Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4764. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 23-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise1\butadiene minimised.c hk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.81775 1.72003 -0.23563 C -0.49183 1.72003 -0.23563 H -2.41133 2.64407 -0.23563 H -2.41136 0.79602 -0.23565 H 0.10178 2.64404 -0.2356 C 0.3405 0.42433 -0.23566 C 1.66641 0.42435 -0.23566 H -0.25311 -0.49969 -0.23569 H 2.26001 -0.49968 -0.23569 H 2.26002 1.34837 -0.23562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3259 estimate D2E/DX2 ! ! R2 R(1,3) 1.0983 estimate D2E/DX2 ! ! R3 R(1,4) 1.0983 estimate D2E/DX2 ! ! R4 R(2,5) 1.0983 estimate D2E/DX2 ! ! R5 R(2,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.3259 estimate D2E/DX2 ! ! R7 R(6,8) 1.0983 estimate D2E/DX2 ! ! R8 R(7,9) 1.0983 estimate D2E/DX2 ! ! R9 R(7,10) 1.0983 estimate D2E/DX2 ! ! A1 A(2,1,3) 122.7159 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.718 estimate D2E/DX2 ! ! A3 A(3,1,4) 114.5661 estimate D2E/DX2 ! ! A4 A(1,2,5) 122.718 estimate D2E/DX2 ! ! A5 A(1,2,6) 122.7159 estimate D2E/DX2 ! ! A6 A(5,2,6) 114.5661 estimate D2E/DX2 ! ! A7 A(2,6,7) 122.7153 estimate D2E/DX2 ! ! A8 A(2,6,8) 114.5667 estimate D2E/DX2 ! ! A9 A(7,6,8) 122.718 estimate D2E/DX2 ! ! A10 A(6,7,9) 122.7159 estimate D2E/DX2 ! ! A11 A(6,7,10) 122.718 estimate D2E/DX2 ! ! A12 A(9,7,10) 114.5661 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 0.0016 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -179.9988 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -179.9998 estimate D2E/DX2 ! ! D4 D(4,1,2,6) -0.0002 estimate D2E/DX2 ! ! D5 D(1,2,6,7) 180.0 estimate D2E/DX2 ! ! D6 D(1,2,6,8) 0.001 estimate D2E/DX2 ! ! D7 D(5,2,6,7) -0.0004 estimate D2E/DX2 ! ! D8 D(5,2,6,8) -179.9994 estimate D2E/DX2 ! ! D9 D(2,6,7,9) -179.9991 estimate D2E/DX2 ! ! D10 D(2,6,7,10) 0.0013 estimate D2E/DX2 ! ! D11 D(8,6,7,9) -0.0002 estimate D2E/DX2 ! ! D12 D(8,6,7,10) -179.9998 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.817748 1.720030 -0.235629 2 6 0 -0.491832 1.720030 -0.235629 3 1 0 -2.411333 2.644068 -0.235629 4 1 0 -2.411364 0.796016 -0.235651 5 1 0 0.101784 2.644044 -0.235603 6 6 0 0.340499 0.424335 -0.235656 7 6 0 1.666415 0.424350 -0.235656 8 1 0 -0.253107 -0.499686 -0.235693 9 1 0 2.260010 -0.499682 -0.235690 10 1 0 2.260020 1.348370 -0.235616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325916 0.000000 3 H 1.098267 2.130336 0.000000 4 H 1.098263 2.130353 1.848052 0.000000 5 H 2.130353 1.098263 2.513117 3.119474 0.000000 6 C 2.517311 1.540000 3.535505 2.776850 2.232508 7 C 3.717281 2.517303 4.642755 4.094681 2.715716 8 H 2.715739 2.232516 3.813283 2.517323 3.163698 9 H 4.642761 3.535499 5.630684 4.847738 3.813260 10 H 4.094670 2.776837 4.847719 4.703927 2.517291 6 7 8 9 10 6 C 0.000000 7 C 1.325916 0.000000 8 H 1.098263 2.130353 0.000000 9 H 2.130336 1.098267 2.513117 0.000000 10 H 2.130353 1.098263 3.119474 1.848052 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.855089 0.114865 -0.000014 2 6 0 -0.643262 -0.423213 -0.000014 3 1 0 -2.772588 -0.488777 -0.000014 4 1 0 -2.022648 1.200271 0.000008 5 1 0 -0.475703 -1.508619 -0.000040 6 6 0 0.643265 0.423221 0.000012 7 6 0 1.855086 -0.114871 0.000012 8 1 0 0.475718 1.508628 0.000049 9 1 0 2.772592 0.488762 0.000046 10 1 0 2.022632 -1.200279 -0.000028 --------------------------------------------------------------------- Rotational constants (GHZ): 40.1619981 4.3296484 3.9083141 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.505610347286 0.217063734915 -0.000026779939 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 -1.215588715538 -0.799756340319 -0.000026779939 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H3 Shell 3 S 6 bf 9 - 9 -5.239432760591 -0.923655484252 -0.000026779939 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H4 Shell 4 S 6 bf 10 - 10 -3.822249935281 2.268183650368 0.000014794036 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 H5 Shell 5 S 6 bf 11 - 11 -0.898949127543 -2.850876255772 -0.000075912818 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 1.215593909648 0.799771232618 0.000023562365 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 16 - 19 3.505604214562 -0.217074352239 0.000023562365 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 20 - 20 0.898977162847 2.850894673155 0.000092612958 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 5.239439330890 0.923625559428 0.000086943780 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 3.822220961363 -2.268197792776 -0.000053047132 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 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 69.5726685371 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.494834681670E-01 A.U. after 11 cycles NFock= 10 Conv=0.77D-08 -V/T= 1.0038 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.01712 -0.95031 -0.76281 -0.71184 -0.57877 Alpha occ. eigenvalues -- -0.57516 -0.49807 -0.48067 -0.43262 -0.42638 Alpha occ. eigenvalues -- -0.35731 Alpha virt. eigenvalues -- 0.01635 0.07168 0.14571 0.19386 0.20733 Alpha virt. eigenvalues -- 0.21278 0.21717 0.22745 0.23160 0.23269 Alpha virt. eigenvalues -- 0.23823 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.01712 -0.95031 -0.76281 -0.71184 -0.57877 1 1 C 1S 0.37180 0.48505 0.38123 0.18228 -0.08346 2 1PX 0.15058 0.09138 -0.21992 -0.14835 0.47375 3 1PY -0.04560 -0.06086 0.03537 0.23984 0.06549 4 1PZ 0.00000 0.00000 0.00000 0.00001 0.00000 5 2 C 1S 0.50634 0.31549 -0.28219 -0.31716 0.09931 6 1PX -0.00428 -0.26125 -0.28791 -0.00549 -0.19903 7 1PY 0.08699 0.03581 -0.00334 0.32061 0.27529 8 1PZ 0.00000 0.00000 0.00000 0.00001 0.00000 9 3 H 1S 0.12448 0.19927 0.27069 0.08576 -0.33498 10 4 H 1S 0.14107 0.18314 0.21582 0.24366 -0.05152 11 5 H 1S 0.19405 0.10179 -0.15054 -0.34219 -0.15546 12 6 C 1S 0.50634 -0.31548 -0.28219 0.31717 -0.09931 13 1PX 0.00428 -0.26125 0.28791 -0.00548 -0.19901 14 1PY -0.08699 0.03581 0.00334 0.32062 0.27532 15 1PZ 0.00000 0.00000 0.00000 0.00001 0.00001 16 7 C 1S 0.37180 -0.48505 0.38123 -0.18228 0.08345 17 1PX -0.15058 0.09138 0.21992 -0.14835 0.47375 18 1PY 0.04560 -0.06086 -0.03537 0.23985 0.06552 19 1PZ 0.00000 0.00000 0.00000 0.00001 0.00001 20 8 H 1S 0.19405 -0.10179 -0.15054 0.34219 0.15547 21 9 H 1S 0.12448 -0.19927 0.27069 -0.08576 0.33499 22 10 H 1S 0.14107 -0.18314 0.21582 -0.24366 0.05150 6 7 8 9 10 O O O O O Eigenvalues -- -0.57516 -0.49807 -0.48067 -0.43262 -0.42638 1 1 C 1S 0.03497 0.04541 -0.00092 0.00000 0.00864 2 1PX 0.04365 0.41598 0.04549 -0.00001 -0.15912 3 1PY 0.44030 -0.09991 0.46585 -0.00004 -0.27438 4 1PZ 0.00001 0.00000 0.00000 0.45311 -0.00005 5 2 C 1S -0.02362 -0.03457 0.09301 0.00001 0.05575 6 1PX 0.24929 -0.37722 0.14604 0.00002 0.25465 7 1PY 0.30671 0.23869 -0.19847 0.00003 0.38842 8 1PZ 0.00001 0.00000 -0.00001 0.54286 -0.00005 9 3 H 1S -0.16272 -0.19836 -0.22022 0.00002 0.24515 10 4 H 1S 0.29631 -0.11074 0.33961 -0.00002 -0.21258 11 5 H 1S -0.17880 -0.25066 0.21844 -0.00003 -0.27424 12 6 C 1S -0.02363 -0.03458 -0.09301 0.00000 0.05575 13 1PX -0.24931 0.37723 0.14602 -0.00003 -0.25466 14 1PY -0.30668 -0.23870 -0.19847 -0.00006 -0.38841 15 1PZ -0.00001 -0.00001 0.00000 0.54286 -0.00007 16 7 C 1S 0.03497 0.04542 0.00091 0.00000 0.00864 17 1PX -0.04362 -0.41598 0.04551 0.00001 0.15913 18 1PY -0.44029 0.09993 0.46585 0.00001 0.27438 19 1PZ -0.00002 -0.00001 0.00002 0.45311 -0.00004 20 8 H 1S -0.17879 -0.25067 -0.21843 -0.00003 -0.27424 21 9 H 1S -0.16269 -0.19835 0.22023 0.00002 0.24515 22 10 H 1S 0.29632 -0.11075 -0.33961 -0.00002 -0.21258 11 12 13 14 15 O V V V V Eigenvalues -- -0.35731 0.01635 0.07168 0.14571 0.19386 1 1 C 1S 0.00000 0.00000 0.00000 -0.02629 0.04336 2 1PX 0.00000 0.00000 0.00000 0.06624 0.20438 3 1PY -0.00001 -0.00001 0.00001 0.08416 -0.26164 4 1PZ 0.55848 0.54286 -0.43370 0.00000 0.00000 5 2 C 1S 0.00000 0.00000 0.00000 0.29985 0.06596 6 1PX 0.00000 0.00000 -0.00001 0.47134 0.28155 7 1PY -0.00001 0.00001 -0.00001 0.34855 -0.28182 8 1PZ 0.43370 -0.45311 0.55848 0.00001 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.20803 -0.01296 10 4 H 1S 0.00000 0.00000 0.00000 -0.09672 0.26998 11 5 H 1S 0.00000 0.00000 0.00000 0.04062 -0.38960 12 6 C 1S 0.00000 0.00000 0.00000 -0.29985 -0.06596 13 1PX 0.00001 0.00000 0.00000 0.47134 0.28155 14 1PY 0.00001 0.00001 0.00002 0.34854 -0.28182 15 1PZ -0.43370 -0.45311 -0.55848 0.00001 -0.00001 16 7 C 1S 0.00000 0.00000 0.00000 0.02629 -0.04336 17 1PX 0.00001 -0.00001 -0.00001 0.06624 0.20438 18 1PY 0.00002 -0.00002 -0.00002 0.08416 -0.26165 19 1PZ -0.55848 0.54286 0.43370 0.00001 -0.00001 20 8 H 1S 0.00000 0.00000 0.00000 -0.04062 0.38960 21 9 H 1S 0.00000 0.00000 0.00000 -0.20803 0.01296 22 10 H 1S 0.00000 0.00000 0.00000 0.09672 -0.26999 16 17 18 19 20 V V V V V Eigenvalues -- 0.20733 0.21278 0.21717 0.22745 0.23160 1 1 C 1S -0.04375 -0.23196 0.08211 -0.31548 0.26198 2 1PX -0.07710 -0.38057 -0.46186 0.22831 -0.00409 3 1PY -0.34219 0.02977 0.06987 0.21637 0.30695 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00001 5 2 C 1S 0.13688 0.42595 0.19188 0.00832 0.07484 6 1PX 0.07246 -0.17431 -0.21779 -0.19379 0.03762 7 1PY -0.21950 0.03569 0.13130 -0.13150 -0.24751 8 1PZ -0.00001 0.00000 0.00000 0.00000 -0.00001 9 3 H 1S -0.22505 -0.10756 -0.37692 0.48653 -0.02240 10 4 H 1S 0.38134 0.08699 -0.17602 0.04764 -0.44386 11 5 H 1S -0.32681 -0.26128 0.02291 -0.08734 -0.26707 12 6 C 1S 0.13690 -0.42594 0.19188 -0.00832 -0.07486 13 1PX -0.07245 -0.17431 0.21778 -0.19380 0.03761 14 1PY 0.21950 0.03570 -0.13130 -0.13150 -0.24752 15 1PZ 0.00001 0.00000 0.00000 -0.00001 -0.00001 16 7 C 1S -0.04375 0.23196 0.08211 0.31549 -0.26197 17 1PX 0.07712 -0.38056 0.46186 0.22831 -0.00409 18 1PY 0.34219 0.02978 -0.06988 0.21636 0.30697 19 1PZ 0.00001 0.00000 0.00000 0.00001 0.00001 20 8 H 1S -0.32682 0.26127 0.02290 0.08734 0.26709 21 9 H 1S -0.22506 0.10754 -0.37692 -0.48653 0.02239 22 10 H 1S 0.38134 -0.08698 -0.17601 -0.04764 0.44387 21 22 V V Eigenvalues -- 0.23269 0.23823 1 1 C 1S -0.26381 0.36718 2 1PX -0.04345 0.08688 3 1PY 0.27998 0.13109 4 1PZ 0.00000 0.00001 5 2 C 1S 0.32168 -0.00998 6 1PX -0.20600 0.22952 7 1PY -0.15380 -0.31851 8 1PZ -0.00001 -0.00001 9 3 H 1S 0.28290 -0.11210 10 4 H 1S -0.05358 -0.33014 11 5 H 1S -0.31252 -0.25431 12 6 C 1S 0.32167 -0.00998 13 1PX 0.20600 -0.22951 14 1PY 0.15379 0.31851 15 1PZ 0.00001 0.00001 16 7 C 1S -0.26382 0.36717 17 1PX 0.04345 -0.08688 18 1PY -0.27996 -0.13108 19 1PZ -0.00001 -0.00001 20 8 H 1S -0.31251 -0.25431 21 9 H 1S 0.28290 -0.11209 22 10 H 1S -0.05355 -0.33013 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12479 2 1PX -0.06221 1.05635 3 1PY 0.02666 0.03550 1.12999 4 1PZ 0.00000 0.00000 0.00000 1.03442 5 2 C 1S 0.33120 0.48237 -0.20150 0.00000 1.11901 6 1PX -0.45761 -0.46918 0.27434 0.00000 0.02713 7 1PY 0.21802 0.28362 0.00165 -0.00002 -0.06073 8 1PZ 0.00000 0.00000 -0.00001 0.97637 0.00000 9 3 H 1S 0.55468 -0.66528 -0.46255 0.00000 -0.01415 10 4 H 1S 0.55092 -0.10780 0.80638 0.00002 0.00495 11 5 H 1S -0.01096 -0.01951 0.02141 0.00000 0.56771 12 6 C 1S -0.01615 -0.02628 -0.01976 0.00000 0.24446 13 1PX 0.01264 0.02638 0.00395 0.00000 -0.37458 14 1PY -0.00594 0.02480 -0.00046 0.00000 -0.26531 15 1PZ 0.00000 0.00000 0.00000 0.00752 -0.00001 16 7 C 1S 0.02293 0.02697 -0.00658 0.00000 -0.01615 17 1PX -0.02697 -0.02887 0.00885 0.00000 0.02628 18 1PY 0.00658 0.00885 0.00015 0.00001 0.01976 19 1PZ 0.00000 0.00000 0.00000 -0.21320 0.00000 20 8 H 1S -0.01004 -0.00492 0.00819 0.00000 -0.01438 21 9 H 1S -0.00710 -0.01235 0.00182 0.00000 0.05819 22 10 H 1S 0.00197 0.00566 -0.00214 0.00000 -0.02293 6 7 8 9 10 6 1PX 0.96284 7 1PY -0.01794 1.05749 8 1PZ 0.00000 0.00000 0.96558 9 3 H 1S 0.00041 -0.01198 0.00000 0.84491 10 4 H 1S 0.01887 -0.00696 0.00000 -0.00504 0.84528 11 5 H 1S 0.12157 -0.79205 -0.00002 -0.02020 0.09084 12 6 C 1S 0.37458 0.26531 0.00001 0.05819 -0.02293 13 1PX -0.44599 -0.36161 -0.00001 -0.07248 0.02378 14 1PY -0.36161 -0.18044 -0.00001 -0.04356 0.01934 15 1PZ -0.00002 -0.00001 0.21320 0.00000 0.00000 16 7 C 1S -0.01264 0.00594 0.00000 -0.00710 0.00197 17 1PX 0.02637 0.02480 0.00000 0.01235 -0.00566 18 1PY 0.00395 -0.00046 0.00000 -0.00182 0.00214 19 1PZ 0.00000 0.00000 0.00752 0.00000 0.00000 20 8 H 1S -0.03094 -0.02317 0.00000 0.00015 0.02102 21 9 H 1S 0.07248 0.04356 0.00000 0.01382 -0.00446 22 10 H 1S -0.02378 -0.01934 0.00000 -0.00446 0.00167 11 12 13 14 15 11 5 H 1S 0.85933 12 6 C 1S -0.01438 1.11901 13 1PX 0.03093 -0.02713 0.96284 14 1PY 0.02317 0.06073 -0.01794 1.05748 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.96558 16 7 C 1S -0.01004 0.33120 0.45761 -0.21802 0.00000 17 1PX 0.00492 -0.48237 -0.46918 0.28362 -0.00001 18 1PY -0.00819 0.20150 0.27435 0.00164 -0.00003 19 1PZ 0.00000 0.00000 -0.00001 -0.00003 0.97637 20 8 H 1S 0.06197 0.56771 -0.12156 0.79205 0.00003 21 9 H 1S 0.00015 -0.01415 -0.00041 0.01198 0.00000 22 10 H 1S 0.02102 0.00495 -0.01887 0.00696 0.00000 16 17 18 19 20 16 7 C 1S 1.12479 17 1PX 0.06221 1.05635 18 1PY -0.02666 0.03550 1.12999 19 1PZ 0.00000 0.00000 0.00000 1.03442 20 8 H 1S -0.01096 0.01951 -0.02141 0.00000 0.85933 21 9 H 1S 0.55468 0.66528 0.46254 0.00002 -0.02020 22 10 H 1S 0.55092 0.10779 -0.80638 -0.00003 0.09084 21 22 21 9 H 1S 0.84491 22 10 H 1S -0.00504 0.84528 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12479 2 1PX 0.00000 1.05635 3 1PY 0.00000 0.00000 1.12999 4 1PZ 0.00000 0.00000 0.00000 1.03442 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11901 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.96284 7 1PY 0.00000 1.05749 8 1PZ 0.00000 0.00000 0.96558 9 3 H 1S 0.00000 0.00000 0.00000 0.84491 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.84528 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85933 12 6 C 1S 0.00000 1.11901 13 1PX 0.00000 0.00000 0.96284 14 1PY 0.00000 0.00000 0.00000 1.05748 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.96558 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.12479 17 1PX 0.00000 1.05635 18 1PY 0.00000 0.00000 1.12999 19 1PZ 0.00000 0.00000 0.00000 1.03442 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85933 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.84491 22 10 H 1S 0.00000 0.84528 Gross orbital populations: 1 1 1 C 1S 1.12479 2 1PX 1.05635 3 1PY 1.12999 4 1PZ 1.03442 5 2 C 1S 1.11901 6 1PX 0.96284 7 1PY 1.05749 8 1PZ 0.96558 9 3 H 1S 0.84491 10 4 H 1S 0.84528 11 5 H 1S 0.85933 12 6 C 1S 1.11901 13 1PX 0.96284 14 1PY 1.05748 15 1PZ 0.96558 16 7 C 1S 1.12479 17 1PX 1.05635 18 1PY 1.12999 19 1PZ 1.03442 20 8 H 1S 0.85933 21 9 H 1S 0.84491 22 10 H 1S 0.84528 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.345551 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.104919 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.844914 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.845282 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.859333 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.104919 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 4.345552 0.000000 0.000000 0.000000 8 H 0.000000 0.859332 0.000000 0.000000 9 H 0.000000 0.000000 0.844914 0.000000 10 H 0.000000 0.000000 0.000000 0.845282 Mulliken charges: 1 1 C -0.345551 2 C -0.104919 3 H 0.155086 4 H 0.154718 5 H 0.140667 6 C -0.104919 7 C -0.345552 8 H 0.140668 9 H 0.155086 10 H 0.154718 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.035748 2 C 0.035748 6 C 0.035749 7 C -0.035748 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 N-N= 6.957266853713D+01 E-N=-1.124298797706D+02 KE=-1.303437018925D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.017118 -0.998073 2 O -0.950311 -0.922534 3 O -0.762810 -0.754661 4 O -0.711840 -0.703133 5 O -0.578769 -0.531000 6 O -0.575162 -0.535833 7 O -0.498074 -0.441848 8 O -0.480670 -0.472955 9 O -0.432623 -0.397124 10 O -0.426376 -0.421542 11 O -0.357306 -0.338483 12 V 0.016346 -0.241981 13 V 0.071679 -0.207570 14 V 0.145713 -0.180419 15 V 0.193861 -0.189198 16 V 0.207334 -0.214994 17 V 0.212782 -0.174653 18 V 0.217171 -0.158738 19 V 0.227453 -0.196792 20 V 0.231596 -0.198745 21 V 0.232693 -0.183042 22 V 0.238226 -0.176170 Total kinetic energy from orbitals=-1.303437018925D+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 -0.010605187 -0.002071586 -0.000002002 2 6 0.031127348 -0.029377324 0.000000892 3 1 0.003658993 -0.008662064 0.000000794 4 1 0.002702633 0.008720301 0.000000510 5 1 -0.002209094 -0.004900482 -0.000000505 6 6 -0.031127537 0.029377299 -0.000000768 7 6 0.010605656 0.002071041 0.000000892 8 1 0.002208694 0.004901151 0.000000465 9 1 -0.003659037 0.008662019 0.000000439 10 1 -0.002702467 -0.008720355 -0.000000719 ------------------------------------------------------------------- Cartesian Forces: Max 0.031127537 RMS 0.011970447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043869983 RMS 0.008494301 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.01763 0.01763 0.03069 0.03069 Eigenvalues --- 0.03069 0.03069 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.28519 0.33875 0.33875 0.33875 0.33875 Eigenvalues --- 0.33875 0.33875 0.60481 0.60481 RFO step: Lambda=-7.93916121D-03 EMin= 2.36824121D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04295522 RMS(Int)= 0.00022441 Iteration 2 RMS(Cart)= 0.00027175 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50562 0.00424 0.00000 0.00693 0.00693 2.51254 R2 2.07542 -0.00927 0.00000 -0.02673 -0.02673 2.04870 R3 2.07542 -0.00880 0.00000 -0.02538 -0.02538 2.05004 R4 2.07542 -0.00532 0.00000 -0.01534 -0.01534 2.06008 R5 2.91018 -0.04387 0.00000 -0.14966 -0.14966 2.76052 R6 2.50562 0.00424 0.00000 0.00693 0.00693 2.51254 R7 2.07542 -0.00532 0.00000 -0.01534 -0.01534 2.06008 R8 2.07542 -0.00927 0.00000 -0.02673 -0.02673 2.04870 R9 2.07542 -0.00880 0.00000 -0.02538 -0.02538 2.05004 A1 2.14180 0.00053 0.00000 0.00316 0.00316 2.14496 A2 2.14183 0.00227 0.00000 0.01349 0.01349 2.15533 A3 1.99956 -0.00280 0.00000 -0.01665 -0.01665 1.98290 A4 2.14183 0.00165 0.00000 0.00852 0.00852 2.15035 A5 2.14180 -0.00166 0.00000 -0.00728 -0.00728 2.13452 A6 1.99956 0.00001 0.00000 -0.00124 -0.00124 1.99831 A7 2.14179 -0.00166 0.00000 -0.00727 -0.00727 2.13451 A8 1.99957 0.00001 0.00000 -0.00125 -0.00125 1.99832 A9 2.14183 0.00165 0.00000 0.00852 0.00852 2.15036 A10 2.14180 0.00053 0.00000 0.00316 0.00316 2.14496 A11 2.14183 0.00227 0.00000 0.01350 0.01350 2.15533 A12 1.99956 -0.00280 0.00000 -0.01665 -0.01665 1.98290 D1 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D2 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D3 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D4 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D5 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D6 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D7 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D8 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D9 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D10 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00001 D11 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.043870 0.000450 NO RMS Force 0.008494 0.000300 NO Maximum Displacement 0.081491 0.001800 NO RMS Displacement 0.042906 0.001200 NO Predicted change in Energy=-4.076263D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.793238 1.695913 -0.235635 2 6 0 -0.463666 1.691009 -0.235633 3 1 0 -2.378696 2.608362 -0.235618 4 1 0 -2.395192 0.793406 -0.235653 5 1 0 0.136718 2.600932 -0.235607 6 6 0 0.312334 0.453362 -0.235662 7 6 0 1.641906 0.448464 -0.235654 8 1 0 -0.288047 -0.456563 -0.235692 9 1 0 2.227367 -0.463983 -0.235679 10 1 0 2.243857 1.350973 -0.235619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.329581 0.000000 3 H 1.084124 2.123411 0.000000 4 H 1.084835 2.129902 1.815031 0.000000 5 H 2.131617 1.090147 2.515425 3.110903 0.000000 6 C 2.444864 1.460803 3.447559 2.728795 2.154738 7 C 3.654633 2.444862 4.564033 4.051807 2.626540 8 H 2.626547 2.154740 3.710064 2.449996 3.086859 9 H 4.564035 3.447557 5.536706 4.790520 3.710056 10 H 4.051804 2.728792 4.790513 4.672435 2.449986 6 7 8 9 10 6 C 0.000000 7 C 1.329581 0.000000 8 H 1.090147 2.131617 0.000000 9 H 2.123412 1.084124 2.515425 0.000000 10 H 2.129903 1.084835 3.110903 1.815030 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.824460 0.102137 -0.000010 2 6 0 -0.600131 -0.416326 -0.000013 3 1 0 -2.721627 -0.506480 -0.000028 4 1 0 -2.022903 1.168668 0.000007 5 1 0 -0.406049 -1.489057 -0.000039 6 6 0 0.600132 0.416329 0.000017 7 6 0 1.824459 -0.102139 0.000008 8 1 0 0.406054 1.489061 0.000047 9 1 0 2.721629 0.506474 0.000033 10 1 0 2.022898 -1.168670 -0.000027 --------------------------------------------------------------------- Rotational constants (GHZ): 41.6161257 4.5103693 4.0693336 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.2338742456 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise1\butadiene minimised.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.000001 0.000000 -0.005541 Ang= -0.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.460587653138E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 1.0035 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 -0.008105346 0.002725886 0.000000192 2 6 0.003207474 0.003568144 0.000000395 3 1 0.000154687 -0.001859134 0.000000041 4 1 0.000238317 0.002207399 -0.000000186 5 1 -0.002101176 0.003736070 -0.000000151 6 6 -0.003206738 -0.003567915 -0.000000113 7 6 0.008104914 -0.002726142 0.000000154 8 1 0.002100971 -0.003736036 -0.000000195 9 1 -0.000154738 0.001859146 0.000000107 10 1 -0.000238364 -0.002207417 -0.000000243 ------------------------------------------------------------------- Cartesian Forces: Max 0.008105346 RMS 0.002862668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012302165 RMS 0.003393849 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.42D-03 DEPred=-4.08D-03 R= 8.40D-01 TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 5.0454D-01 4.9180D-01 Trust test= 8.40D-01 RLast= 1.64D-01 DXMaxT set to 4.92D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01771 0.01771 0.03069 0.03069 Eigenvalues --- 0.03069 0.03069 0.15252 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16198 0.21926 0.22000 Eigenvalues --- 0.31737 0.33512 0.33875 0.33875 0.33875 Eigenvalues --- 0.33875 0.38733 0.60481 0.62157 RFO step: Lambda=-6.72667313D-04 EMin= 2.36824121D-03 Quartic linear search produced a step of -0.15034. Iteration 1 RMS(Cart)= 0.01997784 RMS(Int)= 0.00011758 Iteration 2 RMS(Cart)= 0.00012876 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51254 0.00772 -0.00104 0.01256 0.01152 2.52406 R2 2.04870 -0.00165 0.00402 -0.01111 -0.00710 2.04160 R3 2.05004 -0.00197 0.00381 -0.01156 -0.00775 2.04229 R4 2.06008 0.00196 0.00231 0.00090 0.00320 2.06328 R5 2.76052 0.01230 0.02250 -0.00336 0.01914 2.77966 R6 2.51254 0.00772 -0.00104 0.01256 0.01152 2.52406 R7 2.06008 0.00196 0.00231 0.00090 0.00320 2.06328 R8 2.04870 -0.00165 0.00402 -0.01111 -0.00710 2.04160 R9 2.05004 -0.00197 0.00381 -0.01156 -0.00775 2.04229 A1 2.14496 0.00049 -0.00047 0.00353 0.00305 2.14801 A2 2.15533 0.00081 -0.00203 0.00821 0.00618 2.16151 A3 1.98290 -0.00130 0.00250 -0.01174 -0.00924 1.97367 A4 2.15035 -0.00527 -0.00128 -0.02351 -0.02479 2.12557 A5 2.13452 0.00269 0.00109 0.00836 0.00945 2.14397 A6 1.99831 0.00258 0.00019 0.01515 0.01534 2.01365 A7 2.13451 0.00269 0.00109 0.00836 0.00946 2.14397 A8 1.99832 0.00258 0.00019 0.01515 0.01533 2.01365 A9 2.15036 -0.00527 -0.00128 -0.02351 -0.02479 2.12557 A10 2.14496 0.00049 -0.00047 0.00353 0.00305 2.14801 A11 2.15533 0.00081 -0.00203 0.00821 0.00618 2.16151 A12 1.98290 -0.00130 0.00250 -0.01174 -0.00924 1.97367 D1 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 D2 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D3 -3.14158 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D4 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D7 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D8 -3.14159 0.00000 0.00000 -0.00001 0.00000 3.14159 D9 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D10 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.012302 0.000450 NO RMS Force 0.003394 0.000300 NO Maximum Displacement 0.046375 0.001800 NO RMS Displacement 0.019988 0.001200 NO Predicted change in Energy=-4.641316D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.805516 1.703073 -0.235637 2 6 0 -0.469876 1.693081 -0.235631 3 1 0 -2.388270 2.612795 -0.235612 4 1 0 -2.414136 0.810006 -0.235659 5 1 0 0.112177 2.616842 -0.235605 6 6 0 0.318544 0.451294 -0.235665 7 6 0 1.654184 0.441302 -0.235654 8 1 0 -0.263509 -0.472468 -0.235690 9 1 0 2.236939 -0.468420 -0.235675 10 1 0 2.262804 1.334370 -0.235625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335677 0.000000 3 H 1.080369 2.127466 0.000000 4 H 1.080735 2.135409 1.802975 0.000000 5 H 2.124269 1.091843 2.500451 3.105949 0.000000 6 C 2.465478 1.470932 3.463948 2.756123 2.175359 7 C 3.682607 2.465478 4.588772 4.084994 2.666601 8 H 2.666602 2.175359 3.746126 2.503984 3.112069 9 H 4.588772 3.463948 5.557558 4.823575 3.746125 10 H 4.084993 2.756123 4.823574 4.706244 2.503983 6 7 8 9 10 6 C 0.000000 7 C 1.335678 0.000000 8 H 1.091843 2.124269 0.000000 9 H 2.127467 1.080369 2.500451 0.000000 10 H 2.135409 1.080735 3.105949 1.802975 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.838341 0.104405 -0.000009 2 6 0 -0.607563 -0.414459 -0.000015 3 1 0 -2.733277 -0.500812 -0.000034 4 1 0 -2.044305 1.165333 0.000013 5 1 0 -0.438137 -1.493077 -0.000041 6 6 0 0.607563 0.414460 0.000018 7 6 0 1.838341 -0.104406 0.000007 8 1 0 0.438137 1.493077 0.000043 9 1 0 2.733277 0.500811 0.000028 10 1 0 2.044304 -1.165333 -0.000021 --------------------------------------------------------------------- Rotational constants (GHZ): 41.7133925 4.4393271 4.0123181 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0477169917 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise1\butadiene minimised.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000991 Ang= -0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.455776587527E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-08 -V/T= 1.0035 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 0.001683919 0.000472007 0.000000726 2 6 -0.000486972 -0.001814606 -0.000000731 3 1 -0.000036141 0.000025635 -0.000000169 4 1 0.000057329 0.000134975 -0.000000251 5 1 -0.000626399 0.001053199 0.000000083 6 6 0.000487296 0.001814842 0.000000984 7 6 -0.001684097 -0.000472077 -0.000000337 8 1 0.000626296 -0.001053377 -0.000000330 9 1 0.000036126 -0.000025641 0.000000010 10 1 -0.000057357 -0.000134957 0.000000015 ------------------------------------------------------------------- Cartesian Forces: Max 0.001814842 RMS 0.000735501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001700548 RMS 0.000604927 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -4.81D-04 DEPred=-4.64D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 5.49D-02 DXNew= 8.2711D-01 1.6477D-01 Trust test= 1.04D+00 RLast= 5.49D-02 DXMaxT set to 4.92D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01739 0.01739 0.03069 0.03069 Eigenvalues --- 0.03069 0.03069 0.11726 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16101 0.21674 0.22000 Eigenvalues --- 0.31768 0.33851 0.33875 0.33875 0.33875 Eigenvalues --- 0.33900 0.39453 0.60481 0.72992 RFO step: Lambda=-4.99265886D-05 EMin= 2.36824120D-03 Quartic linear search produced a step of 0.07105. Iteration 1 RMS(Cart)= 0.00471313 RMS(Int)= 0.00002021 Iteration 2 RMS(Cart)= 0.00001978 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52406 -0.00170 0.00082 -0.00294 -0.00212 2.52194 R2 2.04160 0.00004 -0.00050 -0.00031 -0.00081 2.04079 R3 2.04229 -0.00014 -0.00055 -0.00088 -0.00143 2.04086 R4 2.06328 0.00056 0.00023 0.00154 0.00177 2.06506 R5 2.77966 -0.00043 0.00136 -0.00407 -0.00271 2.77694 R6 2.52406 -0.00170 0.00082 -0.00294 -0.00212 2.52194 R7 2.06328 0.00056 0.00023 0.00154 0.00177 2.06506 R8 2.04160 0.00004 -0.00050 -0.00031 -0.00081 2.04079 R9 2.04229 -0.00014 -0.00055 -0.00088 -0.00143 2.04086 A1 2.14801 0.00000 0.00022 0.00009 0.00030 2.14831 A2 2.16151 0.00003 0.00044 0.00045 0.00089 2.16240 A3 1.97367 -0.00003 -0.00066 -0.00054 -0.00119 1.97247 A4 2.12557 -0.00130 -0.00176 -0.00842 -0.01018 2.11539 A5 2.14397 0.00035 0.00067 0.00163 0.00230 2.14627 A6 2.01365 0.00095 0.00109 0.00679 0.00788 2.02153 A7 2.14397 0.00035 0.00067 0.00163 0.00230 2.14627 A8 2.01365 0.00095 0.00109 0.00679 0.00788 2.02153 A9 2.12557 -0.00130 -0.00176 -0.00842 -0.01018 2.11539 A10 2.14801 0.00000 0.00022 0.00009 0.00030 2.14831 A11 2.16151 0.00003 0.00044 0.00045 0.00089 2.16240 A12 1.97367 -0.00003 -0.00066 -0.00054 -0.00119 1.97247 D1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 -3.14159 0.00000 0.00000 0.00000 -0.00001 3.14159 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D7 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D8 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D9 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D11 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D12 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 Item Value Threshold Converged? Maximum Force 0.001701 0.000450 NO RMS Force 0.000605 0.000300 NO Maximum Displacement 0.015027 0.001800 NO RMS Displacement 0.004717 0.001200 NO Predicted change in Energy=-2.681101D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.804607 1.703814 -0.235635 2 6 0 -0.470105 1.692084 -0.235630 3 1 0 -2.386215 2.613760 -0.235615 4 1 0 -2.414761 0.812711 -0.235662 5 1 0 0.104226 2.621769 -0.235604 6 6 0 0.318774 0.452291 -0.235658 7 6 0 1.653275 0.440561 -0.235654 8 1 0 -0.255557 -0.477393 -0.235689 9 1 0 2.234883 -0.469385 -0.235678 10 1 0 2.263429 1.331664 -0.235628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334553 0.000000 3 H 1.079940 2.126256 0.000000 4 H 1.079978 2.134241 1.801275 0.000000 5 H 2.118084 1.092780 2.490454 3.101287 0.000000 6 C 2.464763 1.469496 3.462501 2.757193 2.180061 7 C 3.681407 2.464763 4.586968 4.085023 2.675298 8 H 2.675298 2.180060 3.754322 2.515259 3.119976 9 H 4.586968 3.462501 5.555208 4.823169 3.754322 10 H 4.085023 2.757193 4.823169 4.706886 2.515260 6 7 8 9 10 6 C 0.000000 7 C 1.334553 0.000000 8 H 1.092780 2.118084 0.000000 9 H 2.126256 1.079940 2.490454 0.000000 10 H 2.134241 1.079978 3.101287 1.801275 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.837697 0.105157 -0.000009 2 6 0 -0.607783 -0.412861 -0.000015 3 1 0 -2.732259 -0.499846 -0.000030 4 1 0 -2.044813 1.165090 0.000017 5 1 0 -0.448846 -1.494021 -0.000041 6 6 0 0.607783 0.412861 0.000014 7 6 0 1.837697 -0.105157 0.000009 8 1 0 0.448846 1.494021 0.000045 9 1 0 2.732259 0.499846 0.000033 10 1 0 2.044813 -1.165089 -0.000017 --------------------------------------------------------------------- Rotational constants (GHZ): 41.7996691 4.4408342 4.0143465 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0601902835 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise1\butadiene minimised.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 0.000403 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.455506923499E-01 A.U. after 9 cycles NFock= 8 Conv=0.50D-08 -V/T= 1.0035 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 0.000051252 0.000074009 -0.000000174 2 6 0.000219371 -0.000667893 0.000000195 3 1 -0.000197513 0.000291205 0.000000039 4 1 -0.000197202 -0.000276495 0.000000072 5 1 0.000155535 0.000259398 0.000000024 6 6 -0.000219415 0.000667964 -0.000000408 7 6 -0.000051196 -0.000074025 -0.000000090 8 1 -0.000155558 -0.000259466 0.000000175 9 1 0.000197517 -0.000291210 0.000000077 10 1 0.000197209 0.000276512 0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000667964 RMS 0.000235658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000351744 RMS 0.000177277 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.70D-05 DEPred=-2.68D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.94D-02 DXNew= 8.2711D-01 5.8057D-02 Trust test= 1.01D+00 RLast= 1.94D-02 DXMaxT set to 4.92D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.01725 0.01725 0.03069 0.03069 Eigenvalues --- 0.03069 0.03069 0.10851 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16084 0.21562 0.22000 Eigenvalues --- 0.32267 0.33584 0.33875 0.33875 0.33875 Eigenvalues --- 0.33898 0.41146 0.60481 0.75622 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.68251149D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99954 0.00046 Iteration 1 RMS(Cart)= 0.00069012 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52194 0.00034 0.00000 0.00051 0.00051 2.52245 R2 2.04079 0.00035 0.00000 0.00096 0.00096 2.04175 R3 2.04086 0.00034 0.00000 0.00090 0.00090 2.04176 R4 2.06506 0.00030 0.00000 0.00098 0.00098 2.06604 R5 2.77694 -0.00029 0.00000 -0.00109 -0.00109 2.77585 R6 2.52194 0.00034 0.00000 0.00051 0.00051 2.52245 R7 2.06506 0.00030 0.00000 0.00098 0.00098 2.06604 R8 2.04079 0.00035 0.00000 0.00096 0.00096 2.04175 R9 2.04086 0.00034 0.00000 0.00090 0.00090 2.04176 A1 2.14831 0.00001 0.00000 0.00008 0.00008 2.14839 A2 2.16240 0.00000 0.00000 0.00008 0.00008 2.16248 A3 1.97247 -0.00001 0.00000 -0.00016 -0.00016 1.97231 A4 2.11539 -0.00007 0.00000 -0.00092 -0.00091 2.11448 A5 2.14627 0.00014 0.00000 0.00077 0.00077 2.14703 A6 2.02153 -0.00006 0.00000 0.00015 0.00015 2.02167 A7 2.14627 0.00014 0.00000 0.00077 0.00077 2.14703 A8 2.02153 -0.00006 0.00000 0.00015 0.00015 2.02167 A9 2.11539 -0.00007 0.00000 -0.00092 -0.00091 2.11448 A10 2.14831 0.00001 0.00000 0.00008 0.00008 2.14839 A11 2.16240 0.00000 0.00000 0.00008 0.00008 2.16248 A12 1.97247 -0.00001 0.00000 -0.00016 -0.00016 1.97231 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D9 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 Item Value Threshold Converged? Maximum Force 0.000352 0.000450 YES RMS Force 0.000177 0.000300 YES Maximum Displacement 0.001932 0.001800 NO RMS Displacement 0.000690 0.001200 YES Predicted change in Energy=-1.439050D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.804977 1.703873 -0.235636 2 6 0 -0.470209 1.691676 -0.235631 3 1 0 -2.386616 2.614405 -0.235613 4 1 0 -2.415783 0.812641 -0.235662 5 1 0 0.103870 2.622128 -0.235603 6 6 0 0.318877 0.452699 -0.235662 7 6 0 1.653645 0.440502 -0.235655 8 1 0 -0.255202 -0.477753 -0.235688 9 1 0 2.235285 -0.470030 -0.235675 10 1 0 2.264452 1.331734 -0.235627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334824 0.000000 3 H 1.080450 2.126981 0.000000 4 H 1.080453 2.134939 1.802000 0.000000 5 H 2.118228 1.093301 2.490498 3.102079 0.000000 6 C 2.464993 1.468918 3.463043 2.758247 2.180057 7 C 3.682142 2.464993 4.587981 4.086409 2.676059 8 H 2.676059 2.180057 3.755578 2.516590 3.120607 9 H 4.587981 3.463043 5.556591 4.824694 3.755578 10 H 4.086409 2.758247 4.824695 4.708934 2.516591 6 7 8 9 10 6 C 0.000000 7 C 1.334824 0.000000 8 H 1.093301 2.118228 0.000000 9 H 2.126981 1.080450 2.490498 0.000000 10 H 2.134939 1.080453 3.102079 1.802000 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.838070 0.105083 -0.000010 2 6 0 -0.607679 -0.412500 -0.000015 3 1 0 -2.732837 -0.500528 -0.000033 4 1 0 -2.045830 1.165373 0.000017 5 1 0 -0.449178 -1.494251 -0.000042 6 6 0 0.607679 0.412500 0.000016 7 6 0 1.838070 -0.105083 0.000009 8 1 0 0.449178 1.494251 0.000042 9 1 0 2.732837 0.500528 0.000029 10 1 0 2.045830 -1.165373 -0.000019 --------------------------------------------------------------------- Rotational constants (GHZ): 41.8114329 4.4390722 4.0130150 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0522420765 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise1\butadiene minimised.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000023 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.455490498259E-01 A.U. after 8 cycles NFock= 7 Conv=0.52D-08 -V/T= 1.0035 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 0.000136946 0.000032406 0.000000022 2 6 -0.000179387 -0.000153515 -0.000000099 3 1 -0.000021189 0.000055915 -0.000000004 4 1 -0.000026935 -0.000065075 -0.000000010 5 1 0.000056282 0.000051945 -0.000000003 6 6 0.000179384 0.000153522 0.000000233 7 6 -0.000136944 -0.000032413 0.000000135 8 1 -0.000056276 -0.000051951 -0.000000112 9 1 0.000021186 -0.000055913 -0.000000090 10 1 0.000026934 0.000065079 -0.000000072 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179387 RMS 0.000077440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088608 RMS 0.000041191 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.64D-06 DEPred=-1.44D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 3.18D-03 DXNew= 8.2711D-01 9.5290D-03 Trust test= 1.14D+00 RLast= 3.18D-03 DXMaxT set to 4.92D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.01724 0.01724 0.03069 0.03069 Eigenvalues --- 0.03069 0.03069 0.11466 0.15919 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.19571 0.22000 Eigenvalues --- 0.28631 0.32422 0.33875 0.33875 0.33875 Eigenvalues --- 0.33899 0.40803 0.60481 0.81359 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.04908653D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.16484 -0.16328 -0.00155 Iteration 1 RMS(Cart)= 0.00014798 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52245 -0.00009 0.00008 -0.00022 -0.00014 2.52231 R2 2.04175 0.00006 0.00016 0.00009 0.00025 2.04200 R3 2.04176 0.00007 0.00015 0.00013 0.00028 2.04204 R4 2.06604 0.00007 0.00016 0.00014 0.00031 2.06635 R5 2.77585 -0.00005 -0.00018 0.00006 -0.00013 2.77573 R6 2.52245 -0.00009 0.00008 -0.00022 -0.00014 2.52231 R7 2.06604 0.00007 0.00016 0.00014 0.00031 2.06635 R8 2.04175 0.00006 0.00016 0.00009 0.00025 2.04200 R9 2.04176 0.00007 0.00015 0.00013 0.00028 2.04204 A1 2.14839 -0.00001 0.00001 -0.00006 -0.00004 2.14834 A2 2.16248 -0.00001 0.00001 -0.00010 -0.00008 2.16240 A3 1.97231 0.00002 -0.00003 0.00016 0.00013 1.97244 A4 2.11448 0.00000 -0.00017 0.00011 -0.00006 2.11442 A5 2.14703 0.00005 0.00013 0.00019 0.00032 2.14735 A6 2.02167 -0.00005 0.00004 -0.00030 -0.00026 2.02142 A7 2.14703 0.00005 0.00013 0.00019 0.00032 2.14735 A8 2.02167 -0.00005 0.00004 -0.00030 -0.00026 2.02142 A9 2.11448 0.00000 -0.00017 0.00011 -0.00006 2.11442 A10 2.14839 -0.00001 0.00001 -0.00006 -0.00004 2.14834 A11 2.16248 -0.00001 0.00001 -0.00010 -0.00008 2.16240 A12 1.97231 0.00002 -0.00003 0.00016 0.00013 1.97244 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00001 0.00000 -3.14159 D9 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.000353 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in Energy=-1.047602D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3348 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0805 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.0805 -DE/DX = 0.0001 ! ! R4 R(2,5) 1.0933 -DE/DX = 0.0001 ! ! R5 R(2,6) 1.4689 -DE/DX = 0.0 ! ! R6 R(6,7) 1.3348 -DE/DX = -0.0001 ! ! R7 R(6,8) 1.0933 -DE/DX = 0.0001 ! ! R8 R(7,9) 1.0805 -DE/DX = 0.0001 ! ! R9 R(7,10) 1.0805 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 123.0936 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.9013 -DE/DX = 0.0 ! ! A3 A(3,1,4) 113.0051 -DE/DX = 0.0 ! ! A4 A(1,2,5) 121.1506 -DE/DX = 0.0 ! ! A5 A(1,2,6) 123.016 -DE/DX = 0.0001 ! ! A6 A(5,2,6) 115.8334 -DE/DX = 0.0 ! ! A7 A(2,6,7) 123.016 -DE/DX = 0.0001 ! ! A8 A(2,6,8) 115.8334 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.1506 -DE/DX = 0.0 ! ! A10 A(6,7,9) 123.0936 -DE/DX = 0.0 ! ! A11 A(6,7,10) 123.9013 -DE/DX = 0.0 ! ! A12 A(9,7,10) 113.0051 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 0.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 180.0 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 180.0 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 0.0 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) 180.0001 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) -0.0001 -DE/DX = 0.0 ! ! D7 D(5,2,6,7) 0.0001 -DE/DX = 0.0 ! ! D8 D(5,2,6,8) -180.0001 -DE/DX = 0.0 ! ! D9 D(2,6,7,9) -180.0002 -DE/DX = 0.0 ! ! D10 D(2,6,7,10) 0.0 -DE/DX = 0.0 ! ! D11 D(8,6,7,9) 0.0 -DE/DX = 0.0 ! ! D12 D(8,6,7,10) 180.0002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.804977 1.703873 -0.235636 2 6 0 -0.470209 1.691676 -0.235631 3 1 0 -2.386616 2.614405 -0.235613 4 1 0 -2.415783 0.812641 -0.235662 5 1 0 0.103870 2.622128 -0.235603 6 6 0 0.318877 0.452699 -0.235662 7 6 0 1.653645 0.440502 -0.235655 8 1 0 -0.255202 -0.477753 -0.235688 9 1 0 2.235285 -0.470030 -0.235675 10 1 0 2.264452 1.331734 -0.235627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334824 0.000000 3 H 1.080450 2.126981 0.000000 4 H 1.080453 2.134939 1.802000 0.000000 5 H 2.118228 1.093301 2.490498 3.102079 0.000000 6 C 2.464993 1.468918 3.463043 2.758247 2.180057 7 C 3.682142 2.464993 4.587981 4.086409 2.676059 8 H 2.676059 2.180057 3.755578 2.516590 3.120607 9 H 4.587981 3.463043 5.556591 4.824694 3.755578 10 H 4.086409 2.758247 4.824695 4.708934 2.516591 6 7 8 9 10 6 C 0.000000 7 C 1.334824 0.000000 8 H 1.093301 2.118228 0.000000 9 H 2.126981 1.080450 2.490498 0.000000 10 H 2.134939 1.080453 3.102079 1.802000 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.838070 0.105083 -0.000010 2 6 0 -0.607679 -0.412500 -0.000015 3 1 0 -2.732837 -0.500528 -0.000033 4 1 0 -2.045830 1.165373 0.000017 5 1 0 -0.449178 -1.494251 -0.000042 6 6 0 0.607679 0.412500 0.000016 7 6 0 1.838070 -0.105083 0.000009 8 1 0 0.449178 1.494251 0.000042 9 1 0 2.732837 0.500528 0.000029 10 1 0 2.045830 -1.165373 -0.000019 --------------------------------------------------------------------- Rotational constants (GHZ): 41.8114329 4.4390722 4.0130150 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03289 -0.95394 -0.77799 -0.71722 -0.58525 Alpha occ. eigenvalues -- -0.57806 -0.49600 -0.48227 -0.43927 -0.43392 Alpha occ. eigenvalues -- -0.35201 Alpha virt. eigenvalues -- 0.00929 0.07327 0.16011 0.19179 0.20972 Alpha virt. eigenvalues -- 0.21262 0.21870 0.23052 0.23440 0.23461 Alpha virt. eigenvalues -- 0.23994 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03289 -0.95394 -0.77799 -0.71722 -0.58525 1 1 C 1S 0.35679 0.48811 0.39289 -0.17151 -0.07755 2 1PX 0.15034 0.08362 -0.21408 0.15172 0.47131 3 1PY -0.03957 -0.05532 0.02752 -0.23918 0.06045 4 1PZ 0.00000 0.00000 0.00000 -0.00001 0.00001 5 2 C 1S 0.51735 0.30204 -0.26648 0.31701 0.09941 6 1PX 0.01799 -0.26656 -0.28999 -0.00378 -0.21657 7 1PY 0.09292 0.03126 -0.02070 -0.32715 0.27725 8 1PZ 0.00000 0.00000 0.00000 -0.00001 0.00001 9 3 H 1S 0.11975 0.20644 0.27652 -0.08085 -0.32598 10 4 H 1S 0.13712 0.19008 0.22369 -0.24129 -0.06312 11 5 H 1S 0.19694 0.09843 -0.13043 0.34361 -0.15589 12 6 C 1S 0.51735 -0.30204 -0.26648 -0.31701 -0.09941 13 1PX -0.01799 -0.26656 0.28999 -0.00378 -0.21657 14 1PY -0.09292 0.03126 0.02070 -0.32715 0.27725 15 1PZ 0.00000 0.00000 0.00000 -0.00001 0.00001 16 7 C 1S 0.35679 -0.48811 0.39289 0.17151 0.07755 17 1PX -0.15034 0.08362 0.21408 0.15172 0.47131 18 1PY 0.03957 -0.05532 -0.02752 -0.23918 0.06044 19 1PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 20 8 H 1S 0.19694 -0.09843 -0.13043 -0.34361 0.15589 21 9 H 1S 0.11975 -0.20644 0.27652 0.08085 0.32598 22 10 H 1S 0.13712 -0.19008 0.22369 0.24129 0.06312 6 7 8 9 10 O O O O O Eigenvalues -- -0.57806 -0.49600 -0.48227 -0.43927 -0.43392 1 1 C 1S 0.03382 0.05954 -0.00314 0.00000 0.01466 2 1PX 0.00529 0.43044 0.05179 0.00000 -0.13384 3 1PY 0.43964 -0.05277 0.46825 -0.00001 -0.29171 4 1PZ 0.00001 0.00000 0.00001 0.44165 -0.00001 5 2 C 1S -0.03078 -0.03569 0.09402 0.00000 0.04297 6 1PX 0.26270 -0.38498 0.13582 0.00000 0.21271 7 1PY 0.30382 0.22338 -0.19559 -0.00001 0.39735 8 1PZ 0.00001 0.00000 0.00000 0.55222 0.00001 9 3 H 1S -0.14607 -0.21538 -0.23215 0.00000 0.23815 10 4 H 1S 0.29796 -0.07924 0.33708 0.00000 -0.22021 11 5 H 1S -0.18210 -0.23738 0.21212 0.00000 -0.29426 12 6 C 1S -0.03078 -0.03569 -0.09402 0.00000 0.04297 13 1PX -0.26270 0.38498 0.13582 0.00000 -0.21271 14 1PY -0.30382 -0.22338 -0.19559 -0.00001 -0.39735 15 1PZ -0.00001 0.00000 0.00000 0.55222 -0.00001 16 7 C 1S 0.03382 0.05954 0.00314 0.00000 0.01466 17 1PX -0.00529 -0.43044 0.05179 0.00000 0.13384 18 1PY -0.43964 0.05277 0.46825 -0.00001 0.29171 19 1PZ -0.00001 0.00000 0.00001 0.44165 0.00001 20 8 H 1S -0.18210 -0.23738 -0.21212 0.00000 -0.29426 21 9 H 1S -0.14607 -0.21538 0.23215 0.00000 0.23815 22 10 H 1S 0.29796 -0.07924 -0.33708 0.00000 -0.22021 11 12 13 14 15 O V V V V Eigenvalues -- -0.35201 0.00929 0.07327 0.16011 0.19179 1 1 C 1S 0.00000 0.00000 0.00000 -0.01015 -0.11782 2 1PX 0.00000 0.00000 0.00000 0.10068 -0.27108 3 1PY -0.00002 -0.00001 0.00001 0.09622 0.24188 4 1PZ 0.56546 0.55222 -0.42457 0.00000 0.00000 5 2 C 1S 0.00000 0.00000 0.00000 0.27106 0.00130 6 1PX 0.00000 0.00000 0.00000 0.46499 -0.32696 7 1PY -0.00001 0.00001 -0.00001 0.35171 0.28358 8 1PZ 0.42457 -0.44165 0.56546 0.00001 0.00001 9 3 H 1S 0.00000 0.00000 0.00000 0.22011 0.01324 10 4 H 1S 0.00000 0.00000 0.00000 -0.10865 -0.21050 11 5 H 1S 0.00000 0.00000 0.00000 0.08285 0.34975 12 6 C 1S 0.00000 0.00000 0.00000 -0.27106 -0.00130 13 1PX 0.00000 0.00000 0.00000 0.46499 -0.32696 14 1PY 0.00001 0.00001 0.00001 0.35171 0.28358 15 1PZ -0.42457 -0.44165 -0.56546 0.00001 0.00001 16 7 C 1S 0.00000 0.00000 0.00000 0.01015 0.11782 17 1PX 0.00000 0.00000 0.00000 0.10068 -0.27108 18 1PY 0.00002 -0.00001 -0.00001 0.09622 0.24188 19 1PZ -0.56546 0.55222 0.42457 0.00000 0.00001 20 8 H 1S 0.00000 0.00000 0.00000 -0.08285 -0.34975 21 9 H 1S 0.00000 0.00000 0.00000 -0.22011 -0.01324 22 10 H 1S 0.00000 0.00000 0.00000 0.10865 0.21050 16 17 18 19 20 V V V V V Eigenvalues -- 0.20972 0.21262 0.21870 0.23052 0.23440 1 1 C 1S -0.03475 -0.25550 0.01984 -0.11679 -0.29942 2 1PX -0.08100 -0.29876 0.47055 0.21151 0.01935 3 1PY -0.34269 0.00225 -0.08402 0.34595 0.24949 4 1PZ -0.00001 0.00000 0.00000 0.00001 0.00001 5 2 C 1S 0.13971 0.45545 -0.22916 -0.00243 0.28733 6 1PX 0.06965 -0.09883 0.29135 -0.14210 -0.18507 7 1PY -0.22011 -0.00101 -0.16483 -0.24371 -0.15574 8 1PZ -0.00001 0.00000 0.00000 -0.00001 -0.00001 9 3 H 1S -0.24172 -0.03567 0.29845 0.41091 0.34342 10 4 H 1S 0.37128 0.13545 0.12882 -0.19834 0.00350 11 5 H 1S -0.32512 -0.32959 -0.03005 -0.18482 -0.29784 12 6 C 1S 0.13971 -0.45545 -0.22916 0.00243 0.28733 13 1PX -0.06965 -0.09883 -0.29135 -0.14210 0.18507 14 1PY 0.22011 -0.00101 0.16483 -0.24371 0.15574 15 1PZ 0.00001 0.00000 0.00000 -0.00001 0.00000 16 7 C 1S -0.03475 0.25550 0.01984 0.11679 -0.29943 17 1PX 0.08100 -0.29876 -0.47055 0.21151 -0.01935 18 1PY 0.34269 0.00225 0.08402 0.34595 -0.24949 19 1PZ 0.00001 0.00000 0.00000 0.00001 -0.00001 20 8 H 1S -0.32512 0.32959 -0.03005 0.18482 -0.29784 21 9 H 1S -0.24172 0.03567 0.29845 -0.41091 0.34342 22 10 H 1S 0.37128 -0.13545 0.12882 0.19834 0.00350 21 22 V V Eigenvalues -- 0.23461 0.23994 1 1 C 1S -0.36524 -0.34954 2 1PX 0.16601 -0.00077 3 1PY -0.17137 -0.17256 4 1PZ 0.00000 0.00000 5 2 C 1S -0.09292 -0.05174 6 1PX -0.10252 -0.17068 7 1PY 0.11560 0.30163 8 1PZ 0.00000 0.00001 9 3 H 1S 0.26823 0.13900 10 4 H 1S 0.41743 0.36490 11 5 H 1S 0.17600 0.26979 12 6 C 1S 0.09292 -0.05174 13 1PX -0.10252 0.17068 14 1PY 0.11560 -0.30163 15 1PZ 0.00000 -0.00001 16 7 C 1S 0.36524 -0.34954 17 1PX 0.16600 0.00077 18 1PY -0.17137 0.17256 19 1PZ 0.00000 0.00000 20 8 H 1S -0.17600 0.26979 21 9 H 1S -0.26823 0.13900 22 10 H 1S -0.41743 0.36490 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12052 2 1PX -0.05709 1.05296 3 1PY 0.02402 0.03729 1.13333 4 1PZ 0.00000 0.00000 0.00000 1.02960 5 2 C 1S 0.32481 0.47725 -0.18898 0.00000 1.10636 6 1PX -0.46305 -0.49180 0.26245 0.00000 0.02182 7 1PY 0.20980 0.27299 0.00663 -0.00002 -0.06352 8 1PZ 0.00000 0.00000 -0.00002 0.96793 0.00000 9 3 H 1S 0.55546 -0.65443 -0.47989 -0.00002 -0.01366 10 4 H 1S 0.55389 -0.12666 0.80273 0.00002 0.00372 11 5 H 1S -0.01009 -0.01671 0.01839 0.00000 0.56235 12 6 C 1S -0.01541 -0.02305 -0.01898 0.00000 0.26456 13 1PX 0.01068 0.02021 0.00217 0.00000 -0.38370 14 1PY -0.00787 0.02109 0.00013 0.00000 -0.27686 15 1PZ 0.00000 0.00000 0.00000 0.00763 -0.00001 16 7 C 1S 0.02574 0.03059 -0.00743 0.00000 -0.01541 17 1PX -0.03059 -0.03364 0.01003 0.00000 0.02305 18 1PY 0.00743 0.01003 -0.00061 0.00001 0.01898 19 1PZ 0.00000 0.00000 0.00001 -0.24937 0.00000 20 8 H 1S -0.01224 -0.00820 0.00930 0.00000 -0.01006 21 9 H 1S -0.00709 -0.01177 0.00208 0.00000 0.05638 22 10 H 1S 0.00189 0.00535 -0.00214 0.00000 -0.02163 6 7 8 9 10 6 1PX 0.96659 7 1PY -0.01539 1.06454 8 1PZ 0.00000 0.00000 0.97040 9 3 H 1S 0.00302 -0.00905 0.00000 0.84911 10 4 H 1S 0.01846 -0.01022 0.00000 0.00088 0.84870 11 5 H 1S 0.11471 -0.79664 -0.00002 -0.02144 0.08864 12 6 C 1S 0.38370 0.27686 0.00001 0.05638 -0.02163 13 1PX -0.42094 -0.35943 -0.00001 -0.06564 0.02031 14 1PY -0.35943 -0.17205 -0.00001 -0.03922 0.01603 15 1PZ -0.00001 -0.00001 0.24937 0.00000 0.00000 16 7 C 1S -0.01068 0.00787 0.00000 -0.00709 0.00189 17 1PX 0.02021 0.02109 0.00000 0.01177 -0.00535 18 1PY 0.00217 0.00013 0.00000 -0.00208 0.00214 19 1PZ 0.00000 0.00000 0.00763 0.00000 0.00000 20 8 H 1S -0.02542 -0.02047 0.00000 0.00210 0.02008 21 9 H 1S 0.06564 0.03922 0.00000 0.01188 -0.00339 22 10 H 1S -0.02031 -0.01603 0.00000 -0.00339 0.00089 11 12 13 14 15 11 5 H 1S 0.85789 12 6 C 1S -0.01006 1.10636 13 1PX 0.02542 -0.02182 0.96659 14 1PY 0.02047 0.06352 -0.01539 1.06454 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97040 16 7 C 1S -0.01224 0.32481 0.46305 -0.20980 0.00000 17 1PX 0.00820 -0.47725 -0.49180 0.27299 0.00000 18 1PY -0.00930 0.18898 0.26245 0.00663 -0.00002 19 1PZ 0.00000 0.00000 0.00000 -0.00002 0.96793 20 8 H 1S 0.06970 0.56235 -0.11471 0.79664 0.00002 21 9 H 1S 0.00210 -0.01366 -0.00302 0.00905 0.00000 22 10 H 1S 0.02008 0.00372 -0.01846 0.01022 0.00000 16 17 18 19 20 16 7 C 1S 1.12052 17 1PX 0.05709 1.05296 18 1PY -0.02402 0.03729 1.13333 19 1PZ 0.00000 0.00000 0.00000 1.02960 20 8 H 1S -0.01009 0.01671 -0.01839 0.00000 0.85789 21 9 H 1S 0.55546 0.65443 0.47989 0.00002 -0.02144 22 10 H 1S 0.55389 0.12666 -0.80273 -0.00002 0.08864 21 22 21 9 H 1S 0.84911 22 10 H 1S 0.00088 0.84870 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12052 2 1PX 0.00000 1.05296 3 1PY 0.00000 0.00000 1.13333 4 1PZ 0.00000 0.00000 0.00000 1.02960 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10636 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.96659 7 1PY 0.00000 1.06454 8 1PZ 0.00000 0.00000 0.97040 9 3 H 1S 0.00000 0.00000 0.00000 0.84911 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.84870 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85789 12 6 C 1S 0.00000 1.10636 13 1PX 0.00000 0.00000 0.96659 14 1PY 0.00000 0.00000 0.00000 1.06454 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97040 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.12052 17 1PX 0.00000 1.05296 18 1PY 0.00000 0.00000 1.13333 19 1PZ 0.00000 0.00000 0.00000 1.02960 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85789 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.84911 22 10 H 1S 0.00000 0.84870 Gross orbital populations: 1 1 1 C 1S 1.12052 2 1PX 1.05296 3 1PY 1.13333 4 1PZ 1.02960 5 2 C 1S 1.10636 6 1PX 0.96659 7 1PY 1.06454 8 1PZ 0.97040 9 3 H 1S 0.84911 10 4 H 1S 0.84870 11 5 H 1S 0.85789 12 6 C 1S 1.10636 13 1PX 0.96659 14 1PY 1.06454 15 1PZ 0.97040 16 7 C 1S 1.12052 17 1PX 1.05296 18 1PY 1.13333 19 1PZ 1.02960 20 8 H 1S 0.85789 21 9 H 1S 0.84911 22 10 H 1S 0.84870 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.336404 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.107901 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.849105 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.848696 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.857893 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.107901 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 4.336404 0.000000 0.000000 0.000000 8 H 0.000000 0.857893 0.000000 0.000000 9 H 0.000000 0.000000 0.849105 0.000000 10 H 0.000000 0.000000 0.000000 0.848696 Mulliken charges: 1 1 C -0.336404 2 C -0.107901 3 H 0.150895 4 H 0.151304 5 H 0.142107 6 C -0.107901 7 C -0.336404 8 H 0.142107 9 H 0.150895 10 H 0.151304 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034206 2 C 0.034206 6 C 0.034206 7 C -0.034206 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 N-N= 7.005224207653D+01 E-N=-1.132137128107D+02 KE=-1.310204866232D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.032893 -1.012119 2 O -0.953935 -0.926143 3 O -0.777988 -0.766074 4 O -0.717222 -0.705680 5 O -0.585253 -0.533350 6 O -0.578056 -0.533467 7 O -0.495998 -0.437110 8 O -0.482265 -0.473257 9 O -0.439270 -0.401643 10 O -0.433920 -0.427398 11 O -0.352010 -0.334784 12 V 0.009285 -0.244761 13 V 0.073268 -0.205388 14 V 0.160114 -0.167027 15 V 0.191792 -0.168175 16 V 0.209719 -0.212451 17 V 0.212621 -0.200502 18 V 0.218699 -0.133210 19 V 0.230521 -0.175685 20 V 0.234399 -0.191684 21 V 0.234614 -0.210842 22 V 0.239944 -0.186805 Total kinetic energy from orbitals=-1.310204866232D+01 1|1| IMPERIAL COLLEGE-CHWS-265|FOpt|RPM6|ZDO|C4H6|CJC415|23-Jan-2018|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gf print||Title Card Required||0,1|C,-1.8049768288,1.7038729092,-0.235635 6708|C,-0.4702085838,1.6916757993,-0.2356310804|H,-2.3866162795,2.6144 047077,-0.2356126259|H,-2.4157832014,0.8126406796,-0.2356623116|H,0.10 38701897,2.6221276436,-0.2356034494|C,0.3188771082,0.452699191,-0.2356 619735|C,1.653645349,0.440502016,-0.2356551698|H,-0.255201758,-0.47775 25934,-0.2356882319|H,2.2352847545,-0.4700298229,-0.2356749958|H,2.264 4517902,1.3317341899,-0.235627231||Version=EM64W-G09RevD.01|State=1-A| HF=0.045549|RMSD=5.249e-009|RMSF=7.744e-005|Dipole=0.,0.,0.0000018|PG= C01 [X(C4H6)]||@ ALL MEN WHO EXPLORE DEPLORE THAT FRUSTRATING HURDLE THE GIRDLE. -- COLIN FLETCHER Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 17:35:58 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise1\butadiene minimised.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.8049768288,1.7038729092,-0.2356356708 C,0,-0.4702085838,1.6916757993,-0.2356310804 H,0,-2.3866162795,2.6144047077,-0.2356126259 H,0,-2.4157832014,0.8126406796,-0.2356623116 H,0,0.1038701897,2.6221276436,-0.2356034494 C,0,0.3188771082,0.452699191,-0.2356619735 C,0,1.653645349,0.440502016,-0.2356551698 H,0,-0.255201758,-0.4777525934,-0.2356882319 H,0,2.2352847545,-0.4700298229,-0.2356749958 H,0,2.2644517902,1.3317341899,-0.235627231 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3348 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0805 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0805 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.0933 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.4689 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.3348 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.0933 calculate D2E/DX2 analytically ! ! R8 R(7,9) 1.0805 calculate D2E/DX2 analytically ! ! R9 R(7,10) 1.0805 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 123.0936 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.9013 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 113.0051 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 121.1506 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 123.016 calculate D2E/DX2 analytically ! ! A6 A(5,2,6) 115.8334 calculate D2E/DX2 analytically ! ! A7 A(2,6,7) 123.016 calculate D2E/DX2 analytically ! ! A8 A(2,6,8) 115.8334 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 121.1506 calculate D2E/DX2 analytically ! ! A10 A(6,7,9) 123.0936 calculate D2E/DX2 analytically ! ! A11 A(6,7,10) 123.9013 calculate D2E/DX2 analytically ! ! A12 A(9,7,10) 113.0051 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 0.0 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 180.0 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) -180.0 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) 0.0 calculate D2E/DX2 analytically ! ! D5 D(1,2,6,7) -179.9999 calculate D2E/DX2 analytically ! ! D6 D(1,2,6,8) -0.0001 calculate D2E/DX2 analytically ! ! D7 D(5,2,6,7) 0.0001 calculate D2E/DX2 analytically ! ! D8 D(5,2,6,8) 179.9999 calculate D2E/DX2 analytically ! ! D9 D(2,6,7,9) 179.9998 calculate D2E/DX2 analytically ! ! D10 D(2,6,7,10) 0.0 calculate D2E/DX2 analytically ! ! D11 D(8,6,7,9) 0.0 calculate D2E/DX2 analytically ! ! D12 D(8,6,7,10) -179.9998 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 -1.804977 1.703873 -0.235636 2 6 0 -0.470209 1.691676 -0.235631 3 1 0 -2.386616 2.614405 -0.235613 4 1 0 -2.415783 0.812641 -0.235662 5 1 0 0.103870 2.622128 -0.235603 6 6 0 0.318877 0.452699 -0.235662 7 6 0 1.653645 0.440502 -0.235655 8 1 0 -0.255202 -0.477753 -0.235688 9 1 0 2.235285 -0.470030 -0.235675 10 1 0 2.264452 1.331734 -0.235627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334824 0.000000 3 H 1.080450 2.126981 0.000000 4 H 1.080453 2.134939 1.802000 0.000000 5 H 2.118228 1.093301 2.490498 3.102079 0.000000 6 C 2.464993 1.468918 3.463043 2.758247 2.180057 7 C 3.682142 2.464993 4.587981 4.086409 2.676059 8 H 2.676059 2.180057 3.755578 2.516590 3.120607 9 H 4.587981 3.463043 5.556591 4.824694 3.755578 10 H 4.086409 2.758247 4.824695 4.708934 2.516591 6 7 8 9 10 6 C 0.000000 7 C 1.334824 0.000000 8 H 1.093301 2.118228 0.000000 9 H 2.126981 1.080450 2.490498 0.000000 10 H 2.134939 1.080453 3.102079 1.802000 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.838070 0.105083 -0.000010 2 6 0 -0.607679 -0.412500 -0.000015 3 1 0 -2.732837 -0.500528 -0.000033 4 1 0 -2.045830 1.165373 0.000017 5 1 0 -0.449178 -1.494251 -0.000042 6 6 0 0.607679 0.412500 0.000016 7 6 0 1.838070 -0.105083 0.000009 8 1 0 0.449178 1.494251 0.000042 9 1 0 2.732837 0.500528 0.000029 10 1 0 2.045830 -1.165373 -0.000019 --------------------------------------------------------------------- Rotational constants (GHZ): 41.8114329 4.4390722 4.0130150 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.473448705161 0.198577786957 -0.000019028873 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 -1.148346162983 -0.779512682782 -0.000027703359 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H3 Shell 3 S 6 bf 9 - 9 -5.164313535107 -0.945860685829 -0.000062577385 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H4 Shell 4 S 6 bf 10 - 10 -3.866058333132 2.202235670856 0.000031315004 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 H5 Shell 5 S 6 bf 11 - 11 -0.848824168352 -2.823725405390 -0.000079918397 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 1.148346147059 0.779512613211 0.000030676038 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 16 - 19 3.473448730708 -0.198577740413 0.000017818922 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 20 - 20 0.848823946907 2.823725301394 0.000080297388 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 5.164313512504 0.945860836166 0.000055284637 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 3.866058519448 -2.202235579034 -0.000034977617 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 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.0522420765 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= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cjc415\Desktop\Y3 labs\exercise1\butadiene minimised.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=887849. 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) = 0.455490498259E-01 A.U. after 2 cycles NFock= 1 Conv=0.59D-09 -V/T= 1.0035 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=4.90D-01 Max=4.81D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=6.06D-02 Max=3.48D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=1.10D-02 Max=4.79D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=1.10D-03 Max=6.05D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=9.14D-05 Max=4.20D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=1.05D-05 Max=5.48D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 29 RMS=8.48D-07 Max=5.48D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 6 RMS=9.07D-08 Max=4.17D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 0 RMS=8.46D-09 Max=3.88D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 36.56 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03289 -0.95394 -0.77799 -0.71722 -0.58525 Alpha occ. eigenvalues -- -0.57806 -0.49600 -0.48227 -0.43927 -0.43392 Alpha occ. eigenvalues -- -0.35201 Alpha virt. eigenvalues -- 0.00929 0.07327 0.16011 0.19179 0.20972 Alpha virt. eigenvalues -- 0.21262 0.21870 0.23052 0.23440 0.23461 Alpha virt. eigenvalues -- 0.23994 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03289 -0.95394 -0.77799 -0.71722 -0.58525 1 1 C 1S 0.35679 0.48811 0.39289 -0.17151 -0.07755 2 1PX 0.15034 0.08362 -0.21408 0.15172 0.47131 3 1PY -0.03957 -0.05532 0.02752 -0.23918 0.06045 4 1PZ 0.00000 0.00000 0.00000 -0.00001 0.00001 5 2 C 1S 0.51735 0.30204 -0.26648 0.31701 0.09941 6 1PX 0.01799 -0.26656 -0.28999 -0.00378 -0.21657 7 1PY 0.09292 0.03126 -0.02070 -0.32715 0.27725 8 1PZ 0.00000 0.00000 0.00000 -0.00001 0.00001 9 3 H 1S 0.11975 0.20644 0.27652 -0.08085 -0.32598 10 4 H 1S 0.13712 0.19008 0.22369 -0.24129 -0.06312 11 5 H 1S 0.19694 0.09843 -0.13043 0.34361 -0.15589 12 6 C 1S 0.51735 -0.30204 -0.26648 -0.31701 -0.09941 13 1PX -0.01799 -0.26656 0.28999 -0.00378 -0.21657 14 1PY -0.09292 0.03126 0.02070 -0.32715 0.27725 15 1PZ 0.00000 0.00000 0.00000 -0.00001 0.00001 16 7 C 1S 0.35679 -0.48811 0.39289 0.17151 0.07755 17 1PX -0.15034 0.08362 0.21408 0.15172 0.47131 18 1PY 0.03957 -0.05532 -0.02752 -0.23918 0.06044 19 1PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 20 8 H 1S 0.19694 -0.09843 -0.13043 -0.34361 0.15589 21 9 H 1S 0.11975 -0.20644 0.27652 0.08085 0.32598 22 10 H 1S 0.13712 -0.19008 0.22369 0.24129 0.06312 6 7 8 9 10 O O O O O Eigenvalues -- -0.57806 -0.49600 -0.48227 -0.43927 -0.43392 1 1 C 1S 0.03382 0.05954 -0.00314 0.00000 0.01466 2 1PX 0.00529 0.43044 0.05179 0.00000 -0.13384 3 1PY 0.43964 -0.05277 0.46825 -0.00001 -0.29171 4 1PZ 0.00001 0.00000 0.00001 0.44165 -0.00001 5 2 C 1S -0.03078 -0.03569 0.09402 0.00000 0.04297 6 1PX 0.26270 -0.38498 0.13582 0.00000 0.21271 7 1PY 0.30382 0.22338 -0.19559 -0.00001 0.39735 8 1PZ 0.00001 0.00000 0.00000 0.55222 0.00001 9 3 H 1S -0.14607 -0.21538 -0.23215 0.00000 0.23815 10 4 H 1S 0.29796 -0.07924 0.33708 0.00000 -0.22021 11 5 H 1S -0.18210 -0.23738 0.21212 0.00000 -0.29426 12 6 C 1S -0.03078 -0.03569 -0.09402 0.00000 0.04297 13 1PX -0.26270 0.38498 0.13582 0.00000 -0.21271 14 1PY -0.30382 -0.22338 -0.19559 -0.00001 -0.39735 15 1PZ -0.00001 0.00000 0.00000 0.55222 -0.00001 16 7 C 1S 0.03382 0.05954 0.00314 0.00000 0.01466 17 1PX -0.00529 -0.43044 0.05179 0.00000 0.13384 18 1PY -0.43964 0.05277 0.46825 -0.00001 0.29171 19 1PZ -0.00001 0.00000 0.00001 0.44165 0.00001 20 8 H 1S -0.18210 -0.23738 -0.21212 0.00000 -0.29426 21 9 H 1S -0.14607 -0.21538 0.23215 0.00000 0.23815 22 10 H 1S 0.29796 -0.07924 -0.33708 0.00000 -0.22021 11 12 13 14 15 O V V V V Eigenvalues -- -0.35201 0.00929 0.07327 0.16011 0.19179 1 1 C 1S 0.00000 0.00000 0.00000 -0.01015 -0.11782 2 1PX 0.00000 0.00000 0.00000 0.10068 -0.27108 3 1PY -0.00002 -0.00001 0.00001 0.09622 0.24188 4 1PZ 0.56546 0.55222 -0.42457 0.00000 0.00000 5 2 C 1S 0.00000 0.00000 0.00000 0.27106 0.00130 6 1PX 0.00000 0.00000 0.00000 0.46499 -0.32696 7 1PY -0.00001 0.00001 -0.00001 0.35171 0.28358 8 1PZ 0.42457 -0.44165 0.56546 0.00001 0.00001 9 3 H 1S 0.00000 0.00000 0.00000 0.22011 0.01324 10 4 H 1S 0.00000 0.00000 0.00000 -0.10865 -0.21050 11 5 H 1S 0.00000 0.00000 0.00000 0.08285 0.34975 12 6 C 1S 0.00000 0.00000 0.00000 -0.27106 -0.00130 13 1PX 0.00000 0.00000 0.00000 0.46499 -0.32696 14 1PY 0.00001 0.00001 0.00001 0.35171 0.28358 15 1PZ -0.42457 -0.44165 -0.56546 0.00001 0.00001 16 7 C 1S 0.00000 0.00000 0.00000 0.01015 0.11782 17 1PX 0.00000 0.00000 0.00000 0.10068 -0.27108 18 1PY 0.00002 -0.00001 -0.00001 0.09622 0.24188 19 1PZ -0.56546 0.55222 0.42457 0.00000 0.00001 20 8 H 1S 0.00000 0.00000 0.00000 -0.08285 -0.34975 21 9 H 1S 0.00000 0.00000 0.00000 -0.22011 -0.01324 22 10 H 1S 0.00000 0.00000 0.00000 0.10865 0.21050 16 17 18 19 20 V V V V V Eigenvalues -- 0.20972 0.21262 0.21870 0.23052 0.23440 1 1 C 1S -0.03475 -0.25550 0.01984 -0.11679 -0.29942 2 1PX -0.08100 -0.29876 0.47055 0.21151 0.01935 3 1PY -0.34269 0.00225 -0.08402 0.34595 0.24949 4 1PZ -0.00001 0.00000 0.00000 0.00001 0.00001 5 2 C 1S 0.13971 0.45545 -0.22916 -0.00243 0.28733 6 1PX 0.06965 -0.09883 0.29135 -0.14210 -0.18507 7 1PY -0.22011 -0.00101 -0.16483 -0.24371 -0.15574 8 1PZ -0.00001 0.00000 0.00000 -0.00001 -0.00001 9 3 H 1S -0.24172 -0.03567 0.29845 0.41091 0.34342 10 4 H 1S 0.37128 0.13545 0.12882 -0.19834 0.00350 11 5 H 1S -0.32512 -0.32959 -0.03005 -0.18482 -0.29784 12 6 C 1S 0.13971 -0.45545 -0.22916 0.00243 0.28733 13 1PX -0.06965 -0.09883 -0.29135 -0.14210 0.18507 14 1PY 0.22011 -0.00101 0.16483 -0.24371 0.15574 15 1PZ 0.00001 0.00000 0.00000 -0.00001 0.00000 16 7 C 1S -0.03475 0.25550 0.01984 0.11679 -0.29943 17 1PX 0.08100 -0.29876 -0.47055 0.21151 -0.01935 18 1PY 0.34269 0.00225 0.08402 0.34595 -0.24949 19 1PZ 0.00001 0.00000 0.00000 0.00001 -0.00001 20 8 H 1S -0.32512 0.32959 -0.03005 0.18482 -0.29784 21 9 H 1S -0.24172 0.03567 0.29845 -0.41091 0.34342 22 10 H 1S 0.37128 -0.13545 0.12882 0.19834 0.00350 21 22 V V Eigenvalues -- 0.23461 0.23994 1 1 C 1S -0.36524 -0.34954 2 1PX 0.16601 -0.00077 3 1PY -0.17137 -0.17256 4 1PZ 0.00000 0.00000 5 2 C 1S -0.09292 -0.05174 6 1PX -0.10252 -0.17068 7 1PY 0.11560 0.30163 8 1PZ 0.00000 0.00001 9 3 H 1S 0.26823 0.13900 10 4 H 1S 0.41743 0.36490 11 5 H 1S 0.17600 0.26979 12 6 C 1S 0.09292 -0.05174 13 1PX -0.10252 0.17068 14 1PY 0.11560 -0.30163 15 1PZ 0.00000 -0.00001 16 7 C 1S 0.36524 -0.34954 17 1PX 0.16601 0.00077 18 1PY -0.17137 0.17256 19 1PZ 0.00000 0.00000 20 8 H 1S -0.17600 0.26979 21 9 H 1S -0.26823 0.13900 22 10 H 1S -0.41743 0.36490 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12052 2 1PX -0.05709 1.05296 3 1PY 0.02402 0.03729 1.13333 4 1PZ 0.00000 0.00000 0.00000 1.02960 5 2 C 1S 0.32481 0.47725 -0.18898 0.00000 1.10636 6 1PX -0.46305 -0.49180 0.26245 0.00000 0.02182 7 1PY 0.20980 0.27299 0.00663 -0.00002 -0.06352 8 1PZ 0.00000 0.00000 -0.00002 0.96793 0.00000 9 3 H 1S 0.55546 -0.65443 -0.47989 -0.00002 -0.01366 10 4 H 1S 0.55389 -0.12666 0.80273 0.00002 0.00372 11 5 H 1S -0.01009 -0.01671 0.01839 0.00000 0.56235 12 6 C 1S -0.01541 -0.02305 -0.01898 0.00000 0.26456 13 1PX 0.01068 0.02021 0.00217 0.00000 -0.38370 14 1PY -0.00787 0.02109 0.00013 0.00000 -0.27686 15 1PZ 0.00000 0.00000 0.00000 0.00763 -0.00001 16 7 C 1S 0.02574 0.03059 -0.00743 0.00000 -0.01541 17 1PX -0.03059 -0.03364 0.01003 0.00000 0.02305 18 1PY 0.00743 0.01003 -0.00061 0.00001 0.01898 19 1PZ 0.00000 0.00000 0.00001 -0.24937 0.00000 20 8 H 1S -0.01224 -0.00820 0.00930 0.00000 -0.01006 21 9 H 1S -0.00709 -0.01177 0.00208 0.00000 0.05638 22 10 H 1S 0.00189 0.00535 -0.00214 0.00000 -0.02163 6 7 8 9 10 6 1PX 0.96659 7 1PY -0.01539 1.06454 8 1PZ 0.00000 0.00000 0.97040 9 3 H 1S 0.00302 -0.00905 0.00000 0.84911 10 4 H 1S 0.01846 -0.01022 0.00000 0.00088 0.84870 11 5 H 1S 0.11471 -0.79664 -0.00002 -0.02144 0.08864 12 6 C 1S 0.38370 0.27686 0.00001 0.05638 -0.02163 13 1PX -0.42094 -0.35943 -0.00001 -0.06564 0.02031 14 1PY -0.35943 -0.17205 -0.00001 -0.03922 0.01603 15 1PZ -0.00001 -0.00001 0.24937 0.00000 0.00000 16 7 C 1S -0.01068 0.00787 0.00000 -0.00709 0.00189 17 1PX 0.02021 0.02109 0.00000 0.01177 -0.00535 18 1PY 0.00217 0.00013 0.00000 -0.00208 0.00214 19 1PZ 0.00000 0.00000 0.00763 0.00000 0.00000 20 8 H 1S -0.02542 -0.02047 0.00000 0.00210 0.02008 21 9 H 1S 0.06564 0.03922 0.00000 0.01188 -0.00339 22 10 H 1S -0.02031 -0.01603 0.00000 -0.00339 0.00089 11 12 13 14 15 11 5 H 1S 0.85789 12 6 C 1S -0.01006 1.10636 13 1PX 0.02542 -0.02182 0.96659 14 1PY 0.02047 0.06352 -0.01539 1.06454 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97040 16 7 C 1S -0.01224 0.32481 0.46305 -0.20980 0.00000 17 1PX 0.00820 -0.47725 -0.49180 0.27299 0.00000 18 1PY -0.00930 0.18898 0.26245 0.00663 -0.00002 19 1PZ 0.00000 0.00000 0.00000 -0.00002 0.96793 20 8 H 1S 0.06970 0.56235 -0.11471 0.79664 0.00002 21 9 H 1S 0.00210 -0.01366 -0.00302 0.00905 0.00000 22 10 H 1S 0.02008 0.00372 -0.01846 0.01022 0.00000 16 17 18 19 20 16 7 C 1S 1.12052 17 1PX 0.05709 1.05296 18 1PY -0.02402 0.03729 1.13333 19 1PZ 0.00000 0.00000 0.00000 1.02960 20 8 H 1S -0.01009 0.01671 -0.01839 0.00000 0.85789 21 9 H 1S 0.55546 0.65443 0.47989 0.00002 -0.02144 22 10 H 1S 0.55389 0.12666 -0.80273 -0.00002 0.08864 21 22 21 9 H 1S 0.84911 22 10 H 1S 0.00088 0.84870 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12052 2 1PX 0.00000 1.05296 3 1PY 0.00000 0.00000 1.13333 4 1PZ 0.00000 0.00000 0.00000 1.02960 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10636 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.96659 7 1PY 0.00000 1.06454 8 1PZ 0.00000 0.00000 0.97040 9 3 H 1S 0.00000 0.00000 0.00000 0.84911 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.84870 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85789 12 6 C 1S 0.00000 1.10636 13 1PX 0.00000 0.00000 0.96659 14 1PY 0.00000 0.00000 0.00000 1.06454 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97040 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.12052 17 1PX 0.00000 1.05296 18 1PY 0.00000 0.00000 1.13333 19 1PZ 0.00000 0.00000 0.00000 1.02960 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85789 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.84911 22 10 H 1S 0.00000 0.84870 Gross orbital populations: 1 1 1 C 1S 1.12052 2 1PX 1.05296 3 1PY 1.13333 4 1PZ 1.02960 5 2 C 1S 1.10636 6 1PX 0.96659 7 1PY 1.06454 8 1PZ 0.97040 9 3 H 1S 0.84911 10 4 H 1S 0.84870 11 5 H 1S 0.85789 12 6 C 1S 1.10636 13 1PX 0.96659 14 1PY 1.06454 15 1PZ 0.97040 16 7 C 1S 1.12052 17 1PX 1.05296 18 1PY 1.13333 19 1PZ 1.02960 20 8 H 1S 0.85789 21 9 H 1S 0.84911 22 10 H 1S 0.84870 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.336404 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.107901 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.849105 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.848696 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.857893 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.107901 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 4.336404 0.000000 0.000000 0.000000 8 H 0.000000 0.857893 0.000000 0.000000 9 H 0.000000 0.000000 0.849105 0.000000 10 H 0.000000 0.000000 0.000000 0.848696 Mulliken charges: 1 1 C -0.336404 2 C -0.107901 3 H 0.150895 4 H 0.151304 5 H 0.142107 6 C -0.107901 7 C -0.336404 8 H 0.142107 9 H 0.150895 10 H 0.151304 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034206 2 C 0.034206 6 C 0.034206 7 C -0.034206 APT charges: 1 1 C -0.450682 2 C -0.071106 3 H 0.197408 4 H 0.188733 5 H 0.135654 6 C -0.071106 7 C -0.450682 8 H 0.135654 9 H 0.197408 10 H 0.188733 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.064541 2 C 0.064547 6 C 0.064547 7 C -0.064541 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 N-N= 7.005224207653D+01 E-N=-1.132137128092D+02 KE=-1.310204866304D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.032893 -1.012119 2 O -0.953935 -0.926143 3 O -0.777988 -0.766074 4 O -0.717222 -0.705680 5 O -0.585253 -0.533350 6 O -0.578056 -0.533467 7 O -0.495998 -0.437110 8 O -0.482265 -0.473257 9 O -0.439270 -0.401643 10 O -0.433920 -0.427398 11 O -0.352010 -0.334784 12 V 0.009285 -0.244761 13 V 0.073268 -0.205388 14 V 0.160114 -0.167027 15 V 0.191792 -0.168175 16 V 0.209719 -0.212451 17 V 0.212621 -0.200502 18 V 0.218699 -0.133210 19 V 0.230521 -0.175685 20 V 0.234399 -0.191684 21 V 0.234614 -0.210842 22 V 0.239944 -0.186805 Total kinetic energy from orbitals=-1.310204866304D+01 Exact polarizability: 75.806 -13.250 27.032 0.000 0.000 6.841 Approx polarizability: 48.580 -9.946 19.199 0.000 0.000 4.295 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 --- -16.4461 -4.1444 -0.0181 -0.0022 -0.0008 4.1881 Low frequencies --- 52.2751 311.6665 482.6843 Diagonal vibrational polarizability: 1.9470652 1.7849421 6.2558501 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 -- 52.2751 311.6665 482.6843 Red. masses -- 2.2563 2.2602 1.1106 Frc consts -- 0.0036 0.1294 0.1524 IR Inten -- 0.0129 1.7361 7.4672 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.16 0.06 0.14 0.00 0.00 0.00 0.03 2 6 0.00 0.00 -0.18 -0.06 -0.17 0.00 0.00 0.00 -0.06 3 1 0.00 0.00 0.18 -0.12 0.42 0.00 0.00 0.00 0.53 4 1 0.00 0.00 0.45 0.37 0.20 0.00 0.00 0.00 -0.40 5 1 0.00 0.00 -0.46 -0.20 -0.18 0.00 0.00 0.00 0.22 6 6 0.00 0.00 -0.18 -0.06 -0.17 0.00 0.00 0.00 -0.06 7 6 0.00 0.00 0.16 0.06 0.14 0.00 0.00 0.00 0.03 8 1 0.00 0.00 -0.46 -0.20 -0.18 0.00 0.00 0.00 0.22 9 1 0.00 0.00 0.18 -0.12 0.42 0.00 0.00 0.00 0.53 10 1 0.00 0.00 0.45 0.37 0.20 0.00 0.00 0.00 -0.40 4 5 6 A A A Frequencies -- 500.7491 685.6130 915.0617 Red. masses -- 2.9522 1.3002 1.5794 Frc consts -- 0.4361 0.3601 0.7792 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.02 0.00 0.00 0.00 -0.01 0.11 0.07 0.00 2 6 0.12 -0.16 0.00 0.00 0.00 0.11 0.07 0.06 0.00 3 1 0.06 0.27 0.00 0.00 0.00 -0.56 0.40 -0.41 0.00 4 1 0.52 0.09 0.00 0.00 0.00 0.41 -0.37 -0.06 0.00 5 1 0.21 -0.13 0.00 0.00 0.00 0.12 -0.02 0.03 0.00 6 6 -0.12 0.16 0.00 0.00 0.00 -0.11 -0.07 -0.06 0.00 7 6 -0.22 -0.02 0.00 0.00 0.00 0.01 -0.11 -0.07 0.00 8 1 -0.21 0.13 0.00 0.00 0.00 -0.12 0.02 -0.03 0.00 9 1 -0.06 -0.27 0.00 0.00 0.00 0.56 -0.40 0.41 0.00 10 1 -0.52 -0.09 0.00 0.00 0.00 -0.41 0.37 0.06 0.00 7 8 9 A A A Frequencies -- 943.1849 981.0987 981.2489 Red. masses -- 1.1714 1.2761 1.4185 Frc consts -- 0.6140 0.7237 0.8047 IR Inten -- 30.8887 33.8577 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.04 0.09 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.08 -0.01 -0.05 0.00 0.00 0.00 0.14 3 1 0.00 0.00 0.23 0.29 -0.35 0.00 0.00 0.00 0.03 4 1 0.00 0.00 -0.22 -0.44 -0.05 0.00 0.00 0.00 -0.24 5 1 0.00 0.00 -0.63 -0.28 -0.08 0.00 0.00 0.00 -0.65 6 6 0.00 0.00 0.08 -0.01 -0.05 0.00 0.00 0.00 -0.14 7 6 0.00 0.00 -0.03 0.04 0.09 0.00 0.00 0.00 0.01 8 1 0.00 0.00 -0.63 -0.28 -0.08 0.00 0.00 0.00 0.65 9 1 0.00 0.00 0.23 0.29 -0.35 0.00 0.00 0.00 -0.03 10 1 0.00 0.00 -0.22 -0.44 -0.05 0.00 0.00 0.00 0.24 10 11 12 A A A Frequencies -- 1044.2432 1047.1203 1238.5316 Red. masses -- 1.3718 1.3140 2.7060 Frc consts -- 0.8814 0.8488 2.4456 IR Inten -- 0.0000 176.4845 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.12 0.00 0.00 0.12 0.01 -0.08 0.00 2 6 0.00 0.00 0.04 0.00 0.00 -0.03 0.10 0.25 0.00 3 1 0.00 0.00 0.49 0.00 0.00 -0.46 0.01 0.00 0.00 4 1 0.00 0.00 0.50 0.00 0.00 -0.51 0.53 0.06 0.00 5 1 0.00 0.00 -0.02 0.00 0.00 -0.09 0.29 0.23 0.00 6 6 0.00 0.00 -0.04 0.00 0.00 -0.03 -0.10 -0.25 0.00 7 6 0.00 0.00 0.12 0.00 0.00 0.12 -0.01 0.08 0.00 8 1 0.00 0.00 0.02 0.00 0.00 -0.09 -0.29 -0.23 0.00 9 1 0.00 0.00 -0.49 0.00 0.00 -0.46 -0.01 0.00 0.00 10 1 0.00 0.00 -0.50 0.00 0.00 -0.51 -0.53 -0.06 0.00 13 14 15 A A A Frequencies -- 1277.3565 1282.8548 1329.2940 Red. masses -- 1.0570 1.1929 1.0531 Frc consts -- 1.0162 1.1566 1.0964 IR Inten -- 0.0000 2.6825 29.5266 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.00 -0.01 0.06 0.00 -0.03 0.01 0.00 2 6 -0.01 -0.01 0.00 -0.05 -0.05 0.00 -0.03 0.02 0.00 3 1 -0.07 0.11 0.00 0.08 -0.11 0.00 0.26 -0.41 0.00 4 1 -0.23 0.00 0.00 -0.10 0.03 0.00 0.50 0.11 0.00 5 1 0.65 0.10 0.00 0.68 0.06 0.00 -0.06 0.01 0.00 6 6 0.01 0.01 0.00 -0.05 -0.05 0.00 -0.03 0.02 0.00 7 6 0.02 -0.04 0.00 -0.01 0.06 0.00 -0.03 0.01 0.00 8 1 -0.65 -0.10 0.00 0.68 0.06 0.00 -0.06 0.01 0.00 9 1 0.07 -0.11 0.00 0.08 -0.11 0.00 0.26 -0.41 0.00 10 1 0.23 0.00 0.00 -0.10 0.03 0.00 0.50 0.11 0.00 16 17 18 A A A Frequencies -- 1352.0675 1765.4443 1785.2928 Red. masses -- 1.2855 8.7590 9.1939 Frc consts -- 1.3846 16.0847 17.2652 IR Inten -- 0.0000 5.9189 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 0.00 -0.39 0.15 0.00 0.34 -0.15 0.00 2 6 -0.07 -0.05 0.00 0.40 -0.14 0.00 -0.48 0.10 0.00 3 1 0.27 -0.45 0.00 -0.18 -0.16 0.00 0.14 0.11 0.00 4 1 0.41 0.13 0.00 0.01 0.23 0.00 0.00 -0.22 0.00 5 1 0.17 0.00 0.00 0.02 -0.19 0.00 0.09 0.20 0.00 6 6 0.07 0.05 0.00 0.40 -0.14 0.00 0.48 -0.10 0.00 7 6 0.06 -0.04 0.00 -0.39 0.15 0.00 -0.34 0.15 0.00 8 1 -0.17 0.00 0.00 0.02 -0.19 0.00 -0.09 -0.20 0.00 9 1 -0.27 0.45 0.00 -0.18 -0.16 0.00 -0.14 -0.11 0.00 10 1 -0.41 -0.13 0.00 0.01 0.23 0.00 0.00 0.22 0.00 19 20 21 A A A Frequencies -- 2721.6147 2723.5862 2742.7070 Red. masses -- 1.0767 1.0866 1.0823 Frc consts -- 4.6990 4.7489 4.7970 IR Inten -- 0.0000 60.9876 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.00 0.02 0.05 0.00 -0.01 -0.04 0.00 2 6 -0.01 0.03 0.00 0.01 -0.02 0.00 0.01 -0.04 0.00 3 1 0.33 0.20 0.00 -0.38 -0.22 0.00 0.26 0.15 0.00 4 1 -0.10 0.39 0.00 0.12 -0.45 0.00 -0.08 0.28 0.00 5 1 0.06 -0.43 0.00 -0.04 0.28 0.00 -0.09 0.56 0.00 6 6 0.01 -0.03 0.00 0.01 -0.02 0.00 -0.01 0.04 0.00 7 6 0.02 0.04 0.00 0.02 0.05 0.00 0.01 0.04 0.00 8 1 -0.06 0.43 0.00 -0.04 0.28 0.00 0.09 -0.56 0.00 9 1 -0.33 -0.20 0.00 -0.38 -0.22 0.00 -0.26 -0.15 0.00 10 1 0.10 -0.39 0.00 0.12 -0.45 0.00 0.08 -0.28 0.00 22 23 24 A A A Frequencies -- 2760.7814 2786.1634 2791.3683 Red. masses -- 1.0859 1.0556 1.0546 Frc consts -- 4.8763 4.8281 4.8413 IR Inten -- 135.2533 306.0467 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.00 -0.04 0.02 0.00 0.04 -0.02 0.00 2 6 0.01 -0.05 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 1 0.22 0.14 0.00 0.40 0.27 0.00 -0.42 -0.28 0.00 4 1 -0.04 0.12 0.00 0.10 -0.50 0.00 -0.09 0.49 0.00 5 1 -0.09 0.64 0.00 0.02 -0.09 0.00 0.00 0.01 0.00 6 6 0.01 -0.05 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 6 -0.02 -0.02 0.00 -0.04 0.02 0.00 -0.04 0.02 0.00 8 1 -0.09 0.64 0.00 0.02 -0.09 0.00 0.00 -0.01 0.00 9 1 0.22 0.14 0.00 0.40 0.27 0.00 0.42 0.28 0.00 10 1 -0.04 0.12 0.00 0.10 -0.50 0.00 0.09 -0.49 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 43.16382 406.55820 449.72202 X 0.99998 -0.00673 -0.00001 Y 0.00673 0.99998 -0.00003 Z 0.00001 0.00003 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 2.00663 0.21304 0.19259 Rotational constants (GHZ): 41.81143 4.43907 4.01301 Zero-point vibrational energy 206367.8 (Joules/Mol) 49.32310 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 75.21 448.42 694.47 720.47 986.44 (Kelvin) 1316.57 1357.03 1411.58 1411.80 1502.43 1506.57 1781.97 1837.83 1845.74 1912.56 1945.32 2540.08 2568.63 3915.79 3918.63 3946.14 3972.14 4008.66 4016.15 Zero-point correction= 0.078601 (Hartree/Particle) Thermal correction to Energy= 0.083548 Thermal correction to Enthalpy= 0.084492 Thermal correction to Gibbs Free Energy= 0.051239 Sum of electronic and zero-point Energies= 0.124150 Sum of electronic and thermal Energies= 0.129097 Sum of electronic and thermal Enthalpies= 0.130041 Sum of electronic and thermal Free Energies= 0.096788 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.427 16.178 69.987 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.583 Vibrational 50.650 10.217 8.520 Vibration 1 0.596 1.977 4.729 Vibration 2 0.700 1.651 1.353 Vibration 3 0.839 1.288 0.703 Vibration 4 0.856 1.248 0.656 Q Log10(Q) Ln(Q) Total Bot 0.270265D-23 -23.568210 -54.267809 Total V=0 0.385326D+13 12.585828 28.979939 Vib (Bot) 0.544175D-35 -35.264262 -81.198963 Vib (Bot) 1 0.395363D+01 0.596996 1.374635 Vib (Bot) 2 0.606128D+00 -0.217436 -0.500664 Vib (Bot) 3 0.345694D+00 -0.461308 -1.062201 Vib (Bot) 4 0.327996D+00 -0.484131 -1.114753 Vib (V=0) 0.775847D+01 0.889776 2.048785 Vib (V=0) 1 0.448512D+01 0.651775 1.500766 Vib (V=0) 2 0.128574D+01 0.109154 0.251336 Vib (V=0) 3 0.110787D+01 0.044488 0.102438 Vib (V=0) 4 0.109798D+01 0.040595 0.093473 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.318009D+05 4.502440 10.367251 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000136947 0.000032406 0.000000022 2 6 -0.000179388 -0.000153514 -0.000000100 3 1 -0.000021189 0.000055916 -0.000000004 4 1 -0.000026935 -0.000065075 -0.000000010 5 1 0.000056282 0.000051945 -0.000000003 6 6 0.000179384 0.000153522 0.000000234 7 6 -0.000136945 -0.000032413 0.000000135 8 1 -0.000056276 -0.000051951 -0.000000112 9 1 0.000021186 -0.000055913 -0.000000089 10 1 0.000026934 0.000065079 -0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179388 RMS 0.000077440 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000088609 RMS 0.000041191 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 --- 0.00061 0.01871 0.02066 0.02582 0.02748 Eigenvalues --- 0.04620 0.04720 0.08593 0.08597 0.10537 Eigenvalues --- 0.10693 0.11287 0.11421 0.14124 0.14607 Eigenvalues --- 0.26868 0.26907 0.27650 0.27682 0.28128 Eigenvalues --- 0.28176 0.42928 0.77433 0.78512 Angle between quadratic step and forces= 28.05 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017915 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52245 -0.00009 0.00000 -0.00017 -0.00017 2.52229 R2 2.04175 0.00006 0.00000 0.00021 0.00021 2.04196 R3 2.04176 0.00007 0.00000 0.00026 0.00026 2.04202 R4 2.06604 0.00007 0.00000 0.00037 0.00037 2.06641 R5 2.77585 -0.00005 0.00000 -0.00015 -0.00015 2.77570 R6 2.52245 -0.00009 0.00000 -0.00017 -0.00017 2.52229 R7 2.06604 0.00007 0.00000 0.00037 0.00037 2.06641 R8 2.04175 0.00006 0.00000 0.00021 0.00021 2.04196 R9 2.04176 0.00007 0.00000 0.00026 0.00026 2.04202 A1 2.14839 -0.00001 0.00000 -0.00006 -0.00006 2.14833 A2 2.16248 -0.00001 0.00000 -0.00011 -0.00011 2.16238 A3 1.97231 0.00002 0.00000 0.00016 0.00016 1.97247 A4 2.11448 0.00000 0.00000 -0.00005 -0.00005 2.11443 A5 2.14703 0.00005 0.00000 0.00044 0.00044 2.14748 A6 2.02167 -0.00005 0.00000 -0.00040 -0.00040 2.02128 A7 2.14703 0.00005 0.00000 0.00044 0.00044 2.14748 A8 2.02167 -0.00005 0.00000 -0.00040 -0.00040 2.02128 A9 2.11448 0.00000 0.00000 -0.00005 -0.00005 2.11443 A10 2.14839 -0.00001 0.00000 -0.00006 -0.00006 2.14833 A11 2.16248 -0.00001 0.00000 -0.00011 -0.00011 2.16238 A12 1.97231 0.00002 0.00000 0.00016 0.00016 1.97247 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.000361 0.001800 YES RMS Displacement 0.000179 0.001200 YES Predicted change in Energy=-1.219185D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3348 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0805 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.0805 -DE/DX = 0.0001 ! ! R4 R(2,5) 1.0933 -DE/DX = 0.0001 ! ! R5 R(2,6) 1.4689 -DE/DX = 0.0 ! ! R6 R(6,7) 1.3348 -DE/DX = -0.0001 ! ! R7 R(6,8) 1.0933 -DE/DX = 0.0001 ! ! R8 R(7,9) 1.0805 -DE/DX = 0.0001 ! ! R9 R(7,10) 1.0805 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 123.0936 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.9013 -DE/DX = 0.0 ! ! A3 A(3,1,4) 113.0051 -DE/DX = 0.0 ! ! A4 A(1,2,5) 121.1506 -DE/DX = 0.0 ! ! A5 A(1,2,6) 123.016 -DE/DX = 0.0001 ! ! A6 A(5,2,6) 115.8334 -DE/DX = 0.0 ! ! A7 A(2,6,7) 123.016 -DE/DX = 0.0001 ! ! A8 A(2,6,8) 115.8334 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.1506 -DE/DX = 0.0 ! ! A10 A(6,7,9) 123.0936 -DE/DX = 0.0 ! ! A11 A(6,7,10) 123.9013 -DE/DX = 0.0 ! ! A12 A(9,7,10) 113.0051 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 0.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 180.0 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -180.0 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 0.0 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) -179.9999 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) -0.0001 -DE/DX = 0.0 ! ! D7 D(5,2,6,7) 0.0001 -DE/DX = 0.0 ! ! D8 D(5,2,6,8) -180.0001 -DE/DX = 0.0 ! ! D9 D(2,6,7,9) 179.9998 -DE/DX = 0.0 ! ! D10 D(2,6,7,10) 0.0 -DE/DX = 0.0 ! ! D11 D(8,6,7,9) 0.0 -DE/DX = 0.0 ! ! D12 D(8,6,7,10) -179.9998 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-265|Freq|RPM6|ZDO|C4H6|CJC415|23-Jan-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-1.8049768288,1.7038729092,-0.2356356708|C,-0.47 02085838,1.6916757993,-0.2356310804|H,-2.3866162795,2.6144047077,-0.23 56126259|H,-2.4157832014,0.8126406796,-0.2356623116|H,0.1038701897,2.6 221276436,-0.2356034494|C,0.3188771082,0.452699191,-0.2356619735|C,1.6 53645349,0.440502016,-0.2356551698|H,-0.255201758,-0.4777525934,-0.235 6882319|H,2.2352847545,-0.4700298229,-0.2356749958|H,2.2644517902,1.33 17341899,-0.235627231||Version=EM64W-G09RevD.01|State=1-A|HF=0.045549| RMSD=5.873e-010|RMSF=7.744e-005|ZeroPoint=0.0786014|Thermal=0.0835477| Dipole=0.,0.,0.0000018|DipoleDeriv=-0.4943238,0.0613455,0.0000013,0.08 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File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 23 17:36:01 2018.