391 -0.00867 0.05003 D5 0.70732 0.00011 -0.01241 -0.00308 -0.01554 0.69178 D6 2.83920 0.00002 -0.01083 -0.00449 -0.01535 2.82385 D7 -1.40201 0.00004 -0.01369 -0.00370 -0.01740 -1.41940 D8 -2.41642 0.00006 -0.01518 -0.00523 -0.02046 -2.43689 D9 -0.28454 -0.00003 -0.01360 -0.00665 -0.02027 -0.30481 D10 1.75744 -0.00001 -0.01646 -0.00585 -0.02232 1.73512 D11 1.51503 0.00020 0.02591 0.01792 0.04380 1.55883 D12 -2.75824 0.00005 0.02824 0.01602 0.04431 -2.71393 D13 -0.60052 0.00021 0.02180 0.01758 0.03940 -0.56111 D14 -1.60725 0.00025 0.02423 0.01967 0.04384 -1.56341 D15 0.40267 0.00010 0.02656 0.01778 0.04435 0.44702 D16 2.56039 0.00026 0.02011 0.01933 0.03944 2.59983 D17 -1.81007 -0.00007 -0.01877 -0.02313 -0.04189 -1.85197 D18 2.46964 -0.00009 -0.01719 -0.02290 -0.04013 2.42951 D19 0.32280 -0.00016 -0.01903 -0.02314 -0.04220 0.28060 D20 2.36956 -0.00003 -0.02061 -0.02314 -0.04371 2.32585 D21 0.36608 -0.00004 -0.01903 -0.02291 -0.04194 0.32414 D22 -1.78076 -0.00012 -0.02087 -0.02315 -0.04401 -1.82477 D23 0.35720 0.00005 -0.02518 -0.02183 -0.04701 0.31019 D24 -1.64627 0.00004 -0.02360 -0.02160 -0.04525 -1.69151 D25 2.49008 -0.00004 -0.02544 -0.02184 -0.04732 2.44276 D26 -1.70514 0.00007 0.00057 0.01681 0.01739 -1.68775 D27 2.55526 0.00009 0.00154 0.01650 0.01802 2.57329 D28 0.40967 0.00003 0.00273 0.01696 0.01968 0.42934 D29 0.43071 0.00006 0.00040 0.01711 0.01750 0.44822 D30 -1.59207 0.00008 0.00137 0.01680 0.01814 -1.57393 D31 2.54552 0.00002 0.00257 0.01726 0.01979 2.56531 D32 2.43841 0.00004 -0.00137 0.01677 0.01543 2.45384 D33 0.41562 0.00005 -0.00040 0.01646 0.01606 0.43169 D34 -1.72997 -0.00001 0.00080 0.01692 0.01772 -1.71226 D35 -0.91725 0.00013 0.01331 -0.00326 0.01009 -0.90715 D36 -3.06015 0.00001 0.01315 -0.00268 0.01049 -3.04966 D37 1.18792 -0.00003 0.01479 -0.00316 0.01164 1.19956 D38 1.20262 0.00009 0.01484 -0.00278 0.01207 1.21470 D39 -0.94028 -0.00003 0.01468 -0.00220 0.01247 -0.92781 D40 -2.97540 -0.00008 0.01633 -0.00268 0.01362 -2.96178 D41 -3.06350 0.00013 0.01443 -0.00235 0.01212 -3.05138 D42 1.07678 0.00002 0.01427 -0.00176 0.01251 1.08930 D43 -0.95834 -0.00003 0.01591 -0.00224 0.01367 -0.94467 Item Value Threshold Converged? Maximum Force 0.000658 0.000450 NO RMS Force 0.000170 0.000300 YES Maximum Displacement 0.091134 0.001800 NO RMS Displacement 0.020991 0.001200 NO Predicted change in Energy=-3.872439D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755069 1.264735 -0.013071 2 6 0 -0.564888 1.313199 -0.220547 3 1 0 1.412435 2.109678 -0.184602 4 1 0 -1.068844 2.202225 -0.590132 5 6 0 -1.449460 0.136703 0.071870 6 1 0 -1.778888 0.219642 1.127438 7 1 0 -2.370408 0.190832 -0.542842 8 6 0 -0.780741 -1.236899 -0.141554 9 1 0 -1.183602 -1.690917 -1.067175 10 1 0 -1.087237 -1.909844 0.681431 11 6 0 0.754027 -1.214471 -0.237282 12 1 0 1.050678 -1.202583 -1.304685 13 1 0 1.165724 -2.150170 0.186833 14 6 0 1.394979 -0.007021 0.463355 15 1 0 2.484978 0.003380 0.279683 16 1 0 1.268474 -0.096395 1.563139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337043 0.000000 3 H 1.084197 2.132013 0.000000 4 H 2.130387 1.086707 2.515903 0.000000 5 C 2.477825 1.500705 3.485520 2.202157 0.000000 6 H 2.968825 2.118189 3.934238 2.717507 1.108885 7 H 3.347019 2.150228 4.256784 2.396248 1.108579 8 C 2.938263 2.560435 4.001431 3.480201 1.542568 9 H 3.688558 3.181870 4.686456 3.923939 2.169862 10 H 3.735556 3.387391 4.811958 4.304222 2.165901 11 C 2.489323 2.851128 3.389136 3.888595 2.603191 12 H 2.800590 3.180341 3.515185 4.073779 3.152662 13 H 3.445312 3.893058 4.283122 4.953818 3.475945 14 C 1.501275 2.460037 2.213722 3.472899 2.874847 15 H 2.160857 3.356715 2.408817 4.268623 3.942177 16 H 2.144924 2.920567 2.818170 3.922153 3.108920 6 7 8 9 10 6 H 0.000000 7 H 1.772164 0.000000 8 C 2.174430 2.174049 0.000000 9 H 2.970005 2.285698 1.106890 0.000000 10 H 2.282984 2.749221 1.106390 1.764890 0.000000 11 C 3.214778 3.439526 1.537914 2.161049 2.172057 12 H 3.993042 3.771716 2.169827 2.299324 3.002591 13 H 3.895059 4.303133 2.175001 2.702367 2.319099 14 C 3.250509 3.902527 2.571434 3.439057 3.135234 15 H 4.352701 4.928129 3.518615 4.259478 4.072168 16 H 3.094532 4.214157 2.899312 3.933667 3.100869 11 12 13 14 15 11 C 0.000000 12 H 1.107922 0.000000 13 H 1.106753 1.770814 0.000000 14 C 1.536114 2.161915 2.173042 0.000000 15 H 2.178670 2.453932 2.527218 1.105415 0.000000 16 H 2.180887 3.081477 2.474423 1.110638 1.771185 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 -0.983337 -1.103529 -0.103543 2 6 0 0.313398 -1.420483 -0.179058 3 1 0 -1.777664 -1.797259 -0.355070 4 1 0 0.661241 -2.394529 -0.512483 5 6 0 1.384042 -0.448130 0.221400 6 1 0 1.580998 -0.593629 1.302910 7 1 0 2.332323 -0.690418 -0.299185 8 6 0 1.033213 1.032336 -0.032873 9 1 0 1.611589 1.392267 -0.905304 10 1 0 1.384847 1.630912 0.828615 11 6 0 -0.456371 1.322844 -0.281722 12 1 0 -0.639451 1.368797 -1.373445 13 1 0 -0.710418 2.323931 0.116006 14 6 0 -1.396738 0.273202 0.329513 15 1 0 -2.441793 0.484624 0.037790 16 1 0 -1.366922 0.337865 1.437866 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6397374 4.5626709 2.5584810 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.3626522196 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\YXZ_EXP_REACTANT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999812 -0.000583 0.000145 -0.019384 Ang= -2.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.203848805154E-02 A.U. after 10 cycles NFock= 9 Conv=0.94D-08 -V/T= 0.9999 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 -0.000146360 -0.000915772 0.000409008 2 6 -0.000339535 -0.000196535 -0.000267704 3 1 0.000212956 0.000055645 -0.000141720 4 1 0.000186457 0.000057729 0.000438171 5 6 0.000728005 0.000407223 -0.002269940 6 1 -0.000840982 -0.000056294 0.001116025 7 1 0.000304677 0.000063637 0.000582472 8 6 0.000085830 0.000054957 0.000581085 9 1 -0.000057037 -0.000207127 -0.000080610 10 1 0.000066619 0.000008531 0.000215112 11 6 0.000164678 -0.000890816 -0.000210929 12 1 0.000022158 0.000052844 -0.000105039 13 1 -0.000213149 0.000302201 -0.000478210 14 6 -0.000286467 0.001058923 0.000668530 15 1 0.000214469 -0.000125302 -0.000025282 16 1 -0.000102319 0.000330157 -0.000430970 ------------------------------------------------------------------- Cartesian Forces: Max 0.002269940 RMS 0.000530455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001307994 RMS 0.000236768 Search for a local minimum. Step number 10 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 5 6 7 8 9 10 DE= -5.74D-05 DEPred=-3.87D-05 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 1.87D-01 DXNew= 2.4000D+00 5.6014D-01 Trust test= 1.48D+00 RLast= 1.87D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00055 0.00588 0.01228 0.01345 0.02376 Eigenvalues --- 0.02775 0.03170 0.03636 0.04588 0.04743 Eigenvalues --- 0.05098 0.05790 0.06486 0.07993 0.08545 Eigenvalues --- 0.08803 0.09296 0.10117 0.11223 0.11595 Eigenvalues --- 0.12693 0.15945 0.16570 0.18822 0.20295 Eigenvalues --- 0.21814 0.26193 0.26549 0.28576 0.32275 Eigenvalues --- 0.33565 0.33927 0.34191 0.34230 0.34290 Eigenvalues --- 0.34424 0.35093 0.35603 0.37657 0.45479 Eigenvalues --- 0.49069 0.61449 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-1.12872372D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.15394 1.14082 -1.21661 -0.07815 Iteration 1 RMS(Cart)= 0.03253201 RMS(Int)= 0.00062198 Iteration 2 RMS(Cart)= 0.00072835 RMS(Int)= 0.00024373 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00024373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52664 -0.00010 0.00022 -0.00099 -0.00074 2.52590 R2 2.04883 0.00019 -0.00002 0.00086 0.00084 2.04967 R3 2.83700 -0.00081 0.00057 0.00040 0.00114 2.83814 R4 2.05358 -0.00019 0.00157 0.00011 0.00168 2.05526 R5 2.83592 -0.00037 0.00049 -0.00206 -0.00172 2.83420 R6 2.09549 0.00131 -0.00518 0.00132 -0.00386 2.09163 R7 2.09491 -0.00057 0.00243 -0.00147 0.00095 2.09587 R8 2.91503 0.00016 -0.00012 -0.00051 -0.00078 2.91425 R9 2.09172 0.00017 -0.00002 0.00063 0.00061 2.09233 R10 2.09077 0.00014 -0.00012 0.00025 0.00014 2.09091 R11 2.90624 0.00000 -0.00075 -0.00054 -0.00129 2.90495 R12 2.09367 0.00011 -0.00016 0.00014 -0.00003 2.09364 R13 2.09146 -0.00052 0.00277 -0.00016 0.00261 2.09407 R14 2.90284 0.00058 -0.00197 -0.00157 -0.00342 2.89941 R15 2.08893 0.00021 0.00091 0.00188 0.00279 2.09172 R16 2.09880 -0.00044 0.00095 -0.00118 -0.00023 2.09857 A1 2.14810 -0.00003 -0.00167 -0.00150 -0.00292 2.14518 A2 2.09526 0.00026 0.00377 0.00304 0.00628 2.10153 A3 2.03975 -0.00023 -0.00204 -0.00152 -0.00331 2.03643 A4 2.14153 -0.00013 -0.00040 -0.00098 -0.00098 2.14055 A5 2.12146 -0.00009 0.00594 0.00338 0.00850 2.12996 A6 2.02003 0.00022 -0.00550 -0.00243 -0.00752 2.01251 A7 1.87754 0.00009 -0.00210 -0.00190 -0.00375 1.87380 A8 1.92127 0.00003 -0.00480 -0.00078 -0.00519 1.91609 A9 1.99940 0.00005 0.00361 0.00454 0.00703 2.00644 A10 1.85188 -0.00023 0.00519 -0.00133 0.00372 1.85559 A11 1.90402 -0.00012 0.00333 -0.00113 0.00249 1.90651 A12 1.90381 0.00015 -0.00484 0.00013 -0.00435 1.89946 A13 1.89987 0.00003 -0.00135 -0.00009 -0.00112 1.89874 A14 1.89505 0.00000 -0.00033 -0.00084 -0.00091 1.89414 A15 2.01335 0.00004 0.00453 0.00164 0.00522 2.01857 A16 1.84598 0.00002 -0.00092 0.00013 -0.00094 1.84504 A17 1.89351 -0.00011 -0.00195 -0.00086 -0.00255 1.89096 A18 1.90883 0.00002 -0.00041 -0.00010 -0.00020 1.90863 A19 1.90428 0.00012 -0.00091 0.00137 0.00056 1.90483 A20 1.91245 0.00001 -0.00233 -0.00013 -0.00225 1.91020 A21 1.98174 -0.00030 0.00420 -0.00243 0.00123 1.98297 A22 1.85320 -0.00011 0.00040 0.00007 0.00039 1.85358 A23 1.89576 0.00007 0.00046 0.00027 0.00086 1.89662 A24 1.91193 0.00022 -0.00202 0.00104 -0.00080 1.91114 A25 1.92119 0.00004 0.00569 -0.00037 0.00509 1.92628 A26 1.93863 0.00010 -0.00286 0.00060 -0.00215 1.93648 A27 1.91120 -0.00024 -0.00100 -0.00044 -0.00142 1.90978 A28 1.92095 -0.00015 -0.00013 -0.00174 -0.00172 1.91923 A29 1.91864 0.00021 -0.00096 0.00088 -0.00009 1.91855 A30 1.85210 0.00004 -0.00103 0.00114 0.00007 1.85216 D1 0.01555 -0.00018 -0.00107 -0.00592 -0.00703 0.00852 D2 -3.10532 -0.00005 -0.00313 -0.00372 -0.00699 -3.11231 D3 -3.11228 -0.00021 -0.00467 -0.00698 -0.01168 -3.12396 D4 0.05003 -0.00008 -0.00673 -0.00478 -0.01164 0.03839 D5 0.69178 0.00011 -0.01622 -0.00684 -0.02321 0.66857 D6 2.82385 0.00002 -0.01440 -0.00889 -0.02335 2.80050 D7 -1.41940 -0.00002 -0.01799 -0.00741 -0.02541 -1.44481 D8 -2.43689 0.00008 -0.01960 -0.00783 -0.02757 -2.46446 D9 -0.30481 -0.00001 -0.01778 -0.00988 -0.02772 -0.33253 D10 1.73512 -0.00005 -0.02137 -0.00840 -0.02977 1.70534 D11 1.55883 0.00003 0.03581 0.03013 0.06585 1.62469 D12 -2.71393 -0.00018 0.03827 0.02708 0.06551 -2.64842 D13 -0.56111 0.00008 0.03075 0.03000 0.06083 -0.50029 D14 -1.56341 0.00016 0.03383 0.03217 0.06584 -1.49757 D15 0.44702 -0.00005 0.03630 0.02913 0.06549 0.51251 D16 2.59983 0.00021 0.02877 0.03204 0.06081 2.66065 D17 -1.85197 -0.00010 -0.02781 -0.04171 -0.06949 -1.92146 D18 2.42951 -0.00013 -0.02583 -0.04137 -0.06731 2.36220 D19 0.28060 -0.00019 -0.02822 -0.04175 -0.07005 0.21055 D20 2.32585 -0.00016 -0.02992 -0.04149 -0.07126 2.25458 D21 0.32414 -0.00020 -0.02794 -0.04114 -0.06908 0.25506 D22 -1.82477 -0.00025 -0.03033 -0.04152 -0.07182 -1.89659 D23 0.31019 0.00010 -0.03530 -0.03935 -0.07466 0.23553 D24 -1.69151 0.00006 -0.03332 -0.03901 -0.07248 -1.76399 D25 2.44276 0.00000 -0.03571 -0.03939 -0.07522 2.36754 D26 -1.68775 0.00007 0.00372 0.03194 0.03571 -1.65204 D27 2.57329 0.00013 0.00505 0.03117 0.03618 2.60947 D28 0.42934 0.00005 0.00645 0.03163 0.03803 0.46738 D29 0.44822 0.00005 0.00361 0.03230 0.03589 0.48411 D30 -1.57393 0.00011 0.00495 0.03153 0.03636 -1.53757 D31 2.56531 0.00003 0.00635 0.03200 0.03821 2.60352 D32 2.45384 0.00003 0.00123 0.03194 0.03328 2.48712 D33 0.43169 0.00008 0.00256 0.03117 0.03376 0.46545 D34 -1.71226 0.00001 0.00396 0.03163 0.03561 -1.67664 D35 -0.90715 0.00000 0.01627 -0.00642 0.01000 -0.89716 D36 -3.04966 -0.00005 0.01614 -0.00576 0.01045 -3.03921 D37 1.19956 -0.00014 0.01804 -0.00664 0.01143 1.21099 D38 1.21470 0.00001 0.01820 -0.00610 0.01215 1.22684 D39 -0.92781 -0.00004 0.01808 -0.00543 0.01260 -0.91521 D40 -2.96178 -0.00013 0.01998 -0.00632 0.01358 -2.94820 D41 -3.05138 0.00004 0.01784 -0.00531 0.01265 -3.03873 D42 1.08930 -0.00001 0.01771 -0.00464 0.01310 1.10240 D43 -0.94467 -0.00010 0.01961 -0.00553 0.01408 -0.93059 Item Value Threshold Converged? Maximum Force 0.001308 0.000450 NO RMS Force 0.000237 0.000300 YES Maximum Displacement 0.137137 0.001800 NO RMS Displacement 0.032473 0.001200 NO Predicted change in Energy=-5.330342D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.754646 1.265497 0.001281 2 6 0 -0.565327 1.317126 -0.202779 3 1 0 1.408339 2.117430 -0.151486 4 1 0 -1.071473 2.217311 -0.543880 5 6 0 -1.456201 0.137356 0.049945 6 1 0 -1.838856 0.228086 1.084568 7 1 0 -2.342169 0.186623 -0.615412 8 6 0 -0.779791 -1.237731 -0.122810 9 1 0 -1.191633 -1.726709 -1.026802 10 1 0 -1.073034 -1.883006 0.726830 11 6 0 0.752770 -1.215491 -0.240486 12 1 0 1.034690 -1.204461 -1.311868 13 1 0 1.168636 -2.153050 0.179039 14 6 0 1.404934 -0.011289 0.451372 15 1 0 2.491601 0.002481 0.241194 16 1 0 1.305166 -0.108079 1.553154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336651 0.000000 3 H 1.084639 2.130369 0.000000 4 H 2.130226 1.087597 2.512652 0.000000 5 C 2.482522 1.499795 3.488102 2.197011 0.000000 6 H 2.995995 2.113089 3.954962 2.682859 1.106842 7 H 3.336846 2.146036 4.243766 2.396555 1.109084 8 C 2.938715 2.565089 4.005726 3.492805 1.542153 9 H 3.714600 3.214997 4.722652 3.975292 2.168898 10 H 3.712130 3.370873 4.788751 4.292703 2.164913 11 C 2.492740 2.855337 3.397948 3.899236 2.606549 12 H 2.811312 3.185676 3.538511 4.090752 3.139991 13 H 3.448108 3.898016 4.289954 4.963945 3.486028 14 C 1.501878 2.464656 2.212440 3.477035 2.892980 15 H 2.160967 3.357113 2.408457 4.268174 3.954732 16 H 2.144317 2.934835 2.805233 3.931082 3.153573 6 7 8 9 10 6 H 0.000000 7 H 1.773408 0.000000 8 C 2.174396 2.170821 0.000000 9 H 2.949238 2.270202 1.107211 0.000000 10 H 2.274021 2.774109 1.106463 1.764574 0.000000 11 C 3.249032 3.418353 1.537233 2.158782 2.171367 12 H 4.006540 3.717976 2.169633 2.304457 3.009853 13 H 3.941421 4.293131 2.173773 2.684528 2.323377 14 C 3.313671 3.901023 2.570383 3.445262 3.117616 15 H 4.417582 4.912536 3.517474 4.261939 4.061714 16 H 3.196476 4.253538 2.903794 3.938293 3.080425 11 12 13 14 15 11 C 0.000000 12 H 1.107908 0.000000 13 H 1.108135 1.772164 0.000000 14 C 1.534304 2.160962 2.171898 0.000000 15 H 2.176925 2.447713 2.529903 1.106891 0.000000 16 H 2.179140 3.079540 2.467537 1.110517 1.772312 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 -0.921037 -1.157321 -0.094686 2 6 0 0.390576 -1.404380 -0.167281 3 1 0 -1.674700 -1.901030 -0.329912 4 1 0 0.789896 -2.367972 -0.475339 5 6 0 1.415938 -0.372588 0.197988 6 1 0 1.673732 -0.525884 1.263418 7 1 0 2.347860 -0.549596 -0.376693 8 6 0 0.971688 1.089187 -0.011994 9 1 0 1.541151 1.516705 -0.859848 10 1 0 1.269305 1.678123 0.876172 11 6 0 -0.527277 1.296969 -0.282212 12 1 0 -0.697303 1.334822 -1.376341 13 1 0 -0.840225 2.283538 0.113652 14 6 0 -1.417478 0.199503 0.315449 15 1 0 -2.467139 0.349592 -0.002187 16 1 0 -1.417036 0.273481 1.423499 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6349310 4.5601444 2.5448317 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2933577202 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\YXZ_EXP_REACTANT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999616 -0.000815 0.000251 -0.027705 Ang= -3.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.210716432287E-02 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 0.9999 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 0.000201249 -0.001237865 0.000645966 2 6 -0.000080555 0.000070996 -0.000673402 3 1 0.000194976 0.000044760 -0.000018839 4 1 0.000553334 0.000042025 0.000289225 5 6 0.001209232 0.000284101 -0.003081707 6 1 -0.001502162 -0.000347276 0.001935052 7 1 0.000023048 0.000235509 0.000798901 8 6 -0.000047690 -0.000363618 0.000661724 9 1 -0.000142407 -0.000277768 0.000013079 10 1 0.000226889 -0.000014542 0.000316899 11 6 0.000081296 -0.001479130 -0.000398655 12 1 -0.000034527 0.000070561 -0.000147513 13 1 -0.000361887 0.000684166 -0.000801527 14 6 0.000118720 0.001897043 0.000632123 15 1 -0.000327909 -0.000047371 0.000159230 16 1 -0.000111606 0.000438410 -0.000330556 ------------------------------------------------------------------- Cartesian Forces: Max 0.003081707 RMS 0.000785932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002299650 RMS 0.000398145 Search for a local minimum. Step number 11 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 8 9 10 11 DE= -6.87D-05 DEPred=-5.33D-05 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 2.97D-01 DXNew= 2.4000D+00 8.9174D-01 Trust test= 1.29D+00 RLast= 2.97D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00016 0.00636 0.01337 0.01399 0.02415 Eigenvalues --- 0.02831 0.03158 0.03648 0.04540 0.04741 Eigenvalues --- 0.05085 0.05786 0.06583 0.08072 0.08566 Eigenvalues --- 0.08850 0.09338 0.10402 0.11270 0.11643 Eigenvalues --- 0.12761 0.15952 0.16867 0.18946 0.20329 Eigenvalues --- 0.21867 0.26248 0.26615 0.28569 0.32268 Eigenvalues --- 0.33717 0.33959 0.34191 0.34233 0.34289 Eigenvalues --- 0.34505 0.35095 0.35671 0.37683 0.45452 Eigenvalues --- 0.56557 0.72032 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.27750110D-05. DidBck=T Rises=F RFO-DIIS coefs: -3.11737 9.89051 -6.81441 0.50347 0.53780 Iteration 1 RMS(Cart)= 0.01864865 RMS(Int)= 0.00066897 Iteration 2 RMS(Cart)= 0.00023583 RMS(Int)= 0.00064290 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00064290 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52590 -0.00022 -0.00209 0.00275 0.00075 2.52665 R2 2.04967 0.00016 -0.00093 0.00127 0.00034 2.05001 R3 2.83814 -0.00155 -0.00138 0.00057 -0.00030 2.83784 R4 2.05526 -0.00031 -0.00122 0.00042 -0.00080 2.05446 R5 2.83420 0.00037 0.00318 -0.00372 -0.00095 2.83325 R6 2.09163 0.00230 0.00340 -0.00015 0.00326 2.09489 R7 2.09587 -0.00049 -0.00004 -0.00175 -0.00179 2.09408 R8 2.91425 0.00041 0.00291 -0.00253 -0.00012 2.91413 R9 2.09233 0.00016 0.00008 0.00012 0.00020 2.09253 R10 2.09091 0.00019 0.00023 -0.00007 0.00016 2.09107 R11 2.90495 0.00008 0.00070 -0.00019 0.00048 2.90543 R12 2.09364 0.00013 0.00036 -0.00016 0.00020 2.09384 R13 2.09407 -0.00102 -0.00145 0.00002 -0.00144 2.09264 R14 2.89941 0.00120 0.00346 -0.00210 0.00172 2.90114 R15 2.09172 -0.00035 -0.00157 0.00177 0.00021 2.09193 R16 2.09857 -0.00036 0.00042 -0.00142 -0.00100 2.09757 A1 2.14518 -0.00003 0.00117 -0.00003 0.00173 2.14692 A2 2.10153 0.00032 -0.00349 0.00176 -0.00297 2.09856 A3 2.03643 -0.00028 0.00241 -0.00178 0.00122 2.03765 A4 2.14055 -0.00051 -0.00105 0.00168 0.00168 2.14223 A5 2.12996 -0.00001 -0.00409 0.00063 -0.00558 2.12438 A6 2.01251 0.00052 0.00511 -0.00235 0.00382 2.01633 A7 1.87380 0.00036 0.00149 -0.00163 0.00059 1.87439 A8 1.91609 0.00009 0.00249 0.00056 0.00415 1.92024 A9 2.00644 -0.00011 -0.00217 0.00214 -0.00301 2.00343 A10 1.85559 -0.00041 -0.00155 -0.00138 -0.00335 1.85225 A11 1.90651 -0.00026 -0.00109 0.00018 -0.00016 1.90635 A12 1.89946 0.00029 0.00077 -0.00016 0.00162 1.90109 A13 1.89874 0.00008 0.00050 -0.00064 0.00071 1.89946 A14 1.89414 0.00013 0.00019 -0.00138 -0.00045 1.89369 A15 2.01857 -0.00016 -0.00051 0.00169 -0.00143 2.01714 A16 1.84504 -0.00001 0.00062 -0.00004 0.00018 1.84522 A17 1.89096 -0.00005 0.00021 -0.00068 0.00022 1.89118 A18 1.90863 0.00003 -0.00086 0.00091 0.00091 1.90954 A19 1.90483 0.00014 -0.00099 0.00073 0.00000 1.90483 A20 1.91020 -0.00009 -0.00059 0.00149 0.00142 1.91161 A21 1.98297 -0.00021 0.00214 -0.00284 -0.00204 1.98092 A22 1.85358 -0.00012 -0.00050 -0.00005 -0.00075 1.85283 A23 1.89662 0.00005 0.00002 -0.00109 -0.00072 1.89589 A24 1.91114 0.00024 -0.00023 0.00192 0.00215 1.91329 A25 1.92628 0.00004 -0.00135 -0.00121 -0.00296 1.92332 A26 1.93648 -0.00006 -0.00016 0.00205 0.00213 1.93862 A27 1.90978 -0.00020 0.00075 -0.00138 -0.00066 1.90911 A28 1.91923 -0.00004 0.00078 -0.00114 -0.00007 1.91917 A29 1.91855 0.00025 0.00064 0.00026 0.00085 1.91940 A30 1.85216 0.00000 -0.00058 0.00152 0.00088 1.85304 D1 0.00852 -0.00018 0.00529 -0.01084 -0.00565 0.00287 D2 -3.11231 0.00004 0.00704 -0.00818 -0.00146 -3.11377 D3 -3.12396 -0.00022 0.00103 -0.00424 -0.00330 -3.12726 D4 0.03839 0.00000 0.00278 -0.00158 0.00089 0.03928 D5 0.66857 0.00010 0.02116 -0.00344 0.01737 0.68594 D6 2.80050 0.00004 0.02114 -0.00433 0.01670 2.81720 D7 -1.44481 -0.00012 0.02074 -0.00211 0.01863 -1.42618 D8 -2.46446 0.00006 0.01716 0.00275 0.01957 -2.44489 D9 -0.33253 0.00000 0.01715 0.00186 0.01890 -0.31363 D10 1.70534 -0.00015 0.01675 0.00408 0.02083 1.72617 D11 1.62469 -0.00019 -0.04910 0.01685 -0.03244 1.59224 D12 -2.64842 -0.00044 -0.04899 0.01462 -0.03393 -2.68236 D13 -0.50029 -0.00006 -0.04739 0.01643 -0.03071 -0.53100 D14 -1.49757 0.00002 -0.04740 0.01929 -0.02852 -1.52609 D15 0.51251 -0.00022 -0.04729 0.01706 -0.03001 0.48250 D16 2.66065 0.00016 -0.04568 0.01886 -0.02679 2.63385 D17 -1.92146 -0.00014 0.06462 -0.02457 0.04011 -1.88135 D18 2.36220 -0.00024 0.06354 -0.02346 0.03976 2.40197 D19 0.21055 -0.00026 0.06494 -0.02478 0.03995 0.25049 D20 2.25458 -0.00034 0.06515 -0.02406 0.04151 2.29609 D21 0.25506 -0.00044 0.06408 -0.02295 0.04116 0.29622 D22 -1.89659 -0.00046 0.06548 -0.02426 0.04134 -1.85525 D23 0.23553 0.00012 0.06714 -0.02242 0.04468 0.28021 D24 -1.76399 0.00003 0.06607 -0.02131 0.04434 -1.71965 D25 2.36754 0.00001 0.06747 -0.02262 0.04452 2.41206 D26 -1.65204 0.00006 -0.04467 0.02376 -0.02078 -1.67283 D27 2.60947 0.00018 -0.04318 0.02258 -0.02067 2.58880 D28 0.46738 0.00009 -0.04394 0.02097 -0.02308 0.44429 D29 0.48411 0.00002 -0.04415 0.02357 -0.02068 0.46343 D30 -1.53757 0.00014 -0.04266 0.02240 -0.02056 -1.55813 D31 2.60352 0.00004 -0.04343 0.02078 -0.02298 2.58055 D32 2.48712 -0.00001 -0.04380 0.02363 -0.01986 2.46726 D33 0.46545 0.00010 -0.04231 0.02246 -0.01975 0.44570 D34 -1.67664 0.00001 -0.04307 0.02084 -0.02217 -1.69881 D35 -0.89716 -0.00021 -0.00010 -0.00557 -0.00528 -0.90244 D36 -3.03921 -0.00013 0.00046 -0.00657 -0.00594 -3.04515 D37 1.21099 -0.00026 0.00033 -0.00790 -0.00747 1.20353 D38 1.22684 -0.00013 0.00005 -0.00732 -0.00717 1.21968 D39 -0.91521 -0.00005 0.00060 -0.00832 -0.00782 -0.92303 D40 -2.94820 -0.00018 0.00047 -0.00965 -0.00935 -2.95754 D41 -3.03873 -0.00012 -0.00065 -0.00694 -0.00729 -3.04602 D42 1.10240 -0.00004 -0.00010 -0.00794 -0.00795 1.09445 D43 -0.93059 -0.00017 -0.00022 -0.00928 -0.00947 -0.94006 Item Value Threshold Converged? Maximum Force 0.002300 0.000450 NO RMS Force 0.000398 0.000300 NO Maximum Displacement 0.077540 0.001800 NO RMS Displacement 0.018676 0.001200 NO Predicted change in Energy=-4.003695D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.754501 1.264324 -0.008870 2 6 0 -0.566026 1.315453 -0.212067 3 1 0 1.411380 2.111334 -0.175947 4 1 0 -1.072813 2.211310 -0.562138 5 6 0 -1.451875 0.137250 0.061757 6 1 0 -1.805544 0.224765 1.108742 7 1 0 -2.357826 0.187769 -0.574380 8 6 0 -0.779353 -1.236603 -0.133900 9 1 0 -1.184864 -1.705629 -1.051357 10 1 0 -1.082406 -1.897831 0.699998 11 6 0 0.754464 -1.215903 -0.238020 12 1 0 1.045891 -1.204973 -1.306964 13 1 0 1.166811 -2.152873 0.184279 14 6 0 1.399040 -0.009042 0.458322 15 1 0 2.488788 0.001794 0.263942 16 1 0 1.282129 -0.099053 1.558461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337047 0.000000 3 H 1.084819 2.131869 0.000000 4 H 2.131188 1.087171 2.516019 0.000000 5 C 2.478584 1.499290 3.485935 2.198785 0.000000 6 H 2.980532 2.114366 3.944385 2.697239 1.108566 7 H 3.341460 2.147903 4.250385 2.397108 1.108138 8 C 2.936491 2.562150 4.001221 3.486776 1.542090 9 H 3.697098 3.195983 4.698514 3.948962 2.169452 10 H 3.725043 3.379897 4.802047 4.298618 2.164582 11 C 2.490790 2.855194 3.392035 3.897406 2.605537 12 H 2.804885 3.185848 3.522879 4.088356 3.148618 13 H 3.447396 3.897320 4.286378 4.961768 3.480976 14 C 1.501719 2.462761 2.213243 3.475824 2.882079 15 H 2.162443 3.359193 2.409247 4.271928 3.948171 16 H 2.143295 2.924256 2.812594 3.921794 3.125818 6 7 8 9 10 6 H 0.000000 7 H 1.771802 0.000000 8 C 2.175505 2.171276 0.000000 9 H 2.962717 2.277785 1.107318 0.000000 10 H 2.279345 2.756894 1.106548 1.764847 0.000000 11 C 3.231553 3.430712 1.537486 2.159245 2.172325 12 H 4.001308 3.749894 2.169930 2.300491 3.006260 13 H 3.916974 4.298516 2.174475 2.693918 2.321635 14 C 3.278272 3.901186 2.569636 3.440072 3.127859 15 H 4.382316 4.922097 3.517478 4.259227 4.068433 16 H 3.137010 4.228540 2.899623 3.934246 3.092505 11 12 13 14 15 11 C 0.000000 12 H 1.108012 0.000000 13 H 1.107375 1.771141 0.000000 14 C 1.535215 2.161296 2.173716 0.000000 15 H 2.177758 2.450710 2.529141 1.107001 0.000000 16 H 2.180167 3.080507 2.473833 1.109989 1.772561 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 -0.926838 -1.150711 -0.101413 2 6 0 0.383756 -1.405399 -0.173342 3 1 0 -1.686024 -1.884818 -0.349516 4 1 0 0.779296 -2.367668 -0.488818 5 6 0 1.408200 -0.380082 0.210206 6 1 0 1.636362 -0.525586 1.285236 7 1 0 2.355233 -0.568096 -0.333622 8 6 0 0.978627 1.082278 -0.024336 9 1 0 1.542295 1.486306 -0.887581 10 1 0 1.293941 1.685136 0.848354 11 6 0 -0.521563 1.300335 -0.280748 12 1 0 -0.701491 1.339014 -1.373368 13 1 0 -0.825259 2.288274 0.116775 14 6 0 -1.411474 0.205408 0.324295 15 1 0 -2.464548 0.364636 0.022410 16 1 0 -1.394049 0.271817 1.432158 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6342689 4.5663945 2.5525938 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.3359871102 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\YXZ_EXP_REACTANT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000301 -0.000298 0.002883 Ang= 0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.207216767703E-02 A.U. after 10 cycles NFock= 9 Conv=0.59D-08 -V/T= 0.9999 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 0.000125699 -0.000796669 0.000373506 2 6 0.000377284 0.000299360 -0.000369989 3 1 0.000021734 -0.000058102 0.000060922 4 1 0.000516995 -0.000000818 0.000118367 5 6 0.000597319 0.000094347 -0.002032575 6 1 -0.001042971 -0.000384648 0.001355215 7 1 -0.000095216 0.000236401 0.000425097 8 6 -0.000139053 -0.000518703 0.000511006 9 1 -0.000134328 -0.000177071 0.000043930 10 1 0.000242653 -0.000024662 0.000226845 11 6 0.000048061 -0.001020613 -0.000269820 12 1 -0.000033973 0.000053710 -0.000099085 13 1 -0.000252810 0.000573175 -0.000551293 14 6 0.000306732 0.001447097 0.000153411 15 1 -0.000483554 0.000015749 0.000176825 16 1 -0.000054573 0.000261446 -0.000122360 ------------------------------------------------------------------- Cartesian Forces: Max 0.002032575 RMS 0.000547054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001582309 RMS 0.000310640 Search for a local minimum. Step number 12 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 6 7 8 9 10 11 12 DE= 3.50D-05 DEPred=-4.00D-05 R=-8.74D-01 Trust test=-8.74D-01 RLast= 1.68D-01 DXMaxT set to 7.14D-01 ITU= -1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00003 0.00551 0.00998 0.01336 0.02153 Eigenvalues --- 0.02818 0.03188 0.03657 0.04517 0.04741 Eigenvalues --- 0.05090 0.05798 0.06684 0.07912 0.08566 Eigenvalues --- 0.08822 0.09329 0.10051 0.11252 0.11465 Eigenvalues --- 0.12638 0.15971 0.16669 0.19065 0.20385 Eigenvalues --- 0.21918 0.26252 0.26926 0.28696 0.32172 Eigenvalues --- 0.33847 0.34121 0.34207 0.34242 0.34381 Eigenvalues --- 0.34873 0.35067 0.35797 0.38609 0.46546 Eigenvalues --- 0.54096 0.61216 Eigenvalue 1 is 2.75D-05 Eigenvector: D23 D25 D24 D20 D22 1 -0.26033 -0.25949 -0.25787 -0.24811 -0.24728 D21 D17 D19 D18 D12 1 -0.24565 -0.24280 -0.24196 -0.24034 0.19144 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.13930199D-05. EnCoef did 100 forward-backward iterations DidBck=F Rises=F En-DIIS coefs: 0.82135 0.00000 0.00000 0.00206 0.17659 Iteration 1 RMS(Cart)= 0.12868195 RMS(Int)= 0.19753865 Iteration 2 RMS(Cart)= 0.10564254 RMS(Int)= 0.09897720 Iteration 3 RMS(Cart)= 0.07552255 RMS(Int)= 0.02619903 Iteration 4 RMS(Cart)= 0.01907603 RMS(Int)= 0.01341418 Iteration 5 RMS(Cart)= 0.00039914 RMS(Int)= 0.01340788 Iteration 6 RMS(Cart)= 0.00000110 RMS(Int)= 0.01340788 Iteration 7 RMS(Cart)= 0.00000001 RMS(Int)= 0.01340788 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52665 -0.00040 0.00010 -0.00817 -0.00275 2.52391 R2 2.05001 -0.00004 -0.00027 -0.00149 -0.00176 2.04825 R3 2.83784 -0.00124 -0.00033 -0.00478 0.00656 2.84440 R4 2.05446 -0.00028 -0.00056 0.01169 0.01113 2.06559 R5 2.83325 0.00070 0.00051 0.00498 0.00000 2.83325 R6 2.09489 0.00158 0.00127 -0.04217 -0.04090 2.05398 R7 2.09408 -0.00016 -0.00034 0.01875 0.01840 2.11248 R8 2.91413 0.00041 0.00019 0.00040 -0.01105 2.90308 R9 2.09253 0.00009 -0.00021 -0.00135 -0.00156 2.09097 R10 2.09107 0.00012 -0.00005 -0.00156 -0.00161 2.08946 R11 2.90543 0.00014 0.00039 -0.00864 -0.01474 2.89069 R12 2.09384 0.00009 -0.00001 -0.00246 -0.00247 2.09136 R13 2.09264 -0.00079 -0.00090 0.01912 0.01822 2.11086 R14 2.90114 0.00086 0.00091 -0.02716 -0.01879 2.88234 R15 2.09193 -0.00051 -0.00094 0.00453 0.00359 2.09552 R16 2.09757 -0.00014 0.00008 0.00789 0.00797 2.10554 A1 2.14692 -0.00005 0.00077 -0.02834 -0.01717 2.12975 A2 2.09856 0.00023 -0.00178 0.05396 0.03124 2.12980 A3 2.03765 -0.00018 0.00100 -0.02544 -0.01404 2.02361 A4 2.14223 -0.00050 0.00007 -0.02550 -0.00685 2.13538 A5 2.12438 0.00008 -0.00229 0.08992 0.04886 2.17324 A6 2.01633 0.00042 0.00223 -0.06323 -0.04234 1.97399 A7 1.87439 0.00033 0.00126 -0.01640 0.00775 1.88214 A8 1.92024 0.00007 0.00146 -0.05848 -0.04218 1.87806 A9 2.00343 -0.00015 -0.00201 0.05960 -0.00312 2.00031 A10 1.85225 -0.00029 -0.00127 0.03979 0.03098 1.88323 A11 1.90635 -0.00025 -0.00119 -0.00614 0.00746 1.91381 A12 1.90109 0.00027 0.00172 -0.01854 0.00168 1.90277 A13 1.89946 0.00009 0.00040 -0.01004 0.00826 1.90771 A14 1.89369 0.00015 0.00039 0.00411 0.02171 1.91540 A15 2.01714 -0.00024 -0.00196 0.02611 -0.03370 1.98344 A16 1.84522 -0.00003 0.00037 -0.00249 -0.01062 1.83459 A17 1.89118 -0.00001 0.00100 -0.00724 0.01524 1.90642 A18 1.90954 0.00005 -0.00002 -0.01282 0.00080 1.91034 A19 1.90483 0.00007 0.00001 0.00439 0.01089 1.91572 A20 1.91161 -0.00010 0.00078 -0.01988 -0.00532 1.90630 A21 1.98092 -0.00001 -0.00072 0.01776 -0.01740 1.96352 A22 1.85283 -0.00005 -0.00003 0.01045 0.00538 1.85822 A23 1.89589 -0.00002 -0.00019 0.01051 0.02005 1.91594 A24 1.91329 0.00011 0.00018 -0.02317 -0.01222 1.90107 A25 1.92332 0.00005 -0.00181 0.03885 0.02467 1.94798 A26 1.93862 -0.00011 0.00070 -0.02508 -0.01678 1.92184 A27 1.90911 -0.00009 0.00066 0.00359 0.00411 1.91323 A28 1.91917 0.00004 0.00051 -0.00350 0.00115 1.92032 A29 1.91940 0.00013 0.00001 -0.00828 -0.00556 1.91384 A30 1.85304 -0.00001 0.00000 -0.00755 -0.00925 1.84379 D1 0.00287 -0.00009 0.00305 0.05611 0.06047 0.06334 D2 -3.11377 0.00003 0.00257 -0.00345 -0.00321 -3.11698 D3 -3.12726 -0.00012 0.00468 0.03648 0.04212 -3.08514 D4 0.03928 0.00000 0.00419 -0.02308 -0.02155 0.01773 D5 0.68594 0.00003 0.00561 -0.26729 -0.26361 0.42234 D6 2.81720 0.00004 0.00548 -0.26204 -0.25679 2.56041 D7 -1.42618 -0.00010 0.00631 -0.28388 -0.27535 -1.70153 D8 -2.44489 -0.00001 0.00714 -0.28567 -0.28086 -2.72575 D9 -0.31363 0.00000 0.00701 -0.28042 -0.27404 -0.58767 D10 1.72617 -0.00013 0.00784 -0.30225 -0.29260 1.43357 D11 1.59224 -0.00019 -0.01759 0.55416 0.53484 2.12708 D12 -2.68236 -0.00031 -0.01763 0.56203 0.55363 -2.12873 D13 -0.53100 -0.00001 -0.01568 0.53519 0.52159 -0.00941 D14 -1.52609 -0.00006 -0.01802 0.49833 0.47602 -1.05007 D15 0.48250 -0.00019 -0.01806 0.50619 0.49480 0.97730 D16 2.63385 0.00011 -0.01611 0.47936 0.46276 3.09661 D17 -1.88135 -0.00014 0.01558 -0.72066 -0.69642 -2.57778 D18 2.40197 -0.00024 0.01472 -0.71463 -0.69998 1.70198 D19 0.25049 -0.00025 0.01582 -0.71963 -0.69380 -0.44331 D20 2.29609 -0.00028 0.01617 -0.73533 -0.70992 1.58617 D21 0.29622 -0.00038 0.01531 -0.72931 -0.71348 -0.41726 D22 -1.85525 -0.00039 0.01641 -0.73430 -0.70730 -2.56255 D23 0.28021 0.00006 0.01739 -0.76920 -0.75226 -0.47205 D24 -1.71965 -0.00004 0.01653 -0.76317 -0.75582 -2.47547 D25 2.41206 -0.00005 0.01763 -0.76817 -0.74964 1.66242 D26 -1.67283 0.00004 -0.00598 0.42395 0.41852 -1.25431 D27 2.58880 0.00011 -0.00638 0.42004 0.40891 2.99771 D28 0.44429 0.00005 -0.00669 0.45247 0.44022 0.88451 D29 0.46343 -0.00002 -0.00604 0.42336 0.41745 0.88088 D30 -1.55813 0.00006 -0.00645 0.41945 0.40783 -1.15030 D31 2.58055 0.00000 -0.00676 0.45188 0.43915 3.01969 D32 2.46726 -0.00003 -0.00507 0.40972 0.41355 2.88081 D33 0.44570 0.00005 -0.00548 0.40581 0.40394 0.84964 D34 -1.69881 -0.00002 -0.00579 0.43823 0.43525 -1.26356 D35 -0.90244 -0.00017 -0.00453 0.03831 0.04366 -0.85878 D36 -3.04515 -0.00010 -0.00454 0.04623 0.04742 -2.99773 D37 1.20353 -0.00018 -0.00485 0.06233 0.06121 1.26473 D38 1.21968 -0.00011 -0.00513 0.06322 0.06024 1.27991 D39 -0.92303 -0.00003 -0.00514 0.07114 0.06400 -0.85903 D40 -2.95754 -0.00011 -0.00545 0.08725 0.07779 -2.87976 D41 -3.04602 -0.00013 -0.00517 0.06892 0.07106 -2.97497 D42 1.09445 -0.00005 -0.00518 0.07684 0.07482 1.16927 D43 -0.94006 -0.00013 -0.00549 0.09295 0.08861 -0.85145 Item Value Threshold Converged? Maximum Force 0.001582 0.000450 NO RMS Force 0.000311 0.000300 NO Maximum Displacement 1.087388 0.001800 NO RMS Displacement 0.306957 0.001200 NO Predicted change in Energy=-6.930625D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.740929 1.259095 0.161350 2 6 0 -0.572658 1.319743 -0.072364 3 1 0 1.354795 2.149977 0.227000 4 1 0 -1.089086 2.263198 -0.267244 5 6 0 -1.478754 0.127392 -0.144174 6 1 0 -2.255776 0.254062 0.605219 7 1 0 -1.966935 0.133798 -1.149801 8 6 0 -0.776485 -1.223161 0.062876 9 1 0 -1.289167 -1.997956 -0.538103 10 1 0 -0.894147 -1.548222 1.113140 11 6 0 0.709122 -1.204278 -0.301205 12 1 0 0.824317 -1.145809 -1.400342 13 1 0 1.177660 -2.167555 0.015490 14 6 0 1.457105 -0.050081 0.358186 15 1 0 2.487781 0.014594 -0.045772 16 1 0 1.573595 -0.252701 1.447602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335593 0.000000 3 H 1.083888 2.119901 0.000000 4 H 2.130931 1.093061 2.495926 0.000000 5 C 2.510196 1.499289 3.501088 2.174546 0.000000 6 H 3.191763 2.104206 4.095579 2.481730 1.086922 7 H 3.212154 2.123993 4.122432 2.466550 1.117876 8 C 2.910985 2.554642 3.993413 3.515878 1.536244 9 H 3.901141 3.425993 4.978078 4.274439 2.169845 10 H 3.385322 3.119936 4.418106 4.058372 2.174923 11 C 2.506626 2.840072 3.456431 3.906160 2.566087 12 H 2.868692 3.129538 3.713738 4.070177 2.916013 13 H 3.457447 3.902894 4.326337 4.984942 3.514088 14 C 1.505189 2.486308 2.206339 3.496499 2.983811 15 H 2.154802 3.327221 2.432677 4.230749 3.969358 16 H 2.152512 3.064193 2.703813 4.044788 3.463388 6 7 8 9 10 6 H 0.000000 7 H 1.782691 0.000000 8 C 2.159774 2.174648 0.000000 9 H 2.704275 2.319034 1.106493 0.000000 10 H 2.315221 3.016781 1.105696 1.756390 0.000000 11 C 3.426219 3.109958 1.529686 2.163147 2.165442 12 H 3.933050 3.080787 2.170151 2.436478 3.071261 13 H 4.242699 4.067261 2.170901 2.533863 2.425035 14 C 3.733499 3.745916 2.540128 3.484187 2.888385 15 H 4.794003 4.591033 3.492746 4.307909 3.901654 16 H 3.953543 4.408088 2.895192 3.896710 2.807132 11 12 13 14 15 11 C 0.000000 12 H 1.106703 0.000000 13 H 1.117017 1.781404 0.000000 14 C 1.525269 2.166439 2.163152 0.000000 15 H 2.171295 2.438956 2.545966 1.108899 0.000000 16 H 2.170516 3.077311 2.423711 1.114205 1.771256 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 -0.772763 -1.264379 0.007365 2 6 0 0.556960 -1.349970 -0.083849 3 1 0 -1.409660 -2.140161 -0.039322 4 1 0 1.070813 -2.296972 -0.268038 5 6 0 1.491563 -0.180912 0.003828 6 1 0 2.177852 -0.364246 0.826504 7 1 0 2.087817 -0.153090 -0.941347 8 6 0 0.800706 1.177109 0.200148 9 1 0 1.393768 1.965118 -0.301495 10 1 0 0.808522 1.448698 1.271942 11 6 0 -0.635511 1.216333 -0.324903 12 1 0 -0.629573 1.213183 -1.431585 13 1 0 -1.114829 2.176042 -0.013548 14 6 0 -1.477221 0.053193 0.189949 15 1 0 -2.458014 0.036078 -0.327168 16 1 0 -1.709102 0.207106 1.268835 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6957370 4.5365293 2.5249813 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.3321348977 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\YXZ_EXP_REACTANT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997907 -0.005833 0.007106 -0.064016 Ang= -7.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.422419735074E-02 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9998 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 -0.000144369 -0.004311998 0.001434345 2 6 -0.000540254 0.003112732 -0.002656955 3 1 0.001362646 0.000750212 -0.000323229 4 1 0.002245273 -0.000002859 0.002399150 5 6 0.008429833 -0.000286019 -0.010975554 6 1 -0.010002434 -0.000258045 0.005892515 7 1 -0.000308504 -0.000364694 0.003516693 8 6 -0.001982903 -0.002638176 0.001478461 9 1 -0.000480573 -0.000398472 -0.000351705 10 1 0.000441222 0.001143349 0.001481396 11 6 0.002374180 -0.008856613 -0.001368037 12 1 -0.000161653 0.000301531 -0.000269990 13 1 -0.001983460 0.002967704 -0.002748611 14 6 0.001914085 0.006859415 0.003866228 15 1 -0.000520786 0.000123957 0.000131473 16 1 -0.000642303 0.001857976 -0.001506180 ------------------------------------------------------------------- Cartesian Forces: Max 0.010975554 RMS 0.003493726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011183178 RMS 0.001773235 Search for a local minimum. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 13 DE= -2.12D-03 DEPred=-6.93D-04 R= 3.05D+00 TightC=F SS= 1.41D+00 RLast= 2.72D+00 DXNew= 1.2000D+00 8.1546D+00 Trust test= 3.05D+00 RLast= 2.72D+00 DXMaxT set to 1.20D+00 ITU= 1 -1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00036 0.00508 0.00928 0.01276 0.02119 Eigenvalues --- 0.02893 0.03164 0.03769 0.04106 0.04714 Eigenvalues --- 0.04946 0.05587 0.06309 0.07701 0.08377 Eigenvalues --- 0.08602 0.09452 0.09871 0.11172 0.11357 Eigenvalues --- 0.12490 0.15952 0.16572 0.18375 0.19816 Eigenvalues --- 0.21860 0.25486 0.27190 0.28309 0.31752 Eigenvalues --- 0.33822 0.34026 0.34184 0.34207 0.34299 Eigenvalues --- 0.34560 0.35038 0.35718 0.37853 0.44910 Eigenvalues --- 0.48359 0.60672 RFO step: Lambda=-2.08322132D-03 EMin=-3.62292178D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.10025507 RMS(Int)= 0.01489512 Iteration 2 RMS(Cart)= 0.01590021 RMS(Int)= 0.00192890 Iteration 3 RMS(Cart)= 0.00018732 RMS(Int)= 0.00192230 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00192230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52391 -0.00001 0.00000 0.00158 0.00229 2.52619 R2 2.04825 0.00137 0.00000 0.00412 0.00412 2.05237 R3 2.84440 -0.00383 0.00000 -0.00892 -0.00719 2.83721 R4 2.06559 -0.00149 0.00000 -0.00311 -0.00311 2.06248 R5 2.83325 0.00348 0.00000 0.00904 0.00812 2.84136 R6 2.05398 0.01118 0.00000 0.03145 0.03145 2.08544 R7 2.11248 -0.00303 0.00000 -0.01272 -0.01272 2.09976 R8 2.90308 0.00226 0.00000 -0.00536 -0.00713 2.89595 R9 2.09097 0.00069 0.00000 0.00220 0.00220 2.09316 R10 2.08946 0.00102 0.00000 0.00271 0.00271 2.09217 R11 2.89069 0.00265 0.00000 0.01772 0.01730 2.90798 R12 2.09136 0.00027 0.00000 -0.00106 -0.00106 2.09031 R13 2.11086 -0.00417 0.00000 -0.00962 -0.00962 2.10123 R14 2.88234 0.00621 0.00000 0.01506 0.01585 2.89819 R15 2.09552 -0.00052 0.00000 0.00495 0.00495 2.10046 R16 2.10554 -0.00188 0.00000 -0.01086 -0.01086 2.09468 A1 2.12975 -0.00016 0.00000 -0.00431 -0.00273 2.12702 A2 2.12980 0.00159 0.00000 0.02031 0.01697 2.14677 A3 2.02361 -0.00143 0.00000 -0.01589 -0.01429 2.00932 A4 2.13538 -0.00206 0.00000 -0.00752 -0.00452 2.13087 A5 2.17324 -0.00038 0.00000 -0.00310 -0.00909 2.16416 A6 1.97399 0.00247 0.00000 0.01031 0.01325 1.98724 A7 1.88214 0.00111 0.00000 0.01278 0.01556 1.89770 A8 1.87806 0.00091 0.00000 0.01658 0.01928 1.89735 A9 2.00031 -0.00029 0.00000 -0.01851 -0.02753 1.97278 A10 1.88323 -0.00127 0.00000 -0.01376 -0.01496 1.86827 A11 1.91381 -0.00074 0.00000 -0.00988 -0.00698 1.90683 A12 1.90277 0.00022 0.00000 0.01297 0.01516 1.91793 A13 1.90771 0.00008 0.00000 -0.00042 0.00259 1.91030 A14 1.91540 -0.00046 0.00000 -0.00605 -0.00426 1.91114 A15 1.98344 -0.00021 0.00000 -0.02454 -0.03226 1.95118 A16 1.83459 0.00039 0.00000 0.01197 0.01064 1.84523 A17 1.90642 -0.00016 0.00000 0.00875 0.01105 1.91747 A18 1.91034 0.00039 0.00000 0.01322 0.01517 1.92551 A19 1.91572 0.00042 0.00000 -0.00028 0.00048 1.91620 A20 1.90630 0.00017 0.00000 0.01512 0.01660 1.92290 A21 1.96352 -0.00143 0.00000 -0.01731 -0.02139 1.94213 A22 1.85822 -0.00056 0.00000 -0.00407 -0.00466 1.85356 A23 1.91594 0.00016 0.00000 -0.00795 -0.00752 1.90842 A24 1.90107 0.00129 0.00000 0.01550 0.01746 1.91853 A25 1.94798 0.00052 0.00000 0.01587 0.01333 1.96132 A26 1.92184 -0.00028 0.00000 0.00075 0.00172 1.92356 A27 1.91323 -0.00117 0.00000 -0.01685 -0.01628 1.89695 A28 1.92032 -0.00016 0.00000 -0.00185 -0.00103 1.91929 A29 1.91384 0.00092 0.00000 -0.00177 -0.00116 1.91268 A30 1.84379 0.00015 0.00000 0.00291 0.00256 1.84635 D1 0.06334 -0.00098 0.00000 -0.03945 -0.03986 0.02348 D2 -3.11698 -0.00009 0.00000 -0.04964 -0.05003 3.11618 D3 -3.08514 -0.00097 0.00000 -0.01923 -0.01986 -3.10500 D4 0.01773 -0.00009 0.00000 -0.02942 -0.03003 -0.01229 D5 0.42234 0.00018 0.00000 -0.10921 -0.10945 0.31289 D6 2.56041 0.00014 0.00000 -0.10015 -0.10024 2.46017 D7 -1.70153 -0.00052 0.00000 -0.10595 -0.10554 -1.80707 D8 -2.72575 0.00019 0.00000 -0.09011 -0.09065 -2.81640 D9 -0.58767 0.00014 0.00000 -0.08105 -0.08145 -0.66912 D10 1.43357 -0.00051 0.00000 -0.08686 -0.08674 1.34683 D11 2.12708 -0.00018 0.00000 0.20123 0.20015 2.32723 D12 -2.12873 -0.00062 0.00000 0.20022 0.20095 -1.92778 D13 -0.00941 0.00014 0.00000 0.21686 0.21608 0.20667 D14 -1.05007 0.00055 0.00000 0.19154 0.19043 -0.85965 D15 0.97730 0.00011 0.00000 0.19054 0.19123 1.16853 D16 3.09661 0.00087 0.00000 0.20717 0.20636 -2.98021 D17 -2.57778 -0.00044 0.00000 -0.24305 -0.24216 -2.81994 D18 1.70198 -0.00070 0.00000 -0.25380 -0.25399 1.44799 D19 -0.44331 -0.00072 0.00000 -0.24902 -0.24806 -0.69137 D20 1.58617 -0.00112 0.00000 -0.23932 -0.23833 1.34784 D21 -0.41726 -0.00139 0.00000 -0.25007 -0.25016 -0.66742 D22 -2.56255 -0.00141 0.00000 -0.24529 -0.24423 -2.80678 D23 -0.47205 0.00071 0.00000 -0.22456 -0.22499 -0.69704 D24 -2.47547 0.00044 0.00000 -0.23531 -0.23682 -2.71230 D25 1.66242 0.00043 0.00000 -0.23053 -0.23089 1.43153 D26 -1.25431 0.00008 0.00000 0.14076 0.14022 -1.11409 D27 2.99771 0.00042 0.00000 0.13714 0.13595 3.13366 D28 0.88451 -0.00040 0.00000 0.11839 0.11660 1.00111 D29 0.88088 -0.00007 0.00000 0.12974 0.12949 1.01036 D30 -1.15030 0.00026 0.00000 0.12612 0.12522 -1.02508 D31 3.01969 -0.00055 0.00000 0.10738 0.10587 3.12556 D32 2.88081 0.00052 0.00000 0.15602 0.15715 3.03796 D33 0.84964 0.00086 0.00000 0.15240 0.15288 1.00252 D34 -1.26356 0.00005 0.00000 0.13365 0.13353 -1.13003 D35 -0.85878 0.00009 0.00000 0.06512 0.06598 -0.79280 D36 -2.99773 0.00020 0.00000 0.05459 0.05525 -2.94247 D37 1.26473 -0.00042 0.00000 0.05315 0.05341 1.31814 D38 1.27991 -0.00024 0.00000 0.04707 0.04703 1.32694 D39 -0.85903 -0.00013 0.00000 0.03654 0.03630 -0.82273 D40 -2.87976 -0.00075 0.00000 0.03510 0.03446 -2.84530 D41 -2.97497 -0.00009 0.00000 0.04657 0.04710 -2.92787 D42 1.16927 0.00003 0.00000 0.03604 0.03637 1.20564 D43 -0.85145 -0.00060 0.00000 0.03460 0.03453 -0.81692 Item Value Threshold Converged? Maximum Force 0.011183 0.000450 NO RMS Force 0.001773 0.000300 NO Maximum Displacement 0.426018 0.001800 NO RMS Displacement 0.109934 0.001200 NO Predicted change in Energy=-2.072331D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.726597 1.244612 0.223431 2 6 0 -0.586998 1.315458 -0.014257 3 1 0 1.334771 2.135077 0.352817 4 1 0 -1.108051 2.269551 -0.111210 5 6 0 -1.467854 0.116516 -0.231955 6 1 0 -2.379238 0.230615 0.379780 7 1 0 -1.789493 0.098919 -1.295386 8 6 0 -0.780664 -1.205419 0.126819 9 1 0 -1.323128 -2.044695 -0.350934 10 1 0 -0.859858 -1.379043 1.217378 11 6 0 0.694534 -1.219689 -0.310915 12 1 0 0.758792 -1.152565 -1.413147 13 1 0 1.168322 -2.185834 -0.030796 14 6 0 1.472076 -0.055391 0.315140 15 1 0 2.468802 0.038605 -0.167740 16 1 0 1.673687 -0.274622 1.382834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336804 0.000000 3 H 1.086068 2.121253 0.000000 4 H 2.128008 1.091416 2.490137 0.000000 5 C 2.509102 1.503583 3.503035 2.186229 0.000000 6 H 3.270909 2.131730 4.173914 2.452396 1.103566 7 H 3.154382 2.137113 4.077197 2.564815 1.111146 8 C 2.878163 2.532239 3.960436 3.498465 1.532469 9 H 3.918011 3.456280 5.003017 4.326251 2.169317 10 H 3.223095 2.975183 4.232364 3.890885 2.169544 11 C 2.521772 2.856099 3.479209 3.932428 2.543148 12 H 2.902737 3.139934 3.776104 4.109869 2.822009 13 H 3.468100 3.916691 4.341098 5.003878 3.505810 14 C 1.501386 2.495499 2.195090 3.499170 2.995339 15 H 2.154704 3.315393 2.439713 4.215946 3.937951 16 H 2.132901 3.096920 2.642432 4.055003 3.553845 6 7 8 9 10 6 H 0.000000 7 H 1.780821 0.000000 8 C 2.163706 2.177545 0.000000 9 H 2.612729 2.388424 1.107655 0.000000 10 H 2.366661 3.059832 1.107129 1.765591 0.000000 11 C 3.468215 2.979648 1.538839 2.180182 2.185682 12 H 3.869755 2.841450 2.178122 2.501716 3.096931 13 H 4.311958 3.945624 2.187373 2.515895 2.514431 14 C 3.862460 3.640802 2.536310 3.494875 2.829135 15 H 4.882637 4.405485 3.491904 4.330408 3.874050 16 H 4.205661 4.393860 2.909948 3.888446 2.768750 11 12 13 14 15 11 C 0.000000 12 H 1.106142 0.000000 13 H 1.111925 1.773768 0.000000 14 C 1.533658 2.167842 2.179616 0.000000 15 H 2.179870 2.427768 2.580336 1.111518 0.000000 16 H 2.172712 3.070069 2.430324 1.108458 1.770480 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 -0.723685 -1.282996 0.040089 2 6 0 0.609069 -1.331280 -0.052004 3 1 0 -1.331560 -2.183012 0.038694 4 1 0 1.149399 -2.273995 -0.154572 5 6 0 1.494010 -0.116179 -0.086231 6 1 0 2.332218 -0.268371 0.615269 7 1 0 1.932862 -0.023373 -1.102815 8 6 0 0.754669 1.174571 0.282281 9 1 0 1.337027 2.047407 -0.072565 10 1 0 0.708684 1.272439 1.384117 11 6 0 -0.662065 1.212569 -0.317257 12 1 0 -0.601236 1.221820 -1.421686 13 1 0 -1.176161 2.154806 -0.026964 14 6 0 -1.490664 0.004150 0.135791 15 1 0 -2.425590 -0.060576 -0.461868 16 1 0 -1.813646 0.147841 1.186370 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7122196 4.5233809 2.5339514 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.3415978037 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\YXZ_EXP_REACTANT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999838 -0.006388 0.001287 -0.016749 Ang= -2.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.580020479697E-02 A.U. after 13 cycles NFock= 12 Conv=0.27D-08 -V/T= 0.9997 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 -0.000978850 -0.001488283 -0.002191388 2 6 -0.001111703 0.000660073 -0.003177186 3 1 0.000312934 0.000801801 0.000912486 4 1 0.001385244 -0.000479410 0.001726996 5 6 0.003632167 0.003261370 0.000104844 6 1 -0.003479454 -0.000150948 0.000001492 7 1 -0.000128491 0.000364941 0.000892194 8 6 0.002022288 -0.004045097 -0.001165600 9 1 0.000883112 0.000045083 0.000375531 10 1 0.001784352 0.000384379 -0.000193378 11 6 -0.001454219 -0.003297201 0.001043633 12 1 -0.000760693 -0.000135712 -0.000335757 13 1 -0.001884820 0.002766982 -0.000758356 14 6 0.001247999 0.001264828 0.001040255 15 1 -0.001907637 -0.000071852 0.000471558 16 1 0.000437771 0.000119047 0.001252675 ------------------------------------------------------------------- Cartesian Forces: Max 0.004045097 RMS 0.001619636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003906808 RMS 0.000931125 Search for a local minimum. Step number 14 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 13 14 DE= -1.58D-03 DEPred=-2.07D-03 R= 7.60D-01 TightC=F SS= 1.41D+00 RLast= 1.01D+00 DXNew= 2.0182D+00 3.0241D+00 Trust test= 7.60D-01 RLast= 1.01D+00 DXMaxT set to 2.02D+00 ITU= 1 1 -1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.01868 0.00341 0.00605 0.01148 0.01351 Eigenvalues --- 0.02394 0.03235 0.03468 0.03856 0.04686 Eigenvalues --- 0.04875 0.05456 0.06036 0.07526 0.08089 Eigenvalues --- 0.08467 0.09069 0.09639 0.09784 0.11123 Eigenvalues --- 0.12048 0.12850 0.16013 0.17610 0.19047 Eigenvalues --- 0.19435 0.22271 0.26980 0.27752 0.30262 Eigenvalues --- 0.32040 0.33863 0.34144 0.34244 0.34294 Eigenvalues --- 0.34615 0.35209 0.35850 0.36614 0.38100 Eigenvalues --- 0.47130 0.60217 RFO step: Lambda=-1.86919474D-02 EMin=-1.86836892D-02 I= 1 Eig= -1.87D-02 Dot1= 2.33D-04 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.33D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.08D-04. Quartic linear search produced a step of 0.23494. Iteration 1 RMS(Cart)= 0.06397834 RMS(Int)= 0.00330633 Iteration 2 RMS(Cart)= 0.00347178 RMS(Int)= 0.00090658 Iteration 3 RMS(Cart)= 0.00000841 RMS(Int)= 0.00090654 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00090654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52619 -0.00112 0.00054 0.00050 0.00109 2.52728 R2 2.05237 0.00094 0.00097 0.02389 0.02486 2.07723 R3 2.83721 -0.00055 -0.00169 -0.06919 -0.07071 2.76650 R4 2.06248 -0.00123 -0.00073 -0.04193 -0.04266 2.01982 R5 2.84136 -0.00076 0.00191 0.04572 0.04748 2.88884 R6 2.08544 0.00286 0.00739 0.19568 0.20307 2.28851 R7 2.09976 -0.00082 -0.00299 -0.08244 -0.08542 2.01434 R8 2.89595 0.00336 -0.00168 0.04943 0.04766 2.94360 R9 2.09316 -0.00063 0.00052 0.00251 0.00303 2.09620 R10 2.09217 -0.00038 0.00064 0.00955 0.01018 2.10235 R11 2.90798 -0.00391 0.00406 0.07947 0.08333 2.99131 R12 2.09031 0.00028 -0.00025 -0.00098 -0.00123 2.08908 R13 2.10123 -0.00340 -0.00226 -0.09034 -0.09260 2.00863 R14 2.89819 0.00128 0.00372 0.08683 0.09081 2.98900 R15 2.10046 -0.00192 0.00116 -0.00468 -0.00352 2.09695 R16 2.09468 0.00126 -0.00255 -0.04133 -0.04389 2.05080 A1 2.12702 -0.00044 -0.00064 -0.00887 -0.00872 2.11831 A2 2.14677 0.00069 0.00399 0.06142 0.06378 2.21056 A3 2.00932 -0.00025 -0.00336 -0.05246 -0.05503 1.95429 A4 2.13087 -0.00097 -0.00106 -0.06086 -0.06127 2.06960 A5 2.16416 -0.00060 -0.00213 -0.03342 -0.03769 2.12647 A6 1.98724 0.00160 0.00311 0.09609 0.09987 2.08711 A7 1.89770 0.00043 0.00366 0.03013 0.03501 1.93271 A8 1.89735 -0.00016 0.00453 0.07172 0.07518 1.97253 A9 1.97278 0.00008 -0.00647 0.02049 0.01088 1.98366 A10 1.86827 -0.00071 -0.00351 -0.08388 -0.08896 1.77931 A11 1.90683 0.00026 -0.00164 -0.05650 -0.05762 1.84921 A12 1.91793 0.00006 0.00356 0.01259 0.01367 1.93160 A13 1.91030 0.00069 0.00061 -0.01443 -0.01306 1.89724 A14 1.91114 0.00040 -0.00100 -0.06515 -0.06510 1.84605 A15 1.95118 -0.00003 -0.00758 0.03084 0.02062 1.97180 A16 1.84523 0.00030 0.00250 0.07422 0.07619 1.92142 A17 1.91747 -0.00048 0.00260 -0.02087 -0.01730 1.90017 A18 1.92551 -0.00086 0.00356 -0.00297 0.00095 1.92646 A19 1.91620 -0.00018 0.00011 -0.02694 -0.02858 1.88762 A20 1.92290 -0.00050 0.00390 0.03019 0.03430 1.95720 A21 1.94213 -0.00014 -0.00503 -0.00889 -0.01693 1.92521 A22 1.85356 0.00008 -0.00110 -0.00281 -0.00284 1.85071 A23 1.90842 0.00039 -0.00177 -0.04499 -0.04718 1.86124 A24 1.91853 0.00038 0.00410 0.05305 0.05713 1.97566 A25 1.96132 -0.00010 0.00313 0.02210 0.02434 1.98566 A26 1.92356 -0.00038 0.00040 0.01047 0.01166 1.93521 A27 1.89695 0.00019 -0.00383 -0.05479 -0.05870 1.83824 A28 1.91929 -0.00002 -0.00024 -0.01486 -0.01518 1.90411 A29 1.91268 0.00030 -0.00027 0.01257 0.01290 1.92558 A30 1.84635 0.00003 0.00060 0.02414 0.02469 1.87105 D1 0.02348 -0.00046 -0.00936 -0.10638 -0.11464 -0.09116 D2 3.11618 0.00043 -0.01175 -0.05550 -0.06825 3.04793 D3 -3.10500 -0.00110 -0.00467 -0.11481 -0.11876 3.05943 D4 -0.01229 -0.00021 -0.00705 -0.06393 -0.07237 -0.08467 D5 0.31289 0.00035 -0.02571 0.03091 0.00523 0.31812 D6 2.46017 -0.00003 -0.02355 0.03498 0.01187 2.47204 D7 -1.80707 -0.00010 -0.02480 0.03851 0.01425 -1.79282 D8 -2.81640 -0.00025 -0.02130 0.02277 0.00121 -2.81519 D9 -0.66912 -0.00063 -0.01914 0.02684 0.00785 -0.66127 D10 1.34683 -0.00070 -0.02038 0.03037 0.01023 1.35706 D11 2.32723 0.00003 0.04702 -0.02458 0.02136 2.34859 D12 -1.92778 -0.00067 0.04721 -0.06876 -0.02305 -1.95083 D13 0.20667 -0.00066 0.05077 0.01244 0.06287 0.26954 D14 -0.85965 0.00079 0.04474 0.01890 0.06412 -0.79552 D15 1.16853 0.00009 0.04493 -0.02529 0.01972 1.18824 D16 -2.98021 0.00010 0.04848 0.05591 0.10563 -2.87458 D17 -2.81994 0.00036 -0.05689 0.07883 0.02239 -2.79755 D18 1.44799 -0.00061 -0.05967 0.03436 -0.02521 1.42278 D19 -0.69137 0.00022 -0.05828 0.06295 0.00497 -0.68639 D20 1.34784 -0.00043 -0.05599 0.06683 0.01166 1.35950 D21 -0.66742 -0.00140 -0.05877 0.02235 -0.03593 -0.70335 D22 -2.80678 -0.00057 -0.05738 0.05095 -0.00575 -2.81253 D23 -0.69704 0.00025 -0.05286 0.19418 0.14099 -0.55605 D24 -2.71230 -0.00072 -0.05564 0.14971 0.09340 -2.61890 D25 1.43153 0.00011 -0.05424 0.17831 0.12358 1.55511 D26 -1.11409 -0.00048 0.03294 -0.04401 -0.01106 -1.12514 D27 3.13366 -0.00018 0.03194 -0.04238 -0.01014 3.12351 D28 1.00111 -0.00022 0.02739 -0.12458 -0.09688 0.90423 D29 1.01036 0.00005 0.03042 -0.05608 -0.02602 0.98435 D30 -1.02508 0.00035 0.02942 -0.05444 -0.02510 -1.05018 D31 3.12556 0.00031 0.02487 -0.13665 -0.11184 3.01373 D32 3.03796 -0.00037 0.03692 0.02013 0.05727 3.09523 D33 1.00252 -0.00007 0.03592 0.02176 0.05818 1.06070 D34 -1.13003 -0.00011 0.03137 -0.06044 -0.02855 -1.15858 D35 -0.79280 -0.00070 0.01550 0.07043 0.08673 -0.70607 D36 -2.94247 -0.00012 0.01298 0.05222 0.06564 -2.87683 D37 1.31814 -0.00032 0.01255 0.02431 0.03712 1.35526 D38 1.32694 -0.00076 0.01105 0.00065 0.01276 1.33971 D39 -0.82273 -0.00018 0.00853 -0.01756 -0.00832 -0.83105 D40 -2.84530 -0.00038 0.00810 -0.04546 -0.03685 -2.88214 D41 -2.92787 -0.00023 0.01106 0.00154 0.01280 -2.91507 D42 1.20564 0.00035 0.00854 -0.01668 -0.00829 1.19735 D43 -0.81692 0.00015 0.00811 -0.04458 -0.03681 -0.85374 Item Value Threshold Converged? Maximum Force 0.003907 0.000450 NO RMS Force 0.000931 0.000300 NO Maximum Displacement 0.239660 0.001800 NO RMS Displacement 0.063772 0.001200 NO Predicted change in Energy=-3.582984D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729303 1.222205 0.202129 2 6 0 -0.586918 1.339270 -0.003884 3 1 0 1.373445 2.107055 0.304172 4 1 0 -1.022709 2.315043 0.015613 5 6 0 -1.473348 0.121968 -0.267253 6 1 0 -2.487354 0.179171 0.392373 7 1 0 -1.857879 0.093563 -1.261014 8 6 0 -0.799293 -1.233314 0.100512 9 1 0 -1.328269 -2.049834 -0.432344 10 1 0 -0.929203 -1.347227 1.199532 11 6 0 0.736125 -1.283397 -0.281148 12 1 0 0.819928 -1.215651 -1.381376 13 1 0 1.186723 -2.206701 -0.008614 14 6 0 1.489775 -0.024180 0.308932 15 1 0 2.478339 0.072059 -0.185855 16 1 0 1.673630 -0.157935 1.370083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337379 0.000000 3 H 1.099224 2.127773 0.000000 4 H 2.073314 1.068843 2.422412 0.000000 5 C 2.506493 1.528707 3.517290 2.256694 0.000000 6 H 3.386885 2.261527 4.316281 2.617075 1.211027 7 H 3.179329 2.178877 4.116481 2.694858 1.065942 8 C 2.894219 2.583446 3.990029 3.556397 1.557687 9 H 3.916936 3.495598 5.012129 4.398429 2.182893 10 H 3.216743 2.963551 4.246872 3.850017 2.146179 11 C 2.551793 2.950543 3.499135 4.016259 2.618590 12 H 2.908409 3.225573 3.766673 4.220508 2.879168 13 H 3.465695 3.964813 4.329110 5.032727 3.544795 14 C 1.463967 2.503898 2.134413 3.445370 3.022158 15 H 2.128966 3.321858 2.366881 4.162800 3.952840 16 H 2.039768 3.039652 2.521202 3.901340 3.558466 6 7 8 9 10 6 H 0.000000 7 H 1.771230 0.000000 8 C 2.220326 2.175997 0.000000 9 H 2.644257 2.358247 1.109259 0.000000 10 H 2.325775 2.998766 1.112518 1.820969 0.000000 11 C 3.603270 3.095968 1.582935 2.207263 2.229307 12 H 4.003727 2.983150 2.195036 2.492243 3.120554 13 H 4.399092 4.016133 2.214418 2.555257 2.583691 14 C 3.983198 3.699376 2.597166 3.548821 2.897425 15 H 5.000393 4.467574 3.539615 4.365026 3.942717 16 H 4.287580 4.411063 2.980536 3.979876 2.866748 11 12 13 14 15 11 C 0.000000 12 H 1.105492 0.000000 13 H 1.062922 1.732395 0.000000 14 C 1.581711 2.173807 2.226224 0.000000 15 H 2.209446 2.416152 2.625344 1.109656 0.000000 16 H 2.207293 3.068891 2.517007 1.085235 1.766748 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 -0.798580 -1.217778 0.019758 2 6 0 0.524845 -1.397289 -0.050274 3 1 0 -1.494078 -2.068249 -0.015927 4 1 0 0.905710 -2.395948 -0.057308 5 6 0 1.495776 -0.218755 -0.123057 6 1 0 2.424827 -0.381046 0.636622 7 1 0 1.990736 -0.144006 -1.064152 8 6 0 0.854062 1.144922 0.270613 9 1 0 1.480341 1.964029 -0.138402 10 1 0 0.864954 1.174400 1.382687 11 6 0 -0.624080 1.311414 -0.270737 12 1 0 -0.586745 1.325289 -1.375512 13 1 0 -1.055188 2.238405 0.020187 14 6 0 -1.502168 0.060653 0.137145 15 1 0 -2.432307 0.057194 -0.467972 16 1 0 -1.797370 0.130934 1.179091 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6037825 4.4258257 2.4591838 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.4461867270 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\YXZ_EXP_REACTANT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999497 -0.005137 -0.004424 0.030974 Ang= -3.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.857705352809E-02 A.U. after 13 cycles NFock= 12 Conv=0.21D-08 -V/T= 1.0004 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 -0.005877567 0.021783719 -0.008026838 2 6 -0.004579552 -0.027302022 -0.002894821 3 1 -0.004680129 0.001304409 0.001874978 4 1 -0.011211620 0.004192473 -0.003149591 5 6 -0.015378918 0.004925550 0.044341580 6 1 0.037600617 0.002296313 -0.020597378 7 1 -0.000875848 0.003638664 -0.017737051 8 6 0.017054450 0.012663345 -0.004549080 9 1 0.002897589 0.001750069 0.004849003 10 1 0.004239156 -0.005007963 -0.005465049 11 6 -0.024564905 0.039536054 0.002373673 12 1 -0.001454842 -0.000452019 -0.000844723 13 1 0.006054150 -0.011892279 0.009407448 14 6 -0.003530066 -0.036706714 -0.012596591 15 1 -0.001049170 -0.002249477 0.000060310 16 1 0.005356655 -0.008480121 0.012954129 ------------------------------------------------------------------- Cartesian Forces: Max 0.044341580 RMS 0.014959768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042593976 RMS 0.008592120 Search for a local minimum. Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 14 ITU= 0 1 1 -1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.95745. Iteration 1 RMS(Cart)= 0.06069461 RMS(Int)= 0.00296022 Iteration 2 RMS(Cart)= 0.00320494 RMS(Int)= 0.00003027 Iteration 3 RMS(Cart)= 0.00000826 RMS(Int)= 0.00002907 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002907 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52728 -0.00141 -0.00104 0.00000 -0.00103 2.52625 R2 2.07723 -0.00152 -0.02380 0.00000 -0.02380 2.05343 R3 2.76650 0.02448 0.06770 0.00000 0.06771 2.83421 R4 2.01982 0.00834 0.04084 0.00000 0.04084 2.06066 R5 2.88884 -0.02904 -0.04546 0.00000 -0.04546 2.84338 R6 2.28851 -0.04259 -0.19443 0.00000 -0.19443 2.09408 R7 2.01434 0.01675 0.08179 0.00000 0.08179 2.09613 R8 2.94360 -0.01207 -0.04563 0.00000 -0.04564 2.89796 R9 2.09620 -0.00500 -0.00290 0.00000 -0.00290 2.09329 R10 2.10235 -0.00538 -0.00975 0.00000 -0.00975 2.09260 R11 2.99131 -0.02879 -0.07978 0.00000 -0.07978 2.91153 R12 2.08908 0.00070 0.00118 0.00000 0.00118 2.09025 R13 2.00863 0.01531 0.08866 0.00000 0.08866 2.09729 R14 2.98900 -0.02591 -0.08694 0.00000 -0.08695 2.90205 R15 2.09695 -0.00116 0.00337 0.00000 0.00337 2.10031 R16 2.05080 0.01462 0.04202 0.00000 0.04202 2.09282 A1 2.11831 0.00007 0.00835 0.00000 0.00833 2.12664 A2 2.21056 -0.00901 -0.06107 0.00000 -0.06103 2.14952 A3 1.95429 0.00895 0.05269 0.00000 0.05267 2.00696 A4 2.06960 0.00875 0.05866 0.00000 0.05866 2.12826 A5 2.12647 0.00066 0.03608 0.00000 0.03611 2.16259 A6 2.08711 -0.00941 -0.09562 0.00000 -0.09562 1.99149 A7 1.93271 -0.00532 -0.03352 0.00000 -0.03354 1.89917 A8 1.97253 -0.00444 -0.07199 0.00000 -0.07192 1.90061 A9 1.98366 0.00479 -0.01041 0.00000 -0.01038 1.97328 A10 1.77931 0.00297 0.08517 0.00000 0.08523 1.86453 A11 1.84921 0.00204 0.05517 0.00000 0.05518 1.90438 A12 1.93160 -0.00001 -0.01309 0.00000 -0.01297 1.91864 A13 1.89724 -0.00053 0.01251 0.00000 0.01251 1.90975 A14 1.84605 0.00501 0.06233 0.00000 0.06230 1.90835 A15 1.97180 0.00128 -0.01974 0.00000 -0.01971 1.95209 A16 1.92142 -0.00121 -0.07295 0.00000 -0.07294 1.84848 A17 1.90017 -0.00094 0.01656 0.00000 0.01655 1.91671 A18 1.92646 -0.00352 -0.00091 0.00000 -0.00091 1.92555 A19 1.88762 -0.00170 0.02736 0.00000 0.02744 1.91506 A20 1.95720 -0.00285 -0.03284 0.00000 -0.03284 1.92436 A21 1.92521 0.00604 0.01621 0.00000 0.01629 1.94150 A22 1.85071 0.00234 0.00272 0.00000 0.00267 1.85339 A23 1.86124 0.00127 0.04517 0.00000 0.04519 1.90644 A24 1.97566 -0.00499 -0.05470 0.00000 -0.05468 1.92098 A25 1.98566 -0.00549 -0.02330 0.00000 -0.02329 1.96236 A26 1.93521 0.00196 -0.01116 0.00000 -0.01118 1.92403 A27 1.83824 0.00752 0.05620 0.00000 0.05621 1.89446 A28 1.90411 0.00056 0.01453 0.00000 0.01455 1.91866 A29 1.92558 -0.00326 -0.01235 0.00000 -0.01237 1.91321 A30 1.87105 -0.00097 -0.02364 0.00000 -0.02364 1.84740 D1 -0.09116 0.00118 0.10976 0.00000 0.10972 0.01855 D2 3.04793 0.00122 0.06535 0.00000 0.06539 3.11331 D3 3.05943 0.00041 0.11371 0.00000 0.11367 -3.11008 D4 -0.08467 0.00045 0.06929 0.00000 0.06934 -0.01532 D5 0.31812 -0.00018 -0.00501 0.00000 -0.00501 0.31311 D6 2.47204 -0.00202 -0.01137 0.00000 -0.01138 2.46066 D7 -1.79282 0.00196 -0.01364 0.00000 -0.01366 -1.80648 D8 -2.81519 -0.00087 -0.00116 0.00000 -0.00115 -2.81634 D9 -0.66127 -0.00270 -0.00752 0.00000 -0.00753 -0.66879 D10 1.35706 0.00128 -0.00979 0.00000 -0.00980 1.34725 D11 2.34859 0.00096 -0.02045 0.00000 -0.02042 2.32818 D12 -1.95083 -0.00137 0.02207 0.00000 0.02214 -1.92869 D13 0.26954 -0.00112 -0.06019 0.00000 -0.06019 0.20935 D14 -0.79552 0.00103 -0.06140 0.00000 -0.06143 -0.85695 D15 1.18824 -0.00131 -0.01888 0.00000 -0.01887 1.16937 D16 -2.87458 -0.00105 -0.10114 0.00000 -0.10120 -2.97578 D17 -2.79755 -0.00010 -0.02143 0.00000 -0.02144 -2.81899 D18 1.42278 -0.00110 0.02413 0.00000 0.02413 1.44691 D19 -0.68639 -0.00082 -0.00476 0.00000 -0.00476 -0.69116 D20 1.35950 0.00222 -0.01117 0.00000 -0.01119 1.34831 D21 -0.70335 0.00122 0.03440 0.00000 0.03438 -0.66897 D22 -2.81253 0.00150 0.00551 0.00000 0.00549 -2.80704 D23 -0.55605 -0.00223 -0.13499 0.00000 -0.13499 -0.69103 D24 -2.61890 -0.00323 -0.08943 0.00000 -0.08942 -2.70831 D25 1.55511 -0.00295 -0.11832 0.00000 -0.11831 1.43680 D26 -1.12514 0.00116 0.01059 0.00000 0.01058 -1.11456 D27 3.12351 0.00097 0.00971 0.00000 0.00969 3.13320 D28 0.90423 0.00502 0.09276 0.00000 0.09273 0.99696 D29 0.98435 0.00066 0.02491 0.00000 0.02492 1.00927 D30 -1.05018 0.00047 0.02403 0.00000 0.02403 -1.02615 D31 3.01373 0.00452 0.10708 0.00000 0.10707 3.12079 D32 3.09523 -0.00361 -0.05483 0.00000 -0.05483 3.04040 D33 1.06070 -0.00380 -0.05571 0.00000 -0.05572 1.00498 D34 -1.15858 0.00025 0.02734 0.00000 0.02732 -1.13126 D35 -0.70607 -0.00330 -0.08304 0.00000 -0.08306 -0.78914 D36 -2.87683 -0.00234 -0.06285 0.00000 -0.06286 -2.93969 D37 1.35526 0.00041 -0.03554 0.00000 -0.03555 1.31971 D38 1.33971 -0.00142 -0.01222 0.00000 -0.01226 1.32744 D39 -0.83105 -0.00045 0.00797 0.00000 0.00794 -0.82311 D40 -2.88214 0.00230 0.03528 0.00000 0.03525 -2.84689 D41 -2.91507 -0.00049 -0.01225 0.00000 -0.01226 -2.92733 D42 1.19735 0.00048 0.00794 0.00000 0.00795 1.20530 D43 -0.85374 0.00323 0.03524 0.00000 0.03526 -0.81848 Item Value Threshold Converged? Maximum Force 0.042594 0.000450 NO RMS Force 0.008592 0.000300 NO Maximum Displacement 0.229480 0.001800 NO RMS Displacement 0.061043 0.001200 NO Predicted change in Energy=-3.082850D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.726733 1.243632 0.222489 2 6 0 -0.587016 1.316441 -0.013908 3 1 0 1.336423 2.133897 0.350803 4 1 0 -1.104555 2.271846 -0.105823 5 6 0 -1.468110 0.116677 -0.233484 6 1 0 -2.383833 0.228625 0.380429 7 1 0 -1.792672 0.098588 -1.294006 8 6 0 -0.781458 -1.206667 0.125681 9 1 0 -1.323443 -2.045006 -0.354413 10 1 0 -0.862828 -1.377757 1.216712 11 6 0 0.696359 -1.222448 -0.309771 12 1 0 0.761529 -1.155340 -1.411922 13 1 0 1.169148 -2.186768 -0.029946 14 6 0 1.472920 -0.054080 0.314926 15 1 0 2.469329 0.040071 -0.168399 16 1 0 1.673770 -0.269618 1.382490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336832 0.000000 3 H 1.086627 2.121525 0.000000 4 H 2.125706 1.090456 2.487150 0.000000 5 C 2.509038 1.504651 3.503709 2.189343 0.000000 6 H 3.275791 2.137147 4.179863 2.459216 1.108138 7 H 3.155675 2.139024 4.079108 2.570668 1.109223 8 C 2.878885 2.534436 3.961751 3.501148 1.533535 9 H 3.918058 3.457976 5.003544 4.329540 2.169891 10 H 3.222866 2.974761 4.232992 3.889362 2.168587 11 C 2.523048 2.860165 3.480099 3.936366 2.546370 12 H 2.903029 3.143679 3.775816 4.115066 2.824542 13 H 3.468011 3.918781 4.340634 5.005469 3.507480 14 C 1.499799 2.495956 2.192524 3.497190 2.996593 15 H 2.153600 3.315755 2.436627 4.213950 3.938722 16 H 2.128945 3.094618 2.637246 4.048852 3.554153 6 7 8 9 10 6 H 0.000000 7 H 1.780481 0.000000 8 C 2.166233 2.177558 0.000000 9 H 2.614158 2.387050 1.107723 0.000000 10 H 2.365014 3.057436 1.107358 1.768000 0.000000 11 C 3.474129 2.984817 1.540717 2.181329 2.187541 12 H 3.875718 2.847839 2.178914 2.501387 3.098020 13 H 4.315809 3.948807 2.188534 2.517614 2.517455 14 C 3.867656 3.643633 2.538994 3.497349 2.832148 15 H 4.887734 4.408522 3.494059 4.332120 3.877117 16 H 4.209100 4.394932 2.913035 3.892573 2.773047 11 12 13 14 15 11 C 0.000000 12 H 1.106114 0.000000 13 H 1.109840 1.771963 0.000000 14 C 1.535701 2.168146 2.181645 0.000000 15 H 2.181138 2.427331 2.582335 1.111439 0.000000 16 H 2.174158 3.070085 2.434150 1.107470 1.770332 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 -0.727176 -1.280208 0.039180 2 6 0 0.605445 -1.334274 -0.052023 3 1 0 -1.338979 -2.178233 0.036387 4 1 0 1.139045 -2.280143 -0.150496 5 6 0 1.494249 -0.120716 -0.087801 6 1 0 2.336205 -0.273504 0.616284 7 1 0 1.935740 -0.028524 -1.101192 8 6 0 0.759105 1.173375 0.281821 9 1 0 1.343654 2.043906 -0.075290 10 1 0 0.715740 1.268454 1.384238 11 6 0 -0.660504 1.216916 -0.315360 12 1 0 -0.600776 1.226367 -1.419820 13 1 0 -1.170838 2.158709 -0.024965 14 6 0 -1.491261 0.006730 0.135935 15 1 0 -2.426113 -0.055282 -0.461980 16 1 0 -1.812829 0.147315 1.186326 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7075123 4.5189104 2.5306053 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.3002939825 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\YXZ_EXP_REACTANT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000227 -0.000201 0.001391 Ang= -0.16 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999541 0.004910 0.004222 -0.029584 Ang= 3.47 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.582989211287E-02 A.U. after 8 cycles NFock= 7 Conv=0.54D-08 -V/T= 0.9997 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 -0.001121803 -0.000568164 -0.002390671 2 6 -0.001296987 -0.000559559 -0.003107303 3 1 0.000097157 0.000802129 0.000947371 4 1 0.000855054 -0.000368912 0.001481437 5 6 0.002608809 0.003454892 0.002082031 6 1 -0.001478405 -0.000144966 -0.001035729 7 1 -0.000080984 0.000510369 0.000145563 8 6 0.002739539 -0.003274159 -0.001370750 9 1 0.000982098 0.000127298 0.000563487 10 1 0.001889265 0.000166833 -0.000440805 11 6 -0.002439181 -0.001450687 0.001279672 12 1 -0.000798822 -0.000146215 -0.000346742 13 1 -0.001567335 0.002196749 -0.000343471 14 6 0.000864335 -0.000316638 0.000390819 15 1 -0.001878795 -0.000166118 0.000452014 16 1 0.000626055 -0.000262851 0.001693077 ------------------------------------------------------------------- Cartesian Forces: Max 0.003454892 RMS 0.001453150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005105265 RMS 0.000897412 Search for a local minimum. Step number 16 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 15 14 16 ITU= 0 0 1 1 -1 1 1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00393 0.00631 0.01151 0.01357 0.02260 Eigenvalues --- 0.03124 0.03361 0.03830 0.04524 0.04790 Eigenvalues --- 0.05038 0.05621 0.06080 0.07530 0.08149 Eigenvalues --- 0.08714 0.09501 0.09752 0.10983 0.11154 Eigenvalues --- 0.12351 0.15749 0.16053 0.17963 0.19360 Eigenvalues --- 0.21620 0.26978 0.27729 0.29604 0.30271 Eigenvalues --- 0.32107 0.33863 0.34145 0.34260 0.34296 Eigenvalues --- 0.34719 0.35245 0.36224 0.38037 0.38161 Eigenvalues --- 0.49527 0.60251 RFO step: Lambda=-4.82240559D-04 EMin= 3.92889654D-03 Quartic linear search produced a step of -0.00040. Iteration 1 RMS(Cart)= 0.01661055 RMS(Int)= 0.00021295 Iteration 2 RMS(Cart)= 0.00021794 RMS(Int)= 0.00004865 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004865 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52625 -0.00118 0.00000 -0.00146 -0.00143 2.52482 R2 2.05343 0.00082 0.00000 0.00331 0.00331 2.05674 R3 2.83421 0.00037 0.00000 0.00199 0.00203 2.83624 R4 2.06066 -0.00085 0.00000 -0.00305 -0.00305 2.05761 R5 2.84338 -0.00210 0.00000 -0.00721 -0.00720 2.83617 R6 2.09408 0.00063 0.00000 0.00076 0.00076 2.09484 R7 2.09613 -0.00012 0.00000 -0.00171 -0.00171 2.09442 R8 2.89796 0.00263 0.00000 0.00846 0.00842 2.90638 R9 2.09329 -0.00082 0.00000 -0.00219 -0.00219 2.09110 R10 2.09260 -0.00060 0.00000 -0.00151 -0.00151 2.09109 R11 2.91153 -0.00511 0.00000 -0.01387 -0.01389 2.89764 R12 2.09025 0.00029 0.00000 0.00021 0.00021 2.09046 R13 2.09729 -0.00266 0.00000 -0.00783 -0.00783 2.08946 R14 2.90205 -0.00001 0.00000 0.00105 0.00104 2.90310 R15 2.10031 -0.00189 0.00000 -0.00367 -0.00367 2.09664 R16 2.09282 0.00180 0.00000 0.00405 0.00405 2.09687 A1 2.12664 -0.00039 0.00000 -0.00150 -0.00173 2.12491 A2 2.14952 0.00025 0.00000 0.00139 0.00125 2.15077 A3 2.00696 0.00015 0.00000 0.00051 0.00027 2.00723 A4 2.12826 -0.00055 0.00000 -0.00158 -0.00167 2.12660 A5 2.16259 -0.00055 0.00000 -0.00539 -0.00543 2.15715 A6 1.99149 0.00112 0.00000 0.00783 0.00774 1.99924 A7 1.89917 0.00017 0.00000 0.00751 0.00749 1.90665 A8 1.90061 -0.00034 0.00000 -0.00315 -0.00310 1.89751 A9 1.97328 0.00029 0.00000 0.00068 0.00058 1.97386 A10 1.86453 -0.00056 0.00000 -0.00948 -0.00947 1.85506 A11 1.90438 0.00034 0.00000 0.00442 0.00442 1.90881 A12 1.91864 0.00005 0.00000 -0.00052 -0.00050 1.91813 A13 1.90975 0.00064 0.00000 0.00628 0.00631 1.91606 A14 1.90835 0.00061 0.00000 0.00422 0.00414 1.91249 A15 1.95209 0.00002 0.00000 -0.00393 -0.00399 1.94810 A16 1.84848 0.00023 0.00000 0.00752 0.00747 1.85595 A17 1.91671 -0.00050 0.00000 -0.00144 -0.00143 1.91528 A18 1.92555 -0.00098 0.00000 -0.01189 -0.01185 1.91370 A19 1.91506 -0.00026 0.00000 -0.00483 -0.00481 1.91025 A20 1.92436 -0.00060 0.00000 -0.00177 -0.00179 1.92257 A21 1.94150 0.00011 0.00000 -0.00243 -0.00242 1.93908 A22 1.85339 0.00018 0.00000 0.00243 0.00241 1.85580 A23 1.90644 0.00043 0.00000 0.00578 0.00573 1.91217 A24 1.92098 0.00015 0.00000 0.00110 0.00112 1.92210 A25 1.96236 -0.00030 0.00000 0.00058 0.00057 1.96294 A26 1.92403 -0.00030 0.00000 -0.00207 -0.00209 1.92194 A27 1.89446 0.00048 0.00000 0.00056 0.00056 1.89502 A28 1.91866 0.00000 0.00000 -0.00460 -0.00461 1.91405 A29 1.91321 0.00015 0.00000 0.00371 0.00372 1.91693 A30 1.84740 -0.00001 0.00000 0.00203 0.00204 1.84944 D1 0.01855 -0.00038 0.00000 -0.00740 -0.00738 0.01117 D2 3.11331 0.00045 0.00000 0.01680 0.01678 3.13009 D3 -3.11008 -0.00103 0.00000 -0.04674 -0.04669 3.12641 D4 -0.01532 -0.00019 0.00000 -0.02254 -0.02253 -0.03785 D5 0.31311 0.00032 0.00000 0.00682 0.00685 0.31996 D6 2.46066 -0.00011 0.00000 -0.00023 -0.00022 2.46043 D7 -1.80648 -0.00001 0.00000 0.00139 0.00139 -1.80509 D8 -2.81634 -0.00028 0.00000 -0.03003 -0.03002 -2.84636 D9 -0.66879 -0.00071 0.00000 -0.03708 -0.03709 -0.70588 D10 1.34725 -0.00061 0.00000 -0.03546 -0.03547 1.31178 D11 2.32818 0.00006 0.00000 0.03936 0.03933 2.36750 D12 -1.92869 -0.00070 0.00000 0.03048 0.03044 -1.89825 D13 0.20935 -0.00068 0.00000 0.02799 0.02795 0.23730 D14 -0.85695 0.00080 0.00000 0.06166 0.06169 -0.79526 D15 1.16937 0.00004 0.00000 0.05278 0.05280 1.22217 D16 -2.97578 0.00006 0.00000 0.05029 0.05031 -2.92546 D17 -2.81899 0.00035 0.00000 -0.02173 -0.02174 -2.84073 D18 1.44691 -0.00063 0.00000 -0.03661 -0.03666 1.41025 D19 -0.69116 0.00017 0.00000 -0.02183 -0.02185 -0.71301 D20 1.34831 -0.00030 0.00000 -0.03487 -0.03486 1.31346 D21 -0.66897 -0.00128 0.00000 -0.04975 -0.04978 -0.71874 D22 -2.80704 -0.00048 0.00000 -0.03497 -0.03497 -2.84201 D23 -0.69103 0.00014 0.00000 -0.02570 -0.02570 -0.71673 D24 -2.70831 -0.00084 0.00000 -0.04058 -0.04062 -2.74893 D25 1.43680 -0.00003 0.00000 -0.02580 -0.02581 1.41099 D26 -1.11456 -0.00041 0.00000 0.00461 0.00459 -1.10997 D27 3.13320 -0.00013 0.00000 0.00556 0.00554 3.13875 D28 0.99696 0.00002 0.00000 0.00704 0.00700 1.00397 D29 1.00927 0.00007 0.00000 0.00894 0.00893 1.01820 D30 -1.02615 0.00035 0.00000 0.00989 0.00988 -1.01627 D31 3.12079 0.00050 0.00000 0.01138 0.01134 3.13213 D32 3.04040 -0.00051 0.00000 0.01028 0.01025 3.05065 D33 1.00498 -0.00023 0.00000 0.01123 0.01121 1.01618 D34 -1.13126 -0.00008 0.00000 0.01271 0.01266 -1.11860 D35 -0.78914 -0.00082 0.00000 -0.00139 -0.00142 -0.79055 D36 -2.93969 -0.00022 0.00000 0.00423 0.00423 -2.93547 D37 1.31971 -0.00030 0.00000 0.00227 0.00227 1.32199 D38 1.32744 -0.00079 0.00000 -0.00515 -0.00519 1.32225 D39 -0.82311 -0.00019 0.00000 0.00047 0.00046 -0.82266 D40 -2.84689 -0.00027 0.00000 -0.00149 -0.00150 -2.84839 D41 -2.92733 -0.00024 0.00000 0.00175 0.00172 -2.92561 D42 1.20530 0.00036 0.00000 0.00737 0.00737 1.21267 D43 -0.81848 0.00029 0.00000 0.00541 0.00541 -0.81307 Item Value Threshold Converged? Maximum Force 0.005105 0.000450 NO RMS Force 0.000897 0.000300 NO Maximum Displacement 0.078303 0.001800 NO RMS Displacement 0.016609 0.001200 NO Predicted change in Energy=-2.493232D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724858 1.243407 0.213421 2 6 0 -0.589788 1.318309 -0.012843 3 1 0 1.331312 2.134135 0.366355 4 1 0 -1.110371 2.273249 -0.064387 5 6 0 -1.462459 0.119184 -0.243191 6 1 0 -2.396280 0.228695 0.344044 7 1 0 -1.765977 0.099606 -1.308960 8 6 0 -0.777453 -1.206161 0.130498 9 1 0 -1.318662 -2.051712 -0.334926 10 1 0 -0.840483 -1.360578 1.224416 11 6 0 0.691359 -1.226555 -0.309263 12 1 0 0.746430 -1.166208 -1.412468 13 1 0 1.160360 -2.187149 -0.026671 14 6 0 1.470214 -0.055769 0.309380 15 1 0 2.460590 0.035214 -0.182407 16 1 0 1.678646 -0.265574 1.378859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336076 0.000000 3 H 1.088380 2.121318 0.000000 4 H 2.122690 1.088841 2.483285 0.000000 5 C 2.501345 1.500838 3.498104 2.189962 0.000000 6 H 3.284540 2.139636 4.186424 2.449608 1.108539 7 H 3.135313 2.132739 4.066840 2.589112 1.108319 8 C 2.874752 2.535490 3.957284 3.500729 1.537990 9 H 3.915925 3.462952 5.003546 4.338417 2.177586 10 H 3.202053 2.961434 4.203092 3.865041 2.174952 11 C 2.524883 2.864530 3.487153 3.943960 2.540533 12 H 2.906927 3.149166 3.794543 4.134597 2.810450 13 H 3.466414 3.918092 4.342487 5.005276 3.499318 14 C 1.500874 2.497104 2.195045 3.496204 2.989400 15 H 2.151552 3.313592 2.445788 4.215980 3.924418 16 H 2.131896 3.096984 2.627624 4.038217 3.556069 6 7 8 9 10 6 H 0.000000 7 H 1.773800 0.000000 8 C 2.173710 2.180424 0.000000 9 H 2.611995 2.403540 1.106564 0.000000 10 H 2.391934 3.067029 1.106559 1.771403 0.000000 11 C 3.475353 2.965906 1.533368 2.172954 2.171791 12 H 3.861051 2.815171 2.169000 2.491951 3.083704 13 H 4.315486 3.928990 2.177650 2.501783 2.500363 14 C 3.877099 3.621616 2.531286 3.489520 2.806980 15 H 4.889149 4.374601 3.481931 4.319869 3.850256 16 H 4.233222 4.384422 2.911277 3.887314 2.751163 11 12 13 14 15 11 C 0.000000 12 H 1.106225 0.000000 13 H 1.105695 1.770337 0.000000 14 C 1.536253 2.172947 2.179844 0.000000 15 H 2.176770 2.427923 2.579486 1.109494 0.000000 16 H 2.178985 3.077609 2.436511 1.109616 1.771853 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 -0.673176 -1.307534 0.031291 2 6 0 0.660508 -1.311132 -0.048536 3 1 0 -1.248122 -2.231418 0.052413 4 1 0 1.230081 -2.237323 -0.106258 5 6 0 1.493053 -0.063237 -0.094817 6 1 0 2.360504 -0.177313 0.585899 7 1 0 1.911175 0.047761 -1.115221 8 6 0 0.706382 1.201368 0.289026 9 1 0 1.253333 2.100697 -0.052348 10 1 0 0.640417 1.276783 1.391040 11 6 0 -0.704029 1.193636 -0.312552 12 1 0 -0.633778 1.212969 -1.416376 13 1 0 -1.248216 2.110472 -0.019577 14 6 0 -1.487765 -0.050917 0.131202 15 1 0 -2.412011 -0.146020 -0.475182 16 1 0 -1.823228 0.070290 1.181926 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6999200 4.5427015 2.5360958 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.3857070086 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\YXZ_EXP_REACTANT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999802 -0.000790 0.000626 -0.019865 Ang= -2.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.608839415236E-02 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 0.9997 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 0.000591054 -0.000300388 0.000911180 2 6 -0.000539220 -0.000105588 -0.001099839 3 1 0.000012896 0.000006843 -0.000077696 4 1 0.000373037 0.000182034 0.000099335 5 6 0.000658695 -0.000121663 0.001762880 6 1 -0.000650302 -0.000431731 -0.000535170 7 1 -0.000129044 -0.000011140 -0.000679415 8 6 -0.000971483 -0.000599925 -0.000326704 9 1 -0.000134023 0.000310703 0.000605609 10 1 0.000109265 0.000229061 0.000135326 11 6 0.000156907 0.000118055 -0.000186495 12 1 0.000237598 0.000150708 -0.000536436 13 1 -0.000047144 0.000358033 -0.000071486 14 6 0.000901687 0.000295758 -0.000781814 15 1 -0.000712644 -0.000027862 0.000362601 16 1 0.000142722 -0.000052897 0.000418123 ------------------------------------------------------------------- Cartesian Forces: Max 0.001762880 RMS 0.000516405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000908619 RMS 0.000258966 Search for a local minimum. Step number 17 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 15 14 16 17 DE= -2.59D-04 DEPred=-2.49D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.77D-01 DXNew= 3.3941D+00 5.3005D-01 Trust test= 1.04D+00 RLast= 1.77D-01 DXMaxT set to 2.02D+00 ITU= 1 0 0 1 1 -1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00364 0.00600 0.01136 0.01457 0.02261 Eigenvalues --- 0.03205 0.03287 0.03826 0.04420 0.04791 Eigenvalues --- 0.05060 0.05577 0.05823 0.07518 0.08106 Eigenvalues --- 0.08886 0.09495 0.09735 0.11001 0.11180 Eigenvalues --- 0.12326 0.15451 0.16002 0.17921 0.19234 Eigenvalues --- 0.21525 0.27122 0.27960 0.28489 0.30738 Eigenvalues --- 0.33226 0.33869 0.34149 0.34218 0.34542 Eigenvalues --- 0.34843 0.35343 0.35547 0.37426 0.39644 Eigenvalues --- 0.49053 0.60706 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 RFO step: Lambda=-1.63049805D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.07681 -0.07681 Iteration 1 RMS(Cart)= 0.00916273 RMS(Int)= 0.00005540 Iteration 2 RMS(Cart)= 0.00006150 RMS(Int)= 0.00001207 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52482 0.00057 -0.00011 0.00127 0.00117 2.52599 R2 2.05674 0.00000 0.00025 0.00040 0.00065 2.05739 R3 2.83624 -0.00048 0.00016 -0.00126 -0.00110 2.83514 R4 2.05761 -0.00002 -0.00023 -0.00065 -0.00089 2.05672 R5 2.83617 0.00033 -0.00055 -0.00037 -0.00092 2.83525 R6 2.09484 0.00022 0.00006 -0.00067 -0.00061 2.09423 R7 2.09442 0.00069 -0.00013 0.00185 0.00172 2.09614 R8 2.90638 -0.00039 0.00065 -0.00084 -0.00020 2.90618 R9 2.09110 -0.00043 -0.00017 -0.00189 -0.00206 2.08904 R10 2.09109 0.00010 -0.00012 -0.00004 -0.00015 2.09094 R11 2.89764 0.00091 -0.00107 0.00183 0.00075 2.89839 R12 2.09046 0.00056 0.00002 0.00164 0.00165 2.09212 R13 2.08946 -0.00035 -0.00060 -0.00187 -0.00247 2.08699 R14 2.90310 0.00013 0.00008 0.00040 0.00048 2.90358 R15 2.09664 -0.00080 -0.00028 -0.00276 -0.00304 2.09360 R16 2.09687 0.00044 0.00031 0.00212 0.00243 2.09930 A1 2.12491 -0.00002 -0.00013 -0.00065 -0.00081 2.12410 A2 2.15077 0.00004 0.00010 0.00099 0.00106 2.15183 A3 2.00723 -0.00001 0.00002 -0.00012 -0.00012 2.00712 A4 2.12660 -0.00051 -0.00013 -0.00297 -0.00310 2.12349 A5 2.15715 0.00014 -0.00042 -0.00057 -0.00102 2.15614 A6 1.99924 0.00037 0.00059 0.00365 0.00424 2.00347 A7 1.90665 0.00043 0.00057 0.00710 0.00769 1.91434 A8 1.89751 -0.00004 -0.00024 0.00003 -0.00020 1.89731 A9 1.97386 -0.00005 0.00004 -0.00163 -0.00163 1.97223 A10 1.85506 -0.00021 -0.00073 -0.00556 -0.00630 1.84877 A11 1.90881 -0.00007 0.00034 0.00087 0.00120 1.91001 A12 1.91813 -0.00007 -0.00004 -0.00103 -0.00105 1.91708 A13 1.91606 -0.00009 0.00048 0.00071 0.00121 1.91727 A14 1.91249 0.00010 0.00032 -0.00031 -0.00001 1.91247 A15 1.94810 -0.00029 -0.00031 -0.00541 -0.00575 1.94235 A16 1.85595 -0.00010 0.00057 0.00203 0.00259 1.85855 A17 1.91528 0.00032 -0.00011 0.00382 0.00373 1.91901 A18 1.91370 0.00007 -0.00091 -0.00047 -0.00138 1.91232 A19 1.91025 0.00011 -0.00037 0.00143 0.00107 1.91132 A20 1.92257 -0.00006 -0.00014 0.00069 0.00056 1.92314 A21 1.93908 0.00027 -0.00019 -0.00029 -0.00050 1.93858 A22 1.85580 0.00005 0.00019 0.00036 0.00054 1.85633 A23 1.91217 -0.00009 0.00044 -0.00023 0.00021 1.91238 A24 1.92210 -0.00028 0.00009 -0.00192 -0.00182 1.92029 A25 1.96294 -0.00025 0.00004 -0.00145 -0.00143 1.96151 A26 1.92194 0.00001 -0.00016 0.00030 0.00015 1.92209 A27 1.89502 0.00011 0.00004 0.00020 0.00025 1.89528 A28 1.91405 0.00013 -0.00035 0.00029 -0.00006 1.91399 A29 1.91693 0.00007 0.00029 0.00036 0.00065 1.91759 A30 1.84944 -0.00006 0.00016 0.00041 0.00056 1.85000 D1 0.01117 -0.00004 -0.00057 -0.00836 -0.00891 0.00226 D2 3.13009 0.00009 0.00129 -0.00213 -0.00084 3.12925 D3 3.12641 0.00020 -0.00359 0.00244 -0.00112 3.12529 D4 -0.03785 0.00033 -0.00173 0.00867 0.00695 -0.03090 D5 0.31996 -0.00016 0.00053 -0.01172 -0.01119 0.30877 D6 2.46043 -0.00016 -0.00002 -0.01214 -0.01216 2.44827 D7 -1.80509 -0.00016 0.00011 -0.01137 -0.01127 -1.81635 D8 -2.84636 0.00007 -0.00231 -0.00160 -0.00389 -2.85025 D9 -0.70588 0.00007 -0.00285 -0.00202 -0.00486 -0.71075 D10 1.31178 0.00007 -0.00272 -0.00125 -0.00397 1.30782 D11 2.36750 0.00004 0.00302 0.01015 0.01317 2.38068 D12 -1.89825 0.00000 0.00234 0.00740 0.00974 -1.88852 D13 0.23730 -0.00016 0.00215 0.00501 0.00716 0.24446 D14 -0.79526 0.00015 0.00474 0.01590 0.02065 -0.77461 D15 1.22217 0.00011 0.00406 0.01314 0.01721 1.23938 D16 -2.92546 -0.00005 0.00386 0.01076 0.01464 -2.91082 D17 -2.84073 -0.00001 -0.00167 -0.01473 -0.01640 -2.85713 D18 1.41025 0.00010 -0.00282 -0.01741 -0.02023 1.39003 D19 -0.71301 0.00013 -0.00168 -0.01302 -0.01469 -0.72771 D20 1.31346 -0.00049 -0.00268 -0.02336 -0.02603 1.28743 D21 -0.71874 -0.00037 -0.00382 -0.02603 -0.02986 -0.74860 D22 -2.84201 -0.00034 -0.00269 -0.02165 -0.02432 -2.86634 D23 -0.71673 -0.00015 -0.00197 -0.01656 -0.01853 -0.73526 D24 -2.74893 -0.00004 -0.00312 -0.01923 -0.02236 -2.77129 D25 1.41099 0.00000 -0.00198 -0.01485 -0.01683 1.39416 D26 -1.10997 0.00013 0.00035 0.01049 0.01084 -1.09913 D27 3.13875 0.00004 0.00043 0.00881 0.00923 -3.13521 D28 1.00397 0.00026 0.00054 0.01096 0.01149 1.01546 D29 1.01820 0.00004 0.00069 0.01040 0.01108 1.02928 D30 -1.01627 -0.00005 0.00076 0.00872 0.00948 -1.00679 D31 3.13213 0.00017 0.00087 0.01087 0.01174 -3.13932 D32 3.05065 0.00015 0.00079 0.01479 0.01558 3.06623 D33 1.01618 0.00006 0.00086 0.01311 0.01397 1.03015 D34 -1.11860 0.00028 0.00097 0.01526 0.01623 -1.10237 D35 -0.79055 -0.00016 -0.00011 0.00105 0.00094 -0.78962 D36 -2.93547 -0.00010 0.00032 0.00145 0.00178 -2.93368 D37 1.32199 -0.00014 0.00017 0.00059 0.00076 1.32275 D38 1.32225 0.00008 -0.00040 0.00250 0.00210 1.32435 D39 -0.82266 0.00015 0.00004 0.00291 0.00294 -0.81972 D40 -2.84839 0.00010 -0.00011 0.00204 0.00192 -2.84647 D41 -2.92561 -0.00008 0.00013 0.00168 0.00181 -2.92379 D42 1.21267 -0.00001 0.00057 0.00209 0.00266 1.21532 D43 -0.81307 -0.00006 0.00042 0.00122 0.00164 -0.81143 Item Value Threshold Converged? Maximum Force 0.000909 0.000450 NO RMS Force 0.000259 0.000300 YES Maximum Displacement 0.041109 0.001800 NO RMS Displacement 0.009170 0.001200 NO Predicted change in Energy=-3.849845D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723850 1.241256 0.219625 2 6 0 -0.590506 1.316984 -0.011654 3 1 0 1.329539 2.132342 0.375925 4 1 0 -1.108838 2.273008 -0.055262 5 6 0 -1.461072 0.118033 -0.247617 6 1 0 -2.405534 0.224540 0.322290 7 1 0 -1.752242 0.094838 -1.317695 8 6 0 -0.778184 -1.205350 0.136320 9 1 0 -1.322548 -2.054014 -0.317008 10 1 0 -0.833123 -1.346553 1.232376 11 6 0 0.688667 -1.225413 -0.311317 12 1 0 0.739200 -1.162270 -1.415458 13 1 0 1.159054 -2.185004 -0.032757 14 6 0 1.471110 -0.056734 0.307410 15 1 0 2.456878 0.036514 -0.189552 16 1 0 1.686045 -0.270085 1.376235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336695 0.000000 3 H 1.088726 2.121697 0.000000 4 H 2.121042 1.088371 2.480200 0.000000 5 C 2.500765 1.500349 3.497679 2.192027 0.000000 6 H 3.292004 2.144593 4.194443 2.453606 1.108218 7 H 3.131877 2.132842 4.064129 2.598486 1.109228 8 C 2.872094 2.533631 3.954756 3.499287 1.537883 9 H 3.915932 3.463055 5.003928 4.340195 2.177565 10 H 3.185370 2.949729 4.184893 3.851655 2.174790 11 C 2.523409 2.861794 3.486767 3.941515 2.535800 12 H 2.907004 3.144119 3.796317 4.131163 2.800754 13 H 3.462998 3.914757 4.339996 5.001770 3.495025 14 C 1.500294 2.497831 2.194719 3.495047 2.989362 15 H 2.149934 3.310257 2.446049 4.211208 3.919228 16 H 2.132539 3.102855 2.626667 4.040777 3.562565 6 7 8 9 10 6 H 0.000000 7 H 1.770074 0.000000 8 C 2.174267 2.180238 0.000000 9 H 2.602569 2.409061 1.105472 0.000000 10 H 2.401887 3.070057 1.106479 1.772182 0.000000 11 C 3.475327 2.951931 1.533764 2.175224 2.171061 12 H 3.851280 2.792340 2.170789 2.500521 3.084994 13 H 4.317203 3.914638 2.177429 2.501261 2.504462 14 C 3.886863 3.613024 2.531386 3.490494 2.797979 15 H 4.892891 4.358073 3.480524 4.320951 3.841727 16 H 4.253994 4.383178 2.912822 3.886014 2.743298 11 12 13 14 15 11 C 0.000000 12 H 1.107100 0.000000 13 H 1.104388 1.770346 0.000000 14 C 1.536506 2.173978 2.177757 0.000000 15 H 2.175743 2.427004 2.577610 1.107883 0.000000 16 H 2.180652 3.079945 2.435137 1.110902 1.771970 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 -0.686403 -1.299336 0.035402 2 6 0 0.647537 -1.316810 -0.048587 3 1 0 -1.270283 -2.217959 0.058636 4 1 0 1.204671 -2.250396 -0.099294 5 6 0 1.491239 -0.077181 -0.098911 6 1 0 2.369412 -0.196076 0.566538 7 1 0 1.899241 0.034107 -1.124355 8 6 0 0.718170 1.192300 0.295891 9 1 0 1.276079 2.088685 -0.031674 10 1 0 0.644462 1.253734 1.398201 11 6 0 -0.688992 1.199730 -0.314251 12 1 0 -0.613072 1.216840 -1.418611 13 1 0 -1.224964 2.120995 -0.024977 14 6 0 -1.489236 -0.035278 0.127583 15 1 0 -2.408738 -0.122172 -0.484276 16 1 0 -1.830699 0.091685 1.177053 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7054622 4.5421424 2.5396292 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4131602162 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\YXZ_EXP_REACTANT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.000305 0.000310 0.005116 Ang= -0.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.614296273039E-02 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 0.9997 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 0.000140634 0.000249514 0.000242713 2 6 0.000103227 -0.000125936 0.000016287 3 1 -0.000113038 -0.000112626 0.000071765 4 1 0.000014210 0.000197967 -0.000176609 5 6 -0.000078490 -0.000359306 0.000771455 6 1 -0.000328522 -0.000065186 -0.000102110 7 1 0.000108508 0.000036884 -0.000528099 8 6 -0.000313317 0.000211653 -0.000283456 9 1 -0.000146635 0.000000446 0.000441626 10 1 -0.000082416 0.000054625 0.000172090 11 6 0.000155427 0.000051877 -0.000392257 12 1 0.000143920 0.000120585 -0.000059840 13 1 0.000136139 -0.000295173 -0.000022515 14 6 0.000239640 0.000002172 -0.000048501 15 1 0.000015659 0.000021355 0.000091725 16 1 0.000005055 0.000011149 -0.000194274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000771455 RMS 0.000220118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000695627 RMS 0.000135356 Search for a local minimum. Step number 18 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 15 14 16 17 18 DE= -5.46D-05 DEPred=-3.85D-05 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 8.76D-02 DXNew= 3.3941D+00 2.6290D-01 Trust test= 1.42D+00 RLast= 8.76D-02 DXMaxT set to 2.02D+00 ITU= 1 1 0 0 1 1 -1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00244 0.00555 0.01022 0.01447 0.02244 Eigenvalues --- 0.02991 0.03319 0.03869 0.04448 0.04903 Eigenvalues --- 0.05168 0.05635 0.05979 0.07532 0.08096 Eigenvalues --- 0.08893 0.09474 0.09718 0.11026 0.11161 Eigenvalues --- 0.12305 0.15532 0.16012 0.18089 0.19255 Eigenvalues --- 0.21577 0.27146 0.27863 0.28413 0.31554 Eigenvalues --- 0.33339 0.33928 0.34038 0.34181 0.34577 Eigenvalues --- 0.34706 0.35260 0.36104 0.38863 0.39846 Eigenvalues --- 0.49104 0.60600 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 RFO step: Lambda=-5.38566910D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.71191 -0.71901 0.00710 Iteration 1 RMS(Cart)= 0.01241090 RMS(Int)= 0.00009235 Iteration 2 RMS(Cart)= 0.00010626 RMS(Int)= 0.00002259 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52599 0.00012 0.00084 -0.00025 0.00061 2.52660 R2 2.05739 -0.00014 0.00044 -0.00062 -0.00018 2.05721 R3 2.83514 0.00007 -0.00080 0.00157 0.00079 2.83594 R4 2.05672 0.00017 -0.00061 0.00083 0.00022 2.05694 R5 2.83525 0.00025 -0.00061 -0.00016 -0.00077 2.83447 R6 2.09423 0.00022 -0.00044 -0.00055 -0.00099 2.09324 R7 2.09614 0.00048 0.00123 0.00180 0.00303 2.09917 R8 2.90618 -0.00018 -0.00020 -0.00025 -0.00047 2.90571 R9 2.08904 -0.00011 -0.00145 -0.00031 -0.00177 2.08727 R10 2.09094 0.00017 -0.00010 0.00039 0.00030 2.09124 R11 2.89839 0.00070 0.00063 0.00058 0.00119 2.89959 R12 2.09212 0.00007 0.00117 -0.00037 0.00080 2.09292 R13 2.08699 0.00031 -0.00170 0.00166 -0.00005 2.08695 R14 2.90358 0.00018 0.00033 0.00011 0.00045 2.90402 R15 2.09360 -0.00003 -0.00214 0.00041 -0.00173 2.09187 R16 2.09930 -0.00019 0.00170 -0.00084 0.00086 2.10016 A1 2.12410 -0.00001 -0.00056 -0.00028 -0.00083 2.12327 A2 2.15183 -0.00001 0.00075 0.00002 0.00073 2.15256 A3 2.00712 0.00003 -0.00009 0.00019 0.00011 2.00723 A4 2.12349 -0.00014 -0.00220 0.00025 -0.00192 2.12157 A5 2.15614 0.00012 -0.00068 -0.00017 -0.00092 2.15521 A6 2.00347 0.00002 0.00296 -0.00009 0.00289 2.00636 A7 1.91434 0.00009 0.00542 0.00101 0.00647 1.92081 A8 1.89731 -0.00004 -0.00012 -0.00097 -0.00107 1.89624 A9 1.97223 -0.00006 -0.00116 -0.00236 -0.00362 1.96861 A10 1.84877 -0.00001 -0.00441 0.00007 -0.00435 1.84442 A11 1.91001 0.00006 0.00083 0.00211 0.00295 1.91296 A12 1.91708 -0.00004 -0.00074 0.00027 -0.00045 1.91664 A13 1.91727 -0.00005 0.00082 0.00136 0.00223 1.91949 A14 1.91247 -0.00002 -0.00004 -0.00038 -0.00042 1.91206 A15 1.94235 -0.00004 -0.00406 -0.00122 -0.00537 1.93698 A16 1.85855 -0.00012 0.00179 -0.00177 0.00001 1.85855 A17 1.91901 0.00011 0.00267 0.00142 0.00412 1.92313 A18 1.91232 0.00011 -0.00090 0.00056 -0.00034 1.91198 A19 1.91132 0.00010 0.00080 0.00009 0.00090 1.91222 A20 1.92314 0.00004 0.00041 0.00111 0.00154 1.92468 A21 1.93858 -0.00005 -0.00034 -0.00166 -0.00207 1.93651 A22 1.85633 -0.00003 0.00036 -0.00018 0.00017 1.85650 A23 1.91238 -0.00004 0.00011 -0.00106 -0.00094 1.91144 A24 1.92029 -0.00002 -0.00130 0.00176 0.00049 1.92077 A25 1.96151 -0.00003 -0.00102 0.00066 -0.00040 1.96110 A26 1.92209 0.00001 0.00012 0.00007 0.00020 1.92229 A27 1.89528 0.00001 0.00018 -0.00028 -0.00009 1.89519 A28 1.91399 0.00008 -0.00001 0.00129 0.00129 1.91528 A29 1.91759 -0.00003 0.00044 -0.00118 -0.00072 1.91686 A30 1.85000 -0.00004 0.00039 -0.00067 -0.00029 1.84971 D1 0.00226 0.00013 -0.00629 0.00484 -0.00143 0.00083 D2 3.12925 0.00011 -0.00072 0.00373 0.00301 3.13226 D3 3.12529 0.00020 -0.00047 0.00003 -0.00042 3.12487 D4 -0.03090 0.00017 0.00510 -0.00108 0.00402 -0.02688 D5 0.30877 -0.00008 -0.00802 -0.00520 -0.01322 0.29555 D6 2.44827 0.00000 -0.00866 -0.00303 -0.01169 2.43658 D7 -1.81635 -0.00003 -0.00803 -0.00395 -0.01198 -1.82833 D8 -2.85025 -0.00002 -0.00256 -0.00972 -0.01228 -2.86252 D9 -0.71075 0.00007 -0.00320 -0.00755 -0.01075 -0.72150 D10 1.30782 0.00003 -0.00257 -0.00847 -0.01104 1.29678 D11 2.38068 0.00005 0.00910 0.01136 0.02045 2.40113 D12 -1.88852 0.00007 0.00671 0.01146 0.01818 -1.87033 D13 0.24446 -0.00005 0.00490 0.00954 0.01444 0.25891 D14 -0.77461 0.00003 0.01426 0.01033 0.02460 -0.75001 D15 1.23938 0.00004 0.01188 0.01043 0.02233 1.26171 D16 -2.91082 -0.00007 0.01007 0.00851 0.01859 -2.89224 D17 -2.85713 -0.00011 -0.01152 -0.01342 -0.02493 -2.88206 D18 1.39003 0.00007 -0.01414 -0.01185 -0.02598 1.36404 D19 -0.72771 -0.00003 -0.01031 -0.01150 -0.02179 -0.74950 D20 1.28743 -0.00022 -0.01828 -0.01463 -0.03290 1.25453 D21 -0.74860 -0.00004 -0.02090 -0.01306 -0.03396 -0.78256 D22 -2.86634 -0.00014 -0.01707 -0.01271 -0.02976 -2.89610 D23 -0.73526 -0.00022 -0.01301 -0.01608 -0.02909 -0.76435 D24 -2.77129 -0.00004 -0.01563 -0.01451 -0.03015 -2.80144 D25 1.39416 -0.00014 -0.01180 -0.01417 -0.02596 1.36820 D26 -1.09913 0.00012 0.00768 0.00777 0.01545 -1.08368 D27 -3.13521 0.00007 0.00653 0.00729 0.01381 -3.12139 D28 1.01546 0.00011 0.00813 0.00542 0.01354 1.02899 D29 1.02928 0.00011 0.00783 0.00965 0.01748 1.04676 D30 -1.00679 0.00006 0.00668 0.00917 0.01584 -0.99095 D31 -3.13932 0.00010 0.00827 0.00731 0.01556 -3.12375 D32 3.06623 0.00009 0.01102 0.00866 0.01969 3.08592 D33 1.03015 0.00004 0.00987 0.00819 0.01805 1.04821 D34 -1.10237 0.00008 0.01146 0.00632 0.01778 -1.08459 D35 -0.78962 0.00001 0.00068 0.00332 0.00400 -0.78561 D36 -2.93368 -0.00003 0.00124 0.00184 0.00309 -2.93059 D37 1.32275 -0.00001 0.00053 0.00258 0.00311 1.32586 D38 1.32435 0.00008 0.00153 0.00164 0.00317 1.32752 D39 -0.81972 0.00003 0.00209 0.00017 0.00226 -0.81746 D40 -2.84647 0.00006 0.00138 0.00091 0.00228 -2.84419 D41 -2.92379 0.00002 0.00128 0.00182 0.00311 -2.92068 D42 1.21532 -0.00003 0.00184 0.00035 0.00220 1.21752 D43 -0.81143 0.00000 0.00113 0.00109 0.00222 -0.80921 Item Value Threshold Converged? Maximum Force 0.000696 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.053068 0.001800 NO RMS Displacement 0.012426 0.001200 NO Predicted change in Energy=-2.321662D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.722099 1.239365 0.226114 2 6 0 -0.592004 1.315430 -0.008332 3 1 0 1.325276 2.130236 0.392377 4 1 0 -1.110060 2.272107 -0.042829 5 6 0 -1.459508 0.116744 -0.254112 6 1 0 -2.416260 0.221432 0.294207 7 1 0 -1.731886 0.090193 -1.330706 8 6 0 -0.778483 -1.203130 0.143954 9 1 0 -1.327054 -2.057182 -0.291555 10 1 0 -0.825058 -1.327279 1.242618 11 6 0 0.685917 -1.225582 -0.313646 12 1 0 0.730309 -1.159163 -1.418285 13 1 0 1.157586 -2.186036 -0.040377 14 6 0 1.472313 -0.058103 0.302916 15 1 0 2.453599 0.038676 -0.200168 16 1 0 1.695511 -0.275613 1.369681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337018 0.000000 3 H 1.088630 2.121424 0.000000 4 H 2.120305 1.088487 2.477982 0.000000 5 C 2.500061 1.499939 3.496730 2.193705 0.000000 6 H 3.300018 2.148551 4.201459 2.454591 1.107695 7 H 3.125113 2.132888 4.059191 2.608839 1.110832 8 C 2.867801 2.530041 3.949537 3.496012 1.537634 9 H 3.915896 3.463384 5.003708 4.341854 2.178280 10 H 3.164591 2.933104 4.159477 3.832646 2.174380 11 C 2.523612 2.860602 3.488376 3.941155 2.531449 12 H 2.908102 3.140079 3.801662 4.129462 2.789003 13 H 3.463242 3.914378 4.341152 5.001726 3.492515 14 C 1.500714 2.498975 2.195096 3.495436 2.989386 15 H 2.149759 3.307960 2.449254 4.208638 3.914257 16 H 2.133175 3.108547 2.623034 4.044415 3.569985 6 7 8 9 10 6 H 0.000000 7 H 1.768031 0.000000 8 C 2.175836 2.180891 0.000000 9 H 2.592599 2.419699 1.104538 0.000000 10 H 2.414521 3.074664 1.106636 1.771566 0.000000 11 C 3.476613 2.934527 1.534396 2.178096 2.171485 12 H 3.839215 2.762421 2.172321 2.511713 3.086719 13 H 4.322062 3.898105 2.179093 2.500626 2.512850 14 C 3.898617 3.599668 2.530305 3.490870 2.787788 15 H 4.898299 4.335788 3.479491 4.323692 3.833674 16 H 4.279060 4.378693 2.912617 3.881957 2.734120 11 12 13 14 15 11 C 0.000000 12 H 1.107524 0.000000 13 H 1.104364 1.770781 0.000000 14 C 1.536742 2.173807 2.178303 0.000000 15 H 2.176218 2.426594 2.579637 1.106969 0.000000 16 H 2.180667 3.079777 2.434613 1.111357 1.771412 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 -0.682523 -1.300077 0.039433 2 6 0 0.651602 -1.314171 -0.047336 3 1 0 -1.262729 -2.220656 0.071246 4 1 0 1.209832 -2.247624 -0.090341 5 6 0 1.490270 -0.071971 -0.105583 6 1 0 2.383069 -0.185817 0.540123 7 1 0 1.880255 0.045123 -1.139096 8 6 0 0.714294 1.190450 0.304871 9 1 0 1.272006 2.092899 -0.002615 10 1 0 0.632191 1.232537 1.407655 11 6 0 -0.689235 1.198492 -0.315140 12 1 0 -0.606712 1.214463 -1.419469 13 1 0 -1.228333 2.119180 -0.029959 14 6 0 -1.490244 -0.037973 0.122028 15 1 0 -2.404042 -0.129148 -0.496068 16 1 0 -1.840512 0.090547 1.168885 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7101917 4.5417060 2.5433814 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4364231286 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\YXZ_EXP_REACTANT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000567 0.000248 -0.001200 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.617165385677E-02 A.U. after 10 cycles NFock= 9 Conv=0.58D-08 -V/T= 0.9997 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 0.000036761 0.000097770 0.000043049 2 6 0.000290710 0.000166466 0.000649675 3 1 -0.000024893 -0.000116337 0.000037851 4 1 -0.000105903 0.000037503 -0.000306127 5 6 -0.000495090 -0.000500472 -0.000486925 6 1 -0.000112173 0.000119754 0.000276991 7 1 0.000308575 0.000006431 0.000010772 8 6 0.000154378 0.000557517 -0.000143774 9 1 -0.000113014 -0.000187058 0.000154971 10 1 -0.000127819 -0.000049138 0.000142105 11 6 0.000094538 -0.000080376 -0.000448009 12 1 0.000044164 -0.000021639 0.000164965 13 1 0.000039108 -0.000231110 -0.000002700 14 6 -0.000284231 0.000068361 0.000426335 15 1 0.000321874 0.000042563 -0.000142274 16 1 -0.000026985 0.000089766 -0.000376906 ------------------------------------------------------------------- Cartesian Forces: Max 0.000649675 RMS 0.000246271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000384771 RMS 0.000108448 Search for a local minimum. Step number 19 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 14 16 17 18 19 DE= -2.87D-05 DEPred=-2.32D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.15D-01 DXNew= 3.3941D+00 3.4592D-01 Trust test= 1.24D+00 RLast= 1.15D-01 DXMaxT set to 2.02D+00 ITU= 1 1 1 0 0 1 1 -1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00191 0.00565 0.00968 0.01457 0.02201 Eigenvalues --- 0.03026 0.03370 0.03867 0.04443 0.04902 Eigenvalues --- 0.05129 0.05625 0.06460 0.07455 0.08078 Eigenvalues --- 0.08753 0.09489 0.09734 0.11010 0.11128 Eigenvalues --- 0.12285 0.15575 0.16099 0.18386 0.19387 Eigenvalues --- 0.21529 0.27268 0.27930 0.28468 0.30952 Eigenvalues --- 0.32947 0.33921 0.34109 0.34213 0.34612 Eigenvalues --- 0.34684 0.35252 0.36394 0.39238 0.40157 Eigenvalues --- 0.48769 0.60679 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 RFO step: Lambda=-2.43041278D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.53550 -0.79378 0.21608 0.04220 Iteration 1 RMS(Cart)= 0.00634202 RMS(Int)= 0.00002289 Iteration 2 RMS(Cart)= 0.00002663 RMS(Int)= 0.00000727 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000727 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52660 -0.00001 0.00009 0.00009 0.00017 2.52677 R2 2.05721 -0.00010 -0.00041 0.00003 -0.00037 2.05684 R3 2.83594 -0.00003 0.00062 -0.00046 0.00017 2.83610 R4 2.05694 0.00009 0.00047 -0.00007 0.00041 2.05735 R5 2.83447 0.00031 0.00013 0.00053 0.00065 2.83513 R6 2.09324 0.00025 -0.00040 0.00083 0.00042 2.09367 R7 2.09917 -0.00009 0.00125 -0.00074 0.00051 2.09968 R8 2.90571 -0.00011 -0.00056 -0.00036 -0.00092 2.90479 R9 2.08727 0.00014 -0.00032 0.00019 -0.00013 2.08715 R10 2.09124 0.00015 0.00026 0.00021 0.00047 2.09171 R11 2.89959 0.00024 0.00103 -0.00104 0.00000 2.89959 R12 2.09292 -0.00016 -0.00001 -0.00029 -0.00030 2.09262 R13 2.08695 0.00022 0.00094 -0.00054 0.00040 2.08735 R14 2.90402 0.00019 0.00007 0.00028 0.00035 2.90438 R15 2.09187 0.00035 0.00002 0.00045 0.00047 2.09233 R16 2.10016 -0.00038 -0.00034 -0.00046 -0.00080 2.09936 A1 2.12327 0.00006 -0.00016 0.00030 0.00016 2.12343 A2 2.15256 -0.00002 0.00006 0.00025 0.00031 2.15286 A3 2.00723 -0.00004 0.00008 -0.00052 -0.00043 2.00680 A4 2.12157 0.00013 -0.00016 0.00056 0.00041 2.12198 A5 2.15521 0.00002 0.00000 -0.00049 -0.00050 2.15471 A6 2.00636 -0.00014 0.00013 -0.00009 0.00006 2.00642 A7 1.92081 -0.00011 0.00116 -0.00026 0.00091 1.92172 A8 1.89624 0.00001 -0.00039 0.00005 -0.00034 1.89589 A9 1.96861 -0.00006 -0.00154 -0.00119 -0.00275 1.96586 A10 1.84442 0.00013 -0.00030 0.00113 0.00083 1.84524 A11 1.91296 0.00008 0.00108 0.00034 0.00144 1.91440 A12 1.91664 -0.00005 0.00005 0.00009 0.00014 1.91677 A13 1.91949 0.00001 0.00061 0.00092 0.00154 1.92103 A14 1.91206 -0.00005 -0.00040 0.00013 -0.00024 1.91181 A15 1.93698 0.00006 -0.00122 -0.00037 -0.00161 1.93537 A16 1.85855 -0.00008 -0.00098 -0.00051 -0.00149 1.85707 A17 1.92313 -0.00003 0.00131 -0.00017 0.00114 1.92428 A18 1.91198 0.00009 0.00068 -0.00002 0.00067 1.91265 A19 1.91222 0.00004 0.00041 0.00022 0.00062 1.91284 A20 1.92468 0.00003 0.00076 -0.00067 0.00009 1.92477 A21 1.93651 -0.00014 -0.00087 -0.00047 -0.00136 1.93515 A22 1.85650 -0.00005 -0.00015 -0.00010 -0.00025 1.85625 A23 1.91144 0.00005 -0.00080 0.00092 0.00013 1.91157 A24 1.92077 0.00007 0.00068 0.00014 0.00082 1.92160 A25 1.96110 0.00010 0.00013 0.00057 0.00070 1.96180 A26 1.92229 -0.00001 0.00016 -0.00058 -0.00042 1.92187 A27 1.89519 -0.00006 -0.00014 0.00024 0.00010 1.89529 A28 1.91528 -0.00002 0.00090 -0.00081 0.00009 1.91537 A29 1.91686 0.00000 -0.00071 0.00065 -0.00007 1.91680 A30 1.84971 -0.00001 -0.00039 -0.00008 -0.00047 1.84924 D1 0.00083 0.00014 0.00185 0.00089 0.00273 0.00355 D2 3.13226 0.00000 0.00112 -0.00178 -0.00066 3.13160 D3 3.12487 0.00017 0.00203 0.00317 0.00519 3.13006 D4 -0.02688 0.00003 0.00131 0.00050 0.00180 -0.02508 D5 0.29555 -0.00002 -0.00448 -0.00387 -0.00834 0.28721 D6 2.43658 0.00002 -0.00311 -0.00494 -0.00804 2.42853 D7 -1.82833 -0.00004 -0.00356 -0.00522 -0.00878 -1.83711 D8 -2.86252 0.00001 -0.00430 -0.00172 -0.00603 -2.86855 D9 -0.72150 0.00005 -0.00293 -0.00279 -0.00573 -0.72723 D10 1.29678 -0.00001 -0.00339 -0.00308 -0.00647 1.29031 D11 2.40113 0.00002 0.00589 0.00343 0.00932 2.41045 D12 -1.87033 0.00013 0.00594 0.00467 0.01061 -1.85972 D13 0.25891 0.00004 0.00471 0.00403 0.00873 0.26764 D14 -0.75001 -0.00011 0.00523 0.00092 0.00614 -0.74387 D15 1.26171 0.00000 0.00528 0.00216 0.00743 1.26914 D16 -2.89224 -0.00009 0.00405 0.00152 0.00555 -2.88668 D17 -2.88206 -0.00011 -0.00820 -0.00549 -0.01368 -2.89574 D18 1.36404 0.00001 -0.00714 -0.00548 -0.01263 1.35142 D19 -0.74950 -0.00011 -0.00695 -0.00531 -0.01227 -0.76176 D20 1.25453 0.00002 -0.00942 -0.00456 -0.01399 1.24054 D21 -0.78256 0.00014 -0.00837 -0.00456 -0.01293 -0.79549 D22 -2.89610 0.00002 -0.00818 -0.00439 -0.01257 -2.90867 D23 -0.76435 -0.00016 -0.00971 -0.00617 -0.01588 -0.78023 D24 -2.80144 -0.00004 -0.00866 -0.00617 -0.01483 -2.81626 D25 1.36820 -0.00016 -0.00846 -0.00600 -0.01447 1.35374 D26 -1.08368 0.00003 0.00528 0.00108 0.00636 -1.07732 D27 -3.12139 0.00005 0.00478 0.00146 0.00624 -3.11515 D28 1.02899 0.00003 0.00399 0.00207 0.00605 1.03505 D29 1.04676 0.00006 0.00612 0.00188 0.00800 1.05476 D30 -0.99095 0.00007 0.00562 0.00227 0.00788 -0.98307 D31 -3.12375 0.00006 0.00482 0.00287 0.00769 -3.11606 D32 3.08592 0.00000 0.00609 0.00116 0.00726 3.09318 D33 1.04821 0.00001 0.00559 0.00155 0.00714 1.05534 D34 -1.08459 0.00000 0.00479 0.00215 0.00695 -1.07764 D35 -0.78561 0.00005 0.00196 0.00256 0.00453 -0.78108 D36 -2.93059 0.00001 0.00102 0.00350 0.00452 -2.92607 D37 1.32586 0.00003 0.00137 0.00370 0.00508 1.33094 D38 1.32752 0.00004 0.00137 0.00314 0.00452 1.33203 D39 -0.81746 0.00000 0.00043 0.00408 0.00451 -0.81295 D40 -2.84419 0.00003 0.00079 0.00428 0.00506 -2.83913 D41 -2.92068 0.00006 0.00112 0.00363 0.00476 -2.91592 D42 1.21752 0.00001 0.00018 0.00458 0.00476 1.22228 D43 -0.80921 0.00004 0.00054 0.00477 0.00531 -0.80390 Item Value Threshold Converged? Maximum Force 0.000385 0.000450 YES RMS Force 0.000108 0.000300 YES Maximum Displacement 0.024081 0.001800 NO RMS Displacement 0.006346 0.001200 NO Predicted change in Energy=-5.299255D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720775 1.238527 0.231121 2 6 0 -0.593124 1.314841 -0.004908 3 1 0 1.323207 2.128764 0.402123 4 1 0 -1.111737 2.271491 -0.038561 5 6 0 -1.459003 0.116060 -0.257951 6 1 0 -2.421093 0.220465 0.281464 7 1 0 -1.720479 0.088656 -1.337502 8 6 0 -0.778504 -1.201369 0.147172 9 1 0 -1.328533 -2.058852 -0.279501 10 1 0 -0.822526 -1.317824 1.247036 11 6 0 0.684570 -1.225957 -0.314543 12 1 0 0.726632 -1.159741 -1.419125 13 1 0 1.155846 -2.187164 -0.042389 14 6 0 1.472638 -0.058510 0.300412 15 1 0 2.451246 0.041013 -0.207868 16 1 0 1.702383 -0.278305 1.364877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337111 0.000000 3 H 1.088433 2.121431 0.000000 4 H 2.120812 1.088702 2.478614 0.000000 5 C 2.500112 1.500284 3.496765 2.194222 0.000000 6 H 3.303077 2.149683 4.204277 2.454290 1.107920 7 H 3.121298 2.133134 4.056150 2.612007 1.111103 8 C 2.864958 2.527609 3.946134 3.493752 1.537148 9 H 3.915751 3.463817 5.003245 4.342456 2.178928 10 H 3.154170 2.924193 4.146928 3.823556 2.173962 11 C 2.524429 2.860774 3.489358 3.941450 2.529647 12 H 2.911191 3.140911 3.806193 4.130243 2.784420 13 H 3.464023 3.914631 4.341985 5.002154 3.491238 14 C 1.500802 2.499338 2.194731 3.496113 2.989442 15 H 2.149717 3.306361 2.450156 4.206964 3.911290 16 H 2.133012 3.111877 2.620048 4.048502 3.575396 6 7 8 9 10 6 H 0.000000 7 H 1.768978 0.000000 8 C 2.176636 2.180766 0.000000 9 H 2.589142 2.425857 1.104472 0.000000 10 H 2.419519 3.076417 1.106887 1.770729 0.000000 11 C 3.477427 2.925562 1.534396 2.178882 2.172166 12 H 3.834729 2.748366 2.172661 2.516118 3.087603 13 H 4.323893 3.889720 2.179320 2.498965 2.516411 14 C 3.903758 3.591716 2.529279 3.490591 2.783836 15 H 4.900136 4.322226 3.478628 4.324499 3.831549 16 H 4.292506 4.376471 2.913701 3.880822 2.733066 11 12 13 14 15 11 C 0.000000 12 H 1.107365 0.000000 13 H 1.104576 1.770657 0.000000 14 C 1.536930 2.173946 2.179228 0.000000 15 H 2.176634 2.425540 2.582676 1.107216 0.000000 16 H 2.180468 3.078910 2.433689 1.110936 1.770957 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 -0.677359 -1.302199 0.042153 2 6 0 0.656813 -1.311468 -0.045960 3 1 0 -1.254049 -2.224626 0.077403 4 1 0 1.218890 -2.242848 -0.089226 5 6 0 1.490178 -0.065558 -0.109697 6 1 0 2.389533 -0.175884 0.527858 7 1 0 1.869422 0.055046 -1.147087 8 6 0 0.709386 1.190512 0.309201 9 1 0 1.264186 2.098186 0.012245 10 1 0 0.624582 1.222931 1.412358 11 6 0 -0.692353 1.196812 -0.314866 12 1 0 -0.607361 1.214884 -1.418816 13 1 0 -1.234365 2.115996 -0.029541 14 6 0 -1.490445 -0.043054 0.118648 15 1 0 -2.400412 -0.138925 -0.504807 16 1 0 -1.847741 0.084967 1.162740 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7122104 4.5417582 2.5451071 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4468938562 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\YXZ_EXP_REACTANT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000414 0.000107 -0.001796 Ang= -0.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618092242527E-02 A.U. after 10 cycles NFock= 9 Conv=0.90D-08 -V/T= 0.9997 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 -0.000099936 0.000010489 -0.000183866 2 6 0.000192983 0.000248169 0.000416892 3 1 0.000004252 -0.000024256 0.000085323 4 1 -0.000038718 -0.000084366 -0.000142850 5 6 -0.000490111 -0.000181826 -0.000516022 6 1 0.000071285 0.000086820 0.000186804 7 1 0.000244276 0.000011814 0.000164260 8 6 0.000052504 0.000240357 0.000003294 9 1 -0.000093109 -0.000135283 0.000025208 10 1 -0.000055461 -0.000045165 0.000073302 11 6 0.000140614 -0.000117361 -0.000249102 12 1 0.000019466 -0.000033107 0.000116104 13 1 0.000032046 -0.000079133 0.000004746 14 6 -0.000192752 0.000025616 0.000328503 15 1 0.000213253 0.000038039 -0.000129856 16 1 -0.000000592 0.000039193 -0.000182742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000516022 RMS 0.000176082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000251513 RMS 0.000070202 Search for a local minimum. Step number 20 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 14 16 17 18 19 20 DE= -9.27D-06 DEPred=-5.30D-06 R= 1.75D+00 TightC=F SS= 1.41D+00 RLast= 5.61D-02 DXNew= 3.3941D+00 1.6831D-01 Trust test= 1.75D+00 RLast= 5.61D-02 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 0 0 1 1 -1 1 1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00157 0.00598 0.00937 0.01517 0.02043 Eigenvalues --- 0.03143 0.03314 0.03829 0.04430 0.04664 Eigenvalues --- 0.04968 0.05560 0.06001 0.07526 0.08048 Eigenvalues --- 0.08792 0.09470 0.09697 0.10996 0.11109 Eigenvalues --- 0.12279 0.15538 0.16003 0.18040 0.19235 Eigenvalues --- 0.21567 0.27311 0.27985 0.28454 0.31108 Eigenvalues --- 0.32868 0.33914 0.34128 0.34453 0.34620 Eigenvalues --- 0.34764 0.35175 0.36262 0.37435 0.39966 Eigenvalues --- 0.48264 0.60953 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.12595194D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.60990 -0.55381 -0.26284 0.21386 -0.00710 Iteration 1 RMS(Cart)= 0.00407919 RMS(Int)= 0.00000991 Iteration 2 RMS(Cart)= 0.00001070 RMS(Int)= 0.00000422 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52677 -0.00009 -0.00011 -0.00003 -0.00015 2.52663 R2 2.05684 0.00000 -0.00035 0.00028 -0.00007 2.05677 R3 2.83610 0.00004 0.00039 -0.00025 0.00013 2.83624 R4 2.05735 -0.00005 0.00042 -0.00041 0.00002 2.05736 R5 2.83513 0.00017 0.00049 0.00015 0.00065 2.83577 R6 2.09367 0.00004 0.00033 -0.00020 0.00013 2.09380 R7 2.09968 -0.00022 0.00011 -0.00068 -0.00056 2.09912 R8 2.90479 0.00007 -0.00049 0.00029 -0.00020 2.90459 R9 2.08715 0.00014 0.00024 0.00025 0.00048 2.08763 R10 2.09171 0.00008 0.00033 0.00014 0.00047 2.09218 R11 2.89959 0.00020 -0.00019 0.00086 0.00068 2.90027 R12 2.09262 -0.00012 -0.00048 0.00003 -0.00045 2.09217 R13 2.08735 0.00008 0.00070 -0.00029 0.00041 2.08776 R14 2.90438 0.00012 0.00015 0.00037 0.00052 2.90489 R15 2.09233 0.00025 0.00079 0.00022 0.00101 2.09334 R16 2.09936 -0.00018 -0.00091 0.00013 -0.00078 2.09859 A1 2.12343 0.00001 0.00020 -0.00007 0.00014 2.12357 A2 2.15286 0.00004 0.00002 0.00041 0.00043 2.15330 A3 2.00680 -0.00005 -0.00023 -0.00037 -0.00059 2.00621 A4 2.12198 0.00011 0.00077 0.00023 0.00100 2.12298 A5 2.15471 -0.00001 -0.00019 -0.00013 -0.00032 2.15439 A6 2.00642 -0.00010 -0.00062 -0.00009 -0.00072 2.00571 A7 1.92172 -0.00009 -0.00062 -0.00006 -0.00068 1.92104 A8 1.89589 0.00000 -0.00025 -0.00038 -0.00063 1.89527 A9 1.96586 -0.00002 -0.00154 -0.00020 -0.00173 1.96414 A10 1.84524 0.00011 0.00149 0.00095 0.00244 1.84768 A11 1.91440 0.00003 0.00082 -0.00013 0.00069 1.91509 A12 1.91677 -0.00002 0.00027 -0.00011 0.00015 1.91692 A13 1.92103 0.00001 0.00086 0.00002 0.00087 1.92190 A14 1.91181 -0.00002 -0.00014 -0.00010 -0.00023 1.91158 A15 1.93537 0.00002 -0.00012 -0.00013 -0.00025 1.93512 A16 1.85707 -0.00004 -0.00139 -0.00016 -0.00154 1.85552 A17 1.92428 -0.00001 0.00015 0.00062 0.00076 1.92504 A18 1.91265 0.00004 0.00059 -0.00026 0.00034 1.91300 A19 1.91284 0.00002 0.00017 0.00031 0.00048 1.91332 A20 1.92477 0.00005 0.00001 0.00013 0.00014 1.92491 A21 1.93515 -0.00010 -0.00086 0.00010 -0.00074 1.93441 A22 1.85625 -0.00003 -0.00024 -0.00018 -0.00041 1.85584 A23 1.91157 0.00003 0.00002 0.00019 0.00021 1.91178 A24 1.92160 0.00004 0.00091 -0.00056 0.00035 1.92194 A25 1.96180 0.00006 0.00070 0.00028 0.00099 1.96278 A26 1.92187 -0.00002 -0.00029 -0.00050 -0.00079 1.92108 A27 1.89529 -0.00003 0.00001 0.00015 0.00016 1.89544 A28 1.91537 -0.00002 0.00011 -0.00049 -0.00038 1.91499 A29 1.91680 0.00000 -0.00019 0.00049 0.00030 1.91709 A30 1.84924 0.00000 -0.00041 0.00006 -0.00034 1.84890 D1 0.00355 0.00009 0.00337 0.00129 0.00466 0.00821 D2 3.13160 0.00002 0.00006 0.00146 0.00152 3.13312 D3 3.13006 0.00006 0.00304 -0.00036 0.00267 3.13273 D4 -0.02508 -0.00001 -0.00027 -0.00019 -0.00047 -0.02555 D5 0.28721 0.00001 -0.00347 -0.00144 -0.00491 0.28229 D6 2.42853 0.00002 -0.00305 -0.00224 -0.00529 2.42325 D7 -1.83711 0.00000 -0.00369 -0.00235 -0.00604 -1.84315 D8 -2.86855 -0.00001 -0.00377 -0.00299 -0.00677 -2.87533 D9 -0.72723 -0.00001 -0.00335 -0.00379 -0.00715 -0.73437 D10 1.29031 -0.00003 -0.00400 -0.00390 -0.00790 1.28241 D11 2.41045 -0.00001 0.00439 0.00128 0.00566 2.41611 D12 -1.85972 0.00008 0.00569 0.00217 0.00786 -1.85186 D13 0.26764 0.00004 0.00485 0.00163 0.00647 0.27411 D14 -0.74387 -0.00007 0.00129 0.00144 0.00273 -0.74114 D15 1.26914 0.00001 0.00260 0.00233 0.00493 1.27407 D16 -2.88668 -0.00003 0.00176 0.00179 0.00354 -2.88314 D17 -2.89574 -0.00006 -0.00650 -0.00194 -0.00845 -2.90419 D18 1.35142 -0.00001 -0.00524 -0.00171 -0.00695 1.34447 D19 -0.76176 -0.00005 -0.00582 -0.00124 -0.00706 -0.76882 D20 1.24054 0.00005 -0.00524 -0.00164 -0.00688 1.23366 D21 -0.79549 0.00010 -0.00397 -0.00140 -0.00538 -0.80086 D22 -2.90867 0.00006 -0.00456 -0.00093 -0.00549 -2.91416 D23 -0.78023 -0.00009 -0.00767 -0.00264 -0.01031 -0.79054 D24 -2.81626 -0.00004 -0.00640 -0.00240 -0.00880 -2.82507 D25 1.35374 -0.00008 -0.00698 -0.00193 -0.00892 1.34482 D26 -1.07732 0.00000 0.00254 -0.00092 0.00161 -1.07571 D27 -3.11515 -0.00001 0.00271 -0.00097 0.00174 -3.11341 D28 1.03505 -0.00002 0.00213 -0.00041 0.00171 1.03676 D29 1.05476 0.00002 0.00363 -0.00056 0.00307 1.05783 D30 -0.98307 0.00002 0.00381 -0.00061 0.00320 -0.97988 D31 -3.11606 0.00000 0.00322 -0.00006 0.00317 -3.11289 D32 3.09318 -0.00001 0.00238 -0.00054 0.00184 3.09501 D33 1.05534 -0.00001 0.00256 -0.00059 0.00197 1.05731 D34 -1.07764 -0.00002 0.00197 -0.00004 0.00194 -1.07571 D35 -0.78108 0.00003 0.00278 0.00171 0.00449 -0.77659 D36 -2.92607 0.00002 0.00259 0.00251 0.00510 -2.92097 D37 1.33094 0.00004 0.00313 0.00243 0.00556 1.33650 D38 1.33203 0.00001 0.00246 0.00229 0.00475 1.33679 D39 -0.81295 0.00001 0.00227 0.00309 0.00536 -0.80759 D40 -2.83913 0.00002 0.00281 0.00301 0.00582 -2.83331 D41 -2.91592 0.00001 0.00272 0.00186 0.00458 -2.91134 D42 1.22228 0.00001 0.00253 0.00266 0.00518 1.22746 D43 -0.80390 0.00002 0.00306 0.00258 0.00564 -0.79825 Item Value Threshold Converged? Maximum Force 0.000252 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.014442 0.001800 NO RMS Displacement 0.004080 0.001200 NO Predicted change in Energy=-2.640609D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719800 1.238183 0.233551 2 6 0 -0.594019 1.314740 -0.002411 3 1 0 1.321547 2.127819 0.409765 4 1 0 -1.113576 2.270917 -0.035250 5 6 0 -1.458993 0.115980 -0.260623 6 1 0 -2.423463 0.220698 0.274606 7 1 0 -1.713017 0.088819 -1.341651 8 6 0 -0.778898 -1.200316 0.148446 9 1 0 -1.330026 -2.059828 -0.273355 10 1 0 -0.822345 -1.312834 1.248990 11 6 0 0.684097 -1.226902 -0.314607 12 1 0 0.725771 -1.162764 -1.419088 13 1 0 1.155042 -2.188177 -0.041244 14 6 0 1.472853 -0.058481 0.298298 15 1 0 2.449450 0.043068 -0.214593 16 1 0 1.708071 -0.278826 1.361023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337033 0.000000 3 H 1.088395 2.121409 0.000000 4 H 2.121334 1.088711 2.479584 0.000000 5 C 2.500137 1.500627 3.496901 2.194051 0.000000 6 H 3.304098 2.149542 4.204815 2.452593 1.107989 7 H 3.117835 2.132746 4.053833 2.612961 1.110805 8 C 2.863497 2.526350 3.944190 3.492164 1.537042 9 H 3.916072 3.464510 5.003387 4.342683 2.179664 10 H 3.149129 2.919295 4.139887 3.818031 2.173881 11 C 2.525549 2.861991 3.490733 3.942639 2.529640 12 H 2.914756 3.144336 3.811508 4.133808 2.783958 13 H 3.464808 3.915502 4.342690 5.003018 3.491482 14 C 1.500873 2.499624 2.194363 3.496707 2.989740 15 H 2.149610 3.305280 2.451158 4.206023 3.909394 16 H 2.132883 3.114165 2.616531 4.051229 3.579930 6 7 8 9 10 6 H 0.000000 7 H 1.770428 0.000000 8 C 2.177106 2.180558 0.000000 9 H 2.587792 2.429943 1.104726 0.000000 10 H 2.421719 3.077231 1.107134 1.770106 0.000000 11 C 3.478455 2.920975 1.534757 2.179945 2.172921 12 H 3.834090 2.742288 2.173155 2.518677 3.088337 13 H 4.325291 3.886069 2.179903 2.499183 2.518132 14 C 3.906377 3.586209 2.529155 3.491176 2.783011 15 H 4.900628 4.312596 3.478510 4.325514 3.832126 16 H 4.301092 4.375323 2.916247 3.882421 2.735823 11 12 13 14 15 11 C 0.000000 12 H 1.107127 0.000000 13 H 1.104793 1.770367 0.000000 14 C 1.537204 2.174164 2.179885 0.000000 15 H 2.176994 2.424028 2.585343 1.107750 0.000000 16 H 2.180620 3.078194 2.432656 1.110524 1.770826 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 -0.670254 -1.305540 0.043289 2 6 0 0.663870 -1.308145 -0.044828 3 1 0 -1.242144 -2.230727 0.082958 4 1 0 1.231530 -2.236145 -0.088050 5 6 0 1.490522 -0.057573 -0.112619 6 1 0 2.393295 -0.163784 0.520910 7 1 0 1.861894 0.065528 -1.152243 8 6 0 0.703339 1.192657 0.311371 9 1 0 1.253921 2.105126 0.020373 10 1 0 0.617957 1.219588 1.414879 11 6 0 -0.698306 1.194477 -0.313822 12 1 0 -0.613171 1.216118 -1.417459 13 1 0 -1.244819 2.110587 -0.026363 14 6 0 -1.490430 -0.050711 0.116343 15 1 0 -2.397301 -0.152214 -0.511665 16 1 0 -1.853610 0.074936 1.158253 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7120441 4.5410628 2.5452178 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4433828439 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\YXZ_EXP_REACTANT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000323 -0.000010 -0.002548 Ang= -0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618436212682E-02 A.U. after 10 cycles NFock= 9 Conv=0.73D-08 -V/T= 0.9997 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 -0.000088846 -0.000060385 -0.000023902 2 6 0.000046847 0.000205901 0.000105496 3 1 0.000019376 0.000024485 0.000004040 4 1 0.000031573 -0.000071443 -0.000008197 5 6 -0.000177826 -0.000040625 -0.000267664 6 1 0.000091567 -0.000001025 0.000050549 7 1 0.000070124 -0.000022087 0.000098121 8 6 0.000055411 -0.000041712 0.000060098 9 1 0.000019371 0.000026811 -0.000040074 10 1 0.000024156 -0.000007734 -0.000024543 11 6 -0.000026586 -0.000029581 0.000033797 12 1 -0.000020876 -0.000007191 0.000047760 13 1 -0.000023875 0.000056816 0.000017760 14 6 -0.000033396 -0.000020943 0.000004947 15 1 0.000014291 0.000007152 -0.000036103 16 1 -0.000001311 -0.000018439 -0.000022085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267664 RMS 0.000069495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000112687 RMS 0.000030543 Search for a local minimum. Step number 21 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 14 16 17 18 19 20 21 DE= -3.44D-06 DEPred=-2.64D-06 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 3.62D-02 DXNew= 3.3941D+00 1.0871D-01 Trust test= 1.30D+00 RLast= 3.62D-02 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 0 0 1 1 -1 1 1 1 1 1 1 1 1 0 1 ITU= 0 Eigenvalues --- 0.00143 0.00552 0.00959 0.01536 0.02014 Eigenvalues --- 0.03055 0.03278 0.03881 0.04456 0.04469 Eigenvalues --- 0.04954 0.05433 0.05718 0.07539 0.08058 Eigenvalues --- 0.08876 0.09472 0.09698 0.10997 0.11086 Eigenvalues --- 0.12281 0.15523 0.15929 0.17822 0.19080 Eigenvalues --- 0.21611 0.27338 0.27987 0.29018 0.31614 Eigenvalues --- 0.32866 0.33872 0.34012 0.34203 0.34628 Eigenvalues --- 0.34716 0.35044 0.35735 0.39245 0.39775 Eigenvalues --- 0.48164 0.60906 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.82998591D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10470 0.03780 -0.26946 0.16973 -0.04278 Iteration 1 RMS(Cart)= 0.00119340 RMS(Int)= 0.00000208 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52663 -0.00006 -0.00002 -0.00011 -0.00013 2.52650 R2 2.05677 0.00003 -0.00001 0.00012 0.00011 2.05688 R3 2.83624 0.00001 -0.00011 0.00011 0.00000 2.83624 R4 2.05736 -0.00008 -0.00001 -0.00017 -0.00018 2.05718 R5 2.83577 0.00010 0.00022 0.00012 0.00034 2.83611 R6 2.09380 -0.00006 0.00017 -0.00013 0.00004 2.09383 R7 2.09912 -0.00011 -0.00030 -0.00018 -0.00048 2.09864 R8 2.90459 0.00003 -0.00010 0.00007 -0.00002 2.90457 R9 2.08763 -0.00002 0.00017 -0.00010 0.00007 2.08770 R10 2.09218 -0.00002 0.00007 -0.00006 0.00002 2.09220 R11 2.90027 -0.00011 -0.00005 -0.00028 -0.00032 2.89994 R12 2.09217 -0.00005 -0.00012 -0.00007 -0.00019 2.09197 R13 2.08776 -0.00006 0.00000 -0.00009 -0.00009 2.08767 R14 2.90489 -0.00006 0.00007 -0.00014 -0.00008 2.90482 R15 2.09334 0.00003 0.00026 0.00005 0.00031 2.09365 R16 2.09859 -0.00002 -0.00020 -0.00004 -0.00024 2.09835 A1 2.12357 -0.00001 0.00011 -0.00011 0.00000 2.12356 A2 2.15330 0.00002 0.00004 0.00019 0.00023 2.15353 A3 2.00621 -0.00001 -0.00014 -0.00008 -0.00023 2.00598 A4 2.12298 0.00004 0.00028 0.00009 0.00036 2.12334 A5 2.15439 -0.00006 -0.00003 -0.00030 -0.00032 2.15407 A6 2.00571 0.00002 -0.00025 0.00021 -0.00004 2.00566 A7 1.92104 -0.00002 -0.00043 -0.00006 -0.00049 1.92055 A8 1.89527 0.00002 0.00001 0.00019 0.00020 1.89547 A9 1.96414 0.00001 -0.00018 -0.00015 -0.00033 1.96381 A10 1.84768 0.00004 0.00066 0.00028 0.00093 1.84862 A11 1.91509 -0.00002 -0.00005 -0.00024 -0.00030 1.91479 A12 1.91692 -0.00002 0.00005 0.00002 0.00007 1.91698 A13 1.92190 0.00000 0.00008 -0.00017 -0.00009 1.92181 A14 1.91158 0.00001 -0.00001 0.00023 0.00022 1.91180 A15 1.93512 0.00000 0.00018 -0.00015 0.00003 1.93515 A16 1.85552 0.00001 -0.00026 0.00026 0.00000 1.85552 A17 1.92504 -0.00001 -0.00012 -0.00008 -0.00020 1.92484 A18 1.91300 -0.00001 0.00012 -0.00007 0.00004 1.91304 A19 1.91332 -0.00002 0.00007 -0.00019 -0.00012 1.91320 A20 1.92491 0.00000 -0.00014 0.00007 -0.00007 1.92484 A21 1.93441 0.00002 -0.00003 0.00018 0.00015 1.93456 A22 1.85584 0.00001 -0.00008 0.00011 0.00003 1.85587 A23 1.91178 0.00000 0.00017 -0.00012 0.00005 1.91183 A24 1.92194 -0.00001 0.00001 -0.00005 -0.00004 1.92190 A25 1.96278 0.00002 0.00019 0.00026 0.00045 1.96324 A26 1.92108 -0.00001 -0.00016 -0.00010 -0.00026 1.92082 A27 1.89544 0.00001 0.00005 0.00004 0.00009 1.89554 A28 1.91499 0.00000 -0.00019 -0.00008 -0.00027 1.91471 A29 1.91709 -0.00003 0.00014 -0.00022 -0.00008 1.91701 A30 1.84890 0.00001 -0.00004 0.00009 0.00005 1.84895 D1 0.00821 0.00000 0.00068 -0.00029 0.00039 0.00860 D2 3.13312 -0.00002 -0.00035 0.00011 -0.00024 3.13288 D3 3.13273 0.00001 0.00102 -0.00039 0.00064 3.13337 D4 -0.02555 -0.00001 -0.00001 0.00001 0.00001 -0.02554 D5 0.28229 -0.00002 -0.00050 -0.00155 -0.00205 0.28024 D6 2.42325 -0.00002 -0.00074 -0.00154 -0.00228 2.42097 D7 -1.84315 0.00000 -0.00085 -0.00146 -0.00231 -1.84546 D8 -2.87533 -0.00001 -0.00018 -0.00164 -0.00181 -2.87714 D9 -0.73437 -0.00001 -0.00041 -0.00163 -0.00204 -0.73641 D10 1.28241 0.00000 -0.00052 -0.00155 -0.00207 1.28034 D11 2.41611 -0.00002 -0.00011 0.00104 0.00093 2.41705 D12 -1.85186 0.00003 0.00044 0.00145 0.00190 -1.84997 D13 0.27411 0.00003 0.00040 0.00151 0.00190 0.27602 D14 -0.74114 -0.00004 -0.00108 0.00142 0.00035 -0.74079 D15 1.27407 0.00001 -0.00052 0.00183 0.00131 1.27538 D16 -2.88314 0.00001 -0.00057 0.00189 0.00132 -2.88182 D17 -2.90419 0.00000 -0.00037 -0.00114 -0.00151 -2.90570 D18 1.34447 -0.00003 -0.00009 -0.00149 -0.00159 1.34289 D19 -0.76882 -0.00002 -0.00035 -0.00145 -0.00180 -0.77063 D20 1.23366 0.00004 0.00035 -0.00078 -0.00043 1.23323 D21 -0.80086 0.00001 0.00063 -0.00114 -0.00051 -0.80137 D22 -2.91416 0.00002 0.00037 -0.00110 -0.00073 -2.91489 D23 -0.79054 0.00001 -0.00044 -0.00099 -0.00143 -0.79197 D24 -2.82507 -0.00002 -0.00016 -0.00134 -0.00150 -2.82657 D25 1.34482 -0.00001 -0.00042 -0.00130 -0.00172 1.34310 D26 -1.07571 0.00000 -0.00042 0.00015 -0.00027 -1.07598 D27 -3.11341 0.00000 -0.00029 0.00009 -0.00019 -3.11360 D28 1.03676 0.00000 -0.00019 -0.00001 -0.00019 1.03656 D29 1.05783 -0.00001 -0.00028 -0.00022 -0.00050 1.05732 D30 -0.97988 -0.00002 -0.00015 -0.00027 -0.00042 -0.98030 D31 -3.11289 -0.00002 -0.00005 -0.00038 -0.00042 -3.11331 D32 3.09501 -0.00001 -0.00061 0.00001 -0.00060 3.09442 D33 1.05731 -0.00001 -0.00047 -0.00005 -0.00052 1.05680 D34 -1.07571 -0.00001 -0.00037 -0.00015 -0.00052 -1.07622 D35 -0.77659 0.00001 0.00065 0.00142 0.00207 -0.77452 D36 -2.92097 0.00001 0.00086 0.00143 0.00229 -2.91868 D37 1.33650 0.00002 0.00094 0.00149 0.00244 1.33894 D38 1.33679 -0.00001 0.00083 0.00122 0.00205 1.33884 D39 -0.80759 0.00000 0.00104 0.00123 0.00227 -0.80532 D40 -2.83331 0.00000 0.00112 0.00129 0.00242 -2.83089 D41 -2.91134 0.00000 0.00084 0.00125 0.00209 -2.90925 D42 1.22746 0.00001 0.00106 0.00126 0.00231 1.22977 D43 -0.79825 0.00001 0.00114 0.00132 0.00246 -0.79579 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.004863 0.001800 NO RMS Displacement 0.001193 0.001200 YES Predicted change in Energy=-3.760934D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719432 1.238147 0.234395 2 6 0 -0.594287 1.314932 -0.001650 3 1 0 1.321172 2.127653 0.411654 4 1 0 -1.114081 2.270888 -0.033960 5 6 0 -1.458868 0.116028 -0.261544 6 1 0 -2.423711 0.220644 0.273078 7 1 0 -1.711126 0.088845 -1.342725 8 6 0 -0.779006 -1.200031 0.148624 9 1 0 -1.330107 -2.059752 -0.272888 10 1 0 -0.822686 -1.312016 1.249222 11 6 0 0.683885 -1.227213 -0.314151 12 1 0 0.725578 -1.164231 -1.418595 13 1 0 1.154603 -2.188256 -0.039772 14 6 0 1.472847 -0.058383 0.297609 15 1 0 2.448580 0.043713 -0.217166 16 1 0 1.710072 -0.278873 1.359726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336964 0.000000 3 H 1.088454 2.121396 0.000000 4 H 2.121400 1.088615 2.479828 0.000000 5 C 2.500020 1.500805 3.496921 2.194105 0.000000 6 H 3.303961 2.149356 4.204763 2.452122 1.108010 7 H 3.117020 2.132862 4.053322 2.613550 1.110552 8 C 2.863107 2.526210 3.943781 3.491832 1.537030 9 H 3.915876 3.464605 5.003222 4.342603 2.179616 10 H 3.148227 2.918510 4.138716 3.816893 2.174040 11 C 2.525899 2.862496 3.491139 3.943083 2.529517 12 H 2.916133 3.145795 3.813271 4.135408 2.783817 13 H 3.464791 3.915660 4.342649 5.003092 3.491295 14 C 1.500873 2.499718 2.194257 3.496804 2.989653 15 H 2.149542 3.304767 2.451381 4.205523 3.908369 16 H 2.132859 3.115065 2.615616 4.052096 3.581431 6 7 8 9 10 6 H 0.000000 7 H 1.770866 0.000000 8 C 2.176893 2.180406 0.000000 9 H 2.587326 2.430267 1.104765 0.000000 10 H 2.421815 3.077325 1.107142 1.770142 0.000000 11 C 3.478259 2.919941 1.534585 2.179676 2.172806 12 H 3.833752 2.741073 2.172839 2.518024 3.088076 13 H 4.324929 3.885264 2.179662 2.498928 2.517732 14 C 3.906612 3.584697 2.529109 3.491059 2.783277 15 H 4.900088 4.309533 3.478219 4.325060 3.832685 16 H 4.303311 4.375278 2.917329 3.883252 2.737601 11 12 13 14 15 11 C 0.000000 12 H 1.107024 0.000000 13 H 1.104745 1.770266 0.000000 14 C 1.537164 2.174089 2.179785 0.000000 15 H 2.176880 2.423075 2.586026 1.107913 0.000000 16 H 2.180430 3.077687 2.431643 1.110399 1.770888 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 -0.668130 -1.306530 0.043714 2 6 0 0.665925 -1.307352 -0.044428 3 1 0 -1.238762 -2.232530 0.084151 4 1 0 1.235132 -2.234309 -0.087285 5 6 0 1.490511 -0.055275 -0.113543 6 1 0 2.393832 -0.160142 0.519466 7 1 0 1.860029 0.068604 -1.153465 8 6 0 0.701562 1.193359 0.311817 9 1 0 1.250735 2.106905 0.021389 10 1 0 0.616322 1.219353 1.415367 11 6 0 -0.700003 1.193831 -0.313136 12 1 0 -0.614912 1.217031 -1.416641 13 1 0 -1.247772 2.108751 -0.024461 14 6 0 -1.490356 -0.052970 0.115468 15 1 0 -2.395938 -0.156017 -0.514433 16 1 0 -1.855722 0.071973 1.156565 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7117691 4.5415263 2.5452212 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4448545310 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\YXZ_EXP_REACTANT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000089 0.000009 -0.000741 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618485479112E-02 A.U. after 9 cycles NFock= 8 Conv=0.67D-08 -V/T= 0.9997 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 0.000001277 -0.000032690 -0.000020031 2 6 -0.000030673 0.000090936 0.000000025 3 1 0.000003613 0.000012330 0.000007976 4 1 0.000024169 -0.000037542 0.000014981 5 6 -0.000097991 0.000038426 -0.000045039 6 1 0.000062573 -0.000009095 -0.000008499 7 1 0.000018912 -0.000010241 0.000020852 8 6 -0.000034001 -0.000100870 0.000062914 9 1 0.000006505 0.000028875 -0.000026198 10 1 0.000012876 0.000008403 -0.000028693 11 6 0.000013949 -0.000007078 0.000029080 12 1 -0.000004588 -0.000003322 -0.000013131 13 1 0.000001363 0.000027795 0.000019610 14 6 0.000043277 0.000004928 -0.000052474 15 1 -0.000032266 0.000007881 0.000004416 16 1 0.000011006 -0.000018736 0.000034212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100870 RMS 0.000035055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059447 RMS 0.000015179 Search for a local minimum. Step number 22 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 14 16 17 18 19 20 21 22 DE= -4.93D-07 DEPred=-3.76D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 1.03D-02 DXMaxT set to 2.02D+00 ITU= 0 1 1 1 1 1 0 0 1 1 -1 1 1 1 1 1 1 1 1 0 ITU= 1 0 Eigenvalues --- 0.00131 0.00423 0.00964 0.01550 0.02051 Eigenvalues --- 0.03039 0.03347 0.03889 0.04444 0.04738 Eigenvalues --- 0.04940 0.05140 0.05609 0.07447 0.08057 Eigenvalues --- 0.08873 0.09478 0.09701 0.10895 0.11001 Eigenvalues --- 0.12266 0.15589 0.15995 0.18067 0.19140 Eigenvalues --- 0.21358 0.27339 0.28157 0.29621 0.32010 Eigenvalues --- 0.33242 0.33609 0.34096 0.34182 0.34639 Eigenvalues --- 0.34772 0.35284 0.36355 0.37873 0.39504 Eigenvalues --- 0.47980 0.61459 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-4.76323552D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.64753 -0.52866 -0.33408 0.27411 -0.05890 Iteration 1 RMS(Cart)= 0.00101583 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52650 0.00002 -0.00010 0.00010 0.00000 2.52650 R2 2.05688 0.00001 0.00013 0.00000 0.00013 2.05701 R3 2.83624 0.00001 0.00003 -0.00009 -0.00006 2.83618 R4 2.05718 -0.00004 -0.00019 0.00000 -0.00019 2.05699 R5 2.83611 0.00003 0.00011 0.00004 0.00015 2.83626 R6 2.09383 -0.00006 -0.00011 -0.00006 -0.00017 2.09366 R7 2.09864 -0.00002 -0.00031 0.00006 -0.00024 2.09840 R8 2.90457 0.00005 0.00013 0.00006 0.00019 2.90475 R9 2.08770 -0.00002 0.00003 -0.00004 -0.00001 2.08769 R10 2.09220 -0.00003 -0.00002 -0.00008 -0.00010 2.09210 R11 2.89994 0.00002 -0.00006 0.00007 0.00001 2.89995 R12 2.09197 0.00001 -0.00007 0.00008 0.00001 2.09198 R13 2.08767 -0.00002 -0.00010 0.00004 -0.00006 2.08761 R14 2.90482 -0.00001 -0.00004 0.00007 0.00003 2.90485 R15 2.09365 -0.00003 0.00012 -0.00008 0.00003 2.09369 R16 2.09835 0.00004 -0.00002 0.00009 0.00006 2.09841 A1 2.12356 -0.00001 -0.00007 -0.00003 -0.00010 2.12346 A2 2.15353 0.00002 0.00018 0.00007 0.00025 2.15378 A3 2.00598 -0.00001 -0.00012 -0.00004 -0.00015 2.00583 A4 2.12334 0.00000 0.00015 0.00001 0.00016 2.12350 A5 2.15407 -0.00002 -0.00019 0.00001 -0.00019 2.15388 A6 2.00566 0.00002 0.00004 -0.00002 0.00003 2.00569 A7 1.92055 0.00000 -0.00021 0.00004 -0.00017 1.92038 A8 1.89547 0.00000 0.00007 -0.00005 0.00002 1.89549 A9 1.96381 0.00000 -0.00004 -0.00005 -0.00009 1.96372 A10 1.84862 0.00001 0.00046 0.00008 0.00054 1.84916 A11 1.91479 -0.00001 -0.00024 0.00008 -0.00017 1.91463 A12 1.91698 0.00000 0.00000 -0.00010 -0.00010 1.91688 A13 1.92181 0.00000 -0.00015 -0.00007 -0.00022 1.92159 A14 1.91180 0.00000 0.00014 -0.00009 0.00006 1.91186 A15 1.93515 -0.00001 0.00002 0.00004 0.00006 1.93521 A16 1.85552 0.00001 0.00014 0.00011 0.00025 1.85577 A17 1.92484 0.00001 -0.00004 -0.00004 -0.00008 1.92476 A18 1.91304 0.00000 -0.00010 0.00004 -0.00005 1.91298 A19 1.91320 -0.00001 -0.00010 -0.00003 -0.00013 1.91308 A20 1.92484 0.00000 0.00004 -0.00013 -0.00009 1.92475 A21 1.93456 0.00002 0.00018 0.00020 0.00038 1.93494 A22 1.85587 0.00001 0.00003 0.00003 0.00006 1.85593 A23 1.91183 0.00000 -0.00002 0.00006 0.00003 1.91186 A24 1.92190 -0.00002 -0.00013 -0.00014 -0.00027 1.92163 A25 1.96324 0.00000 0.00024 0.00009 0.00033 1.96357 A26 1.92082 -0.00001 -0.00016 -0.00008 -0.00024 1.92057 A27 1.89554 0.00001 0.00005 -0.00002 0.00003 1.89557 A28 1.91471 0.00001 -0.00017 0.00003 -0.00013 1.91458 A29 1.91701 -0.00001 -0.00005 -0.00001 -0.00006 1.91695 A30 1.84895 0.00000 0.00008 -0.00002 0.00006 1.84901 D1 0.00860 0.00000 0.00013 -0.00015 -0.00002 0.00858 D2 3.13288 0.00000 0.00034 -0.00014 0.00021 3.13309 D3 3.13337 0.00000 -0.00041 0.00014 -0.00027 3.13310 D4 -0.02554 0.00000 -0.00020 0.00016 -0.00004 -0.02558 D5 0.28024 -0.00001 -0.00090 -0.00068 -0.00157 0.27867 D6 2.42097 0.00000 -0.00106 -0.00063 -0.00169 2.41928 D7 -1.84546 0.00000 -0.00103 -0.00071 -0.00174 -1.84719 D8 -2.87714 -0.00001 -0.00141 -0.00040 -0.00181 -2.87895 D9 -0.73641 -0.00001 -0.00157 -0.00035 -0.00192 -0.73833 D10 1.28034 0.00000 -0.00154 -0.00043 -0.00197 1.27837 D11 2.41705 0.00000 0.00048 0.00036 0.00084 2.41788 D12 -1.84997 0.00001 0.00095 0.00046 0.00141 -1.84856 D13 0.27602 0.00001 0.00097 0.00026 0.00124 0.27725 D14 -0.74079 -0.00001 0.00068 0.00038 0.00105 -0.73974 D15 1.27538 0.00001 0.00115 0.00047 0.00162 1.27700 D16 -2.88182 0.00001 0.00117 0.00028 0.00145 -2.88037 D17 -2.90570 0.00001 -0.00051 -0.00005 -0.00056 -2.90625 D18 1.34289 -0.00001 -0.00067 -0.00010 -0.00077 1.34212 D19 -0.77063 0.00000 -0.00065 -0.00012 -0.00077 -0.77140 D20 1.23323 0.00001 -0.00003 -0.00013 -0.00016 1.23307 D21 -0.80137 0.00000 -0.00018 -0.00018 -0.00036 -0.80174 D22 -2.91489 0.00001 -0.00017 -0.00020 -0.00037 -2.91526 D23 -0.79197 0.00001 -0.00045 -0.00021 -0.00066 -0.79263 D24 -2.82657 -0.00001 -0.00060 -0.00026 -0.00087 -2.82744 D25 1.34310 0.00001 -0.00059 -0.00029 -0.00087 1.34223 D26 -1.07598 -0.00001 -0.00044 -0.00053 -0.00097 -1.07695 D27 -3.11360 -0.00001 -0.00045 -0.00047 -0.00091 -3.11452 D28 1.03656 -0.00001 -0.00043 -0.00034 -0.00077 1.03580 D29 1.05732 -0.00001 -0.00065 -0.00061 -0.00126 1.05606 D30 -0.98030 -0.00002 -0.00066 -0.00055 -0.00121 -0.98150 D31 -3.11331 -0.00001 -0.00064 -0.00042 -0.00106 -3.11438 D32 3.09442 0.00000 -0.00057 -0.00047 -0.00104 3.09338 D33 1.05680 0.00000 -0.00057 -0.00041 -0.00099 1.05581 D34 -1.07622 0.00000 -0.00055 -0.00028 -0.00084 -1.07706 D35 -0.77452 0.00000 0.00114 0.00072 0.00186 -0.77266 D36 -2.91868 0.00001 0.00130 0.00074 0.00204 -2.91664 D37 1.33894 0.00001 0.00133 0.00075 0.00208 1.34101 D38 1.33884 0.00000 0.00111 0.00086 0.00196 1.34080 D39 -0.80532 0.00000 0.00127 0.00088 0.00215 -0.80318 D40 -2.83089 0.00000 0.00130 0.00089 0.00219 -2.82871 D41 -2.90925 0.00000 0.00106 0.00084 0.00190 -2.90735 D42 1.22977 0.00000 0.00122 0.00086 0.00208 1.23185 D43 -0.79579 0.00000 0.00125 0.00087 0.00212 -0.79367 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.004088 0.001800 NO RMS Displacement 0.001016 0.001200 YES Predicted change in Energy=-1.314928D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719241 1.238128 0.234776 2 6 0 -0.594486 1.315085 -0.001175 3 1 0 1.320875 2.127599 0.412996 4 1 0 -1.114446 2.270871 -0.032456 5 6 0 -1.458861 0.116158 -0.262093 6 1 0 -2.423930 0.220675 0.271952 7 1 0 -1.709893 0.089008 -1.343428 8 6 0 -0.779252 -1.199973 0.148635 9 1 0 -1.330358 -2.059562 -0.273125 10 1 0 -0.823266 -1.311738 1.249190 11 6 0 0.683796 -1.227533 -0.313639 12 1 0 0.725697 -1.165845 -1.418153 13 1 0 1.154421 -2.188224 -0.037989 14 6 0 1.472983 -0.058224 0.296950 15 1 0 2.447897 0.044296 -0.219330 16 1 0 1.711877 -0.278625 1.358747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336964 0.000000 3 H 1.088524 2.121396 0.000000 4 H 2.121410 1.088514 2.479867 0.000000 5 C 2.499965 1.500883 3.496937 2.194115 0.000000 6 H 3.303955 2.149232 4.204737 2.451676 1.107920 7 H 3.116392 2.132849 4.052953 2.614141 1.110424 8 C 2.863082 2.526282 3.943748 3.491691 1.537130 9 H 3.915812 3.464638 5.003210 4.342487 2.179540 10 H 3.148044 2.918210 4.138308 3.816083 2.174130 11 C 2.526163 2.862961 3.491530 3.943548 2.529652 12 H 2.917414 3.147336 3.814986 4.137306 2.784295 13 H 3.464631 3.915764 4.342513 5.003131 3.491367 14 C 1.500840 2.499857 2.194179 3.496853 2.989757 15 H 2.149349 3.304329 2.451564 4.205098 3.907653 16 H 2.132879 3.115864 2.614812 4.052589 3.582813 6 7 8 9 10 6 H 0.000000 7 H 1.771055 0.000000 8 C 2.176790 2.180325 0.000000 9 H 2.586985 2.430216 1.104759 0.000000 10 H 2.421860 3.077314 1.107090 1.770261 0.000000 11 C 3.478244 2.919502 1.534590 2.179617 2.172731 12 H 3.833933 2.740864 2.172754 2.517376 3.087926 13 H 4.324749 3.885132 2.179578 2.499194 2.517202 14 C 3.906961 3.583744 2.529457 3.491284 2.784029 15 H 4.899711 4.307298 3.478232 4.324850 3.833522 16 H 4.305267 4.375547 2.918728 3.884577 2.739758 11 12 13 14 15 11 C 0.000000 12 H 1.107029 0.000000 13 H 1.104716 1.770287 0.000000 14 C 1.537180 2.174130 2.179579 0.000000 15 H 2.176809 2.422311 2.586524 1.107932 0.000000 16 H 2.180424 3.077480 2.430678 1.110432 1.770968 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 -0.667177 -1.306967 0.043901 2 6 0 0.666883 -1.307069 -0.044169 3 1 0 -1.237198 -2.233388 0.085171 4 1 0 1.236747 -2.233546 -0.086117 5 6 0 1.490546 -0.054339 -0.114141 6 1 0 2.394224 -0.158544 0.518309 7 1 0 1.858777 0.069866 -1.154342 8 6 0 0.700956 1.193747 0.311999 9 1 0 1.249560 2.107590 0.021449 10 1 0 0.616054 1.219319 1.415533 11 6 0 -0.700844 1.193711 -0.312437 12 1 0 -0.616044 1.218417 -1.415936 13 1 0 -1.249250 2.107776 -0.022378 14 6 0 -1.490435 -0.054072 0.114766 15 1 0 -2.394950 -0.157892 -0.516572 16 1 0 -1.857492 0.070338 1.155367 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7113513 4.5413873 2.5449105 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4426470944 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\YXZ_EXP_REACTANT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000063 -0.000010 -0.000327 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618504781110E-02 A.U. after 8 cycles NFock= 7 Conv=0.95D-08 -V/T= 0.9997 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 -0.000002179 0.000011402 0.000001985 2 6 -0.000010494 -0.000005287 -0.000001757 3 1 -0.000009813 -0.000006193 -0.000004051 4 1 0.000011252 0.000000991 0.000005027 5 6 0.000010254 0.000028479 0.000036032 6 1 0.000012247 -0.000008776 -0.000017055 7 1 -0.000014024 -0.000004495 -0.000022111 8 6 -0.000025628 -0.000042831 0.000028436 9 1 0.000006795 0.000016422 -0.000010983 10 1 0.000001126 0.000007577 -0.000012761 11 6 0.000006551 0.000014699 0.000015624 12 1 0.000000988 0.000001965 -0.000010100 13 1 0.000004559 0.000000537 0.000011564 14 6 0.000029427 -0.000004522 -0.000050613 15 1 -0.000024455 0.000000077 0.000012926 16 1 0.000003394 -0.000010044 0.000017835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050613 RMS 0.000016701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027535 RMS 0.000007263 Search for a local minimum. Step number 23 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 14 16 17 18 19 20 21 22 23 DE= -1.93D-07 DEPred=-1.31D-07 R= 1.47D+00 Trust test= 1.47D+00 RLast= 9.02D-03 DXMaxT set to 2.02D+00 ITU= 0 0 1 1 1 1 1 0 0 1 1 -1 1 1 1 1 1 1 1 1 ITU= 0 1 0 Eigenvalues --- 0.00120 0.00362 0.00923 0.01552 0.02028 Eigenvalues --- 0.03094 0.03297 0.03825 0.04394 0.04664 Eigenvalues --- 0.04969 0.05243 0.05566 0.07540 0.08054 Eigenvalues --- 0.08925 0.09473 0.09692 0.10804 0.11002 Eigenvalues --- 0.12229 0.15554 0.15996 0.17854 0.19171 Eigenvalues --- 0.21304 0.26470 0.28158 0.29614 0.32014 Eigenvalues --- 0.32983 0.33870 0.34115 0.34547 0.34647 Eigenvalues --- 0.34768 0.35249 0.36323 0.38312 0.39776 Eigenvalues --- 0.48033 0.61668 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-1.03881689D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.47568 -0.58063 0.04235 0.09655 -0.03395 Iteration 1 RMS(Cart)= 0.00039885 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52650 0.00000 0.00003 -0.00006 -0.00003 2.52647 R2 2.05701 -0.00001 0.00004 -0.00004 0.00000 2.05701 R3 2.83618 0.00001 -0.00003 0.00004 0.00001 2.83618 R4 2.05699 0.00000 -0.00006 0.00002 -0.00004 2.05695 R5 2.83626 0.00000 0.00002 -0.00004 -0.00003 2.83623 R6 2.09366 -0.00002 -0.00008 0.00000 -0.00008 2.09359 R7 2.09840 0.00002 -0.00001 0.00006 0.00004 2.09844 R8 2.90475 0.00001 0.00007 -0.00001 0.00006 2.90482 R9 2.08769 -0.00001 -0.00005 0.00000 -0.00004 2.08765 R10 2.09210 -0.00001 -0.00006 -0.00001 -0.00007 2.09203 R11 2.89995 0.00001 0.00000 0.00004 0.00003 2.89999 R12 2.09198 0.00001 0.00004 0.00000 0.00004 2.09202 R13 2.08761 0.00000 -0.00003 0.00004 0.00001 2.08762 R14 2.90485 -0.00001 0.00000 -0.00003 -0.00003 2.90482 R15 2.09369 -0.00003 -0.00006 -0.00002 -0.00008 2.09361 R16 2.09841 0.00002 0.00008 0.00000 0.00007 2.09849 A1 2.12346 -0.00001 -0.00005 -0.00002 -0.00008 2.12339 A2 2.15378 0.00000 0.00008 0.00000 0.00008 2.15386 A3 2.00583 0.00000 -0.00003 0.00002 -0.00001 2.00582 A4 2.12350 -0.00001 -0.00001 -0.00004 -0.00005 2.12345 A5 2.15388 0.00000 -0.00005 0.00000 -0.00005 2.15383 A6 2.00569 0.00001 0.00007 0.00004 0.00010 2.00579 A7 1.92038 0.00001 0.00004 0.00003 0.00007 1.92045 A8 1.89549 0.00000 0.00002 0.00003 0.00005 1.89553 A9 1.96372 0.00000 0.00001 0.00001 0.00001 1.96373 A10 1.84916 0.00000 0.00004 -0.00007 -0.00003 1.84913 A11 1.91463 -0.00001 -0.00004 -0.00001 -0.00005 1.91457 A12 1.91688 0.00000 -0.00006 0.00001 -0.00004 1.91684 A13 1.92159 0.00000 -0.00010 -0.00002 -0.00011 1.92148 A14 1.91186 0.00000 0.00001 -0.00002 -0.00001 1.91185 A15 1.93521 -0.00001 -0.00002 0.00000 -0.00002 1.93519 A16 1.85577 0.00000 0.00017 0.00003 0.00020 1.85596 A17 1.92476 0.00000 -0.00003 -0.00004 -0.00007 1.92469 A18 1.91298 0.00000 -0.00003 0.00005 0.00002 1.91301 A19 1.91308 0.00000 -0.00006 0.00001 -0.00005 1.91303 A20 1.92475 0.00000 -0.00004 -0.00002 -0.00006 1.92469 A21 1.93494 0.00001 0.00017 0.00004 0.00020 1.93514 A22 1.85593 0.00000 0.00004 0.00001 0.00005 1.85598 A23 1.91186 0.00000 0.00000 -0.00003 -0.00003 1.91183 A24 1.92163 -0.00001 -0.00012 -0.00001 -0.00013 1.92150 A25 1.96357 0.00000 0.00007 0.00005 0.00012 1.96369 A26 1.92057 0.00000 -0.00005 0.00001 -0.00004 1.92053 A27 1.89557 0.00000 0.00000 -0.00001 -0.00001 1.89556 A28 1.91458 0.00001 -0.00001 0.00001 0.00000 1.91459 A29 1.91695 -0.00001 -0.00004 -0.00005 -0.00009 1.91686 A30 1.84901 0.00000 0.00003 -0.00001 0.00002 1.84902 D1 0.00858 0.00000 -0.00025 0.00008 -0.00017 0.00841 D2 3.13309 0.00000 0.00001 -0.00008 -0.00007 3.13302 D3 3.13310 0.00000 -0.00019 0.00003 -0.00015 3.13295 D4 -0.02558 0.00000 0.00007 -0.00012 -0.00005 -0.02563 D5 0.27867 -0.00001 -0.00051 -0.00010 -0.00061 0.27806 D6 2.41928 0.00000 -0.00051 -0.00005 -0.00055 2.41873 D7 -1.84719 0.00000 -0.00050 -0.00006 -0.00057 -1.84776 D8 -2.87895 0.00000 -0.00045 -0.00015 -0.00060 -2.87954 D9 -0.73833 0.00000 -0.00045 -0.00009 -0.00054 -0.73887 D10 1.27837 0.00000 -0.00044 -0.00011 -0.00055 1.27782 D11 2.41788 0.00000 0.00026 0.00025 0.00051 2.41839 D12 -1.84856 0.00000 0.00034 0.00019 0.00053 -1.84803 D13 0.27725 0.00001 0.00028 0.00024 0.00051 0.27777 D14 -0.73974 0.00000 0.00050 0.00010 0.00060 -0.73914 D15 1.27700 0.00000 0.00058 0.00004 0.00062 1.27762 D16 -2.88037 0.00000 0.00052 0.00009 0.00060 -2.87976 D17 -2.90625 0.00001 -0.00004 -0.00003 -0.00008 -2.90633 D18 1.34212 0.00000 -0.00019 -0.00005 -0.00024 1.34188 D19 -0.77140 0.00000 -0.00015 -0.00010 -0.00025 -0.77165 D20 1.23307 0.00000 -0.00007 -0.00007 -0.00014 1.23293 D21 -0.80174 -0.00001 -0.00022 -0.00008 -0.00031 -0.80204 D22 -2.91526 0.00000 -0.00018 -0.00014 -0.00032 -2.91558 D23 -0.79263 0.00001 -0.00006 0.00002 -0.00004 -0.79267 D24 -2.82744 0.00000 -0.00021 0.00000 -0.00021 -2.82765 D25 1.34223 0.00001 -0.00017 -0.00005 -0.00022 1.34201 D26 -1.07695 0.00000 -0.00032 -0.00012 -0.00044 -1.07739 D27 -3.11452 0.00000 -0.00031 -0.00012 -0.00044 -3.11495 D28 1.03580 0.00000 -0.00025 -0.00012 -0.00037 1.03543 D29 1.05606 -0.00001 -0.00047 -0.00017 -0.00064 1.05542 D30 -0.98150 -0.00001 -0.00046 -0.00018 -0.00064 -0.98214 D31 -3.11438 -0.00001 -0.00040 -0.00018 -0.00057 -3.11495 D32 3.09338 0.00000 -0.00030 -0.00013 -0.00043 3.09295 D33 1.05581 0.00000 -0.00030 -0.00013 -0.00043 1.05538 D34 -1.07706 0.00000 -0.00023 -0.00013 -0.00036 -1.07742 D35 -0.77266 0.00000 0.00054 0.00022 0.00075 -0.77191 D36 -2.91664 0.00000 0.00056 0.00016 0.00072 -2.91592 D37 1.34101 0.00000 0.00056 0.00020 0.00075 1.34177 D38 1.34080 0.00000 0.00057 0.00024 0.00081 1.34161 D39 -0.80318 0.00000 0.00060 0.00018 0.00078 -0.80240 D40 -2.82871 0.00000 0.00059 0.00022 0.00081 -2.82790 D41 -2.90735 0.00000 0.00056 0.00022 0.00078 -2.90657 D42 1.23185 0.00000 0.00058 0.00017 0.00075 1.23260 D43 -0.79367 0.00000 0.00058 0.00020 0.00078 -0.79289 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001514 0.001800 YES RMS Displacement 0.000399 0.001200 YES Predicted change in Energy=-2.301671D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.337 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0885 -DE/DX = 0.0 ! ! R3 R(1,14) 1.5008 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0885 -DE/DX = 0.0 ! ! R5 R(2,5) 1.5009 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1079 -DE/DX = 0.0 ! ! R7 R(5,7) 1.1104 -DE/DX = 0.0 ! ! R8 R(5,8) 1.5371 -DE/DX = 0.0 ! ! R9 R(8,9) 1.1048 -DE/DX = 0.0 ! ! R10 R(8,10) 1.1071 -DE/DX = 0.0 ! ! R11 R(8,11) 1.5346 -DE/DX = 0.0 ! ! R12 R(11,12) 1.107 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1047 -DE/DX = 0.0 ! ! R14 R(11,14) 1.5372 -DE/DX = 0.0 ! ! R15 R(14,15) 1.1079 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1104 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.6655 -DE/DX = 0.0 ! ! A2 A(2,1,14) 123.4023 -DE/DX = 0.0 ! ! A3 A(3,1,14) 114.9257 -DE/DX = 0.0 ! ! A4 A(1,2,4) 121.6676 -DE/DX = 0.0 ! ! A5 A(1,2,5) 123.4082 -DE/DX = 0.0 ! ! A6 A(4,2,5) 114.9176 -DE/DX = 0.0 ! ! A7 A(2,5,6) 110.0294 -DE/DX = 0.0 ! ! A8 A(2,5,7) 108.6035 -DE/DX = 0.0 ! ! A9 A(2,5,8) 112.5127 -DE/DX = 0.0 ! ! A10 A(6,5,7) 105.9491 -DE/DX = 0.0 ! ! A11 A(6,5,8) 109.7 -DE/DX = 0.0 ! ! A12 A(7,5,8) 109.8294 -DE/DX = 0.0 ! ! A13 A(5,8,9) 110.0992 -DE/DX = 0.0 ! ! A14 A(5,8,10) 109.5414 -DE/DX = 0.0 ! ! A15 A(5,8,11) 110.8794 -DE/DX = 0.0 ! ! A16 A(9,8,10) 106.3277 -DE/DX = 0.0 ! ! A17 A(9,8,11) 110.2804 -DE/DX = 0.0 ! ! A18 A(10,8,11) 109.6059 -DE/DX = 0.0 ! ! A19 A(8,11,12) 109.6113 -DE/DX = 0.0 ! ! A20 A(8,11,13) 110.28 -DE/DX = 0.0 ! ! A21 A(8,11,14) 110.8639 -DE/DX = 0.0 ! ! A22 A(12,11,13) 106.3371 -DE/DX = 0.0 ! ! A23 A(12,11,14) 109.5416 -DE/DX = 0.0 ! ! A24 A(13,11,14) 110.1014 -DE/DX = 0.0 ! ! A25 A(1,14,11) 112.5042 -DE/DX = 0.0 ! ! A26 A(1,14,15) 110.0408 -DE/DX = 0.0 ! ! A27 A(1,14,16) 108.6082 -DE/DX = 0.0 ! ! A28 A(11,14,15) 109.6974 -DE/DX = 0.0 ! ! A29 A(11,14,16) 109.8333 -DE/DX = 0.0 ! ! A30 A(15,14,16) 105.9403 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.4916 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 179.5129 -DE/DX = 0.0 ! ! D3 D(14,1,2,4) 179.5133 -DE/DX = 0.0 ! ! D4 D(14,1,2,5) -1.4654 -DE/DX = 0.0 ! ! D5 D(2,1,14,11) 15.9666 -DE/DX = 0.0 ! ! D6 D(2,1,14,15) 138.6146 -DE/DX = 0.0 ! ! D7 D(2,1,14,16) -105.8365 -DE/DX = 0.0 ! ! D8 D(3,1,14,11) -164.9515 -DE/DX = 0.0 ! ! D9 D(3,1,14,15) -42.3035 -DE/DX = 0.0 ! ! D10 D(3,1,14,16) 73.2454 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) 138.5345 -DE/DX = 0.0 ! ! D12 D(1,2,5,7) -105.9149 -DE/DX = 0.0 ! ! D13 D(1,2,5,8) 15.8855 -DE/DX = 0.0 ! ! D14 D(4,2,5,6) -42.3839 -DE/DX = 0.0 ! ! D15 D(4,2,5,7) 73.1666 -DE/DX = 0.0 ! ! D16 D(4,2,5,8) -165.033 -DE/DX = 0.0 ! ! D17 D(2,5,8,9) -166.516 -DE/DX = 0.0 ! ! D18 D(2,5,8,10) 76.898 -DE/DX = 0.0 ! ! D19 D(2,5,8,11) -44.1979 -DE/DX = 0.0 ! ! D20 D(6,5,8,9) 70.6499 -DE/DX = 0.0 ! ! D21 D(6,5,8,10) -45.9361 -DE/DX = 0.0 ! ! D22 D(6,5,8,11) -167.032 -DE/DX = 0.0 ! ! D23 D(7,5,8,9) -45.4143 -DE/DX = 0.0 ! ! D24 D(7,5,8,10) -162.0003 -DE/DX = 0.0 ! ! D25 D(7,5,8,11) 76.9039 -DE/DX = 0.0 ! ! D26 D(5,8,11,12) -61.7047 -DE/DX = 0.0 ! ! D27 D(5,8,11,13) -178.4487 -DE/DX = 0.0 ! ! D28 D(5,8,11,14) 59.3468 -DE/DX = 0.0 ! ! D29 D(9,8,11,12) 60.5079 -DE/DX = 0.0 ! ! D30 D(9,8,11,13) -56.2361 -DE/DX = 0.0 ! ! D31 D(9,8,11,14) -178.4406 -DE/DX = 0.0 ! ! D32 D(10,8,11,12) 177.2374 -DE/DX = 0.0 ! ! D33 D(10,8,11,13) 60.4935 -DE/DX = 0.0 ! ! D34 D(10,8,11,14) -61.711 -DE/DX = 0.0 ! ! D35 D(8,11,14,1) -44.2704 -DE/DX = 0.0 ! ! D36 D(8,11,14,15) -167.1114 -DE/DX = 0.0 ! ! D37 D(8,11,14,16) 76.8344 -DE/DX = 0.0 ! ! D38 D(12,11,14,1) 76.8222 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -46.0188 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -162.073 -DE/DX = 0.0 ! ! D41 D(13,11,14,1) -166.5789 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 70.5801 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -45.4741 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.719241 1.238128 0.234776 2 6 0 -0.594486 1.315085 -0.001175 3 1 0 1.320875 2.127599 0.412996 4 1 0 -1.114446 2.270871 -0.032456 5 6 0 -1.458861 0.116158 -0.262093 6 1 0 -2.423930 0.220675 0.271952 7 1 0 -1.709893 0.089008 -1.343428 8 6 0 -0.779252 -1.199973 0.148635 9 1 0 -1.330358 -2.059562 -0.273125 10 1 0 -0.823266 -1.311738 1.249190 11 6 0 0.683796 -1.227533 -0.313639 12 1 0 0.725697 -1.165845 -1.418153 13 1 0 1.154421 -2.188224 -0.037989 14 6 0 1.472983 -0.058224 0.296950 15 1 0 2.447897 0.044296 -0.219330 16 1 0 1.711877 -0.278625 1.358747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336964 0.000000 3 H 1.088524 2.121396 0.000000 4 H 2.121410 1.088514 2.479867 0.000000 5 C 2.499965 1.500883 3.496937 2.194115 0.000000 6 H 3.303955 2.149232 4.204737 2.451676 1.107920 7 H 3.116392 2.132849 4.052953 2.614141 1.110424 8 C 2.863082 2.526282 3.943748 3.491691 1.537130 9 H 3.915812 3.464638 5.003210 4.342487 2.179540 10 H 3.148044 2.918210 4.138308 3.816083 2.174130 11 C 2.526163 2.862961 3.491530 3.943548 2.529652 12 H 2.917414 3.147336 3.814986 4.137306 2.784295 13 H 3.464631 3.915764 4.342513 5.003131 3.491367 14 C 1.500840 2.499857 2.194179 3.496853 2.989757 15 H 2.149349 3.304329 2.451564 4.205098 3.907653 16 H 2.132879 3.115864 2.614812 4.052589 3.582813 6 7 8 9 10 6 H 0.000000 7 H 1.771055 0.000000 8 C 2.176790 2.180325 0.000000 9 H 2.586985 2.430216 1.104759 0.000000 10 H 2.421860 3.077314 1.107090 1.770261 0.000000 11 C 3.478244 2.919502 1.534590 2.179617 2.172731 12 H 3.833933 2.740864 2.172754 2.517376 3.087926 13 H 4.324749 3.885132 2.179578 2.499194 2.517202 14 C 3.906961 3.583744 2.529457 3.491284 2.784029 15 H 4.899711 4.307298 3.478232 4.324850 3.833522 16 H 4.305267 4.375547 2.918728 3.884577 2.739758 11 12 13 14 15 11 C 0.000000 12 H 1.107029 0.000000 13 H 1.104716 1.770287 0.000000 14 C 1.537180 2.174130 2.179579 0.000000 15 H 2.176809 2.422311 2.586524 1.107932 0.000000 16 H 2.180424 3.077480 2.430678 1.110432 1.770968 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 -0.667177 -1.306967 0.043901 2 6 0 0.666883 -1.307069 -0.044169 3 1 0 -1.237198 -2.233388 0.085171 4 1 0 1.236747 -2.233546 -0.086117 5 6 0 1.490546 -0.054339 -0.114141 6 1 0 2.394224 -0.158544 0.518309 7 1 0 1.858777 0.069866 -1.154342 8 6 0 0.700956 1.193747 0.311999 9 1 0 1.249560 2.107590 0.021449 10 1 0 0.616054 1.219319 1.415533 11 6 0 -0.700844 1.193711 -0.312437 12 1 0 -0.616044 1.218417 -1.415936 13 1 0 -1.249250 2.107776 -0.022378 14 6 0 -1.490435 -0.054072 0.114766 15 1 0 -2.394950 -0.157892 -0.516572 16 1 0 -1.857492 0.070338 1.155367 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7113513 4.5413873 2.5449105 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07420 -0.94992 -0.94371 -0.78954 -0.76556 Alpha occ. eigenvalues -- -0.64370 -0.61394 -0.55262 -0.52878 -0.50812 Alpha occ. eigenvalues -- -0.48657 -0.47825 -0.47267 -0.41844 -0.41193 Alpha occ. eigenvalues -- -0.40129 -0.34560 Alpha virt. eigenvalues -- 0.05574 0.15171 0.15377 0.16945 0.17365 Alpha virt. eigenvalues -- 0.18256 0.20905 0.21340 0.21868 0.22412 Alpha virt. eigenvalues -- 0.22837 0.23395 0.23761 0.23942 0.24170 Alpha virt. eigenvalues -- 0.24414 0.24682 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07420 -0.94992 -0.94371 -0.78954 -0.76556 1 1 C 1S 0.33876 -0.20501 0.45372 -0.18031 0.25648 2 1PX 0.06330 0.16364 0.13818 -0.22769 -0.18856 3 1PY 0.09562 -0.08125 -0.05782 0.17471 -0.01232 4 1PZ -0.00418 -0.00987 -0.00670 0.01897 0.04224 5 2 C 1S 0.33875 0.20514 0.45366 -0.18051 -0.25632 6 1PX -0.06328 0.16366 -0.13823 0.22758 -0.18880 7 1PY 0.09562 0.08120 -0.05783 0.17465 0.01218 8 1PZ 0.00423 -0.00982 0.00670 -0.01875 0.04224 9 3 H 1S 0.10637 -0.10334 0.19807 -0.09718 0.18344 10 4 H 1S 0.10637 0.10341 0.19804 -0.09729 -0.18338 11 5 C 1S 0.35174 0.47044 0.01430 0.37321 -0.06248 12 1PX -0.09828 0.01246 -0.01793 0.14533 -0.01429 13 1PY 0.01021 -0.00215 -0.18625 -0.02896 0.26155 14 1PZ 0.01702 0.01383 -0.01431 -0.02710 0.08797 15 6 H 1S 0.12826 0.22266 0.00405 0.22798 -0.01985 16 7 H 1S 0.13932 0.20675 -0.00152 0.20593 -0.06230 17 8 C 1S 0.37252 0.22635 -0.36349 -0.20694 0.36631 18 1PX -0.04602 0.15034 0.06391 0.15561 0.16473 19 1PY -0.07607 -0.07423 -0.06411 -0.15980 0.05121 20 1PZ -0.04220 -0.00833 0.02668 -0.00483 0.11802 21 9 H 1S 0.13757 0.11146 -0.18052 -0.12495 0.22132 22 10 H 1S 0.15404 0.08941 -0.15306 -0.10267 0.22767 23 11 C 1S 0.37253 -0.22648 -0.36340 -0.20721 -0.36617 24 1PX 0.04601 0.15027 -0.06397 -0.15555 0.16482 25 1PY -0.07606 0.07416 -0.06414 -0.15981 -0.05106 26 1PZ 0.04225 -0.00840 -0.02668 0.00510 0.11802 27 12 H 1S 0.15405 -0.08948 -0.15300 -0.10288 -0.22760 28 13 H 1S 0.13758 -0.11152 -0.18049 -0.12509 -0.22125 29 14 C 1S 0.35177 -0.47035 0.01445 0.37336 0.06221 30 1PX 0.09829 0.01246 0.01791 -0.14535 -0.01417 31 1PY 0.01018 0.00210 -0.18625 -0.02909 -0.26145 32 1PZ -0.01710 0.01388 0.01431 0.02733 0.08799 33 15 H 1S 0.12826 -0.22263 0.00410 0.22806 0.01966 34 16 H 1S 0.13935 -0.20668 -0.00146 0.20603 0.06215 6 7 8 9 10 O O O O O Eigenvalues -- -0.64370 -0.61394 -0.55262 -0.52878 -0.50812 1 1 C 1S -0.25457 -0.01576 0.14192 0.00091 0.00377 2 1PX 0.17429 0.18384 -0.06948 -0.06686 -0.46466 3 1PY 0.09994 0.36175 -0.11034 0.01688 0.04186 4 1PZ 0.06529 -0.01094 0.15669 0.08726 0.01322 5 2 C 1S 0.25460 -0.01575 -0.14192 0.00045 0.00378 6 1PX 0.17410 -0.18376 -0.06972 0.06666 0.46468 7 1PY -0.10007 0.36177 0.11019 0.01727 0.04168 8 1PZ 0.06520 0.01116 0.15703 -0.08680 -0.01312 9 3 H 1S -0.23662 -0.27343 0.17096 0.01800 0.16183 10 4 H 1S 0.23660 -0.27342 -0.17104 0.01745 0.16191 11 5 C 1S -0.16414 -0.00407 0.11724 0.00872 -0.02505 12 1PX -0.11784 -0.31384 0.20619 -0.04324 -0.11100 13 1PY -0.16422 -0.00016 -0.06500 -0.06024 -0.30152 14 1PZ 0.19065 0.01225 0.25392 -0.44341 0.10586 15 6 H 1S -0.05868 -0.16955 0.28195 -0.20068 -0.01245 16 7 H 1S -0.22961 -0.08186 -0.06727 0.28334 -0.13608 17 8 C 1S 0.13318 -0.01387 -0.12673 -0.00869 0.04568 18 1PX -0.06093 -0.12892 -0.14888 -0.20612 -0.30952 19 1PY 0.05481 -0.26614 -0.16450 0.14164 -0.02838 20 1PZ 0.29137 -0.03629 0.23921 -0.26201 0.05538 21 9 H 1S 0.02322 -0.19016 -0.25644 0.05706 -0.11954 22 10 H 1S 0.25359 -0.03055 0.11190 -0.17172 0.07838 23 11 C 1S -0.13319 -0.01385 0.12673 -0.00833 0.04561 24 1PX -0.06073 0.12893 -0.14918 0.20586 0.30953 25 1PY -0.05455 -0.26613 0.16449 0.14224 -0.02866 26 1PZ 0.29153 0.03631 0.23850 0.26234 -0.05538 27 12 H 1S -0.25366 -0.03042 -0.11150 -0.17189 0.07834 28 13 H 1S -0.02323 -0.19018 0.25635 0.05772 -0.11970 29 14 C 1S 0.16407 -0.00411 -0.11728 0.00840 -0.02498 30 1PX -0.11764 0.31393 0.20616 0.04415 0.11096 31 1PY 0.16433 -0.00025 0.06499 -0.06011 -0.30151 32 1PZ 0.19094 -0.01229 0.25257 0.44393 -0.10587 33 15 H 1S 0.05865 -0.16976 -0.28132 -0.20131 -0.01261 34 16 H 1S 0.22970 -0.08171 0.06660 0.28345 -0.13602 11 12 13 14 15 O O O O O Eigenvalues -- -0.48657 -0.47825 -0.47267 -0.41844 -0.41193 1 1 C 1S 0.07096 -0.03508 0.04203 0.00507 0.02503 2 1PX 0.04355 0.03542 -0.00514 -0.11813 -0.23174 3 1PY 0.33681 0.07227 0.28152 0.00772 0.03107 4 1PZ -0.00776 0.26866 -0.01279 0.06568 -0.00263 5 2 C 1S 0.07111 0.03476 -0.04211 0.00508 0.02503 6 1PX -0.04333 0.03537 -0.00532 0.11811 0.23173 7 1PY 0.33636 -0.07385 -0.28176 0.00734 0.03037 8 1PZ 0.00907 0.26856 -0.01295 -0.06580 0.00288 9 3 H 1S -0.19580 -0.07581 -0.16581 0.05335 0.10134 10 4 H 1S -0.19538 0.07650 0.16588 0.05366 0.10182 11 5 C 1S -0.01587 -0.01618 -0.09653 -0.01736 0.03026 12 1PX 0.04398 -0.01690 0.45969 -0.16602 -0.29141 13 1PY -0.32307 0.09656 -0.00608 0.00912 0.07719 14 1PZ 0.03225 0.35512 -0.04695 -0.24075 0.11458 15 6 H 1S 0.05400 0.12829 0.21958 -0.23893 -0.13752 16 7 H 1S -0.04784 -0.25463 0.09812 0.14011 -0.15123 17 8 C 1S -0.06605 -0.01022 -0.04034 -0.03226 0.00502 18 1PX 0.09579 0.15571 -0.00777 0.27618 0.36256 19 1PY 0.39107 -0.03305 0.28851 -0.04237 -0.00656 20 1PZ 0.08515 -0.31747 0.03340 0.39027 -0.24456 21 9 H 1S 0.23276 0.09758 0.15595 -0.01672 0.20796 22 10 H 1S 0.02882 -0.24706 0.00968 0.29090 -0.23053 23 11 C 1S -0.06604 0.01048 0.04032 -0.03225 0.00500 24 1PX -0.09517 0.15617 -0.00793 -0.27626 -0.36247 25 1PY 0.39092 0.03158 -0.28868 -0.04176 -0.00583 26 1PZ -0.08652 -0.31743 0.03341 -0.39005 0.24455 27 12 H 1S 0.02963 0.24715 -0.00953 0.29076 -0.23048 28 13 H 1S 0.23225 -0.09843 -0.15607 -0.01611 0.20829 29 14 C 1S -0.01573 0.01621 0.09654 -0.01741 0.03032 30 1PX -0.04398 -0.01681 0.45959 0.16609 0.29146 31 1PY -0.32343 -0.09541 0.00624 0.00841 0.07647 32 1PZ -0.03108 0.35536 -0.04713 0.24068 -0.11459 33 15 H 1S 0.05352 -0.12825 -0.21975 -0.23881 -0.13772 34 16 H 1S -0.04707 0.25495 -0.09783 0.14019 -0.15106 16 17 18 19 20 O O V V V Eigenvalues -- -0.40129 -0.34560 0.05574 0.15171 0.15377 1 1 C 1S -0.00561 -0.00023 0.00088 0.09777 -0.01360 2 1PX 0.02640 0.04001 -0.04921 -0.10075 0.11306 3 1PY -0.33267 0.00740 0.00037 0.27045 -0.02715 4 1PZ 0.03183 0.62643 -0.68990 0.03740 0.00031 5 2 C 1S 0.00565 0.00024 0.00089 0.09797 0.01275 6 1PX 0.02699 0.03997 0.04921 0.10183 0.11217 7 1PY 0.33268 -0.00785 -0.00013 0.27079 0.02468 8 1PZ 0.03202 0.62642 0.68991 -0.03716 0.00052 9 3 H 1S 0.24179 -0.00389 0.00199 0.15921 0.07799 10 4 H 1S -0.24155 0.00386 0.00198 0.15850 -0.07947 11 5 C 1S 0.00213 -0.00040 0.00799 0.01805 -0.11428 12 1PX -0.00763 -0.01545 -0.00961 -0.01558 0.23316 13 1PY -0.38128 0.00604 0.01531 0.47090 -0.17911 14 1PZ 0.03431 -0.21401 -0.01017 0.06396 -0.06456 15 6 H 1S 0.04305 -0.13326 -0.08205 0.01006 -0.13893 16 7 H 1S -0.06510 0.18917 0.11210 -0.00765 -0.03375 17 8 C 1S -0.01661 -0.00363 -0.02051 -0.11145 -0.05597 18 1PX -0.00443 -0.04033 -0.01794 -0.12856 0.54932 19 1PY 0.33756 0.03774 0.03023 0.30728 -0.19421 20 1PZ -0.04186 0.04005 0.01114 0.08432 0.09570 21 9 H 1S 0.24268 0.00099 -0.00177 -0.14647 -0.07927 22 10 H 1S -0.03866 0.04048 0.00444 -0.00863 -0.00163 23 11 C 1S 0.01653 0.00373 -0.02059 -0.11081 0.05702 24 1PX -0.00562 -0.04036 0.01806 0.13372 0.54814 25 1PY -0.33765 -0.03794 0.03039 0.30888 0.19127 26 1PZ -0.04195 0.04002 -0.01121 -0.08354 0.09629 27 12 H 1S 0.03883 -0.04039 0.00442 -0.00853 0.00170 28 13 H 1S -0.24234 -0.00112 -0.00172 -0.14573 0.08065 29 14 C 1S -0.00211 0.00038 0.00803 0.01909 0.11409 30 1PX -0.00676 -0.01557 0.00966 0.01781 0.23291 31 1PY 0.38147 -0.00597 0.01534 0.47238 0.17469 32 1PZ 0.03456 -0.21398 0.01012 -0.06454 -0.06414 33 15 H 1S -0.04366 0.13313 -0.08194 0.01139 0.13888 34 16 H 1S 0.06516 -0.18921 0.11216 -0.00740 0.03362 21 22 23 24 25 V V V V V Eigenvalues -- 0.16945 0.17365 0.18256 0.20905 0.21340 1 1 C 1S 0.17010 0.16472 0.10556 -0.05472 -0.03589 2 1PX -0.17939 -0.12886 -0.29046 -0.17647 0.01807 3 1PY 0.22437 0.28762 0.15666 -0.03112 -0.01925 4 1PZ 0.02136 -0.02388 0.00933 0.03858 -0.08701 5 2 C 1S -0.17064 0.16414 -0.10553 0.05499 -0.03636 6 1PX -0.17988 0.12829 -0.29047 -0.17628 -0.01741 7 1PY -0.22527 0.28682 -0.15659 0.03080 -0.01964 8 1PZ 0.02101 0.02410 0.00929 0.03873 0.08688 9 3 H 1S -0.05060 0.05792 -0.13511 -0.07821 0.02241 10 4 H 1S 0.05044 0.05809 0.13511 0.07764 0.02216 11 5 C 1S -0.01100 -0.25470 0.14200 0.01924 0.01398 12 1PX -0.04434 0.40709 -0.26199 -0.17422 -0.15906 13 1PY -0.43475 0.04288 -0.12527 0.05006 0.01453 14 1PZ -0.08154 -0.14250 0.14914 -0.26796 -0.38539 15 6 H 1S 0.07374 -0.06480 -0.00770 0.29040 0.34303 16 7 H 1S -0.00839 -0.10251 0.16307 -0.22880 -0.33396 17 8 C 1S 0.20411 0.12905 -0.19094 -0.10849 -0.02820 18 1PX -0.07845 0.12089 0.18680 0.21468 0.07790 19 1PY -0.25342 -0.23982 0.08552 0.21070 0.07323 20 1PZ -0.23621 -0.11109 0.29516 -0.10302 -0.15194 21 9 H 1S 0.03363 0.01106 0.09421 -0.23225 -0.12301 22 10 H 1S 0.11200 0.04009 -0.18321 0.22356 0.18728 23 11 C 1S -0.20463 0.12823 0.19095 0.10865 -0.02833 24 1PX -0.07799 -0.12139 0.18680 0.21411 -0.07827 25 1PY 0.25426 -0.23883 -0.08548 -0.21022 0.07331 26 1PZ -0.23675 0.11037 0.29516 -0.10196 0.15192 27 12 H 1S -0.11202 0.03973 0.18318 -0.22268 0.18748 28 13 H 1S -0.03374 0.01093 -0.09411 0.23112 -0.12313 29 14 C 1S 0.01187 -0.25468 -0.14204 -0.01903 0.01380 30 1PX -0.04281 -0.40703 -0.26187 -0.17448 0.15968 31 1PY 0.43479 0.04450 0.12530 -0.05003 0.01460 32 1PZ -0.08202 0.14267 0.14943 -0.26723 0.38613 33 15 H 1S -0.07344 -0.06505 0.00760 -0.29016 0.34387 34 16 H 1S 0.00875 -0.10245 -0.16306 0.22816 -0.33468 26 27 28 29 30 V V V V V Eigenvalues -- 0.21868 0.22412 0.22837 0.23395 0.23761 1 1 C 1S -0.14897 0.04770 0.43909 -0.23777 0.07814 2 1PX 0.10254 -0.01368 0.26842 0.19636 0.32245 3 1PY 0.15985 0.02587 -0.01172 0.16093 0.32302 4 1PZ -0.02441 -0.02531 -0.01020 0.01096 -0.01672 5 2 C 1S -0.14882 -0.04764 -0.43902 -0.23789 -0.07857 6 1PX -0.10300 -0.01366 0.26846 -0.19623 0.32197 7 1PY 0.15991 -0.02594 0.01169 0.16117 -0.32283 8 1PZ 0.02459 -0.02549 -0.01022 -0.01084 -0.01691 9 3 H 1S 0.28693 -0.02406 -0.21018 0.36683 0.32598 10 4 H 1S 0.28712 0.02394 0.21013 0.36701 -0.32533 11 5 C 1S -0.12633 0.04643 0.28320 -0.06841 -0.03426 12 1PX -0.11457 0.02579 0.01738 -0.02591 -0.19922 13 1PY 0.02100 -0.04437 -0.01976 -0.15816 -0.03658 14 1PZ -0.08091 0.31929 -0.08114 0.14695 -0.01513 15 6 H 1S 0.21507 -0.23450 -0.16087 -0.03323 0.16088 16 7 H 1S 0.03817 0.25067 -0.25793 0.18186 0.06359 17 8 C 1S -0.12872 -0.01845 -0.05147 0.03201 0.14536 18 1PX -0.14925 0.07376 -0.01651 0.13678 0.04000 19 1PY -0.21166 0.23769 0.08430 0.07554 0.14683 20 1PZ 0.18843 -0.25287 0.02725 -0.23778 0.06371 21 9 H 1S 0.37382 -0.27166 -0.00157 -0.19402 -0.19184 22 10 H 1S -0.12384 0.26857 0.01003 0.19513 -0.14812 23 11 C 1S -0.12842 0.01864 0.05146 0.03230 -0.14498 24 1PX 0.14977 0.07338 -0.01638 -0.13680 0.03993 25 1PY -0.21262 -0.23757 -0.08437 0.07619 -0.14667 26 1PZ -0.18901 -0.25224 0.02705 0.23805 0.06342 27 12 H 1S -0.12486 -0.26825 -0.01030 0.19526 0.14759 28 13 H 1S 0.37475 0.27105 0.00177 -0.19466 0.19163 29 14 C 1S -0.12635 -0.04637 -0.28319 -0.06842 0.03476 30 1PX 0.11431 0.02583 0.01722 0.02581 -0.19960 31 1PY 0.02089 0.04418 0.01981 -0.15826 0.03641 32 1PZ 0.08067 0.31846 -0.08129 -0.14725 -0.01500 33 15 H 1S 0.21474 0.23373 0.16075 -0.03326 -0.16150 34 16 H 1S 0.03819 -0.25009 0.25799 0.18214 -0.06386 31 32 33 34 V V V V Eigenvalues -- 0.23942 0.24170 0.24414 0.24682 1 1 C 1S -0.14759 0.06205 0.05035 0.23627 2 1PX 0.14420 -0.09661 -0.04275 0.23023 3 1PY 0.02886 -0.23136 -0.03718 -0.20084 4 1PZ -0.02343 0.01031 0.02339 -0.01855 5 2 C 1S -0.14738 -0.06226 0.04952 -0.23633 6 1PX -0.14499 -0.09672 0.04325 0.23020 7 1PY 0.02955 0.23154 -0.03614 0.20085 8 1PZ 0.02348 0.01054 -0.02341 -0.01832 9 3 H 1S 0.18865 -0.24405 -0.07435 -0.18763 10 4 H 1S 0.18935 0.24436 -0.07333 0.18771 11 5 C 1S 0.37889 -0.10810 0.06941 -0.30937 12 1PX 0.18830 0.06555 0.03310 -0.17653 13 1PY -0.04347 -0.05321 0.08479 0.02555 14 1PZ -0.09211 -0.01190 0.09192 0.05251 15 6 H 1S -0.30974 0.03124 -0.10527 0.25755 16 7 H 1S -0.34417 0.04511 -0.00472 0.25742 17 8 C 1S -0.00648 0.38539 -0.36084 -0.11603 18 1PX -0.05973 0.00761 -0.12232 0.05386 19 1PY 0.01811 0.10909 -0.09226 -0.10917 20 1PZ 0.08623 0.07722 -0.25033 -0.03880 21 9 H 1S 0.04511 -0.29796 0.25430 0.10298 22 10 H 1S -0.05703 -0.31287 0.41587 0.10808 23 11 C 1S -0.00662 -0.38393 -0.36234 0.11676 24 1PX 0.05962 0.00699 0.12244 0.05367 25 1PY 0.01809 -0.10863 -0.09238 0.10929 26 1PZ -0.08640 0.07643 0.25079 -0.03947 27 12 H 1S -0.05710 0.31134 0.41723 -0.10897 28 13 H 1S 0.04517 0.29682 0.25537 -0.10344 29 14 C 1S 0.37882 0.10748 0.07048 0.30938 30 1PX -0.18782 0.06592 -0.03341 -0.17654 31 1PY -0.04338 0.05280 0.08494 -0.02562 32 1PZ 0.09231 -0.01164 -0.09186 0.05293 33 15 H 1S -0.30946 -0.03047 -0.10603 -0.25749 34 16 H 1S -0.34401 -0.04477 -0.00546 -0.25758 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10973 2 1PX -0.04117 0.99958 3 1PY -0.04519 0.03500 1.02898 4 1PZ 0.00066 -0.00118 -0.00287 1.01836 5 2 C 1S 0.32666 0.50997 0.02047 -0.03233 1.10974 6 1PX -0.50994 -0.59492 -0.00836 0.10656 0.04115 7 1PY 0.02055 0.00844 0.13179 -0.00184 -0.04519 8 1PZ 0.03235 0.10657 0.00122 0.96760 -0.00068 9 3 H 1S 0.56867 -0.41796 -0.68296 0.02992 -0.01954 10 4 H 1S -0.01954 -0.01720 -0.00671 0.00171 0.56867 11 5 C 1S 0.00064 -0.00822 -0.00951 0.00392 0.23077 12 1PX 0.00968 0.02026 -0.00430 -0.01092 -0.28241 13 1PY 0.00127 0.02486 0.01302 0.00430 -0.39315 14 1PZ 0.00111 -0.00461 -0.00012 -0.07086 0.03073 15 6 H 1S 0.02907 0.03366 -0.00072 -0.08190 -0.00583 16 7 H 1S 0.01571 0.02786 -0.00029 0.10738 -0.00016 17 8 C 1S -0.02269 -0.00741 -0.01463 -0.01525 -0.00004 18 1PX 0.00670 -0.02198 0.01603 -0.01363 0.00662 19 1PY 0.01596 0.01601 0.00094 0.01866 0.00627 20 1PZ 0.01129 0.00228 0.01015 0.00681 -0.00627 21 9 H 1S 0.00967 0.00075 0.00545 0.00489 0.03628 22 10 H 1S 0.00057 0.00332 0.00144 0.00952 -0.00161 23 11 C 1S -0.00005 -0.00430 -0.00578 -0.00311 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0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.99957 7 1PY 0.00000 1.02899 8 1PZ 0.00000 0.00000 1.01836 9 3 H 1S 0.00000 0.00000 0.00000 0.86797 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.86797 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 C 1S 1.08177 12 1PX 0.00000 1.05372 13 1PY 0.00000 0.00000 0.98993 14 1PZ 0.00000 0.00000 0.00000 1.13076 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.86745 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86095 17 8 C 1S 0.00000 1.08548 18 1PX 0.00000 0.00000 1.00759 19 1PY 0.00000 0.00000 0.00000 1.03962 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.11259 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.87796 22 10 H 1S 0.00000 0.86756 23 11 C 1S 0.00000 0.00000 1.08548 24 1PX 0.00000 0.00000 0.00000 1.00756 25 1PY 0.00000 0.00000 0.00000 0.00000 1.03967 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11254 27 12 H 1S 0.00000 0.86754 28 13 H 1S 0.00000 0.00000 0.87796 29 14 C 1S 0.00000 0.00000 0.00000 1.08177 30 1PX 0.00000 0.00000 0.00000 0.00000 1.05375 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 0.98994 32 1PZ 0.00000 1.13073 33 15 H 1S 0.00000 0.00000 0.86747 34 16 H 1S 0.00000 0.00000 0.00000 0.86094 Gross orbital populations: 1 1 1 C 1S 1.10973 2 1PX 0.99958 3 1PY 1.02898 4 1PZ 1.01836 5 2 C 1S 1.10974 6 1PX 0.99957 7 1PY 1.02899 8 1PZ 1.01836 9 3 H 1S 0.86797 10 4 H 1S 0.86797 11 5 C 1S 1.08177 12 1PX 1.05372 13 1PY 0.98993 14 1PZ 1.13076 15 6 H 1S 0.86745 16 7 H 1S 0.86095 17 8 C 1S 1.08548 18 1PX 1.00759 19 1PY 1.03962 20 1PZ 1.11259 21 9 H 1S 0.87796 22 10 H 1S 0.86756 23 11 C 1S 1.08548 24 1PX 1.00756 25 1PY 1.03967 26 1PZ 1.11254 27 12 H 1S 0.86754 28 13 H 1S 0.87796 29 14 C 1S 1.08177 30 1PX 1.05375 31 1PY 0.98994 32 1PZ 1.13073 33 15 H 1S 0.86747 34 16 H 1S 0.86094 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156645 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.156652 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.867968 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.867975 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.256184 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867453 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.860948 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.245284 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.877963 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867561 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.245258 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867545 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.877964 0.000000 0.000000 0.000000 14 C 0.000000 4.256193 0.000000 0.000000 15 H 0.000000 0.000000 0.867471 0.000000 16 H 0.000000 0.000000 0.000000 0.860936 Mulliken charges: 1 1 C -0.156645 2 C -0.156652 3 H 0.132032 4 H 0.132025 5 C -0.256184 6 H 0.132547 7 H 0.139052 8 C -0.245284 9 H 0.122037 10 H 0.132439 11 C -0.245258 12 H 0.132455 13 H 0.122036 14 C -0.256193 15 H 0.132529 16 H 0.139064 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024613 2 C -0.024627 5 C 0.015415 8 C 0.009192 11 C 0.009233 14 C 0.015400 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= 0.3716 Z= 0.0004 Tot= 0.3716 N-N= 1.464426470944D+02 E-N=-2.509602619270D+02 KE=-2.116773481835D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074199 -1.102637 2 O -0.949915 -0.977647 3 O -0.943711 -0.961570 4 O -0.789539 -0.799997 5 O -0.765561 -0.783402 6 O -0.643696 -0.666782 7 O -0.613942 -0.609348 8 O -0.552623 -0.577828 9 O -0.528775 -0.535123 10 O -0.508124 -0.473806 11 O -0.486570 -0.479514 12 O -0.478254 -0.493917 13 O -0.472666 -0.473794 14 O -0.418438 -0.440399 15 O -0.411929 -0.427093 16 O -0.401290 -0.410100 17 O -0.345601 -0.370910 18 V 0.055737 -0.251852 19 V 0.151705 -0.185182 20 V 0.153765 -0.180232 21 V 0.169451 -0.180540 22 V 0.173649 -0.189193 23 V 0.182561 -0.194488 24 V 0.209053 -0.223852 25 V 0.213402 -0.229216 26 V 0.218684 -0.234948 27 V 0.224118 -0.217971 28 V 0.228368 -0.225525 29 V 0.233950 -0.211890 30 V 0.237613 -0.187421 31 V 0.239424 -0.235708 32 V 0.241698 -0.235153 33 V 0.244139 -0.229691 34 V 0.246816 -0.202502 Total kinetic energy from orbitals=-2.116773481835D+01 1|1| IMPERIAL COLLEGE-CHWS-265|FOpt|RPM6|ZDO|C6H10|XY3513|26-Jan-2018| 0||# opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine po p=full||Title Card Required||0,1|C,0.7192412788,1.2381277149,0.2347762 066|C,-0.5944857082,1.3150854907,-0.0011746723|H,1.3208748779,2.127598 5933,0.4129957643|H,-1.1144458314,2.2708710174,-0.0324558514|C,-1.4588 607483,0.1161583646,-0.2620928766|H,-2.4239300087,0.2206747667,0.27195 15574|H,-1.7098928792,0.0890075582,-1.3434282723|C,-0.7792519726,-1.19 99729792,0.1486349683|H,-1.3303580175,-2.0595623617,-0.273124903|H,-0. 8232663063,-1.3117377583,1.2491895984|C,0.6837957492,-1.227533452,-0.3 136388179|H,0.7256969725,-1.1658453153,-1.4181527913|H,1.1544213022,-2 .1882239019,-0.0379888053|C,1.4729832005,-0.0582236955,0.2969501373|H, 2.4478973594,0.0442956008,-0.2193296965|H,1.7118769217,-0.2786251026,1 .3587465845||Version=EM64W-G09RevD.01|State=1-A|HF=-0.006185|RMSD=9.51 5e-009|RMSF=1.670e-005|Dipole=-0.0065446,-0.1456107,-0.0115107|PG=C01 [X(C6H10)]||@ I FIND THAT THE THREE TRULY GREAT TIMES FOR THINKING THOUGHTS ARE WHEN I AM STANDING IN THE SHOWER, SITTING ON THE JOHN, OR WALKING. -- COLIN FLETCHER Job cpu time: 0 days 0 hours 1 minutes 2.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 26 14:55:57 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\YXZ_EXP_REACTANT.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7192412788,1.2381277149,0.2347762066 C,0,-0.5944857082,1.3150854907,-0.0011746723 H,0,1.3208748779,2.1275985933,0.4129957643 H,0,-1.1144458314,2.2708710174,-0.0324558514 C,0,-1.4588607483,0.1161583646,-0.2620928766 H,0,-2.4239300087,0.2206747667,0.2719515574 H,0,-1.7098928792,0.0890075582,-1.3434282723 C,0,-0.7792519726,-1.1999729792,0.1486349683 H,0,-1.3303580175,-2.0595623617,-0.273124903 H,0,-0.8232663063,-1.3117377583,1.2491895984 C,0,0.6837957492,-1.227533452,-0.3136388179 H,0,0.7256969725,-1.1658453153,-1.4181527913 H,0,1.1544213022,-2.1882239019,-0.0379888053 C,0,1.4729832005,-0.0582236955,0.2969501373 H,0,2.4478973594,0.0442956008,-0.2193296965 H,0,1.7118769217,-0.2786251026,1.3587465845 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.337 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0885 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.5008 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0885 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.5009 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.1079 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.1104 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.5371 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.1048 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.1071 calculate D2E/DX2 analytically ! ! R11 R(8,11) 1.5346 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.107 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.1047 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.5372 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.1079 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.1104 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.6655 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 123.4023 calculate D2E/DX2 analytically ! ! A3 A(3,1,14) 114.9257 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 121.6676 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 123.4082 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 114.9176 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 110.0294 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 108.6035 calculate D2E/DX2 analytically ! ! A9 A(2,5,8) 112.5127 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 105.9491 calculate D2E/DX2 analytically ! ! A11 A(6,5,8) 109.7 calculate D2E/DX2 analytically ! ! A12 A(7,5,8) 109.8294 calculate D2E/DX2 analytically ! ! A13 A(5,8,9) 110.0992 calculate D2E/DX2 analytically ! ! A14 A(5,8,10) 109.5414 calculate D2E/DX2 analytically ! ! A15 A(5,8,11) 110.8794 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 106.3277 calculate D2E/DX2 analytically ! ! A17 A(9,8,11) 110.2804 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 109.6059 calculate D2E/DX2 analytically ! ! A19 A(8,11,12) 109.6113 calculate D2E/DX2 analytically ! ! A20 A(8,11,13) 110.28 calculate D2E/DX2 analytically ! ! A21 A(8,11,14) 110.8639 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 106.3371 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 109.5416 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 110.1014 calculate D2E/DX2 analytically ! ! A25 A(1,14,11) 112.5042 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 110.0408 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 108.6082 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 109.6974 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 109.8333 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 105.9403 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.4916 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) 179.5129 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,4) 179.5133 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,5) -1.4654 calculate D2E/DX2 analytically ! ! D5 D(2,1,14,11) 15.9666 calculate D2E/DX2 analytically ! ! D6 D(2,1,14,15) 138.6146 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,16) -105.8365 calculate D2E/DX2 analytically ! ! D8 D(3,1,14,11) -164.9515 calculate D2E/DX2 analytically ! ! D9 D(3,1,14,15) -42.3035 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,16) 73.2454 calculate D2E/DX2 analytically ! ! D11 D(1,2,5,6) 138.5345 calculate D2E/DX2 analytically ! ! D12 D(1,2,5,7) -105.9149 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,8) 15.8855 calculate D2E/DX2 analytically ! ! D14 D(4,2,5,6) -42.3839 calculate D2E/DX2 analytically ! ! D15 D(4,2,5,7) 73.1666 calculate D2E/DX2 analytically ! ! D16 D(4,2,5,8) -165.033 calculate D2E/DX2 analytically ! ! D17 D(2,5,8,9) -166.516 calculate D2E/DX2 analytically ! ! D18 D(2,5,8,10) 76.898 calculate D2E/DX2 analytically ! ! D19 D(2,5,8,11) -44.1979 calculate D2E/DX2 analytically ! ! D20 D(6,5,8,9) 70.6499 calculate D2E/DX2 analytically ! ! D21 D(6,5,8,10) -45.9361 calculate D2E/DX2 analytically ! ! D22 D(6,5,8,11) -167.032 calculate D2E/DX2 analytically ! ! D23 D(7,5,8,9) -45.4143 calculate D2E/DX2 analytically ! ! D24 D(7,5,8,10) -162.0003 calculate D2E/DX2 analytically ! ! D25 D(7,5,8,11) 76.9039 calculate D2E/DX2 analytically ! ! D26 D(5,8,11,12) -61.7047 calculate D2E/DX2 analytically ! ! D27 D(5,8,11,13) -178.4487 calculate D2E/DX2 analytically ! ! D28 D(5,8,11,14) 59.3468 calculate D2E/DX2 analytically ! ! D29 D(9,8,11,12) 60.5079 calculate D2E/DX2 analytically ! ! D30 D(9,8,11,13) -56.2361 calculate D2E/DX2 analytically ! ! D31 D(9,8,11,14) -178.4406 calculate D2E/DX2 analytically ! ! D32 D(10,8,11,12) 177.2374 calculate D2E/DX2 analytically ! ! D33 D(10,8,11,13) 60.4935 calculate D2E/DX2 analytically ! ! D34 D(10,8,11,14) -61.711 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,1) -44.2704 calculate D2E/DX2 analytically ! ! D36 D(8,11,14,15) -167.1114 calculate D2E/DX2 analytically ! ! D37 D(8,11,14,16) 76.8344 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,1) 76.8222 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) -46.0188 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) -162.073 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,1) -166.5789 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 70.5801 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) -45.4741 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 0.719241 1.238128 0.234776 2 6 0 -0.594486 1.315085 -0.001175 3 1 0 1.320875 2.127599 0.412996 4 1 0 -1.114446 2.270871 -0.032456 5 6 0 -1.458861 0.116158 -0.262093 6 1 0 -2.423930 0.220675 0.271952 7 1 0 -1.709893 0.089008 -1.343428 8 6 0 -0.779252 -1.199973 0.148635 9 1 0 -1.330358 -2.059562 -0.273125 10 1 0 -0.823266 -1.311738 1.249190 11 6 0 0.683796 -1.227533 -0.313639 12 1 0 0.725697 -1.165845 -1.418153 13 1 0 1.154421 -2.188224 -0.037989 14 6 0 1.472983 -0.058224 0.296950 15 1 0 2.447897 0.044296 -0.219330 16 1 0 1.711877 -0.278625 1.358747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336964 0.000000 3 H 1.088524 2.121396 0.000000 4 H 2.121410 1.088514 2.479867 0.000000 5 C 2.499965 1.500883 3.496937 2.194115 0.000000 6 H 3.303955 2.149232 4.204737 2.451676 1.107920 7 H 3.116392 2.132849 4.052953 2.614141 1.110424 8 C 2.863082 2.526282 3.943748 3.491691 1.537130 9 H 3.915812 3.464638 5.003210 4.342487 2.179540 10 H 3.148044 2.918210 4.138308 3.816083 2.174130 11 C 2.526163 2.862961 3.491530 3.943548 2.529652 12 H 2.917414 3.147336 3.814986 4.137306 2.784295 13 H 3.464631 3.915764 4.342513 5.003131 3.491367 14 C 1.500840 2.499857 2.194179 3.496853 2.989757 15 H 2.149349 3.304329 2.451564 4.205098 3.907653 16 H 2.132879 3.115864 2.614812 4.052589 3.582813 6 7 8 9 10 6 H 0.000000 7 H 1.771055 0.000000 8 C 2.176790 2.180325 0.000000 9 H 2.586985 2.430216 1.104759 0.000000 10 H 2.421860 3.077314 1.107090 1.770261 0.000000 11 C 3.478244 2.919502 1.534590 2.179617 2.172731 12 H 3.833933 2.740864 2.172754 2.517376 3.087926 13 H 4.324749 3.885132 2.179578 2.499194 2.517202 14 C 3.906961 3.583744 2.529457 3.491284 2.784029 15 H 4.899711 4.307298 3.478232 4.324850 3.833522 16 H 4.305267 4.375547 2.918728 3.884577 2.739758 11 12 13 14 15 11 C 0.000000 12 H 1.107029 0.000000 13 H 1.104716 1.770287 0.000000 14 C 1.537180 2.174130 2.179579 0.000000 15 H 2.176809 2.422311 2.586524 1.107932 0.000000 16 H 2.180424 3.077480 2.430678 1.110432 1.770968 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 -0.667177 -1.306967 0.043901 2 6 0 0.666883 -1.307069 -0.044169 3 1 0 -1.237198 -2.233388 0.085171 4 1 0 1.236747 -2.233546 -0.086117 5 6 0 1.490546 -0.054339 -0.114141 6 1 0 2.394224 -0.158544 0.518309 7 1 0 1.858777 0.069866 -1.154342 8 6 0 0.700956 1.193747 0.311999 9 1 0 1.249560 2.107590 0.021449 10 1 0 0.616054 1.219319 1.415533 11 6 0 -0.700844 1.193711 -0.312437 12 1 0 -0.616044 1.218417 -1.415936 13 1 0 -1.249250 2.107776 -0.022378 14 6 0 -1.490435 -0.054072 0.114766 15 1 0 -2.394950 -0.157892 -0.516572 16 1 0 -1.857492 0.070338 1.155367 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7113513 4.5413873 2.5449105 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.260782488129 -2.469809187238 0.082960498680 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.260226603638 -2.470002850457 -0.083467851495 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H3 Shell 3 S 6 bf 9 - 9 -2.337965275042 -4.220492305250 0.160948941512 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H4 Shell 4 S 6 bf 10 - 10 2.337112455630 -4.220790097313 -0.162736706134 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 11 - 14 2.816723557057 -0.102686177687 -0.215694453457 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 15 - 15 4.524428419623 -0.299604962229 0.979461831028 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 16 - 16 3.512579122454 0.132027505833 -2.181390829008 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 1.324615329869 2.255855556788 0.589593515866 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 2.361325654920 3.982767313168 0.040532727661 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 1.164174041612 2.304178689580 2.674970213770 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 -1.324403424887 2.255787295968 -0.590420613950 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 -1.164153843316 2.302474366138 -2.675732134823 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 -2.360740451545 3.983118952832 -0.042287901014 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 -2.816514477267 -0.102182196709 0.216876521918 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 -4.525799449312 -0.298373453666 -0.976178927363 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 -3.510151276710 0.132919346914 2.183327078995 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4426470944 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xy3513\Desktop\fuck\YXZ_EXP_REACTANT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618504781067E-02 A.U. after 2 cycles NFock= 1 Conv=0.16D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=2.68D-01 Max=3.40D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.61D-02 Max=1.87D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=7.25D-03 Max=5.60D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.36D-04 Max=4.58D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.06D-04 Max=5.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.71D-05 Max=8.41D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.22D-06 Max=1.09D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=2.72D-07 Max=1.30D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=3.18D-08 Max=1.37D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.01D-09 Max=1.60D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 42.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.07420 -0.94992 -0.94371 -0.78954 -0.76556 Alpha occ. eigenvalues -- -0.64370 -0.61394 -0.55262 -0.52878 -0.50812 Alpha occ. eigenvalues -- -0.48657 -0.47825 -0.47267 -0.41844 -0.41193 Alpha occ. eigenvalues -- -0.40129 -0.34560 Alpha virt. eigenvalues -- 0.05574 0.15171 0.15377 0.16945 0.17365 Alpha virt. eigenvalues -- 0.18256 0.20905 0.21340 0.21868 0.22412 Alpha virt. eigenvalues -- 0.22837 0.23395 0.23761 0.23942 0.24170 Alpha virt. eigenvalues -- 0.24414 0.24682 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07420 -0.94992 -0.94371 -0.78954 -0.76556 1 1 C 1S 0.33876 -0.20501 0.45372 -0.18031 0.25648 2 1PX 0.06330 0.16364 0.13818 -0.22769 -0.18856 3 1PY 0.09562 -0.08125 -0.05782 0.17471 -0.01232 4 1PZ -0.00418 -0.00987 -0.00670 0.01897 0.04224 5 2 C 1S 0.33875 0.20514 0.45366 -0.18051 -0.25632 6 1PX -0.06328 0.16366 -0.13823 0.22758 -0.18880 7 1PY 0.09562 0.08120 -0.05783 0.17465 0.01218 8 1PZ 0.00423 -0.00982 0.00670 -0.01875 0.04224 9 3 H 1S 0.10637 -0.10334 0.19807 -0.09718 0.18344 10 4 H 1S 0.10637 0.10341 0.19804 -0.09729 -0.18338 11 5 C 1S 0.35174 0.47044 0.01430 0.37321 -0.06248 12 1PX -0.09828 0.01246 -0.01793 0.14533 -0.01429 13 1PY 0.01021 -0.00215 -0.18625 -0.02896 0.26155 14 1PZ 0.01702 0.01383 -0.01431 -0.02710 0.08797 15 6 H 1S 0.12826 0.22266 0.00405 0.22798 -0.01985 16 7 H 1S 0.13932 0.20675 -0.00152 0.20593 -0.06230 17 8 C 1S 0.37252 0.22635 -0.36349 -0.20694 0.36631 18 1PX -0.04602 0.15034 0.06391 0.15561 0.16473 19 1PY -0.07607 -0.07423 -0.06411 -0.15980 0.05121 20 1PZ -0.04220 -0.00833 0.02668 -0.00483 0.11802 21 9 H 1S 0.13757 0.11146 -0.18052 -0.12495 0.22132 22 10 H 1S 0.15404 0.08941 -0.15306 -0.10267 0.22767 23 11 C 1S 0.37253 -0.22648 -0.36340 -0.20721 -0.36617 24 1PX 0.04601 0.15027 -0.06397 -0.15555 0.16482 25 1PY -0.07606 0.07416 -0.06414 -0.15981 -0.05106 26 1PZ 0.04225 -0.00840 -0.02668 0.00510 0.11802 27 12 H 1S 0.15405 -0.08948 -0.15300 -0.10288 -0.22760 28 13 H 1S 0.13758 -0.11152 -0.18049 -0.12509 -0.22125 29 14 C 1S 0.35177 -0.47035 0.01445 0.37336 0.06221 30 1PX 0.09829 0.01246 0.01791 -0.14535 -0.01417 31 1PY 0.01018 0.00210 -0.18625 -0.02909 -0.26145 32 1PZ -0.01710 0.01388 0.01431 0.02733 0.08799 33 15 H 1S 0.12826 -0.22263 0.00410 0.22806 0.01966 34 16 H 1S 0.13935 -0.20668 -0.00146 0.20603 0.06215 6 7 8 9 10 O O O O O Eigenvalues -- -0.64370 -0.61394 -0.55262 -0.52878 -0.50812 1 1 C 1S -0.25457 -0.01576 0.14192 0.00091 0.00377 2 1PX 0.17429 0.18384 -0.06948 -0.06686 -0.46466 3 1PY 0.09994 0.36175 -0.11034 0.01688 0.04186 4 1PZ 0.06529 -0.01094 0.15669 0.08726 0.01322 5 2 C 1S 0.25460 -0.01575 -0.14192 0.00045 0.00378 6 1PX 0.17410 -0.18376 -0.06972 0.06666 0.46468 7 1PY -0.10007 0.36177 0.11019 0.01727 0.04168 8 1PZ 0.06520 0.01116 0.15703 -0.08680 -0.01312 9 3 H 1S -0.23662 -0.27343 0.17096 0.01800 0.16183 10 4 H 1S 0.23660 -0.27342 -0.17104 0.01745 0.16191 11 5 C 1S -0.16414 -0.00407 0.11724 0.00872 -0.02505 12 1PX -0.11784 -0.31384 0.20619 -0.04324 -0.11100 13 1PY -0.16422 -0.00016 -0.06500 -0.06024 -0.30152 14 1PZ 0.19065 0.01225 0.25392 -0.44341 0.10586 15 6 H 1S -0.05868 -0.16955 0.28195 -0.20068 -0.01245 16 7 H 1S -0.22961 -0.08186 -0.06726 0.28334 -0.13608 17 8 C 1S 0.13318 -0.01387 -0.12673 -0.00869 0.04568 18 1PX -0.06093 -0.12892 -0.14888 -0.20612 -0.30952 19 1PY 0.05481 -0.26614 -0.16450 0.14164 -0.02838 20 1PZ 0.29137 -0.03629 0.23921 -0.26201 0.05538 21 9 H 1S 0.02322 -0.19016 -0.25644 0.05706 -0.11954 22 10 H 1S 0.25359 -0.03055 0.11190 -0.17172 0.07838 23 11 C 1S -0.13319 -0.01385 0.12673 -0.00833 0.04561 24 1PX -0.06073 0.12893 -0.14918 0.20586 0.30953 25 1PY -0.05455 -0.26613 0.16449 0.14224 -0.02866 26 1PZ 0.29153 0.03631 0.23850 0.26234 -0.05538 27 12 H 1S -0.25366 -0.03042 -0.11150 -0.17189 0.07834 28 13 H 1S -0.02323 -0.19018 0.25635 0.05772 -0.11970 29 14 C 1S 0.16407 -0.00411 -0.11728 0.00840 -0.02498 30 1PX -0.11764 0.31393 0.20616 0.04415 0.11096 31 1PY 0.16433 -0.00025 0.06499 -0.06011 -0.30151 32 1PZ 0.19094 -0.01229 0.25257 0.44393 -0.10587 33 15 H 1S 0.05865 -0.16976 -0.28132 -0.20131 -0.01261 34 16 H 1S 0.22970 -0.08171 0.06660 0.28345 -0.13602 11 12 13 14 15 O O O O O Eigenvalues -- -0.48657 -0.47825 -0.47267 -0.41844 -0.41193 1 1 C 1S 0.07096 -0.03508 0.04203 0.00507 0.02503 2 1PX 0.04355 0.03542 -0.00514 -0.11813 -0.23174 3 1PY 0.33681 0.07227 0.28152 0.00772 0.03107 4 1PZ -0.00776 0.26866 -0.01279 0.06568 -0.00263 5 2 C 1S 0.07111 0.03476 -0.04211 0.00508 0.02503 6 1PX -0.04333 0.03537 -0.00532 0.11811 0.23173 7 1PY 0.33636 -0.07385 -0.28176 0.00734 0.03037 8 1PZ 0.00907 0.26856 -0.01295 -0.06580 0.00288 9 3 H 1S -0.19580 -0.07581 -0.16581 0.05335 0.10134 10 4 H 1S -0.19538 0.07650 0.16588 0.05366 0.10182 11 5 C 1S -0.01587 -0.01618 -0.09653 -0.01736 0.03026 12 1PX 0.04398 -0.01690 0.45969 -0.16602 -0.29141 13 1PY -0.32307 0.09656 -0.00608 0.00912 0.07719 14 1PZ 0.03225 0.35512 -0.04695 -0.24075 0.11458 15 6 H 1S 0.05400 0.12829 0.21958 -0.23893 -0.13752 16 7 H 1S -0.04784 -0.25463 0.09812 0.14011 -0.15123 17 8 C 1S -0.06605 -0.01022 -0.04034 -0.03226 0.00502 18 1PX 0.09579 0.15571 -0.00777 0.27618 0.36256 19 1PY 0.39107 -0.03305 0.28851 -0.04237 -0.00656 20 1PZ 0.08515 -0.31747 0.03340 0.39027 -0.24456 21 9 H 1S 0.23276 0.09758 0.15595 -0.01672 0.20796 22 10 H 1S 0.02882 -0.24706 0.00968 0.29090 -0.23053 23 11 C 1S -0.06604 0.01048 0.04032 -0.03225 0.00500 24 1PX -0.09517 0.15617 -0.00793 -0.27626 -0.36247 25 1PY 0.39092 0.03158 -0.28868 -0.04176 -0.00583 26 1PZ -0.08652 -0.31743 0.03341 -0.39005 0.24455 27 12 H 1S 0.02963 0.24715 -0.00953 0.29076 -0.23048 28 13 H 1S 0.23225 -0.09843 -0.15607 -0.01611 0.20829 29 14 C 1S -0.01573 0.01621 0.09654 -0.01741 0.03032 30 1PX -0.04398 -0.01681 0.45959 0.16609 0.29146 31 1PY -0.32343 -0.09541 0.00624 0.00841 0.07647 32 1PZ -0.03108 0.35536 -0.04713 0.24068 -0.11459 33 15 H 1S 0.05352 -0.12825 -0.21975 -0.23881 -0.13772 34 16 H 1S -0.04707 0.25495 -0.09783 0.14019 -0.15106 16 17 18 19 20 O O V V V Eigenvalues -- -0.40129 -0.34560 0.05574 0.15171 0.15377 1 1 C 1S -0.00561 -0.00023 0.00088 0.09777 -0.01360 2 1PX 0.02640 0.04001 -0.04921 -0.10075 0.11306 3 1PY -0.33267 0.00740 0.00037 0.27045 -0.02715 4 1PZ 0.03183 0.62643 -0.68990 0.03740 0.00031 5 2 C 1S 0.00565 0.00024 0.00089 0.09797 0.01275 6 1PX 0.02699 0.03997 0.04921 0.10183 0.11217 7 1PY 0.33268 -0.00785 -0.00013 0.27079 0.02468 8 1PZ 0.03202 0.62642 0.68991 -0.03716 0.00052 9 3 H 1S 0.24179 -0.00389 0.00199 0.15921 0.07799 10 4 H 1S -0.24155 0.00386 0.00198 0.15850 -0.07947 11 5 C 1S 0.00213 -0.00040 0.00799 0.01805 -0.11428 12 1PX -0.00763 -0.01545 -0.00961 -0.01558 0.23316 13 1PY -0.38128 0.00604 0.01531 0.47090 -0.17911 14 1PZ 0.03431 -0.21401 -0.01017 0.06396 -0.06456 15 6 H 1S 0.04305 -0.13326 -0.08205 0.01006 -0.13893 16 7 H 1S -0.06510 0.18917 0.11210 -0.00765 -0.03375 17 8 C 1S -0.01661 -0.00363 -0.02051 -0.11145 -0.05597 18 1PX -0.00443 -0.04033 -0.01794 -0.12856 0.54932 19 1PY 0.33756 0.03774 0.03023 0.30728 -0.19421 20 1PZ -0.04186 0.04005 0.01114 0.08432 0.09570 21 9 H 1S 0.24268 0.00099 -0.00177 -0.14647 -0.07927 22 10 H 1S -0.03866 0.04048 0.00444 -0.00863 -0.00163 23 11 C 1S 0.01653 0.00373 -0.02059 -0.11081 0.05702 24 1PX -0.00562 -0.04036 0.01806 0.13372 0.54814 25 1PY -0.33765 -0.03794 0.03039 0.30888 0.19127 26 1PZ -0.04195 0.04002 -0.01121 -0.08354 0.09629 27 12 H 1S 0.03883 -0.04039 0.00442 -0.00853 0.00170 28 13 H 1S -0.24234 -0.00112 -0.00172 -0.14573 0.08065 29 14 C 1S -0.00211 0.00038 0.00803 0.01909 0.11409 30 1PX -0.00676 -0.01557 0.00966 0.01781 0.23291 31 1PY 0.38147 -0.00597 0.01534 0.47238 0.17469 32 1PZ 0.03456 -0.21398 0.01012 -0.06454 -0.06414 33 15 H 1S -0.04366 0.13313 -0.08194 0.01139 0.13888 34 16 H 1S 0.06516 -0.18921 0.11216 -0.00740 0.03362 21 22 23 24 25 V V V V V Eigenvalues -- 0.16945 0.17365 0.18256 0.20905 0.21340 1 1 C 1S 0.17010 0.16472 0.10556 -0.05472 -0.03589 2 1PX -0.17939 -0.12886 -0.29046 -0.17647 0.01807 3 1PY 0.22438 0.28762 0.15666 -0.03112 -0.01925 4 1PZ 0.02136 -0.02388 0.00933 0.03858 -0.08701 5 2 C 1S -0.17064 0.16414 -0.10553 0.05499 -0.03636 6 1PX -0.17988 0.12829 -0.29047 -0.17628 -0.01741 7 1PY -0.22527 0.28682 -0.15659 0.03080 -0.01964 8 1PZ 0.02101 0.02410 0.00929 0.03873 0.08688 9 3 H 1S -0.05060 0.05792 -0.13511 -0.07821 0.02241 10 4 H 1S 0.05044 0.05809 0.13511 0.07764 0.02216 11 5 C 1S -0.01100 -0.25470 0.14200 0.01924 0.01398 12 1PX -0.04434 0.40709 -0.26199 -0.17422 -0.15906 13 1PY -0.43475 0.04288 -0.12527 0.05006 0.01453 14 1PZ -0.08154 -0.14250 0.14914 -0.26796 -0.38539 15 6 H 1S 0.07374 -0.06480 -0.00770 0.29040 0.34303 16 7 H 1S -0.00839 -0.10251 0.16307 -0.22880 -0.33396 17 8 C 1S 0.20411 0.12905 -0.19094 -0.10849 -0.02820 18 1PX -0.07845 0.12089 0.18680 0.21468 0.07790 19 1PY -0.25342 -0.23982 0.08552 0.21070 0.07323 20 1PZ -0.23621 -0.11109 0.29516 -0.10302 -0.15194 21 9 H 1S 0.03363 0.01106 0.09421 -0.23225 -0.12301 22 10 H 1S 0.11200 0.04009 -0.18321 0.22356 0.18728 23 11 C 1S -0.20463 0.12823 0.19095 0.10865 -0.02833 24 1PX -0.07799 -0.12139 0.18680 0.21411 -0.07827 25 1PY 0.25426 -0.23883 -0.08548 -0.21022 0.07331 26 1PZ -0.23675 0.11037 0.29516 -0.10196 0.15192 27 12 H 1S -0.11202 0.03973 0.18318 -0.22268 0.18748 28 13 H 1S -0.03374 0.01093 -0.09411 0.23112 -0.12313 29 14 C 1S 0.01187 -0.25468 -0.14204 -0.01903 0.01380 30 1PX -0.04281 -0.40703 -0.26187 -0.17448 0.15968 31 1PY 0.43479 0.04450 0.12530 -0.05003 0.01460 32 1PZ -0.08202 0.14267 0.14943 -0.26723 0.38613 33 15 H 1S -0.07344 -0.06505 0.00760 -0.29016 0.34387 34 16 H 1S 0.00875 -0.10245 -0.16306 0.22816 -0.33468 26 27 28 29 30 V V V V V Eigenvalues -- 0.21868 0.22412 0.22837 0.23395 0.23761 1 1 C 1S -0.14897 0.04770 0.43909 -0.23777 0.07814 2 1PX 0.10254 -0.01368 0.26842 0.19636 0.32245 3 1PY 0.15985 0.02587 -0.01172 0.16093 0.32302 4 1PZ -0.02441 -0.02531 -0.01020 0.01096 -0.01672 5 2 C 1S -0.14882 -0.04764 -0.43902 -0.23789 -0.07857 6 1PX -0.10300 -0.01366 0.26846 -0.19623 0.32197 7 1PY 0.15991 -0.02594 0.01169 0.16117 -0.32283 8 1PZ 0.02459 -0.02549 -0.01022 -0.01084 -0.01691 9 3 H 1S 0.28693 -0.02406 -0.21018 0.36683 0.32598 10 4 H 1S 0.28712 0.02394 0.21013 0.36701 -0.32533 11 5 C 1S -0.12633 0.04643 0.28320 -0.06841 -0.03426 12 1PX -0.11457 0.02579 0.01738 -0.02591 -0.19922 13 1PY 0.02100 -0.04437 -0.01976 -0.15816 -0.03658 14 1PZ -0.08091 0.31929 -0.08114 0.14695 -0.01513 15 6 H 1S 0.21507 -0.23450 -0.16087 -0.03323 0.16088 16 7 H 1S 0.03817 0.25067 -0.25793 0.18186 0.06359 17 8 C 1S -0.12872 -0.01845 -0.05147 0.03201 0.14536 18 1PX -0.14925 0.07376 -0.01651 0.13678 0.04000 19 1PY -0.21166 0.23769 0.08430 0.07554 0.14683 20 1PZ 0.18843 -0.25287 0.02725 -0.23778 0.06371 21 9 H 1S 0.37382 -0.27166 -0.00157 -0.19402 -0.19184 22 10 H 1S -0.12384 0.26857 0.01003 0.19513 -0.14812 23 11 C 1S -0.12842 0.01864 0.05146 0.03230 -0.14498 24 1PX 0.14977 0.07338 -0.01638 -0.13680 0.03993 25 1PY -0.21262 -0.23757 -0.08437 0.07619 -0.14667 26 1PZ -0.18901 -0.25224 0.02705 0.23805 0.06342 27 12 H 1S -0.12486 -0.26825 -0.01030 0.19526 0.14759 28 13 H 1S 0.37475 0.27105 0.00177 -0.19466 0.19163 29 14 C 1S -0.12635 -0.04637 -0.28319 -0.06842 0.03476 30 1PX 0.11431 0.02583 0.01722 0.02581 -0.19960 31 1PY 0.02089 0.04418 0.01981 -0.15826 0.03641 32 1PZ 0.08067 0.31846 -0.08129 -0.14725 -0.01500 33 15 H 1S 0.21474 0.23373 0.16075 -0.03326 -0.16150 34 16 H 1S 0.03819 -0.25009 0.25799 0.18214 -0.06386 31 32 33 34 V V V V Eigenvalues -- 0.23942 0.24170 0.24414 0.24682 1 1 C 1S -0.14759 0.06205 0.05035 0.23627 2 1PX 0.14420 -0.09661 -0.04275 0.23023 3 1PY 0.02886 -0.23136 -0.03718 -0.20084 4 1PZ -0.02343 0.01031 0.02339 -0.01855 5 2 C 1S -0.14738 -0.06226 0.04952 -0.23633 6 1PX -0.14499 -0.09672 0.04325 0.23020 7 1PY 0.02955 0.23154 -0.03614 0.20085 8 1PZ 0.02348 0.01054 -0.02341 -0.01832 9 3 H 1S 0.18865 -0.24405 -0.07435 -0.18763 10 4 H 1S 0.18935 0.24436 -0.07333 0.18771 11 5 C 1S 0.37889 -0.10810 0.06941 -0.30937 12 1PX 0.18830 0.06555 0.03310 -0.17653 13 1PY -0.04347 -0.05321 0.08479 0.02555 14 1PZ -0.09211 -0.01190 0.09192 0.05251 15 6 H 1S -0.30974 0.03124 -0.10527 0.25755 16 7 H 1S -0.34417 0.04511 -0.00472 0.25742 17 8 C 1S -0.00648 0.38539 -0.36084 -0.11603 18 1PX -0.05973 0.00761 -0.12232 0.05386 19 1PY 0.01811 0.10909 -0.09226 -0.10917 20 1PZ 0.08623 0.07722 -0.25033 -0.03880 21 9 H 1S 0.04511 -0.29796 0.25430 0.10298 22 10 H 1S -0.05703 -0.31287 0.41587 0.10808 23 11 C 1S -0.00662 -0.38393 -0.36234 0.11676 24 1PX 0.05962 0.00699 0.12244 0.05367 25 1PY 0.01809 -0.10863 -0.09238 0.10929 26 1PZ -0.08640 0.07643 0.25079 -0.03947 27 12 H 1S -0.05710 0.31134 0.41723 -0.10897 28 13 H 1S 0.04517 0.29682 0.25537 -0.10344 29 14 C 1S 0.37882 0.10748 0.07048 0.30938 30 1PX -0.18782 0.06592 -0.03341 -0.17654 31 1PY -0.04338 0.05280 0.08494 -0.02562 32 1PZ 0.09231 -0.01164 -0.09186 0.05293 33 15 H 1S -0.30946 -0.03047 -0.10603 -0.25749 34 16 H 1S -0.34401 -0.04477 -0.00546 -0.25758 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10973 2 1PX -0.04117 0.99958 3 1PY -0.04519 0.03500 1.02898 4 1PZ 0.00066 -0.00118 -0.00287 1.01836 5 2 C 1S 0.32666 0.50997 0.02047 -0.03233 1.10974 6 1PX -0.50994 -0.59492 -0.00836 0.10656 0.04115 7 1PY 0.02055 0.00844 0.13179 -0.00184 -0.04519 8 1PZ 0.03235 0.10657 0.00122 0.96760 -0.00068 9 3 H 1S 0.56867 -0.41796 -0.68296 0.02992 -0.01954 10 4 H 1S -0.01954 -0.01720 -0.00671 0.00171 0.56867 11 5 C 1S 0.00064 -0.00822 -0.00951 0.00392 0.23077 12 1PX 0.00968 0.02026 -0.00430 -0.01092 -0.28241 13 1PY 0.00127 0.02486 0.01302 0.00430 -0.39315 14 1PZ 0.00111 -0.00461 -0.00012 -0.07086 0.03073 15 6 H 1S 0.02907 0.03366 -0.00072 -0.08190 -0.00583 16 7 H 1S 0.01571 0.02786 -0.00029 0.10738 -0.00016 17 8 C 1S -0.02269 -0.00741 -0.01463 -0.01525 -0.00004 18 1PX 0.00670 -0.02198 0.01603 -0.01363 0.00662 19 1PY 0.01596 0.01601 0.00094 0.01866 0.00627 20 1PZ 0.01129 0.00228 0.01015 0.00681 -0.00627 21 9 H 1S 0.00967 0.00075 0.00545 0.00489 0.03628 22 10 H 1S 0.00057 0.00332 0.00144 0.00952 -0.00161 23 11 C 1S -0.00005 -0.00430 -0.00578 -0.00311 -0.02270 24 1PX -0.00662 0.01039 0.01065 -0.00757 -0.00672 25 1PY 0.00628 -0.01221 0.01733 0.00778 0.01595 26 1PZ 0.00628 -0.00396 -0.00014 -0.00845 -0.01130 27 12 H 1S -0.00164 0.00382 -0.00195 0.00793 0.00057 28 13 H 1S 0.03628 -0.02945 0.04843 -0.00413 0.00968 29 14 C 1S 0.23080 -0.21606 0.37399 0.01551 0.00064 30 1PX 0.28225 -0.15592 0.38481 0.02523 -0.00968 31 1PY -0.39324 0.34599 -0.46669 -0.02636 0.00127 32 1PZ -0.03102 0.03057 -0.04581 0.14613 -0.00112 33 15 H 1S -0.00585 -0.00458 -0.00487 -0.02943 0.02910 34 16 H 1S -0.00015 0.00176 -0.00216 0.04106 0.01567 6 7 8 9 10 6 1PX 0.99957 7 1PY -0.03500 1.02899 8 1PZ -0.00120 0.00288 1.01836 9 3 H 1S 0.01720 -0.00672 -0.00172 0.86797 10 4 H 1S 0.41783 -0.68302 -0.03042 -0.01712 0.86797 11 5 C 1S 0.21612 0.37392 -0.01526 0.04600 -0.02031 12 1PX -0.15616 -0.38501 0.02497 -0.05111 0.01854 13 1PY -0.34605 -0.46652 0.02590 -0.06769 0.02247 14 1PZ 0.03032 0.04533 0.14617 0.00572 -0.00529 15 6 H 1S 0.00459 -0.00488 0.02947 -0.00800 -0.00877 16 7 H 1S -0.00175 -0.00213 -0.04105 -0.00385 0.00896 17 8 C 1S 0.00431 -0.00579 0.00312 0.00915 0.03288 18 1PX 0.01039 -0.01065 -0.00757 -0.00194 0.03022 19 1PY 0.01221 0.01735 -0.00772 -0.00383 -0.05194 20 1PZ -0.00396 0.00014 -0.00845 -0.00498 -0.01595 21 9 H 1S 0.02946 0.04842 0.00419 0.00894 -0.01101 22 10 H 1S -0.00379 -0.00190 -0.00795 -0.00045 0.00235 23 11 C 1S 0.00739 -0.01466 0.01532 0.03287 0.00915 24 1PX -0.02202 -0.01604 -0.01371 -0.03022 0.00195 25 1PY -0.01601 0.00095 -0.01879 -0.05192 -0.00383 26 1PZ 0.00228 -0.01016 0.00684 0.01598 0.00498 27 12 H 1S -0.00332 0.00146 -0.00953 0.00236 -0.00045 28 13 H 1S -0.00076 0.00546 -0.00493 -0.01102 0.00893 29 14 C 1S 0.00822 -0.00950 -0.00395 -0.02030 0.04600 30 1PX 0.02024 0.00432 -0.01094 -0.01853 0.05108 31 1PY -0.02485 0.01302 -0.00426 0.02249 -0.06770 32 1PZ -0.00462 0.00018 -0.07084 0.00533 -0.00577 33 15 H 1S -0.03370 -0.00076 0.08181 -0.00881 -0.00801 34 16 H 1S -0.02781 -0.00021 -0.10742 0.00902 -0.00383 11 12 13 14 15 11 5 C 1S 1.08177 12 1PX 0.04524 1.05372 13 1PY 0.00928 -0.00678 0.98993 14 1PZ -0.01066 0.02097 -0.01998 1.13076 15 6 H 1S 0.50838 0.66890 -0.08189 0.50405 0.86745 16 7 H 1S 0.50238 0.25429 0.10180 -0.79613 0.02181 17 8 C 1S 0.20020 -0.24390 0.34586 0.11784 -0.00941 18 1PX 0.21031 -0.13423 0.33483 0.12114 0.00299 19 1PY -0.36593 0.36019 -0.45911 -0.18535 0.00845 20 1PZ -0.12917 0.12675 -0.19233 0.00728 0.00448 21 9 H 1S -0.01012 0.01047 -0.00312 -0.00169 0.00502 22 10 H 1S 0.00030 0.00098 -0.00636 -0.00802 -0.01284 23 11 C 1S -0.00373 0.00568 -0.00299 0.00951 0.03355 24 1PX -0.00562 0.01580 -0.01826 0.00456 0.05798 25 1PY 0.00608 0.00741 0.01372 0.01158 0.00133 26 1PZ 0.01209 0.00723 0.00461 0.00092 0.01730 27 12 H 1S -0.00903 0.00388 -0.01298 -0.00690 0.00580 28 13 H 1S 0.03533 -0.03328 0.05110 0.01382 -0.01137 29 14 C 1S -0.01992 0.02068 0.00823 -0.00412 0.00647 30 1PX -0.02066 0.02055 0.00837 -0.00448 0.00512 31 1PY 0.00824 -0.00838 -0.02738 -0.00057 0.00095 32 1PZ 0.00414 -0.00452 0.00057 0.00469 0.00317 33 15 H 1S 0.00648 -0.00513 0.00095 -0.00317 -0.00072 34 16 H 1S 0.00073 -0.00045 -0.00325 0.00865 0.01107 16 17 18 19 20 16 7 H 1S 0.86095 17 8 C 1S 0.00228 1.08548 18 1PX -0.00767 0.01502 1.00759 19 1PY 0.00111 0.03552 0.03968 1.03962 20 1PZ 0.00845 0.02748 -0.02917 -0.03518 1.11259 21 9 H 1S -0.01439 0.51237 0.41673 0.68755 -0.25505 22 10 H 1S 0.06111 0.50636 -0.07884 -0.00701 0.84298 23 11 C 1S -0.00161 0.20062 -0.40134 -0.01658 -0.18196 24 1PX -0.00448 0.40139 -0.60083 -0.00798 -0.31610 25 1PY -0.00536 -0.01653 0.00790 0.08800 0.00249 26 1PZ 0.00144 0.18195 -0.31605 -0.00254 -0.06759 27 12 H 1S 0.01039 0.00275 0.00587 -0.00614 0.00808 28 13 H 1S 0.00232 -0.00980 0.00539 0.00662 0.00639 29 14 C 1S 0.00073 -0.00374 0.00562 0.00607 -0.01210 30 1PX 0.00044 -0.00568 0.01580 -0.00743 0.00724 31 1PY -0.00324 -0.00299 0.01825 0.01371 -0.00463 32 1PZ -0.00864 -0.00953 0.00455 -0.01157 0.00092 33 15 H 1S 0.01106 0.03357 -0.05797 0.00131 -0.01731 34 16 H 1S -0.01257 -0.00165 0.00453 -0.00535 -0.00140 21 22 23 24 25 21 9 H 1S 0.87796 22 10 H 1S 0.01561 0.86756 23 11 C 1S -0.00980 0.00275 1.08548 24 1PX -0.00539 -0.00587 -0.01503 1.00756 25 1PY 0.00661 -0.00615 0.03552 -0.03968 1.03967 26 1PZ -0.00639 -0.00808 -0.02752 -0.02913 0.03524 27 12 H 1S -0.00649 0.06391 0.50640 0.07875 -0.00764 28 13 H 1S -0.00377 -0.00650 0.51240 -0.41658 0.68776 29 14 C 1S 0.03534 -0.00904 0.20017 -0.21033 -0.36580 30 1PX 0.03328 -0.00388 0.24385 -0.13425 -0.36005 31 1PY 0.05110 -0.01298 0.34574 -0.33479 -0.45883 32 1PZ -0.01385 0.00691 -0.11812 0.12142 0.18575 33 15 H 1S -0.01138 0.00580 -0.00941 -0.00298 0.00845 34 16 H 1S 0.00234 0.01041 0.00229 0.00768 0.00110 26 27 28 29 30 26 1PZ 1.11254 27 12 H 1S -0.84296 0.86754 28 13 H 1S 0.25465 0.01559 0.87796 29 14 C 1S 0.12944 0.00031 -0.01011 1.08177 30 1PX 0.12703 -0.00097 -0.01047 -0.04521 1.05375 31 1PY 0.19272 -0.00636 -0.00312 0.00930 0.00680 32 1PZ 0.00697 0.00801 0.00171 0.01071 0.02108 33 15 H 1S -0.00449 -0.01280 0.00498 0.50837 -0.66953 34 16 H 1S -0.00845 0.06112 -0.01436 0.50237 -0.25333 31 32 33 34 31 1PY 0.98994 32 1PZ 0.01999 1.13073 33 15 H 1S -0.08167 -0.50327 0.86747 34 16 H 1S 0.10196 0.79641 0.02183 0.86094 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10973 2 1PX 0.00000 0.99958 3 1PY 0.00000 0.00000 1.02898 4 1PZ 0.00000 0.00000 0.00000 1.01836 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10974 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.99957 7 1PY 0.00000 1.02899 8 1PZ 0.00000 0.00000 1.01836 9 3 H 1S 0.00000 0.00000 0.00000 0.86797 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.86797 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 C 1S 1.08177 12 1PX 0.00000 1.05372 13 1PY 0.00000 0.00000 0.98993 14 1PZ 0.00000 0.00000 0.00000 1.13076 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.86745 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86095 17 8 C 1S 0.00000 1.08548 18 1PX 0.00000 0.00000 1.00759 19 1PY 0.00000 0.00000 0.00000 1.03962 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.11259 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.87796 22 10 H 1S 0.00000 0.86756 23 11 C 1S 0.00000 0.00000 1.08548 24 1PX 0.00000 0.00000 0.00000 1.00756 25 1PY 0.00000 0.00000 0.00000 0.00000 1.03967 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11254 27 12 H 1S 0.00000 0.86754 28 13 H 1S 0.00000 0.00000 0.87796 29 14 C 1S 0.00000 0.00000 0.00000 1.08177 30 1PX 0.00000 0.00000 0.00000 0.00000 1.05375 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 0.98994 32 1PZ 0.00000 1.13073 33 15 H 1S 0.00000 0.00000 0.86747 34 16 H 1S 0.00000 0.00000 0.00000 0.86094 Gross orbital populations: 1 1 1 C 1S 1.10973 2 1PX 0.99958 3 1PY 1.02898 4 1PZ 1.01836 5 2 C 1S 1.10974 6 1PX 0.99957 7 1PY 1.02899 8 1PZ 1.01836 9 3 H 1S 0.86797 10 4 H 1S 0.86797 11 5 C 1S 1.08177 12 1PX 1.05372 13 1PY 0.98993 14 1PZ 1.13076 15 6 H 1S 0.86745 16 7 H 1S 0.86095 17 8 C 1S 1.08548 18 1PX 1.00759 19 1PY 1.03962 20 1PZ 1.11259 21 9 H 1S 0.87796 22 10 H 1S 0.86756 23 11 C 1S 1.08548 24 1PX 1.00756 25 1PY 1.03967 26 1PZ 1.11254 27 12 H 1S 0.86754 28 13 H 1S 0.87796 29 14 C 1S 1.08177 30 1PX 1.05375 31 1PY 0.98994 32 1PZ 1.13073 33 15 H 1S 0.86747 34 16 H 1S 0.86094 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.156645 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.156652 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.867968 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.867975 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.256184 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867453 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.860948 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.245284 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.877963 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867561 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.245258 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867545 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.877964 0.000000 0.000000 0.000000 14 C 0.000000 4.256193 0.000000 0.000000 15 H 0.000000 0.000000 0.867471 0.000000 16 H 0.000000 0.000000 0.000000 0.860936 Mulliken charges: 1 1 C -0.156645 2 C -0.156652 3 H 0.132032 4 H 0.132025 5 C -0.256184 6 H 0.132547 7 H 0.139052 8 C -0.245284 9 H 0.122037 10 H 0.132439 11 C -0.245258 12 H 0.132455 13 H 0.122036 14 C -0.256193 15 H 0.132529 16 H 0.139064 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024613 2 C -0.024627 5 C 0.015415 8 C 0.009192 11 C 0.009233 14 C 0.015400 APT charges: 1 1 C -0.129140 2 C -0.129112 3 H 0.139667 4 H 0.139653 5 C -0.292140 6 H 0.134525 7 H 0.132878 8 C -0.217303 9 H 0.113935 10 H 0.117535 11 C -0.217304 12 H 0.117558 13 H 0.113940 14 C -0.292104 15 H 0.134506 16 H 0.132878 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.010527 2 C 0.010541 5 C -0.024737 8 C 0.014166 11 C 0.014195 14 C -0.024720 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= 0.3716 Z= 0.0004 Tot= 0.3716 N-N= 1.464426470944D+02 E-N=-2.509602619324D+02 KE=-2.116773481779D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074199 -1.102637 2 O -0.949915 -0.977647 3 O -0.943711 -0.961570 4 O -0.789539 -0.799997 5 O -0.765561 -0.783402 6 O -0.643696 -0.666782 7 O -0.613942 -0.609348 8 O -0.552623 -0.577828 9 O -0.528775 -0.535123 10 O -0.508124 -0.473806 11 O -0.486570 -0.479514 12 O -0.478254 -0.493917 13 O -0.472666 -0.473794 14 O -0.418438 -0.440399 15 O -0.411929 -0.427093 16 O -0.401290 -0.410100 17 O -0.345601 -0.370910 18 V 0.055737 -0.251852 19 V 0.151705 -0.185182 20 V 0.153765 -0.180232 21 V 0.169451 -0.180540 22 V 0.173649 -0.189193 23 V 0.182561 -0.194488 24 V 0.209053 -0.223852 25 V 0.213402 -0.229216 26 V 0.218684 -0.234948 27 V 0.224118 -0.217971 28 V 0.228368 -0.225525 29 V 0.233950 -0.211890 30 V 0.237613 -0.187421 31 V 0.239424 -0.235708 32 V 0.241698 -0.235153 33 V 0.244139 -0.229691 34 V 0.246816 -0.202502 Total kinetic energy from orbitals=-2.116773481779D+01 Exact polarizability: 59.566 -0.002 39.690 -2.192 0.002 28.853 Approx polarizability: 42.263 -0.001 26.399 -1.783 0.002 20.191 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 --- -2.5510 -2.0951 -0.0214 0.0205 0.1454 1.7686 Low frequencies --- 119.4584 243.7868 343.3769 Diagonal vibrational polarizability: 3.6261399 1.9682287 6.5505735 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 -- 119.4584 243.7868 343.3769 Red. masses -- 1.7422 1.7377 1.8422 Frc consts -- 0.0146 0.0608 0.1280 IR Inten -- 0.8579 0.2433 0.0134 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.09 0.00 0.02 0.06 0.01 0.02 0.18 2 6 0.02 0.00 0.09 0.00 0.02 -0.06 -0.01 0.02 -0.18 3 1 0.03 0.00 0.26 0.00 0.03 0.13 0.05 0.01 0.43 4 1 0.03 0.00 0.26 0.00 0.03 -0.13 -0.05 0.01 -0.43 5 6 -0.02 0.01 -0.14 -0.01 0.04 -0.05 0.05 -0.01 0.04 6 1 0.15 0.05 -0.38 0.05 0.01 -0.15 -0.13 -0.12 0.29 7 1 -0.30 0.02 -0.24 -0.12 0.15 -0.08 0.35 0.07 0.17 8 6 0.01 -0.04 0.06 -0.06 -0.05 0.13 0.01 -0.01 -0.02 9 1 0.01 0.00 0.19 -0.04 0.03 0.44 -0.01 -0.01 -0.05 10 1 0.02 -0.21 0.06 -0.25 -0.32 0.12 0.02 0.03 -0.02 11 6 0.01 0.04 0.06 0.06 -0.05 -0.13 -0.01 -0.01 0.02 12 1 0.02 0.21 0.06 0.25 -0.32 -0.12 -0.01 0.03 0.02 13 1 0.01 0.00 0.19 0.04 0.03 -0.44 0.01 -0.01 0.05 14 6 -0.02 -0.01 -0.14 0.01 0.04 0.05 -0.05 -0.01 -0.04 15 1 0.15 -0.05 -0.38 -0.05 0.01 0.16 0.13 -0.12 -0.29 16 1 -0.30 -0.02 -0.24 0.12 0.15 0.08 -0.35 0.07 -0.16 4 5 6 A A A Frequencies -- 469.4828 480.1057 672.2392 Red. masses -- 2.7735 4.2413 1.7015 Frc consts -- 0.3602 0.5760 0.4530 IR Inten -- 7.2730 0.2509 43.4486 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.10 -0.01 -0.01 0.19 -0.08 0.09 0.12 0.00 2 6 -0.11 0.10 -0.01 0.01 0.19 0.08 0.09 -0.12 0.00 3 1 -0.03 -0.14 -0.05 0.12 0.09 -0.25 0.01 0.14 -0.31 4 1 -0.03 0.14 -0.05 -0.12 0.09 0.24 0.01 -0.14 -0.31 5 6 -0.05 0.09 -0.01 0.27 0.00 -0.04 -0.05 -0.05 0.04 6 1 0.04 -0.04 -0.17 0.24 0.02 -0.01 0.11 0.07 -0.20 7 1 -0.20 0.09 -0.08 0.32 -0.07 -0.03 -0.34 -0.01 -0.08 8 6 0.14 0.16 0.06 0.04 -0.17 -0.05 -0.03 0.01 0.03 9 1 0.05 0.13 -0.22 -0.13 -0.04 0.01 0.00 -0.09 -0.27 10 1 0.31 0.38 0.05 0.07 -0.29 -0.04 0.10 0.28 0.01 11 6 0.14 -0.16 0.06 -0.04 -0.17 0.05 -0.03 -0.01 0.03 12 1 0.31 -0.38 0.05 -0.07 -0.29 0.04 0.10 -0.28 0.02 13 1 0.05 -0.13 -0.22 0.13 -0.04 -0.01 0.00 0.09 -0.27 14 6 -0.05 -0.09 -0.01 -0.27 0.00 0.04 -0.05 0.05 0.04 15 1 0.04 0.04 -0.17 -0.24 0.02 0.01 0.11 -0.07 -0.20 16 1 -0.20 -0.09 -0.08 -0.32 -0.07 0.03 -0.34 0.01 -0.08 7 8 9 A A A Frequencies -- 764.0191 806.2144 918.5887 Red. masses -- 1.3111 1.3468 2.3137 Frc consts -- 0.4509 0.5158 1.1502 IR Inten -- 31.3254 6.5481 18.5040 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 -0.07 0.00 0.03 0.02 0.05 0.12 0.01 2 6 0.03 -0.05 -0.07 0.00 0.03 -0.02 0.05 -0.12 0.01 3 1 0.05 0.07 0.57 0.05 0.01 0.24 0.02 0.12 -0.04 4 1 0.05 -0.07 0.57 -0.05 0.01 -0.24 0.02 -0.12 -0.04 5 6 -0.03 -0.02 -0.03 0.04 -0.01 0.09 -0.12 0.02 -0.01 6 1 -0.13 -0.08 0.11 0.25 -0.03 -0.27 -0.23 0.03 0.17 7 1 0.13 0.11 0.05 -0.33 0.10 -0.06 0.01 -0.06 0.03 8 6 -0.01 0.01 0.05 0.01 -0.04 0.06 0.09 0.13 -0.04 9 1 -0.03 -0.04 -0.17 -0.01 -0.11 -0.25 0.10 0.24 0.44 10 1 0.15 0.16 0.04 0.05 0.29 0.03 -0.17 -0.21 -0.02 11 6 -0.01 -0.01 0.05 -0.01 -0.04 -0.05 0.09 -0.13 -0.04 12 1 0.15 -0.16 0.04 -0.05 0.28 -0.03 -0.17 0.21 -0.02 13 1 -0.03 0.04 -0.17 0.01 -0.11 0.25 0.10 -0.24 0.44 14 6 -0.03 0.02 -0.03 -0.04 -0.01 -0.09 -0.12 -0.02 -0.01 15 1 -0.13 0.08 0.11 -0.25 -0.02 0.27 -0.23 -0.03 0.17 16 1 0.13 -0.11 0.05 0.33 0.10 0.06 0.01 0.07 0.03 10 11 12 A A A Frequencies -- 929.1959 942.4827 960.7716 Red. masses -- 1.6648 1.5032 1.9410 Frc consts -- 0.8469 0.7867 1.0557 IR Inten -- 5.9391 4.4486 0.6165 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.06 0.02 0.01 0.08 0.00 0.05 -0.11 2 6 0.01 -0.05 0.06 0.02 -0.01 0.08 0.00 0.05 0.11 3 1 0.05 -0.06 0.48 0.00 0.00 -0.34 -0.01 0.09 0.54 4 1 -0.05 -0.06 -0.48 0.00 0.00 -0.34 0.01 0.09 -0.54 5 6 0.08 -0.03 0.03 -0.03 0.00 -0.11 -0.09 0.04 -0.01 6 1 0.15 0.03 -0.09 -0.22 0.03 0.22 -0.16 0.23 0.14 7 1 -0.05 -0.20 -0.04 0.32 -0.10 0.03 0.02 -0.12 0.01 8 6 0.07 0.10 -0.03 -0.02 -0.01 0.05 -0.07 -0.10 -0.05 9 1 0.11 0.14 0.29 -0.13 0.01 -0.14 -0.15 -0.05 -0.12 10 1 -0.05 -0.20 -0.02 0.34 -0.02 0.06 0.02 -0.07 -0.02 11 6 -0.06 0.10 0.03 -0.02 0.01 0.05 0.07 -0.10 0.05 12 1 0.05 -0.20 0.02 0.34 0.02 0.06 -0.02 -0.07 0.02 13 1 -0.11 0.14 -0.29 -0.13 -0.01 -0.14 0.15 -0.05 0.12 14 6 -0.08 -0.03 -0.03 -0.03 0.00 -0.11 0.09 0.04 0.01 15 1 -0.15 0.03 0.09 -0.22 -0.03 0.22 0.15 0.23 -0.14 16 1 0.05 -0.20 0.04 0.32 0.10 0.03 -0.02 -0.12 -0.01 13 14 15 A A A Frequencies -- 995.0340 1027.9080 1071.7198 Red. masses -- 1.9158 2.1215 2.0037 Frc consts -- 1.1176 1.3207 1.3559 IR Inten -- 15.7895 9.1561 0.9063 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.08 0.00 0.04 0.15 -0.03 0.02 0.05 0.11 2 6 0.05 0.08 0.00 -0.04 0.15 0.03 -0.02 0.05 -0.11 3 1 0.32 -0.23 -0.03 0.24 0.01 0.03 0.01 0.04 -0.21 4 1 0.32 0.23 -0.03 -0.24 0.01 -0.03 -0.01 0.04 0.21 5 6 -0.14 0.02 0.02 -0.10 -0.10 -0.01 -0.05 -0.01 0.11 6 1 -0.15 0.01 0.09 -0.13 -0.42 0.02 0.09 0.30 -0.07 7 1 -0.04 0.03 0.03 -0.05 -0.17 -0.01 -0.29 -0.33 -0.06 8 6 0.05 -0.10 -0.02 0.06 0.02 0.03 -0.02 -0.02 -0.12 9 1 0.41 -0.30 -0.05 0.35 -0.17 0.09 -0.01 0.04 0.13 10 1 -0.04 0.05 -0.02 -0.03 -0.02 0.01 -0.08 -0.28 -0.08 11 6 0.05 0.10 -0.02 -0.06 0.01 -0.03 0.02 -0.02 0.12 12 1 -0.04 -0.05 -0.02 0.03 -0.02 -0.01 0.08 -0.28 0.08 13 1 0.41 0.30 -0.05 -0.36 -0.17 -0.09 0.01 0.04 -0.13 14 6 -0.14 -0.02 0.02 0.10 -0.10 0.01 0.05 -0.01 -0.11 15 1 -0.15 -0.01 0.09 0.13 -0.42 -0.02 -0.09 0.30 0.07 16 1 -0.04 -0.03 0.03 0.05 -0.17 0.01 0.29 -0.33 0.06 16 17 18 A A A Frequencies -- 1108.8808 1122.2632 1156.1606 Red. masses -- 1.1196 1.2309 1.1448 Frc consts -- 0.8111 0.9134 0.9016 IR Inten -- 4.2289 1.7872 0.9656 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.05 0.01 0.00 -0.01 -0.03 0.03 -0.01 2 6 0.00 0.02 -0.05 -0.01 0.00 0.01 -0.03 -0.03 -0.01 3 1 0.09 -0.06 0.11 -0.14 0.10 0.01 -0.23 0.14 0.02 4 1 0.09 0.06 0.11 0.14 0.10 -0.01 -0.23 -0.14 0.02 5 6 -0.02 -0.01 0.04 -0.04 0.03 0.05 0.03 0.05 -0.03 6 1 0.03 0.35 0.02 -0.02 -0.37 -0.04 0.01 0.48 0.07 7 1 -0.08 -0.46 -0.05 -0.09 0.17 0.04 0.10 -0.05 -0.01 8 6 0.01 -0.01 0.00 0.07 -0.02 -0.02 0.00 -0.01 0.03 9 1 -0.13 0.07 -0.01 -0.32 0.22 0.03 0.28 -0.16 0.02 10 1 0.26 -0.18 0.02 0.27 -0.24 0.01 -0.17 0.19 0.01 11 6 0.01 0.01 0.00 -0.07 -0.02 0.02 0.00 0.01 0.03 12 1 0.26 0.18 0.02 -0.27 -0.24 -0.01 -0.17 -0.19 0.01 13 1 -0.13 -0.07 -0.01 0.32 0.22 -0.03 0.28 0.16 0.02 14 6 -0.02 0.01 0.04 0.04 0.03 -0.05 0.03 -0.05 -0.03 15 1 0.03 -0.34 0.02 0.02 -0.37 0.04 0.01 -0.48 0.07 16 1 -0.08 0.46 -0.05 0.09 0.17 -0.04 0.10 0.05 -0.01 19 20 21 A A A Frequencies -- 1168.7283 1184.4851 1193.2900 Red. masses -- 1.2399 1.4380 1.3887 Frc consts -- 0.9979 1.1887 1.1650 IR Inten -- 0.1110 1.4603 0.1894 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.01 0.00 0.00 0.02 -0.02 0.04 0.01 2 6 0.01 -0.02 0.01 0.00 0.00 -0.02 -0.02 -0.04 0.01 3 1 -0.34 0.20 0.03 -0.32 0.20 0.00 -0.17 0.11 0.01 4 1 0.34 0.20 -0.03 0.32 0.20 0.00 -0.16 -0.11 0.01 5 6 -0.01 0.05 0.02 -0.01 0.03 -0.01 -0.02 0.07 0.05 6 1 0.03 -0.01 -0.04 -0.01 0.16 0.04 0.03 0.17 -0.01 7 1 0.02 0.27 0.05 0.07 -0.49 -0.04 -0.04 0.46 0.08 8 6 0.05 -0.04 -0.05 0.08 -0.01 0.11 0.03 -0.06 -0.06 9 1 0.42 -0.23 0.07 0.03 -0.04 -0.04 -0.07 0.02 -0.04 10 1 -0.15 -0.04 -0.06 0.22 0.04 0.09 0.36 -0.25 -0.02 11 6 -0.05 -0.04 0.05 -0.08 -0.02 -0.11 0.03 0.06 -0.06 12 1 0.15 -0.04 0.06 -0.22 0.04 -0.09 0.36 0.25 -0.02 13 1 -0.42 -0.23 -0.07 -0.03 -0.04 0.04 -0.07 -0.02 -0.04 14 6 0.01 0.05 -0.02 0.01 0.03 0.01 -0.02 -0.07 0.05 15 1 -0.03 -0.01 0.04 0.01 0.16 -0.04 0.03 -0.17 -0.01 16 1 -0.02 0.26 -0.05 -0.07 -0.49 0.04 -0.04 -0.46 0.08 22 23 24 A A A Frequencies -- 1226.0054 1268.1978 1269.7607 Red. masses -- 1.0651 1.0977 1.1221 Frc consts -- 0.9433 1.0402 1.0660 IR Inten -- 0.9923 58.6756 0.0143 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 1 -0.23 0.15 0.01 -0.03 0.01 0.00 0.06 -0.03 0.00 4 1 0.23 0.15 -0.01 -0.03 -0.01 0.00 -0.06 -0.03 0.00 5 6 0.02 0.00 -0.01 0.06 0.01 -0.02 -0.07 0.00 0.02 6 1 -0.01 -0.31 -0.03 -0.27 -0.04 0.42 0.25 0.04 -0.40 7 1 -0.03 -0.23 -0.06 -0.46 0.03 -0.18 0.45 -0.04 0.18 8 6 -0.03 0.00 -0.03 0.00 0.00 0.00 0.01 0.00 0.00 9 1 -0.18 0.10 -0.02 0.01 -0.03 -0.08 -0.07 0.02 -0.07 10 1 -0.43 0.20 -0.06 -0.01 -0.06 0.00 -0.11 -0.03 0.00 11 6 0.03 0.00 0.03 0.00 0.00 0.00 -0.01 0.00 0.00 12 1 0.43 0.20 0.06 -0.01 0.06 0.00 0.11 -0.03 0.00 13 1 0.18 0.10 0.02 0.01 0.03 -0.08 0.07 0.03 0.06 14 6 -0.02 0.00 0.01 0.06 -0.01 -0.02 0.07 0.00 -0.02 15 1 0.01 -0.31 0.03 -0.26 0.04 0.41 -0.25 0.04 0.41 16 1 0.03 -0.23 0.06 -0.45 -0.03 -0.18 -0.46 -0.04 -0.18 25 26 27 A A A Frequencies -- 1283.5589 1289.0218 1293.2736 Red. masses -- 2.0722 1.1010 1.2400 Frc consts -- 2.0115 1.0778 1.2219 IR Inten -- 0.0436 19.3924 8.7643 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.00 0.01 0.00 0.01 -0.02 0.00 2 6 0.00 0.03 0.00 0.00 0.01 0.00 0.01 0.02 0.00 3 1 -0.38 0.26 0.03 -0.02 0.02 0.00 -0.02 0.00 0.00 4 1 0.38 0.26 -0.03 0.02 0.02 0.00 -0.01 0.00 0.00 5 6 0.03 -0.10 0.00 -0.01 -0.01 0.00 -0.01 -0.04 0.00 6 1 0.10 -0.09 -0.12 0.05 -0.02 -0.07 0.03 0.10 -0.04 7 1 0.07 0.04 0.04 0.07 -0.02 0.02 0.06 0.10 0.04 8 6 -0.17 0.08 0.00 -0.03 -0.04 -0.04 0.00 0.08 0.03 9 1 0.09 -0.10 -0.11 0.04 0.10 0.48 0.11 -0.15 -0.41 10 1 0.33 -0.24 0.05 0.27 0.41 -0.01 -0.17 -0.48 0.02 11 6 0.17 0.08 0.00 0.03 -0.04 0.04 0.00 -0.08 0.03 12 1 -0.33 -0.25 -0.05 -0.27 0.41 0.01 -0.17 0.48 0.02 13 1 -0.09 -0.10 0.11 -0.04 0.10 -0.48 0.11 0.15 -0.41 14 6 -0.03 -0.10 0.00 0.01 -0.01 0.00 -0.01 0.04 0.00 15 1 -0.10 -0.09 0.12 -0.04 -0.02 0.07 0.03 -0.10 -0.04 16 1 -0.07 0.04 -0.04 -0.07 -0.02 -0.02 0.06 -0.10 0.04 28 29 30 A A A Frequencies -- 1308.1723 1323.8280 1344.8283 Red. masses -- 1.8236 1.2996 1.7429 Frc consts -- 1.8387 1.3420 1.8572 IR Inten -- 11.6483 4.0087 25.1602 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.00 -0.05 0.04 0.01 0.00 -0.05 0.00 2 6 -0.01 -0.06 0.00 -0.05 -0.04 0.01 0.00 -0.05 0.00 3 1 -0.05 0.06 0.01 0.35 -0.22 -0.03 0.21 -0.17 -0.02 4 1 -0.05 -0.06 0.01 0.35 0.22 -0.03 -0.21 -0.17 0.02 5 6 -0.02 0.14 0.01 0.01 -0.07 -0.02 0.02 0.15 0.02 6 1 -0.01 -0.21 -0.05 -0.01 0.32 0.06 0.03 -0.39 -0.09 7 1 0.05 -0.26 -0.02 0.00 0.24 0.02 0.02 -0.31 -0.03 8 6 0.08 -0.08 0.03 0.05 -0.03 0.01 -0.08 -0.01 -0.01 9 1 -0.28 0.04 -0.35 -0.27 0.15 -0.04 0.24 -0.19 -0.06 10 1 -0.37 -0.07 0.00 -0.21 0.11 -0.01 0.16 -0.12 0.02 11 6 0.08 0.08 0.03 0.05 0.03 0.01 0.08 -0.01 0.01 12 1 -0.37 0.07 0.00 -0.21 -0.11 -0.01 -0.16 -0.12 -0.02 13 1 -0.28 -0.04 -0.35 -0.27 -0.15 -0.04 -0.24 -0.19 0.06 14 6 -0.02 -0.14 0.01 0.01 0.07 -0.02 -0.02 0.15 -0.02 15 1 -0.01 0.21 -0.05 -0.01 -0.32 0.06 -0.03 -0.39 0.09 16 1 0.05 0.26 -0.02 0.00 -0.24 0.03 -0.02 -0.30 0.03 31 32 33 A A A Frequencies -- 1354.3191 1801.0807 2663.7002 Red. masses -- 2.0037 9.2572 1.0776 Frc consts -- 2.1653 17.6929 4.5049 IR Inten -- 1.0902 0.6441 1.3259 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.14 -0.01 0.60 -0.07 -0.04 0.00 0.00 0.00 2 6 0.09 0.14 -0.01 -0.60 -0.07 0.04 0.00 0.00 0.00 3 1 -0.45 0.24 0.03 0.10 0.23 0.00 0.01 0.01 0.00 4 1 -0.45 -0.24 0.03 -0.10 0.23 0.00 -0.01 0.01 0.00 5 6 -0.07 -0.09 0.00 0.06 0.03 0.00 -0.01 0.01 -0.04 6 1 -0.05 0.13 0.05 0.02 0.19 -0.06 0.29 -0.03 0.18 7 1 -0.03 0.07 0.01 0.04 0.11 0.07 -0.16 -0.05 0.38 8 6 0.06 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.02 0.03 9 1 -0.31 0.18 0.00 0.03 -0.02 -0.01 0.14 0.24 -0.06 10 1 -0.18 0.11 -0.01 0.01 0.00 0.00 0.02 -0.02 -0.37 11 6 0.06 0.04 0.00 0.00 0.00 0.00 0.01 -0.02 -0.03 12 1 -0.18 -0.11 -0.01 -0.01 0.00 0.00 -0.02 -0.02 0.36 13 1 -0.31 -0.18 0.00 -0.03 -0.02 0.01 -0.14 0.23 0.06 14 6 -0.07 0.09 0.00 -0.06 0.03 0.00 0.01 0.01 0.04 15 1 -0.05 -0.13 0.05 -0.02 0.19 0.06 -0.29 -0.03 -0.18 16 1 -0.03 -0.07 0.01 -0.04 0.11 -0.07 0.15 -0.05 -0.37 34 35 36 A A A Frequencies -- 2665.6320 2678.0085 2686.5212 Red. masses -- 1.0803 1.0863 1.0897 Frc consts -- 4.5226 4.5900 4.6339 IR Inten -- 26.4755 10.3593 77.7135 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.01 0.02 0.00 0.01 0.01 0.00 0.01 0.01 0.00 4 1 0.01 -0.02 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 5 6 0.01 -0.01 0.05 -0.01 0.01 -0.04 0.01 -0.01 0.02 6 1 -0.35 0.03 -0.21 0.28 -0.03 0.18 -0.21 0.02 -0.13 7 1 0.18 0.06 -0.44 -0.12 -0.04 0.29 0.08 0.02 -0.17 8 6 0.01 0.01 -0.02 0.01 0.02 -0.04 -0.02 -0.03 0.04 9 1 -0.10 -0.17 0.04 -0.18 -0.30 0.08 0.25 0.41 -0.11 10 1 -0.01 0.01 0.23 -0.02 0.03 0.39 0.02 -0.03 -0.39 11 6 0.01 -0.01 -0.02 -0.01 0.02 0.04 -0.02 0.03 0.04 12 1 -0.01 -0.01 0.24 0.02 0.03 -0.39 0.02 0.03 -0.39 13 1 -0.10 0.17 0.04 0.18 -0.30 -0.08 0.25 -0.42 -0.11 14 6 0.01 0.01 0.05 0.01 0.01 0.04 0.01 0.01 0.02 15 1 -0.35 -0.03 -0.22 -0.28 -0.03 -0.17 -0.21 -0.02 -0.13 16 1 0.18 -0.06 -0.44 0.12 -0.03 -0.29 0.08 -0.02 -0.17 37 38 39 A A A Frequencies -- 2738.6307 2740.0712 2743.7326 Red. masses -- 1.0474 1.0490 1.0447 Frc consts -- 4.6285 4.6404 4.6337 IR Inten -- 57.6494 2.5723 25.2778 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 1 -0.04 -0.06 0.00 -0.06 -0.09 0.00 -0.02 -0.03 0.00 4 1 -0.04 0.06 0.00 0.06 -0.09 0.00 0.01 -0.02 0.00 5 6 -0.04 0.00 0.01 0.04 0.00 -0.01 0.00 0.00 0.00 6 1 0.41 -0.05 0.30 -0.41 0.05 -0.30 0.00 0.00 0.00 7 1 0.15 0.06 -0.44 -0.15 -0.06 0.45 0.02 0.00 -0.04 8 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.03 0.02 9 1 0.05 0.09 -0.03 -0.02 -0.04 0.01 -0.27 -0.45 0.15 10 1 0.00 0.00 0.05 0.00 0.00 0.01 0.04 0.00 -0.47 11 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.03 -0.02 12 1 0.00 0.00 0.04 0.00 0.00 -0.01 -0.04 0.00 0.45 13 1 0.05 -0.09 -0.03 0.02 -0.04 -0.01 0.26 -0.43 -0.14 14 6 -0.04 0.00 0.01 -0.04 0.00 0.01 0.00 0.00 0.00 15 1 0.41 0.05 0.30 0.41 0.05 0.29 0.00 0.00 0.00 16 1 0.15 -0.06 -0.44 0.15 -0.06 -0.45 -0.01 0.00 0.04 40 41 42 A A A Frequencies -- 2745.7575 2747.7505 2759.5152 Red. masses -- 1.0665 1.0550 1.0771 Frc consts -- 4.7374 4.6929 4.8325 IR Inten -- 83.6448 25.3996 48.8952 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.00 0.01 0.01 0.00 -0.03 -0.05 0.00 2 6 -0.03 0.04 0.00 0.01 -0.01 0.00 0.03 -0.05 0.00 3 1 0.36 0.57 -0.03 -0.10 -0.16 0.01 0.37 0.59 -0.03 4 1 0.36 -0.57 -0.03 -0.10 0.16 0.01 -0.37 0.59 0.03 5 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 6 1 0.04 0.00 0.03 -0.05 0.00 -0.04 -0.08 0.01 -0.05 7 1 0.00 0.00 0.00 -0.04 -0.01 0.10 -0.02 -0.01 0.06 8 6 0.00 -0.01 -0.01 -0.02 -0.02 -0.03 0.00 0.00 0.00 9 1 0.06 0.10 -0.04 0.21 0.35 -0.12 -0.01 -0.02 0.01 10 1 -0.01 0.00 0.15 -0.04 0.01 0.50 0.00 0.00 -0.02 11 6 -0.01 0.01 -0.01 -0.02 0.03 -0.03 0.00 0.00 0.00 12 1 -0.01 0.00 0.16 -0.04 -0.01 0.52 0.00 0.00 0.02 13 1 0.07 -0.11 -0.04 0.22 -0.36 -0.12 0.01 -0.02 -0.01 14 6 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 15 1 0.04 0.00 0.03 -0.05 0.00 -0.04 0.08 0.01 0.05 16 1 0.00 0.00 0.00 -0.04 0.01 0.10 0.02 -0.01 -0.06 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 383.06233 397.39865 709.15704 X 1.00000 -0.00010 -0.00246 Y 0.00010 1.00000 0.00001 Z 0.00246 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22611 0.21795 0.12214 Rotational constants (GHZ): 4.71135 4.54139 2.54491 Zero-point vibrational energy 356544.3 (Joules/Mol) 85.21614 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 171.87 350.75 494.04 675.48 690.76 (Kelvin) 967.20 1099.25 1159.96 1321.64 1336.90 1356.02 1382.33 1431.63 1478.93 1541.96 1595.43 1614.68 1663.46 1681.54 1704.21 1716.88 1763.95 1824.65 1826.90 1846.75 1854.61 1860.73 1882.17 1904.69 1934.91 1948.56 2591.35 3832.47 3835.25 3853.05 3865.30 3940.27 3942.35 3947.61 3950.53 3953.40 3970.32 Zero-point correction= 0.135801 (Hartree/Particle) Thermal correction to Energy= 0.141496 Thermal correction to Enthalpy= 0.142440 Thermal correction to Gibbs Free Energy= 0.106835 Sum of electronic and zero-point Energies= 0.129616 Sum of electronic and thermal Energies= 0.135311 Sum of electronic and thermal Enthalpies= 0.136255 Sum of electronic and thermal Free Energies= 0.100650 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.790 21.904 74.937 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.182 Vibrational 87.013 15.943 9.626 Vibration 1 0.609 1.933 3.109 Vibration 2 0.659 1.773 1.775 Vibration 3 0.722 1.589 1.196 Vibration 4 0.827 1.318 0.739 Vibration 5 0.836 1.294 0.710 Q Log10(Q) Ln(Q) Total Bot 0.723546D-49 -49.140534 -113.150261 Total V=0 0.210502D+14 13.323257 30.677932 Vib (Bot) 0.210476D-61 -61.676797 -142.016073 Vib (Bot) 1 0.171091D+01 0.233228 0.537028 Vib (Bot) 2 0.802916D+00 -0.095330 -0.219505 Vib (Bot) 3 0.539604D+00 -0.267925 -0.616921 Vib (Bot) 4 0.359433D+00 -0.444382 -1.023227 Vib (Bot) 5 0.348322D+00 -0.458019 -1.054628 Vib (V=0) 0.612342D+01 0.786994 1.812120 Vib (V=0) 1 0.228248D+01 0.358407 0.825262 Vib (V=0) 2 0.144587D+01 0.160130 0.368713 Vib (V=0) 3 0.123564D+01 0.091893 0.211592 Vib (V=0) 4 0.111579D+01 0.047581 0.109559 Vib (V=0) 5 0.110937D+01 0.045075 0.103790 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117616D+06 5.070466 11.675178 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002180 0.000011401 0.000001986 2 6 -0.000010495 -0.000005287 -0.000001755 3 1 -0.000009813 -0.000006193 -0.000004051 4 1 0.000011252 0.000000991 0.000005026 5 6 0.000010255 0.000028480 0.000036031 6 1 0.000012247 -0.000008776 -0.000017055 7 1 -0.000014024 -0.000004496 -0.000022111 8 6 -0.000025628 -0.000042831 0.000028437 9 1 0.000006795 0.000016422 -0.000010983 10 1 0.000001126 0.000007578 -0.000012761 11 6 0.000006551 0.000014698 0.000015625 12 1 0.000000987 0.000001966 -0.000010100 13 1 0.000004559 0.000000537 0.000011564 14 6 0.000029428 -0.000004522 -0.000050614 15 1 -0.000024455 0.000000077 0.000012927 16 1 0.000003394 -0.000010043 0.000017835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050614 RMS 0.000016701 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027535 RMS 0.000007263 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 --- 0.00117 0.00302 0.00700 0.01599 0.01692 Eigenvalues --- 0.02778 0.03062 0.03093 0.03286 0.03378 Eigenvalues --- 0.03420 0.03962 0.04498 0.05968 0.06622 Eigenvalues --- 0.06831 0.07625 0.07641 0.07831 0.09213 Eigenvalues --- 0.09506 0.10803 0.10836 0.14155 0.15160 Eigenvalues --- 0.15896 0.24479 0.24781 0.25344 0.25397 Eigenvalues --- 0.25456 0.25485 0.25957 0.27119 0.27345 Eigenvalues --- 0.27976 0.32126 0.36330 0.36528 0.38196 Eigenvalues --- 0.43746 0.71695 Angle between quadratic step and forces= 75.73 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00051495 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52650 0.00000 0.00000 -0.00001 -0.00001 2.52649 R2 2.05701 -0.00001 0.00000 -0.00003 -0.00003 2.05698 R3 2.83618 0.00001 0.00000 0.00000 0.00000 2.83618 R4 2.05699 0.00000 0.00000 -0.00001 -0.00001 2.05698 R5 2.83626 0.00000 0.00000 -0.00008 -0.00008 2.83618 R6 2.09366 -0.00002 0.00000 -0.00008 -0.00008 2.09358 R7 2.09840 0.00002 0.00000 0.00012 0.00012 2.09851 R8 2.90475 0.00001 0.00000 0.00005 0.00005 2.90481 R9 2.08769 -0.00001 0.00000 -0.00004 -0.00004 2.08765 R10 2.09210 -0.00001 0.00000 -0.00008 -0.00008 2.09202 R11 2.89995 0.00001 0.00000 0.00005 0.00005 2.90000 R12 2.09198 0.00001 0.00000 0.00004 0.00004 2.09202 R13 2.08761 0.00000 0.00000 0.00004 0.00004 2.08765 R14 2.90485 -0.00001 0.00000 -0.00004 -0.00004 2.90481 R15 2.09369 -0.00003 0.00000 -0.00010 -0.00010 2.09358 R16 2.09841 0.00002 0.00000 0.00010 0.00010 2.09851 A1 2.12346 -0.00001 0.00000 -0.00006 -0.00006 2.12340 A2 2.15378 0.00000 0.00000 0.00007 0.00007 2.15385 A3 2.00583 0.00000 0.00000 -0.00001 -0.00001 2.00583 A4 2.12350 -0.00001 0.00000 -0.00010 -0.00010 2.12340 A5 2.15388 0.00000 0.00000 -0.00003 -0.00003 2.15385 A6 2.00569 0.00001 0.00000 0.00013 0.00013 2.00583 A7 1.92038 0.00001 0.00000 0.00016 0.00016 1.92053 A8 1.89549 0.00000 0.00000 0.00004 0.00004 1.89553 A9 1.96372 0.00000 0.00000 0.00002 0.00002 1.96373 A10 1.84916 0.00000 0.00000 -0.00015 -0.00015 1.84901 A11 1.91463 -0.00001 0.00000 -0.00003 -0.00003 1.91460 A12 1.91688 0.00000 0.00000 -0.00004 -0.00004 1.91684 A13 1.92159 0.00000 0.00000 -0.00012 -0.00012 1.92148 A14 1.91186 0.00000 0.00000 -0.00002 -0.00002 1.91183 A15 1.93521 -0.00001 0.00000 0.00000 0.00000 1.93521 A16 1.85577 0.00000 0.00000 0.00023 0.00023 1.85599 A17 1.92476 0.00000 0.00000 -0.00011 -0.00011 1.92465 A18 1.91298 0.00000 0.00000 0.00004 0.00004 1.91302 A19 1.91308 0.00000 0.00000 -0.00006 -0.00006 1.91302 A20 1.92475 0.00000 0.00000 -0.00010 -0.00010 1.92465 A21 1.93494 0.00001 0.00000 0.00027 0.00027 1.93521 A22 1.85593 0.00000 0.00000 0.00006 0.00006 1.85599 A23 1.91186 0.00000 0.00000 -0.00003 -0.00003 1.91183 A24 1.92163 -0.00001 0.00000 -0.00016 -0.00016 1.92148 A25 1.96357 0.00000 0.00000 0.00016 0.00016 1.96373 A26 1.92057 0.00000 0.00000 -0.00004 -0.00004 1.92053 A27 1.89557 0.00000 0.00000 -0.00004 -0.00004 1.89553 A28 1.91458 0.00001 0.00000 0.00002 0.00002 1.91460 A29 1.91695 -0.00001 0.00000 -0.00011 -0.00011 1.91684 A30 1.84901 0.00000 0.00000 0.00000 0.00000 1.84901 D1 0.00858 0.00000 0.00000 -0.00012 -0.00012 0.00846 D2 3.13309 0.00000 0.00000 -0.00012 -0.00012 3.13297 D3 3.13310 0.00000 0.00000 -0.00013 -0.00013 3.13297 D4 -0.02558 0.00000 0.00000 -0.00013 -0.00013 -0.02570 D5 0.27867 -0.00001 0.00000 -0.00074 -0.00074 0.27793 D6 2.41928 0.00000 0.00000 -0.00063 -0.00063 2.41865 D7 -1.84719 0.00000 0.00000 -0.00068 -0.00068 -1.84787 D8 -2.87895 0.00000 0.00000 -0.00075 -0.00075 -2.87970 D9 -0.73833 0.00000 0.00000 -0.00064 -0.00064 -0.73898 D10 1.27837 0.00000 0.00000 -0.00069 -0.00069 1.27768 D11 2.41788 0.00000 0.00000 0.00076 0.00076 2.41865 D12 -1.84856 0.00000 0.00000 0.00069 0.00069 -1.84788 D13 0.27725 0.00001 0.00000 0.00067 0.00067 0.27793 D14 -0.73974 0.00000 0.00000 0.00076 0.00076 -0.73898 D15 1.27700 0.00000 0.00000 0.00068 0.00068 1.27768 D16 -2.88037 0.00000 0.00000 0.00067 0.00067 -2.87970 D17 -2.90625 0.00001 0.00000 -0.00006 -0.00006 -2.90631 D18 1.34212 0.00000 0.00000 -0.00025 -0.00025 1.34187 D19 -0.77140 0.00000 0.00000 -0.00028 -0.00028 -0.77168 D20 1.23307 0.00000 0.00000 -0.00025 -0.00025 1.23282 D21 -0.80174 -0.00001 0.00000 -0.00044 -0.00044 -0.80218 D22 -2.91526 0.00000 0.00000 -0.00047 -0.00047 -2.91573 D23 -0.79263 0.00001 0.00000 -0.00003 -0.00003 -0.79266 D24 -2.82744 0.00000 0.00000 -0.00022 -0.00022 -2.82766 D25 1.34223 0.00001 0.00000 -0.00025 -0.00025 1.34198 D26 -1.07695 0.00000 0.00000 -0.00063 -0.00063 -1.07759 D27 -3.11452 0.00000 0.00000 -0.00061 -0.00062 -3.11513 D28 1.03580 0.00000 0.00000 -0.00053 -0.00053 1.03527 D29 1.05606 -0.00001 0.00000 -0.00086 -0.00086 1.05520 D30 -0.98150 -0.00001 0.00000 -0.00084 -0.00084 -0.98234 D31 -3.11438 -0.00001 0.00000 -0.00076 -0.00076 -3.11513 D32 3.09338 0.00000 0.00000 -0.00063 -0.00063 3.09275 D33 1.05581 0.00000 0.00000 -0.00061 -0.00061 1.05520 D34 -1.07706 0.00000 0.00000 -0.00052 -0.00052 -1.07759 D35 -0.77266 0.00000 0.00000 0.00098 0.00098 -0.77168 D36 -2.91664 0.00000 0.00000 0.00091 0.00091 -2.91573 D37 1.34101 0.00000 0.00000 0.00096 0.00096 1.34198 D38 1.34080 0.00000 0.00000 0.00107 0.00107 1.34187 D39 -0.80318 0.00000 0.00000 0.00100 0.00100 -0.80218 D40 -2.82871 0.00000 0.00000 0.00105 0.00105 -2.82766 D41 -2.90735 0.00000 0.00000 0.00103 0.00103 -2.90632 D42 1.23185 0.00000 0.00000 0.00096 0.00096 1.23282 D43 -0.79367 0.00000 0.00000 0.00101 0.00101 -0.79266 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001924 0.001800 NO RMS Displacement 0.000515 0.001200 YES Predicted change in Energy=-3.790259D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-265|Freq|RPM6|ZDO|C6H10|XY3513|26-Jan-2018| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,0.7192412788,1.2381277149,0.2347762066|C,-0.594 4857082,1.3150854907,-0.0011746723|H,1.3208748779,2.1275985933,0.41299 57643|H,-1.1144458314,2.2708710174,-0.0324558514|C,-1.4588607483,0.116 1583646,-0.2620928766|H,-2.4239300087,0.2206747667,0.2719515574|H,-1.7 098928792,0.0890075582,-1.3434282723|C,-0.7792519726,-1.1999729792,0.1 486349683|H,-1.3303580175,-2.0595623617,-0.273124903|H,-0.8232663063,- 1.3117377583,1.2491895984|C,0.6837957492,-1.227533452,-0.3136388179|H, 0.7256969725,-1.1658453153,-1.4181527913|H,1.1544213022,-2.1882239019, 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0.00001125,-0.00000099,-0.00000503,-0.00001026,-0.00002848,-0.00003603 ,-0.00001225,0.00000878,0.00001706,0.00001402,0.00000450,0.00002211,0. 00002563,0.00004283,-0.00002844,-0.00000680,-0.00001642,0.00001098,-0. 00000113,-0.00000758,0.00001276,-0.00000655,-0.00001470,-0.00001563,-0 .00000099,-0.00000197,0.00001010,-0.00000456,-0.00000054,-0.00001156,- 0.00002943,0.00000452,0.00005061,0.00002445,-0.00000008,-0.00001293,-0 .00000339,0.00001004,-0.00001783|||@ I FIND THAT THE THREE TRULY GREAT TIMES FOR THINKING THOUGHTS ARE WHEN I AM STANDING IN THE SHOWER, SITTING ON THE JOHN, OR WALKING. -- COLIN FLETCHER Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 26 14:56:02 2018.