Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8388. 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 06-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EXCERSIE 1\product.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=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 -1.08359 0.387 0. C 0.31157 0.387 0. C 1.00911 1.59475 0. C 0.31145 2.80326 -0.0012 C -1.08337 2.80318 -0.00168 C -1.78097 1.59497 -0.00068 H -1.39979 -0.16114 -0.86283 H 0.62772 -0.16069 0.86313 H 1.64073 1.59511 0.86368 H 0.86165 3.7554 -0.00126 H -1.63349 3.75546 -0.00263 H -2.41354 1.59439 -0.86367 H 1.64222 1.59426 -0.8626 H 0.62772 -0.16069 -0.86313 H -1.39979 -0.16016 0.86344 H -2.41316 1.59559 0.86259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,6) 1.3948 estimate D2E/DX2 ! ! R3 R(1,7) 1.07 estimate D2E/DX2 ! ! R4 R(1,15) 1.07 estimate D2E/DX2 ! ! R5 R(2,3) 1.3947 estimate D2E/DX2 ! ! R6 R(2,8) 1.07 estimate D2E/DX2 ! ! R7 R(2,14) 1.07 estimate D2E/DX2 ! ! R8 R(3,4) 1.3954 estimate D2E/DX2 ! ! R9 R(3,9) 1.07 estimate D2E/DX2 ! ! R10 R(3,13) 1.07 estimate D2E/DX2 ! ! R11 R(4,5) 1.3948 estimate D2E/DX2 ! ! R12 R(4,10) 1.0997 estimate D2E/DX2 ! ! R13 R(5,6) 1.3951 estimate D2E/DX2 ! ! R14 R(5,11) 1.0998 estimate D2E/DX2 ! ! R15 R(6,12) 1.07 estimate D2E/DX2 ! ! R16 R(6,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,7) 107.1881 estimate D2E/DX2 ! ! A3 A(2,1,15) 107.1881 estimate D2E/DX2 ! ! A4 A(6,1,7) 107.1881 estimate D2E/DX2 ! ! A5 A(6,1,15) 107.1881 estimate D2E/DX2 ! ! A6 A(7,1,15) 107.5433 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0086 estimate D2E/DX2 ! ! A8 A(1,2,8) 107.1857 estimate D2E/DX2 ! ! A9 A(1,2,14) 107.1857 estimate D2E/DX2 ! ! A10 A(3,2,8) 107.1857 estimate D2E/DX2 ! ! A11 A(3,2,14) 107.1857 estimate D2E/DX2 ! ! A12 A(8,2,14) 107.5417 estimate D2E/DX2 ! ! A13 A(2,3,4) 119.9942 estimate D2E/DX2 ! ! A14 A(2,3,9) 107.1891 estimate D2E/DX2 ! ! A15 A(2,3,13) 107.1891 estimate D2E/DX2 ! ! A16 A(4,3,9) 107.1891 estimate D2E/DX2 ! ! A17 A(4,3,13) 107.1891 estimate D2E/DX2 ! ! A18 A(9,3,13) 107.544 estimate D2E/DX2 ! ! A19 A(3,4,5) 119.994 estimate D2E/DX2 ! ! A20 A(3,4,10) 119.9811 estimate D2E/DX2 ! ! A21 A(5,4,10) 120.0249 estimate D2E/DX2 ! ! A22 A(4,5,6) 120.0047 estimate D2E/DX2 ! ! A23 A(4,5,11) 120.0113 estimate D2E/DX2 ! ! A24 A(6,5,11) 119.984 estimate D2E/DX2 ! ! A25 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A26 A(1,6,12) 107.1877 estimate D2E/DX2 ! ! A27 A(1,6,16) 107.1877 estimate D2E/DX2 ! ! A28 A(5,6,12) 107.1877 estimate D2E/DX2 ! ! A29 A(5,6,16) 107.1877 estimate D2E/DX2 ! ! A30 A(12,6,16) 107.5431 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0323 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 122.4291 estimate D2E/DX2 ! ! D3 D(6,1,2,14) -122.3644 estimate D2E/DX2 ! ! D4 D(7,1,2,3) 122.427 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -115.1763 estimate D2E/DX2 ! ! D6 D(7,1,2,14) 0.0302 estimate D2E/DX2 ! ! D7 D(15,1,2,3) -122.3623 estimate D2E/DX2 ! ! D8 D(15,1,2,8) 0.0345 estimate D2E/DX2 ! ! D9 D(15,1,2,14) 115.241 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 0.0149 estimate D2E/DX2 ! ! D11 D(2,1,6,12) 122.4098 estimate D2E/DX2 ! ! D12 D(2,1,6,16) -122.3801 estimate D2E/DX2 ! ! D13 D(7,1,6,5) -122.3797 estimate D2E/DX2 ! ! D14 D(7,1,6,12) 0.0152 estimate D2E/DX2 ! ! D15 D(7,1,6,16) 115.2253 estimate D2E/DX2 ! ! D16 D(15,1,6,5) 122.4095 estimate D2E/DX2 ! ! D17 D(15,1,6,12) -115.1955 estimate D2E/DX2 ! ! D18 D(15,1,6,16) 0.0146 estimate D2E/DX2 ! ! D19 D(1,2,3,4) -0.0568 estimate D2E/DX2 ! ! D20 D(1,2,3,9) 122.3369 estimate D2E/DX2 ! ! D21 D(1,2,3,13) -122.4506 estimate D2E/DX2 ! ! D22 D(8,2,3,4) -122.4536 estimate D2E/DX2 ! ! D23 D(8,2,3,9) -0.0599 estimate D2E/DX2 ! ! D24 D(8,2,3,13) 115.1527 estimate D2E/DX2 ! ! D25 D(14,2,3,4) 122.3399 estimate D2E/DX2 ! ! D26 D(14,2,3,9) -115.2664 estimate D2E/DX2 ! ! D27 D(14,2,3,13) -0.0538 estimate D2E/DX2 ! ! D28 D(2,3,4,5) 0.0341 estimate D2E/DX2 ! ! D29 D(2,3,4,10) -179.9964 estimate D2E/DX2 ! ! D30 D(9,3,4,5) -122.3596 estimate D2E/DX2 ! ! D31 D(9,3,4,10) 57.6098 estimate D2E/DX2 ! ! D32 D(13,3,4,5) 122.4278 estimate D2E/DX2 ! ! D33 D(13,3,4,10) -57.6027 estimate D2E/DX2 ! ! D34 D(3,4,5,6) 0.0131 estimate D2E/DX2 ! ! D35 D(3,4,5,11) -179.9995 estimate D2E/DX2 ! ! D36 D(10,4,5,6) -179.9563 estimate D2E/DX2 ! ! D37 D(10,4,5,11) 0.0311 estimate D2E/DX2 ! ! D38 D(4,5,6,1) -0.0376 estimate D2E/DX2 ! ! D39 D(4,5,6,12) -122.4326 estimate D2E/DX2 ! ! D40 D(4,5,6,16) 122.3573 estimate D2E/DX2 ! ! D41 D(11,5,6,1) 179.975 estimate D2E/DX2 ! ! D42 D(11,5,6,12) 57.5801 estimate D2E/DX2 ! ! D43 D(11,5,6,16) -57.63 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 -1.083591 0.386997 0.000000 2 6 0 0.311569 0.386997 0.000000 3 6 0 1.009107 1.594748 0.000000 4 6 0 0.311453 2.803257 -0.001199 5 6 0 -1.083372 2.803179 -0.001678 6 6 0 -1.780973 1.594973 -0.000682 7 1 0 -1.399786 -0.161139 -0.862826 8 1 0 0.627721 -0.160691 0.863126 9 1 0 1.640735 1.595113 0.863682 10 1 0 0.861653 3.755400 -0.001258 11 1 0 -1.633494 3.755460 -0.002631 12 1 0 -2.413544 1.594390 -0.863673 13 1 0 1.642218 1.594257 -0.862595 14 1 0 0.627721 -0.160691 -0.863126 15 1 0 -1.399786 -0.160164 0.863444 16 1 0 -2.413156 1.595589 0.862594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.790065 2.416260 1.395427 0.000000 5 C 2.416183 2.789946 2.416356 1.394825 0.000000 6 C 1.394829 2.416183 2.790080 2.416236 1.395138 7 H 1.070000 1.993403 3.103284 3.529643 3.103042 8 H 1.993374 1.070000 1.992989 3.103557 3.529908 9 H 3.102812 1.993031 1.070000 1.993645 3.103068 10 H 3.889745 3.413024 2.165678 1.099680 2.165606 11 H 3.413055 3.889707 3.413506 2.165528 1.099761 12 H 1.993115 3.103220 3.529939 3.103358 1.993380 13 H 3.103479 1.993031 1.070000 1.993645 3.103468 14 H 1.993374 1.070000 1.992989 3.102890 3.529087 15 H 1.070000 1.993403 3.102905 3.529562 3.103217 16 H 1.993115 3.103045 3.529299 3.102917 1.993380 6 7 8 9 10 6 C 0.000000 7 H 1.993119 0.000000 8 H 3.103277 2.662648 0.000000 9 H 3.529194 3.912801 2.027078 0.000000 10 H 3.413344 4.603877 4.017169 2.453962 0.000000 11 H 2.165516 4.016752 4.604222 4.017234 2.495147 12 H 1.070000 2.027212 3.912983 4.406919 4.017541 13 H 3.530033 3.512150 2.662171 1.726278 2.453920 14 H 3.102897 2.027507 1.726252 2.662876 4.016628 15 H 1.993119 1.726270 2.027507 3.510807 4.603635 16 H 1.070000 2.662721 3.511617 4.053891 4.016888 11 12 13 14 15 11 H 0.000000 12 H 2.453588 0.000000 13 H 4.017540 4.055762 0.000000 14 H 4.603236 3.511354 2.027077 0.000000 15 H 4.017066 2.662537 3.912926 2.663049 0.000000 16 H 2.453880 1.726267 4.407078 3.912743 2.027212 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 -0.696795 -1.149775 0.000034 2 6 0 0.698364 -1.148771 -0.000290 3 6 0 1.395033 0.059481 0.000245 4 6 0 0.696510 1.267488 -0.000095 5 6 0 -0.698315 1.266407 -0.000250 6 6 0 -1.395046 0.057699 0.000211 7 1 0 -1.012797 -1.697640 -0.863034 8 1 0 1.015111 -1.696729 0.862446 9 1 0 2.026862 0.059803 0.863780 10 1 0 1.246025 2.220027 0.000268 11 1 0 -1.249122 2.218293 -0.000526 12 1 0 -2.027817 0.057159 -0.862633 13 1 0 2.027944 0.059943 -0.862497 14 1 0 1.014710 -1.695733 -0.863805 15 1 0 -1.012396 -1.697661 0.863236 16 1 0 -2.027028 0.057363 0.863633 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1670595 5.0580169 2.7213194 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.316752520434 -2.172759733837 0.000064582009 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 1.319717037899 -2.170863162544 -0.000547561291 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 2.636230945768 0.112402722688 0.000462950645 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.316213266840 2.395205711573 -0.000179334981 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -1.319623337949 2.393162719106 -0.000472602337 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -2.636255242333 0.109035837786 0.000398584240 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -1.913908279200 -3.208075249485 -1.630897992638 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 1.918282238141 -3.206352832820 1.629787680116 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 3.830213466107 0.113010503245 1.632307759066 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 2.354646166439 4.195242458721 0.000505692071 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 -2.360497662810 4.191965452151 -0.000994060121 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 -3.832019477634 0.108015781975 -1.630140907906 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 3.832258428545 0.113275156969 -1.629883519523 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 1.917523471082 -3.204471597341 -1.632354298476 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 -1.913150828821 -3.208114759475 1.631279233512 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 -3.830528420596 0.108400517426 1.632030704188 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 150.9650369986 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.979615963021E-01 A.U. after 12 cycles NFock= 11 Conv=0.56D-08 -V/T= 1.0045 ********************************************************************** 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 -- -1.17724 -1.03296 -0.98244 -0.80971 -0.79384 Alpha occ. eigenvalues -- -0.64993 -0.63620 -0.58241 -0.55193 -0.54398 Alpha occ. eigenvalues -- -0.49097 -0.48254 -0.48197 -0.41646 -0.41042 Alpha occ. eigenvalues -- -0.39018 -0.32378 Alpha virt. eigenvalues -- 0.05030 0.16096 0.16213 0.18872 0.19240 Alpha virt. eigenvalues -- 0.19672 0.19998 0.21257 0.22489 0.22785 Alpha virt. eigenvalues -- 0.22949 0.23877 0.24167 0.24667 0.25841 Alpha virt. eigenvalues -- 0.26027 0.26524 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17724 -1.03296 -0.98244 -0.80971 -0.79384 1 1 C 1S 0.43024 0.24915 -0.31443 -0.14524 -0.30730 2 1PX 0.06493 -0.17658 -0.09644 -0.20635 0.19161 3 1PY 0.07877 0.08867 0.12495 0.16542 0.04691 4 1PZ -0.00001 0.00003 0.00003 0.00010 -0.00008 5 2 C 1S 0.43026 -0.24963 -0.31402 -0.14450 0.30764 6 1PX -0.06503 -0.17637 0.09655 0.20659 0.19115 7 1PY 0.07866 -0.08879 0.12521 0.16562 -0.04714 8 1PZ 0.00005 -0.00003 0.00000 0.00009 -0.00007 9 3 C 1S 0.35313 -0.45969 0.15943 0.31650 -0.08029 10 1PX -0.09779 -0.01363 -0.02327 0.16541 -0.01670 11 1PY -0.05076 0.02713 0.21304 -0.04492 -0.33422 12 1PZ -0.00004 0.00003 0.00001 0.00007 -0.00008 13 4 C 1S 0.23418 -0.18624 0.45357 -0.28349 -0.30703 14 1PX -0.02779 -0.13946 -0.08600 0.23928 -0.21382 15 1PY -0.11273 0.09466 -0.01551 -0.17689 0.00808 16 1PZ 0.00002 -0.00003 0.00004 0.00006 -0.00009 17 5 C 1S 0.23428 0.18680 0.45341 -0.28273 0.30753 18 1PX 0.02789 -0.13928 0.08615 -0.23956 -0.21331 19 1PY -0.11273 -0.09492 -0.01526 -0.17729 -0.00795 20 1PZ 0.00004 0.00003 0.00005 0.00005 -0.00001 21 6 C 1S 0.35321 0.45985 0.15888 0.31665 0.07945 22 1PX 0.09786 -0.01359 0.02305 -0.16540 -0.01676 23 1PY -0.05056 -0.02682 0.21322 -0.04439 0.33431 24 1PZ -0.00002 -0.00001 -0.00001 0.00008 -0.00006 25 7 H 1S 0.17114 0.11624 -0.16001 -0.07743 -0.18216 26 8 H 1S 0.17115 -0.11647 -0.15983 -0.07697 0.18238 27 9 H 1S 0.13618 -0.21223 0.06470 0.19531 -0.04190 28 10 H 1S 0.05982 -0.07795 0.17959 -0.14965 -0.19536 29 11 H 1S 0.05985 0.07815 0.17952 -0.14919 0.19562 30 12 H 1S 0.13619 0.21232 0.06442 0.19540 0.04138 31 13 H 1S 0.13616 -0.21226 0.06470 0.19533 -0.04185 32 14 H 1S 0.17115 -0.11646 -0.15979 -0.07700 0.18238 33 15 H 1S 0.17114 0.11622 -0.16000 -0.07738 -0.18220 34 16 H 1S 0.13621 0.21230 0.06444 0.19540 0.04135 6 7 8 9 10 O O O O O Eigenvalues -- -0.64993 -0.63620 -0.58241 -0.55193 -0.54398 1 1 C 1S 0.00004 0.00483 -0.20659 0.00023 -0.00106 2 1PX 0.00015 0.15981 0.08832 -0.00070 0.35854 3 1PY -0.00010 0.29534 0.17621 0.00004 -0.20300 4 1PZ 0.44250 0.00001 0.00034 0.26759 0.00029 5 2 C 1S -0.00004 0.00484 0.20660 -0.00022 -0.00108 6 1PX 0.00001 -0.16023 0.08847 0.00055 -0.35826 7 1PY -0.00010 0.29512 -0.17595 0.00059 -0.20351 8 1PZ 0.44252 0.00003 -0.00032 -0.26772 -0.00053 9 3 C 1S 0.00002 0.00097 -0.19659 0.00017 0.00460 10 1PX -0.00005 -0.33354 -0.20467 0.00038 0.00501 11 1PY -0.00017 -0.01793 0.05120 -0.00062 0.41111 12 1PZ 0.33340 -0.00007 -0.00047 -0.47411 -0.00061 13 4 C 1S -0.00010 -0.05028 0.26460 -0.00026 -0.00471 14 1PX -0.00017 -0.16330 0.15053 -0.00068 0.34466 15 1PY 0.00007 -0.32554 0.18218 0.00005 -0.20553 16 1PZ 0.14701 -0.00003 0.00003 -0.10666 0.00005 17 5 C 1S 0.00010 -0.05024 -0.26461 0.00029 -0.00473 18 1PX 0.00002 0.16379 0.15063 0.00041 -0.34432 19 1PY 0.00012 -0.32532 -0.18191 0.00061 -0.20616 20 1PZ 0.14706 0.00007 0.00030 0.10687 0.00035 21 6 C 1S -0.00007 0.00096 0.19659 -0.00022 0.00456 22 1PX 0.00013 0.33364 -0.20455 0.00033 -0.00538 23 1PY 0.00008 -0.01752 -0.05158 -0.00056 0.41112 24 1PZ 0.33341 0.00000 0.00074 0.47422 0.00084 25 7 H 1S -0.23490 -0.13598 -0.17664 -0.15317 -0.00205 26 8 H 1S 0.23487 -0.13605 0.17627 -0.15363 -0.00211 27 9 H 1S 0.17472 -0.13614 -0.17456 -0.26913 0.00481 28 10 H 1S -0.00004 -0.25759 0.29411 -0.00037 -0.00650 29 11 H 1S 0.00008 -0.25758 -0.29401 0.00036 -0.00664 30 12 H 1S -0.17467 -0.13633 0.17400 -0.26947 0.00457 31 13 H 1S -0.17458 -0.13629 -0.17418 0.26937 0.00556 32 14 H 1S -0.23504 -0.13586 0.17648 0.15336 -0.00154 33 15 H 1S 0.23499 -0.13594 -0.17624 0.15368 -0.00161 34 16 H 1S 0.17463 -0.13617 0.17470 0.26916 0.00558 11 12 13 14 15 O O O O O Eigenvalues -- -0.49097 -0.48254 -0.48197 -0.41646 -0.41042 1 1 C 1S 0.08287 0.05372 -0.00050 0.02100 -0.00629 2 1PX 0.26411 -0.00211 -0.00016 0.02654 0.39244 3 1PY 0.33542 0.25091 -0.00235 -0.36682 -0.00663 4 1PZ 0.00001 -0.00308 -0.32714 -0.00019 -0.00020 5 2 C 1S 0.08294 -0.05352 0.00046 -0.02094 -0.00644 6 1PX -0.26460 -0.00228 0.00002 0.02907 -0.39221 7 1PY 0.33577 -0.25003 0.00242 0.36691 -0.00441 8 1PZ 0.00001 -0.00307 -0.32688 0.00024 0.00019 9 3 C 1S 0.01342 -0.08460 0.00083 0.02169 0.01665 10 1PX -0.05097 0.48432 -0.00447 -0.04523 0.33930 11 1PY -0.14646 -0.02343 0.00009 -0.38125 -0.03382 12 1PZ -0.00002 0.00340 0.35835 -0.00022 -0.00005 13 4 C 1S -0.06249 -0.05824 0.00041 0.01712 -0.02744 14 1PX 0.27773 0.00483 -0.00033 -0.00642 -0.35171 15 1PY 0.29476 0.29500 -0.00265 0.31698 0.06043 16 1PZ 0.00005 0.00285 0.30567 0.00003 -0.00027 17 5 C 1S -0.06252 0.05807 -0.00053 -0.01692 -0.02759 18 1PX -0.27825 0.00461 0.00010 -0.00859 0.35156 19 1PY 0.29516 -0.29412 0.00294 -0.31741 0.05847 20 1PZ -0.00008 0.00294 0.30571 0.00024 -0.00009 21 6 C 1S 0.01313 0.08462 -0.00083 -0.02184 0.01651 22 1PX 0.04998 0.48442 -0.00445 -0.04314 -0.33956 23 1PY -0.14641 0.02350 -0.00028 0.38137 -0.03137 24 1PZ 0.00005 0.00323 0.35825 0.00001 0.00014 25 7 H 1S -0.15165 -0.07118 0.20118 0.16348 -0.09964 26 8 H 1S -0.15202 0.07091 -0.20095 -0.16259 -0.10086 27 9 H 1S -0.01763 0.18064 0.21169 -0.01371 0.17920 28 10 H 1S 0.26731 0.16547 -0.00160 0.24936 -0.12941 29 11 H 1S 0.26786 -0.16475 0.00156 -0.24841 -0.13134 30 12 H 1S -0.01727 -0.18092 -0.21145 0.01221 0.17950 31 13 H 1S -0.01764 0.17697 -0.21474 -0.01351 0.17956 32 14 H 1S -0.15172 0.07449 0.19966 -0.16262 -0.10098 33 15 H 1S -0.15157 -0.07495 -0.19975 0.16324 -0.09978 34 16 H 1S -0.01720 -0.17681 0.21483 0.01225 0.17947 16 17 18 19 20 O O V V V Eigenvalues -- -0.39018 -0.32378 0.05030 0.16096 0.16213 1 1 C 1S 0.00002 0.00004 -0.00004 0.05720 0.08501 2 1PX -0.00013 0.00005 0.00005 0.50352 -0.09079 3 1PY 0.00015 0.00009 -0.00007 -0.09064 0.37572 4 1PZ -0.44554 0.05676 -0.00873 -0.00011 0.00004 5 2 C 1S 0.00002 0.00002 0.00002 -0.05926 0.08351 6 1PX 0.00012 -0.00002 0.00003 0.50104 0.10253 7 1PY -0.00017 0.00000 0.00003 0.08230 0.37778 8 1PZ 0.44564 0.05674 0.00873 -0.00005 0.00016 9 3 C 1S 0.00002 0.00001 0.00000 -0.07753 -0.07500 10 1PX -0.00012 0.00008 0.00001 0.27103 0.10932 11 1PY 0.00009 0.00006 0.00001 0.02367 0.43347 12 1PZ -0.24431 -0.22115 -0.03367 0.00013 0.00012 13 4 C 1S 0.00004 -0.00007 -0.00010 0.03671 -0.05801 14 1PX 0.00019 -0.00021 -0.00017 0.25230 -0.05722 15 1PY -0.00019 -0.00008 -0.00003 -0.09712 0.22648 16 1PZ -0.07894 0.61864 0.68711 0.00005 0.00001 17 5 C 1S -0.00002 0.00000 0.00005 -0.03530 -0.05880 18 1PX -0.00012 0.00003 0.00005 0.25068 0.06287 19 1PY 0.00019 0.00024 -0.00022 0.09190 0.22882 20 1PZ 0.07891 0.61857 -0.68711 0.00001 -0.00013 21 6 C 1S 0.00001 -0.00003 -0.00002 0.07926 -0.07321 22 1PX 0.00017 -0.00010 -0.00002 0.27356 -0.10338 23 1PY -0.00011 -0.00012 -0.00007 -0.03381 0.43261 24 1PZ 0.24416 -0.22124 0.03369 -0.00009 -0.00001 25 7 H 1S 0.30198 -0.04072 0.00758 0.09405 0.15569 26 8 H 1S 0.30206 0.04065 0.00756 -0.09778 0.15338 27 9 H 1S -0.16310 -0.17589 -0.11522 -0.16171 -0.02411 28 10 H 1S -0.00006 -0.00007 0.00011 -0.10398 -0.17345 29 11 H 1S 0.00018 0.00003 0.00001 0.10820 -0.17105 30 12 H 1S -0.16288 0.17589 -0.11520 0.16240 -0.02013 31 13 H 1S 0.16283 0.17582 0.11515 -0.16189 -0.02405 32 14 H 1S -0.30212 -0.04068 -0.00759 -0.09769 0.15327 33 15 H 1S -0.30209 0.04064 -0.00758 0.09404 0.15563 34 16 H 1S 0.16284 -0.17594 0.11530 0.16229 -0.02010 21 22 23 24 25 V V V V V Eigenvalues -- 0.18872 0.19240 0.19672 0.19998 0.21257 1 1 C 1S -0.07039 -0.10651 -0.00051 -0.19580 -0.00002 2 1PX 0.17873 0.03970 -0.00055 -0.33824 -0.00002 3 1PY -0.29825 -0.17998 -0.00075 -0.30443 0.00003 4 1PZ 0.00005 -0.00045 0.36231 -0.00067 0.24638 5 2 C 1S 0.06934 -0.10695 0.00024 0.19585 -0.00002 6 1PX 0.17791 -0.04145 -0.00062 -0.33862 -0.00017 7 1PY 0.29671 -0.18261 0.00008 0.30439 0.00018 8 1PZ 0.00016 -0.00058 0.36234 -0.00037 -0.24650 9 3 C 1S -0.01124 0.16565 0.00007 -0.05853 -0.00001 10 1PX -0.02293 -0.44844 -0.00035 0.19174 0.00019 11 1PY 0.46331 0.12240 0.00020 0.06672 0.00005 12 1PZ 0.00003 -0.00054 0.22725 -0.00022 -0.37667 13 4 C 1S -0.11327 -0.20167 -0.00044 -0.13904 -0.00028 14 1PX -0.28229 -0.11866 0.00054 0.36329 0.00013 15 1PY 0.24474 0.30468 0.00038 0.02456 -0.00005 16 1PZ -0.00015 0.00002 -0.02734 0.00009 0.08616 17 5 C 1S 0.11131 -0.20234 -0.00007 0.13910 0.00015 18 1PX -0.28072 0.12149 0.00082 0.36331 0.00025 19 1PY -0.24222 0.30703 0.00039 -0.02449 -0.00015 20 1PZ 0.00011 -0.00006 -0.02738 0.00012 -0.08619 21 6 C 1S 0.01296 0.16546 0.00034 0.05820 -0.00007 22 1PX -0.01812 0.44865 0.00105 0.19126 0.00007 23 1PY -0.46214 0.12720 0.00015 -0.06646 0.00004 24 1PZ 0.00009 -0.00047 0.22729 -0.00058 0.37685 25 7 H 1S -0.05995 -0.00991 0.33710 -0.13126 0.21142 26 8 H 1S 0.05997 -0.00949 -0.33714 0.13132 0.21157 27 9 H 1S 0.02536 0.17059 -0.21051 -0.08209 0.31656 28 10 H 1S 0.02367 -0.05270 -0.00027 -0.10132 0.00018 29 11 H 1S -0.02406 -0.05243 0.00014 0.10164 0.00010 30 12 H 1S -0.02389 0.17055 0.21096 0.08183 0.31666 31 13 H 1S 0.02538 0.17008 0.21064 -0.08270 -0.31649 32 14 H 1S 0.06002 -0.01046 0.33761 0.13022 -0.21146 33 15 H 1S -0.06016 -0.00905 -0.33759 -0.12990 -0.21139 34 16 H 1S -0.02393 0.17101 -0.21024 0.08272 -0.31667 26 27 28 29 30 V V V V V Eigenvalues -- 0.22489 0.22785 0.22949 0.23877 0.24167 1 1 C 1S -0.14412 0.00030 -0.02997 0.00727 0.00007 2 1PX 0.05489 -0.00015 -0.06593 0.08864 -0.00022 3 1PY 0.14202 -0.00034 -0.10690 0.13258 -0.00004 4 1PZ -0.00057 -0.25063 0.00014 -0.00012 -0.41105 5 2 C 1S -0.14417 0.00030 0.03020 -0.00662 0.00016 6 1PX -0.05497 0.00010 -0.06598 0.08914 0.00010 7 1PY 0.14171 -0.00015 0.10656 -0.13287 -0.00020 8 1PZ -0.00045 -0.25031 -0.00001 0.00012 0.41114 9 3 C 1S -0.12034 0.00024 -0.13009 -0.02503 0.00012 10 1PX -0.04751 -0.00010 0.11652 -0.28281 0.00024 11 1PY 0.05262 -0.00018 -0.08629 0.04299 0.00021 12 1PZ 0.00099 0.39987 -0.00016 -0.00019 -0.26924 13 4 C 1S -0.24332 0.00067 0.50169 -0.10812 -0.00012 14 1PX -0.18146 0.00043 -0.17286 0.31417 -0.00031 15 1PY -0.25259 0.00063 0.11894 0.34588 -0.00008 16 1PZ -0.00024 -0.03877 0.00011 0.00009 0.05311 17 5 C 1S -0.24435 0.00045 -0.50120 0.10803 -0.00022 18 1PX 0.18156 -0.00044 -0.17309 0.31483 -0.00001 19 1PY -0.25312 0.00045 -0.11846 -0.34512 0.00002 20 1PZ 0.00006 -0.03880 -0.00004 0.00009 -0.05311 21 6 C 1S -0.12017 0.00029 0.13031 0.02579 0.00011 22 1PX 0.04717 0.00005 0.11654 -0.28318 0.00013 23 1PY 0.05291 -0.00010 0.08645 -0.04300 0.00017 24 1PZ 0.00070 0.39982 -0.00008 0.00007 0.26901 25 7 H 1S 0.16769 -0.19841 -0.04208 0.08264 -0.30078 26 8 H 1S 0.16846 0.19744 0.04197 -0.08347 -0.30082 27 9 H 1S 0.09758 -0.31452 0.02921 0.15826 0.19348 28 10 H 1S 0.45156 -0.00114 -0.38094 -0.31283 0.00025 29 11 H 1S 0.45275 -0.00086 0.37979 0.31270 0.00011 30 12 H 1S 0.09871 0.31400 -0.02913 -0.15893 0.19335 31 13 H 1S 0.09922 0.31408 0.02889 0.15822 -0.19370 32 14 H 1S 0.16757 -0.19816 0.04185 -0.08318 0.30069 33 15 H 1S 0.16859 0.19770 -0.04229 0.08280 0.30060 34 16 H 1S 0.09753 -0.31449 -0.02908 -0.15885 -0.19346 31 32 33 34 V V V V Eigenvalues -- 0.24667 0.25841 0.26027 0.26524 1 1 C 1S 0.23933 -0.29072 -0.30300 -0.40623 2 1PX -0.12442 -0.11269 0.19104 -0.00574 3 1PY -0.12113 0.20928 0.00594 -0.01059 4 1PZ 0.00024 0.00007 -0.00004 0.00001 5 2 C 1S 0.23927 0.29033 -0.30258 0.40689 6 1PX 0.12426 -0.11265 -0.19107 -0.00534 7 1PY -0.12090 -0.20937 0.00581 0.01052 8 1PZ -0.00032 -0.00011 0.00006 -0.00005 9 3 C 1S 0.25636 0.31629 0.36878 -0.32981 10 1PX 0.11235 0.12607 0.07850 0.01655 11 1PY 0.20631 0.07839 -0.09846 0.06425 12 1PZ 0.00027 0.00007 0.00001 0.00001 13 4 C 1S -0.21882 0.00368 -0.02166 0.02659 14 1PX -0.19162 -0.09415 -0.02427 -0.00535 15 1PY -0.00633 0.18300 0.08644 -0.18615 16 1PZ -0.00013 -0.00004 0.00000 0.00000 17 5 C 1S -0.21924 -0.00338 -0.02180 -0.02680 18 1PX 0.19094 -0.09411 0.02423 -0.00547 19 1PY -0.00558 -0.18311 0.08709 0.18605 20 1PZ 0.00003 0.00006 -0.00003 -0.00005 21 6 C 1S 0.25587 -0.31622 0.36956 0.32939 22 1PX -0.11184 0.12608 -0.07837 0.01671 23 1PY 0.20639 -0.07854 -0.09844 -0.06384 24 1PZ -0.00012 -0.00005 0.00004 0.00001 25 7 H 1S -0.20141 0.21513 0.21177 0.23535 26 8 H 1S -0.20122 -0.21480 0.21152 -0.23576 27 9 H 1S -0.19651 -0.21891 -0.24546 0.18210 28 10 H 1S 0.22210 -0.08021 -0.02707 0.09487 29 11 H 1S 0.22170 0.07994 -0.02733 -0.09464 30 12 H 1S -0.19581 0.21881 -0.24591 -0.18180 31 13 H 1S -0.19627 -0.21892 -0.24549 0.18209 32 14 H 1S -0.20154 -0.21484 0.21156 -0.23584 33 15 H 1S -0.20171 0.21508 0.21176 0.23534 34 16 H 1S -0.19560 0.21882 -0.24590 -0.18181 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.02904 2 1PX -0.02528 1.02073 3 1PY -0.04579 0.03592 1.05761 4 1PZ 0.00000 0.00003 -0.00001 1.15234 5 2 C 1S 0.21810 0.45728 0.04643 -0.00010 1.02901 6 1PX -0.45734 -0.71533 -0.04390 0.00018 0.02533 7 1PY 0.04579 0.04275 0.10388 0.00001 -0.04574 8 1PZ 0.00013 0.00021 0.00001 0.07158 -0.00003 9 3 C 1S 0.00701 0.00662 -0.00904 -0.00001 0.22131 10 1PX 0.00467 0.01771 -0.00411 -0.00001 -0.27139 11 1PY -0.01024 0.00726 0.01452 0.00002 -0.36897 12 1PZ -0.00002 -0.00001 0.00000 -0.00056 -0.00019 13 4 C 1S -0.03084 -0.01807 -0.02327 0.00000 0.00702 14 1PX 0.00879 -0.02664 0.02327 0.00000 0.00924 15 1PY 0.02146 0.03047 0.00518 0.00000 -0.00260 16 1PZ 0.00003 -0.00004 0.00006 0.01359 0.00001 17 5 C 1S 0.00702 -0.01047 -0.00237 0.00001 -0.03083 18 1PX -0.00923 0.01385 0.00887 -0.00001 -0.00882 19 1PY -0.00261 -0.00581 0.01211 -0.00001 0.02143 20 1PZ 0.00000 0.00001 -0.00003 -0.01279 0.00001 21 6 C 1S 0.22127 -0.19073 0.42420 0.00004 0.00700 22 1PX 0.27183 -0.10291 0.40243 0.00004 -0.00466 23 1PY -0.36860 0.30650 -0.50400 -0.00008 -0.01025 24 1PZ -0.00007 0.00005 -0.00011 0.07176 0.00000 25 7 H 1S 0.48699 -0.25128 -0.43376 -0.69491 0.00290 26 8 H 1S 0.00290 0.01386 -0.00416 -0.00772 0.48696 27 9 H 1S 0.02387 0.04284 0.00216 -0.00380 0.00312 28 10 H 1S 0.01342 0.00468 0.00791 0.00000 0.03755 29 11 H 1S 0.03757 -0.03102 0.06507 0.00001 0.01342 30 12 H 1S 0.00310 -0.01045 0.00996 0.00586 0.02391 31 13 H 1S 0.02394 0.04293 0.00218 0.00378 0.00310 32 14 H 1S 0.00291 0.01387 -0.00415 0.00772 0.48695 33 15 H 1S 0.48698 -0.25097 -0.43378 0.69502 0.00291 34 16 H 1S 0.00311 -0.01045 0.00997 -0.00586 0.02388 6 7 8 9 10 6 1PX 1.02084 7 1PY -0.03597 1.05756 8 1PZ 0.00000 -0.00003 1.15236 9 3 C 1S 0.19018 0.42449 0.00019 1.02963 10 1PX -0.10195 -0.40193 -0.00017 0.04932 1.09089 11 1PY -0.30595 -0.50486 -0.00028 -0.00164 -0.00553 12 1PZ -0.00016 -0.00028 0.07178 0.00003 -0.00003 13 4 C 1S 0.01047 -0.00237 0.00002 0.25492 -0.29040 14 1PX 0.01386 -0.00888 0.00002 0.20529 -0.11141 15 1PY 0.00580 0.01212 -0.00001 -0.38525 0.36998 16 1PZ 0.00001 -0.00002 -0.01279 0.00009 -0.00011 17 5 C 1S 0.01809 -0.02323 -0.00002 0.00068 0.01140 18 1PX -0.02655 -0.02330 -0.00001 -0.00116 0.02001 19 1PY -0.03050 0.00510 0.00002 0.00671 0.00975 20 1PZ 0.00003 0.00002 0.01359 0.00000 0.00002 21 6 C 1S -0.00660 -0.00905 0.00001 -0.02659 0.02583 22 1PX 0.01771 0.00411 0.00000 -0.02583 0.02477 23 1PY -0.00725 0.01452 0.00000 0.00678 -0.00633 24 1PZ 0.00000 -0.00001 -0.00056 0.00001 -0.00002 25 7 H 1S -0.01385 -0.00418 0.00772 0.02442 -0.02359 26 8 H 1S 0.25188 -0.43386 0.69465 0.00255 -0.00380 27 9 H 1S 0.01043 0.00998 -0.00587 0.48529 0.50199 28 10 H 1S 0.03091 0.06506 0.00002 -0.02270 0.01314 29 11 H 1S -0.00469 0.00790 0.00001 0.03677 -0.03953 30 12 H 1S -0.04289 0.00212 0.00380 0.00614 -0.00342 31 13 H 1S 0.01045 0.00997 0.00586 0.48530 0.50285 32 14 H 1S 0.25155 -0.43306 -0.69527 0.00257 -0.00382 33 15 H 1S -0.01385 -0.00417 -0.00773 0.02438 -0.02356 34 16 H 1S -0.04287 0.00210 -0.00378 0.00613 -0.00342 11 12 13 14 15 11 1PY 1.00573 12 1PZ -0.00001 1.14592 13 4 C 1S 0.42494 -0.00016 1.10159 14 1PX 0.33180 -0.00013 0.03320 0.99922 15 1PY -0.46415 0.00019 0.06063 0.03392 1.02542 16 1PZ 0.00015 0.18321 -0.00004 -0.00002 -0.00001 17 5 C 1S 0.00055 0.00000 0.28996 -0.49099 -0.00494 18 1PX -0.01907 0.00001 0.49104 -0.64813 0.01148 19 1PY 0.00996 -0.00003 -0.00420 -0.01264 0.10709 20 1PZ 0.00001 -0.09632 -0.00005 -0.00027 0.00000 21 6 C 1S 0.00680 0.00001 0.00069 0.00114 0.00670 22 1PX 0.00640 0.00002 -0.01140 0.02000 -0.00975 23 1PY -0.03846 -0.00001 0.00054 0.01907 0.00996 24 1PZ 0.00000 0.00797 0.00000 0.00002 -0.00001 25 7 H 1S -0.03522 0.00291 0.00632 -0.00040 -0.00317 26 8 H 1S -0.01345 -0.00695 0.02778 0.02132 -0.03393 27 9 H 1S -0.00105 0.68231 0.00893 0.01336 -0.01148 28 10 H 1S -0.02318 0.00002 0.56934 0.40555 0.69118 29 11 H 1S 0.05852 -0.00002 -0.01897 0.02275 0.00233 30 12 H 1S -0.00118 -0.01209 0.02646 -0.03933 0.00292 31 13 H 1S -0.00096 -0.68168 0.00893 0.01340 -0.01149 32 14 H 1S -0.01345 0.00695 0.02770 0.02126 -0.03385 33 15 H 1S -0.03516 -0.00294 0.00631 -0.00041 -0.00316 34 16 H 1S -0.00118 0.01210 0.02644 -0.03922 0.00292 16 17 18 19 20 16 1PZ 1.03076 17 5 C 1S -0.00010 1.10154 18 1PX -0.00017 -0.03327 0.99934 19 1PY 0.00023 0.06059 -0.03395 1.02536 20 1PZ 0.96024 -0.00002 0.00004 0.00002 1.03074 21 6 C 1S -0.00001 0.25502 -0.20478 -0.38559 0.00010 22 1PX 0.00001 0.28989 -0.11038 -0.36950 0.00008 23 1PY -0.00001 0.42539 -0.33127 -0.46498 0.00017 24 1PZ -0.09638 -0.00019 0.00013 0.00027 0.18331 25 7 H 1S -0.01181 0.02772 -0.02123 -0.03388 0.01804 26 8 H 1S -0.01800 0.00632 0.00041 -0.00316 0.01179 27 9 H 1S 0.04731 0.02642 0.03923 0.00294 -0.11912 28 10 H 1S 0.00014 -0.01898 -0.02278 0.00229 0.00005 29 11 H 1S 0.00000 0.56927 -0.40651 0.69067 -0.00020 30 12 H 1S 0.11910 0.00895 -0.01338 -0.01153 -0.04730 31 13 H 1S -0.04728 0.02644 0.03926 0.00301 0.11906 32 14 H 1S 0.01804 0.00631 0.00041 -0.00317 -0.01182 33 15 H 1S 0.01180 0.02774 -0.02124 -0.03391 -0.01801 34 16 H 1S -0.11921 0.00894 -0.01338 -0.01151 0.04736 21 22 23 24 25 21 6 C 1S 1.02960 22 1PX -0.04931 1.09091 23 1PY -0.00175 0.00566 1.00577 24 1PZ 0.00003 0.00003 0.00002 1.14592 25 7 H 1S 0.00255 0.00383 -0.01342 0.00695 0.86793 26 8 H 1S 0.02442 0.02364 -0.03519 -0.00293 0.04080 27 9 H 1S 0.00613 0.00342 -0.00117 0.01210 0.00105 28 10 H 1S 0.03677 0.03944 0.05855 -0.00003 0.00755 29 11 H 1S -0.02270 -0.01309 -0.02318 0.00002 -0.00527 30 12 H 1S 0.48526 -0.50277 -0.00181 -0.68175 -0.02834 31 13 H 1S 0.00614 0.00342 -0.00118 -0.01209 -0.00279 32 14 H 1S 0.02438 0.02361 -0.03514 0.00292 -0.03028 33 15 H 1S 0.00254 0.00382 -0.01343 -0.00695 0.02070 34 16 H 1S 0.48527 -0.50211 -0.00162 0.68221 0.03857 26 27 28 29 30 26 8 H 1S 0.86793 27 9 H 1S -0.02835 0.85451 28 10 H 1S -0.00529 -0.00538 0.86625 29 11 H 1S 0.00757 -0.00439 -0.01370 0.86624 30 12 H 1S 0.00104 -0.01042 -0.00439 -0.00543 0.85450 31 13 H 1S 0.03851 0.03074 -0.00542 -0.00440 0.02090 32 14 H 1S 0.02071 0.03862 -0.00527 0.00756 -0.00278 33 15 H 1S -0.03028 -0.00277 0.00755 -0.00528 0.03854 34 16 H 1S -0.00278 0.02091 -0.00440 -0.00540 0.03075 31 32 33 34 31 13 H 1S 0.85452 32 14 H 1S -0.02835 0.86791 33 15 H 1S 0.00104 0.04087 0.86793 34 16 H 1S -0.01042 0.00105 -0.02834 0.85448 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.02904 2 1PX 0.00000 1.02073 3 1PY 0.00000 0.00000 1.05761 4 1PZ 0.00000 0.00000 0.00000 1.15234 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.02901 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.02084 7 1PY 0.00000 1.05756 8 1PZ 0.00000 0.00000 1.15236 9 3 C 1S 0.00000 0.00000 0.00000 1.02963 10 1PX 0.00000 0.00000 0.00000 0.00000 1.09089 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.00573 12 1PZ 0.00000 1.14592 13 4 C 1S 0.00000 0.00000 1.10159 14 1PX 0.00000 0.00000 0.00000 0.99922 15 1PY 0.00000 0.00000 0.00000 0.00000 1.02542 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.03076 17 5 C 1S 0.00000 1.10154 18 1PX 0.00000 0.00000 0.99934 19 1PY 0.00000 0.00000 0.00000 1.02536 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.03074 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.02960 22 1PX 0.00000 1.09091 23 1PY 0.00000 0.00000 1.00577 24 1PZ 0.00000 0.00000 0.00000 1.14592 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86793 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.86793 27 9 H 1S 0.00000 0.85451 28 10 H 1S 0.00000 0.00000 0.86625 29 11 H 1S 0.00000 0.00000 0.00000 0.86624 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.85450 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.85452 32 14 H 1S 0.00000 0.86791 33 15 H 1S 0.00000 0.00000 0.86793 34 16 H 1S 0.00000 0.00000 0.00000 0.85448 Gross orbital populations: 1 1 1 C 1S 1.02904 2 1PX 1.02073 3 1PY 1.05761 4 1PZ 1.15234 5 2 C 1S 1.02901 6 1PX 1.02084 7 1PY 1.05756 8 1PZ 1.15236 9 3 C 1S 1.02963 10 1PX 1.09089 11 1PY 1.00573 12 1PZ 1.14592 13 4 C 1S 1.10159 14 1PX 0.99922 15 1PY 1.02542 16 1PZ 1.03076 17 5 C 1S 1.10154 18 1PX 0.99934 19 1PY 1.02536 20 1PZ 1.03074 21 6 C 1S 1.02960 22 1PX 1.09091 23 1PY 1.00577 24 1PZ 1.14592 25 7 H 1S 0.86793 26 8 H 1S 0.86793 27 9 H 1S 0.85451 28 10 H 1S 0.86625 29 11 H 1S 0.86624 30 12 H 1S 0.85450 31 13 H 1S 0.85452 32 14 H 1S 0.86791 33 15 H 1S 0.86793 34 16 H 1S 0.85448 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.259711 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.259768 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.272163 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156981 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.156980 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.272193 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.867926 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867926 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854511 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.866251 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.866244 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854501 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.854518 0.000000 0.000000 0.000000 14 H 0.000000 0.867914 0.000000 0.000000 15 H 0.000000 0.000000 0.867931 0.000000 16 H 0.000000 0.000000 0.000000 0.854482 Mulliken charges: 1 1 C -0.259711 2 C -0.259768 3 C -0.272163 4 C -0.156981 5 C -0.156980 6 C -0.272193 7 H 0.132074 8 H 0.132074 9 H 0.145489 10 H 0.133749 11 H 0.133756 12 H 0.145499 13 H 0.145482 14 H 0.132086 15 H 0.132069 16 H 0.145518 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.004432 2 C 0.004392 3 C 0.018808 4 C -0.023232 5 C -0.023225 6 C 0.018824 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.5879 Z= 0.0008 Tot= 0.5879 N-N= 1.509650369986D+02 E-N=-2.586148149642D+02 KE=-2.160543200915D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177238 -1.199055 2 O -1.032963 -1.050163 3 O -0.982439 -0.995346 4 O -0.809710 -0.804933 5 O -0.793843 -0.788399 6 O -0.649931 -0.649583 7 O -0.636203 -0.624705 8 O -0.582410 -0.621607 9 O -0.551925 -0.564325 10 O -0.543978 -0.467376 11 O -0.490971 -0.483808 12 O -0.482541 -0.470042 13 O -0.481969 -0.496950 14 O -0.416458 -0.406166 15 O -0.410419 -0.395134 16 O -0.390177 -0.427524 17 O -0.323776 -0.357600 18 V 0.050301 -0.256288 19 V 0.160962 -0.180642 20 V 0.162134 -0.178964 21 V 0.188720 -0.135550 22 V 0.192398 -0.176781 23 V 0.196718 -0.250995 24 V 0.199984 -0.168164 25 V 0.212571 -0.230028 26 V 0.224890 -0.235675 27 V 0.227851 -0.213911 28 V 0.229489 -0.228476 29 V 0.238767 -0.172614 30 V 0.241672 -0.198716 31 V 0.246667 -0.210461 32 V 0.258405 -0.200863 33 V 0.260266 -0.217078 34 V 0.265236 -0.218297 Total kinetic energy from orbitals=-2.160543200915D+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 -0.051951219 -0.090220022 0.000056265 2 6 0.051877946 -0.090331887 -0.000012467 3 6 0.089907470 0.048592578 0.000048294 4 6 -0.105608436 0.090356398 -0.000075600 5 6 0.105782318 0.090663608 -0.000042737 6 6 -0.089985740 0.048242899 -0.000038761 7 1 -0.015048231 -0.025820075 -0.023941581 8 1 0.015047526 -0.025819954 0.023961830 9 1 0.029020883 0.004085551 0.024981610 10 1 -0.002816568 -0.005143858 -0.000023041 11 1 0.002822641 -0.005161296 0.000004121 12 1 -0.029062180 0.004033416 -0.024961105 13 1 0.029066836 0.004055547 -0.024931932 14 1 0.015043982 -0.025816679 -0.023967071 15 1 -0.015050426 -0.025791340 0.023971450 16 1 -0.029046802 0.004075114 0.024970724 ------------------------------------------------------------------- Cartesian Forces: Max 0.105782318 RMS 0.044054006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.160879190 RMS 0.036465442 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 --- 0.02152 0.02153 0.02155 0.02156 0.02156 Eigenvalues --- 0.03809 0.03971 0.04525 0.04809 0.06071 Eigenvalues --- 0.06263 0.06671 0.06749 0.09702 0.10237 Eigenvalues --- 0.10239 0.11022 0.11024 0.11608 0.13057 Eigenvalues --- 0.13443 0.16000 0.16000 0.22023 0.22117 Eigenvalues --- 0.22126 0.33709 0.33718 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.42203 0.42281 0.46412 0.46453 Eigenvalues --- 0.46466 0.46497 RFO step: Lambda=-1.88004397D-01 EMin= 2.15191716D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.548 Iteration 1 RMS(Cart)= 0.05576643 RMS(Int)= 0.00033639 Iteration 2 RMS(Cart)= 0.00034483 RMS(Int)= 0.00019971 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00019971 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.15784 0.00000 0.13735 0.13779 2.77426 R2 2.63584 0.16073 0.00000 0.13735 0.13756 2.77341 R3 2.02201 0.03698 0.00000 0.03620 0.03620 2.05821 R4 2.02201 0.03698 0.00000 0.03620 0.03620 2.05821 R5 2.63562 0.16088 0.00000 0.13743 0.13764 2.77326 R6 2.02201 0.03699 0.00000 0.03621 0.03621 2.05822 R7 2.02201 0.03699 0.00000 0.03621 0.03621 2.05822 R8 2.63697 0.10988 0.00000 0.09013 0.08990 2.72687 R9 2.02201 0.03730 0.00000 0.03651 0.03651 2.05852 R10 2.02201 0.03730 0.00000 0.03651 0.03651 2.05852 R11 2.63584 -0.03630 0.00000 -0.03513 -0.03557 2.60027 R12 2.07809 -0.00586 0.00000 -0.00612 -0.00612 2.07197 R13 2.63643 0.11018 0.00000 0.09032 0.09010 2.72652 R14 2.07825 -0.00588 0.00000 -0.00614 -0.00614 2.07210 R15 2.02201 0.03731 0.00000 0.03652 0.03652 2.05853 R16 2.02201 0.03731 0.00000 0.03652 0.03652 2.05853 A1 2.09437 -0.02250 0.00000 -0.01827 -0.01753 2.07684 A2 1.87078 0.00783 0.00000 0.00774 0.00755 1.87834 A3 1.87078 0.00785 0.00000 0.00775 0.00757 1.87835 A4 1.87078 0.00767 0.00000 0.00742 0.00725 1.87803 A5 1.87078 0.00767 0.00000 0.00742 0.00724 1.87803 A6 1.87699 -0.00818 0.00000 -0.01274 -0.01267 1.86431 A7 2.09455 -0.02252 0.00000 -0.01830 -0.01756 2.07699 A8 1.87074 0.00784 0.00000 0.00775 0.00757 1.87831 A9 1.87074 0.00784 0.00000 0.00774 0.00756 1.87830 A10 1.87074 0.00768 0.00000 0.00744 0.00726 1.87801 A11 1.87074 0.00768 0.00000 0.00744 0.00726 1.87800 A12 1.87696 -0.00818 0.00000 -0.01274 -0.01268 1.86428 A13 2.09429 -0.00860 0.00000 -0.01152 -0.01154 2.08275 A14 1.87080 0.00684 0.00000 0.01141 0.01141 1.88222 A15 1.87080 0.00682 0.00000 0.01139 0.01139 1.88219 A16 1.87080 0.00052 0.00000 -0.00008 -0.00003 1.87077 A17 1.87080 0.00054 0.00000 -0.00007 -0.00002 1.87079 A18 1.87700 -0.00653 0.00000 -0.01222 -0.01228 1.86472 A19 2.09429 0.03114 0.00000 0.02984 0.02912 2.12341 A20 2.09407 -0.01571 0.00000 -0.01514 -0.01478 2.07929 A21 2.09483 -0.01543 0.00000 -0.01470 -0.01434 2.08049 A22 2.09448 0.03112 0.00000 0.02981 0.02909 2.12357 A23 2.09459 -0.01541 0.00000 -0.01468 -0.01432 2.08027 A24 2.09411 -0.01570 0.00000 -0.01513 -0.01477 2.07934 A25 2.09440 -0.00864 0.00000 -0.01156 -0.01158 2.08282 A26 1.87078 0.00683 0.00000 0.01138 0.01138 1.88216 A27 1.87078 0.00684 0.00000 0.01139 0.01139 1.88217 A28 1.87078 0.00057 0.00000 -0.00002 0.00003 1.87081 A29 1.87078 0.00055 0.00000 -0.00005 0.00000 1.87078 A30 1.87698 -0.00653 0.00000 -0.01222 -0.01228 1.86470 D1 0.00056 -0.00001 0.00000 0.00000 0.00000 0.00056 D2 2.13679 0.00091 0.00000 0.00359 0.00362 2.14042 D3 -2.13566 -0.00090 0.00000 -0.00358 -0.00361 -2.13928 D4 2.13675 0.00089 0.00000 0.00357 0.00361 2.14036 D5 -2.01021 0.00181 0.00000 0.00716 0.00724 -2.00297 D6 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D7 -2.13562 -0.00091 0.00000 -0.00358 -0.00362 -2.13925 D8 0.00060 0.00000 0.00000 0.00000 0.00000 0.00061 D9 2.01133 -0.00180 0.00000 -0.00716 -0.00723 2.00410 D10 0.00026 -0.00002 0.00000 -0.00002 -0.00002 0.00024 D11 2.13645 0.00044 0.00000 0.00150 0.00146 2.13792 D12 -2.13594 -0.00045 0.00000 -0.00151 -0.00148 -2.13741 D13 -2.13593 -0.00099 0.00000 -0.00374 -0.00378 -2.13971 D14 0.00027 -0.00054 0.00000 -0.00223 -0.00230 -0.00204 D15 2.01106 -0.00143 0.00000 -0.00524 -0.00524 2.00582 D16 2.13645 0.00098 0.00000 0.00372 0.00376 2.14021 D17 -2.01054 0.00143 0.00000 0.00524 0.00525 -2.00530 D18 0.00025 0.00054 0.00000 0.00223 0.00230 0.00256 D19 -0.00099 0.00001 0.00000 0.00001 0.00001 -0.00099 D20 2.13518 0.00045 0.00000 0.00150 0.00147 2.13665 D21 -2.13717 -0.00043 0.00000 -0.00149 -0.00145 -2.13862 D22 -2.13722 -0.00098 0.00000 -0.00373 -0.00377 -2.14099 D23 -0.00104 -0.00054 0.00000 -0.00224 -0.00231 -0.00335 D24 2.00979 -0.00142 0.00000 -0.00522 -0.00523 2.00456 D25 2.13523 0.00098 0.00000 0.00373 0.00377 2.13900 D26 -2.01178 0.00142 0.00000 0.00522 0.00523 -2.00655 D27 -0.00094 0.00054 0.00000 0.00223 0.00231 0.00137 D28 0.00060 0.00001 0.00000 0.00001 0.00001 0.00060 D29 -3.14153 0.00002 0.00000 0.00003 0.00003 -3.14150 D30 -2.13558 -0.00351 0.00000 -0.00709 -0.00709 -2.14267 D31 1.00548 -0.00350 0.00000 -0.00706 -0.00707 0.99841 D32 2.13677 0.00351 0.00000 0.00709 0.00709 2.14386 D33 -1.00536 0.00352 0.00000 0.00711 0.00711 -0.99824 D34 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D35 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14158 D36 -3.14083 0.00000 0.00000 -0.00002 -0.00002 -3.14085 D37 0.00054 -0.00001 0.00000 -0.00002 -0.00002 0.00052 D38 -0.00066 -0.00001 0.00000 0.00000 0.00000 -0.00066 D39 -2.13685 -0.00351 0.00000 -0.00708 -0.00708 -2.14393 D40 2.13554 0.00349 0.00000 0.00707 0.00707 2.14261 D41 3.14116 0.00000 0.00000 -0.00001 -0.00001 3.14115 D42 1.00496 -0.00350 0.00000 -0.00708 -0.00708 0.99788 D43 -1.00583 0.00350 0.00000 0.00706 0.00707 -0.99877 Item Value Threshold Converged? Maximum Force 0.160879 0.000450 NO RMS Force 0.036465 0.000300 NO Maximum Displacement 0.126870 0.001800 NO RMS Displacement 0.055754 0.001200 NO Predicted change in Energy=-8.334007D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.120062 0.331528 0.000024 2 6 0 0.348014 0.331524 0.000018 3 6 0 1.059556 1.615037 0.000017 4 6 0 0.302069 2.843229 -0.001219 5 6 0 -1.073935 2.843182 -0.001693 6 6 0 -1.831441 1.615217 -0.000694 7 1 0 -1.449774 -0.228260 -0.874155 8 1 0 0.677694 -0.227827 0.874496 9 1 0 1.707611 1.637414 0.875313 10 1 0 0.837001 3.800322 -0.001308 11 1 0 -1.608758 3.800416 -0.002651 12 1 0 -2.480448 1.636610 -0.875319 13 1 0 1.709102 1.636559 -0.874195 14 1 0 0.677676 -0.227816 -0.874475 15 1 0 -1.449780 -0.227281 0.874827 16 1 0 -2.480057 1.637820 0.874189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468076 0.000000 3 C 2.529453 1.467548 0.000000 4 C 2.886364 2.512125 1.442998 0.000000 5 C 2.512078 2.886237 2.461733 1.376004 0.000000 6 C 1.467623 2.529405 2.890997 2.461682 1.442814 7 H 1.089156 2.075952 3.233985 3.642116 3.214996 8 H 2.075935 1.089162 2.075255 3.215487 3.642391 9 H 3.235306 2.078459 1.089321 2.048865 3.155949 10 H 3.982792 3.503094 2.196589 1.096440 2.137240 11 H 3.503144 3.982735 3.449028 2.137164 1.096510 12 H 2.078489 3.235686 3.646684 3.156323 2.048735 13 H 3.235975 2.078443 1.089320 2.048873 3.156342 14 H 2.075927 1.089163 2.075253 3.214805 3.641554 15 H 1.089157 2.075962 3.233605 3.642041 3.215165 16 H 2.078497 3.235517 3.646033 3.155879 2.048718 6 7 8 9 10 6 C 0.000000 7 H 2.075333 0.000000 8 H 3.233965 2.753888 0.000000 9 H 3.645925 4.063306 2.130694 0.000000 10 H 3.448952 4.713881 4.125336 2.490903 0.000000 11 H 2.196517 4.124927 4.714234 4.055577 2.445760 12 H 1.089328 2.130735 4.063476 4.539224 4.055985 13 H 3.646766 3.668248 2.756385 1.749509 2.490856 14 H 3.233563 2.127450 1.748971 2.757101 4.124767 15 H 2.075332 1.748982 2.127474 3.666907 4.713658 16 H 1.089328 2.756890 3.667701 4.187668 4.055340 11 12 13 14 15 11 H 0.000000 12 H 2.490672 0.000000 13 H 4.055868 4.189550 0.000000 14 H 4.713227 3.667401 2.130665 0.000000 15 H 4.125238 2.756697 4.063436 2.754292 0.000000 16 H 2.490950 1.749508 4.539372 4.063213 2.130744 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 -0.733915 -1.205891 0.000042 2 6 0 0.734161 -1.205677 -0.000299 3 6 0 1.445513 0.077941 0.000265 4 6 0 0.687843 1.306021 -0.000101 5 6 0 -0.688161 1.305770 -0.000261 6 6 0 -1.445484 0.077693 0.000213 7 1 0 -1.063744 -1.765232 -0.874380 8 1 0 1.064123 -1.765476 0.873786 9 1 0 2.093764 0.099918 0.875426 10 1 0 1.222634 2.263193 0.000231 11 1 0 -1.223126 2.262926 -0.000555 12 1 0 -2.094694 0.099486 -0.874251 13 1 0 2.094856 0.100055 -0.874082 14 1 0 1.063706 -1.764472 -0.875184 15 1 0 -1.063351 -1.765245 0.874603 16 1 0 -2.093904 0.099703 0.875257 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8129498 4.7738468 2.5455677 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 147.9771619863 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EXCERSIE 1\product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 0.000002 0.000286 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.257424661093E-01 A.U. after 13 cycles NFock= 12 Conv=0.12D-08 -V/T= 1.0012 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 -0.018570171 -0.032465340 0.000023838 2 6 0.018548933 -0.032527976 -0.000011378 3 6 0.037155209 0.019858343 0.000020645 4 6 -0.069329514 0.039023804 -0.000025529 5 6 0.069413401 0.039192481 -0.000007160 6 6 -0.037209675 0.019695569 -0.000026902 7 1 -0.007233189 -0.012116776 -0.010758843 8 1 0.007233304 -0.012115414 0.010766197 9 1 0.014805347 0.001688848 0.012322823 10 1 0.000372277 -0.005511319 -0.000020282 11 1 -0.000369894 -0.005532343 0.000003884 12 1 -0.014825467 0.001665436 -0.012308413 13 1 0.014829419 0.001674418 -0.012296398 14 1 0.007231030 -0.012113285 -0.010770161 15 1 -0.007234088 -0.012103192 0.010772843 16 1 -0.014816922 0.001686746 0.012314836 ------------------------------------------------------------------- Cartesian Forces: Max 0.069413401 RMS 0.021335127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064914397 RMS 0.015716075 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= -7.22D-02 DEPred=-8.33D-02 R= 8.67D-01 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0365D-01 Trust test= 8.67D-01 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02153 0.02155 0.02156 0.02156 Eigenvalues --- 0.03807 0.03996 0.04570 0.04837 0.06073 Eigenvalues --- 0.06283 0.06680 0.06741 0.09611 0.10117 Eigenvalues --- 0.10119 0.10972 0.11005 0.11532 0.12985 Eigenvalues --- 0.13380 0.15978 0.16000 0.22014 0.22016 Eigenvalues --- 0.22077 0.33689 0.33714 0.37204 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37568 0.42487 0.42578 0.45716 0.46454 Eigenvalues --- 0.46459 0.69255 RFO step: Lambda=-6.78007874D-03 EMin= 2.15191435D-02 Quartic linear search produced a step of 1.02888. Iteration 1 RMS(Cart)= 0.06070942 RMS(Int)= 0.00083721 Iteration 2 RMS(Cart)= 0.00110028 RMS(Int)= 0.00035738 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00035738 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77426 0.06453 0.14177 -0.01023 0.13227 2.90653 R2 2.77341 0.06485 0.14153 -0.01454 0.12734 2.90075 R3 2.05821 0.01705 0.03725 0.00949 0.04674 2.10495 R4 2.05821 0.01705 0.03725 0.00949 0.04674 2.10494 R5 2.77326 0.06491 0.14161 -0.01456 0.12740 2.90067 R6 2.05822 0.01706 0.03726 0.00948 0.04674 2.10496 R7 2.05822 0.01706 0.03726 0.00949 0.04675 2.10497 R8 2.72687 0.04705 0.09249 0.00115 0.09322 2.82010 R9 2.05852 0.01874 0.03757 0.01784 0.05541 2.11393 R10 2.05852 0.01874 0.03756 0.01784 0.05541 2.11392 R11 2.60027 -0.03368 -0.03659 -0.07928 -0.11661 2.48367 R12 2.07197 -0.00463 -0.00630 -0.01321 -0.01951 2.05246 R13 2.72652 0.04720 0.09270 0.00118 0.09346 2.81999 R14 2.07210 -0.00465 -0.00632 -0.01329 -0.01961 2.05250 R15 2.05853 0.01875 0.03758 0.01783 0.05541 2.11394 R16 2.05853 0.01875 0.03758 0.01783 0.05541 2.11394 A1 2.07684 -0.00827 -0.01804 0.01086 -0.00606 2.07078 A2 1.87834 0.00308 0.00777 0.00325 0.01071 1.88905 A3 1.87835 0.00308 0.00779 0.00329 0.01076 1.88911 A4 1.87803 0.00297 0.00745 0.00229 0.00943 1.88746 A5 1.87803 0.00297 0.00745 0.00232 0.00946 1.88749 A6 1.86431 -0.00373 -0.01304 -0.02672 -0.03959 1.82472 A7 2.07699 -0.00829 -0.01807 0.01075 -0.00619 2.07079 A8 1.87831 0.00309 0.00778 0.00331 0.01078 1.88909 A9 1.87830 0.00308 0.00777 0.00328 0.01075 1.88904 A10 1.87801 0.00298 0.00747 0.00233 0.00949 1.88750 A11 1.87800 0.00298 0.00747 0.00234 0.00949 1.88750 A12 1.86428 -0.00374 -0.01304 -0.02671 -0.03959 1.82469 A13 2.08275 -0.00711 -0.01187 -0.03365 -0.04535 2.03741 A14 1.88222 0.00368 0.01174 0.01279 0.02468 1.90689 A15 1.88219 0.00367 0.01172 0.01271 0.02458 1.90678 A16 1.87077 0.00174 -0.00003 0.01652 0.01686 1.88764 A17 1.87079 0.00175 -0.00002 0.01652 0.01687 1.88766 A18 1.86472 -0.00374 -0.01264 -0.02611 -0.03903 1.82569 A19 2.12341 0.01541 0.02996 0.02290 0.05156 2.17497 A20 2.07929 -0.01083 -0.01521 -0.04880 -0.06336 2.01593 A21 2.08049 -0.00458 -0.01475 0.02590 0.01180 2.09229 A22 2.12357 0.01539 0.02993 0.02283 0.05146 2.17503 A23 2.08027 -0.00457 -0.01473 0.02602 0.01194 2.09221 A24 2.07934 -0.01083 -0.01520 -0.04885 -0.06340 2.01595 A25 2.08282 -0.00713 -0.01191 -0.03369 -0.04542 2.03740 A26 1.88216 0.00367 0.01171 0.01276 0.02462 1.90678 A27 1.88217 0.00368 0.01172 0.01275 0.02462 1.90679 A28 1.87081 0.00176 0.00003 0.01658 0.01697 1.88777 A29 1.87078 0.00175 0.00000 0.01650 0.01687 1.88765 A30 1.86470 -0.00374 -0.01264 -0.02611 -0.03903 1.82566 D1 0.00056 0.00000 0.00000 0.00007 0.00007 0.00063 D2 2.14042 0.00064 0.00373 0.01394 0.01775 2.15816 D3 -2.13928 -0.00064 -0.00372 -0.01379 -0.01758 -2.15686 D4 2.14036 0.00063 0.00372 0.01392 0.01771 2.15808 D5 -2.00297 0.00127 0.00745 0.02779 0.03539 -1.96758 D6 0.00053 0.00000 0.00000 0.00006 0.00006 0.00058 D7 -2.13925 -0.00064 -0.00373 -0.01385 -0.01765 -2.15690 D8 0.00061 0.00000 0.00000 0.00002 0.00002 0.00063 D9 2.00410 -0.00127 -0.00744 -0.02771 -0.03531 1.96879 D10 0.00024 -0.00001 -0.00002 -0.00010 -0.00011 0.00013 D11 2.13792 0.00032 0.00151 0.00874 0.01009 2.14801 D12 -2.13741 -0.00033 -0.00152 -0.00881 -0.01017 -2.14759 D13 -2.13971 -0.00070 -0.00389 -0.01442 -0.01838 -2.15810 D14 -0.00204 -0.00037 -0.00237 -0.00558 -0.00818 -0.01022 D15 2.00582 -0.00101 -0.00539 -0.02313 -0.02845 1.97737 D16 2.14021 0.00069 0.00387 0.01430 0.01825 2.15846 D17 -2.00530 0.00102 0.00540 0.02314 0.02845 -1.97684 D18 0.00256 0.00037 0.00237 0.00559 0.00819 0.01075 D19 -0.00099 0.00000 0.00001 -0.00001 -0.00001 -0.00099 D20 2.13665 0.00033 0.00151 0.00880 0.01015 2.14680 D21 -2.13862 -0.00032 -0.00150 -0.00875 -0.01009 -2.14871 D22 -2.14099 -0.00069 -0.00388 -0.01437 -0.01832 -2.15931 D23 -0.00335 -0.00037 -0.00237 -0.00556 -0.00816 -0.01152 D24 2.00456 -0.00101 -0.00538 -0.02311 -0.02841 1.97615 D25 2.13900 0.00069 0.00387 0.01432 0.01827 2.15727 D26 -2.00655 0.00101 0.00538 0.02312 0.02842 -1.97813 D27 0.00137 0.00037 0.00237 0.00557 0.00818 0.00954 D28 0.00060 0.00000 0.00001 0.00000 0.00000 0.00061 D29 -3.14150 0.00001 0.00003 0.00048 0.00051 -3.14099 D30 -2.14267 -0.00131 -0.00730 -0.00716 -0.01442 -2.15709 D31 0.99841 -0.00131 -0.00727 -0.00668 -0.01392 0.98449 D32 2.14386 0.00131 0.00729 0.00705 0.01431 2.15817 D33 -0.99824 0.00132 0.00732 0.00753 0.01481 -0.98343 D34 0.00023 0.00000 0.00000 -0.00002 -0.00002 0.00021 D35 -3.14158 0.00000 0.00001 0.00012 0.00013 -3.14145 D36 -3.14085 -0.00001 -0.00002 -0.00049 -0.00052 -3.14138 D37 0.00052 -0.00001 -0.00002 -0.00035 -0.00037 0.00015 D38 -0.00066 0.00000 0.00000 0.00007 0.00007 -0.00059 D39 -2.14393 -0.00131 -0.00728 -0.00707 -0.01432 -2.15825 D40 2.14261 0.00131 0.00727 0.00713 0.01437 2.15698 D41 3.14115 0.00000 -0.00001 -0.00008 -0.00008 3.14107 D42 0.99788 -0.00131 -0.00729 -0.00722 -0.01447 0.98341 D43 -0.99877 0.00131 0.00727 0.00698 0.01422 -0.98455 Item Value Threshold Converged? Maximum Force 0.064914 0.000450 NO RMS Force 0.015716 0.000300 NO Maximum Displacement 0.175889 0.001800 NO RMS Displacement 0.060806 0.001200 NO Predicted change in Energy=-1.627942D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.155049 0.294007 0.000047 2 6 0 0.383022 0.293946 0.000032 3 6 0 1.118973 1.640979 0.000112 4 6 0 0.271239 2.869147 -0.001123 5 6 0 -1.043060 2.869177 -0.001597 6 6 0 -1.890893 1.641147 -0.000714 7 1 0 -1.503629 -0.292133 -0.880681 8 1 0 0.731595 -0.291851 0.881000 9 1 0 1.800651 1.688899 0.885762 10 1 0 0.812337 3.810880 -0.001634 11 1 0 -1.584048 3.810994 -0.002641 12 1 0 -2.573475 1.688058 -0.885733 13 1 0 1.802082 1.688082 -0.884478 14 1 0 0.731533 -0.291715 -0.881055 15 1 0 -1.503673 -0.291198 0.881378 16 1 0 -2.573133 1.689255 0.884505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538071 0.000000 3 C 2.643011 1.534966 0.000000 4 C 2.943747 2.577626 1.492330 0.000000 5 C 2.577605 2.943727 2.486536 1.314299 0.000000 6 C 1.535010 2.643036 3.009866 2.486524 1.492274 7 H 1.113889 2.163006 3.375019 3.730612 3.313427 8 H 2.163038 1.113897 2.159133 3.313906 3.731015 9 H 3.386204 2.177174 1.118641 2.125711 3.204240 10 H 4.029765 3.543041 2.191460 1.086116 2.080698 11 H 3.543056 4.029764 3.466309 2.080666 1.086134 12 H 2.177135 3.386591 3.797513 3.204669 2.125773 13 H 3.386806 2.177086 1.118640 2.125725 3.204574 14 H 2.163008 1.113900 2.159136 3.313185 3.730129 15 H 1.113889 2.163050 3.374642 3.730537 3.313576 16 H 2.177142 3.386448 3.796857 3.204206 2.125680 6 7 8 9 10 6 C 0.000000 7 H 2.159141 0.000000 8 H 3.375106 2.846005 0.000000 9 H 3.796791 4.238287 2.250838 0.000000 10 H 3.466294 4.792821 4.197375 2.503405 0.000000 11 H 2.191437 4.196793 4.793366 4.092522 2.396386 12 H 1.118650 2.250723 4.238499 4.719234 4.092887 13 H 3.797539 3.853439 2.860592 1.770241 2.503053 14 H 3.374622 2.235162 1.762055 2.861379 4.196569 15 H 2.159163 1.762059 2.235269 3.852190 4.792772 16 H 1.118650 2.861052 3.853053 4.373785 4.092425 11 12 13 14 15 11 H 0.000000 12 H 2.503133 0.000000 13 H 4.092709 4.375556 0.000000 14 H 4.792259 3.852609 2.250707 0.000000 15 H 4.197134 2.860877 4.238374 2.846457 0.000000 16 H 2.503417 1.770238 4.719301 4.238191 2.250766 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 -0.768910 -1.246529 0.000057 2 6 0 0.769161 -1.246374 -0.000320 3 6 0 1.504923 0.100761 0.000313 4 6 0 0.657018 1.328811 -0.000060 5 6 0 -0.657281 1.328658 -0.000225 6 6 0 -1.504943 0.100508 0.000195 7 1 0 -1.117615 -1.832243 -0.880905 8 1 0 1.118023 -1.832597 0.880249 9 1 0 2.186803 0.148299 0.885828 10 1 0 1.197984 2.270620 -0.000191 11 1 0 -1.198402 2.270399 -0.000634 12 1 0 -2.187739 0.147801 -0.884638 13 1 0 2.187817 0.148437 -0.884412 14 1 0 1.117546 -1.831511 -0.881805 15 1 0 -1.117245 -1.832258 0.881154 16 1 0 -2.186981 0.148044 0.885600 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5883187 4.4955340 2.4067055 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 145.4405906974 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EXCERSIE 1\product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000001 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.369972749331E-02 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 1.0002 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 -0.001296363 -0.002386602 0.000003614 2 6 0.001288510 -0.002408959 -0.000004363 3 6 0.006190541 0.000919281 0.000008824 4 6 0.024841888 -0.001923609 0.000006154 5 6 -0.024829119 -0.001881422 -0.000009772 6 6 -0.006201710 0.000869147 -0.000000704 7 1 0.001268196 0.001654335 0.001471027 8 1 -0.001270074 0.001656703 -0.001473645 9 1 -0.002474477 -0.000705357 -0.002168800 10 1 0.004939582 0.001495588 -0.000002651 11 1 -0.004940294 0.001491181 -0.000000372 12 1 0.002479651 -0.000695637 0.002172136 13 1 -0.002471900 -0.000699249 0.002167705 14 1 -0.001268826 0.001659146 0.001472446 15 1 0.001270247 0.001657131 -0.001471957 16 1 0.002474148 -0.000701677 -0.002169640 ------------------------------------------------------------------- Cartesian Forces: Max 0.024841888 RMS 0.005512723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029839228 RMS 0.003513056 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 DE= -2.20D-02 DEPred=-1.63D-02 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 3.77D-01 DXNew= 8.4853D-01 1.1296D+00 Trust test= 1.35D+00 RLast= 3.77D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02153 0.02155 0.02155 0.02156 Eigenvalues --- 0.03820 0.03935 0.04571 0.04964 0.06032 Eigenvalues --- 0.06218 0.06620 0.06744 0.09574 0.10150 Eigenvalues --- 0.10151 0.10711 0.10738 0.11333 0.12821 Eigenvalues --- 0.13350 0.15520 0.16000 0.21606 0.21969 Eigenvalues --- 0.21995 0.33713 0.33796 0.37221 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37500 0.42701 0.43847 0.46387 0.46453 Eigenvalues --- 0.50220 0.52318 RFO step: Lambda=-1.92095439D-03 EMin= 2.15201024D-02 Quartic linear search produced a step of -0.09808. Iteration 1 RMS(Cart)= 0.01352015 RMS(Int)= 0.00008683 Iteration 2 RMS(Cart)= 0.00009506 RMS(Int)= 0.00001820 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001820 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90653 -0.00006 -0.01297 0.01340 0.00040 2.90693 R2 2.90075 -0.00025 -0.01249 0.01344 0.00094 2.90168 R3 2.10495 -0.00243 -0.00458 -0.00075 -0.00533 2.09961 R4 2.10494 -0.00243 -0.00458 -0.00075 -0.00534 2.09961 R5 2.90067 -0.00023 -0.01250 0.01348 0.00097 2.90164 R6 2.10496 -0.00243 -0.00458 -0.00076 -0.00534 2.09962 R7 2.10497 -0.00243 -0.00458 -0.00076 -0.00534 2.09963 R8 2.82010 -0.00031 -0.00914 0.01094 0.00182 2.82191 R9 2.11393 -0.00326 -0.00543 -0.00189 -0.00733 2.10660 R10 2.11392 -0.00325 -0.00543 -0.00189 -0.00732 2.10660 R11 2.48367 0.02984 0.01144 0.04735 0.05882 2.54248 R12 2.05246 0.00376 0.00191 0.00803 0.00994 2.06240 R13 2.81999 -0.00029 -0.00917 0.01102 0.00187 2.82186 R14 2.05250 0.00375 0.00192 0.00801 0.00993 2.06243 R15 2.11394 -0.00326 -0.00543 -0.00191 -0.00734 2.10660 R16 2.11394 -0.00326 -0.00543 -0.00190 -0.00733 2.10661 A1 2.07078 0.00326 0.00059 0.00646 0.00702 2.07780 A2 1.88905 -0.00125 -0.00105 -0.00361 -0.00465 1.88440 A3 1.88911 -0.00125 -0.00106 -0.00363 -0.00467 1.88445 A4 1.88746 -0.00092 -0.00093 -0.00086 -0.00176 1.88570 A5 1.88749 -0.00092 -0.00093 -0.00087 -0.00178 1.88571 A6 1.82472 0.00086 0.00388 0.00214 0.00601 1.83073 A7 2.07079 0.00326 0.00061 0.00644 0.00702 2.07781 A8 1.88909 -0.00125 -0.00106 -0.00363 -0.00468 1.88441 A9 1.88904 -0.00125 -0.00105 -0.00359 -0.00463 1.88441 A10 1.88750 -0.00092 -0.00093 -0.00087 -0.00178 1.88572 A11 1.88750 -0.00092 -0.00093 -0.00086 -0.00177 1.88572 A12 1.82469 0.00086 0.00388 0.00215 0.00601 1.83070 A13 2.03741 -0.00043 0.00445 -0.00630 -0.00188 2.03553 A14 1.90689 -0.00040 -0.00242 -0.00162 -0.00406 1.90284 A15 1.90678 -0.00039 -0.00241 -0.00161 -0.00403 1.90275 A16 1.88764 0.00045 -0.00165 0.00407 0.00238 1.89002 A17 1.88766 0.00045 -0.00165 0.00405 0.00236 1.89001 A18 1.82569 0.00042 0.00383 0.00241 0.00625 1.83194 A19 2.17497 -0.00283 -0.00506 -0.00013 -0.00513 2.16984 A20 2.01593 -0.00221 0.00621 -0.02343 -0.01725 1.99868 A21 2.09229 0.00505 -0.00116 0.02356 0.02238 2.11467 A22 2.17503 -0.00284 -0.00505 -0.00017 -0.00516 2.16987 A23 2.09221 0.00505 -0.00117 0.02361 0.02241 2.11462 A24 2.01595 -0.00221 0.00622 -0.02344 -0.01725 1.99870 A25 2.03740 -0.00042 0.00445 -0.00630 -0.00187 2.03553 A26 1.90678 -0.00039 -0.00241 -0.00159 -0.00402 1.90277 A27 1.90679 -0.00039 -0.00241 -0.00160 -0.00403 1.90277 A28 1.88777 0.00044 -0.00166 0.00403 0.00233 1.89010 A29 1.88765 0.00045 -0.00165 0.00405 0.00236 1.89001 A30 1.82566 0.00042 0.00383 0.00242 0.00625 1.83192 D1 0.00063 0.00000 -0.00001 0.00004 0.00003 0.00066 D2 2.15816 0.00012 -0.00174 0.00055 -0.00120 2.15697 D3 -2.15686 -0.00012 0.00172 -0.00053 0.00120 -2.15565 D4 2.15808 0.00012 -0.00174 0.00060 -0.00115 2.15693 D5 -1.96758 0.00024 -0.00347 0.00111 -0.00238 -1.96995 D6 0.00058 0.00000 -0.00001 0.00003 0.00003 0.00061 D7 -2.15690 -0.00012 0.00173 -0.00050 0.00124 -2.15566 D8 0.00063 0.00000 0.00000 0.00002 0.00002 0.00065 D9 1.96879 -0.00024 0.00346 -0.00106 0.00242 1.97121 D10 0.00013 0.00000 0.00001 0.00001 0.00002 0.00016 D11 2.14801 -0.00004 -0.00099 -0.00058 -0.00155 2.14645 D12 -2.14759 0.00004 0.00100 0.00058 0.00156 -2.14602 D13 -2.15810 0.00004 0.00180 0.00082 0.00262 -2.15547 D14 -0.01022 0.00000 0.00080 0.00023 0.00104 -0.00917 D15 1.97737 0.00008 0.00279 0.00138 0.00416 1.98153 D16 2.15846 -0.00004 -0.00179 -0.00082 -0.00261 2.15585 D17 -1.97684 -0.00008 -0.00279 -0.00141 -0.00419 -1.98103 D18 0.01075 0.00000 -0.00080 -0.00025 -0.00107 0.00967 D19 -0.00099 0.00000 0.00000 -0.00007 -0.00007 -0.00106 D20 2.14680 -0.00004 -0.00100 -0.00063 -0.00161 2.14519 D21 -2.14871 0.00004 0.00099 0.00050 0.00148 -2.14724 D22 -2.15931 0.00004 0.00180 0.00078 0.00258 -2.15673 D23 -0.01152 0.00000 0.00080 0.00022 0.00104 -0.01048 D24 1.97615 0.00008 0.00279 0.00135 0.00413 1.98028 D25 2.15727 -0.00004 -0.00179 -0.00086 -0.00266 2.15461 D26 -1.97813 -0.00008 -0.00279 -0.00142 -0.00420 -1.98232 D27 0.00954 0.00000 -0.00080 -0.00029 -0.00111 0.00844 D28 0.00061 0.00000 0.00000 0.00008 0.00008 0.00068 D29 -3.14099 0.00000 -0.00005 0.00005 0.00000 -3.14099 D30 -2.15709 0.00047 0.00141 0.00348 0.00490 -2.15219 D31 0.98449 0.00047 0.00137 0.00346 0.00483 0.98932 D32 2.15817 -0.00046 -0.00140 -0.00333 -0.00473 2.15344 D33 -0.98343 -0.00046 -0.00145 -0.00335 -0.00480 -0.98823 D34 0.00021 0.00000 0.00000 -0.00003 -0.00003 0.00018 D35 -3.14145 0.00000 -0.00001 -0.00007 -0.00008 -3.14153 D36 -3.14138 0.00000 0.00005 -0.00001 0.00004 -3.14133 D37 0.00015 0.00000 0.00004 -0.00005 -0.00001 0.00014 D38 -0.00059 0.00000 -0.00001 -0.00001 -0.00002 -0.00061 D39 -2.15825 0.00046 0.00140 0.00339 0.00480 -2.15345 D40 2.15698 -0.00046 -0.00141 -0.00340 -0.00482 2.15216 D41 3.14107 0.00000 0.00001 0.00002 0.00003 3.14109 D42 0.98341 0.00047 0.00142 0.00342 0.00484 0.98825 D43 -0.98455 -0.00046 -0.00139 -0.00337 -0.00477 -0.98932 Item Value Threshold Converged? Maximum Force 0.029839 0.000450 NO RMS Force 0.003513 0.000300 NO Maximum Displacement 0.074151 0.001800 NO RMS Displacement 0.013512 0.001200 NO Predicted change in Energy=-1.205066D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.155157 0.298354 0.000039 2 6 0 0.383123 0.298294 0.000010 3 6 0 1.128757 1.640581 0.000123 4 6 0 0.286805 2.873883 -0.001165 5 6 0 -1.058620 2.873926 -0.001632 6 6 0 -1.900678 1.640729 -0.000708 7 1 0 -1.497953 -0.286151 -0.880481 8 1 0 0.725883 -0.285858 0.880781 9 1 0 1.805785 1.680107 0.884864 10 1 0 0.851571 3.807767 -0.001647 11 1 0 -1.623287 3.807886 -0.002640 12 1 0 -2.578658 1.679281 -0.884766 13 1 0 1.807306 1.679302 -0.883490 14 1 0 0.725851 -0.285703 -0.880882 15 1 0 -1.497961 -0.285192 0.881189 16 1 0 -2.578295 1.680470 0.883582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538280 0.000000 3 C 2.649120 1.535482 0.000000 4 C 2.951713 2.577389 1.493291 0.000000 5 C 2.577382 2.951695 2.511127 1.345425 0.000000 6 C 1.535504 2.649128 3.029435 2.511126 1.493265 7 H 1.111068 2.157611 3.374517 3.734216 3.309302 8 H 2.157620 1.111070 2.156162 3.309771 3.734614 9 H 3.385164 2.171714 1.114763 2.125429 3.227366 10 H 4.042641 3.540600 2.184841 1.091376 2.126238 11 H 3.540617 4.042638 3.502994 2.126221 1.091390 12 H 2.171680 3.385572 3.811751 3.227801 2.125469 13 H 3.385828 2.171647 1.114764 2.125427 3.227743 14 H 2.157623 1.111074 2.156171 3.309024 3.733721 15 H 1.111064 2.157640 3.374096 3.734125 3.309444 16 H 2.171685 3.385426 3.811079 3.227354 2.125407 6 7 8 9 10 6 C 0.000000 7 H 2.156167 0.000000 8 H 3.374550 2.836810 0.000000 9 H 3.810992 4.230520 2.243039 0.000000 10 H 3.502989 4.801331 4.189540 2.494667 0.000000 11 H 2.184839 4.188968 4.801851 4.132026 2.474858 12 H 1.114765 2.242959 4.230712 4.728100 4.132411 13 H 3.811815 3.845484 2.853767 1.768355 2.494281 14 H 3.374092 2.223804 1.761663 2.854562 4.188718 15 H 2.156176 1.761670 2.223844 3.844106 4.801251 16 H 1.114771 2.854235 3.845003 4.384080 4.131949 11 12 13 14 15 11 H 0.000000 12 H 2.494361 0.000000 13 H 4.132279 4.385963 0.000000 14 H 4.800753 3.844600 2.242944 0.000000 15 H 4.189289 2.854059 4.230616 2.837293 0.000000 16 H 2.494660 1.768349 4.728217 4.230432 2.242979 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 -0.769136 -1.243997 0.000050 2 6 0 0.769144 -1.243986 -0.000339 3 6 0 1.514717 0.098334 0.000334 4 6 0 0.672709 1.331598 -0.000084 5 6 0 -0.672715 1.331581 -0.000237 6 6 0 -1.514718 0.098345 0.000209 7 1 0 -1.112110 -1.828036 -0.880710 8 1 0 1.112136 -1.828604 0.880034 9 1 0 2.191950 0.137408 0.884939 10 1 0 1.237433 2.265508 -0.000187 11 1 0 -1.237426 2.265515 -0.000603 12 1 0 -2.192905 0.137349 -0.883669 13 1 0 2.193058 0.137569 -0.883416 14 1 0 1.111693 -1.827486 -0.881629 15 1 0 -1.111708 -1.828039 0.880960 16 1 0 -2.192131 0.137572 0.884679 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5926714 4.4388961 2.3913744 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 145.2163072059 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EXCERSIE 1\product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 0.000047 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.301509854265E-02 A.U. after 10 cycles NFock= 9 Conv=0.41D-08 -V/T= 1.0001 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 -0.000516892 -0.001257209 0.000002651 2 6 0.000513525 -0.001271397 -0.000004369 3 6 0.000717335 0.001379615 0.000002190 4 6 -0.015055980 -0.000294225 -0.000003366 5 6 0.015059626 -0.000273403 0.000007807 6 6 -0.000721890 0.001355536 -0.000002057 7 1 0.000498286 0.000699393 0.000506080 8 1 -0.000497492 0.000700249 -0.000507204 9 1 -0.001183588 -0.000160460 -0.000871085 10 1 -0.000867750 -0.000902564 -0.000004891 11 1 0.000867882 -0.000907653 0.000001382 12 1 0.001184373 -0.000156084 0.000872564 13 1 -0.001179380 -0.000158977 0.000872389 14 1 -0.000499610 0.000704292 0.000505714 15 1 0.000498721 0.000701110 -0.000505046 16 1 0.001182835 -0.000158222 -0.000872758 ------------------------------------------------------------------- Cartesian Forces: Max 0.015059626 RMS 0.003155709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016185266 RMS 0.001833220 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 2 3 4 DE= -6.85D-04 DEPred=-1.21D-03 R= 5.68D-01 TightC=F SS= 1.41D+00 RLast= 8.00D-02 DXNew= 1.4270D+00 2.4004D-01 Trust test= 5.68D-01 RLast= 8.00D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02153 0.02155 0.02155 0.02156 Eigenvalues --- 0.03834 0.03923 0.04564 0.04986 0.06033 Eigenvalues --- 0.06197 0.06582 0.06762 0.09588 0.10182 Eigenvalues --- 0.10196 0.10641 0.10676 0.11317 0.12822 Eigenvalues --- 0.13367 0.15227 0.16000 0.21721 0.21988 Eigenvalues --- 0.21998 0.33713 0.33757 0.36243 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37266 0.42760 0.44310 0.46407 0.46453 Eigenvalues --- 0.52396 0.78116 RFO step: Lambda=-1.03125709D-04 EMin= 2.15206333D-02 Quartic linear search produced a step of -0.30217. Iteration 1 RMS(Cart)= 0.00396040 RMS(Int)= 0.00000280 Iteration 2 RMS(Cart)= 0.00000300 RMS(Int)= 0.00000168 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90693 -0.00187 -0.00012 -0.00157 -0.00169 2.90524 R2 2.90168 -0.00080 -0.00028 -0.00018 -0.00046 2.90122 R3 2.09961 -0.00092 0.00161 -0.00351 -0.00189 2.09772 R4 2.09961 -0.00092 0.00161 -0.00351 -0.00189 2.09771 R5 2.90164 -0.00079 -0.00029 -0.00015 -0.00045 2.90119 R6 2.09962 -0.00092 0.00161 -0.00351 -0.00190 2.09772 R7 2.09963 -0.00093 0.00161 -0.00351 -0.00190 2.09773 R8 2.82191 -0.00113 -0.00055 -0.00137 -0.00192 2.81999 R9 2.10660 -0.00142 0.00221 -0.00516 -0.00295 2.10365 R10 2.10660 -0.00141 0.00221 -0.00516 -0.00295 2.10365 R11 2.54248 -0.01619 -0.01777 -0.00320 -0.02097 2.52151 R12 2.06240 -0.00122 -0.00300 0.00104 -0.00196 2.06044 R13 2.82186 -0.00112 -0.00057 -0.00133 -0.00190 2.81996 R14 2.06243 -0.00123 -0.00300 0.00103 -0.00197 2.06045 R15 2.10660 -0.00142 0.00222 -0.00517 -0.00295 2.10365 R16 2.10661 -0.00142 0.00222 -0.00517 -0.00295 2.10366 A1 2.07780 -0.00172 -0.00212 -0.00064 -0.00276 2.07503 A2 1.88440 0.00043 0.00140 -0.00131 0.00009 1.88450 A3 1.88445 0.00043 0.00141 -0.00131 0.00009 1.88454 A4 1.88570 0.00053 0.00053 0.00020 0.00073 1.88642 A5 1.88571 0.00053 0.00054 0.00019 0.00073 1.88644 A6 1.83073 -0.00004 -0.00182 0.00348 0.00167 1.83239 A7 2.07781 -0.00172 -0.00212 -0.00065 -0.00277 2.07504 A8 1.88441 0.00043 0.00141 -0.00132 0.00009 1.88451 A9 1.88441 0.00044 0.00140 -0.00130 0.00010 1.88451 A10 1.88572 0.00053 0.00054 0.00019 0.00072 1.88644 A11 1.88572 0.00053 0.00054 0.00019 0.00072 1.88645 A12 1.83070 -0.00004 -0.00182 0.00349 0.00167 1.83237 A13 2.03553 0.00042 0.00057 0.00070 0.00127 2.03681 A14 1.90284 -0.00026 0.00123 -0.00231 -0.00108 1.90175 A15 1.90275 -0.00026 0.00122 -0.00230 -0.00108 1.90166 A16 1.89002 -0.00010 -0.00072 0.00035 -0.00037 1.88965 A17 1.89001 -0.00010 -0.00071 0.00034 -0.00037 1.88964 A18 1.83194 0.00032 -0.00189 0.00362 0.00174 1.83368 A19 2.16984 0.00131 0.00155 -0.00005 0.00150 2.17133 A20 1.99868 -0.00037 0.00521 -0.00490 0.00031 1.99899 A21 2.11467 -0.00094 -0.00676 0.00496 -0.00181 2.11286 A22 2.16987 0.00130 0.00156 -0.00007 0.00149 2.17136 A23 2.11462 -0.00093 -0.00677 0.00498 -0.00179 2.11283 A24 1.99870 -0.00037 0.00521 -0.00491 0.00030 1.99900 A25 2.03553 0.00042 0.00057 0.00071 0.00128 2.03680 A26 1.90277 -0.00026 0.00121 -0.00229 -0.00107 1.90169 A27 1.90277 -0.00026 0.00122 -0.00229 -0.00107 1.90169 A28 1.89010 -0.00011 -0.00070 0.00031 -0.00039 1.88971 A29 1.89001 -0.00011 -0.00071 0.00033 -0.00038 1.88963 A30 1.83192 0.00032 -0.00189 0.00363 0.00174 1.83366 D1 0.00066 0.00000 -0.00001 0.00003 0.00002 0.00068 D2 2.15697 -0.00019 0.00036 -0.00136 -0.00100 2.15597 D3 -2.15565 0.00019 -0.00036 0.00140 0.00104 -2.15462 D4 2.15693 -0.00019 0.00035 -0.00134 -0.00099 2.15593 D5 -1.96995 -0.00038 0.00072 -0.00273 -0.00201 -1.97197 D6 0.00061 0.00000 -0.00001 0.00003 0.00002 0.00063 D7 -2.15566 0.00019 -0.00038 0.00141 0.00103 -2.15463 D8 0.00065 0.00000 -0.00001 0.00002 0.00001 0.00066 D9 1.97121 0.00038 -0.00073 0.00278 0.00205 1.97326 D10 0.00016 0.00000 -0.00001 0.00000 -0.00001 0.00015 D11 2.14645 -0.00005 0.00047 -0.00094 -0.00047 2.14598 D12 -2.14602 0.00005 -0.00047 0.00092 0.00045 -2.14558 D13 -2.15547 0.00024 -0.00079 0.00211 0.00132 -2.15415 D14 -0.00917 0.00019 -0.00032 0.00117 0.00086 -0.00832 D15 1.98153 0.00029 -0.00126 0.00304 0.00178 1.98331 D16 2.15585 -0.00024 0.00079 -0.00212 -0.00133 2.15452 D17 -1.98103 -0.00029 0.00127 -0.00306 -0.00180 -1.98283 D18 0.00967 -0.00019 0.00032 -0.00120 -0.00087 0.00880 D19 -0.00106 0.00000 0.00002 -0.00005 -0.00003 -0.00109 D20 2.14519 -0.00005 0.00049 -0.00097 -0.00048 2.14471 D21 -2.14724 0.00005 -0.00045 0.00087 0.00043 -2.14681 D22 -2.15673 0.00024 -0.00078 0.00208 0.00130 -2.15543 D23 -0.01048 0.00019 -0.00031 0.00117 0.00085 -0.00963 D24 1.98028 0.00029 -0.00125 0.00300 0.00176 1.98204 D25 2.15461 -0.00024 0.00080 -0.00216 -0.00135 2.15326 D26 -1.98232 -0.00029 0.00127 -0.00307 -0.00180 -1.98413 D27 0.00844 -0.00019 0.00033 -0.00123 -0.00090 0.00754 D28 0.00068 0.00000 -0.00002 0.00004 0.00002 0.00071 D29 -3.14099 0.00000 0.00000 0.00009 0.00009 -3.14090 D30 -2.15219 0.00013 -0.00148 0.00233 0.00085 -2.15135 D31 0.98932 0.00014 -0.00146 0.00238 0.00091 0.99024 D32 2.15344 -0.00013 0.00143 -0.00224 -0.00081 2.15263 D33 -0.98823 -0.00013 0.00145 -0.00219 -0.00074 -0.98897 D34 0.00018 0.00000 0.00001 -0.00002 -0.00001 0.00017 D35 -3.14153 0.00000 0.00003 -0.00001 0.00002 -3.14151 D36 -3.14133 0.00000 -0.00001 -0.00006 -0.00008 -3.14141 D37 0.00014 0.00000 0.00000 -0.00005 -0.00005 0.00009 D38 -0.00061 0.00000 0.00001 -0.00001 0.00000 -0.00061 D39 -2.15345 0.00013 -0.00145 0.00228 0.00082 -2.15263 D40 2.15216 -0.00013 0.00146 -0.00228 -0.00082 2.15134 D41 3.14109 0.00000 -0.00001 -0.00002 -0.00003 3.14107 D42 0.98825 0.00013 -0.00146 0.00226 0.00080 0.98905 D43 -0.98932 -0.00013 0.00144 -0.00229 -0.00085 -0.99017 Item Value Threshold Converged? Maximum Force 0.016185 0.000450 NO RMS Force 0.001833 0.000300 NO Maximum Displacement 0.014682 0.001800 NO RMS Displacement 0.003961 0.001200 NO Predicted change in Energy=-1.979130D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.154711 0.297119 0.000044 2 6 0 0.382674 0.297058 0.000002 3 6 0 1.124476 1.641196 0.000137 4 6 0 0.281256 2.872402 -0.001155 5 6 0 -1.053070 2.872450 -0.001618 6 6 0 -1.896398 1.641337 -0.000701 7 1 0 -1.497301 -0.285949 -0.880245 8 1 0 0.725231 -0.285671 0.880530 9 1 0 1.799715 1.681621 0.884239 10 1 0 0.843801 3.806412 -0.001707 11 1 0 -1.615522 3.806526 -0.002647 12 1 0 -2.572596 1.680815 -0.884113 13 1 0 1.801264 1.680836 -0.882818 14 1 0 0.725190 -0.285479 -0.880672 15 1 0 -1.497299 -0.284991 0.880962 16 1 0 -2.572239 1.681993 0.882938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537385 0.000000 3 C 2.645985 1.535245 0.000000 4 C 2.948573 2.577340 1.492276 0.000000 5 C 2.577337 2.948560 2.501539 1.334327 0.000000 6 C 1.535260 2.645989 3.020874 2.501540 1.492261 7 H 1.110065 2.156163 3.370857 3.729778 3.308294 8 H 2.156173 1.110066 2.155761 3.308762 3.730183 9 H 3.380426 2.169538 1.113202 2.123110 3.215774 10 H 4.038464 3.539521 2.183333 1.090336 2.114334 11 H 3.539533 4.038461 3.492314 2.114323 1.090345 12 H 2.169504 3.380838 3.801554 3.216204 2.123146 13 H 3.381110 2.169473 1.113204 2.123107 3.216160 14 H 2.156179 1.110069 2.155767 3.307996 3.729271 15 H 1.110062 2.156194 3.370424 3.729681 3.308432 16 H 2.169509 3.380701 3.800882 3.215763 2.123087 6 7 8 9 10 6 C 0.000000 7 H 2.155761 0.000000 8 H 3.370885 2.835486 0.000000 9 H 3.800789 4.225524 2.241600 0.000000 10 H 3.492313 4.795832 4.187785 2.492671 0.000000 11 H 2.183333 4.187183 4.796374 4.118937 2.459324 12 H 1.113202 2.241525 4.225718 4.716373 4.119293 13 H 3.801631 3.840415 2.852086 1.767058 2.492221 14 H 3.370414 2.222492 1.761202 2.852893 4.186911 15 H 2.155771 1.761208 2.222530 3.838995 4.795773 16 H 1.113208 2.852561 3.839924 4.371955 4.118869 11 12 13 14 15 11 H 0.000000 12 H 2.492312 0.000000 13 H 4.119186 4.373861 0.000000 14 H 4.795244 3.839495 2.241503 0.000000 15 H 4.187512 2.852393 4.225627 2.835985 0.000000 16 H 2.492631 1.767051 4.716506 4.225436 2.241546 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 -0.768702 -1.244767 0.000050 2 6 0 0.768683 -1.244773 -0.000349 3 6 0 1.510438 0.099390 0.000346 4 6 0 0.667175 1.330567 -0.000079 5 6 0 -0.667152 1.330569 -0.000232 6 6 0 -1.510437 0.099425 0.000211 7 1 0 -1.111477 -1.827366 -0.880476 8 1 0 1.111465 -1.827970 0.879782 9 1 0 2.185881 0.139358 0.884312 10 1 0 1.229687 2.264597 -0.000253 11 1 0 -1.229637 2.264626 -0.000622 12 1 0 -2.186841 0.139362 -0.883022 13 1 0 2.187019 0.139535 -0.882745 14 1 0 1.111014 -1.826818 -0.881419 15 1 0 -1.111065 -1.827368 0.880732 16 1 0 -2.186073 0.139577 0.884030 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5941430 4.4649135 2.3991639 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 145.3649613205 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EXCERSIE 1\product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.279198264917E-02 A.U. after 9 cycles NFock= 8 Conv=0.56D-08 -V/T= 1.0001 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 -0.000435322 -0.000970409 0.000002191 2 6 0.000433432 -0.000980353 -0.000003875 3 6 0.001425499 0.000448624 0.000003701 4 6 -0.001846454 0.000081771 -0.000003986 5 6 0.001848313 0.000095132 0.000001598 6 6 -0.001428043 0.000433953 0.000000008 7 1 0.000233390 0.000400120 0.000164472 8 1 -0.000232575 0.000401005 -0.000165399 9 1 -0.000550698 -0.000128932 -0.000261407 10 1 0.000328041 -0.000101280 -0.000002233 11 1 -0.000328005 -0.000104588 0.000000878 12 1 0.000550002 -0.000126202 0.000262931 13 1 -0.000545582 -0.000128393 0.000264212 14 1 -0.000235003 0.000404674 0.000163271 15 1 0.000234048 0.000402463 -0.000163067 16 1 0.000548959 -0.000127587 -0.000263296 ------------------------------------------------------------------- Cartesian Forces: Max 0.001848313 RMS 0.000583425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001195012 RMS 0.000223274 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 DE= -2.23D-04 DEPred=-1.98D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.44D-02 DXNew= 1.4270D+00 7.3334D-02 Trust test= 1.13D+00 RLast= 2.44D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02153 0.02155 0.02155 0.02156 Eigenvalues --- 0.03835 0.03933 0.04574 0.04984 0.06037 Eigenvalues --- 0.06097 0.06491 0.06764 0.09573 0.10156 Eigenvalues --- 0.10169 0.10549 0.10681 0.11317 0.12819 Eigenvalues --- 0.13355 0.14725 0.16000 0.21783 0.21990 Eigenvalues --- 0.21998 0.33315 0.33713 0.34396 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37259 0.42741 0.44385 0.46439 0.46453 Eigenvalues --- 0.52693 0.72631 RFO step: Lambda=-1.76345904D-05 EMin= 2.15204954D-02 Quartic linear search produced a step of 0.10030. Iteration 1 RMS(Cart)= 0.00113791 RMS(Int)= 0.00000158 Iteration 2 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90524 -0.00003 -0.00017 0.00071 0.00054 2.90578 R2 2.90122 0.00015 -0.00005 0.00102 0.00097 2.90219 R3 2.09772 -0.00041 -0.00019 -0.00118 -0.00137 2.09635 R4 2.09771 -0.00041 -0.00019 -0.00118 -0.00137 2.09635 R5 2.90119 0.00016 -0.00004 0.00103 0.00099 2.90218 R6 2.09772 -0.00041 -0.00019 -0.00118 -0.00137 2.09635 R7 2.09773 -0.00041 -0.00019 -0.00118 -0.00137 2.09635 R8 2.81999 0.00017 -0.00019 0.00085 0.00066 2.82066 R9 2.10365 -0.00055 -0.00030 -0.00158 -0.00188 2.10177 R10 2.10365 -0.00055 -0.00030 -0.00158 -0.00187 2.10178 R11 2.52151 -0.00120 -0.00210 -0.00030 -0.00241 2.51910 R12 2.06044 0.00008 -0.00020 0.00066 0.00046 2.06090 R13 2.81996 0.00017 -0.00019 0.00087 0.00068 2.82064 R14 2.06045 0.00008 -0.00020 0.00065 0.00045 2.06090 R15 2.10365 -0.00055 -0.00030 -0.00158 -0.00188 2.10177 R16 2.10366 -0.00055 -0.00030 -0.00158 -0.00188 2.10178 A1 2.07503 -0.00010 -0.00028 0.00017 -0.00011 2.07492 A2 1.88450 0.00000 0.00001 -0.00056 -0.00055 1.88394 A3 1.88454 0.00000 0.00001 -0.00057 -0.00056 1.88398 A4 1.88642 0.00000 0.00007 -0.00059 -0.00051 1.88591 A5 1.88644 0.00000 0.00007 -0.00059 -0.00052 1.88592 A6 1.83239 0.00013 0.00017 0.00250 0.00267 1.83506 A7 2.07504 -0.00010 -0.00028 0.00016 -0.00012 2.07493 A8 1.88451 0.00000 0.00001 -0.00057 -0.00056 1.88395 A9 1.88451 0.00000 0.00001 -0.00055 -0.00054 1.88397 A10 1.88644 0.00000 0.00007 -0.00060 -0.00053 1.88592 A11 1.88645 0.00000 0.00007 -0.00059 -0.00052 1.88593 A12 1.83237 0.00013 0.00017 0.00251 0.00268 1.83505 A13 2.03681 -0.00003 0.00013 -0.00057 -0.00044 2.03637 A14 1.90175 -0.00011 -0.00011 -0.00128 -0.00139 1.90037 A15 1.90166 -0.00011 -0.00011 -0.00127 -0.00138 1.90028 A16 1.88965 0.00005 -0.00004 0.00037 0.00033 1.88998 A17 1.88964 0.00005 -0.00004 0.00036 0.00033 1.88997 A18 1.83368 0.00018 0.00017 0.00279 0.00296 1.83664 A19 2.17133 0.00013 0.00015 0.00041 0.00056 2.17189 A20 1.99899 -0.00041 0.00003 -0.00330 -0.00327 1.99572 A21 2.11286 0.00028 -0.00018 0.00289 0.00271 2.11557 A22 2.17136 0.00013 0.00015 0.00039 0.00054 2.17190 A23 2.11283 0.00028 -0.00018 0.00291 0.00273 2.11556 A24 1.99900 -0.00041 0.00003 -0.00330 -0.00327 1.99573 A25 2.03680 -0.00003 0.00013 -0.00056 -0.00044 2.03637 A26 1.90169 -0.00011 -0.00011 -0.00126 -0.00137 1.90032 A27 1.90169 -0.00011 -0.00011 -0.00126 -0.00137 1.90032 A28 1.88971 0.00005 -0.00004 0.00034 0.00030 1.89002 A29 1.88963 0.00005 -0.00004 0.00036 0.00032 1.88994 A30 1.83366 0.00018 0.00017 0.00279 0.00297 1.83663 D1 0.00068 0.00000 0.00000 0.00005 0.00005 0.00073 D2 2.15597 -0.00008 -0.00010 -0.00115 -0.00125 2.15472 D3 -2.15462 0.00008 0.00010 0.00121 0.00132 -2.15330 D4 2.15593 -0.00008 -0.00010 -0.00112 -0.00122 2.15471 D5 -1.97197 -0.00015 -0.00020 -0.00232 -0.00252 -1.97448 D6 0.00063 0.00000 0.00000 0.00004 0.00005 0.00068 D7 -2.15463 0.00008 0.00010 0.00123 0.00133 -2.15330 D8 0.00066 0.00000 0.00000 0.00003 0.00003 0.00069 D9 1.97326 0.00015 0.00021 0.00239 0.00260 1.97586 D10 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D11 2.14598 -0.00005 -0.00005 -0.00099 -0.00103 2.14495 D12 -2.14558 0.00005 0.00005 0.00098 0.00102 -2.14455 D13 -2.15415 0.00007 0.00013 0.00116 0.00129 -2.15286 D14 -0.00832 0.00003 0.00009 0.00017 0.00025 -0.00806 D15 1.98331 0.00012 0.00018 0.00213 0.00231 1.98562 D16 2.15452 -0.00008 -0.00013 -0.00117 -0.00130 2.15322 D17 -1.98283 -0.00012 -0.00018 -0.00216 -0.00234 -1.98517 D18 0.00880 -0.00003 -0.00009 -0.00019 -0.00028 0.00852 D19 -0.00109 0.00000 0.00000 -0.00009 -0.00009 -0.00118 D20 2.14471 -0.00005 -0.00005 -0.00106 -0.00111 2.14360 D21 -2.14681 0.00004 0.00004 0.00089 0.00093 -2.14588 D22 -2.15543 0.00007 0.00013 0.00110 0.00123 -2.15420 D23 -0.00963 0.00003 0.00009 0.00012 0.00021 -0.00942 D24 1.98204 0.00012 0.00018 0.00207 0.00224 1.98428 D25 2.15326 -0.00008 -0.00014 -0.00123 -0.00137 2.15189 D26 -1.98413 -0.00012 -0.00018 -0.00220 -0.00238 -1.98651 D27 0.00754 -0.00003 -0.00009 -0.00026 -0.00035 0.00719 D28 0.00071 0.00000 0.00000 0.00008 0.00008 0.00079 D29 -3.14090 0.00000 0.00001 0.00005 0.00006 -3.14083 D30 -2.15135 0.00013 0.00009 0.00190 0.00198 -2.14936 D31 0.99024 0.00013 0.00009 0.00187 0.00196 0.99220 D32 2.15263 -0.00013 -0.00008 -0.00173 -0.00181 2.15082 D33 -0.98897 -0.00013 -0.00007 -0.00175 -0.00183 -0.99080 D34 0.00017 0.00000 0.00000 -0.00003 -0.00003 0.00014 D35 -3.14151 0.00000 0.00000 -0.00005 -0.00005 -3.14156 D36 -3.14141 0.00000 -0.00001 0.00000 -0.00001 -3.14142 D37 0.00009 0.00000 -0.00001 -0.00002 -0.00002 0.00007 D38 -0.00061 0.00000 0.00000 -0.00001 -0.00001 -0.00062 D39 -2.15263 0.00013 0.00008 0.00180 0.00188 -2.15074 D40 2.15134 -0.00013 -0.00008 -0.00181 -0.00190 2.14944 D41 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 D42 0.98905 0.00013 0.00008 0.00181 0.00189 0.99094 D43 -0.99017 -0.00013 -0.00009 -0.00180 -0.00188 -0.99205 Item Value Threshold Converged? Maximum Force 0.001195 0.000450 NO RMS Force 0.000223 0.000300 YES Maximum Displacement 0.003839 0.001800 NO RMS Displacement 0.001138 0.001200 YES Predicted change in Energy=-1.092600D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.154854 0.296874 0.000046 2 6 0 0.382817 0.296810 -0.000023 3 6 0 1.124716 1.641489 0.000158 4 6 0 0.280619 2.872518 -0.001183 5 6 0 -1.052434 2.872573 -0.001632 6 6 0 -1.896639 1.641624 -0.000691 7 1 0 -1.496656 -0.284804 -0.880557 8 1 0 0.724573 -0.284542 0.880812 9 1 0 1.798042 1.680979 0.884512 10 1 0 0.845824 3.805207 -0.001762 11 1 0 -1.617554 3.805316 -0.002655 12 1 0 -2.570983 1.680187 -0.884308 13 1 0 1.799698 1.680204 -0.882972 14 1 0 0.724521 -0.284294 -0.881044 15 1 0 -1.496615 -0.283830 0.881304 16 1 0 -2.570604 1.681367 0.883172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537671 0.000000 3 C 2.646589 1.535766 0.000000 4 C 2.948649 2.577735 1.492627 0.000000 5 C 2.577735 2.948644 2.501110 1.333053 0.000000 6 C 1.535773 2.646591 3.021356 2.501110 1.492621 7 H 1.109342 2.155465 3.370142 3.728363 3.307396 8 H 2.155468 1.109342 2.155288 3.307876 3.728785 9 H 3.378998 2.168223 1.112209 2.122922 3.214088 10 H 4.038702 3.538817 2.181618 1.090580 2.114991 11 H 3.538823 4.038701 3.493165 2.114988 1.090583 12 H 2.168192 3.379441 3.800259 3.214528 2.122944 13 H 3.379749 2.168163 1.112213 2.122915 3.214523 14 H 2.155488 1.109342 2.155299 3.307063 3.727833 15 H 1.109338 2.155491 3.369666 3.728254 3.307529 16 H 2.168197 3.379308 3.799565 3.214093 2.122896 6 7 8 9 10 6 C 0.000000 7 H 2.155290 0.000000 8 H 3.370151 2.834833 0.000000 9 H 3.799448 4.223128 2.239559 0.000000 10 H 3.493164 4.794547 4.185652 2.490892 0.000000 11 H 2.181618 4.185022 4.795103 4.119001 2.463378 12 H 1.112207 2.239506 4.223328 4.713502 4.119364 13 H 3.800371 3.837605 2.850799 1.767485 2.490391 14 H 3.369668 2.221177 1.761856 2.851654 4.184718 15 H 2.155297 1.761861 2.221188 3.836046 4.794480 16 H 1.112215 2.851304 3.837056 4.368646 4.118954 11 12 13 14 15 11 H 0.000000 12 H 2.490484 0.000000 13 H 4.119305 4.370681 0.000000 14 H 4.793933 3.836606 2.239478 0.000000 15 H 4.185346 2.851142 4.223242 2.835368 0.000000 16 H 2.490813 1.767480 4.713683 4.223047 2.239521 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 -0.768830 -1.245057 0.000050 2 6 0 0.768841 -1.245048 -0.000373 3 6 0 1.510677 0.099667 0.000374 4 6 0 0.666521 1.330656 -0.000097 5 6 0 -0.666532 1.330648 -0.000239 6 6 0 -1.510678 0.099659 0.000222 7 1 0 -1.110807 -1.826268 -0.880793 8 1 0 1.110828 -1.826867 0.880064 9 1 0 2.184205 0.138703 0.884594 10 1 0 1.231682 2.263372 -0.000294 11 1 0 -1.231696 2.263365 -0.000620 12 1 0 -2.185228 0.138675 -0.883218 13 1 0 2.185453 0.138898 -0.882890 14 1 0 1.110370 -1.825652 -0.881791 15 1 0 -1.110360 -1.826260 0.881068 16 1 0 -2.184441 0.138885 0.884262 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5941978 4.4656358 2.3994749 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 145.3810248515 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EXCERSIE 1\product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000001 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.277842440036E-02 A.U. after 8 cycles NFock= 7 Conv=0.95D-08 -V/T= 1.0001 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 -0.000115451 -0.000435013 0.000002131 2 6 0.000114724 -0.000439671 -0.000003113 3 6 0.000563304 0.000092175 0.000001706 4 6 -0.000055784 0.000093150 -0.000001852 5 6 0.000056660 0.000098117 0.000002267 6 6 -0.000564023 0.000086555 -0.000000408 7 1 0.000072050 0.000137462 -0.000003921 8 1 -0.000070476 0.000137134 0.000003160 9 1 -0.000172911 -0.000008892 0.000002763 10 1 0.000066319 -0.000006503 -0.000002449 11 1 -0.000066212 -0.000007705 -0.000000228 12 1 0.000170524 -0.000008802 -0.000001425 13 1 -0.000167307 -0.000010004 0.000001103 14 1 -0.000074143 0.000141590 -0.000006115 15 1 0.000072217 0.000139624 0.000005729 16 1 0.000170507 -0.000009215 0.000000653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000564023 RMS 0.000165114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000192424 RMS 0.000059248 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -1.36D-05 DEPred=-1.09D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.38D-02 DXNew= 1.4270D+00 4.1498D-02 Trust test= 1.24D+00 RLast= 1.38D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.02152 0.02153 0.02155 0.02155 0.02156 Eigenvalues --- 0.03839 0.03936 0.04580 0.04713 0.04992 Eigenvalues --- 0.06041 0.06352 0.06770 0.09565 0.10162 Eigenvalues --- 0.10175 0.10536 0.10670 0.11308 0.12813 Eigenvalues --- 0.13351 0.14408 0.16000 0.21807 0.21995 Eigenvalues --- 0.22000 0.32143 0.33713 0.34046 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37260 0.42746 0.44352 0.46452 0.46485 Eigenvalues --- 0.52647 0.76795 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-8.83432731D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34368 -0.34368 Iteration 1 RMS(Cart)= 0.00052554 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90578 0.00008 0.00019 0.00016 0.00035 2.90613 R2 2.90219 0.00019 0.00033 0.00040 0.00074 2.90293 R3 2.09635 -0.00009 -0.00047 -0.00005 -0.00052 2.09583 R4 2.09635 -0.00009 -0.00047 -0.00005 -0.00052 2.09583 R5 2.90218 0.00019 0.00034 0.00041 0.00075 2.90292 R6 2.09635 -0.00009 -0.00047 -0.00005 -0.00052 2.09583 R7 2.09635 -0.00009 -0.00047 -0.00005 -0.00052 2.09583 R8 2.82066 0.00014 0.00023 0.00024 0.00047 2.82112 R9 2.10177 -0.00010 -0.00064 0.00000 -0.00065 2.10112 R10 2.10178 -0.00010 -0.00064 0.00000 -0.00065 2.10113 R11 2.51910 0.00013 -0.00083 0.00065 -0.00018 2.51893 R12 2.06090 0.00003 0.00016 0.00000 0.00016 2.06106 R13 2.82064 0.00014 0.00023 0.00024 0.00048 2.82112 R14 2.06090 0.00003 0.00015 0.00000 0.00015 2.06106 R15 2.10177 -0.00010 -0.00065 0.00000 -0.00065 2.10112 R16 2.10178 -0.00010 -0.00065 -0.00001 -0.00065 2.10113 A1 2.07492 0.00001 -0.00004 0.00009 0.00005 2.07497 A2 1.88394 -0.00001 -0.00019 -0.00015 -0.00034 1.88360 A3 1.88398 -0.00001 -0.00019 -0.00015 -0.00034 1.88364 A4 1.88591 -0.00002 -0.00018 -0.00025 -0.00043 1.88548 A5 1.88592 -0.00002 -0.00018 -0.00025 -0.00042 1.88550 A6 1.83506 0.00007 0.00092 0.00082 0.00173 1.83679 A7 2.07493 0.00001 -0.00004 0.00009 0.00005 2.07497 A8 1.88395 -0.00001 -0.00019 -0.00015 -0.00034 1.88361 A9 1.88397 -0.00001 -0.00019 -0.00015 -0.00033 1.88364 A10 1.88592 -0.00002 -0.00018 -0.00025 -0.00043 1.88548 A11 1.88593 -0.00002 -0.00018 -0.00025 -0.00042 1.88551 A12 1.83505 0.00007 0.00092 0.00082 0.00174 1.83679 A13 2.03637 -0.00002 -0.00015 -0.00011 -0.00026 2.03611 A14 1.90037 -0.00002 -0.00048 -0.00002 -0.00050 1.89987 A15 1.90028 -0.00002 -0.00047 -0.00003 -0.00050 1.89978 A16 1.88998 -0.00001 0.00011 -0.00033 -0.00022 1.88976 A17 1.88997 -0.00001 0.00011 -0.00032 -0.00021 1.88976 A18 1.83664 0.00008 0.00102 0.00092 0.00194 1.83858 A19 2.17189 0.00001 0.00019 0.00002 0.00021 2.17210 A20 1.99572 -0.00007 -0.00112 0.00005 -0.00107 1.99465 A21 2.11557 0.00006 0.00093 -0.00007 0.00086 2.11643 A22 2.17190 0.00001 0.00019 0.00002 0.00020 2.17210 A23 2.11556 0.00006 0.00094 -0.00007 0.00087 2.11643 A24 1.99573 -0.00007 -0.00113 0.00005 -0.00107 1.99465 A25 2.03637 -0.00002 -0.00015 -0.00011 -0.00026 2.03611 A26 1.90032 -0.00002 -0.00047 -0.00003 -0.00050 1.89982 A27 1.90032 -0.00002 -0.00047 -0.00002 -0.00049 1.89983 A28 1.89002 -0.00001 0.00010 -0.00033 -0.00022 1.88979 A29 1.88994 -0.00001 0.00011 -0.00032 -0.00022 1.88973 A30 1.83663 0.00008 0.00102 0.00093 0.00195 1.83858 D1 0.00073 0.00000 0.00002 0.00005 0.00007 0.00080 D2 2.15472 -0.00003 -0.00043 -0.00035 -0.00078 2.15394 D3 -2.15330 0.00004 0.00045 0.00045 0.00090 -2.15240 D4 2.15471 -0.00003 -0.00042 -0.00035 -0.00077 2.15394 D5 -1.97448 -0.00007 -0.00087 -0.00076 -0.00162 -1.97611 D6 0.00068 0.00000 0.00002 0.00005 0.00006 0.00074 D7 -2.15330 0.00004 0.00046 0.00045 0.00090 -2.15239 D8 0.00069 0.00000 0.00001 0.00004 0.00005 0.00075 D9 1.97586 0.00007 0.00089 0.00085 0.00174 1.97759 D10 0.00015 0.00000 0.00000 -0.00001 -0.00001 0.00014 D11 2.14495 -0.00004 -0.00036 -0.00055 -0.00090 2.14404 D12 -2.14455 0.00004 0.00035 0.00052 0.00087 -2.14368 D13 -2.15286 0.00003 0.00044 0.00035 0.00079 -2.15207 D14 -0.00806 -0.00001 0.00009 -0.00019 -0.00010 -0.00817 D15 1.98562 0.00007 0.00079 0.00088 0.00167 1.98730 D16 2.15322 -0.00003 -0.00045 -0.00036 -0.00080 2.15242 D17 -1.98517 -0.00007 -0.00080 -0.00089 -0.00170 -1.98686 D18 0.00852 0.00001 -0.00010 0.00018 0.00008 0.00860 D19 -0.00118 0.00000 -0.00003 -0.00008 -0.00011 -0.00129 D20 2.14360 -0.00004 -0.00038 -0.00061 -0.00099 2.14261 D21 -2.14588 0.00004 0.00032 0.00045 0.00077 -2.14511 D22 -2.15420 0.00003 0.00042 0.00028 0.00070 -2.15350 D23 -0.00942 -0.00001 0.00007 -0.00026 -0.00019 -0.00960 D24 1.98428 0.00007 0.00077 0.00081 0.00158 1.98586 D25 2.15189 -0.00003 -0.00047 -0.00043 -0.00090 2.15099 D26 -1.98651 -0.00007 -0.00082 -0.00096 -0.00178 -1.98830 D27 0.00719 0.00001 -0.00012 0.00010 -0.00002 0.00717 D28 0.00079 0.00000 0.00003 0.00006 0.00009 0.00088 D29 -3.14083 0.00000 0.00002 0.00006 0.00009 -3.14075 D30 -2.14936 0.00005 0.00068 0.00044 0.00112 -2.14825 D31 0.99220 0.00005 0.00067 0.00044 0.00112 0.99331 D32 2.15082 -0.00004 -0.00062 -0.00031 -0.00093 2.14989 D33 -0.99080 -0.00004 -0.00063 -0.00031 -0.00094 -0.99174 D34 0.00014 0.00000 -0.00001 -0.00002 -0.00003 0.00011 D35 -3.14156 0.00000 -0.00002 0.00000 -0.00002 -3.14158 D36 -3.14142 0.00000 0.00000 -0.00002 -0.00002 -3.14145 D37 0.00007 0.00000 -0.00001 -0.00001 -0.00002 0.00005 D38 -0.00062 0.00000 0.00000 -0.00001 -0.00001 -0.00063 D39 -2.15074 0.00004 0.00065 0.00037 0.00102 -2.14973 D40 2.14944 -0.00004 -0.00065 -0.00038 -0.00103 2.14841 D41 3.14107 0.00000 0.00000 -0.00002 -0.00002 3.14105 D42 0.99094 0.00004 0.00065 0.00036 0.00101 0.99195 D43 -0.99205 -0.00004 -0.00065 -0.00039 -0.00104 -0.99309 Item Value Threshold Converged? Maximum Force 0.000192 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.001513 0.001800 YES RMS Displacement 0.000526 0.001200 YES Predicted change in Energy=-1.598691D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5377 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.5358 -DE/DX = 0.0002 ! ! R3 R(1,7) 1.1093 -DE/DX = -0.0001 ! ! R4 R(1,15) 1.1093 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.5358 -DE/DX = 0.0002 ! ! R6 R(2,8) 1.1093 -DE/DX = -0.0001 ! ! R7 R(2,14) 1.1093 -DE/DX = -0.0001 ! ! R8 R(3,4) 1.4926 -DE/DX = 0.0001 ! ! R9 R(3,9) 1.1122 -DE/DX = -0.0001 ! ! R10 R(3,13) 1.1122 -DE/DX = -0.0001 ! ! R11 R(4,5) 1.3331 -DE/DX = 0.0001 ! ! R12 R(4,10) 1.0906 -DE/DX = 0.0 ! ! R13 R(5,6) 1.4926 -DE/DX = 0.0001 ! ! R14 R(5,11) 1.0906 -DE/DX = 0.0 ! ! R15 R(6,12) 1.1122 -DE/DX = -0.0001 ! ! R16 R(6,16) 1.1122 -DE/DX = -0.0001 ! ! A1 A(2,1,6) 118.8842 -DE/DX = 0.0 ! ! A2 A(2,1,7) 107.942 -DE/DX = 0.0 ! ! A3 A(2,1,15) 107.9442 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.0548 -DE/DX = 0.0 ! ! A5 A(6,1,15) 108.0555 -DE/DX = 0.0 ! ! A6 A(7,1,15) 105.1413 -DE/DX = 0.0001 ! ! A7 A(1,2,3) 118.8845 -DE/DX = 0.0 ! ! A8 A(1,2,8) 107.9422 -DE/DX = 0.0 ! ! A9 A(1,2,14) 107.9437 -DE/DX = 0.0 ! ! A10 A(3,2,8) 108.055 -DE/DX = 0.0 ! ! A11 A(3,2,14) 108.0558 -DE/DX = 0.0 ! ! A12 A(8,2,14) 105.1406 -DE/DX = 0.0001 ! ! A13 A(2,3,4) 116.6753 -DE/DX = 0.0 ! ! A14 A(2,3,9) 108.883 -DE/DX = 0.0 ! ! A15 A(2,3,13) 108.8782 -DE/DX = 0.0 ! ! A16 A(4,3,9) 108.2877 -DE/DX = 0.0 ! ! A17 A(4,3,13) 108.287 -DE/DX = 0.0 ! ! A18 A(9,3,13) 105.2315 -DE/DX = 0.0001 ! ! A19 A(3,4,5) 124.4402 -DE/DX = 0.0 ! ! A20 A(3,4,10) 114.3465 -DE/DX = -0.0001 ! ! A21 A(5,4,10) 121.2133 -DE/DX = 0.0001 ! ! A22 A(4,5,6) 124.4406 -DE/DX = 0.0 ! ! A23 A(4,5,11) 121.2127 -DE/DX = 0.0001 ! ! A24 A(6,5,11) 114.3467 -DE/DX = -0.0001 ! ! A25 A(1,6,5) 116.6752 -DE/DX = 0.0 ! ! A26 A(1,6,12) 108.8803 -DE/DX = 0.0 ! ! A27 A(1,6,16) 108.8803 -DE/DX = 0.0 ! ! A28 A(5,6,12) 108.2899 -DE/DX = 0.0 ! ! A29 A(5,6,16) 108.2858 -DE/DX = 0.0 ! ! A30 A(12,6,16) 105.2311 -DE/DX = 0.0001 ! ! D1 D(6,1,2,3) 0.042 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 123.4566 -DE/DX = 0.0 ! ! D3 D(6,1,2,14) -123.375 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 123.4559 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -113.1295 -DE/DX = -0.0001 ! ! D6 D(7,1,2,14) 0.0389 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) -123.3748 -DE/DX = 0.0 ! ! D8 D(15,1,2,8) 0.0398 -DE/DX = 0.0 ! ! D9 D(15,1,2,14) 113.2082 -DE/DX = 0.0001 ! ! D10 D(2,1,6,5) 0.0085 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) 122.8963 -DE/DX = 0.0 ! ! D12 D(2,1,6,16) -122.8738 -DE/DX = 0.0 ! ! D13 D(7,1,6,5) -123.3498 -DE/DX = 0.0 ! ! D14 D(7,1,6,12) -0.462 -DE/DX = 0.0 ! ! D15 D(7,1,6,16) 113.7678 -DE/DX = 0.0001 ! ! D16 D(15,1,6,5) 123.3704 -DE/DX = 0.0 ! ! D17 D(15,1,6,12) -113.7418 -DE/DX = -0.0001 ! ! D18 D(15,1,6,16) 0.4881 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) -0.0677 -DE/DX = 0.0 ! ! D20 D(1,2,3,9) 122.8195 -DE/DX = 0.0 ! ! D21 D(1,2,3,13) -122.9499 -DE/DX = 0.0 ! ! D22 D(8,2,3,4) -123.4267 -DE/DX = 0.0 ! ! D23 D(8,2,3,9) -0.5396 -DE/DX = 0.0 ! ! D24 D(8,2,3,13) 113.6911 -DE/DX = 0.0001 ! ! D25 D(14,2,3,4) 123.2941 -DE/DX = 0.0 ! ! D26 D(14,2,3,9) -113.8188 -DE/DX = -0.0001 ! ! D27 D(14,2,3,13) 0.4118 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) 0.0453 -DE/DX = 0.0 ! ! D29 D(2,3,4,10) -179.9565 -DE/DX = 0.0 ! ! D30 D(9,3,4,5) -123.1495 -DE/DX = 0.0 ! ! D31 D(9,3,4,10) 56.8486 -DE/DX = 0.0 ! ! D32 D(13,3,4,5) 123.2332 -DE/DX = 0.0 ! ! D33 D(13,3,4,10) -56.7687 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 0.0079 -DE/DX = 0.0 ! ! D35 D(3,4,5,11) -179.998 -DE/DX = 0.0 ! ! D36 D(10,4,5,6) -179.9902 -DE/DX = 0.0 ! ! D37 D(10,4,5,11) 0.0039 -DE/DX = 0.0 ! ! D38 D(4,5,6,1) -0.0355 -DE/DX = 0.0 ! ! D39 D(4,5,6,12) -123.2286 -DE/DX = 0.0 ! ! D40 D(4,5,6,16) 123.1541 -DE/DX = 0.0 ! ! D41 D(11,5,6,1) 179.97 -DE/DX = 0.0 ! ! D42 D(11,5,6,12) 56.7769 -DE/DX = 0.0 ! ! D43 D(11,5,6,16) -56.8404 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.154854 0.296874 0.000046 2 6 0 0.382817 0.296810 -0.000023 3 6 0 1.124716 1.641489 0.000158 4 6 0 0.280619 2.872518 -0.001183 5 6 0 -1.052434 2.872573 -0.001632 6 6 0 -1.896639 1.641624 -0.000691 7 1 0 -1.496656 -0.284804 -0.880557 8 1 0 0.724573 -0.284542 0.880812 9 1 0 1.798042 1.680979 0.884512 10 1 0 0.845824 3.805207 -0.001762 11 1 0 -1.617554 3.805316 -0.002655 12 1 0 -2.570983 1.680187 -0.884308 13 1 0 1.799698 1.680204 -0.882972 14 1 0 0.724521 -0.284294 -0.881044 15 1 0 -1.496615 -0.283830 0.881304 16 1 0 -2.570604 1.681367 0.883172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537671 0.000000 3 C 2.646589 1.535766 0.000000 4 C 2.948649 2.577735 1.492627 0.000000 5 C 2.577735 2.948644 2.501110 1.333053 0.000000 6 C 1.535773 2.646591 3.021356 2.501110 1.492621 7 H 1.109342 2.155465 3.370142 3.728363 3.307396 8 H 2.155468 1.109342 2.155288 3.307876 3.728785 9 H 3.378998 2.168223 1.112209 2.122922 3.214088 10 H 4.038702 3.538817 2.181618 1.090580 2.114991 11 H 3.538823 4.038701 3.493165 2.114988 1.090583 12 H 2.168192 3.379441 3.800259 3.214528 2.122944 13 H 3.379749 2.168163 1.112213 2.122915 3.214523 14 H 2.155488 1.109342 2.155299 3.307063 3.727833 15 H 1.109338 2.155491 3.369666 3.728254 3.307529 16 H 2.168197 3.379308 3.799565 3.214093 2.122896 6 7 8 9 10 6 C 0.000000 7 H 2.155290 0.000000 8 H 3.370151 2.834833 0.000000 9 H 3.799448 4.223128 2.239559 0.000000 10 H 3.493164 4.794547 4.185652 2.490892 0.000000 11 H 2.181618 4.185022 4.795103 4.119001 2.463378 12 H 1.112207 2.239506 4.223328 4.713502 4.119364 13 H 3.800371 3.837605 2.850799 1.767485 2.490391 14 H 3.369668 2.221177 1.761856 2.851654 4.184718 15 H 2.155297 1.761861 2.221188 3.836046 4.794480 16 H 1.112215 2.851304 3.837056 4.368646 4.118954 11 12 13 14 15 11 H 0.000000 12 H 2.490484 0.000000 13 H 4.119305 4.370681 0.000000 14 H 4.793933 3.836606 2.239478 0.000000 15 H 4.185346 2.851142 4.223242 2.835368 0.000000 16 H 2.490813 1.767480 4.713683 4.223047 2.239521 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 -0.768830 -1.245057 0.000050 2 6 0 0.768841 -1.245048 -0.000373 3 6 0 1.510677 0.099667 0.000374 4 6 0 0.666521 1.330656 -0.000097 5 6 0 -0.666532 1.330648 -0.000239 6 6 0 -1.510678 0.099659 0.000222 7 1 0 -1.110807 -1.826268 -0.880793 8 1 0 1.110828 -1.826867 0.880064 9 1 0 2.184205 0.138703 0.884594 10 1 0 1.231682 2.263372 -0.000294 11 1 0 -1.231696 2.263365 -0.000620 12 1 0 -2.185228 0.138675 -0.883218 13 1 0 2.185453 0.138898 -0.882890 14 1 0 1.110370 -1.825652 -0.881791 15 1 0 -1.110360 -1.826260 0.881068 16 1 0 -2.184441 0.138885 0.884262 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5941978 4.4656358 2.3994749 ********************************************************************** 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 -- -1.06309 -0.95793 -0.95144 -0.79785 -0.76841 Alpha occ. eigenvalues -- -0.60945 -0.59936 -0.59497 -0.52381 -0.52045 Alpha occ. eigenvalues -- -0.48198 -0.47429 -0.46811 -0.41905 -0.40552 Alpha occ. eigenvalues -- -0.40052 -0.34290 Alpha virt. eigenvalues -- 0.05769 0.14968 0.15525 0.17291 0.17307 Alpha virt. eigenvalues -- 0.18925 0.19554 0.20799 0.22093 0.22308 Alpha virt. eigenvalues -- 0.22941 0.23367 0.23849 0.23863 0.24171 Alpha virt. eigenvalues -- 0.24272 0.24714 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.06309 -0.95793 -0.95144 -0.79785 -0.76841 1 1 C 1S 0.36348 0.23573 -0.37737 -0.19352 -0.34719 2 1PX 0.04187 -0.14756 -0.06962 -0.16669 0.18860 3 1PY 0.06842 0.07767 0.06974 0.17318 0.05457 4 1PZ -0.00001 0.00002 0.00002 0.00008 -0.00007 5 2 C 1S 0.36348 -0.23575 -0.37736 -0.19351 0.34720 6 1PX -0.04187 -0.14755 0.06963 0.16669 0.18859 7 1PY 0.06842 -0.07767 0.06974 0.17319 -0.05457 8 1PZ 0.00004 -0.00003 -0.00001 0.00009 -0.00008 9 3 C 1S 0.35457 -0.46642 0.01962 0.36970 -0.06024 10 1PX -0.08805 -0.01385 -0.02387 0.13930 -0.00621 11 1PY -0.00778 0.00436 0.18658 0.01873 -0.29591 12 1PZ -0.00005 0.00003 0.00001 0.00009 -0.00007 13 4 C 1S 0.35071 -0.19998 0.43798 -0.19653 -0.28104 14 1PX -0.06227 -0.16200 -0.13147 0.23233 -0.20988 15 1PY -0.08897 0.07881 0.04966 -0.17550 -0.01222 16 1PZ 0.00002 -0.00003 -0.00001 0.00011 -0.00005 17 5 C 1S 0.35071 0.20000 0.43797 -0.19653 0.28104 18 1PX 0.06227 -0.16199 0.13148 -0.23233 -0.20988 19 1PY -0.08897 -0.07881 0.04967 -0.17550 0.01222 20 1PZ 0.00004 0.00003 0.00002 0.00007 -0.00002 21 6 C 1S 0.35457 0.46642 0.01960 0.36970 0.06024 22 1PX 0.08805 -0.01385 0.02387 -0.13930 -0.00621 23 1PY -0.00778 -0.00435 0.18658 0.01873 0.29591 24 1PZ -0.00002 -0.00001 -0.00001 0.00006 -0.00005 25 7 H 1S 0.14550 0.10981 -0.18001 -0.10913 -0.20569 26 8 H 1S 0.14550 -0.10982 -0.18002 -0.10911 0.20571 27 9 H 1S 0.13730 -0.21467 0.00404 0.21231 -0.03369 28 10 H 1S 0.11436 -0.10059 0.18895 -0.10472 -0.19901 29 11 H 1S 0.11436 0.10060 0.18895 -0.10472 0.19901 30 12 H 1S 0.13729 0.21469 0.00402 0.21232 0.03368 31 13 H 1S 0.13729 -0.21470 0.00404 0.21233 -0.03366 32 14 H 1S 0.14551 -0.10981 -0.17999 -0.10911 0.20569 33 15 H 1S 0.14551 0.10980 -0.18001 -0.10909 -0.20571 34 16 H 1S 0.13730 0.21468 0.00404 0.21232 0.03366 6 7 8 9 10 O O O O O Eigenvalues -- -0.60945 -0.59936 -0.59497 -0.52381 -0.52045 1 1 C 1S -0.00730 0.20522 -0.00125 -0.00006 0.01947 2 1PX -0.12702 -0.07306 0.00055 0.00102 0.37151 3 1PY -0.24697 -0.16349 0.00079 -0.00024 -0.13158 4 1PZ -0.00018 0.00251 0.43236 -0.26565 0.00056 5 2 C 1S -0.00728 -0.20522 0.00124 0.00014 0.01947 6 1PX 0.12704 -0.07304 0.00055 -0.00100 -0.37151 7 1PY -0.24699 0.16346 -0.00131 -0.00059 -0.13159 8 1PZ -0.00022 0.00284 0.43235 0.26564 -0.00076 9 3 C 1S -0.00877 0.21157 -0.00129 -0.00009 -0.01073 10 1PX 0.31818 0.21670 -0.00127 -0.00053 -0.08779 11 1PY 0.01879 -0.06778 0.00025 0.00095 0.37889 12 1PZ -0.00011 0.00233 0.33401 0.47208 -0.00106 13 4 C 1S 0.00627 -0.27080 0.00161 0.00017 0.01570 14 1PX 0.19930 -0.16981 0.00095 0.00102 0.40398 15 1PY 0.37834 -0.15031 0.00120 -0.00027 -0.14057 16 1PZ -0.00015 0.00097 0.15486 0.08941 0.00001 17 5 C 1S 0.00624 0.27080 -0.00161 -0.00009 0.01570 18 1PX -0.19929 -0.16983 0.00103 -0.00090 -0.40398 19 1PY 0.37832 0.15036 -0.00065 -0.00048 -0.14058 20 1PZ -0.00020 0.00078 0.15486 -0.08940 0.00039 21 6 C 1S -0.00875 -0.21157 0.00125 0.00007 -0.01072 22 1PX -0.31821 0.21667 -0.00142 -0.00008 0.08780 23 1PY 0.01879 0.06779 -0.00035 0.00089 0.37889 24 1PZ -0.00015 0.00168 0.33401 -0.47208 0.00129 25 7 H 1S 0.11168 0.16685 -0.23812 0.15541 -0.02398 26 8 H 1S 0.11158 -0.16673 0.23820 0.15558 -0.02404 27 9 H 1S 0.12741 0.18655 0.17927 0.27390 -0.03545 28 10 H 1S 0.28423 -0.28178 0.00182 0.00031 0.07843 29 11 H 1S 0.28420 0.28181 -0.00159 0.00003 0.07842 30 12 H 1S 0.12777 -0.18633 -0.17907 0.27400 -0.03565 31 13 H 1S 0.12777 0.18421 -0.18131 -0.27412 -0.03423 32 14 H 1S 0.11160 -0.16968 -0.23614 -0.15561 -0.02315 33 15 H 1S 0.11145 0.16958 0.23622 -0.15578 -0.02321 34 16 H 1S 0.12745 -0.18441 0.18150 -0.27400 -0.03405 11 12 13 14 15 O O O O O Eigenvalues -- -0.48198 -0.47429 -0.46811 -0.41905 -0.40552 1 1 C 1S 0.09761 0.00017 0.04448 -0.01451 -0.00263 2 1PX 0.18336 0.00020 -0.00578 -0.45804 0.04496 3 1PY 0.40245 0.00088 0.28231 0.00776 -0.34220 4 1PZ 0.00061 -0.33187 0.00009 0.00008 -0.00133 5 2 C 1S 0.09761 0.00014 -0.04447 -0.01451 0.00263 6 1PX -0.18336 -0.00042 -0.00577 0.45804 0.04490 7 1PY 0.40247 0.00059 -0.28228 0.00782 0.34219 8 1PZ 0.00072 -0.33187 0.00016 -0.00014 0.00129 9 3 C 1S 0.01855 0.00000 -0.10229 -0.00625 0.00313 10 1PX -0.11422 0.00011 0.47164 -0.32580 -0.00240 11 1PY -0.23657 -0.00044 0.02633 -0.00483 -0.40445 12 1PZ -0.00056 0.35187 -0.00001 0.00012 -0.00068 13 4 C 1S -0.05873 -0.00020 -0.04947 0.03626 0.00912 14 1PX 0.18618 0.00004 -0.01048 0.29623 -0.01743 15 1PY 0.28665 0.00081 0.28638 -0.06413 0.33568 16 1PZ -0.00062 0.30146 -0.00020 0.00023 -0.00022 17 5 C 1S -0.05873 -0.00010 0.04946 0.03625 -0.00912 18 1PX -0.18618 -0.00014 -0.01048 -0.29623 -0.01739 19 1PY 0.28666 0.00064 -0.28636 -0.06417 -0.33567 20 1PZ -0.00069 0.30146 -0.00006 0.00011 0.00040 21 6 C 1S 0.01855 0.00006 0.10229 -0.00625 -0.00313 22 1PX 0.11419 0.00038 0.47165 0.32579 -0.00245 23 1PY -0.23656 -0.00055 -0.02636 -0.00478 0.40446 24 1PZ -0.00061 0.35188 -0.00029 -0.00006 0.00063 25 7 H 1S -0.15383 0.20522 -0.09040 0.10558 0.13952 26 8 H 1S -0.15320 -0.20570 0.09056 0.10552 -0.13793 27 9 H 1S -0.04860 0.21308 0.16822 -0.16708 -0.01175 28 10 H 1S 0.23127 0.00039 0.16450 0.11080 0.25595 29 11 H 1S 0.23128 0.00034 -0.16449 0.11077 -0.25597 30 12 H 1S -0.04796 -0.21301 -0.16840 -0.16736 0.01090 31 13 H 1S -0.04805 -0.21275 0.16866 -0.16755 -0.01090 32 14 H 1S -0.15368 0.20540 0.09011 0.10554 -0.13935 33 15 H 1S -0.15303 -0.20588 -0.09028 0.10552 0.13774 34 16 H 1S -0.04867 0.21283 -0.16849 -0.16725 0.01180 16 17 18 19 20 O O V V V Eigenvalues -- -0.40052 -0.34290 0.05769 0.14968 0.15525 1 1 C 1S 0.00003 0.00005 -0.00003 0.11691 0.13084 2 1PX -0.00019 0.00004 0.00005 -0.12365 0.56075 3 1PY 0.00095 0.00010 -0.00007 0.37162 -0.04330 4 1PZ -0.44574 0.05375 -0.00468 0.00004 -0.00014 5 2 C 1S 0.00000 0.00004 0.00005 0.11692 -0.13082 6 1PX -0.00003 0.00001 0.00006 0.12354 0.56077 7 1PY -0.00099 0.00007 0.00009 0.37159 0.04339 8 1PZ 0.44575 0.05375 0.00468 0.00019 -0.00010 9 3 C 1S 0.00004 0.00000 -0.00002 -0.07622 -0.08352 10 1PX -0.00009 0.00007 0.00003 0.07878 0.23535 11 1PY 0.00103 0.00001 0.00002 0.46763 -0.01311 12 1PZ -0.24619 -0.22374 -0.01526 0.00010 0.00009 13 4 C 1S 0.00000 0.00000 0.00000 -0.06200 0.08667 14 1PX 0.00016 -0.00009 -0.00007 -0.07673 0.18460 15 1PY -0.00102 0.00013 0.00019 0.21335 -0.12029 16 1PZ -0.06033 0.61919 0.69160 -0.00010 0.00002 17 5 C 1S 0.00001 0.00000 0.00001 -0.06199 -0.08668 18 1PX -0.00001 -0.00003 0.00006 0.07669 0.18461 19 1PY 0.00101 0.00025 -0.00026 0.21333 0.12032 20 1PZ 0.06033 0.61919 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0.11185 8 1PZ -0.26312 0.00093 0.00021 -0.41775 0.00025 9 3 C 1S -0.00071 -0.18057 0.29356 0.00015 -0.02492 10 1PX -0.00080 -0.14506 0.05097 0.00008 0.20023 11 1PY 0.00010 0.03098 0.03808 -0.00019 -0.01504 12 1PZ 0.39404 -0.00157 -0.00003 0.25723 -0.00012 13 4 C 1S -0.00092 -0.21366 -0.43863 0.00007 0.07020 14 1PX -0.00058 -0.15557 0.25433 0.00018 -0.33992 15 1PY -0.00084 -0.20409 -0.01103 -0.00014 -0.39339 16 1PZ -0.03350 0.00015 0.00004 -0.04931 0.00011 17 5 C 1S -0.00086 -0.21365 0.43864 0.00039 -0.06927 18 1PX 0.00069 0.15559 0.25432 -0.00021 -0.34078 19 1PY -0.00085 -0.20411 0.01104 0.00043 0.39373 20 1PZ -0.03350 0.00027 0.00002 0.04931 -0.00020 21 6 C 1S -0.00070 -0.18058 -0.29357 -0.00004 0.02381 22 1PX 0.00077 0.14505 0.05097 0.00000 0.20081 23 1PY 0.00016 0.03098 -0.03809 -0.00014 0.01444 24 1PZ 0.39402 -0.00186 0.00002 -0.25722 0.00017 25 7 H 1S -0.20612 0.18242 0.00070 0.30671 -0.06166 26 8 H 1S 0.20760 0.18079 -0.00106 0.30685 0.06180 27 9 H 1S -0.30655 0.18482 -0.21783 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33 15 H 1S -0.03262 -0.00186 0.00566 0.00001 -0.00282 34 16 H 1S -0.00079 0.00798 0.02289 -0.03147 0.00142 16 17 18 19 20 16 1PZ 1.01978 17 5 C 1S -0.00006 1.10669 18 1PX -0.00015 -0.04008 1.00005 19 1PY 0.00031 0.04665 -0.03539 1.02802 20 1PZ 0.97325 -0.00002 0.00001 0.00000 1.01978 21 6 C 1S -0.00001 0.23350 -0.22009 -0.37523 0.00012 22 1PX 0.00000 0.30144 -0.17399 -0.40749 0.00012 23 1PY -0.00002 0.38150 -0.34264 -0.44212 0.00021 24 1PZ -0.07559 -0.00017 0.00014 0.00026 0.15265 25 7 H 1S -0.00616 0.02153 -0.01861 -0.02899 0.01107 26 8 H 1S -0.01103 0.00566 -0.00002 -0.00283 0.00614 27 9 H 1S 0.03755 0.02289 0.03149 0.00141 -0.10044 28 10 H 1S -0.00016 -0.01935 -0.01634 0.00677 -0.00001 29 11 H 1S 0.00000 0.56689 -0.41530 0.68635 -0.00028 30 12 H 1S 0.10037 -0.00206 -0.00367 0.00166 -0.03752 31 13 H 1S -0.03753 0.02292 0.03152 0.00148 0.10037 32 14 H 1S 0.01107 0.00565 -0.00002 -0.00283 -0.00617 33 15 H 1S 0.00615 0.02155 -0.01862 -0.02902 -0.01103 34 16 H 1S -0.10045 -0.00205 -0.00368 0.00168 0.03756 21 22 23 24 25 21 6 C 1S 1.07954 22 1PX -0.04463 1.05102 23 1PY -0.00654 -0.00127 0.98316 24 1PZ 0.00002 0.00003 0.00001 1.13783 25 7 H 1S -0.00589 -0.00747 0.00138 0.00529 0.87710 26 8 H 1S 0.01988 0.01949 -0.03267 -0.00185 0.03686 27 9 H 1S 0.00509 0.00349 -0.00078 0.00798 -0.00187 28 10 H 1S 0.04509 0.05330 0.06771 -0.00003 0.00647 29 11 H 1S -0.02187 -0.02081 -0.01885 0.00002 -0.00598 30 12 H 1S 0.50156 -0.48812 0.02107 -0.68822 -0.02389 31 13 H 1S 0.00509 0.00349 -0.00079 -0.00797 -0.00355 32 14 H 1S 0.01985 0.01946 -0.03262 0.00184 -0.02440 33 15 H 1S -0.00589 -0.00748 0.00138 -0.00529 0.01575 34 16 H 1S 0.50155 -0.48750 0.02122 0.68864 0.03652 26 27 28 29 30 26 8 H 1S 0.87710 27 9 H 1S -0.02390 0.86502 28 10 H 1S -0.00600 -0.00214 0.86830 29 11 H 1S 0.00648 -0.00562 -0.01855 0.86830 30 12 H 1S -0.00188 -0.00798 -0.00563 -0.00219 0.86503 31 13 H 1S 0.03646 0.02242 -0.00220 -0.00563 0.01469 32 14 H 1S 0.01575 0.03656 -0.00597 0.00646 -0.00354 33 15 H 1S -0.02440 -0.00353 0.00647 -0.00599 0.03650 34 16 H 1S -0.00354 0.01471 -0.00562 -0.00215 0.02242 31 32 33 34 31 13 H 1S 0.86503 32 14 H 1S -0.02389 0.87709 33 15 H 1S -0.00188 0.03692 0.87710 34 16 H 1S -0.00798 -0.00187 -0.02389 0.86502 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08472 2 1PX 0.00000 0.99339 3 1PY 0.00000 0.00000 1.02482 4 1PZ 0.00000 0.00000 0.00000 1.13844 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.08472 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.99339 7 1PY 0.00000 1.02482 8 1PZ 0.00000 0.00000 1.13844 9 3 C 1S 0.00000 0.00000 0.00000 1.07954 10 1PX 0.00000 0.00000 0.00000 0.00000 1.05102 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.98316 12 1PZ 0.00000 1.13783 13 4 C 1S 0.00000 0.00000 1.10669 14 1PX 0.00000 0.00000 0.00000 1.00005 15 1PY 0.00000 0.00000 0.00000 0.00000 1.02802 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.01978 17 5 C 1S 0.00000 1.10669 18 1PX 0.00000 0.00000 1.00005 19 1PY 0.00000 0.00000 0.00000 1.02802 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.01978 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.07954 22 1PX 0.00000 1.05102 23 1PY 0.00000 0.00000 0.98316 24 1PZ 0.00000 0.00000 0.00000 1.13783 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.87710 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.87710 27 9 H 1S 0.00000 0.86502 28 10 H 1S 0.00000 0.00000 0.86830 29 11 H 1S 0.00000 0.00000 0.00000 0.86830 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86503 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.86503 32 14 H 1S 0.00000 0.87709 33 15 H 1S 0.00000 0.00000 0.87710 34 16 H 1S 0.00000 0.00000 0.00000 0.86502 Gross orbital populations: 1 1 1 C 1S 1.08472 2 1PX 0.99339 3 1PY 1.02482 4 1PZ 1.13844 5 2 C 1S 1.08472 6 1PX 0.99339 7 1PY 1.02482 8 1PZ 1.13844 9 3 C 1S 1.07954 10 1PX 1.05102 11 1PY 0.98316 12 1PZ 1.13783 13 4 C 1S 1.10669 14 1PX 1.00005 15 1PY 1.02802 16 1PZ 1.01978 17 5 C 1S 1.10669 18 1PX 1.00005 19 1PY 1.02802 20 1PZ 1.01978 21 6 C 1S 1.07954 22 1PX 1.05102 23 1PY 0.98316 24 1PZ 1.13783 25 7 H 1S 0.87710 26 8 H 1S 0.87710 27 9 H 1S 0.86502 28 10 H 1S 0.86830 29 11 H 1S 0.86830 30 12 H 1S 0.86503 31 13 H 1S 0.86503 32 14 H 1S 0.87709 33 15 H 1S 0.87710 34 16 H 1S 0.86502 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.241368 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.241369 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.251547 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.154541 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.154540 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.251547 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.877098 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.877105 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865015 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.868299 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.868299 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865030 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.865032 0.000000 0.000000 0.000000 14 H 0.000000 0.877094 0.000000 0.000000 15 H 0.000000 0.000000 0.877100 0.000000 16 H 0.000000 0.000000 0.000000 0.865017 Mulliken charges: 1 1 C -0.241368 2 C -0.241369 3 C -0.251547 4 C -0.154541 5 C -0.154540 6 C -0.251547 7 H 0.122902 8 H 0.122895 9 H 0.134985 10 H 0.131701 11 H 0.131701 12 H 0.134970 13 H 0.134968 14 H 0.122906 15 H 0.122900 16 H 0.134983 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.004434 2 C 0.004433 3 C 0.018406 4 C -0.022840 5 C -0.022839 6 C 0.018406 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.4606 Z= 0.0003 Tot= 0.4606 N-N= 1.453810248515D+02 E-N=-2.488576451376D+02 KE=-2.114058903915D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.063091 -1.092545 2 O -0.957929 -0.985601 3 O -0.951445 -0.970266 4 O -0.797854 -0.804523 5 O -0.768414 -0.779655 6 O -0.609449 -0.603117 7 O -0.599359 -0.638881 8 O -0.594969 -0.606855 9 O -0.523806 -0.546397 10 O -0.520454 -0.465219 11 O -0.481979 -0.480375 12 O -0.474287 -0.496412 13 O -0.468105 -0.468440 14 O -0.419049 -0.411120 15 O -0.405515 -0.406080 16 O -0.400523 -0.444303 17 O -0.342902 -0.370506 18 V 0.057685 -0.250554 19 V 0.149684 -0.187545 20 V 0.155253 -0.188405 21 V 0.172912 -0.189751 22 V 0.173068 -0.170272 23 V 0.189246 -0.176058 24 V 0.195538 -0.251074 25 V 0.207992 -0.233912 26 V 0.220926 -0.220794 27 V 0.223083 -0.238873 28 V 0.229407 -0.226440 29 V 0.233674 -0.207539 30 V 0.238493 -0.173343 31 V 0.238627 -0.224496 32 V 0.241708 -0.232001 33 V 0.242717 -0.240140 34 V 0.247145 -0.196566 Total kinetic energy from orbitals=-2.114058903915D+01 1|1| IMPERIAL COLLEGE-CHWS-266|FOpt|RPM6|ZDO|C6H10|XLT15|06-Feb-2018|0 ||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop =full gfprint||Title Card Required||0,1|C,-1.1548544618,0.2968735391,0 .0000462705|C,0.3828165995,0.2968097317,-0.0000231048|C,1.124716439,1. 6414893492,0.000157573|C,0.2806186485,2.8725182518,-0.0011833046|C,-1. 0524339712,2.8725725515,-0.0016320979|C,-1.896638948,1.641623912,-0.00 06909476|H,-1.4966558288,-0.2848044536,-0.8805567289|H,0.7245732451,-0 .2845424277,0.8808123596|H,1.798042234,1.6809788188,0.8845117529|H,0.8 458237077,3.8052066409,-0.0017617473|H,-1.6175542036,3.8053158725,-0.0 026552016|H,-2.5709828646,1.6801872104,-0.8843075118|H,1.7996980823,1. 6802036798,-0.8829721482|H,0.7245209187,-0.2842940839,-0.8810435341|H, -1.4966146763,-0.2838299264,0.8813036472|H,-2.5706036704,1.6813671139, 0.8831722436||Version=EM64W-G09RevD.01|State=1-A|HF=0.0027784|RMSD=9.4 87e-009|RMSF=1.651e-004|Dipole=-0.0000109,-0.18123,0.0002354|PG=C01 [X (C6H10)]||@ HEAVEN'S NET CASTS WIDE. THOUGH ITS MESHES ARE COARSE, NOTHING SLIPS THROUGH. -- LAO-TSU Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 09:28:54 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EXCERSIE 1\product.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1548544618,0.2968735391,0.0000462705 C,0,0.3828165995,0.2968097317,-0.0000231048 C,0,1.124716439,1.6414893492,0.000157573 C,0,0.2806186485,2.8725182518,-0.0011833046 C,0,-1.0524339712,2.8725725515,-0.0016320979 C,0,-1.896638948,1.641623912,-0.0006909476 H,0,-1.4966558288,-0.2848044536,-0.8805567289 H,0,0.7245732451,-0.2845424277,0.8808123596 H,0,1.798042234,1.6809788188,0.8845117529 H,0,0.8458237077,3.8052066409,-0.0017617473 H,0,-1.6175542036,3.8053158725,-0.0026552016 H,0,-2.5709828646,1.6801872104,-0.8843075118 H,0,1.7996980823,1.6802036798,-0.8829721482 H,0,0.7245209187,-0.2842940839,-0.8810435341 H,0,-1.4966146763,-0.2838299264,0.8813036472 H,0,-2.5706036704,1.6813671139,0.8831722436 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5377 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5358 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1093 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.1093 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5358 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.1093 calculate D2E/DX2 analytically ! ! R7 R(2,14) 1.1093 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4926 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.1122 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.1122 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.3331 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.0906 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.4926 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.0906 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.1122 calculate D2E/DX2 analytically ! ! R16 R(6,16) 1.1122 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.8842 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 107.942 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 107.9442 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 108.0548 calculate D2E/DX2 analytically ! ! A5 A(6,1,15) 108.0555 calculate D2E/DX2 analytically ! ! A6 A(7,1,15) 105.1413 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.8845 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 107.9422 calculate D2E/DX2 analytically ! ! A9 A(1,2,14) 107.9437 calculate D2E/DX2 analytically ! ! A10 A(3,2,8) 108.055 calculate D2E/DX2 analytically ! ! A11 A(3,2,14) 108.0558 calculate D2E/DX2 analytically ! ! A12 A(8,2,14) 105.1406 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 116.6753 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 108.883 calculate D2E/DX2 analytically ! ! A15 A(2,3,13) 108.8782 calculate D2E/DX2 analytically ! ! A16 A(4,3,9) 108.2877 calculate D2E/DX2 analytically ! ! A17 A(4,3,13) 108.287 calculate D2E/DX2 analytically ! ! A18 A(9,3,13) 105.2315 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 124.4402 calculate D2E/DX2 analytically ! ! A20 A(3,4,10) 114.3465 calculate D2E/DX2 analytically ! ! A21 A(5,4,10) 121.2133 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 124.4406 calculate D2E/DX2 analytically ! ! A23 A(4,5,11) 121.2127 calculate D2E/DX2 analytically ! ! A24 A(6,5,11) 114.3467 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 116.6752 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 108.8803 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 108.8803 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 108.2899 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 108.2858 calculate D2E/DX2 analytically ! ! A30 A(12,6,16) 105.2311 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.042 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 123.4566 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,14) -123.375 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 123.4559 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -113.1295 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,14) 0.0389 calculate D2E/DX2 analytically ! ! D7 D(15,1,2,3) -123.3748 calculate D2E/DX2 analytically ! ! D8 D(15,1,2,8) 0.0398 calculate D2E/DX2 analytically ! ! D9 D(15,1,2,14) 113.2082 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 0.0085 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,12) 122.8963 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,16) -122.8738 calculate D2E/DX2 analytically ! ! D13 D(7,1,6,5) -123.3498 calculate D2E/DX2 analytically ! ! D14 D(7,1,6,12) -0.462 calculate D2E/DX2 analytically ! ! D15 D(7,1,6,16) 113.7678 calculate D2E/DX2 analytically ! ! D16 D(15,1,6,5) 123.3704 calculate D2E/DX2 analytically ! ! D17 D(15,1,6,12) -113.7418 calculate D2E/DX2 analytically ! ! D18 D(15,1,6,16) 0.4881 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) -0.0677 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,9) 122.8195 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,13) -122.9499 calculate D2E/DX2 analytically ! ! D22 D(8,2,3,4) -123.4267 calculate D2E/DX2 analytically ! ! D23 D(8,2,3,9) -0.5396 calculate D2E/DX2 analytically ! ! D24 D(8,2,3,13) 113.6911 calculate D2E/DX2 analytically ! ! D25 D(14,2,3,4) 123.2941 calculate D2E/DX2 analytically ! ! D26 D(14,2,3,9) -113.8188 calculate D2E/DX2 analytically ! ! D27 D(14,2,3,13) 0.4118 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) 0.0453 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,10) -179.9565 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,5) -123.1495 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,10) 56.8486 calculate D2E/DX2 analytically ! ! D32 D(13,3,4,5) 123.2332 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,10) -56.7687 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,6) 0.0079 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,11) -179.998 calculate D2E/DX2 analytically ! ! D36 D(10,4,5,6) -179.9902 calculate D2E/DX2 analytically ! ! D37 D(10,4,5,11) 0.0039 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,1) -0.0355 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,12) -123.2286 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,16) 123.1541 calculate D2E/DX2 analytically ! ! D41 D(11,5,6,1) 179.97 calculate D2E/DX2 analytically ! ! D42 D(11,5,6,12) 56.7769 calculate D2E/DX2 analytically ! ! D43 D(11,5,6,16) -56.8404 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 -1.154854 0.296874 0.000046 2 6 0 0.382817 0.296810 -0.000023 3 6 0 1.124716 1.641489 0.000158 4 6 0 0.280619 2.872518 -0.001183 5 6 0 -1.052434 2.872573 -0.001632 6 6 0 -1.896639 1.641624 -0.000691 7 1 0 -1.496656 -0.284804 -0.880557 8 1 0 0.724573 -0.284542 0.880812 9 1 0 1.798042 1.680979 0.884512 10 1 0 0.845824 3.805207 -0.001762 11 1 0 -1.617554 3.805316 -0.002655 12 1 0 -2.570983 1.680187 -0.884308 13 1 0 1.799698 1.680204 -0.882972 14 1 0 0.724521 -0.284294 -0.881044 15 1 0 -1.496615 -0.283830 0.881304 16 1 0 -2.570604 1.681367 0.883172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537671 0.000000 3 C 2.646589 1.535766 0.000000 4 C 2.948649 2.577735 1.492627 0.000000 5 C 2.577735 2.948644 2.501110 1.333053 0.000000 6 C 1.535773 2.646591 3.021356 2.501110 1.492621 7 H 1.109342 2.155465 3.370142 3.728363 3.307396 8 H 2.155468 1.109342 2.155288 3.307876 3.728785 9 H 3.378998 2.168223 1.112209 2.122922 3.214088 10 H 4.038702 3.538817 2.181618 1.090580 2.114991 11 H 3.538823 4.038701 3.493165 2.114988 1.090583 12 H 2.168192 3.379441 3.800259 3.214528 2.122944 13 H 3.379749 2.168163 1.112213 2.122915 3.214523 14 H 2.155488 1.109342 2.155299 3.307063 3.727833 15 H 1.109338 2.155491 3.369666 3.728254 3.307529 16 H 2.168197 3.379308 3.799565 3.214093 2.122896 6 7 8 9 10 6 C 0.000000 7 H 2.155290 0.000000 8 H 3.370151 2.834833 0.000000 9 H 3.799448 4.223128 2.239559 0.000000 10 H 3.493164 4.794547 4.185652 2.490892 0.000000 11 H 2.181618 4.185022 4.795103 4.119001 2.463378 12 H 1.112207 2.239506 4.223328 4.713502 4.119364 13 H 3.800371 3.837605 2.850799 1.767485 2.490391 14 H 3.369668 2.221177 1.761856 2.851654 4.184718 15 H 2.155297 1.761861 2.221188 3.836046 4.794480 16 H 1.112215 2.851304 3.837056 4.368646 4.118954 11 12 13 14 15 11 H 0.000000 12 H 2.490484 0.000000 13 H 4.119305 4.370681 0.000000 14 H 4.793933 3.836606 2.239478 0.000000 15 H 4.185346 2.851142 4.223242 2.835368 0.000000 16 H 2.490813 1.767480 4.713683 4.223047 2.239521 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 -0.768830 -1.245057 0.000050 2 6 0 0.768841 -1.245048 -0.000373 3 6 0 1.510677 0.099667 0.000374 4 6 0 0.666521 1.330656 -0.000097 5 6 0 -0.666532 1.330648 -0.000239 6 6 0 -1.510678 0.099659 0.000222 7 1 0 -1.110807 -1.826268 -0.880793 8 1 0 1.110828 -1.826867 0.880064 9 1 0 2.184205 0.138703 0.884594 10 1 0 1.231682 2.263372 -0.000294 11 1 0 -1.231696 2.263365 -0.000620 12 1 0 -2.185228 0.138675 -0.883218 13 1 0 2.185453 0.138898 -0.882890 14 1 0 1.110370 -1.825652 -0.881791 15 1 0 -1.110360 -1.826260 0.881068 16 1 0 -2.184441 0.138885 0.884262 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5941978 4.4656358 2.3994749 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.452878225705 -2.352816362081 0.000095209321 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 1.452898857542 -2.352799047196 -0.000705658858 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 2.854766209928 0.188343090372 0.000706425817 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.259541973583 2.514575958718 -0.000183862616 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -1.259562529033 2.514559554178 -0.000451318273 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -2.854768245294 0.188327452819 0.000418984561 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -2.099120758766 -3.451146199849 -1.664457046860 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 2.099160945112 -3.452277593047 1.663080420444 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 4.127549201476 0.262111088950 1.671641012351 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 2.327541088913 4.277152573235 -0.000556384242 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 -2.327568795267 4.277139124674 -0.001171780097 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 -4.129481863631 0.262056931639 -1.669040364519 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 4.129908491721 0.262478413973 -1.668420438525 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 2.098294613004 -3.449982152568 -1.666343834944 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 -2.098275649581 -3.451130754998 1.664976951396 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 -4.127995519109 0.262454687128 1.671012785287 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 145.3810248515 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EXCERSIE 1\product.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.277842440002E-02 A.U. after 2 cycles NFock= 1 Conv=0.10D-08 -V/T= 1.0001 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=2.71D-01 Max=3.49D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.68D-02 Max=2.32D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=7.37D-03 Max=5.27D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.59D-04 Max=7.47D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.09D-04 Max=5.48D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.86D-05 Max=1.21D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 47 RMS=2.25D-06 Max=1.30D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=2.79D-07 Max=1.33D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 1 RMS=3.16D-08 Max=1.68D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.87D-09 Max=1.28D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 42.95 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 -- -1.06309 -0.95793 -0.95144 -0.79785 -0.76841 Alpha occ. eigenvalues -- -0.60945 -0.59936 -0.59497 -0.52381 -0.52045 Alpha occ. eigenvalues -- -0.48198 -0.47429 -0.46811 -0.41905 -0.40552 Alpha occ. eigenvalues -- -0.40052 -0.34290 Alpha virt. eigenvalues -- 0.05769 0.14968 0.15525 0.17291 0.17307 Alpha virt. eigenvalues -- 0.18925 0.19554 0.20799 0.22093 0.22308 Alpha virt. eigenvalues -- 0.22941 0.23367 0.23849 0.23863 0.24171 Alpha virt. eigenvalues -- 0.24272 0.24714 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.06309 -0.95793 -0.95144 -0.79785 -0.76841 1 1 C 1S 0.36348 0.23573 -0.37737 -0.19352 -0.34719 2 1PX 0.04187 -0.14756 -0.06962 -0.16669 0.18860 3 1PY 0.06842 0.07767 0.06974 0.17318 0.05457 4 1PZ -0.00001 0.00002 0.00002 0.00008 -0.00007 5 2 C 1S 0.36348 -0.23575 -0.37736 -0.19351 0.34720 6 1PX -0.04187 -0.14755 0.06963 0.16669 0.18859 7 1PY 0.06842 -0.07767 0.06974 0.17319 -0.05457 8 1PZ 0.00004 -0.00003 -0.00001 0.00009 -0.00008 9 3 C 1S 0.35457 -0.46642 0.01962 0.36970 -0.06024 10 1PX -0.08805 -0.01385 -0.02387 0.13930 -0.00621 11 1PY -0.00778 0.00436 0.18658 0.01873 -0.29591 12 1PZ -0.00005 0.00003 0.00001 0.00009 -0.00007 13 4 C 1S 0.35071 -0.19998 0.43798 -0.19653 -0.28104 14 1PX -0.06227 -0.16200 -0.13147 0.23233 -0.20988 15 1PY -0.08897 0.07881 0.04966 -0.17550 -0.01222 16 1PZ 0.00002 -0.00003 -0.00001 0.00011 -0.00005 17 5 C 1S 0.35071 0.20000 0.43797 -0.19653 0.28104 18 1PX 0.06227 -0.16199 0.13148 -0.23233 -0.20988 19 1PY -0.08897 -0.07881 0.04967 -0.17550 0.01222 20 1PZ 0.00004 0.00003 0.00002 0.00007 -0.00002 21 6 C 1S 0.35457 0.46642 0.01960 0.36970 0.06024 22 1PX 0.08805 -0.01385 0.02387 -0.13930 -0.00621 23 1PY -0.00778 -0.00435 0.18658 0.01873 0.29591 24 1PZ -0.00002 -0.00001 -0.00001 0.00006 -0.00005 25 7 H 1S 0.14550 0.10981 -0.18001 -0.10913 -0.20569 26 8 H 1S 0.14550 -0.10982 -0.18002 -0.10911 0.20571 27 9 H 1S 0.13730 -0.21467 0.00404 0.21231 -0.03369 28 10 H 1S 0.11436 -0.10059 0.18895 -0.10472 -0.19901 29 11 H 1S 0.11436 0.10060 0.18895 -0.10472 0.19901 30 12 H 1S 0.13729 0.21469 0.00402 0.21232 0.03368 31 13 H 1S 0.13729 -0.21470 0.00404 0.21233 -0.03366 32 14 H 1S 0.14551 -0.10981 -0.17999 -0.10911 0.20569 33 15 H 1S 0.14551 0.10980 -0.18001 -0.10909 -0.20571 34 16 H 1S 0.13730 0.21468 0.00404 0.21232 0.03366 6 7 8 9 10 O O O O O Eigenvalues -- -0.60945 -0.59936 -0.59497 -0.52381 -0.52045 1 1 C 1S -0.00730 0.20522 -0.00125 -0.00006 0.01947 2 1PX -0.12702 -0.07306 0.00055 0.00102 0.37151 3 1PY -0.24697 -0.16349 0.00079 -0.00024 -0.13158 4 1PZ -0.00018 0.00251 0.43236 -0.26565 0.00056 5 2 C 1S -0.00728 -0.20522 0.00124 0.00014 0.01947 6 1PX 0.12704 -0.07304 0.00055 -0.00100 -0.37151 7 1PY -0.24699 0.16346 -0.00131 -0.00059 -0.13159 8 1PZ -0.00022 0.00284 0.43235 0.26564 -0.00076 9 3 C 1S -0.00877 0.21157 -0.00129 -0.00009 -0.01073 10 1PX 0.31818 0.21670 -0.00127 -0.00053 -0.08779 11 1PY 0.01879 -0.06778 0.00025 0.00095 0.37889 12 1PZ -0.00011 0.00233 0.33401 0.47208 -0.00106 13 4 C 1S 0.00627 -0.27080 0.00161 0.00017 0.01570 14 1PX 0.19930 -0.16981 0.00095 0.00102 0.40398 15 1PY 0.37834 -0.15031 0.00120 -0.00027 -0.14057 16 1PZ -0.00015 0.00097 0.15486 0.08941 0.00001 17 5 C 1S 0.00624 0.27080 -0.00161 -0.00009 0.01570 18 1PX -0.19929 -0.16983 0.00103 -0.00090 -0.40398 19 1PY 0.37832 0.15036 -0.00065 -0.00048 -0.14058 20 1PZ -0.00020 0.00078 0.15486 -0.08940 0.00039 21 6 C 1S -0.00875 -0.21157 0.00125 0.00007 -0.01072 22 1PX -0.31821 0.21667 -0.00142 -0.00008 0.08780 23 1PY 0.01879 0.06779 -0.00035 0.00089 0.37889 24 1PZ -0.00015 0.00168 0.33401 -0.47208 0.00129 25 7 H 1S 0.11168 0.16685 -0.23812 0.15541 -0.02398 26 8 H 1S 0.11158 -0.16673 0.23820 0.15558 -0.02404 27 9 H 1S 0.12741 0.18655 0.17927 0.27390 -0.03545 28 10 H 1S 0.28423 -0.28178 0.00182 0.00031 0.07843 29 11 H 1S 0.28420 0.28181 -0.00159 0.00003 0.07842 30 12 H 1S 0.12777 -0.18633 -0.17907 0.27400 -0.03565 31 13 H 1S 0.12777 0.18421 -0.18131 -0.27412 -0.03423 32 14 H 1S 0.11160 -0.16968 -0.23614 -0.15561 -0.02315 33 15 H 1S 0.11145 0.16958 0.23622 -0.15578 -0.02321 34 16 H 1S 0.12745 -0.18441 0.18150 -0.27400 -0.03405 11 12 13 14 15 O O O O O Eigenvalues -- -0.48198 -0.47429 -0.46811 -0.41905 -0.40552 1 1 C 1S 0.09761 0.00017 0.04448 -0.01451 -0.00263 2 1PX 0.18336 0.00020 -0.00578 -0.45804 0.04496 3 1PY 0.40245 0.00088 0.28231 0.00776 -0.34220 4 1PZ 0.00061 -0.33187 0.00009 0.00008 -0.00133 5 2 C 1S 0.09761 0.00014 -0.04447 -0.01451 0.00263 6 1PX -0.18336 -0.00042 -0.00577 0.45804 0.04490 7 1PY 0.40247 0.00059 -0.28228 0.00782 0.34219 8 1PZ 0.00072 -0.33187 0.00016 -0.00014 0.00129 9 3 C 1S 0.01855 0.00000 -0.10229 -0.00625 0.00313 10 1PX -0.11422 0.00011 0.47164 -0.32580 -0.00240 11 1PY -0.23657 -0.00044 0.02633 -0.00483 -0.40445 12 1PZ -0.00056 0.35187 -0.00001 0.00012 -0.00068 13 4 C 1S -0.05873 -0.00020 -0.04947 0.03626 0.00912 14 1PX 0.18618 0.00004 -0.01048 0.29623 -0.01743 15 1PY 0.28665 0.00081 0.28638 -0.06413 0.33568 16 1PZ -0.00062 0.30146 -0.00020 0.00023 -0.00022 17 5 C 1S -0.05873 -0.00010 0.04946 0.03625 -0.00912 18 1PX -0.18618 -0.00014 -0.01048 -0.29623 -0.01739 19 1PY 0.28666 0.00064 -0.28636 -0.06417 -0.33567 20 1PZ -0.00069 0.30146 -0.00006 0.00011 0.00040 21 6 C 1S 0.01855 0.00006 0.10229 -0.00625 -0.00313 22 1PX 0.11419 0.00038 0.47165 0.32579 -0.00245 23 1PY -0.23656 -0.00055 -0.02636 -0.00478 0.40446 24 1PZ -0.00061 0.35188 -0.00029 -0.00006 0.00063 25 7 H 1S -0.15383 0.20522 -0.09040 0.10558 0.13952 26 8 H 1S -0.15320 -0.20570 0.09056 0.10552 -0.13793 27 9 H 1S -0.04860 0.21308 0.16822 -0.16708 -0.01175 28 10 H 1S 0.23127 0.00039 0.16450 0.11080 0.25595 29 11 H 1S 0.23128 0.00034 -0.16449 0.11077 -0.25597 30 12 H 1S -0.04796 -0.21301 -0.16840 -0.16736 0.01090 31 13 H 1S -0.04805 -0.21275 0.16866 -0.16755 -0.01090 32 14 H 1S -0.15368 0.20540 0.09011 0.10554 -0.13935 33 15 H 1S -0.15303 -0.20588 -0.09028 0.10552 0.13774 34 16 H 1S -0.04867 0.21283 -0.16849 -0.16725 0.01180 16 17 18 19 20 O O V V V Eigenvalues -- -0.40052 -0.34290 0.05769 0.14968 0.15525 1 1 C 1S 0.00003 0.00005 -0.00003 0.11691 0.13084 2 1PX -0.00019 0.00004 0.00005 -0.12365 0.56075 3 1PY 0.00095 0.00010 -0.00007 0.37162 -0.04330 4 1PZ -0.44574 0.05375 -0.00468 0.00004 -0.00014 5 2 C 1S 0.00000 0.00004 0.00005 0.11692 -0.13082 6 1PX -0.00003 0.00001 0.00006 0.12354 0.56077 7 1PY -0.00099 0.00007 0.00009 0.37159 0.04339 8 1PZ 0.44575 0.05375 0.00468 0.00019 -0.00010 9 3 C 1S 0.00004 0.00000 -0.00002 -0.07622 -0.08352 10 1PX -0.00009 0.00007 0.00003 0.07878 0.23535 11 1PY 0.00103 0.00001 0.00002 0.46763 -0.01311 12 1PZ -0.24619 -0.22374 -0.01526 0.00010 0.00009 13 4 C 1S 0.00000 0.00000 0.00000 -0.06200 0.08667 14 1PX 0.00016 -0.00009 -0.00007 -0.07673 0.18460 15 1PY -0.00102 0.00013 0.00019 0.21335 -0.12029 16 1PZ -0.06033 0.61919 0.69160 -0.00010 0.00002 17 5 C 1S 0.00001 0.00000 0.00001 -0.06199 -0.08668 18 1PX -0.00001 -0.00003 0.00006 0.07669 0.18461 19 1PY 0.00101 0.00025 -0.00026 0.21333 0.12032 20 1PZ 0.06033 0.61919 -0.69160 -0.00010 0.00001 21 6 C 1S 0.00001 -0.00002 0.00000 -0.07625 0.08350 22 1PX 0.00009 -0.00006 0.00000 -0.07884 0.23532 23 1PY -0.00110 -0.00008 -0.00003 0.46764 0.01320 24 1PZ 0.24619 -0.22374 0.01525 -0.00003 -0.00008 25 7 H 1S 0.30147 -0.03881 0.00269 0.10665 0.07535 26 8 H 1S 0.30212 0.03875 0.00266 0.10670 -0.07536 27 9 H 1S -0.16565 -0.17419 -0.10352 -0.00893 -0.11640 28 10 H 1S -0.00070 -0.00005 0.00001 -0.15531 -0.09726 29 11 H 1S 0.00078 0.00001 0.00001 -0.15533 0.09724 30 12 H 1S -0.16558 0.17410 -0.10344 -0.00898 0.11655 31 13 H 1S 0.16547 0.17408 0.10344 -0.00896 -0.11664 32 14 H 1S -0.30160 -0.03882 -0.00270 0.10656 -0.07529 33 15 H 1S -0.30225 0.03875 -0.00267 0.10658 0.07534 34 16 H 1S 0.16554 -0.17417 0.10352 -0.00895 0.11648 21 22 23 24 25 V V V V V Eigenvalues -- 0.17291 0.17307 0.18925 0.19554 0.20799 1 1 C 1S -0.11323 0.20046 -0.22414 0.00018 -0.00004 2 1PX 0.06110 -0.07573 -0.32352 0.00037 -0.00007 3 1PY -0.20919 0.39353 -0.18114 0.00019 -0.00001 4 1PZ -0.00009 -0.00006 0.00031 0.36165 0.23708 5 2 C 1S -0.11148 -0.20145 0.22414 -0.00027 0.00004 6 1PX -0.06040 -0.07627 -0.32352 0.00036 -0.00022 7 1PY -0.20572 -0.39537 0.18114 -0.00050 0.00013 8 1PZ -0.00022 -0.00030 0.00059 0.36167 -0.23708 9 3 C 1S 0.24928 0.07097 -0.14789 0.00017 0.00002 10 1PX -0.42664 -0.08401 0.30536 -0.00056 0.00027 11 1PY 0.10070 -0.46956 -0.12942 0.00007 -0.00003 12 1PZ -0.00034 -0.00012 0.00044 0.24351 -0.38746 13 4 C 1S -0.18047 0.14310 0.10063 -0.00011 -0.00008 14 1PX -0.14293 0.08488 0.33605 -0.00033 0.00016 15 1PY 0.33513 -0.18538 -0.14802 0.00014 0.00007 16 1PZ -0.00006 0.00015 0.00003 -0.02490 0.08730 17 5 C 1S -0.17921 -0.14468 -0.10064 -0.00003 0.00006 18 1PX 0.14217 0.08613 0.33605 -0.00024 0.00019 19 1PY 0.33349 0.18832 0.14804 0.00000 -0.00010 20 1PZ -0.00011 -0.00013 -0.00001 -0.02490 -0.08730 21 6 C 1S 0.24989 -0.06877 0.14790 -0.00006 -0.00002 22 1PX 0.42736 -0.08025 0.30537 -0.00004 0.00017 23 1PY 0.09657 0.47040 0.12944 0.00005 0.00007 24 1PZ -0.00026 -0.00006 -0.00002 0.24350 0.38748 25 7 H 1S -0.00641 0.03484 -0.02109 0.32745 0.20133 26 8 H 1S -0.00591 -0.03494 0.02092 -0.32741 0.20133 27 9 H 1S 0.08368 0.01271 -0.07029 -0.21773 0.32012 28 10 H 1S -0.08823 0.00704 -0.15723 0.00015 -0.00006 29 11 H 1S -0.08816 -0.00781 0.15722 -0.00014 0.00010 30 12 H 1S 0.08369 -0.01201 0.07017 0.21776 0.32015 31 13 H 1S 0.08360 0.01271 -0.06981 0.21791 -0.32012 32 14 H 1S -0.00612 -0.03504 0.02167 0.32743 -0.20135 33 15 H 1S -0.00623 0.03502 -0.02151 -0.32737 -0.20135 34 16 H 1S 0.08381 -0.01193 0.06994 -0.21786 -0.32013 26 27 28 29 30 V V V V V Eigenvalues -- 0.22093 0.22308 0.22941 0.23367 0.23849 1 1 C 1S -0.00069 -0.16823 0.02406 0.00004 0.00886 2 1PX 0.00024 0.06632 -0.04702 0.00012 -0.03269 3 1PY 0.00055 0.14418 0.09175 -0.00014 -0.11155 4 1PZ -0.26313 0.00127 -0.00018 0.41776 -0.00021 5 2 C 1S -0.00068 -0.16824 -0.02405 -0.00008 -0.00933 6 1PX -0.00028 -0.06632 -0.04702 -0.00015 -0.03292 7 1PY 0.00079 0.14417 -0.09175 0.00028 0.11185 8 1PZ -0.26312 0.00093 0.00021 -0.41775 0.00025 9 3 C 1S -0.00071 -0.18057 0.29356 0.00015 -0.02492 10 1PX -0.00080 -0.14506 0.05097 0.00008 0.20023 11 1PY 0.00010 0.03098 0.03808 -0.00019 -0.01504 12 1PZ 0.39404 -0.00157 -0.00003 0.25723 -0.00012 13 4 C 1S -0.00092 -0.21366 -0.43863 0.00007 0.07020 14 1PX -0.00058 -0.15557 0.25433 0.00018 -0.33992 15 1PY -0.00084 -0.20409 -0.01103 -0.00014 -0.39339 16 1PZ -0.03350 0.00015 0.00004 -0.04931 0.00011 17 5 C 1S -0.00086 -0.21365 0.43864 0.00039 -0.06927 18 1PX 0.00069 0.15559 0.25432 -0.00021 -0.34077 19 1PY -0.00085 -0.20411 0.01104 0.00043 0.39373 20 1PZ -0.03350 0.00027 0.00002 0.04931 -0.00020 21 6 C 1S -0.00070 -0.18058 -0.29357 -0.00004 0.02381 22 1PX 0.00077 0.14505 0.05097 0.00000 0.20081 23 1PY 0.00016 0.03098 -0.03809 -0.00014 0.01444 24 1PZ 0.39402 -0.00186 0.00002 -0.25722 0.00017 25 7 H 1S -0.20612 0.18242 0.00070 0.30671 -0.06167 26 8 H 1S 0.20760 0.18079 -0.00106 0.30685 0.06180 27 9 H 1S -0.30655 0.18482 -0.21784 -0.18548 -0.08162 28 10 H 1S 0.00159 0.38350 0.21540 -0.00003 0.38487 29 11 H 1S 0.00160 0.38351 -0.21542 -0.00066 -0.38610 30 12 H 1S 0.30797 0.18231 0.21794 -0.18516 0.08292 31 13 H 1S 0.30794 0.18255 -0.21795 0.18503 -0.08198 32 14 H 1S -0.20612 0.18204 -0.00066 -0.30674 0.06205 33 15 H 1S 0.20761 0.18042 0.00100 -0.30689 -0.06135 34 16 H 1S -0.30649 0.18507 0.21785 0.18534 0.08257 31 32 33 34 V V V V Eigenvalues -- 0.23863 0.24171 0.24272 0.24714 1 1 C 1S 0.11221 0.33264 0.41008 0.05694 2 1PX -0.05360 -0.20445 -0.04311 0.07237 3 1PY -0.07308 -0.11352 -0.21777 -0.09424 4 1PZ 0.00018 0.00014 -0.00004 -0.00006 5 2 C 1S 0.11217 0.33272 -0.41001 -0.05694 6 1PX 0.05346 0.20446 -0.04307 0.07237 7 1PY -0.07264 -0.11355 0.21775 0.09424 8 1PZ -0.00019 -0.00021 0.00020 0.00008 9 3 C 1S 0.28634 -0.23220 0.06098 -0.31522 10 1PX 0.14768 -0.11336 -0.00739 -0.17923 11 1PY 0.15150 0.11201 -0.05953 -0.02285 12 1PZ 0.00017 0.00003 -0.00004 -0.00013 13 4 C 1S -0.23918 -0.04895 0.03528 -0.26134 14 1PX -0.21981 -0.03291 0.04187 0.25271 15 1PY -0.08864 -0.05461 0.07819 -0.20959 16 1PZ -0.00003 -0.00001 0.00000 0.00011 17 5 C 1S -0.23945 -0.04896 -0.03528 0.26134 18 1PX 0.21849 0.03288 0.04187 0.25271 19 1PY -0.08711 -0.05456 -0.07820 0.20959 20 1PZ 0.00006 0.00003 0.00002 -0.00006 21 6 C 1S 0.28642 -0.23219 -0.06104 0.31522 22 1PX -0.14689 0.11338 -0.00737 -0.17924 23 1PY 0.15156 0.11200 0.05955 0.02285 24 1PZ -0.00009 -0.00011 0.00001 0.00006 25 7 H 1S -0.09762 -0.28797 -0.35609 -0.04516 26 8 H 1S -0.09739 -0.28804 0.35596 0.04511 27 9 H 1S -0.24308 0.19595 -0.04414 0.25511 28 10 H 1S 0.32094 0.07787 -0.09346 0.20080 29 11 H 1S 0.31944 0.07782 0.09346 -0.20079 30 12 H 1S -0.24281 0.19597 0.04422 -0.25511 31 13 H 1S -0.24300 0.19605 -0.04418 0.25508 32 14 H 1S -0.09758 -0.28817 0.35604 0.04515 33 15 H 1S -0.09785 -0.28810 -0.35602 -0.04511 34 16 H 1S -0.24261 0.19603 0.04420 -0.25509 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08472 2 1PX -0.01835 0.99339 3 1PY -0.03457 0.03125 1.02482 4 1PZ 0.00001 0.00004 -0.00001 1.13844 5 2 C 1S 0.20385 0.44417 0.04836 -0.00011 1.08472 6 1PX -0.44417 -0.73448 -0.05617 0.00021 0.01835 7 1PY 0.04835 0.05616 0.09473 0.00000 -0.03457 8 1PZ 0.00015 0.00026 0.00002 0.06141 -0.00003 9 3 C 1S 0.00303 -0.00403 -0.00680 -0.00001 0.20374 10 1PX 0.00788 0.02443 -0.00393 -0.00001 -0.24949 11 1PY -0.00110 0.02188 0.01418 0.00001 -0.36946 12 1PZ -0.00002 0.00000 0.00000 -0.00010 -0.00021 13 4 C 1S -0.02628 -0.01680 -0.02029 0.00000 0.00320 14 1PX 0.00343 -0.02591 0.01678 0.00000 0.00580 15 1PY 0.02024 0.02842 0.00583 -0.00001 0.00496 16 1PZ 0.00002 -0.00004 0.00006 0.00667 0.00000 17 5 C 1S 0.00320 -0.00475 -0.00555 0.00000 -0.02627 18 1PX -0.00580 0.00993 0.01013 -0.00001 -0.00343 19 1PY 0.00496 -0.01350 0.02180 0.00000 0.02024 20 1PZ 0.00001 0.00001 -0.00002 -0.00590 0.00003 21 6 C 1S 0.20374 -0.17497 0.40938 0.00004 0.00303 22 1PX 0.24949 -0.09559 0.39247 0.00003 -0.00788 23 1PY -0.36946 0.30117 -0.55027 -0.00007 -0.00110 24 1PZ -0.00006 0.00004 -0.00010 0.06256 0.00000 25 7 H 1S 0.50319 -0.24645 -0.42003 -0.69740 -0.00659 26 8 H 1S -0.00659 -0.00414 -0.00749 -0.00608 0.50319 27 9 H 1S 0.02005 0.03796 0.00275 -0.00213 -0.00648 28 10 H 1S 0.01029 0.00446 0.00507 0.00000 0.03351 29 11 H 1S 0.03351 -0.02933 0.06010 0.00001 0.01029 30 12 H 1S -0.00650 -0.00321 -0.00770 0.00616 0.02009 31 13 H 1S 0.02012 0.03805 0.00277 0.00211 -0.00650 32 14 H 1S -0.00658 -0.00414 -0.00747 0.00609 0.50318 33 15 H 1S 0.50319 -0.24610 -0.42002 0.69753 -0.00658 34 16 H 1S -0.00649 -0.00321 -0.00769 -0.00616 0.02007 6 7 8 9 10 6 1PX 0.99339 7 1PY -0.03125 1.02482 8 1PZ 0.00001 -0.00006 1.13844 9 3 C 1S 0.17497 0.40938 0.00023 1.07954 10 1PX -0.09559 -0.39247 -0.00021 0.04463 1.05102 11 1PY -0.30117 -0.55027 -0.00037 -0.00654 0.00127 12 1PZ -0.00018 -0.00035 0.06257 0.00003 -0.00006 13 4 C 1S 0.00475 -0.00555 0.00001 0.23349 -0.30144 14 1PX 0.00993 -0.01013 0.00001 0.22009 -0.17399 15 1PY 0.01350 0.02180 0.00000 -0.37522 0.40749 16 1PZ 0.00001 -0.00003 -0.00590 0.00013 -0.00016 17 5 C 1S 0.01680 -0.02029 -0.00002 0.00149 0.00863 18 1PX -0.02591 -0.01678 -0.00001 -0.00694 0.02138 19 1PY -0.02842 0.00583 0.00002 0.00906 0.00485 20 1PZ 0.00004 0.00007 0.00667 -0.00001 0.00003 21 6 C 1S 0.00403 -0.00680 0.00001 -0.02610 0.02692 22 1PX 0.02443 0.00393 0.00000 -0.02692 0.02754 23 1PY -0.02188 0.01418 0.00000 0.00350 -0.00072 24 1PZ -0.00001 -0.00001 -0.00010 0.00001 -0.00002 25 7 H 1S 0.00413 -0.00749 0.00607 0.01988 -0.01949 26 8 H 1S 0.24646 -0.42051 0.69711 -0.00590 0.00748 27 9 H 1S 0.00320 -0.00769 -0.00617 0.50156 0.48732 28 10 H 1S 0.02933 0.06010 0.00003 -0.02187 0.02081 29 11 H 1S -0.00446 0.00507 0.00001 0.04509 -0.05330 30 12 H 1S -0.03801 0.00277 0.00213 0.00509 -0.00349 31 13 H 1S 0.00322 -0.00770 0.00614 0.50156 0.48830 32 14 H 1S 0.24609 -0.41954 -0.69782 -0.00588 0.00746 33 15 H 1S 0.00414 -0.00747 -0.00609 0.01984 -0.01946 34 16 H 1S -0.03800 0.00275 -0.00211 0.00509 -0.00349 11 12 13 14 15 11 1PY 0.98316 12 1PZ -0.00002 1.13783 13 4 C 1S 0.38150 -0.00017 1.10669 14 1PX 0.34264 -0.00015 0.04008 1.00005 15 1PY -0.44212 0.00026 0.04665 0.03539 1.02802 16 1PZ 0.00023 0.15265 -0.00001 -0.00001 0.00000 17 5 C 1S -0.00112 0.00000 0.32729 -0.51084 -0.02249 18 1PX -0.02394 0.00001 0.51084 -0.60187 -0.00947 19 1PY 0.01417 -0.00003 -0.02248 0.00946 0.13343 20 1PZ -0.00001 -0.07559 0.00006 -0.00017 0.00025 21 6 C 1S 0.00350 0.00002 0.00149 0.00694 0.00906 22 1PX 0.00072 0.00002 -0.00863 0.02138 -0.00485 23 1PY -0.04266 -0.00001 -0.00112 0.02394 0.01417 24 1PZ 0.00000 0.00395 -0.00001 0.00000 -0.00003 25 7 H 1S -0.03267 0.00183 0.00566 0.00002 -0.00283 26 8 H 1S 0.00138 -0.00528 0.02157 0.01864 -0.02905 27 9 H 1S 0.02107 0.68877 -0.00205 0.00367 0.00168 28 10 H 1S -0.01885 0.00002 0.56690 0.41530 0.68635 29 11 H 1S 0.06771 -0.00003 -0.01935 0.01634 0.00677 30 12 H 1S -0.00078 -0.00798 0.02292 -0.03154 0.00147 31 13 H 1S 0.02124 -0.68808 -0.00206 0.00369 0.00166 32 14 H 1S 0.00139 0.00530 0.02151 0.01859 -0.02896 33 15 H 1S -0.03262 -0.00186 0.00566 0.00001 -0.00282 34 16 H 1S -0.00079 0.00798 0.02289 -0.03147 0.00142 16 17 18 19 20 16 1PZ 1.01978 17 5 C 1S -0.00006 1.10669 18 1PX -0.00015 -0.04008 1.00005 19 1PY 0.00031 0.04665 -0.03539 1.02802 20 1PZ 0.97325 -0.00002 0.00001 0.00000 1.01978 21 6 C 1S -0.00001 0.23350 -0.22009 -0.37523 0.00012 22 1PX 0.00000 0.30144 -0.17399 -0.40749 0.00012 23 1PY -0.00002 0.38150 -0.34264 -0.44212 0.00021 24 1PZ -0.07559 -0.00017 0.00014 0.00026 0.15265 25 7 H 1S -0.00616 0.02153 -0.01861 -0.02899 0.01107 26 8 H 1S -0.01103 0.00566 -0.00002 -0.00283 0.00614 27 9 H 1S 0.03755 0.02289 0.03149 0.00141 -0.10044 28 10 H 1S -0.00016 -0.01935 -0.01634 0.00677 -0.00001 29 11 H 1S 0.00000 0.56689 -0.41530 0.68635 -0.00028 30 12 H 1S 0.10037 -0.00206 -0.00367 0.00166 -0.03752 31 13 H 1S -0.03753 0.02292 0.03152 0.00148 0.10037 32 14 H 1S 0.01107 0.00565 -0.00002 -0.00283 -0.00617 33 15 H 1S 0.00615 0.02155 -0.01862 -0.02902 -0.01103 34 16 H 1S -0.10045 -0.00205 -0.00368 0.00168 0.03756 21 22 23 24 25 21 6 C 1S 1.07954 22 1PX -0.04463 1.05102 23 1PY -0.00654 -0.00127 0.98316 24 1PZ 0.00002 0.00003 0.00001 1.13783 25 7 H 1S -0.00589 -0.00747 0.00138 0.00529 0.87710 26 8 H 1S 0.01988 0.01949 -0.03267 -0.00185 0.03686 27 9 H 1S 0.00509 0.00349 -0.00078 0.00798 -0.00187 28 10 H 1S 0.04509 0.05330 0.06771 -0.00003 0.00647 29 11 H 1S -0.02187 -0.02081 -0.01885 0.00002 -0.00598 30 12 H 1S 0.50156 -0.48812 0.02107 -0.68822 -0.02389 31 13 H 1S 0.00509 0.00349 -0.00079 -0.00797 -0.00355 32 14 H 1S 0.01985 0.01946 -0.03262 0.00184 -0.02440 33 15 H 1S -0.00589 -0.00748 0.00138 -0.00529 0.01575 34 16 H 1S 0.50155 -0.48750 0.02122 0.68864 0.03652 26 27 28 29 30 26 8 H 1S 0.87710 27 9 H 1S -0.02390 0.86502 28 10 H 1S -0.00600 -0.00214 0.86830 29 11 H 1S 0.00648 -0.00562 -0.01855 0.86830 30 12 H 1S -0.00188 -0.00798 -0.00563 -0.00219 0.86503 31 13 H 1S 0.03646 0.02242 -0.00220 -0.00563 0.01469 32 14 H 1S 0.01575 0.03656 -0.00597 0.00646 -0.00354 33 15 H 1S -0.02440 -0.00353 0.00647 -0.00599 0.03650 34 16 H 1S -0.00354 0.01471 -0.00562 -0.00215 0.02242 31 32 33 34 31 13 H 1S 0.86503 32 14 H 1S -0.02389 0.87709 33 15 H 1S -0.00188 0.03692 0.87710 34 16 H 1S -0.00798 -0.00187 -0.02389 0.86502 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08472 2 1PX 0.00000 0.99339 3 1PY 0.00000 0.00000 1.02482 4 1PZ 0.00000 0.00000 0.00000 1.13844 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.08472 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.07954 22 1PX 0.00000 1.05102 23 1PY 0.00000 0.00000 0.98316 24 1PZ 0.00000 0.00000 0.00000 1.13783 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.87710 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.87710 27 9 H 1S 0.00000 0.86502 28 10 H 1S 0.00000 0.00000 0.86830 29 11 H 1S 0.00000 0.00000 0.00000 0.86830 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86503 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.86503 32 14 H 1S 0.00000 0.87709 33 15 H 1S 0.00000 0.00000 0.87710 34 16 H 1S 0.00000 0.00000 0.00000 0.86502 Gross orbital populations: 1 1 1 C 1S 1.08472 2 1PX 0.99339 3 1PY 1.02482 4 1PZ 1.13844 5 2 C 1S 1.08472 6 1PX 0.99339 7 1PY 1.02482 8 1PZ 1.13844 9 3 C 1S 1.07954 10 1PX 1.05102 11 1PY 0.98316 12 1PZ 1.13783 13 4 C 1S 1.10669 14 1PX 1.00005 15 1PY 1.02802 16 1PZ 1.01978 17 5 C 1S 1.10669 18 1PX 1.00005 19 1PY 1.02802 20 1PZ 1.01978 21 6 C 1S 1.07954 22 1PX 1.05102 23 1PY 0.98316 24 1PZ 1.13783 25 7 H 1S 0.87710 26 8 H 1S 0.87710 27 9 H 1S 0.86502 28 10 H 1S 0.86830 29 11 H 1S 0.86830 30 12 H 1S 0.86503 31 13 H 1S 0.86503 32 14 H 1S 0.87709 33 15 H 1S 0.87710 34 16 H 1S 0.86502 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.241368 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.241369 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.251546 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.154541 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.154540 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.251547 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.877098 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.877105 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865015 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.868299 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.868299 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865030 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.865032 0.000000 0.000000 0.000000 14 H 0.000000 0.877094 0.000000 0.000000 15 H 0.000000 0.000000 0.877100 0.000000 16 H 0.000000 0.000000 0.000000 0.865017 Mulliken charges: 1 1 C -0.241368 2 C -0.241369 3 C -0.251546 4 C -0.154541 5 C -0.154540 6 C -0.251547 7 H 0.122902 8 H 0.122895 9 H 0.134985 10 H 0.131701 11 H 0.131701 12 H 0.134970 13 H 0.134968 14 H 0.122906 15 H 0.122900 16 H 0.134983 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.004434 2 C 0.004433 3 C 0.018406 4 C -0.022840 5 C -0.022839 6 C 0.018406 APT charges: 1 1 C -0.212199 2 C -0.212201 3 C -0.295071 4 C -0.121434 5 C -0.121431 6 C -0.295074 7 H 0.111546 8 H 0.111540 9 H 0.133338 10 H 0.138940 11 H 0.138939 12 H 0.133335 13 H 0.133334 14 H 0.111543 15 H 0.111537 16 H 0.133338 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.010883 2 C 0.010882 3 C -0.028399 4 C 0.017505 5 C 0.017507 6 C -0.028401 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.4606 Z= 0.0003 Tot= 0.4606 N-N= 1.453810248515D+02 E-N=-2.488576451251D+02 KE=-2.114058904201D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.063091 -1.092545 2 O -0.957929 -0.985601 3 O -0.951445 -0.970266 4 O -0.797854 -0.804523 5 O -0.768414 -0.779655 6 O -0.609449 -0.603117 7 O -0.599359 -0.638881 8 O -0.594969 -0.606855 9 O -0.523806 -0.546397 10 O -0.520454 -0.465219 11 O -0.481979 -0.480375 12 O -0.474287 -0.496412 13 O -0.468105 -0.468440 14 O -0.419049 -0.411120 15 O -0.405515 -0.406080 16 O -0.400523 -0.444303 17 O -0.342902 -0.370506 18 V 0.057685 -0.250554 19 V 0.149684 -0.187545 20 V 0.155253 -0.188405 21 V 0.172912 -0.189751 22 V 0.173068 -0.170272 23 V 0.189246 -0.176058 24 V 0.195538 -0.251074 25 V 0.207992 -0.233912 26 V 0.220926 -0.220794 27 V 0.223083 -0.238873 28 V 0.229407 -0.226440 29 V 0.233674 -0.207539 30 V 0.238493 -0.173343 31 V 0.238627 -0.224496 32 V 0.241708 -0.232001 33 V 0.242718 -0.240140 34 V 0.247145 -0.196566 Total kinetic energy from orbitals=-2.114058904201D+01 Exact polarizability: 60.852 0.000 39.663 0.003 -0.002 28.333 Approx polarizability: 42.698 0.000 26.119 0.002 -0.002 19.773 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -195.3818 -120.2055 -6.6778 -5.8580 -5.3648 -0.0011 Low frequencies --- 0.0305 0.1142 316.2343 ****** 2 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.4637947 1.5276276 7.6773508 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 -- -195.3817 -120.2053 316.2340 Red. masses -- 1.5278 1.6812 1.9672 Frc consts -- 0.0344 0.0143 0.1159 IR Inten -- 0.0000 0.6528 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.14 0.00 0.00 0.06 0.00 0.00 0.03 2 6 0.00 0.00 -0.14 0.00 0.00 0.06 0.00 0.00 -0.03 3 6 0.00 0.00 0.06 0.00 0.00 -0.14 0.00 0.00 -0.03 4 6 0.00 0.00 0.02 0.00 0.00 0.09 0.00 0.00 0.21 5 6 0.00 0.00 -0.02 0.00 0.00 0.09 0.00 0.00 -0.21 6 6 0.00 0.00 -0.06 0.00 0.00 -0.14 0.00 0.00 0.03 7 1 -0.15 -0.22 0.34 -0.01 -0.13 0.15 -0.03 -0.02 0.05 8 1 0.15 -0.22 -0.34 -0.01 0.13 0.15 0.03 -0.02 -0.05 9 1 -0.14 -0.05 0.17 0.24 -0.01 -0.32 0.24 -0.11 -0.21 10 1 0.00 0.00 0.03 0.00 0.00 0.24 0.00 0.00 0.47 11 1 0.00 0.00 -0.03 0.00 0.00 0.24 0.00 0.00 -0.47 12 1 0.14 -0.05 -0.17 0.24 0.01 -0.33 -0.24 -0.11 0.21 13 1 0.14 0.05 0.17 -0.24 0.01 -0.33 -0.24 0.11 -0.21 14 1 -0.15 0.22 -0.34 0.01 -0.13 0.15 -0.03 0.02 -0.05 15 1 0.15 0.22 0.34 0.01 0.13 0.15 0.03 0.02 0.05 16 1 -0.14 0.05 -0.17 -0.24 -0.01 -0.32 0.24 0.11 0.21 4 5 6 A A A Frequencies -- 485.7273 505.6073 686.4329 Red. masses -- 5.2846 5.5318 1.0765 Frc consts -- 0.7346 0.8332 0.2988 IR Inten -- 0.0160 0.4541 97.7850 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.20 0.00 0.23 0.23 0.00 0.00 0.00 0.04 2 6 0.04 0.20 0.00 0.23 -0.23 0.00 0.00 0.00 0.04 3 6 0.32 0.01 0.00 -0.05 -0.15 0.00 0.00 0.00 0.04 4 6 0.01 -0.23 0.00 -0.19 -0.20 0.00 0.00 0.00 0.01 5 6 -0.01 -0.23 0.00 -0.19 0.20 0.00 0.00 0.00 0.01 6 6 -0.32 0.01 0.00 -0.05 0.15 0.00 0.00 0.00 0.04 7 1 0.08 0.14 -0.01 0.18 0.28 -0.02 0.14 0.23 -0.19 8 1 -0.08 0.14 0.01 0.18 -0.28 -0.02 0.14 -0.23 -0.19 9 1 0.32 0.03 -0.01 -0.06 0.01 0.00 0.24 0.01 -0.17 10 1 -0.17 -0.11 0.00 -0.05 -0.27 0.00 0.00 0.00 -0.31 11 1 0.17 -0.11 0.00 -0.05 0.27 0.00 0.00 0.00 -0.31 12 1 -0.32 0.03 0.01 -0.06 -0.01 0.00 0.24 -0.01 -0.17 13 1 0.32 0.03 0.01 -0.06 0.01 0.00 -0.24 -0.01 -0.17 14 1 -0.08 0.14 -0.01 0.18 -0.28 0.02 -0.14 0.24 -0.19 15 1 0.08 0.14 0.01 0.18 0.28 0.02 -0.14 -0.23 -0.19 16 1 -0.32 0.03 -0.01 -0.06 -0.01 0.00 -0.24 0.01 -0.17 7 8 9 A A A Frequencies -- 762.5003 780.1037 819.7179 Red. masses -- 1.1936 1.2851 4.9398 Frc consts -- 0.4089 0.4608 1.9556 IR Inten -- 7.7777 0.0000 0.8669 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.00 -0.06 0.09 0.18 0.00 2 6 0.00 0.00 -0.07 0.00 0.00 0.06 0.09 -0.18 0.00 3 6 0.00 0.00 0.03 0.00 0.00 0.09 -0.22 0.01 0.00 4 6 0.00 0.00 0.05 0.00 0.00 -0.03 0.14 0.27 0.00 5 6 0.00 0.00 0.05 0.00 0.00 0.03 0.14 -0.27 0.00 6 6 0.00 0.00 0.03 0.00 0.00 -0.09 -0.22 -0.01 0.00 7 1 -0.19 -0.19 0.16 -0.02 -0.24 0.13 0.11 0.20 -0.03 8 1 -0.19 0.19 0.16 0.02 -0.24 -0.13 0.11 -0.21 -0.03 9 1 0.08 -0.11 -0.03 0.31 0.07 -0.18 -0.25 -0.04 0.03 10 1 0.00 0.00 -0.51 0.00 0.00 -0.26 0.05 0.28 0.00 11 1 0.00 0.00 -0.51 0.00 0.00 0.26 0.05 -0.28 0.00 12 1 0.08 0.11 -0.03 -0.31 0.07 0.18 -0.25 0.04 0.04 13 1 -0.08 0.11 -0.03 -0.31 -0.07 -0.18 -0.25 -0.04 -0.04 14 1 0.19 -0.19 0.16 -0.02 0.24 -0.13 0.11 -0.20 0.03 15 1 0.19 0.19 0.16 0.02 0.24 0.13 0.11 0.21 0.03 16 1 -0.08 -0.11 -0.03 0.31 -0.07 0.18 -0.25 0.04 -0.03 10 11 12 A A A Frequencies -- 923.2211 947.3675 948.5504 Red. masses -- 4.7002 1.6171 1.3270 Frc consts -- 2.3604 0.8551 0.7035 IR Inten -- 2.7037 1.3892 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 0.25 0.00 0.00 0.00 0.05 0.00 0.00 -0.06 2 6 -0.19 0.25 0.00 0.00 0.00 0.05 0.00 0.00 0.06 3 6 -0.21 -0.09 0.00 0.00 0.00 -0.13 0.00 0.00 -0.02 4 6 -0.02 -0.13 0.00 0.00 0.00 0.09 0.00 0.00 -0.10 5 6 0.02 -0.13 0.00 0.00 0.00 0.09 0.00 0.00 0.10 6 6 0.21 -0.09 0.00 0.00 0.00 -0.13 0.00 0.00 0.02 7 1 0.21 0.17 -0.01 0.23 0.01 -0.06 -0.03 -0.15 0.07 8 1 -0.21 0.17 0.01 0.23 -0.01 -0.06 0.03 -0.15 -0.07 9 1 -0.19 -0.19 0.02 -0.29 -0.03 0.14 -0.02 0.15 -0.01 10 1 0.06 -0.18 0.00 0.00 0.00 -0.39 0.00 0.00 0.62 11 1 -0.06 -0.18 0.00 0.00 0.00 -0.39 0.00 0.00 -0.62 12 1 0.19 -0.19 -0.02 -0.29 0.03 0.14 0.02 0.15 0.01 13 1 -0.19 -0.19 -0.02 0.29 0.03 0.14 0.02 -0.15 -0.01 14 1 -0.21 0.17 -0.01 -0.24 0.01 -0.06 -0.03 0.15 -0.07 15 1 0.21 0.17 0.01 -0.23 -0.01 -0.06 0.03 0.15 0.07 16 1 0.19 -0.19 0.02 0.29 -0.03 0.14 -0.02 -0.15 0.01 13 14 15 A A A Frequencies -- 1002.5081 1041.7032 1051.6797 Red. masses -- 2.3131 2.2962 2.0826 Frc consts -- 1.3697 1.4681 1.3571 IR Inten -- 20.0566 11.2136 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.13 0.00 0.09 0.02 0.00 0.00 0.00 0.14 2 6 -0.05 -0.13 0.00 -0.09 0.02 0.00 0.00 0.00 -0.14 3 6 0.16 0.03 0.00 0.11 -0.11 0.00 0.00 0.00 0.13 4 6 -0.07 0.09 0.00 0.05 0.16 0.00 0.00 0.00 -0.12 5 6 -0.07 -0.09 0.00 -0.05 0.16 0.00 0.00 0.00 0.12 6 6 0.16 -0.03 0.00 -0.11 -0.11 0.00 0.00 0.00 -0.13 7 1 -0.23 0.20 0.00 0.18 -0.09 0.01 0.12 0.26 -0.12 8 1 -0.23 -0.20 0.00 -0.18 -0.09 -0.01 -0.12 0.26 0.12 9 1 0.12 0.00 -0.01 0.13 -0.36 -0.03 0.24 -0.18 -0.10 10 1 -0.39 0.27 0.00 0.26 0.01 0.00 0.00 0.00 0.24 11 1 -0.39 -0.27 0.00 -0.26 0.01 0.00 0.00 0.00 -0.24 12 1 0.12 0.00 -0.01 -0.13 -0.36 0.03 -0.24 -0.18 0.10 13 1 0.12 0.00 0.01 0.13 -0.36 0.03 -0.24 0.18 -0.10 14 1 -0.23 -0.20 0.00 -0.18 -0.09 0.01 0.12 -0.26 0.12 15 1 -0.23 0.20 0.00 0.18 -0.09 -0.01 -0.12 -0.26 -0.12 16 1 0.12 0.00 0.01 -0.13 -0.36 -0.03 0.24 0.18 0.10 16 17 18 A A A Frequencies -- 1149.2499 1152.5212 1185.7195 Red. masses -- 1.0547 1.0586 1.3834 Frc consts -- 0.8208 0.8285 1.1459 IR Inten -- 0.0073 0.0000 1.7525 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.00 0.02 -0.11 0.04 0.00 2 6 0.00 0.00 0.02 0.00 0.00 -0.02 0.11 0.04 0.00 3 6 0.00 0.00 0.01 0.00 0.00 0.03 -0.02 -0.06 0.00 4 6 0.00 0.00 -0.04 0.00 0.00 0.02 0.00 0.01 0.00 5 6 0.00 0.00 -0.04 0.00 0.00 -0.02 0.00 0.01 0.00 6 6 0.00 0.00 0.01 0.00 0.00 -0.03 0.02 -0.06 0.00 7 1 0.13 -0.06 0.00 -0.27 0.21 -0.02 0.04 0.00 -0.02 8 1 0.13 0.06 0.00 0.27 0.21 0.02 -0.04 0.00 0.02 9 1 0.02 -0.47 0.01 0.04 0.36 -0.01 0.01 0.19 -0.02 10 1 0.00 0.00 0.08 0.00 0.00 -0.01 0.54 -0.33 0.00 11 1 0.00 0.00 0.08 0.00 0.00 0.01 -0.54 -0.33 0.00 12 1 0.02 0.47 0.01 -0.04 0.36 0.01 -0.01 0.19 0.02 13 1 -0.02 0.47 0.01 -0.04 -0.36 -0.01 0.01 0.19 0.02 14 1 -0.13 -0.06 0.00 -0.27 -0.21 0.02 -0.03 0.00 -0.02 15 1 -0.13 0.06 0.00 0.27 -0.21 -0.02 0.04 0.00 0.02 16 1 -0.02 -0.47 0.01 0.04 -0.36 0.01 -0.01 0.19 -0.02 19 20 21 A A A Frequencies -- 1190.3185 1191.6342 1204.9686 Red. masses -- 1.1463 1.1124 1.2351 Frc consts -- 0.9569 0.9307 1.0566 IR Inten -- 0.0000 0.0001 1.3974 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.07 0.00 0.00 -0.05 -0.02 0.06 0.00 2 6 0.00 0.00 -0.07 0.00 0.00 -0.05 -0.02 -0.06 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.05 0.01 0.07 0.00 4 6 0.00 0.00 0.03 0.00 0.00 0.00 0.03 -0.03 0.00 5 6 0.00 0.00 -0.03 0.00 0.00 0.00 0.03 0.03 0.00 6 6 0.00 0.00 0.01 0.00 0.00 0.05 0.01 -0.07 0.00 7 1 0.38 -0.10 -0.02 0.37 -0.29 0.01 -0.16 0.04 0.05 8 1 -0.38 -0.10 0.02 0.37 0.29 0.01 -0.16 -0.04 0.05 9 1 -0.01 0.30 -0.02 0.07 0.14 -0.02 -0.08 0.38 0.05 10 1 0.00 0.00 -0.01 0.00 0.00 0.02 0.29 -0.18 0.00 11 1 0.00 0.00 0.01 0.00 0.00 0.02 0.29 0.18 0.00 12 1 0.01 0.30 0.02 0.07 -0.14 -0.02 -0.08 -0.38 0.05 13 1 0.01 -0.30 -0.02 -0.07 -0.14 -0.02 -0.08 0.38 -0.05 14 1 0.38 0.10 0.02 -0.37 -0.29 0.01 -0.16 -0.04 -0.05 15 1 -0.38 0.10 -0.02 -0.37 0.29 0.01 -0.16 0.04 -0.05 16 1 -0.01 -0.30 0.02 -0.07 0.14 -0.02 -0.08 -0.38 -0.05 22 23 24 A A A Frequencies -- 1243.5315 1255.3167 1263.0493 Red. masses -- 1.0669 1.1254 1.1228 Frc consts -- 0.9721 1.0448 1.0554 IR Inten -- 0.0358 34.5534 1.1730 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.01 -0.03 0.00 -0.04 0.00 0.00 2 6 0.00 0.02 0.00 -0.01 0.03 0.00 0.04 0.00 0.00 3 6 0.04 -0.02 0.00 0.06 -0.01 0.00 -0.05 -0.03 0.00 4 6 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 5 6 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 6 6 -0.04 -0.02 0.00 0.06 0.01 0.00 0.05 -0.03 0.00 7 1 0.23 -0.23 0.07 0.09 0.11 -0.13 0.29 -0.09 -0.07 8 1 -0.23 -0.23 -0.07 0.09 -0.11 -0.13 -0.29 -0.09 0.07 9 1 -0.25 0.16 0.20 -0.35 -0.03 0.30 0.24 0.12 -0.22 10 1 -0.10 0.06 0.00 -0.03 0.01 0.00 -0.21 0.14 0.00 11 1 0.10 0.06 0.00 -0.03 -0.01 0.00 0.21 0.14 0.00 12 1 0.25 0.16 -0.21 -0.35 0.03 0.30 -0.24 0.12 0.22 13 1 -0.25 0.16 -0.21 -0.35 -0.03 -0.30 0.24 0.12 0.22 14 1 -0.23 -0.23 0.07 0.09 -0.11 0.13 -0.29 -0.09 -0.07 15 1 0.23 -0.23 -0.07 0.09 0.11 0.13 0.29 -0.09 0.06 16 1 0.25 0.17 0.20 -0.35 0.03 -0.30 -0.24 0.12 -0.22 25 26 27 A A A Frequencies -- 1270.8611 1280.2718 1307.7849 Red. masses -- 1.0817 1.0836 2.3679 Frc consts -- 1.0293 1.0465 2.3861 IR Inten -- 29.2321 23.1279 3.4696 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 0.00 0.02 0.05 0.00 0.21 -0.09 0.00 2 6 0.04 -0.04 0.00 -0.02 0.05 0.00 -0.21 -0.09 0.00 3 6 0.02 -0.01 0.00 -0.02 0.00 0.00 0.04 0.07 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 6 6 0.02 0.01 0.00 0.02 0.00 0.00 -0.04 0.07 0.00 7 1 -0.13 -0.32 0.29 -0.21 -0.30 0.30 0.10 0.00 -0.04 8 1 -0.13 0.32 0.29 0.21 -0.30 -0.30 -0.10 0.00 0.04 9 1 -0.14 -0.10 0.12 0.12 0.04 -0.10 0.12 0.34 -0.09 10 1 -0.06 0.03 0.00 0.01 -0.01 0.00 0.30 -0.21 0.00 11 1 -0.06 -0.03 0.00 -0.01 -0.01 0.00 -0.30 -0.21 0.00 12 1 -0.14 0.10 0.12 -0.12 0.04 0.10 -0.12 0.34 0.09 13 1 -0.14 -0.10 -0.12 0.12 0.03 0.10 0.12 0.34 0.09 14 1 -0.13 0.32 -0.29 0.21 -0.30 0.30 -0.10 0.00 -0.04 15 1 -0.13 -0.32 -0.29 -0.21 -0.30 -0.30 0.10 0.00 0.04 16 1 -0.14 0.10 -0.12 -0.12 0.03 -0.10 -0.12 0.34 -0.09 28 29 30 A A A Frequencies -- 1324.6395 1342.8606 1367.7714 Red. masses -- 2.0604 1.5099 1.7744 Frc consts -- 2.1301 1.6042 1.9558 IR Inten -- 6.7646 7.5844 26.5753 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.10 0.00 0.07 -0.06 0.00 -0.04 -0.02 0.00 2 6 -0.06 -0.10 0.00 0.07 0.06 0.00 0.04 -0.02 0.00 3 6 0.02 0.18 0.00 0.02 -0.01 0.00 -0.02 0.17 0.00 4 6 -0.02 -0.03 0.00 -0.08 0.09 0.00 -0.01 -0.05 0.00 5 6 -0.02 0.03 0.00 -0.08 -0.09 0.00 0.01 -0.05 0.00 6 6 0.02 -0.18 0.00 0.02 0.01 0.00 0.02 0.17 0.00 7 1 0.22 -0.04 -0.04 -0.27 0.13 0.02 0.24 -0.19 0.03 8 1 0.22 0.04 -0.04 -0.27 -0.13 0.01 -0.24 -0.19 -0.03 9 1 0.03 -0.35 0.00 0.01 -0.19 0.01 0.01 -0.31 0.00 10 1 0.26 -0.18 0.00 0.41 -0.24 0.00 0.22 -0.18 0.00 11 1 0.26 0.18 0.00 0.41 0.24 0.00 -0.22 -0.18 0.00 12 1 0.03 0.35 0.00 0.01 0.19 0.01 -0.01 -0.31 0.00 13 1 0.03 -0.35 0.00 0.01 -0.19 -0.01 0.01 -0.31 0.00 14 1 0.22 0.04 0.04 -0.27 -0.13 -0.01 -0.24 -0.19 0.03 15 1 0.22 -0.04 0.04 -0.27 0.13 -0.01 0.24 -0.19 -0.03 16 1 0.03 0.35 0.00 0.01 0.19 -0.01 -0.01 -0.31 0.00 31 32 33 A A A Frequencies -- 1380.1988 1827.6245 2643.8349 Red. masses -- 1.9609 9.3339 1.0742 Frc consts -- 2.2009 18.3691 4.4240 IR Inten -- 1.2611 1.0032 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 2 6 0.07 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.05 3 6 -0.06 0.11 0.00 -0.06 0.04 0.00 0.00 0.00 -0.03 4 6 0.08 -0.12 0.00 0.61 -0.08 0.00 0.00 0.00 0.00 5 6 0.08 0.12 0.00 -0.61 -0.08 0.00 0.00 0.00 0.00 6 6 -0.06 -0.11 0.00 0.06 0.04 0.00 0.00 0.00 0.03 7 1 -0.32 0.21 -0.01 0.02 -0.02 0.00 0.13 0.23 0.32 8 1 -0.32 -0.21 -0.01 -0.02 -0.02 0.00 -0.13 0.23 -0.32 9 1 -0.03 -0.16 0.01 -0.03 0.15 0.07 0.18 0.01 0.21 10 1 -0.29 0.15 0.00 0.10 0.22 0.00 0.00 0.00 0.00 11 1 -0.29 -0.15 0.00 -0.10 0.22 0.00 0.00 0.00 0.00 12 1 -0.03 0.16 0.01 0.03 0.15 -0.07 -0.18 0.01 -0.21 13 1 -0.03 -0.16 -0.01 -0.03 0.15 -0.07 -0.18 -0.01 0.21 14 1 -0.32 -0.21 0.01 -0.02 -0.02 0.00 0.13 -0.23 -0.32 15 1 -0.32 0.21 0.01 0.02 -0.02 0.00 -0.13 -0.23 0.32 16 1 -0.03 0.16 -0.01 0.03 0.15 0.07 0.18 -0.01 -0.21 34 35 36 A A A Frequencies -- 2654.1492 2668.8964 2682.9455 Red. masses -- 1.0794 1.0868 1.0942 Frc consts -- 4.4800 4.5609 4.6404 IR Inten -- 15.2100 0.0000 111.4705 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 0.05 2 6 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 0.05 3 6 0.00 0.00 0.05 0.00 0.00 0.05 0.00 0.00 0.03 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 0.03 7 1 0.08 0.13 0.19 0.09 0.16 0.21 -0.14 -0.24 -0.33 8 1 0.08 -0.13 0.19 -0.09 0.16 -0.21 -0.14 0.24 -0.33 9 1 -0.28 -0.01 -0.33 -0.27 -0.01 -0.31 -0.16 -0.01 -0.18 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.28 0.01 -0.33 0.27 -0.01 0.31 -0.16 0.01 -0.18 13 1 0.28 0.01 -0.33 0.27 0.01 -0.31 0.16 0.01 -0.18 14 1 -0.08 0.13 0.19 0.09 -0.16 -0.21 0.14 -0.24 -0.33 15 1 -0.08 -0.13 0.19 -0.09 -0.16 0.21 0.14 0.24 -0.33 16 1 0.28 -0.01 -0.33 -0.27 0.01 0.31 0.16 -0.01 -0.18 37 38 39 A A A Frequencies -- 2730.3714 2732.2020 2733.5825 Red. masses -- 1.0526 1.0505 1.0474 Frc consts -- 4.6232 4.6204 4.6115 IR Inten -- 16.0623 1.1806 43.9235 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 0.00 -0.02 0.00 -0.02 -0.03 0.00 2 6 0.01 -0.02 0.00 0.00 -0.02 0.00 -0.02 0.03 0.00 3 6 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.02 0.00 0.00 4 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 6 6 -0.04 0.00 0.00 0.04 0.00 0.00 -0.02 0.00 0.00 7 1 -0.08 -0.13 -0.21 0.05 0.09 0.15 0.13 0.22 0.35 8 1 -0.08 0.13 -0.21 -0.05 0.09 -0.15 0.13 -0.22 0.35 9 1 0.25 0.01 0.34 0.27 0.01 0.37 0.15 0.01 0.21 10 1 -0.05 -0.08 0.00 -0.05 -0.08 0.00 -0.01 -0.02 0.00 11 1 -0.05 0.08 0.00 0.05 -0.08 0.00 -0.01 0.02 0.00 12 1 0.25 -0.01 0.34 -0.27 0.01 -0.37 0.15 -0.01 0.21 13 1 0.25 0.01 -0.34 0.27 0.01 -0.37 0.15 0.01 -0.21 14 1 -0.08 0.13 0.21 -0.05 0.09 0.15 0.13 -0.22 -0.35 15 1 -0.08 -0.13 0.21 0.05 0.09 -0.15 0.13 0.22 -0.35 16 1 0.25 -0.01 -0.34 -0.27 0.01 0.37 0.15 -0.01 -0.21 40 41 42 A A A Frequencies -- 2736.9485 2742.8770 2756.6427 Red. masses -- 1.0439 1.0663 1.0764 Frc consts -- 4.6072 4.7264 4.8193 IR Inten -- 29.8377 81.1416 48.6420 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 4 6 0.00 0.01 0.00 -0.03 -0.04 0.00 -0.03 -0.05 0.00 5 6 0.00 0.01 0.00 -0.03 0.04 0.00 0.03 -0.05 0.00 6 6 0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 7 1 -0.14 -0.24 -0.38 -0.01 -0.01 -0.02 -0.01 -0.01 -0.02 8 1 0.14 -0.24 0.38 -0.01 0.01 -0.02 0.01 -0.01 0.02 9 1 0.10 0.00 0.14 0.04 0.00 0.05 0.05 0.00 0.06 10 1 -0.04 -0.06 0.00 0.37 0.59 0.00 0.37 0.59 0.00 11 1 0.04 -0.06 0.00 0.37 -0.59 0.00 -0.37 0.59 0.00 12 1 -0.10 0.00 -0.14 0.04 0.00 0.05 -0.05 0.00 -0.06 13 1 0.10 0.00 -0.14 0.04 0.00 -0.05 0.05 0.00 -0.06 14 1 0.14 -0.23 -0.38 -0.01 0.01 0.02 0.01 -0.01 -0.02 15 1 -0.14 -0.24 0.38 -0.01 -0.01 0.02 -0.01 -0.01 0.02 16 1 -0.10 0.00 0.14 0.04 0.00 -0.05 -0.05 0.00 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 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 392.83054 404.13981 752.14005 X 1.00000 0.00001 0.00000 Y -0.00001 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22049 0.21432 0.11516 Rotational constants (GHZ): 4.59420 4.46564 2.39947 2 imaginary frequencies ignored. Zero-point vibrational energy 354645.7 (Joules/Mol) 84.76235 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 454.99 698.85 727.46 987.62 1097.07 (Kelvin) 1122.39 1179.39 1328.31 1363.05 1364.75 1442.38 1498.78 1513.13 1653.51 1658.22 1705.98 1712.60 1714.49 1733.68 1789.16 1806.12 1817.24 1828.48 1842.02 1881.61 1905.86 1932.07 1967.92 1985.80 2629.54 3803.88 3818.72 3839.94 3860.16 3928.39 3931.02 3933.01 3937.85 3946.38 3966.19 Zero-point correction= 0.135077 (Hartree/Particle) Thermal correction to Energy= 0.139591 Thermal correction to Enthalpy= 0.140535 Thermal correction to Gibbs Free Energy= 0.107175 Sum of electronic and zero-point Energies= 0.137856 Sum of electronic and thermal Energies= 0.142370 Sum of electronic and thermal Enthalpies= 0.143314 Sum of electronic and thermal Free Energies= 0.109954 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 87.595 18.197 70.213 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.282 Vibrational 85.817 12.236 4.801 Vibration 1 0.703 1.643 1.330 Vibration 2 0.842 1.282 0.695 Vibration 3 0.861 1.238 0.644 Q Log10(Q) Ln(Q) Total Bot 0.504635D-49 -49.297023 -113.510590 Total V=0 0.682552D+13 12.834136 29.551690 Vib (Bot) 0.139578D-61 -61.855185 -142.426826 Vib (Bot) 1 0.595773D+00 -0.224919 -0.517895 Vib (Bot) 2 0.342627D+00 -0.465179 -1.071114 Vib (Bot) 3 0.323440D+00 -0.490207 -1.128743 Vib (V=0) 0.188788D+01 0.275974 0.635454 Vib (V=0) 1 0.127778D+01 0.106457 0.245126 Vib (V=0) 2 0.110613D+01 0.043806 0.100867 Vib (V=0) 3 0.109549D+01 0.039610 0.091205 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.123698D+06 5.092364 11.725602 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000115451 -0.000435013 0.000002130 2 6 0.000114724 -0.000439671 -0.000003113 3 6 0.000563304 0.000092175 0.000001706 4 6 -0.000055783 0.000093150 -0.000001852 5 6 0.000056660 0.000098119 0.000002267 6 6 -0.000564023 0.000086555 -0.000000408 7 1 0.000072050 0.000137462 -0.000003920 8 1 -0.000070476 0.000137134 0.000003160 9 1 -0.000172910 -0.000008893 0.000002763 10 1 0.000066319 -0.000006504 -0.000002449 11 1 -0.000066211 -0.000007705 -0.000000229 12 1 0.000170524 -0.000008802 -0.000001426 13 1 -0.000167307 -0.000010005 0.000001102 14 1 -0.000074142 0.000141590 -0.000006114 15 1 0.000072217 0.000139624 0.000005729 16 1 0.000170507 -0.000009216 0.000000654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000564023 RMS 0.000165114 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000192424 RMS 0.000059248 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 --- -0.00167 -0.00111 0.00565 0.01631 0.01705 Eigenvalues --- 0.02679 0.02958 0.02986 0.03066 0.03170 Eigenvalues --- 0.03365 0.03381 0.03582 0.07204 0.07396 Eigenvalues --- 0.07755 0.08252 0.08304 0.09118 0.10124 Eigenvalues --- 0.10910 0.10998 0.11037 0.13652 0.15341 Eigenvalues --- 0.15746 0.24581 0.24768 0.25163 0.25178 Eigenvalues --- 0.25190 0.25231 0.25806 0.27169 0.27282 Eigenvalues --- 0.27903 0.34732 0.36843 0.37372 0.40264 Eigenvalues --- 0.43994 0.73648 Eigenvalue 1 is -1.67D-03 should be greater than 0.000000 Eigenvector: D1 D3 D7 D4 D2 1 0.24496 0.23376 0.23376 0.23375 0.23374 D9 D6 D8 D5 D10 1 0.22256 0.22255 0.22253 0.22252 -0.17884 Eigenvalue 2 is -1.11D-03 should be greater than 0.000000 Eigenvector: D28 D38 D30 D40 D39 1 0.19339 -0.19339 0.18870 -0.18869 -0.18868 D32 D26 D15 D23 D14 1 0.18867 -0.18261 0.18260 -0.18260 0.18260 Angle between quadratic step and forces= 49.38 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00080255 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90578 0.00008 0.00000 0.00048 0.00048 2.90626 R2 2.90219 0.00019 0.00000 0.00102 0.00102 2.90321 R3 2.09635 -0.00009 0.00000 -0.00051 -0.00051 2.09584 R4 2.09635 -0.00009 0.00000 -0.00052 -0.00052 2.09583 R5 2.90218 0.00019 0.00000 0.00103 0.00103 2.90321 R6 2.09635 -0.00009 0.00000 -0.00051 -0.00051 2.09584 R7 2.09635 -0.00009 0.00000 -0.00053 -0.00053 2.09583 R8 2.82066 0.00014 0.00000 0.00054 0.00054 2.82120 R9 2.10177 -0.00010 0.00000 -0.00059 -0.00059 2.10118 R10 2.10178 -0.00010 0.00000 -0.00059 -0.00059 2.10118 R11 2.51910 0.00013 0.00000 -0.00002 -0.00002 2.51909 R12 2.06090 0.00003 0.00000 0.00009 0.00009 2.06099 R13 2.82064 0.00014 0.00000 0.00055 0.00055 2.82120 R14 2.06090 0.00003 0.00000 0.00008 0.00008 2.06099 R15 2.10177 -0.00010 0.00000 -0.00059 -0.00059 2.10118 R16 2.10178 -0.00010 0.00000 -0.00059 -0.00059 2.10119 A1 2.07492 0.00001 0.00000 0.00006 0.00006 2.07498 A2 1.88394 -0.00001 0.00000 -0.00039 -0.00039 1.88355 A3 1.88398 -0.00001 0.00000 -0.00036 -0.00036 1.88362 A4 1.88591 -0.00002 0.00000 -0.00066 -0.00066 1.88525 A5 1.88592 -0.00002 0.00000 -0.00063 -0.00063 1.88529 A6 1.83506 0.00007 0.00000 0.00234 0.00234 1.83740 A7 2.07493 0.00001 0.00000 0.00005 0.00005 2.07498 A8 1.88395 -0.00001 0.00000 -0.00039 -0.00039 1.88355 A9 1.88397 -0.00001 0.00000 -0.00035 -0.00035 1.88362 A10 1.88592 -0.00002 0.00000 -0.00067 -0.00067 1.88524 A11 1.88593 -0.00002 0.00000 -0.00063 -0.00063 1.88530 A12 1.83505 0.00007 0.00000 0.00235 0.00235 1.83740 A13 2.03637 -0.00002 0.00000 -0.00030 -0.00030 2.03607 A14 1.90037 -0.00002 0.00000 -0.00055 -0.00055 1.89982 A15 1.90028 -0.00002 0.00000 -0.00061 -0.00061 1.89968 A16 1.88998 -0.00001 0.00000 -0.00045 -0.00045 1.88953 A17 1.88997 -0.00001 0.00000 -0.00041 -0.00041 1.88956 A18 1.83664 0.00008 0.00000 0.00265 0.00265 1.83928 A19 2.17189 0.00001 0.00000 0.00025 0.00025 2.17214 A20 1.99572 -0.00007 0.00000 -0.00075 -0.00075 1.99498 A21 2.11557 0.00006 0.00000 0.00050 0.00050 2.11607 A22 2.17190 0.00001 0.00000 0.00024 0.00024 2.17214 A23 2.11556 0.00006 0.00000 0.00051 0.00051 2.11607 A24 1.99573 -0.00007 0.00000 -0.00075 -0.00075 1.99498 A25 2.03637 -0.00002 0.00000 -0.00029 -0.00030 2.03607 A26 1.90032 -0.00002 0.00000 -0.00059 -0.00059 1.89973 A27 1.90032 -0.00002 0.00000 -0.00055 -0.00055 1.89976 A28 1.89002 -0.00001 0.00000 -0.00043 -0.00043 1.88959 A29 1.88994 -0.00001 0.00000 -0.00044 -0.00044 1.88950 A30 1.83663 0.00008 0.00000 0.00265 0.00265 1.83928 D1 0.00073 0.00000 0.00000 0.00069 0.00069 0.00142 D2 2.15472 -0.00003 0.00000 -0.00054 -0.00054 2.15419 D3 -2.15330 0.00004 0.00000 0.00182 0.00182 -2.15148 D4 2.15471 -0.00003 0.00000 -0.00052 -0.00052 2.15419 D5 -1.97448 -0.00007 0.00000 -0.00175 -0.00175 -1.97623 D6 0.00068 0.00000 0.00000 0.00061 0.00061 0.00129 D7 -2.15330 0.00004 0.00000 0.00183 0.00183 -2.15147 D8 0.00069 0.00000 0.00000 0.00060 0.00060 0.00129 D9 1.97586 0.00007 0.00000 0.00296 0.00296 1.97881 D10 0.00015 0.00000 0.00000 0.00015 0.00015 0.00029 D11 2.14495 -0.00004 0.00000 -0.00112 -0.00112 2.14382 D12 -2.14455 0.00004 0.00000 0.00141 0.00141 -2.14314 D13 -2.15286 0.00003 0.00000 0.00122 0.00122 -2.15164 D14 -0.00806 -0.00001 0.00000 -0.00005 -0.00005 -0.00811 D15 1.98562 0.00007 0.00000 0.00249 0.00249 1.98811 D16 2.15322 -0.00003 0.00000 -0.00085 -0.00085 2.15237 D17 -1.98517 -0.00007 0.00000 -0.00212 -0.00212 -1.98729 D18 0.00852 0.00001 0.00000 0.00041 0.00041 0.00893 D19 -0.00118 0.00000 0.00000 -0.00119 -0.00119 -0.00237 D20 2.14360 -0.00004 0.00000 -0.00245 -0.00245 2.14115 D21 -2.14588 0.00004 0.00000 0.00006 0.00006 -2.14582 D22 -2.15420 0.00003 0.00000 -0.00010 -0.00010 -2.15430 D23 -0.00942 -0.00001 0.00000 -0.00137 -0.00137 -0.01078 D24 1.98428 0.00007 0.00000 0.00115 0.00115 1.98544 D25 2.15189 -0.00003 0.00000 -0.00219 -0.00219 2.14970 D26 -1.98651 -0.00007 0.00000 -0.00345 -0.00345 -1.98996 D27 0.00719 0.00001 0.00000 -0.00093 -0.00093 0.00626 D28 0.00079 0.00000 0.00000 0.00092 0.00092 0.00171 D29 -3.14083 0.00000 0.00000 0.00085 0.00085 -3.13998 D30 -2.14936 0.00005 0.00000 0.00222 0.00222 -2.14714 D31 0.99220 0.00005 0.00000 0.00216 0.00216 0.99435 D32 2.15082 -0.00004 0.00000 -0.00044 -0.00044 2.15039 D33 -0.99080 -0.00004 0.00000 -0.00050 -0.00050 -0.99130 D34 0.00014 0.00000 0.00000 -0.00005 -0.00005 0.00009 D35 -3.14156 0.00000 0.00000 -0.00009 -0.00009 3.14154 D36 -3.14142 0.00000 0.00000 0.00002 0.00002 -3.14140 D37 0.00007 0.00000 0.00000 -0.00002 -0.00002 0.00005 D38 -0.00062 0.00000 0.00000 -0.00051 -0.00051 -0.00113 D39 -2.15074 0.00004 0.00000 0.00084 0.00084 -2.14991 D40 2.14944 -0.00004 0.00000 -0.00182 -0.00182 2.14762 D41 3.14107 0.00000 0.00000 -0.00047 -0.00047 3.14060 D42 0.99094 0.00004 0.00000 0.00088 0.00088 0.99182 D43 -0.99205 -0.00004 0.00000 -0.00178 -0.00178 -0.99384 Item Value Threshold Converged? 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THOUGH ITS MESHES ARE COARSE, NOTHING SLIPS THROUGH. -- LAO-TSU Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 09:28:57 2018.