Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2180. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 06-Mar-2018 ****************************************** %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 0.73424 0.57941 -0.00002 C -0.68893 0.61146 -0.36058 C 1.50556 -0.51069 0.00002 C -1.41263 -0.44492 0.73938 H 1.15407 -1.49634 0.27014 H -2.45978 -0.38007 0.99725 H -1.01706 -1.44742 0.82014 H 2.55088 -0.49303 -0.2724 H -1.18627 1.55781 -0.31615 H 1.19005 1.50432 0.28579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4685 estimate D2E/DX2 ! ! R2 R(1,3) 1.3354 estimate D2E/DX2 ! ! R3 R(1,10) 1.07 estimate D2E/DX2 ! ! R4 R(2,4) 1.6881 estimate D2E/DX2 ! ! R5 R(2,9) 1.07 estimate D2E/DX2 ! ! R6 R(3,5) 1.0807 estimate D2E/DX2 ! ! R7 R(3,8) 1.0804 estimate D2E/DX2 ! ! R8 R(4,6) 1.0804 estimate D2E/DX2 ! ! R9 R(4,7) 1.0807 estimate D2E/DX2 ! ! A1 A(2,1,3) 125.2818 estimate D2E/DX2 ! ! A2 A(2,1,10) 117.3591 estimate D2E/DX2 ! ! A3 A(3,1,10) 117.3591 estimate D2E/DX2 ! ! A4 A(1,2,4) 103.9947 estimate D2E/DX2 ! ! A5 A(1,2,9) 117.3591 estimate D2E/DX2 ! ! A6 A(4,2,9) 109.0958 estimate D2E/DX2 ! ! A7 A(1,3,5) 123.8244 estimate D2E/DX2 ! ! A8 A(1,3,8) 123.0591 estimate D2E/DX2 ! ! A9 A(5,3,8) 113.1165 estimate D2E/DX2 ! ! A10 A(2,4,6) 122.2418 estimate D2E/DX2 ! ! A11 A(2,4,7) 118.1807 estimate D2E/DX2 ! ! A12 A(6,4,7) 113.1165 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 59.4242 estimate D2E/DX2 ! ! D2 D(3,1,2,9) 179.9937 estimate D2E/DX2 ! ! D3 D(10,1,2,4) -120.5758 estimate D2E/DX2 ! ! D4 D(10,1,2,9) -0.0063 estimate D2E/DX2 ! ! D5 D(2,1,3,5) -35.012 estimate D2E/DX2 ! ! D6 D(2,1,3,8) 144.9861 estimate D2E/DX2 ! ! D7 D(10,1,3,5) 144.988 estimate D2E/DX2 ! ! D8 D(10,1,3,8) -35.0139 estimate D2E/DX2 ! ! D9 D(1,2,4,6) 156.5684 estimate D2E/DX2 ! ! D10 D(1,2,4,7) -53.6024 estimate D2E/DX2 ! ! D11 D(9,2,4,6) 30.5895 estimate D2E/DX2 ! ! D12 D(9,2,4,7) -179.5814 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 0.734241 0.579410 -0.000017 2 6 0 -0.688929 0.611460 -0.360582 3 6 0 1.505558 -0.510692 0.000019 4 6 0 -1.412630 -0.444917 0.739384 5 1 0 1.154075 -1.496341 0.270144 6 1 0 -2.459775 -0.380072 0.997252 7 1 0 -1.017057 -1.447421 0.820136 8 1 0 2.550875 -0.493031 -0.272403 9 1 0 -1.186267 1.557812 -0.316153 10 1 0 1.190053 1.504316 0.285790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468485 0.000000 3 C 1.335385 2.490990 0.000000 4 C 2.490987 1.688076 3.011114 0.000000 5 H 2.134945 2.870071 1.080746 2.813121 0.000000 6 H 3.480932 2.441873 4.090893 1.080377 3.851578 7 H 2.801382 2.395987 2.813119 1.080746 2.240245 8 H 2.127083 3.424034 1.080377 4.090893 1.803342 9 H 2.178431 1.070000 3.409486 2.275153 3.892145 10 H 1.070000 2.178431 2.059482 3.283171 3.000913 6 7 8 9 10 6 H 0.000000 7 H 1.803342 0.000000 8 H 5.170242 3.851577 0.000000 9 H 2.665004 3.217329 4.263109 0.000000 10 H 4.168733 3.724192 2.480486 2.451957 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 0.702531 0.537020 0.188656 2 6 0 -0.639180 0.758925 -0.365437 3 6 0 1.480267 -0.516655 -0.072396 4 6 0 -1.521727 -0.583848 0.151935 5 1 0 1.104114 -1.517144 -0.232218 6 1 0 -2.598352 -0.566790 0.240258 7 1 0 -1.129354 -1.567116 -0.065409 8 1 0 2.556220 -0.451391 -0.145059 9 1 0 -1.152152 1.650130 -0.069610 10 1 0 1.088170 1.279662 0.855488 --------------------------------------------------------------------- Rotational constants (GHZ): 16.5141320 5.8417516 4.5621673 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.327591565551 1.014820172843 0.356507414234 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 -1.207874354421 1.434160034007 -0.690575699261 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 2.797299938783 -0.976337016218 -0.136807816660 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -2.875646697208 -1.103312129135 0.287116011284 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 2.086472207268 -2.866986495238 -0.438827959603 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 H6 Shell 6 S 6 bf 18 - 18 -4.910173783474 -1.071077993754 0.454020885888 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 -2.134168946059 -2.961420703166 -0.123605260087 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 4.830556288588 -0.853004455080 -0.274122513108 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 -2.177251031039 3.118292866491 -0.131542961792 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 2.056342548481 2.418210411769 1.616638351122 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 69.6296251387 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=887893. 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) = 0.184242393208 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 1.0143 ********************************************************************** 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 -- -1.00912 -0.87744 -0.80045 -0.67865 -0.59908 Alpha occ. eigenvalues -- -0.52375 -0.49495 -0.47599 -0.46422 -0.37032 Alpha occ. eigenvalues -- -0.31495 Alpha virt. eigenvalues -- -0.02617 0.04081 0.12885 0.17476 0.20198 Alpha virt. eigenvalues -- 0.21696 0.22169 0.22431 0.23236 0.23668 Alpha virt. eigenvalues -- 0.24490 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.00912 -0.87744 -0.80045 -0.67865 -0.59908 1 1 C 1S 0.60641 -0.05934 -0.25930 -0.32031 -0.05478 2 1PX 0.01483 -0.28732 0.15651 -0.18360 0.26902 3 1PY -0.10037 0.14041 -0.21646 -0.12995 0.29051 4 1PZ -0.04142 -0.01759 -0.01516 -0.16927 0.22158 5 2 C 1S 0.35475 0.46193 -0.26977 0.36819 0.00732 6 1PX 0.12899 -0.09439 -0.16181 -0.16509 -0.27267 7 1PY -0.05061 -0.02818 -0.17248 0.11428 0.30818 8 1PZ 0.08367 0.08174 -0.05671 -0.02062 0.02111 9 3 C 1S 0.48933 -0.40203 0.29406 0.25452 0.05741 10 1PX -0.11845 -0.04472 0.06787 0.12106 0.43224 11 1PY 0.13885 -0.03472 -0.13424 -0.33114 0.08055 12 1PZ 0.03431 -0.01722 -0.02301 -0.11771 0.05134 13 4 C 1S 0.18304 0.50578 0.50617 -0.16832 0.03874 14 1PX 0.06732 0.00569 -0.09960 0.10684 -0.28942 15 1PY 0.04143 0.05717 -0.15640 0.20258 0.10065 16 1PZ -0.01775 -0.03861 -0.01602 -0.04409 0.05594 17 5 H 1S 0.18763 -0.15283 0.20692 0.28957 -0.12398 18 6 H 1S 0.05830 0.24488 0.30264 -0.15123 0.21905 19 7 H 1S 0.09320 0.21879 0.31725 -0.15645 -0.12848 20 8 H 1S 0.17600 -0.20957 0.17220 0.19485 0.31014 21 9 H 1S 0.13407 0.24934 -0.17644 0.29697 0.27663 22 10 H 1S 0.24077 -0.03346 -0.18153 -0.31435 0.26639 6 7 8 9 10 O O O O O Eigenvalues -- -0.52375 -0.49495 -0.47599 -0.46422 -0.37032 1 1 C 1S 0.00600 -0.07185 0.05145 -0.01162 0.00203 2 1PX -0.21329 0.14091 -0.25358 0.15027 -0.34150 3 1PY 0.41385 -0.09159 0.13401 -0.07725 -0.35232 4 1PZ 0.16104 -0.11550 -0.43529 -0.25983 0.24325 5 2 C 1S -0.04716 0.11688 0.05285 0.01209 -0.08169 6 1PX 0.23035 -0.13846 0.45224 0.05944 0.17560 7 1PY 0.06391 -0.15796 -0.07988 0.53511 0.16858 8 1PZ 0.06875 -0.08484 -0.08256 -0.16923 0.40843 9 3 C 1S -0.03001 -0.01607 -0.00259 0.03002 0.02719 10 1PX 0.25200 0.33113 0.31392 -0.18750 0.13892 11 1PY -0.39187 0.41465 0.12601 0.15398 0.06124 12 1PZ -0.06595 0.01767 -0.26435 -0.11291 0.44585 13 4 C 1S -0.00876 0.05490 -0.02064 -0.11546 -0.01496 14 1PX 0.25572 0.45831 -0.30308 -0.12774 -0.01412 15 1PY -0.36916 -0.07720 -0.01082 -0.52512 -0.12584 16 1PZ -0.00491 -0.15842 0.04039 0.00859 0.34798 17 5 H 1S 0.20865 -0.36103 -0.14738 -0.01540 -0.16160 18 6 H 1S -0.20326 -0.33204 0.23022 0.01520 0.02890 19 7 H 1S 0.31609 0.21873 -0.11783 0.26961 0.02230 20 8 H 1S 0.15438 0.24899 0.25240 -0.11994 0.13867 21 9 H 1S -0.06141 0.00125 -0.21013 0.31929 0.08551 22 10 H 1S 0.23815 -0.10751 -0.17402 -0.13291 -0.23112 11 12 13 14 15 O V V V V Eigenvalues -- -0.31495 -0.02617 0.04081 0.12885 0.17476 1 1 C 1S -0.00603 -0.04756 -0.00555 -0.02996 -0.29363 2 1PX 0.13387 0.14980 0.24666 -0.01656 0.52784 3 1PY 0.12478 0.08412 0.31280 -0.07413 -0.12722 4 1PZ -0.22332 -0.11011 -0.52287 0.19327 0.22389 5 2 C 1S -0.20154 0.17483 -0.10805 -0.21608 0.35709 6 1PX -0.08759 0.08380 0.09545 0.41130 0.50173 7 1PY 0.06891 -0.00483 0.07940 0.51622 -0.15415 8 1PZ 0.48567 -0.55098 0.30241 -0.21389 0.23044 9 3 C 1S 0.01010 -0.01279 0.01508 0.01656 0.00466 10 1PX -0.06758 0.01318 0.01033 -0.01844 0.15035 11 1PY 0.09626 -0.08761 -0.11142 0.03353 -0.00374 12 1PZ -0.47906 0.30831 0.57932 -0.10198 -0.08150 13 4 C 1S 0.14652 0.10915 0.08041 0.33401 -0.08107 14 1PX 0.23372 0.15298 0.04650 0.24936 0.03663 15 1PY 0.14281 0.04481 0.13963 0.43533 -0.08153 16 1PZ 0.52215 0.67915 -0.22431 -0.21146 -0.01614 17 5 H 1S 0.03385 0.02803 0.06833 -0.01664 0.05811 18 6 H 1S -0.08206 -0.02421 -0.02798 -0.04897 0.13215 19 7 H 1S -0.02187 -0.04669 0.01191 -0.03402 -0.03374 20 8 H 1S -0.04308 -0.03108 -0.07633 0.00706 -0.21444 21 9 H 1S 0.07006 -0.08367 0.01657 -0.01555 0.02534 22 10 H 1S 0.00072 0.04175 -0.10418 -0.06049 0.00600 16 17 18 19 20 V V V V V Eigenvalues -- 0.20198 0.21696 0.22169 0.22431 0.23236 1 1 C 1S -0.08523 -0.05477 0.45730 0.04859 -0.19182 2 1PX -0.06588 -0.09347 0.09957 0.00752 0.00321 3 1PY 0.42062 0.22109 -0.01236 -0.12588 0.14913 4 1PZ 0.27044 0.06626 0.09962 -0.08057 0.07942 5 2 C 1S 0.21502 -0.07666 -0.20799 -0.02830 -0.19062 6 1PX -0.09624 -0.02797 -0.01859 -0.04468 0.26979 7 1PY 0.13164 -0.03911 -0.16342 0.05778 -0.34623 8 1PZ 0.05369 -0.04019 -0.13245 -0.01363 -0.07846 9 3 C 1S 0.14146 0.07109 -0.21484 -0.16731 -0.15945 10 1PX -0.08159 -0.15408 0.43786 0.04178 -0.34961 11 1PY 0.45204 0.15336 0.01370 -0.01372 0.20571 12 1PZ 0.04856 0.04338 -0.04018 0.00640 0.05811 13 4 C 1S -0.07384 -0.03616 0.01881 -0.47675 -0.01756 14 1PX -0.12706 0.52362 0.01251 0.22722 -0.14375 15 1PY 0.08792 -0.29858 -0.00072 0.34586 0.11637 16 1PZ 0.05063 -0.08960 0.01152 0.04289 0.03997 17 5 H 1S 0.30075 0.05084 0.33435 0.08514 0.15976 18 6 H 1S -0.07265 0.52247 -0.00790 0.49379 -0.12179 19 7 H 1S 0.18757 -0.44124 -0.03268 0.52066 0.13537 20 8 H 1S -0.07284 0.08487 -0.25723 0.08435 0.40898 21 9 H 1S -0.35127 0.08810 0.30535 -0.05026 0.49394 22 10 H 1S -0.37116 -0.11453 -0.41277 0.08234 -0.01028 21 22 V V Eigenvalues -- 0.23668 0.24490 1 1 C 1S -0.31612 -0.00203 2 1PX -0.33213 -0.06586 3 1PY -0.08553 0.28431 4 1PZ -0.15897 0.12711 5 2 C 1S -0.14428 -0.12845 6 1PX 0.03609 0.06604 7 1PY -0.06668 -0.18475 8 1PZ -0.05362 -0.08379 9 3 C 1S 0.20883 0.52205 10 1PX 0.27833 -0.01928 11 1PY 0.37732 -0.18193 12 1PZ 0.08226 -0.04666 13 4 C 1S 0.00753 -0.12172 14 1PX 0.00547 -0.00285 15 1PY 0.03285 0.12755 16 1PZ -0.00682 0.03947 17 5 H 1S 0.26328 -0.51019 18 6 H 1S -0.00376 0.05999 19 7 H 1S 0.00258 0.20379 20 8 H 1S -0.41777 -0.30964 21 9 H 1S 0.16051 0.23896 22 10 H 1S 0.43206 -0.19343 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10422 2 1PX 0.00368 1.00025 3 1PY 0.05606 0.03312 1.04243 4 1PZ 0.02733 0.00101 0.03346 0.97064 5 2 C 1S 0.26854 -0.43890 0.04297 -0.20307 1.22746 6 1PX 0.45678 -0.57084 0.08460 -0.26127 -0.03218 7 1PY -0.07290 0.11741 0.10243 0.00807 0.02601 8 1PZ 0.13634 -0.25447 -0.04180 0.19159 -0.15103 9 3 C 1S 0.32032 0.27776 -0.41509 -0.10662 -0.00362 10 1PX -0.30498 -0.11117 0.34780 0.08648 0.02032 11 1PY 0.38964 0.39732 -0.25610 -0.28333 -0.00168 12 1PZ 0.10505 -0.22497 -0.48629 0.75544 0.03485 13 4 C 1S -0.00622 0.00030 -0.00548 0.01560 0.15273 14 1PX 0.00200 -0.01977 -0.03024 0.02829 0.13718 15 1PY -0.00072 0.00675 -0.00759 0.03155 0.28317 16 1PZ 0.03525 -0.09540 -0.03682 -0.02550 -0.37068 17 5 H 1S 0.00499 -0.01608 0.00657 0.02376 -0.01556 18 6 H 1S 0.02730 -0.03164 0.00372 -0.02073 -0.00923 19 7 H 1S -0.00883 0.01118 -0.00145 0.00537 0.00056 20 8 H 1S -0.01386 0.00889 0.02071 -0.01945 0.04851 21 9 H 1S -0.02649 0.03469 0.00355 0.01478 0.59278 22 10 H 1S 0.56487 0.30278 0.61108 0.42056 -0.02146 6 7 8 9 10 6 1PX 0.94426 7 1PY -0.04603 0.99215 8 1PZ 0.03854 0.08710 0.93568 9 3 C 1S -0.00875 0.00958 -0.00437 1.11704 10 1PX 0.02690 -0.00051 0.01635 0.03874 1.10569 11 1PY -0.00722 0.00566 -0.00379 -0.05039 0.04393 12 1PZ -0.01688 0.00185 -0.01877 -0.00759 0.04963 13 4 C 1S -0.26018 -0.35982 0.22656 -0.01701 0.01117 14 1PX -0.17325 -0.29969 0.27303 -0.00834 0.00021 15 1PY -0.36137 -0.45093 0.20769 0.00649 -0.00142 16 1PZ 0.10184 0.27536 0.80478 0.02339 -0.01597 17 5 H 1S -0.01942 0.00598 -0.01385 0.55218 -0.30993 18 6 H 1S 0.03421 0.03319 -0.03991 0.00881 -0.00627 19 7 H 1S 0.02397 0.03702 -0.05206 -0.00095 -0.00930 20 8 H 1S 0.06822 -0.01650 0.03005 0.55772 0.80621 21 9 H 1S -0.36727 0.67715 0.13852 0.03986 -0.03447 22 10 H 1S -0.02930 0.00461 0.01624 -0.00412 0.00060 11 12 13 14 15 11 1PY 1.06551 12 1PZ 0.03046 1.06814 13 4 C 1S 0.03554 -0.09819 1.22779 14 1PX 0.03486 -0.11083 0.02795 1.09622 15 1PY 0.00451 -0.10806 0.01957 -0.02613 1.06989 16 1PZ 0.06871 -0.20126 0.07904 0.01842 0.07227 17 5 H 1S -0.72267 -0.20770 -0.00243 0.00539 -0.00289 18 6 H 1S -0.01224 0.03404 0.57249 -0.79968 0.07067 19 7 H 1S -0.00605 0.01619 0.57333 0.34663 -0.71535 20 8 H 1S 0.05898 0.04435 0.01033 0.00990 -0.00099 21 9 H 1S 0.03367 0.02349 -0.00172 0.00524 -0.01634 22 10 H 1S -0.01974 0.00742 0.02601 0.01639 0.04166 16 17 18 19 20 16 1PZ 0.85539 17 5 H 1S -0.01784 0.84738 18 6 H 1S 0.06764 0.00207 0.87637 19 7 H 1S -0.11556 0.03235 -0.01385 0.86699 20 8 H 1S 0.01138 0.00351 -0.00141 0.00013 0.84742 21 9 H 1S 0.10780 0.00715 -0.00714 0.04231 -0.01408 22 10 H 1S -0.08734 0.08449 -0.00947 0.00750 -0.02114 21 22 21 9 H 1S 0.87616 22 10 H 1S -0.00808 0.86294 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10422 2 1PX 0.00000 1.00025 3 1PY 0.00000 0.00000 1.04243 4 1PZ 0.00000 0.00000 0.00000 0.97064 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.22746 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 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 0.94426 7 1PY 0.00000 0.99215 8 1PZ 0.00000 0.00000 0.93568 9 3 C 1S 0.00000 0.00000 0.00000 1.11704 10 1PX 0.00000 0.00000 0.00000 0.00000 1.10569 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 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 1PY 1.06551 12 1PZ 0.00000 1.06814 13 4 C 1S 0.00000 0.00000 1.22779 14 1PX 0.00000 0.00000 0.00000 1.09622 15 1PY 0.00000 0.00000 0.00000 0.00000 1.06989 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 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 1PZ 0.85539 17 5 H 1S 0.00000 0.84738 18 6 H 1S 0.00000 0.00000 0.87637 19 7 H 1S 0.00000 0.00000 0.00000 0.86699 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.84742 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 0.87616 22 10 H 1S 0.00000 0.86294 Gross orbital populations: 1 1 1 C 1S 1.10422 2 1PX 1.00025 3 1PY 1.04243 4 1PZ 0.97064 5 2 C 1S 1.22746 6 1PX 0.94426 7 1PY 0.99215 8 1PZ 0.93568 9 3 C 1S 1.11704 10 1PX 1.10569 11 1PY 1.06551 12 1PZ 1.06814 13 4 C 1S 1.22779 14 1PX 1.09622 15 1PY 1.06989 16 1PZ 0.85539 17 5 H 1S 0.84738 18 6 H 1S 0.87637 19 7 H 1S 0.86699 20 8 H 1S 0.84742 21 9 H 1S 0.87616 22 10 H 1S 0.86294 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.117537 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.099550 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.356379 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.249284 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.847385 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.876365 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.866987 0.000000 0.000000 0.000000 8 H 0.000000 0.847418 0.000000 0.000000 9 H 0.000000 0.000000 0.876157 0.000000 10 H 0.000000 0.000000 0.000000 0.862938 Mulliken charges: 1 1 C -0.117537 2 C -0.099550 3 C -0.356379 4 C -0.249284 5 H 0.152615 6 H 0.123635 7 H 0.133013 8 H 0.152582 9 H 0.123843 10 H 0.137062 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019525 2 C 0.024293 3 C -0.051182 4 C 0.007364 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4998 Y= -0.2357 Z= 0.5565 Tot= 0.7843 N-N= 6.962962513873D+01 E-N=-1.127916913175D+02 KE=-1.288125309363D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.009116 -0.994379 2 O -0.877438 -0.869269 3 O -0.800449 -0.798327 4 O -0.678647 -0.675841 5 O -0.599076 -0.569227 6 O -0.523746 -0.479619 7 O -0.494952 -0.482427 8 O -0.475990 -0.450115 9 O -0.464224 -0.438259 10 O -0.370321 -0.359338 11 O -0.314951 -0.323826 12 V -0.026173 -0.277868 13 V 0.040806 -0.235494 14 V 0.128853 -0.185264 15 V 0.174757 -0.158477 16 V 0.201977 -0.182619 17 V 0.216963 -0.185059 18 V 0.221690 -0.204463 19 V 0.224308 -0.210330 20 V 0.232360 -0.180884 21 V 0.236676 -0.182128 22 V 0.244902 -0.200202 Total kinetic energy from orbitals=-1.288125309363D+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 -0.013028794 -0.005681975 -0.027601712 2 6 -0.054144015 -0.096331259 0.185720369 3 6 0.005453157 -0.013469303 0.000779992 4 6 0.044861021 0.076114453 -0.128879970 5 1 -0.003086132 -0.002662903 -0.014577075 6 1 0.010328697 0.008951432 -0.004099761 7 1 0.006795660 0.013675763 0.005444400 8 1 0.003547554 0.002530211 0.014268964 9 1 -0.004688062 -0.001024707 -0.019861060 10 1 0.003960914 0.017898287 -0.011194146 ------------------------------------------------------------------- Cartesian Forces: Max 0.185720369 RMS 0.049696400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.171468469 RMS 0.032230981 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 --- 0.00230 0.01183 0.01192 0.02063 0.02943 Eigenvalues --- 0.02943 0.03909 0.11376 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.18591 0.22000 Eigenvalues --- 0.23136 0.35904 0.35904 0.35922 0.35949 Eigenvalues --- 0.35949 0.37230 0.37230 0.58252 RFO step: Lambda=-1.18343647D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.510 Iteration 1 RMS(Cart)= 0.04734964 RMS(Int)= 0.01578094 Iteration 2 RMS(Cart)= 0.02191242 RMS(Int)= 0.00071571 Iteration 3 RMS(Cart)= 0.00010870 RMS(Int)= 0.00071247 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00071247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77503 -0.01244 0.00000 -0.01328 -0.01328 2.76175 R2 2.52351 0.01452 0.00000 0.01057 0.01057 2.53408 R3 2.02201 0.01417 0.00000 0.01473 0.01473 2.03674 R4 3.19000 -0.17147 0.00000 -0.28750 -0.28750 2.90250 R5 2.02201 0.00045 0.00000 0.00047 0.00047 2.02247 R6 2.04231 -0.00021 0.00000 -0.00023 -0.00023 2.04209 R7 2.04162 -0.00012 0.00000 -0.00013 -0.00013 2.04148 R8 2.04162 -0.01045 0.00000 -0.01116 -0.01116 2.03046 R9 2.04231 -0.00979 0.00000 -0.01046 -0.01046 2.03185 A1 2.18658 0.00018 0.00000 0.00028 0.00028 2.18686 A2 2.04830 -0.00671 0.00000 -0.01226 -0.01226 2.03604 A3 2.04830 0.00652 0.00000 0.01199 0.01199 2.06029 A4 1.81505 0.04087 0.00000 0.06809 0.06625 1.88130 A5 2.04830 0.00207 0.00000 0.02453 0.02237 2.07067 A6 1.90408 -0.00422 0.00000 0.01234 0.00988 1.91396 A7 2.16114 0.00079 0.00000 0.00145 0.00145 2.16259 A8 2.14779 -0.00033 0.00000 -0.00061 -0.00061 2.14718 A9 1.97426 -0.00046 0.00000 -0.00084 -0.00084 1.97341 A10 2.13352 -0.00815 0.00000 -0.01170 -0.01186 2.12166 A11 2.06264 0.00151 0.00000 0.00604 0.00588 2.06852 A12 1.97426 0.01033 0.00000 0.02261 0.02244 1.99669 D1 1.03715 -0.01255 0.00000 -0.03811 -0.03878 0.99837 D2 3.14148 0.01388 0.00000 0.04315 0.04381 -3.09790 D3 -2.10444 -0.01330 0.00000 -0.04086 -0.04151 -2.14595 D4 -0.00011 0.01314 0.00000 0.04041 0.04108 0.04097 D5 -0.61107 0.01245 0.00000 0.04291 0.04290 -0.56817 D6 2.53048 0.01239 0.00000 0.04269 0.04268 2.57316 D7 2.53052 0.01320 0.00000 0.04566 0.04567 2.57618 D8 -0.61111 0.01314 0.00000 0.04543 0.04544 -0.56567 D9 2.73263 0.01043 0.00000 0.03182 0.03223 2.76486 D10 -0.93554 0.02153 0.00000 0.07530 0.07577 -0.85976 D11 0.53389 -0.01457 0.00000 -0.04589 -0.04637 0.48752 D12 -3.13429 -0.00347 0.00000 -0.00241 -0.00282 -3.13710 Item Value Threshold Converged? Maximum Force 0.171468 0.000450 NO RMS Force 0.032231 0.000300 NO Maximum Displacement 0.164993 0.001800 NO RMS Displacement 0.062113 0.001200 NO Predicted change in Energy=-5.168821D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.721795 0.559776 0.017441 2 6 0 -0.710426 0.568717 -0.273272 3 6 0 1.508759 -0.525893 0.002279 4 6 0 -1.393028 -0.403344 0.700514 5 1 0 1.173657 -1.517161 0.272185 6 1 0 -2.440920 -0.329873 0.926379 7 1 0 -0.982789 -1.390954 0.811899 8 1 0 2.549947 -0.494386 -0.284073 9 1 0 -1.228730 1.505081 -0.269867 10 1 0 1.171878 1.508561 0.260082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461456 0.000000 3 C 1.340977 2.489756 0.000000 4 C 2.422120 1.535939 2.987126 0.000000 5 H 2.140734 2.863247 1.080627 2.830535 0.000000 6 H 3.408872 2.289374 4.061077 1.074472 3.860413 7 H 2.709634 2.256565 2.758918 1.075209 2.226540 8 H 2.131738 3.429336 1.080307 4.065065 1.802683 9 H 2.186481 1.070247 3.419469 2.147259 3.898619 10 H 1.077795 2.170448 2.078210 3.229257 3.025747 6 7 8 9 10 6 H 0.000000 7 H 1.806970 0.000000 8 H 5.138191 3.805945 0.000000 9 H 2.503490 3.101245 4.275099 0.000000 10 H 4.108053 3.654351 2.491381 2.458410 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 0.673807 0.551320 0.168060 2 6 0 -0.693174 0.664678 -0.336287 3 6 0 1.503220 -0.476147 -0.065620 4 6 0 -1.475020 -0.566148 0.146300 5 1 0 1.176416 -1.498856 -0.188174 6 1 0 -2.547728 -0.562478 0.207724 7 1 0 -1.041787 -1.539283 0.000033 8 1 0 2.573974 -0.360832 -0.150770 9 1 0 -1.248758 1.552822 -0.117306 10 1 0 1.034878 1.366411 0.773781 --------------------------------------------------------------------- Rotational constants (GHZ): 18.2923078 5.9133567 4.6898864 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 70.2722203080 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= 0.999780 0.014025 -0.001372 -0.015512 Ang= 2.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.127911133139 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 1.0099 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 0.003416828 -0.008020631 -0.027007112 2 6 -0.053089561 -0.079075669 0.167004130 3 6 0.000932254 -0.004917226 0.000890986 4 6 0.038939664 0.062373605 -0.116742724 5 1 -0.003266737 -0.002069549 -0.013670770 6 1 0.004536703 0.004968845 0.000121914 7 1 0.005049745 0.006725691 0.009703031 8 1 0.003229972 0.002603950 0.013566681 9 1 -0.002159786 0.004669076 -0.022782485 10 1 0.002410919 0.012741908 -0.011083652 ------------------------------------------------------------------- Cartesian Forces: Max 0.167004130 RMS 0.044075128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.136227982 RMS 0.026311036 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= -5.63D-02 DEPred=-5.17D-02 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.36D-01 DXNew= 5.0454D-01 1.0082D+00 Trust test= 1.09D+00 RLast= 3.36D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.01030 0.01182 0.02074 0.02723 Eigenvalues --- 0.02944 0.03020 0.09909 0.13707 0.16000 Eigenvalues --- 0.16000 0.16000 0.16015 0.17316 0.22007 Eigenvalues --- 0.23833 0.35903 0.35905 0.35939 0.35949 Eigenvalues --- 0.36901 0.37161 0.38858 0.59263 RFO step: Lambda=-9.96027048D-03 EMin= 2.29158812D-03 Quartic linear search produced a step of 1.30942. Iteration 1 RMS(Cart)= 0.11466810 RMS(Int)= 0.05276263 Iteration 2 RMS(Cart)= 0.04807864 RMS(Int)= 0.01789211 Iteration 3 RMS(Cart)= 0.02274935 RMS(Int)= 0.00523279 Iteration 4 RMS(Cart)= 0.00007942 RMS(Int)= 0.00523240 Iteration 5 RMS(Cart)= 0.00000063 RMS(Int)= 0.00523240 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76175 -0.00083 -0.01739 0.04492 0.02753 2.78928 R2 2.53408 0.00407 0.01384 -0.01780 -0.00396 2.53012 R3 2.03674 0.00973 0.01929 0.00338 0.02267 2.05941 R4 2.90250 -0.13623 -0.37646 -0.09677 -0.47322 2.42928 R5 2.02247 0.00506 0.00061 0.02849 0.02910 2.05157 R6 2.04209 -0.00050 -0.00030 -0.00226 -0.00256 2.03953 R7 2.04148 -0.00041 -0.00017 -0.00202 -0.00219 2.03929 R8 2.03046 -0.00406 -0.01461 0.01697 0.00236 2.03281 R9 2.03185 -0.00325 -0.01370 0.01937 0.00567 2.03752 A1 2.18686 0.00091 0.00036 0.00779 0.00797 2.19482 A2 2.03604 -0.00530 -0.01606 -0.00050 -0.01674 2.01930 A3 2.06029 0.00439 0.01569 -0.00720 0.00830 2.06859 A4 1.88130 0.04073 0.08675 0.11865 0.19485 2.07615 A5 2.07067 -0.00475 0.02929 -0.09952 -0.08767 1.98300 A6 1.91396 -0.00122 0.01293 0.05850 0.06351 1.97746 A7 2.16259 0.00043 0.00190 -0.00235 -0.00046 2.16213 A8 2.14718 -0.00039 -0.00080 -0.00183 -0.00264 2.14453 A9 1.97341 -0.00004 -0.00110 0.00419 0.00307 1.97649 A10 2.12166 -0.00401 -0.01553 0.03818 0.01689 2.13855 A11 2.06852 0.00584 0.00770 0.07056 0.07250 2.14102 A12 1.99669 0.00340 0.02938 -0.05267 -0.02928 1.96741 D1 0.99837 -0.01495 -0.05078 -0.05707 -0.10392 0.89445 D2 -3.09790 0.01617 0.05736 0.05244 0.10608 -2.99182 D3 -2.14595 -0.01519 -0.05435 -0.01671 -0.06735 -2.21330 D4 0.04097 0.01594 0.05379 0.09279 0.14265 0.18361 D5 -0.56817 0.01190 0.05618 -0.04307 0.01321 -0.55496 D6 2.57316 0.01201 0.05589 -0.03310 0.02289 2.59605 D7 2.57618 0.01216 0.05979 -0.08395 -0.02426 2.55193 D8 -0.56567 0.01226 0.05950 -0.07398 -0.01458 -0.58025 D9 2.76486 0.00876 0.04220 -0.10199 -0.05238 2.71248 D10 -0.85976 0.02202 0.09922 0.01589 0.12390 -0.73586 D11 0.48752 -0.01454 -0.06071 -0.10466 -0.17417 0.31335 D12 -3.13710 -0.00127 -0.00369 0.01321 0.00212 -3.13499 Item Value Threshold Converged? Maximum Force 0.136228 0.000450 NO RMS Force 0.026311 0.000300 NO Maximum Displacement 0.299123 0.001800 NO RMS Displacement 0.114645 0.001200 NO Predicted change in Energy=-7.152413D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.720883 0.521386 0.033912 2 6 0 -0.746320 0.459857 -0.114982 3 6 0 1.555740 -0.524603 -0.005204 4 6 0 -1.411742 -0.364407 0.613278 5 1 0 1.294876 -1.515614 0.333438 6 1 0 -2.449957 -0.216654 0.852963 7 1 0 -1.079941 -1.372651 0.802711 8 1 0 2.567112 -0.453302 -0.374802 9 1 0 -1.216264 1.434921 -0.198797 10 1 0 1.135757 1.511591 0.221054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476022 0.000000 3 C 1.338883 2.506131 0.000000 4 C 2.380837 1.285519 3.035479 0.000000 5 H 2.137417 2.875769 1.079273 2.954551 0.000000 6 H 3.357049 2.072912 4.108150 1.075719 3.997621 7 H 2.724223 2.076426 2.884220 1.078208 2.424955 8 H 2.127352 3.446767 1.079148 4.100669 1.802414 9 H 2.154353 1.085643 3.400179 1.983748 3.910850 10 H 1.089793 2.182036 2.091331 3.187939 3.033466 6 7 8 9 10 6 H 0.000000 7 H 1.793265 0.000000 8 H 5.170532 3.941159 0.000000 9 H 2.314281 2.983967 4.232056 0.000000 10 H 4.030321 3.683271 2.502924 2.390429 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 0.668043 0.549115 0.127972 2 6 0 -0.753541 0.505736 -0.266819 3 6 0 1.559077 -0.434690 -0.047515 4 6 0 -1.472065 -0.493826 0.103529 5 1 0 1.308510 -1.484257 -0.026149 6 1 0 -2.541458 -0.432380 0.202495 7 1 0 -1.114228 -1.510498 0.074139 8 1 0 2.608808 -0.250806 -0.217255 9 1 0 -1.261732 1.459977 -0.167893 10 1 0 0.991015 1.459958 0.631661 --------------------------------------------------------------------- Rotational constants (GHZ): 22.2984245 5.7433770 4.7126863 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 71.0669639767 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= 0.999681 0.023763 -0.000714 -0.008537 Ang= 2.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.867299473729E-01 A.U. after 13 cycles NFock= 12 Conv=0.86D-08 -V/T= 1.0066 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 0.007743293 -0.006125681 -0.021153423 2 6 0.051327457 0.070629706 0.026416552 3 6 -0.000902312 -0.002504829 0.001324856 4 6 -0.052488278 -0.073146170 0.016632040 5 1 -0.004766209 -0.003663079 -0.013487304 6 1 -0.007155889 -0.002528996 0.002128153 7 1 0.002905456 -0.003091592 0.011903311 8 1 0.004947761 0.003008004 0.012748204 9 1 -0.000282459 0.011551556 -0.023546812 10 1 -0.001328820 0.005871082 -0.012965577 ------------------------------------------------------------------- Cartesian Forces: Max 0.073146170 RMS 0.025023267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.097245346 RMS 0.019481118 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -4.12D-02 DEPred=-7.15D-02 R= 5.76D-01 TightC=F SS= 1.41D+00 RLast= 6.16D-01 DXNew= 8.4853D-01 1.8481D+00 Trust test= 5.76D-01 RLast= 6.16D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00545 0.01184 0.01945 0.02092 Eigenvalues --- 0.02908 0.02944 0.13339 0.15788 0.16000 Eigenvalues --- 0.16000 0.16001 0.16302 0.20106 0.22014 Eigenvalues --- 0.35674 0.35904 0.35923 0.35949 0.36163 Eigenvalues --- 0.36912 0.37322 0.55998 0.60845 RFO step: Lambda=-4.90568214D-02 EMin= 2.28795428D-03 Quartic linear search produced a step of -0.15642. Iteration 1 RMS(Cart)= 0.09370535 RMS(Int)= 0.03378981 Iteration 2 RMS(Cart)= 0.03123180 RMS(Int)= 0.00956346 Iteration 3 RMS(Cart)= 0.00133765 RMS(Int)= 0.00944830 Iteration 4 RMS(Cart)= 0.00000308 RMS(Int)= 0.00944830 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00944830 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78928 0.00213 -0.00431 -0.00572 -0.01002 2.77926 R2 2.53012 0.00200 0.00062 0.01017 0.01079 2.54091 R3 2.05941 0.00260 -0.00355 0.01570 0.01215 2.07156 R4 2.42928 0.09725 0.07402 0.05918 0.13320 2.56248 R5 2.05157 0.01232 -0.00455 0.02274 0.01818 2.06975 R6 2.03953 0.00028 0.00040 0.00035 0.00075 2.04028 R7 2.03929 0.00047 0.00034 0.00077 0.00111 2.04040 R8 2.03281 0.00703 -0.00037 0.00486 0.00449 2.03731 R9 2.03752 0.00588 -0.00089 0.00325 0.00236 2.03988 A1 2.19482 -0.00192 -0.00125 -0.00490 -0.00612 2.18871 A2 2.01930 -0.00349 0.00262 -0.02459 -0.02194 1.99736 A3 2.06859 0.00543 -0.00130 0.02928 0.02801 2.09660 A4 2.07615 0.02264 -0.03048 0.15858 0.09844 2.17459 A5 1.98300 -0.00914 0.01371 0.04648 0.02908 2.01209 A6 1.97746 0.00720 -0.00993 0.11452 0.07449 2.05195 A7 2.16213 0.00012 0.00007 0.00154 0.00162 2.16375 A8 2.14453 0.00007 0.00041 -0.00044 -0.00003 2.14450 A9 1.97649 -0.00019 -0.00048 -0.00109 -0.00157 1.97492 A10 2.13855 0.00197 -0.00264 0.01188 0.00237 2.14092 A11 2.14102 0.00514 -0.01134 0.04228 0.02407 2.16510 A12 1.96741 -0.00485 0.00458 0.01045 0.00816 1.97557 D1 0.89445 -0.01342 0.01625 -0.21093 -0.19528 0.69917 D2 -2.99182 0.01514 -0.01659 0.24014 0.22414 -2.76767 D3 -2.21330 -0.01398 0.01053 -0.20421 -0.19427 -2.40757 D4 0.18361 0.01459 -0.02231 0.24686 0.22516 0.40878 D5 -0.55496 0.01229 -0.00207 0.16572 0.16365 -0.39131 D6 2.59605 0.01178 -0.00358 0.16399 0.16040 2.75646 D7 2.55193 0.01271 0.00379 0.15787 0.16167 2.71359 D8 -0.58025 0.01219 0.00228 0.15613 0.15842 -0.42183 D9 2.71248 0.01162 0.00819 0.15129 0.16284 2.87532 D10 -0.73586 0.02019 -0.01938 0.42032 0.40463 -0.33123 D11 0.31335 -0.01030 0.02724 -0.27117 -0.24762 0.06573 D12 -3.13499 -0.00174 -0.00033 -0.00214 -0.00583 -3.14082 Item Value Threshold Converged? Maximum Force 0.097245 0.000450 NO RMS Force 0.019481 0.000300 NO Maximum Displacement 0.283059 0.001800 NO RMS Displacement 0.105545 0.001200 NO Predicted change in Energy=-3.828070D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.761511 0.551512 0.048826 2 6 0 -0.708264 0.516459 0.009479 3 6 0 1.568711 -0.520807 -0.031754 4 6 0 -1.472820 -0.419221 0.624873 5 1 0 1.260935 -1.527148 0.209571 6 1 0 -2.531873 -0.293419 0.782579 7 1 0 -1.105407 -1.379897 0.952499 8 1 0 2.600665 -0.455457 -0.342600 9 1 0 -1.191093 1.456654 -0.277779 10 1 0 1.187778 1.551847 0.187875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470719 0.000000 3 C 1.344594 2.502446 0.000000 4 C 2.503276 1.356007 3.113260 0.000000 5 H 2.143850 2.845015 1.079669 2.978824 0.000000 6 H 3.478316 2.139891 4.186840 1.078095 4.029369 7 H 2.834140 2.154803 2.976188 1.079458 2.484592 8 H 2.133000 3.466640 1.079734 4.186956 1.802302 9 H 2.176836 1.095266 3.404027 2.100728 3.892688 10 H 1.096225 2.167678 2.118784 3.339889 3.079941 6 7 8 9 10 6 H 0.000000 7 H 1.801142 0.000000 8 H 5.256922 4.033217 0.000000 9 H 2.446386 3.093048 4.247093 0.000000 10 H 4.194577 3.799799 2.511359 2.425885 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 0.721270 0.553642 0.122611 2 6 0 -0.719043 0.547755 -0.174841 3 6 0 1.558846 -0.482055 -0.061051 4 6 0 -1.551610 -0.494066 0.070510 5 1 0 1.241633 -1.512809 -0.112107 6 1 0 -2.625047 -0.393967 0.068974 7 1 0 -1.219535 -1.508994 0.228235 8 1 0 2.626456 -0.360633 -0.167312 9 1 0 -1.171119 1.534998 -0.318318 10 1 0 1.090832 1.489753 0.557155 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3693836 5.5420400 4.4916090 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 70.3564897666 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= 0.999874 -0.000556 0.000659 0.015853 Ang= -1.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.581852142205E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-08 -V/T= 1.0044 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 0.002660215 -0.011425080 -0.006560113 2 6 -0.012100070 -0.007607386 0.042337225 3 6 -0.006526076 0.007611630 0.001666457 4 6 0.014266578 0.010625612 -0.018807428 5 1 -0.003610447 -0.001057229 -0.009824463 6 1 -0.000917075 -0.000963027 -0.003025193 7 1 0.001730703 0.002289594 0.002699755 8 1 0.002539012 0.001541753 0.008993462 9 1 0.002882760 -0.001379290 -0.007238799 10 1 -0.000925600 0.000363423 -0.010240903 ------------------------------------------------------------------- Cartesian Forces: Max 0.042337225 RMS 0.010561146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025433011 RMS 0.006392907 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.85D-02 DEPred=-3.83D-02 R= 7.46D-01 TightC=F SS= 1.41D+00 RLast= 7.54D-01 DXNew= 1.4270D+00 2.2623D+00 Trust test= 7.46D-01 RLast= 7.54D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00273 0.01183 0.01702 0.02115 Eigenvalues --- 0.02705 0.02945 0.13930 0.15937 0.16000 Eigenvalues --- 0.16000 0.16007 0.16360 0.19822 0.21997 Eigenvalues --- 0.35845 0.35903 0.35926 0.35947 0.36190 Eigenvalues --- 0.36813 0.37452 0.59291 0.67522 RFO step: Lambda=-2.05864350D-02 EMin= 2.31845410D-03 Quartic linear search produced a step of 0.39749. Iteration 1 RMS(Cart)= 0.09753175 RMS(Int)= 0.04412212 Iteration 2 RMS(Cart)= 0.05205144 RMS(Int)= 0.01125836 Iteration 3 RMS(Cart)= 0.00280449 RMS(Int)= 0.01096051 Iteration 4 RMS(Cart)= 0.00000933 RMS(Int)= 0.01096050 Iteration 5 RMS(Cart)= 0.00000007 RMS(Int)= 0.01096050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77926 -0.00636 -0.00398 -0.01479 -0.01877 2.76048 R2 2.54091 -0.01107 0.00429 -0.02652 -0.02223 2.51869 R3 2.07156 -0.00133 0.00483 -0.00784 -0.00300 2.06856 R4 2.56248 -0.02543 0.05295 -0.13826 -0.08531 2.47717 R5 2.06975 -0.00056 0.00723 -0.00487 0.00236 2.07211 R6 2.04028 -0.00018 0.00030 -0.00089 -0.00060 2.03968 R7 2.04040 -0.00007 0.00044 -0.00061 -0.00017 2.04023 R8 2.03731 0.00035 0.00179 0.00151 0.00330 2.04060 R9 2.03988 -0.00063 0.00094 -0.00100 -0.00006 2.03982 A1 2.18871 -0.00261 -0.00243 -0.01140 -0.01387 2.17484 A2 1.99736 0.00025 -0.00872 0.00694 -0.00182 1.99553 A3 2.09660 0.00238 0.01113 0.00500 0.01609 2.11269 A4 2.17459 0.00053 0.03913 0.00228 0.00605 2.18064 A5 2.01209 -0.00234 0.01156 0.00986 -0.01368 1.99841 A6 2.05195 0.00433 0.02961 0.05557 0.04931 2.10127 A7 2.16375 -0.00087 0.00064 -0.00670 -0.00611 2.15764 A8 2.14450 0.00019 -0.00001 0.00133 0.00127 2.14577 A9 1.97492 0.00069 -0.00062 0.00546 0.00479 1.97971 A10 2.14092 0.00020 0.00094 0.00733 0.00478 2.14570 A11 2.16510 -0.00130 0.00957 -0.00965 -0.00358 2.16152 A12 1.97557 0.00111 0.00324 0.00065 0.00040 1.97597 D1 0.69917 -0.00426 -0.07762 -0.10955 -0.18208 0.51708 D2 -2.76767 0.00540 0.08910 0.14070 0.22462 -2.54305 D3 -2.40757 -0.00505 -0.07722 -0.12778 -0.19983 -2.60740 D4 0.40878 0.00461 0.08950 0.12246 0.20687 0.61565 D5 -0.39131 0.00848 0.06505 0.15471 0.21973 -0.17158 D6 2.75646 0.00772 0.06376 0.13679 0.20051 2.95697 D7 2.71359 0.00926 0.06426 0.17392 0.23822 2.95181 D8 -0.42183 0.00850 0.06297 0.15600 0.21901 -0.20282 D9 2.87532 0.00718 0.06473 0.28454 0.35294 -3.05492 D10 -0.33123 0.00746 0.16084 0.25065 0.41516 0.08394 D11 0.06573 -0.00154 -0.09843 0.03710 -0.06500 0.00072 D12 -3.14082 -0.00126 -0.00232 0.00321 -0.00278 3.13959 Item Value Threshold Converged? Maximum Force 0.025433 0.000450 NO RMS Force 0.006393 0.000300 NO Maximum Displacement 0.323066 0.001800 NO RMS Displacement 0.137694 0.001200 NO Predicted change in Energy=-1.312626D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.759430 0.568754 0.077758 2 6 0 -0.699489 0.565152 0.151466 3 6 0 1.513739 -0.522843 -0.048237 4 6 0 -1.423967 -0.410288 0.643412 5 1 0 1.131008 -1.527786 0.044554 6 1 0 -2.503334 -0.413729 0.611620 7 1 0 -1.009428 -1.287610 1.116300 8 1 0 2.570528 -0.484348 -0.265823 9 1 0 -1.180717 1.430692 -0.319278 10 1 0 1.212372 1.562529 0.151797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460784 0.000000 3 C 1.332832 2.474266 0.000000 4 C 2.458803 1.310863 3.020127 0.000000 5 H 2.129473 2.782541 1.079353 2.852250 0.000000 6 H 3.449045 2.103285 4.072370 1.079841 3.843323 7 H 2.766499 2.111798 2.882254 1.079426 2.405783 8 H 2.123005 3.459565 1.079642 4.097339 1.804803 9 H 2.159802 1.096513 3.339140 2.091686 3.772140 10 H 1.094635 2.156379 2.116510 3.329260 3.093246 6 7 8 9 10 6 H 0.000000 7 H 1.802811 0.000000 8 H 5.149658 3.920660 0.000000 9 H 2.453116 3.078862 4.212134 0.000000 10 H 4.233616 3.740315 2.491727 2.442573 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 0.719158 0.560680 0.112570 2 6 0 -0.727966 0.556927 -0.086705 3 6 0 1.512436 -0.493089 -0.079060 4 6 0 -1.504188 -0.488271 0.066265 5 1 0 1.145946 -1.493251 -0.253315 6 1 0 -2.558998 -0.475097 -0.164517 7 1 0 -1.160178 -1.444493 0.430210 8 1 0 2.589803 -0.423380 -0.086078 9 1 0 -1.137594 1.501819 -0.463171 10 1 0 1.124384 1.516914 0.458452 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3307405 5.8178563 4.6622569 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 70.8985566714 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= 0.999991 0.003660 -0.001608 0.001482 Ang= 0.49 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.491656434453E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 1.0037 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 0.006556771 0.005134629 0.004931774 2 6 0.010399021 0.020917758 -0.015547491 3 6 0.001928627 -0.001264481 -0.000803775 4 6 -0.019131602 -0.023725503 0.013012880 5 1 -0.000878618 -0.001014449 -0.004354515 6 1 -0.001870267 -0.000531401 0.001889943 7 1 -0.000105214 -0.002044662 0.000984004 8 1 0.001340122 -0.000274842 0.004047632 9 1 0.001339920 0.002277995 0.000803690 10 1 0.000421241 0.000524956 -0.004964143 ------------------------------------------------------------------- Cartesian Forces: Max 0.023725503 RMS 0.008305758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037198906 RMS 0.006936012 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -9.02D-03 DEPred=-1.31D-02 R= 6.87D-01 TightC=F SS= 1.41D+00 RLast= 8.20D-01 DXNew= 2.4000D+00 2.4594D+00 Trust test= 6.87D-01 RLast= 8.20D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00261 0.00267 0.01177 0.01645 0.02109 Eigenvalues --- 0.02850 0.02945 0.13984 0.15992 0.16000 Eigenvalues --- 0.16002 0.16022 0.16357 0.19837 0.21970 Eigenvalues --- 0.35889 0.35920 0.35933 0.35962 0.36190 Eigenvalues --- 0.36849 0.37480 0.59018 0.82906 RFO step: Lambda=-5.64079523D-03 EMin= 2.61072781D-03 Quartic linear search produced a step of -0.10669. Iteration 1 RMS(Cart)= 0.09591483 RMS(Int)= 0.00846102 Iteration 2 RMS(Cart)= 0.00872788 RMS(Int)= 0.00055106 Iteration 3 RMS(Cart)= 0.00007217 RMS(Int)= 0.00054655 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00054655 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76048 0.00942 0.00200 0.00848 0.01048 2.77096 R2 2.51869 0.00355 0.00237 -0.00507 -0.00270 2.51599 R3 2.06856 0.00032 0.00032 0.00123 0.00155 2.07011 R4 2.47717 0.03720 0.00910 0.04454 0.05364 2.53082 R5 2.07211 0.00087 -0.00025 0.00316 0.00291 2.07502 R6 2.03968 0.00088 0.00006 0.00179 0.00185 2.04154 R7 2.04023 0.00049 0.00002 0.00111 0.00113 2.04136 R8 2.04060 0.00182 -0.00035 0.00431 0.00396 2.04456 R9 2.03982 0.00205 0.00001 0.00298 0.00298 2.04280 A1 2.17484 0.00032 0.00148 -0.00645 -0.00516 2.16968 A2 1.99553 0.00038 0.00019 -0.00187 -0.00186 1.99367 A3 2.11269 -0.00069 -0.00172 0.00889 0.00699 2.11968 A4 2.18064 0.00215 -0.00065 0.01347 0.01338 2.19402 A5 1.99841 -0.00294 0.00146 -0.02849 -0.02645 1.97196 A6 2.10127 0.00097 -0.00526 0.02019 0.01544 2.11671 A7 2.15764 0.00015 0.00065 -0.00225 -0.00161 2.15603 A8 2.14577 0.00034 -0.00014 0.00222 0.00208 2.14785 A9 1.97971 -0.00048 -0.00051 -0.00011 -0.00063 1.97908 A10 2.14570 0.00121 -0.00051 0.00352 0.00243 2.14812 A11 2.16152 0.00039 0.00038 -0.00062 -0.00082 2.16069 A12 1.97597 -0.00159 -0.00004 -0.00274 -0.00337 1.97259 D1 0.51708 0.00200 0.01943 0.07197 0.09033 0.60741 D2 -2.54305 -0.00062 -0.02396 -0.00188 -0.02487 -2.56792 D3 -2.60740 0.00108 0.02132 0.03403 0.05438 -2.55303 D4 0.61565 -0.00153 -0.02207 -0.03982 -0.06082 0.55482 D5 -0.17158 0.00329 -0.02344 0.20204 0.17856 0.00697 D6 2.95697 0.00313 -0.02139 0.18892 0.16748 3.12445 D7 2.95181 0.00428 -0.02541 0.24227 0.21690 -3.11447 D8 -0.20282 0.00411 -0.02336 0.22915 0.20582 0.00300 D9 -3.05492 -0.00256 -0.03765 -0.10455 -0.14314 3.08512 D10 0.08394 -0.00136 -0.04429 -0.02667 -0.07193 0.01201 D11 0.00072 0.00003 0.00694 -0.02876 -0.02085 -0.02013 D12 3.13959 0.00123 0.00030 0.04913 0.05036 -3.09324 Item Value Threshold Converged? Maximum Force 0.037199 0.000450 NO RMS Force 0.006936 0.000300 NO Maximum Displacement 0.361198 0.001800 NO RMS Displacement 0.097295 0.001200 NO Predicted change in Energy=-3.553918D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.764807 0.563257 0.064022 2 6 0 -0.700709 0.535251 0.104028 3 6 0 1.533066 -0.517203 -0.058554 4 6 0 -1.449249 -0.425969 0.660206 5 1 0 1.142222 -1.520504 -0.146584 6 1 0 -2.529004 -0.378937 0.710197 7 1 0 -1.040463 -1.294525 1.157274 8 1 0 2.611505 -0.471745 -0.101278 9 1 0 -1.159130 1.422987 -0.351491 10 1 0 1.197100 1.567912 0.125749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466330 0.000000 3 C 1.331405 2.474640 0.000000 4 C 2.497208 1.339250 3.069062 0.000000 5 H 2.128111 2.772243 1.080334 2.926541 0.000000 6 H 3.486326 2.132098 4.136485 1.081934 3.938928 7 H 2.811682 2.138420 2.950512 1.081005 2.552495 8 H 2.123404 3.467990 1.080242 4.131788 1.805752 9 H 2.147865 1.098055 3.331377 2.127520 3.741972 10 H 1.095454 2.160681 2.120034 3.356244 3.100886 6 7 8 9 10 6 H 0.000000 7 H 1.803866 0.000000 8 H 5.204992 3.949404 0.000000 9 H 2.500133 3.110519 4.227329 0.000000 10 H 4.244485 3.776809 2.492446 2.408440 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 0.731384 0.553920 0.119334 2 6 0 -0.715141 0.552131 -0.120844 3 6 0 1.526443 -0.495438 -0.079080 4 6 0 -1.538734 -0.485623 0.074994 5 1 0 1.175266 -1.449667 -0.444106 6 1 0 -2.609428 -0.424983 -0.068249 7 1 0 -1.216001 -1.447275 0.448679 8 1 0 2.592986 -0.467073 0.090047 9 1 0 -1.094704 1.525118 -0.459891 10 1 0 1.128168 1.513944 0.467094 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3015840 5.6608303 4.5805206 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 70.5995840956 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= 0.999989 -0.002020 0.001262 0.003976 Ang= -0.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.467845442021E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 1.0036 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 -0.000733316 0.001047059 0.000483953 2 6 -0.006755487 -0.001108908 0.002389151 3 6 0.002778508 -0.002112151 -0.001453422 4 6 0.004195357 0.007003923 0.000692939 5 1 0.000025132 -0.000544517 0.000480034 6 1 0.001006688 -0.000611024 -0.001830230 7 1 0.000401087 -0.000184494 -0.001662497 8 1 0.000242805 -0.000396121 0.000301523 9 1 -0.001307632 -0.002332716 0.000164650 10 1 0.000146857 -0.000761053 0.000433900 ------------------------------------------------------------------- Cartesian Forces: Max 0.007003923 RMS 0.002253662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008750416 RMS 0.002075010 Search for a local minimum. Step number 6 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 5 6 DE= -2.38D-03 DEPred=-3.55D-03 R= 6.70D-01 TightC=F SS= 1.41D+00 RLast= 4.45D-01 DXNew= 4.0363D+00 1.3338D+00 Trust test= 6.70D-01 RLast= 4.45D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00254 0.00297 0.01179 0.02067 0.02124 Eigenvalues --- 0.02908 0.03062 0.14096 0.15990 0.15995 Eigenvalues --- 0.16000 0.16051 0.16356 0.19834 0.21984 Eigenvalues --- 0.35697 0.35895 0.35925 0.35944 0.36210 Eigenvalues --- 0.36732 0.37526 0.59475 0.83824 RFO step: Lambda=-1.29611709D-03 EMin= 2.53864221D-03 Quartic linear search produced a step of -0.16507. Iteration 1 RMS(Cart)= 0.04871995 RMS(Int)= 0.02331846 Iteration 2 RMS(Cart)= 0.01982076 RMS(Int)= 0.00984812 Iteration 3 RMS(Cart)= 0.00066347 RMS(Int)= 0.00981536 Iteration 4 RMS(Cart)= 0.00001294 RMS(Int)= 0.00981535 Iteration 5 RMS(Cart)= 0.00000038 RMS(Int)= 0.00981535 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77096 0.00240 -0.00173 0.01754 0.01581 2.78678 R2 2.51599 0.00430 0.00045 0.00809 0.00854 2.52453 R3 2.07011 -0.00062 -0.00026 0.00019 -0.00006 2.07005 R4 2.53082 -0.00875 -0.00885 0.02497 0.01612 2.54693 R5 2.07502 -0.00141 -0.00048 0.00087 0.00039 2.07541 R6 2.04154 0.00046 -0.00031 0.00193 0.00163 2.04316 R7 2.04136 0.00021 -0.00019 0.00098 0.00080 2.04216 R8 2.04456 -0.00112 -0.00065 0.00066 0.00001 2.04457 R9 2.04280 -0.00046 -0.00049 0.00240 0.00191 2.04471 A1 2.16968 0.00065 0.00085 0.00296 0.00384 2.17352 A2 1.99367 0.00010 0.00031 -0.00023 0.00011 1.99378 A3 2.11968 -0.00074 -0.00115 -0.00278 -0.00390 2.11578 A4 2.19402 -0.00320 -0.00221 0.00224 0.00012 2.19413 A5 1.97196 0.00375 0.00437 -0.00054 0.00391 1.97588 A6 2.11671 -0.00052 -0.00255 -0.00109 -0.00355 2.11316 A7 2.15603 0.00001 0.00027 0.00048 0.00069 2.15673 A8 2.14785 0.00039 -0.00034 0.00276 0.00237 2.15022 A9 1.97908 -0.00038 0.00010 -0.00289 -0.00284 1.97624 A10 2.14812 0.00003 -0.00040 0.01107 -0.02045 2.12768 A11 2.16069 -0.00059 0.00014 0.01050 -0.02043 2.14026 A12 1.97259 0.00070 0.00056 0.00430 -0.02875 1.94384 D1 0.60741 -0.00039 -0.01491 0.00722 -0.00762 0.59979 D2 -2.56792 0.00044 0.00411 0.02812 0.03217 -2.53576 D3 -2.55303 -0.00016 -0.00898 0.00473 -0.00419 -2.55722 D4 0.55482 0.00066 0.01004 0.02563 0.03560 0.59042 D5 0.00697 -0.00033 -0.02947 0.04057 0.01110 0.01808 D6 3.12445 0.00042 -0.02765 0.06001 0.03237 -3.12636 D7 -3.11447 -0.00058 -0.03580 0.04320 0.00739 -3.10708 D8 0.00300 0.00017 -0.03398 0.06264 0.02866 0.03167 D9 3.08512 0.00204 0.02363 0.23620 0.25449 -2.94358 D10 0.01201 -0.00080 0.01187 -0.26273 -0.24540 -0.23339 D11 -0.02013 0.00108 0.00344 0.21367 0.21166 0.19153 D12 -3.09324 -0.00176 -0.00831 -0.28525 -0.28823 2.90172 Item Value Threshold Converged? Maximum Force 0.008750 0.000450 NO RMS Force 0.002075 0.000300 NO Maximum Displacement 0.201413 0.001800 NO RMS Displacement 0.064038 0.001200 NO Predicted change in Energy=-7.704637D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.769788 0.574988 0.058008 2 6 0 -0.701851 0.565701 0.152488 3 6 0 1.528444 -0.518968 -0.053293 4 6 0 -1.444867 -0.376141 0.766789 5 1 0 1.127817 -1.522070 -0.100918 6 1 0 -2.519324 -0.423666 0.648979 7 1 0 -1.039119 -1.331267 1.073150 8 1 0 2.607306 -0.487861 -0.107350 9 1 0 -1.172933 1.423981 -0.345120 10 1 0 1.214883 1.575825 0.070837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474698 0.000000 3 C 1.335922 2.488588 0.000000 4 C 2.512313 1.347778 3.087639 0.000000 5 H 2.133330 2.787595 1.081196 2.946994 0.000000 6 H 3.487810 2.128041 4.109343 1.081941 3.882071 7 H 2.817174 2.135382 2.919090 1.082014 2.471933 8 H 2.129193 3.482532 1.080662 4.146891 1.805137 9 H 2.158116 1.098260 3.340307 2.133243 3.745971 10 H 1.095422 2.168154 2.121765 3.371764 3.103875 6 7 8 9 10 6 H 0.000000 7 H 1.787363 0.000000 8 H 5.182517 3.924453 0.000000 9 H 2.492950 3.101739 4.242861 0.000000 10 H 4.275104 3.812656 2.495875 2.428527 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 0.737530 0.559466 0.106934 2 6 0 -0.721804 0.560309 -0.105383 3 6 0 1.529191 -0.500523 -0.078489 4 6 0 -1.551426 -0.475881 0.128156 5 1 0 1.171078 -1.461677 -0.420431 6 1 0 -2.577837 -0.475016 -0.214008 7 1 0 -1.193655 -1.482586 0.299326 8 1 0 2.595344 -0.480672 0.096885 9 1 0 -1.102189 1.514771 -0.493308 10 1 0 1.146311 1.524954 0.424234 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0591712 5.6236969 4.5404284 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 70.4779595170 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 0.000837 -0.000317 0.000013 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.514423995544E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 1.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002762605 -0.002449314 0.002827977 2 6 -0.005608856 -0.006780128 0.007286729 3 6 -0.001940242 0.002098201 0.000436535 4 6 0.009855169 -0.002318185 -0.035724804 5 1 0.000090003 0.000230747 0.000602500 6 1 -0.000519533 0.005774167 0.009625753 7 1 0.001651896 0.005047924 0.011132688 8 1 -0.000353019 0.000165009 -0.000823865 9 1 -0.000211440 -0.000752619 0.003989171 10 1 -0.000201374 -0.001015802 0.000647316 ------------------------------------------------------------------- Cartesian Forces: Max 0.035724804 RMS 0.007825079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018821431 RMS 0.005109309 Search for a local minimum. Step number 7 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 5 7 6 DE= 4.66D-03 DEPred=-7.70D-04 R=-6.05D+00 Trust test=-6.05D+00 RLast= 5.10D-01 DXMaxT set to 1.20D+00 ITU= -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.88015. Iteration 1 RMS(Cart)= 0.04888096 RMS(Int)= 0.01232312 Iteration 2 RMS(Cart)= 0.01100846 RMS(Int)= 0.00102760 Iteration 3 RMS(Cart)= 0.00015192 RMS(Int)= 0.00101420 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00101420 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78678 -0.00540 -0.01392 0.00000 -0.01392 2.77286 R2 2.52453 -0.00331 -0.00751 0.00000 -0.00751 2.51701 R3 2.07005 -0.00100 0.00005 0.00000 0.00005 2.07010 R4 2.54693 -0.01882 -0.01418 0.00000 -0.01418 2.53275 R5 2.07541 -0.00230 -0.00034 0.00000 -0.00034 2.07507 R6 2.04316 -0.00027 -0.00143 0.00000 -0.00143 2.04173 R7 2.04216 -0.00031 -0.00070 0.00000 -0.00070 2.04146 R8 2.04457 -0.00079 -0.00001 0.00000 -0.00001 2.04456 R9 2.04471 -0.00068 -0.00168 0.00000 -0.00168 2.04303 A1 2.17352 -0.00067 -0.00338 0.00000 -0.00338 2.17014 A2 1.99378 0.00051 -0.00010 0.00000 -0.00010 1.99369 A3 2.11578 0.00016 0.00343 0.00000 0.00343 2.11921 A4 2.19413 -0.00369 -0.00010 0.00000 -0.00008 2.19406 A5 1.97588 0.00340 -0.00345 0.00000 -0.00342 1.97246 A6 2.11316 0.00030 0.00312 0.00000 0.00315 2.11631 A7 2.15673 0.00002 -0.00061 0.00000 -0.00060 2.15612 A8 2.15022 -0.00013 -0.00208 0.00000 -0.00208 2.14814 A9 1.97624 0.00011 0.00250 0.00000 0.00251 1.97875 A10 2.12768 0.00316 0.01800 0.00000 0.02136 2.14904 A11 2.14026 0.00306 0.01798 0.00000 0.02134 2.16161 A12 1.94384 0.00067 0.02530 0.00000 0.02867 1.97251 D1 0.59979 0.00124 0.00671 0.00000 0.00671 0.60650 D2 -2.53576 -0.00103 -0.02831 0.00000 -0.02832 -2.56407 D3 -2.55722 0.00116 0.00369 0.00000 0.00369 -2.55353 D4 0.59042 -0.00111 -0.03133 0.00000 -0.03134 0.55909 D5 0.01808 -0.00054 -0.00977 0.00000 -0.00977 0.00830 D6 -3.12636 -0.00077 -0.02849 0.00000 -0.02849 3.12833 D7 -3.10708 -0.00046 -0.00651 0.00000 -0.00651 -3.11359 D8 0.03167 -0.00069 -0.02523 0.00000 -0.02523 0.00644 D9 -2.94358 -0.01078 -0.22399 0.00000 -0.22400 3.11561 D10 -0.23339 0.00923 0.21599 0.00000 0.21600 -0.01739 D11 0.19153 -0.00834 -0.18629 0.00000 -0.18631 0.00522 D12 2.90172 0.01167 0.25369 0.00000 0.25369 -3.12777 Item Value Threshold Converged? Maximum Force 0.018821 0.000450 NO RMS Force 0.005109 0.000300 NO Maximum Displacement 0.177832 0.001800 NO RMS Displacement 0.056493 0.001200 NO Predicted change in Energy=-1.206871D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.765766 0.564939 0.063150 2 6 0 -0.700607 0.539234 0.109571 3 6 0 1.532744 -0.517254 -0.058031 4 6 0 -1.448780 -0.419656 0.672685 5 1 0 1.140562 -1.520555 -0.141254 6 1 0 -2.529719 -0.384793 0.703314 7 1 0 -1.040607 -1.300570 1.148307 8 1 0 2.611259 -0.473653 -0.102046 9 1 0 -1.160269 1.423651 -0.351184 10 1 0 1.199795 1.569182 0.119058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467333 0.000000 3 C 1.331946 2.476311 0.000000 4 C 2.499034 1.340272 3.071312 0.000000 5 H 2.128740 2.774085 1.080438 2.929021 0.000000 6 H 3.488843 2.133544 4.135312 1.081935 3.933728 7 H 2.814369 2.139966 2.948046 1.081126 2.543395 8 H 2.124101 3.469752 1.080292 4.133647 1.805682 9 H 2.149110 1.098079 3.332473 2.128221 3.742491 10 H 1.095450 2.161577 2.120243 3.358114 3.101248 6 7 8 9 10 6 H 0.000000 7 H 1.803919 0.000000 8 H 5.204436 3.947568 0.000000 9 H 2.501566 3.111941 4.229215 0.000000 10 H 4.250724 3.783416 2.492848 2.410853 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 0.732397 0.554515 0.117974 2 6 0 -0.715693 0.553432 -0.118881 3 6 0 1.526765 -0.496291 -0.079170 4 6 0 -1.540333 -0.484002 0.081190 5 1 0 1.174499 -1.451192 -0.441687 6 1 0 -2.608033 -0.431432 -0.085654 7 1 0 -1.214415 -1.453589 0.431208 8 1 0 2.593277 -0.469295 0.090700 9 1 0 -1.095034 1.524541 -0.463593 10 1 0 1.130894 1.515045 0.462348 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2711253 5.6557587 4.5746138 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 70.5813179270 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 Lowest energy 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 -0.000022 -0.000048 0.000100 Ang= -0.01 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000843 0.000265 0.000089 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.466972676729E-01 A.U. after 9 cycles NFock= 8 Conv=0.93D-08 -V/T= 1.0036 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 -0.001005044 0.000586361 0.000752743 2 6 -0.006838659 -0.002046810 0.003113715 3 6 0.002199816 -0.001611633 -0.001225177 4 6 0.004846029 0.005782199 -0.003573963 5 1 0.000034299 -0.000445003 0.000497163 6 1 0.001191469 0.000245830 -0.000515444 7 1 0.000492906 0.000798404 -0.000319879 8 1 0.000167399 -0.000326922 0.000166701 9 1 -0.001189165 -0.002188115 0.000647321 10 1 0.000100950 -0.000794311 0.000456821 ------------------------------------------------------------------- Cartesian Forces: Max 0.006838659 RMS 0.002250995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010381919 RMS 0.002162282 Search for a local minimum. Step number 8 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 5 7 6 8 ITU= 0 -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00266 0.01167 0.02008 0.02119 0.02869 Eigenvalues --- 0.02950 0.04620 0.13330 0.15976 0.15995 Eigenvalues --- 0.16000 0.16031 0.16361 0.19615 0.21959 Eigenvalues --- 0.34807 0.35892 0.35922 0.35943 0.36099 Eigenvalues --- 0.36702 0.37480 0.58275 0.88057 RFO step: Lambda=-3.72907763D-04 EMin= 2.65701081D-03 Quartic linear search produced a step of 0.00273. Iteration 1 RMS(Cart)= 0.01658331 RMS(Int)= 0.00015304 Iteration 2 RMS(Cart)= 0.00017496 RMS(Int)= 0.00004897 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004897 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77286 0.00143 0.00001 0.00871 0.00872 2.78157 R2 2.51701 0.00337 0.00000 0.00709 0.00709 2.52410 R3 2.07010 -0.00066 0.00000 -0.00251 -0.00251 2.06759 R4 2.53275 -0.01038 0.00001 -0.01062 -0.01062 2.52213 R5 2.07507 -0.00154 0.00000 -0.00434 -0.00434 2.07073 R6 2.04173 0.00036 0.00000 0.00133 0.00133 2.04306 R7 2.04146 0.00015 0.00000 0.00057 0.00057 2.04203 R8 2.04456 -0.00120 0.00000 -0.00248 -0.00248 2.04208 R9 2.04303 -0.00061 0.00000 -0.00058 -0.00058 2.04245 A1 2.17014 0.00049 0.00000 0.00328 0.00327 2.17341 A2 1.99369 0.00014 0.00000 0.00270 0.00269 1.99638 A3 2.11921 -0.00063 0.00000 -0.00589 -0.00589 2.11332 A4 2.19406 -0.00329 0.00000 -0.01741 -0.01748 2.17657 A5 1.97246 0.00373 0.00000 0.02325 0.02318 1.99564 A6 2.11631 -0.00043 0.00000 -0.00527 -0.00534 2.11096 A7 2.15612 0.00001 0.00000 0.00048 0.00042 2.15654 A8 2.14814 0.00033 0.00000 0.00238 0.00232 2.15046 A9 1.97875 -0.00032 0.00000 -0.00249 -0.00256 1.97619 A10 2.14904 -0.00013 0.00000 0.00115 0.00114 2.15018 A11 2.16161 -0.00073 0.00000 -0.00424 -0.00425 2.15736 A12 1.97251 0.00086 0.00000 0.00306 0.00306 1.97557 D1 0.60650 -0.00020 0.00000 -0.00160 -0.00169 0.60482 D2 -2.56407 0.00026 0.00001 0.02140 0.02148 -2.54259 D3 -2.55353 0.00000 0.00000 0.00375 0.00367 -2.54985 D4 0.55909 0.00045 0.00001 0.02674 0.02684 0.58592 D5 0.00830 -0.00035 0.00000 -0.01359 -0.01359 -0.00529 D6 3.12833 0.00028 0.00001 0.00858 0.00858 3.13691 D7 -3.11359 -0.00057 0.00000 -0.01940 -0.01939 -3.13298 D8 0.00644 0.00007 0.00001 0.00277 0.00279 0.00923 D9 3.11561 0.00052 0.00008 0.01758 0.01759 3.13320 D10 -0.01739 0.00038 -0.00008 0.02329 0.02314 0.00575 D11 0.00522 -0.00003 0.00007 -0.00758 -0.00744 -0.00221 D12 -3.12777 -0.00017 -0.00009 -0.00187 -0.00189 -3.12966 Item Value Threshold Converged? Maximum Force 0.010382 0.000450 NO RMS Force 0.002162 0.000300 NO Maximum Displacement 0.044026 0.001800 NO RMS Displacement 0.016591 0.001200 NO Predicted change in Energy=-1.872809D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.763615 0.566709 0.065075 2 6 0 -0.707546 0.551648 0.110707 3 6 0 1.528248 -0.520934 -0.063225 4 6 0 -1.440702 -0.413794 0.669009 5 1 0 1.132424 -1.523956 -0.141527 6 1 0 -2.520863 -0.396270 0.695228 7 1 0 -1.017309 -1.283814 1.150642 8 1 0 2.607661 -0.484792 -0.098562 9 1 0 -1.182844 1.421277 -0.356809 10 1 0 1.207459 1.564450 0.133030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471945 0.000000 3 C 1.335699 2.485852 0.000000 4 C 2.486993 1.334653 3.059790 0.000000 5 H 2.132976 2.785182 1.081140 2.917260 0.000000 6 H 3.480261 2.127988 4.121419 1.080621 3.913865 7 H 2.788294 2.132215 2.921527 1.080818 2.519666 8 H 2.129069 3.479741 1.080595 4.121098 1.805002 9 H 2.167250 1.095781 3.347894 2.118084 3.752494 10 H 1.094122 2.166451 2.119020 3.348654 3.101494 6 7 8 9 10 6 H 0.000000 7 H 1.804387 0.000000 8 H 5.190347 3.916549 0.000000 9 H 2.490091 3.101182 4.250614 0.000000 10 H 4.249809 3.754695 2.492707 2.444175 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 0.726871 0.558297 0.118804 2 6 0 -0.726039 0.557355 -0.117147 3 6 0 1.527546 -0.491328 -0.084414 4 6 0 -1.527688 -0.490884 0.082481 5 1 0 1.177252 -1.450180 -0.440447 6 1 0 -2.593763 -0.462108 -0.091874 7 1 0 -1.181476 -1.448189 0.445622 8 1 0 2.593322 -0.465707 0.092087 9 1 0 -1.125858 1.512182 -0.476572 10 1 0 1.126384 1.513361 0.472844 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1545778 5.6810662 4.5894401 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 70.6040965805 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= 0.999995 0.000242 -0.000618 -0.002954 Ang= 0.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.465228479564E-01 A.U. after 12 cycles NFock= 11 Conv=0.29D-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 -0.000358917 -0.001741078 0.000122677 2 6 0.000564376 -0.000233489 -0.000857077 3 6 -0.001370426 0.001583685 0.000732436 4 6 0.000756286 0.000872933 0.000217333 5 1 -0.000017063 0.000203341 -0.000213526 6 1 0.000250075 0.000023726 -0.000136523 7 1 0.000095524 -0.000056387 -0.000100768 8 1 -0.000331771 0.000128299 -0.000241624 9 1 0.000577243 -0.000593289 0.000390960 10 1 -0.000165327 -0.000187740 0.000086114 ------------------------------------------------------------------- Cartesian Forces: Max 0.001741078 RMS 0.000629048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002570465 RMS 0.000690860 Search for a local minimum. Step number 9 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 5 7 6 8 9 DE= -1.74D-04 DEPred=-1.87D-04 R= 9.31D-01 TightC=F SS= 1.41D+00 RLast= 6.31D-02 DXNew= 2.0182D+00 1.8930D-01 Trust test= 9.31D-01 RLast= 6.31D-02 DXMaxT set to 1.20D+00 ITU= 1 0 -1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00266 0.01108 0.02020 0.02113 0.02869 Eigenvalues --- 0.03178 0.04309 0.12811 0.15985 0.15999 Eigenvalues --- 0.16011 0.16076 0.16408 0.19012 0.22147 Eigenvalues --- 0.35673 0.35892 0.35925 0.35982 0.36514 Eigenvalues --- 0.37323 0.40126 0.66412 0.80218 RFO step: Lambda=-4.03075879D-05 EMin= 2.66125488D-03 Quartic linear search produced a step of -0.06117. Iteration 1 RMS(Cart)= 0.00812946 RMS(Int)= 0.00003613 Iteration 2 RMS(Cart)= 0.00004751 RMS(Int)= 0.00000481 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000481 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78157 -0.00226 -0.00053 -0.00394 -0.00447 2.77710 R2 2.52410 -0.00257 -0.00043 -0.00277 -0.00320 2.52090 R3 2.06759 -0.00023 0.00015 -0.00100 -0.00084 2.06675 R4 2.52213 -0.00122 0.00065 -0.00162 -0.00097 2.52115 R5 2.07073 -0.00089 0.00027 -0.00266 -0.00239 2.06833 R6 2.04306 -0.00017 -0.00008 -0.00020 -0.00028 2.04277 R7 2.04203 -0.00032 -0.00004 -0.00071 -0.00075 2.04128 R8 2.04208 -0.00025 0.00015 -0.00085 -0.00069 2.04138 R9 2.04245 0.00004 0.00004 0.00022 0.00025 2.04270 A1 2.17341 -0.00040 -0.00020 -0.00106 -0.00126 2.17216 A2 1.99638 0.00012 -0.00016 0.00072 0.00056 1.99694 A3 2.11332 0.00028 0.00036 0.00032 0.00068 2.11400 A4 2.17657 -0.00071 0.00107 -0.00546 -0.00439 2.17218 A5 1.99564 0.00013 -0.00142 0.00371 0.00230 1.99793 A6 2.11096 0.00057 0.00033 0.00174 0.00207 2.11303 A7 2.15654 -0.00002 -0.00003 -0.00001 -0.00005 2.15649 A8 2.15046 -0.00011 -0.00014 -0.00025 -0.00040 2.15005 A9 1.97619 0.00013 0.00016 0.00027 0.00041 1.97660 A10 2.15018 -0.00006 -0.00007 0.00001 -0.00007 2.15011 A11 2.15736 -0.00006 0.00026 -0.00071 -0.00046 2.15691 A12 1.97557 0.00012 -0.00019 0.00078 0.00059 1.97616 D1 0.60482 0.00025 0.00010 0.01441 0.01452 0.61933 D2 -2.54259 0.00006 -0.00131 0.01224 0.01092 -2.53167 D3 -2.54985 0.00020 -0.00022 0.01306 0.01284 -2.53702 D4 0.58592 0.00001 -0.00164 0.01088 0.00924 0.59516 D5 -0.00529 0.00017 0.00083 0.00320 0.00403 -0.00126 D6 3.13691 -0.00025 -0.00052 -0.00619 -0.00672 3.13019 D7 -3.13298 0.00023 0.00119 0.00464 0.00583 -3.12715 D8 0.00923 -0.00020 -0.00017 -0.00476 -0.00493 0.00430 D9 3.13320 -0.00002 -0.00108 0.00602 0.00495 3.13815 D10 0.00575 -0.00020 -0.00142 -0.00190 -0.00331 0.00244 D11 -0.00221 0.00019 0.00045 0.00832 0.00878 0.00656 D12 -3.12966 0.00001 0.00012 0.00041 0.00052 -3.12914 Item Value Threshold Converged? Maximum Force 0.002570 0.000450 NO RMS Force 0.000691 0.000300 NO Maximum Displacement 0.019636 0.001800 NO RMS Displacement 0.008126 0.001200 NO Predicted change in Energy=-2.090957D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.762308 0.566068 0.068719 2 6 0 -0.706687 0.551553 0.107549 3 6 0 1.524613 -0.520790 -0.062412 4 6 0 -1.437385 -0.411442 0.672033 5 1 0 1.127268 -1.522111 -0.151918 6 1 0 -2.517402 -0.399862 0.691471 7 1 0 -1.011527 -1.277158 1.159512 8 1 0 2.603618 -0.485365 -0.098783 9 1 0 -1.181342 1.416982 -0.365418 10 1 0 1.206680 1.562647 0.142814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469580 0.000000 3 C 1.334004 2.481433 0.000000 4 C 2.481565 1.334137 3.053654 0.000000 5 H 2.131283 2.780430 1.080989 2.913748 0.000000 6 H 3.475246 2.127168 4.113497 1.080254 3.905684 7 H 2.780971 2.131604 2.914996 1.080951 2.520772 8 H 2.126968 3.475039 1.080199 4.114527 1.804792 9 H 2.165711 1.094515 3.342001 2.117781 3.743465 10 H 1.093676 2.164377 2.117524 3.341883 3.099823 6 7 8 9 10 6 H 0.000000 7 H 1.804542 0.000000 8 H 5.182341 3.908902 0.000000 9 H 2.490581 3.100426 4.244520 0.000000 10 H 4.245144 3.744143 2.490815 2.445847 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 0.724905 0.557056 0.121702 2 6 0 -0.724583 0.557503 -0.120476 3 6 0 1.524335 -0.490653 -0.085141 4 6 0 -1.524565 -0.490185 0.085191 5 1 0 1.175112 -1.445407 -0.452601 6 1 0 -2.589072 -0.466203 -0.097013 7 1 0 -1.176729 -1.444624 0.454667 8 1 0 2.589882 -0.465132 0.090319 9 1 0 -1.123048 1.509406 -0.485260 10 1 0 1.123308 1.509640 0.482236 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1631689 5.7004005 4.6076592 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 70.6510091934 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 -0.000090 -0.000005 -0.000090 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.464997709350E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-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 0.000051407 0.000154786 0.000097812 2 6 -0.000447161 -0.000104816 -0.000313434 3 6 0.000016763 -0.000108710 -0.000239051 4 6 0.000005390 0.000009239 -0.000005689 5 1 0.000017107 -0.000027445 0.000037847 6 1 0.000032891 0.000086579 0.000132163 7 1 0.000028163 0.000007726 0.000032434 8 1 0.000000140 -0.000016338 0.000040566 9 1 0.000255699 -0.000170822 0.000025878 10 1 0.000039601 0.000169800 0.000191473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000447161 RMS 0.000142522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000257139 RMS 0.000106310 Search for a local minimum. Step number 10 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 5 7 6 8 9 10 DE= -2.31D-05 DEPred=-2.09D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.97D-02 DXNew= 2.0182D+00 8.9164D-02 Trust test= 1.10D+00 RLast= 2.97D-02 DXMaxT set to 1.20D+00 ITU= 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00272 0.00754 0.01966 0.02122 0.02887 Eigenvalues --- 0.03229 0.04717 0.13656 0.15979 0.16001 Eigenvalues --- 0.16013 0.16060 0.16356 0.18705 0.22055 Eigenvalues --- 0.35441 0.35891 0.35923 0.35981 0.36317 Eigenvalues --- 0.37490 0.40938 0.69391 0.82130 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-1.69259016D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.11474 -0.11474 Iteration 1 RMS(Cart)= 0.00957101 RMS(Int)= 0.00004252 Iteration 2 RMS(Cart)= 0.00006855 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77710 0.00012 -0.00051 -0.00016 -0.00068 2.77643 R2 2.52090 0.00016 -0.00037 -0.00006 -0.00042 2.52048 R3 2.06675 0.00018 -0.00010 0.00023 0.00014 2.06688 R4 2.52115 -0.00004 -0.00011 -0.00104 -0.00115 2.52000 R5 2.06833 -0.00026 -0.00027 -0.00142 -0.00170 2.06664 R6 2.04277 0.00002 -0.00003 0.00007 0.00004 2.04281 R7 2.04128 0.00000 -0.00009 -0.00013 -0.00022 2.04106 R8 2.04138 -0.00003 -0.00008 -0.00034 -0.00042 2.04096 R9 2.04270 0.00002 0.00003 0.00011 0.00014 2.04284 A1 2.17216 -0.00006 -0.00014 -0.00051 -0.00065 2.17151 A2 1.99694 -0.00001 0.00006 0.00001 0.00007 1.99701 A3 2.11400 0.00008 0.00008 0.00052 0.00060 2.11459 A4 2.17218 0.00002 -0.00050 -0.00168 -0.00218 2.17000 A5 1.99793 -0.00018 0.00026 0.00016 0.00043 1.99836 A6 2.11303 0.00016 0.00024 0.00151 0.00175 2.11478 A7 2.15649 0.00002 -0.00001 0.00013 0.00012 2.15661 A8 2.15005 0.00000 -0.00005 0.00009 0.00004 2.15010 A9 1.97660 -0.00002 0.00005 -0.00021 -0.00016 1.97644 A10 2.15011 0.00000 -0.00001 0.00005 0.00004 2.15015 A11 2.15691 -0.00002 -0.00005 -0.00051 -0.00056 2.15634 A12 1.97616 0.00002 0.00007 0.00045 0.00052 1.97667 D1 0.61933 0.00019 0.00167 0.01608 0.01774 0.63708 D2 -2.53167 0.00006 0.00125 0.01586 0.01712 -2.51456 D3 -2.53702 0.00022 0.00147 0.01758 0.01906 -2.51796 D4 0.59516 0.00008 0.00106 0.01737 0.01843 0.61359 D5 -0.00126 -0.00002 0.00046 0.00211 0.00257 0.00131 D6 3.13019 0.00005 -0.00077 0.00384 0.00307 3.13326 D7 -3.12715 -0.00005 0.00067 0.00051 0.00118 -3.12597 D8 0.00430 0.00002 -0.00057 0.00224 0.00168 0.00597 D9 3.13815 -0.00021 0.00057 -0.01334 -0.01278 3.12538 D10 0.00244 -0.00004 -0.00038 -0.01098 -0.01136 -0.00892 D11 0.00656 -0.00006 0.00101 -0.01311 -0.01210 -0.00554 D12 -3.12914 0.00010 0.00006 -0.01075 -0.01069 -3.13983 Item Value Threshold Converged? Maximum Force 0.000257 0.000450 YES RMS Force 0.000106 0.000300 YES Maximum Displacement 0.027000 0.001800 NO RMS Displacement 0.009574 0.001200 NO Predicted change in Energy=-6.881472D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.761436 0.565294 0.071025 2 6 0 -0.707349 0.549514 0.103166 3 6 0 1.524239 -0.520342 -0.064969 4 6 0 -1.436858 -0.409492 0.674496 5 1 0 1.127402 -1.520777 -0.166126 6 1 0 -2.516494 -0.395244 0.700002 7 1 0 -1.009746 -1.273956 1.163266 8 1 0 2.603365 -0.484960 -0.093567 9 1 0 -1.180759 1.408999 -0.379706 10 1 0 1.204908 1.561487 0.155980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469222 0.000000 3 C 1.333780 2.480493 0.000000 4 C 2.479291 1.333527 3.054045 0.000000 5 H 2.131166 2.779377 1.081010 2.918395 0.000000 6 H 3.473193 2.126449 4.114407 1.080031 3.910879 7 H 2.777214 2.130798 2.915060 1.081027 2.528953 8 H 2.126694 3.474143 1.080085 4.113273 1.804619 9 H 2.164975 1.093616 3.337429 2.117508 3.735882 10 H 1.093748 2.164164 2.117736 3.336547 3.100019 6 7 8 9 10 6 H 0.000000 7 H 1.804726 0.000000 8 H 5.181771 3.905984 0.000000 9 H 2.491034 3.099719 4.241291 0.000000 10 H 4.239527 3.736182 2.491165 2.449820 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 0.723440 0.556109 0.124768 2 6 0 -0.724429 0.556130 -0.124807 3 6 0 1.524889 -0.488840 -0.086723 4 6 0 -1.524192 -0.489658 0.087322 5 1 0 1.179016 -1.440231 -0.465947 6 1 0 -2.589447 -0.464756 -0.088969 7 1 0 -1.175097 -1.443242 0.458036 8 1 0 2.588994 -0.464554 0.096785 9 1 0 -1.119968 1.504315 -0.499628 10 1 0 1.118250 1.506019 0.496360 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1925633 5.6981074 4.6136771 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 70.6621270171 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 -0.000085 0.000118 -0.000255 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.464935019799E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-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 0.000381266 0.000262624 -0.000091148 2 6 -0.000144227 0.000136807 -0.000478700 3 6 0.000204585 -0.000283118 -0.000243391 4 6 -0.000437241 -0.000484531 0.000362859 5 1 0.000004382 -0.000023731 0.000063729 6 1 -0.000114837 -0.000110633 -0.000101234 7 1 -0.000020981 0.000090410 0.000254045 8 1 0.000071000 -0.000018209 -0.000015956 9 1 0.000034059 0.000283852 0.000051996 10 1 0.000021993 0.000146530 0.000197801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000484531 RMS 0.000223219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000897419 RMS 0.000242418 Search for a local minimum. Step number 11 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 5 7 6 8 9 10 11 DE= -6.27D-06 DEPred=-6.88D-06 R= 9.11D-01 TightC=F SS= 1.41D+00 RLast= 4.36D-02 DXNew= 2.0182D+00 1.3071D-01 Trust test= 9.11D-01 RLast= 4.36D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00120 0.01282 0.02016 0.02143 0.02873 Eigenvalues --- 0.03256 0.04574 0.14159 0.15934 0.16005 Eigenvalues --- 0.16019 0.16058 0.16362 0.19261 0.22138 Eigenvalues --- 0.35508 0.35901 0.35926 0.35982 0.36326 Eigenvalues --- 0.37425 0.42907 0.70552 1.00447 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-4.40677709D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.74253 0.86752 -0.61005 Iteration 1 RMS(Cart)= 0.02448336 RMS(Int)= 0.00029045 Iteration 2 RMS(Cart)= 0.00040051 RMS(Int)= 0.00001025 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00001025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77643 0.00069 -0.00255 0.00132 -0.00124 2.77519 R2 2.52048 0.00044 -0.00185 0.00095 -0.00089 2.51958 R3 2.06688 0.00016 -0.00055 0.00050 -0.00005 2.06683 R4 2.52000 0.00090 -0.00030 -0.00104 -0.00133 2.51867 R5 2.06664 0.00019 -0.00102 -0.00307 -0.00409 2.06255 R6 2.04281 0.00001 -0.00018 0.00029 0.00011 2.04292 R7 2.04106 0.00007 -0.00040 -0.00015 -0.00055 2.04052 R8 2.04096 0.00011 -0.00032 -0.00084 -0.00115 2.03981 R9 2.04284 0.00003 0.00012 0.00022 0.00033 2.04318 A1 2.17151 0.00008 -0.00060 -0.00050 -0.00110 2.17040 A2 1.99701 -0.00009 0.00032 0.00001 0.00033 1.99734 A3 2.11459 0.00001 0.00026 0.00053 0.00079 2.11538 A4 2.17000 0.00025 -0.00212 -0.00411 -0.00626 2.16375 A5 1.99836 -0.00025 0.00129 0.00175 0.00301 2.00138 A6 2.11478 0.00000 0.00081 0.00224 0.00302 2.11780 A7 2.15661 0.00000 -0.00006 0.00034 0.00027 2.15688 A8 2.15010 0.00002 -0.00026 0.00043 0.00016 2.15026 A9 1.97644 -0.00002 0.00029 -0.00073 -0.00044 1.97600 A10 2.15015 0.00003 -0.00005 0.00017 0.00011 2.15026 A11 2.15634 0.00003 -0.00013 -0.00124 -0.00138 2.15496 A12 1.97667 -0.00006 0.00023 0.00108 0.00130 1.97797 D1 0.63708 0.00019 0.00429 0.04342 0.04770 0.68478 D2 -2.51456 0.00008 0.00225 0.03109 0.03335 -2.48121 D3 -2.51796 0.00019 0.00292 0.04655 0.04948 -2.46848 D4 0.61359 0.00008 0.00089 0.03423 0.03512 0.64871 D5 0.00131 -0.00005 0.00180 0.00198 0.00378 0.00509 D6 3.13326 -0.00001 -0.00489 0.00742 0.00254 3.13580 D7 -3.12597 -0.00006 0.00325 -0.00135 0.00190 -3.12407 D8 0.00597 -0.00001 -0.00344 0.00409 0.00065 0.00663 D9 3.12538 0.00006 0.00631 -0.00108 0.00522 3.13060 D10 -0.00892 0.00016 0.00091 -0.00082 0.00009 -0.00883 D11 -0.00554 0.00019 0.00847 0.01203 0.02050 0.01497 D12 -3.13983 0.00029 0.00307 0.01230 0.01537 -3.12446 Item Value Threshold Converged? Maximum Force 0.000897 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.072147 0.001800 NO RMS Displacement 0.024499 0.001200 NO Predicted change in Energy=-2.029155D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.759792 0.562074 0.076841 2 6 0 -0.708589 0.544782 0.092619 3 6 0 1.523424 -0.520420 -0.074095 4 6 0 -1.435969 -0.403465 0.682669 5 1 0 1.127624 -1.517963 -0.204304 6 1 0 -2.515308 -0.398594 0.695052 7 1 0 -1.005686 -1.251450 1.197235 8 1 0 2.602562 -0.485470 -0.088064 9 1 0 -1.179564 1.394939 -0.404055 10 1 0 1.201857 1.556091 0.189672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468568 0.000000 3 C 1.333307 2.478776 0.000000 4 C 2.473997 1.332821 3.056857 0.000000 5 H 2.130938 2.777546 1.081066 2.932719 0.000000 6 H 3.468624 2.125352 4.113124 1.079421 3.915710 7 H 2.767863 2.129529 2.923538 1.081203 2.566389 8 H 2.126110 3.472432 1.079794 4.112236 1.804160 9 H 2.164723 1.091453 3.329206 2.116829 3.721292 10 H 1.093719 2.163786 2.117752 3.322805 3.100086 6 7 8 9 10 6 H 0.000000 7 H 1.805135 0.000000 8 H 5.178167 3.906171 0.000000 9 H 2.491789 3.098021 4.235595 0.000000 10 H 4.230074 3.710891 2.491401 2.459603 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 0.720004 0.552756 0.132766 2 6 0 -0.723781 0.552979 -0.135886 3 6 0 1.526982 -0.484548 -0.091942 4 6 0 -1.524233 -0.487690 0.093671 5 1 0 1.189754 -1.427008 -0.500294 6 1 0 -2.586111 -0.470503 -0.099384 7 1 0 -1.176778 -1.430622 0.492614 8 1 0 2.587901 -0.462469 0.107853 9 1 0 -1.114625 1.494849 -0.524978 10 1 0 1.106030 1.494768 0.532540 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2595279 5.6857141 4.6271458 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 70.6791853935 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 -0.000114 0.000365 -0.000579 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.464877424710E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-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 0.000991262 0.000828022 -0.000180333 2 6 0.000243457 0.000385979 0.000652559 3 6 0.000427962 -0.000687133 -0.000408417 4 6 -0.000974911 -0.001388145 0.000279932 5 1 -0.000049578 -0.000019927 0.000152782 6 1 -0.000444265 -0.000035049 0.000234267 7 1 -0.000135406 -0.000043469 0.000099464 8 1 0.000245428 -0.000012624 -0.000049361 9 1 -0.000345120 0.000756535 -0.000954853 10 1 0.000041172 0.000215811 0.000173960 ------------------------------------------------------------------- Cartesian Forces: Max 0.001388145 RMS 0.000521761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002163549 RMS 0.000595124 Search for a local minimum. Step number 12 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 5 7 6 8 9 10 11 12 DE= -5.76D-06 DEPred=-2.03D-05 R= 2.84D-01 Trust test= 2.84D-01 RLast= 8.87D-02 DXMaxT set to 1.20D+00 ITU= 0 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00203 0.01610 0.02091 0.02161 0.02904 Eigenvalues --- 0.03246 0.04166 0.12815 0.15938 0.16007 Eigenvalues --- 0.16042 0.16064 0.16406 0.19282 0.22138 Eigenvalues --- 0.35808 0.35902 0.35926 0.35983 0.36695 Eigenvalues --- 0.37437 0.45146 0.68395 0.97601 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-1.35849571D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.75532 0.23834 -0.21656 0.22290 Iteration 1 RMS(Cart)= 0.00514861 RMS(Int)= 0.00001064 Iteration 2 RMS(Cart)= 0.00001211 RMS(Int)= 0.00000343 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77519 0.00166 0.00130 0.00047 0.00177 2.77696 R2 2.51958 0.00098 0.00094 -0.00063 0.00030 2.51989 R3 2.06683 0.00023 0.00020 0.00035 0.00055 2.06738 R4 2.51867 0.00216 0.00055 0.00080 0.00135 2.52002 R5 2.06255 0.00117 0.00154 0.00039 0.00193 2.06448 R6 2.04292 0.00002 0.00004 -0.00011 -0.00008 2.04284 R7 2.04052 0.00025 0.00030 0.00005 0.00036 2.04087 R8 2.03981 0.00045 0.00044 0.00025 0.00069 2.04050 R9 2.04318 0.00003 -0.00014 0.00000 -0.00014 2.04304 A1 2.17040 0.00008 0.00055 -0.00074 -0.00019 2.17022 A2 1.99734 -0.00010 -0.00021 -0.00034 -0.00055 1.99679 A3 2.11538 0.00002 -0.00035 0.00106 0.00071 2.11609 A4 2.16375 0.00088 0.00252 0.00058 0.00311 2.16686 A5 2.00138 -0.00063 -0.00125 -0.00187 -0.00312 1.99826 A6 2.11780 -0.00025 -0.00121 0.00127 0.00007 2.11787 A7 2.15688 -0.00008 -0.00006 -0.00040 -0.00045 2.15643 A8 2.15026 0.00007 0.00005 0.00010 0.00015 2.15041 A9 1.97600 0.00001 0.00002 0.00028 0.00030 1.97629 A10 2.15026 0.00010 -0.00001 0.00011 0.00010 2.15036 A11 2.15496 0.00012 0.00044 -0.00013 0.00031 2.15527 A12 1.97797 -0.00021 -0.00045 0.00002 -0.00043 1.97754 D1 0.68478 0.00000 -0.01502 0.02172 0.00670 0.69148 D2 -2.48121 0.00025 -0.01070 0.02061 0.00990 -2.47131 D3 -2.46848 -0.00005 -0.01509 0.01944 0.00435 -2.46413 D4 0.64871 0.00020 -0.01077 0.01833 0.00755 0.65626 D5 0.00509 -0.00016 -0.00184 -0.00009 -0.00193 0.00317 D6 3.13580 -0.00006 0.00086 -0.00336 -0.00251 3.13329 D7 -3.12407 -0.00010 -0.00177 0.00235 0.00058 -3.12349 D8 0.00663 -0.00001 0.00093 -0.00092 0.00001 0.00663 D9 3.13060 -0.00002 -0.00230 -0.00234 -0.00464 3.12596 D10 -0.00883 0.00018 0.00079 -0.00042 0.00037 -0.00846 D11 0.01497 -0.00028 -0.00690 -0.00112 -0.00801 0.00695 D12 -3.12446 -0.00008 -0.00381 0.00081 -0.00300 -3.12747 Item Value Threshold Converged? Maximum Force 0.002164 0.000450 NO RMS Force 0.000595 0.000300 NO Maximum Displacement 0.011111 0.001800 NO RMS Displacement 0.005149 0.001200 NO Predicted change in Energy=-9.175641D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.761060 0.561493 0.078993 2 6 0 -0.708250 0.542385 0.093257 3 6 0 1.526012 -0.519705 -0.075912 4 6 0 -1.438937 -0.403957 0.683899 5 1 0 1.130911 -1.517093 -0.209067 6 1 0 -2.518609 -0.395460 0.696979 7 1 0 -1.011565 -1.251190 1.201962 8 1 0 2.605282 -0.483480 -0.090961 9 1 0 -1.177133 1.391205 -0.409889 10 1 0 1.201374 1.556323 0.194308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469504 0.000000 3 C 1.333468 2.479632 0.000000 4 C 2.477497 1.333538 3.062945 0.000000 5 H 2.130795 2.777653 1.081026 2.939486 0.000000 6 H 3.471872 2.126366 4.119679 1.079785 3.924025 7 H 2.772919 2.130290 2.933825 1.081129 2.579130 8 H 2.126501 3.473590 1.079983 4.118549 1.804460 9 H 2.164260 1.092476 3.327178 2.118377 3.718278 10 H 1.094011 2.164474 2.118561 3.324701 3.100575 6 7 8 9 10 6 H 0.000000 7 H 1.805122 0.000000 8 H 5.184868 3.916965 0.000000 9 H 2.493368 3.099634 4.233536 0.000000 10 H 4.230887 3.714107 2.492616 2.459597 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 0.721219 0.551583 0.134680 2 6 0 -0.723023 0.551693 -0.136625 3 6 0 1.529249 -0.484593 -0.092395 4 6 0 -1.528051 -0.486242 0.093468 5 1 0 1.192479 -1.426170 -0.503048 6 1 0 -2.590377 -0.464665 -0.098713 7 1 0 -1.185282 -1.429266 0.496029 8 1 0 2.590404 -0.462023 0.107118 9 1 0 -1.109409 1.493768 -0.532486 10 1 0 1.105819 1.493716 0.536336 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2956282 5.6660883 4.6181306 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 70.6521648547 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 0.000040 0.000199 0.000405 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.464727449052E-01 A.U. after 10 cycles NFock= 9 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 0.000434721 0.000477003 -0.000214106 2 6 0.000075940 0.000026979 0.000602739 3 6 0.000257509 -0.000377137 -0.000362711 4 6 -0.000272440 -0.000378199 0.000102629 5 1 -0.000041195 -0.000039586 0.000169602 6 1 -0.000211024 -0.000078164 0.000016187 7 1 -0.000066496 -0.000011958 0.000041117 8 1 0.000127462 -0.000012158 -0.000007990 9 1 -0.000266771 0.000386090 -0.000558088 10 1 -0.000037706 0.000007130 0.000210622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000602739 RMS 0.000263515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000743397 RMS 0.000260976 Search for a local minimum. Step number 13 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 5 7 6 8 9 10 11 12 13 DE= -1.50D-05 DEPred=-9.18D-06 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 1.88D-02 DXNew= 2.0182D+00 5.6512D-02 Trust test= 1.63D+00 RLast= 1.88D-02 DXMaxT set to 1.20D+00 ITU= 1 0 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00112 0.01774 0.02044 0.02214 0.02999 Eigenvalues --- 0.03279 0.04678 0.12480 0.15936 0.16011 Eigenvalues --- 0.16018 0.16155 0.16354 0.18427 0.22096 Eigenvalues --- 0.35091 0.35916 0.35930 0.35983 0.36309 Eigenvalues --- 0.37737 0.41875 0.70191 0.79821 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-4.55220337D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.36190 -0.86520 -0.30566 -0.28516 0.09411 Iteration 1 RMS(Cart)= 0.03387794 RMS(Int)= 0.00047521 Iteration 2 RMS(Cart)= 0.00067966 RMS(Int)= 0.00000358 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77696 0.00074 0.00209 0.00015 0.00224 2.77920 R2 2.51989 0.00057 0.00019 -0.00035 -0.00016 2.51973 R3 2.06738 0.00001 0.00083 -0.00033 0.00050 2.06789 R4 2.52002 0.00070 0.00105 -0.00061 0.00045 2.52047 R5 2.06448 0.00067 0.00050 0.00087 0.00137 2.06585 R6 2.04284 0.00003 -0.00002 0.00004 0.00002 2.04287 R7 2.04087 0.00013 0.00024 0.00008 0.00033 2.04120 R8 2.04050 0.00021 0.00035 0.00022 0.00057 2.04106 R9 2.04304 0.00000 -0.00002 -0.00001 -0.00003 2.04301 A1 2.17022 0.00000 -0.00081 -0.00134 -0.00215 2.16807 A2 1.99679 -0.00005 -0.00062 -0.00023 -0.00086 1.99593 A3 2.11609 0.00005 0.00141 0.00160 0.00301 2.11910 A4 2.16686 0.00035 0.00113 -0.00086 0.00026 2.16712 A5 1.99826 -0.00020 -0.00288 -0.00014 -0.00304 1.99522 A6 2.11787 -0.00014 0.00174 0.00111 0.00284 2.12071 A7 2.15643 -0.00006 -0.00045 -0.00067 -0.00112 2.15531 A8 2.15041 0.00005 0.00033 0.00033 0.00066 2.15107 A9 1.97629 0.00001 0.00011 0.00038 0.00049 1.97679 A10 2.15036 0.00005 0.00020 0.00042 0.00062 2.15098 A11 2.15527 0.00005 -0.00033 -0.00025 -0.00058 2.15469 A12 1.97754 -0.00010 0.00010 -0.00015 -0.00005 1.97749 D1 0.69148 -0.00002 0.03484 0.02793 0.06278 0.75426 D2 -2.47131 0.00017 0.03229 0.03411 0.06641 -2.40490 D3 -2.46413 0.00000 0.03293 0.03045 0.06339 -2.40074 D4 0.65626 0.00020 0.03038 0.03664 0.06702 0.72329 D5 0.00317 -0.00013 -0.00064 -0.00546 -0.00609 -0.00293 D6 3.13329 0.00001 -0.00093 -0.00105 -0.00198 3.13131 D7 -3.12349 -0.00016 0.00141 -0.00813 -0.00672 -3.13021 D8 0.00663 -0.00002 0.00112 -0.00372 -0.00260 0.00403 D9 3.12596 0.00013 -0.00663 0.00572 -0.00091 3.12505 D10 -0.00846 0.00013 -0.00131 0.00190 0.00060 -0.00786 D11 0.00695 -0.00008 -0.00387 -0.00086 -0.00472 0.00223 D12 -3.12747 -0.00008 0.00145 -0.00467 -0.00322 -3.13068 Item Value Threshold Converged? Maximum Force 0.000743 0.000450 NO RMS Force 0.000261 0.000300 YES Maximum Displacement 0.093283 0.001800 NO RMS Displacement 0.033934 0.001200 NO Predicted change in Energy=-1.430064D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.762284 0.557397 0.090089 2 6 0 -0.708204 0.533366 0.086379 3 6 0 1.530292 -0.517409 -0.091216 4 6 0 -1.443684 -0.397422 0.696018 5 1 0 1.136884 -1.510772 -0.255849 6 1 0 -2.523756 -0.392338 0.696113 7 1 0 -1.019870 -1.226693 1.245107 8 1 0 2.609799 -0.480137 -0.094603 9 1 0 -1.170672 1.364755 -0.452141 10 1 0 1.197071 1.549777 0.243672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470690 0.000000 3 C 1.333385 2.479220 0.000000 4 C 2.478936 1.333775 3.078744 0.000000 5 H 2.130099 2.774882 1.081038 2.967310 0.000000 6 H 3.473805 2.127188 4.131687 1.080084 3.944289 7 H 2.773647 2.130163 2.965159 1.081114 2.642945 8 H 2.126946 3.474060 1.080156 4.130696 1.804907 9 H 2.163830 1.093201 3.311800 2.120867 3.692154 10 H 1.094278 2.165157 2.120482 3.312067 3.101629 6 7 8 9 10 6 H 0.000000 7 H 1.805330 0.000000 8 H 5.194837 3.940389 0.000000 9 H 2.497338 3.101451 4.221780 0.000000 10 H 4.221500 3.691407 2.496153 2.474792 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 0.720153 0.545489 0.147211 2 6 0 -0.720551 0.545535 -0.148258 3 6 0 1.536212 -0.479736 -0.099522 4 6 0 -1.536079 -0.480321 0.099710 5 1 0 1.207986 -1.410799 -0.540013 6 1 0 -2.595408 -0.458641 -0.109895 7 1 0 -1.205610 -1.412242 0.536884 8 1 0 2.594533 -0.459299 0.115597 9 1 0 -1.091032 1.477925 -0.582403 10 1 0 1.091126 1.477252 0.584979 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4530525 5.6119224 4.6152637 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 70.6166810212 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 0.000047 0.000873 0.000300 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.464547823544E-01 A.U. after 12 cycles NFock= 11 Conv=0.38D-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 0.000012062 0.000229596 -0.000029073 2 6 0.000090997 -0.000200774 0.000461155 3 6 0.000121984 -0.000106664 0.000003584 4 6 0.000179435 0.000278851 -0.000170922 5 1 -0.000030148 -0.000035803 0.000008137 6 1 -0.000004708 -0.000054382 -0.000059578 7 1 -0.000025968 0.000001385 0.000007153 8 1 0.000000410 0.000008072 -0.000047190 9 1 -0.000251485 0.000088873 -0.000194567 10 1 -0.000092581 -0.000209154 0.000021301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000461155 RMS 0.000147645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000341732 RMS 0.000105211 Search for a local minimum. Step number 14 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 5 7 6 8 9 10 11 12 13 14 DE= -1.80D-05 DEPred=-1.43D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 2.0182D+00 3.9150D-01 Trust test= 1.26D+00 RLast= 1.31D-01 DXMaxT set to 1.20D+00 ITU= 1 1 0 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00093 0.01791 0.02051 0.02211 0.02916 Eigenvalues --- 0.03317 0.04527 0.12704 0.15955 0.16012 Eigenvalues --- 0.16019 0.16150 0.16403 0.18640 0.22119 Eigenvalues --- 0.35223 0.35923 0.35927 0.35985 0.36331 Eigenvalues --- 0.37835 0.41784 0.69679 0.79935 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-8.07415451D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.48466 -1.00996 0.38874 0.02885 0.10771 Iteration 1 RMS(Cart)= 0.01373598 RMS(Int)= 0.00008056 Iteration 2 RMS(Cart)= 0.00010966 RMS(Int)= 0.00000101 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77920 0.00001 0.00040 0.00008 0.00048 2.77968 R2 2.51973 0.00017 -0.00007 0.00018 0.00011 2.51984 R3 2.06789 -0.00022 -0.00005 -0.00060 -0.00065 2.06723 R4 2.52047 -0.00034 -0.00019 -0.00053 -0.00072 2.51975 R5 2.06585 0.00027 0.00039 0.00034 0.00073 2.06658 R6 2.04287 0.00004 0.00003 0.00014 0.00017 2.04304 R7 2.04120 0.00000 0.00007 -0.00008 -0.00001 2.04119 R8 2.04106 0.00000 0.00012 -0.00007 0.00005 2.04111 R9 2.04301 -0.00001 0.00000 0.00005 0.00005 2.04306 A1 2.16807 -0.00003 -0.00072 -0.00021 -0.00093 2.16714 A2 1.99593 0.00001 -0.00018 0.00012 -0.00005 1.99588 A3 2.11910 0.00002 0.00091 0.00006 0.00097 2.12008 A4 2.16712 -0.00001 -0.00042 -0.00024 -0.00066 2.16646 A5 1.99522 0.00016 -0.00029 0.00097 0.00067 1.99590 A6 2.12071 -0.00015 0.00074 -0.00070 0.00004 2.12075 A7 2.15531 -0.00002 -0.00036 -0.00005 -0.00041 2.15490 A8 2.15107 0.00001 0.00021 0.00001 0.00022 2.15129 A9 1.97679 0.00001 0.00016 0.00002 0.00018 1.97696 A10 2.15098 0.00000 0.00023 0.00001 0.00025 2.15122 A11 2.15469 0.00003 -0.00020 0.00013 -0.00006 2.15462 A12 1.97749 -0.00003 -0.00003 -0.00015 -0.00018 1.97732 D1 0.75426 -0.00003 0.01848 0.00573 0.02421 0.77847 D2 -2.40490 0.00008 0.02059 0.00748 0.02807 -2.37683 D3 -2.40074 -0.00003 0.01963 0.00378 0.02341 -2.37734 D4 0.72329 0.00008 0.02173 0.00553 0.02727 0.75055 D5 -0.00293 -0.00001 -0.00273 0.00105 -0.00168 -0.00461 D6 3.13131 -0.00004 -0.00032 -0.00324 -0.00356 3.12775 D7 -3.13021 -0.00001 -0.00395 0.00313 -0.00082 -3.13103 D8 0.00403 -0.00004 -0.00153 -0.00116 -0.00269 0.00134 D9 3.12505 0.00013 0.00266 0.00087 0.00353 3.12858 D10 -0.00786 0.00007 0.00131 0.00134 0.00265 -0.00522 D11 0.00223 0.00001 0.00042 -0.00102 -0.00060 0.00163 D12 -3.13068 -0.00006 -0.00093 -0.00055 -0.00148 -3.13217 Item Value Threshold Converged? Maximum Force 0.000342 0.000450 YES RMS Force 0.000105 0.000300 YES Maximum Displacement 0.037154 0.001800 NO RMS Displacement 0.013742 0.001200 NO Predicted change in Energy=-2.323844D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.762739 0.555797 0.095526 2 6 0 -0.707947 0.530562 0.084592 3 6 0 1.531589 -0.516630 -0.096413 4 6 0 -1.444903 -0.394137 0.700851 5 1 0 1.138479 -1.507913 -0.274359 6 1 0 -2.524984 -0.392487 0.693289 7 1 0 -1.022583 -1.215371 1.263063 8 1 0 2.611086 -0.479067 -0.097627 9 1 0 -1.169041 1.353485 -0.468686 10 1 0 1.195709 1.546285 0.263333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470943 0.000000 3 C 1.333443 2.478890 0.000000 4 C 2.478402 1.333397 3.083852 0.000000 5 H 2.129999 2.773718 1.081130 2.977481 0.000000 6 H 3.473569 2.127006 4.134589 1.080109 3.949871 7 H 2.772644 2.129805 2.976610 1.081139 2.668227 8 H 2.127120 3.473980 1.080151 4.134710 1.805084 9 H 2.164813 1.093585 3.305953 2.120872 3.681034 10 H 1.093933 2.165074 2.120814 3.305978 3.101695 6 7 8 9 10 6 H 0.000000 7 H 1.805267 0.000000 8 H 5.197332 3.949325 0.000000 9 H 2.497436 3.101520 4.217262 0.000000 10 H 4.217494 3.680628 2.497126 2.482955 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 0.719318 0.543062 0.152410 2 6 0 -0.719694 0.543227 -0.152410 3 6 0 1.538616 -0.477751 -0.102077 4 6 0 -1.538461 -0.477914 0.102224 5 1 0 1.213912 -1.404271 -0.554813 6 1 0 -2.595900 -0.458149 -0.117018 7 1 0 -1.212854 -1.404426 0.554349 8 1 0 2.596173 -0.457331 0.116745 9 1 0 -1.085104 1.470131 -0.603247 10 1 0 1.085101 1.470300 0.603101 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5162758 5.5936363 4.6167196 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 70.6092999565 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 0.000090 0.000335 0.000018 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. 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) = 0.464524069778E-01 A.U. after 11 cycles NFock= 10 Conv=0.78D-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 -0.000017175 0.000068076 -0.000046918 2 6 0.000212382 -0.000050180 0.000057448 3 6 -0.000031728 0.000046075 -0.000084265 4 6 -0.000028329 0.000000046 -0.000005999 5 1 -0.000009092 -0.000003748 0.000038126 6 1 -0.000004356 -0.000014295 0.000001775 7 1 -0.000017024 -0.000005883 0.000009862 8 1 -0.000017734 -0.000000062 0.000044744 9 1 -0.000064581 0.000039944 -0.000030640 10 1 -0.000022364 -0.000079972 0.000015866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212382 RMS 0.000054003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097795 RMS 0.000036614 Search for a local minimum. Step number 15 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 5 7 6 8 9 10 11 12 13 14 15 DE= -2.38D-06 DEPred=-2.32D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 5.21D-02 DXNew= 2.0182D+00 1.5633D-01 Trust test= 1.02D+00 RLast= 5.21D-02 DXMaxT set to 1.20D+00 ITU= 1 1 1 0 1 1 1 0 -1 1 1 1 1 1 0 Eigenvalues --- 0.00092 0.01844 0.02053 0.02235 0.02778 Eigenvalues --- 0.03515 0.04542 0.12808 0.15804 0.15969 Eigenvalues --- 0.16013 0.16049 0.16357 0.18306 0.22120 Eigenvalues --- 0.34571 0.35907 0.35932 0.35976 0.36087 Eigenvalues --- 0.37176 0.42159 0.70725 0.79198 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-9.67201950D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.85641 0.28327 -0.34893 0.14022 0.06902 Iteration 1 RMS(Cart)= 0.00034317 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77968 -0.00010 -0.00004 -0.00014 -0.00018 2.77950 R2 2.51984 -0.00007 -0.00004 -0.00004 -0.00008 2.51976 R3 2.06723 -0.00008 0.00005 -0.00024 -0.00019 2.06704 R4 2.51975 0.00004 -0.00003 0.00008 0.00006 2.51981 R5 2.06658 0.00007 -0.00004 0.00027 0.00024 2.06681 R6 2.04304 0.00000 -0.00001 0.00002 0.00000 2.04304 R7 2.04119 -0.00002 0.00001 -0.00005 -0.00004 2.04115 R8 2.04111 0.00000 0.00001 0.00001 0.00002 2.04113 R9 2.04306 0.00000 0.00000 0.00000 0.00000 2.04306 A1 2.16714 -0.00005 -0.00005 -0.00015 -0.00020 2.16694 A2 1.99588 0.00003 -0.00002 0.00016 0.00014 1.99602 A3 2.12008 0.00001 0.00008 -0.00001 0.00007 2.12014 A4 2.16646 0.00003 -0.00009 0.00030 0.00021 2.16667 A5 1.99590 0.00002 -0.00008 0.00018 0.00010 1.99600 A6 2.12075 -0.00006 0.00017 -0.00048 -0.00032 2.12043 A7 2.15490 -0.00001 -0.00002 -0.00003 -0.00005 2.15485 A8 2.15129 0.00000 0.00002 -0.00003 -0.00002 2.15127 A9 1.97696 0.00001 0.00001 0.00007 0.00008 1.97704 A10 2.15122 0.00000 0.00002 -0.00001 0.00002 2.15124 A11 2.15462 0.00002 -0.00004 0.00015 0.00011 2.15473 A12 1.97732 -0.00002 0.00002 -0.00014 -0.00012 1.97719 D1 0.77847 -0.00002 0.00060 -0.00058 0.00002 0.77848 D2 -2.37683 -0.00001 0.00087 -0.00060 0.00027 -2.37655 D3 -2.37734 0.00001 0.00117 -0.00033 0.00084 -2.37650 D4 0.75055 0.00002 0.00144 -0.00034 0.00110 0.75165 D5 -0.00461 -0.00002 -0.00047 0.00005 -0.00041 -0.00502 D6 3.12775 0.00005 0.00058 0.00060 0.00118 3.12894 D7 -3.13103 -0.00005 -0.00107 -0.00022 -0.00129 -3.13232 D8 0.00134 0.00002 -0.00002 0.00033 0.00030 0.00164 D9 3.12858 0.00001 -0.00002 0.00040 0.00038 3.12896 D10 -0.00522 0.00001 -0.00038 0.00075 0.00037 -0.00485 D11 0.00163 0.00000 -0.00031 0.00041 0.00010 0.00173 D12 -3.13217 0.00000 -0.00067 0.00076 0.00009 -3.13208 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.000922 0.001800 YES RMS Displacement 0.000343 0.001200 YES Predicted change in Energy=-1.634020D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4709 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.3334 -DE/DX = -0.0001 ! ! R3 R(1,10) 1.0939 -DE/DX = -0.0001 ! ! R4 R(2,4) 1.3334 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0936 -DE/DX = 0.0001 ! ! R6 R(3,5) 1.0811 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0802 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0801 -DE/DX = 0.0 ! ! R9 R(4,7) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,3) 124.168 -DE/DX = 0.0 ! ! A2 A(2,1,10) 114.3555 -DE/DX = 0.0 ! ! A3 A(3,1,10) 121.4714 -DE/DX = 0.0 ! ! A4 A(1,2,4) 124.1289 -DE/DX = 0.0 ! ! A5 A(1,2,9) 114.3565 -DE/DX = 0.0 ! ! A6 A(4,2,9) 121.5099 -DE/DX = -0.0001 ! ! A7 A(1,3,5) 123.4668 -DE/DX = 0.0 ! ! A8 A(1,3,8) 123.2597 -DE/DX = 0.0 ! ! A9 A(5,3,8) 113.2716 -DE/DX = 0.0 ! ! A10 A(2,4,6) 123.2561 -DE/DX = 0.0 ! ! A11 A(2,4,7) 123.4507 -DE/DX = 0.0 ! ! A12 A(6,4,7) 113.2919 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 44.6028 -DE/DX = 0.0 ! ! D2 D(3,1,2,9) -136.1822 -DE/DX = 0.0 ! ! D3 D(10,1,2,4) -136.2114 -DE/DX = 0.0 ! ! D4 D(10,1,2,9) 43.0036 -DE/DX = 0.0 ! ! D5 D(2,1,3,5) -0.2642 -DE/DX = 0.0 ! ! D6 D(2,1,3,8) 179.207 -DE/DX = 0.0001 ! ! D7 D(10,1,3,5) -179.3946 -DE/DX = 0.0 ! ! D8 D(10,1,3,8) 0.0766 -DE/DX = 0.0 ! ! D9 D(1,2,4,6) 179.2544 -DE/DX = 0.0 ! ! D10 D(1,2,4,7) -0.2989 -DE/DX = 0.0 ! ! D11 D(9,2,4,6) 0.0932 -DE/DX = 0.0 ! ! D12 D(9,2,4,7) -179.46 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.762739 0.555797 0.095526 2 6 0 -0.707947 0.530562 0.084592 3 6 0 1.531589 -0.516630 -0.096413 4 6 0 -1.444903 -0.394137 0.700851 5 1 0 1.138479 -1.507913 -0.274359 6 1 0 -2.524984 -0.392487 0.693289 7 1 0 -1.022583 -1.215371 1.263063 8 1 0 2.611086 -0.479067 -0.097627 9 1 0 -1.169041 1.353485 -0.468686 10 1 0 1.195709 1.546285 0.263333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470943 0.000000 3 C 1.333443 2.478890 0.000000 4 C 2.478402 1.333397 3.083852 0.000000 5 H 2.129999 2.773718 1.081130 2.977481 0.000000 6 H 3.473569 2.127006 4.134589 1.080109 3.949871 7 H 2.772644 2.129805 2.976610 1.081139 2.668227 8 H 2.127120 3.473980 1.080151 4.134710 1.805084 9 H 2.164813 1.093585 3.305953 2.120872 3.681034 10 H 1.093933 2.165074 2.120814 3.305978 3.101695 6 7 8 9 10 6 H 0.000000 7 H 1.805267 0.000000 8 H 5.197332 3.949325 0.000000 9 H 2.497436 3.101520 4.217262 0.000000 10 H 4.217494 3.680628 2.497126 2.482955 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 0.719318 0.543062 0.152410 2 6 0 -0.719694 0.543227 -0.152410 3 6 0 1.538616 -0.477751 -0.102077 4 6 0 -1.538461 -0.477914 0.102224 5 1 0 1.213912 -1.404271 -0.554813 6 1 0 -2.595900 -0.458149 -0.117018 7 1 0 -1.212854 -1.404426 0.554349 8 1 0 2.596173 -0.457331 0.116745 9 1 0 -1.085104 1.470131 -0.603247 10 1 0 1.085101 1.470300 0.603101 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5162758 5.5936363 4.6167196 ********************************************************************** 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 -- -1.03427 -0.94201 -0.80281 -0.68311 -0.61421 Alpha occ. eigenvalues -- -0.54482 -0.53671 -0.47186 -0.43496 -0.41334 Alpha occ. eigenvalues -- -0.35900 Alpha virt. eigenvalues -- 0.01945 0.06359 0.15995 0.19575 0.21084 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23333 0.23590 Alpha virt. eigenvalues -- 0.24263 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03427 -0.94201 -0.80281 -0.68311 -0.61421 1 1 C 1S 0.50825 0.32422 -0.28403 0.30976 0.00220 2 1PX -0.05422 0.22636 0.23241 0.14575 -0.29116 3 1PY -0.08915 -0.10315 -0.23127 0.13379 -0.30512 4 1PZ -0.03975 -0.01375 -0.01208 0.12949 -0.11787 5 2 C 1S 0.50851 -0.32390 -0.28405 -0.30962 0.00243 6 1PX 0.05408 0.22622 -0.23245 0.14610 0.29099 7 1PY -0.08928 0.10310 -0.23140 -0.13414 -0.30511 8 1PZ 0.03974 -0.01371 0.01218 0.12963 0.11792 9 3 C 1S 0.36764 0.47781 0.37297 -0.22781 -0.04120 10 1PX -0.11684 -0.02864 0.10603 -0.12984 -0.34796 11 1PY 0.10332 0.09710 -0.13097 0.29619 -0.14118 12 1PZ 0.02198 0.02758 -0.01891 0.11775 -0.09461 13 4 C 1S 0.36802 -0.47737 0.37323 0.22764 -0.04147 14 1PX 0.11687 -0.02854 -0.10603 -0.12924 0.34847 15 1PY 0.10343 -0.09703 -0.13106 -0.29620 -0.14059 16 1PZ -0.02206 0.02765 0.01884 0.11767 0.09454 17 5 H 1S 0.14529 0.17428 0.22749 -0.26521 0.14763 18 6 H 1S 0.12224 -0.21085 0.22893 0.17446 -0.25355 19 7 H 1S 0.14545 -0.17407 0.22759 0.26511 0.14740 20 8 H 1S 0.12209 0.21101 0.22876 -0.17480 -0.25315 21 9 H 1S 0.18146 -0.13790 -0.19889 -0.27769 -0.26557 22 10 H 1S 0.18129 0.13801 -0.19872 0.27741 -0.26572 6 7 8 9 10 O O O O O Eigenvalues -- -0.54482 -0.53671 -0.47186 -0.43496 -0.41334 1 1 C 1S 0.00866 -0.05359 0.08187 0.05080 -0.02536 2 1PX 0.31049 -0.04401 -0.06075 -0.40065 -0.08587 3 1PY -0.30622 0.24146 0.20684 -0.14841 -0.32679 4 1PZ -0.00005 0.24763 0.24986 -0.11183 0.38973 5 2 C 1S 0.00874 0.05357 -0.08169 0.05079 0.02548 6 1PX -0.31061 -0.04406 -0.06005 0.40087 -0.08521 7 1PY -0.30620 -0.24132 -0.20674 -0.14852 0.32664 8 1PZ 0.00016 0.24767 0.25021 0.11075 0.38991 9 3 C 1S -0.01890 -0.01248 -0.01537 -0.00804 0.04596 10 1PX -0.15656 0.44873 -0.19166 0.31099 -0.14243 11 1PY 0.40246 -0.07107 -0.38445 0.11616 -0.06726 12 1PZ 0.16582 0.15109 -0.08620 0.12686 0.42752 13 4 C 1S -0.01902 0.01250 0.01535 -0.00808 -0.04581 14 1PX 0.15618 0.44834 -0.19242 -0.31072 -0.14297 15 1PY 0.40290 0.07156 0.38446 0.11540 0.06722 16 1PZ -0.16580 0.15103 -0.08603 -0.12747 0.42738 17 5 H 1S -0.27093 -0.09263 0.31043 -0.21714 -0.04668 18 6 H 1S -0.09513 -0.32540 0.17150 0.27248 0.01853 19 7 H 1S -0.27116 0.09242 -0.31063 -0.21693 0.04636 20 8 H 1S -0.09519 0.32565 -0.17113 0.27267 -0.01809 21 9 H 1S -0.11288 -0.17835 -0.25754 -0.23376 0.14518 22 10 H 1S -0.11289 0.17840 0.25732 -0.23404 -0.14558 11 12 13 14 15 O V V V V Eigenvalues -- -0.35900 0.01945 0.06359 0.15995 0.19575 1 1 C 1S -0.00556 0.00889 0.00701 -0.27205 -0.03673 2 1PX 0.07238 0.08614 -0.09146 0.57601 0.04540 3 1PY 0.11058 0.16871 -0.21614 0.02126 -0.35124 4 1PZ -0.41753 -0.41346 0.49321 0.12161 -0.20126 5 2 C 1S -0.00551 -0.00894 0.00687 0.27181 -0.03554 6 1PX -0.07236 0.08619 0.09139 0.57624 -0.04503 7 1PY 0.11074 -0.16876 -0.21615 -0.02105 -0.34995 8 1PZ 0.41737 -0.41343 -0.49317 0.12143 0.20108 9 3 C 1S 0.02253 -0.02380 -0.03319 0.00387 -0.08171 10 1PX 0.07030 -0.07649 0.10619 0.13587 0.01761 11 1PY 0.23502 -0.23135 0.13228 0.00121 -0.29753 12 1PZ -0.49371 0.48049 -0.40994 0.03058 -0.09063 13 4 C 1S 0.02269 0.02397 -0.03301 -0.00360 -0.08187 14 1PX -0.07041 -0.07665 -0.10628 0.13600 -0.01754 15 1PY 0.23468 0.23119 0.13211 -0.00083 -0.29722 16 1PZ 0.49373 0.48057 0.40997 0.03058 0.09031 17 5 H 1S -0.00858 -0.00166 -0.00247 0.09532 -0.25180 18 6 H 1S -0.01046 -0.00730 0.01035 0.21652 0.08776 19 7 H 1S -0.00850 0.00156 -0.00261 -0.09532 -0.25118 20 8 H 1S -0.01040 0.00721 0.01044 -0.21662 0.08779 21 9 H 1S -0.06043 -0.04695 0.06006 0.05912 0.39743 22 10 H 1S -0.06057 0.04704 0.06000 -0.05924 0.39929 16 17 18 19 20 V V V V V Eigenvalues -- 0.21084 0.21446 0.21753 0.23287 0.23333 1 1 C 1S 0.24618 -0.39058 0.26604 -0.04181 -0.23199 2 1PX -0.04731 -0.15198 0.17624 0.22301 -0.20506 3 1PY 0.29773 0.22544 -0.14731 0.12050 0.03888 4 1PZ 0.07816 0.03285 -0.04473 0.08845 -0.00865 5 2 C 1S -0.24483 0.39063 0.26687 0.04365 -0.23249 6 1PX -0.04859 -0.15182 -0.17586 0.22167 0.20543 7 1PY -0.29933 -0.22540 -0.14583 -0.11985 0.03895 8 1PZ 0.07900 0.03278 0.04437 0.08789 0.00881 9 3 C 1S -0.08000 0.19051 -0.09206 -0.17753 0.40647 10 1PX 0.08077 -0.22663 0.44264 -0.37081 0.11908 11 1PY 0.18111 0.36102 -0.12721 -0.07997 0.09253 12 1PZ 0.10760 0.11612 0.04430 -0.10428 0.05646 13 4 C 1S 0.07942 -0.19014 -0.09240 0.17770 0.40745 14 1PX 0.07922 -0.22680 -0.44239 -0.37042 -0.11975 15 1PY -0.18328 -0.36108 -0.12653 0.07744 0.09267 16 1PZ 0.10788 0.11602 -0.04473 -0.10331 -0.05689 17 5 H 1S 0.30194 0.13381 0.13325 -0.08441 -0.15032 18 6 H 1S 0.04461 -0.02405 -0.34969 -0.45952 -0.39338 19 7 H 1S -0.30290 -0.13380 0.13452 0.08215 -0.15051 20 8 H 1S -0.04560 0.02340 -0.34997 0.46006 -0.39207 21 9 H 1S 0.43735 -0.15022 -0.10967 0.14828 0.18420 22 10 H 1S -0.43692 0.15007 -0.10785 -0.15040 0.18366 21 22 V V Eigenvalues -- 0.23590 0.24263 1 1 C 1S -0.17856 0.01295 2 1PX -0.11116 -0.02120 3 1PY -0.15716 0.28307 4 1PZ -0.10913 0.08034 5 2 C 1S -0.17861 -0.01382 6 1PX 0.11250 -0.02066 7 1PY -0.15745 -0.28385 8 1PZ 0.10956 0.08083 9 3 C 1S -0.20355 0.37776 10 1PX 0.07724 -0.06664 11 1PY 0.30184 -0.14858 12 1PZ 0.14607 -0.06870 13 4 C 1S -0.20113 -0.37812 14 1PX -0.07944 -0.06717 15 1PY 0.30149 0.14944 16 1PZ -0.14614 -0.06893 17 5 H 1S 0.42598 -0.40790 18 6 H 1S 0.02347 0.16843 19 7 H 1S 0.42464 0.40896 20 8 H 1S 0.02678 -0.16863 21 9 H 1S 0.27966 0.20823 22 10 H 1S 0.27871 -0.20681 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10592 2 1PX 0.01164 0.97875 3 1PY 0.05836 0.02667 1.03795 4 1PZ 0.02513 0.00891 0.03120 0.99011 5 2 C 1S 0.26139 -0.46072 -0.02302 -0.10661 1.10586 6 1PX 0.46086 -0.63713 -0.02248 -0.18311 -0.01171 7 1PY -0.02307 0.02253 0.09253 0.01959 0.05837 8 1PZ 0.10668 -0.18313 -0.01955 0.18100 -0.02515 9 3 C 1S 0.32545 0.30043 -0.39593 -0.09571 -0.00452 10 1PX -0.32369 -0.11422 0.40491 -0.05688 0.01841 11 1PY 0.38948 0.39581 -0.19085 -0.39975 0.00050 12 1PZ 0.09276 -0.05567 -0.40213 0.79963 0.01513 13 4 C 1S -0.00453 0.01081 0.00785 0.00459 0.32542 14 1PX -0.01840 0.02878 -0.00178 0.02116 0.32343 15 1PY 0.00051 0.00661 -0.01070 0.01217 0.38969 16 1PZ -0.01514 -0.00266 -0.03009 -0.01011 -0.09273 17 5 H 1S 0.00428 -0.01143 0.01454 0.00331 -0.01915 18 6 H 1S 0.05262 -0.07810 -0.00601 -0.01771 -0.01422 19 7 H 1S -0.01917 0.02850 0.00011 0.00395 0.00429 20 8 H 1S -0.01425 0.00122 0.00995 0.00275 0.05260 21 9 H 1S -0.02064 0.02967 0.01344 -0.01624 0.56285 22 10 H 1S 0.56268 0.27275 0.68046 0.32748 -0.02064 6 7 8 9 10 6 1PX 0.97876 7 1PY -0.02665 1.03797 8 1PZ 0.00891 -0.03112 0.99013 9 3 C 1S -0.01084 0.00787 -0.00459 1.11920 10 1PX 0.02883 0.00175 0.02116 0.03934 1.09640 11 1PY -0.00663 -0.01071 -0.01215 -0.05134 0.04589 12 1PZ -0.00267 0.03009 -0.01013 -0.00982 0.02898 13 4 C 1S -0.30039 -0.39588 0.09596 -0.01060 0.01275 14 1PX -0.11392 -0.40482 -0.05708 -0.01275 0.00768 15 1PY -0.39583 -0.19120 0.39959 0.01816 0.00467 16 1PZ -0.05569 0.40229 0.79964 0.03158 0.00004 17 5 H 1S -0.02848 0.00014 -0.00391 0.55356 -0.26982 18 6 H 1S -0.00120 0.00992 -0.00282 0.00386 -0.00205 19 7 H 1S 0.01145 0.01447 -0.00338 0.00230 -0.00958 20 8 H 1S 0.07811 -0.00602 0.01772 0.55679 0.79040 21 9 H 1S -0.27264 0.68035 -0.32753 0.03270 -0.04100 22 10 H 1S -0.02971 0.01342 0.01621 -0.00799 0.00467 11 12 13 14 15 11 1PY 1.06599 12 1PZ 0.02949 1.04958 13 4 C 1S 0.01820 -0.03162 1.11920 14 1PX -0.00469 0.00009 -0.03934 1.09645 15 1PY 0.04770 -0.09502 -0.05136 -0.04584 1.06592 16 1PZ 0.09509 -0.13928 0.00991 0.02897 -0.02952 17 5 H 1S -0.68631 -0.34088 0.00229 0.00956 -0.00109 18 6 H 1S -0.00700 0.01000 0.55680 -0.79040 0.04325 19 7 H 1S -0.00112 0.00727 0.55357 0.27034 -0.68623 20 8 H 1S 0.04378 0.17542 0.00386 0.00205 -0.00699 21 9 H 1S 0.00357 0.07031 -0.00799 -0.00465 -0.02170 22 10 H 1S -0.02166 -0.01323 0.03269 0.04102 0.00359 16 17 18 19 20 16 1PZ 1.04952 17 5 H 1S -0.00727 0.84623 18 6 H 1S -0.17552 -0.00279 0.85116 19 7 H 1S 0.34062 0.01501 -0.00050 0.84620 20 8 H 1S -0.00997 -0.00046 0.00861 -0.00280 0.85115 21 9 H 1S 0.01320 0.00637 -0.02230 0.08890 -0.01135 22 10 H 1S -0.07034 0.08891 -0.01135 0.00640 -0.02234 21 22 21 9 H 1S 0.85878 22 10 H 1S -0.00238 0.85878 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10592 2 1PX 0.00000 0.97875 3 1PY 0.00000 0.00000 1.03795 4 1PZ 0.00000 0.00000 0.00000 0.99011 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10586 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 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 0.97876 7 1PY 0.00000 1.03797 8 1PZ 0.00000 0.00000 0.99013 9 3 C 1S 0.00000 0.00000 0.00000 1.11920 10 1PX 0.00000 0.00000 0.00000 0.00000 1.09640 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 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 1PY 1.06599 12 1PZ 0.00000 1.04958 13 4 C 1S 0.00000 0.00000 1.11920 14 1PX 0.00000 0.00000 0.00000 1.09645 15 1PY 0.00000 0.00000 0.00000 0.00000 1.06592 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 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 1PZ 1.04952 17 5 H 1S 0.00000 0.84623 18 6 H 1S 0.00000 0.00000 0.85116 19 7 H 1S 0.00000 0.00000 0.00000 0.84620 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85115 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 0.85878 22 10 H 1S 0.00000 0.85878 Gross orbital populations: 1 1 1 C 1S 1.10592 2 1PX 0.97875 3 1PY 1.03795 4 1PZ 0.99011 5 2 C 1S 1.10586 6 1PX 0.97876 7 1PY 1.03797 8 1PZ 0.99013 9 3 C 1S 1.11920 10 1PX 1.09640 11 1PY 1.06599 12 1PZ 1.04958 13 4 C 1S 1.11920 14 1PX 1.09645 15 1PY 1.06592 16 1PZ 1.04952 17 5 H 1S 0.84623 18 6 H 1S 0.85116 19 7 H 1S 0.84620 20 8 H 1S 0.85115 21 9 H 1S 0.85878 22 10 H 1S 0.85878 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.112725 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.112716 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.331166 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.331095 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.846227 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851158 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.846203 0.000000 0.000000 0.000000 8 H 0.000000 0.851153 0.000000 0.000000 9 H 0.000000 0.000000 0.858778 0.000000 10 H 0.000000 0.000000 0.000000 0.858780 Mulliken charges: 1 1 C -0.112725 2 C -0.112716 3 C -0.331166 4 C -0.331095 5 H 0.153773 6 H 0.148842 7 H 0.153797 8 H 0.148847 9 H 0.141222 10 H 0.141220 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028495 2 C 0.028507 3 C -0.028546 4 C -0.028455 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0005 Y= 0.1435 Z= -0.0011 Tot= 0.1435 N-N= 7.060929995650D+01 E-N=-1.143392816128D+02 KE=-1.311221190033D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034271 -1.013587 2 O -0.942007 -0.919936 3 O -0.802809 -0.789235 4 O -0.683115 -0.673571 5 O -0.614213 -0.577702 6 O -0.544816 -0.475395 7 O -0.536706 -0.498300 8 O -0.471859 -0.460866 9 O -0.434963 -0.423326 10 O -0.413338 -0.383760 11 O -0.359005 -0.340427 12 V 0.019449 -0.241443 13 V 0.063590 -0.213475 14 V 0.159945 -0.164530 15 V 0.195754 -0.190173 16 V 0.210843 -0.215734 17 V 0.214460 -0.145171 18 V 0.217529 -0.160785 19 V 0.232866 -0.178421 20 V 0.233334 -0.205461 21 V 0.235899 -0.192390 22 V 0.242629 -0.194990 Total kinetic energy from orbitals=-1.311221190033D+01 1|1| IMPERIAL COLLEGE-CHWS-283|FOpt|RPM6|ZDO|C4H6|CJC415|06-Mar-2018|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gf print||Title Card Required||0,1|C,0.7627387596,0.5557969257,0.09552582 5|C,-0.7079467936,0.5305617942,0.084592496|C,1.5315891221,-0.516630234 5,-0.096413105|C,-1.4449030343,-0.3941369379,0.7008511971|H,1.13847893 56,-1.5079129849,-0.2743590132|H,-2.5249840275,-0.3924869364,0.6932893 652|H,-1.0225829488,-1.21537133,1.2630625141|H,2.6110861095,-0.4790674 078,-0.0976271902|H,-1.1690412472,1.3534851229,-0.4686860899|H,1.19570 87147,1.5462852387,0.263332901||Version=EM64W-G09RevD.01|State=1-A|HF= 0.0464524|RMSD=7.836e-009|RMSF=5.400e-005|Dipole=-0.0007497,0.0551231, -0.0121785|PG=C01 [X(C4H6)]||@ A true friend is someone who is there for you when he'd rather be anywhere else. -- Len Wein Job cpu time: 0 days 0 hours 0 minutes 39.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 06 16:26:17 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,0,0.7627387596,0.5557969257,0.095525825 C,0,-0.7079467936,0.5305617942,0.084592496 C,0,1.5315891221,-0.5166302345,-0.096413105 C,0,-1.4449030343,-0.3941369379,0.7008511971 H,0,1.1384789356,-1.5079129849,-0.2743590132 H,0,-2.5249840275,-0.3924869364,0.6932893652 H,0,-1.0225829488,-1.21537133,1.2630625141 H,0,2.6110861095,-0.4790674078,-0.0976271902 H,0,-1.1690412472,1.3534851229,-0.4686860899 H,0,1.1957087147,1.5462852387,0.263332901 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4709 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3334 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0939 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.3334 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0936 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.0811 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.0802 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.0801 calculate D2E/DX2 analytically ! ! R9 R(4,7) 1.0811 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 124.168 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 114.3555 calculate D2E/DX2 analytically ! ! A3 A(3,1,10) 121.4714 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 124.1289 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 114.3565 calculate D2E/DX2 analytically ! ! A6 A(4,2,9) 121.5099 calculate D2E/DX2 analytically ! ! A7 A(1,3,5) 123.4668 calculate D2E/DX2 analytically ! ! A8 A(1,3,8) 123.2597 calculate D2E/DX2 analytically ! ! A9 A(5,3,8) 113.2716 calculate D2E/DX2 analytically ! ! A10 A(2,4,6) 123.2561 calculate D2E/DX2 analytically ! ! A11 A(2,4,7) 123.4507 calculate D2E/DX2 analytically ! ! A12 A(6,4,7) 113.2919 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 44.6028 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,9) -136.1822 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,4) -136.2114 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,9) 43.0036 calculate D2E/DX2 analytically ! ! D5 D(2,1,3,5) -0.2642 calculate D2E/DX2 analytically ! ! D6 D(2,1,3,8) 179.207 calculate D2E/DX2 analytically ! ! D7 D(10,1,3,5) -179.3946 calculate D2E/DX2 analytically ! ! D8 D(10,1,3,8) 0.0766 calculate D2E/DX2 analytically ! ! D9 D(1,2,4,6) 179.2544 calculate D2E/DX2 analytically ! ! D10 D(1,2,4,7) -0.2989 calculate D2E/DX2 analytically ! ! D11 D(9,2,4,6) 0.0932 calculate D2E/DX2 analytically ! ! D12 D(9,2,4,7) -179.46 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.762739 0.555797 0.095526 2 6 0 -0.707947 0.530562 0.084592 3 6 0 1.531589 -0.516630 -0.096413 4 6 0 -1.444903 -0.394137 0.700851 5 1 0 1.138479 -1.507913 -0.274359 6 1 0 -2.524984 -0.392487 0.693289 7 1 0 -1.022583 -1.215371 1.263063 8 1 0 2.611086 -0.479067 -0.097627 9 1 0 -1.169041 1.353485 -0.468686 10 1 0 1.195709 1.546285 0.263333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470943 0.000000 3 C 1.333443 2.478890 0.000000 4 C 2.478402 1.333397 3.083852 0.000000 5 H 2.129999 2.773718 1.081130 2.977481 0.000000 6 H 3.473569 2.127006 4.134589 1.080109 3.949871 7 H 2.772644 2.129805 2.976610 1.081139 2.668227 8 H 2.127120 3.473980 1.080151 4.134710 1.805084 9 H 2.164813 1.093585 3.305953 2.120872 3.681034 10 H 1.093933 2.165074 2.120814 3.305978 3.101695 6 7 8 9 10 6 H 0.000000 7 H 1.805267 0.000000 8 H 5.197332 3.949325 0.000000 9 H 2.497436 3.101520 4.217262 0.000000 10 H 4.217494 3.680628 2.497126 2.482955 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 0.719318 0.543062 0.152410 2 6 0 -0.719694 0.543227 -0.152410 3 6 0 1.538616 -0.477751 -0.102077 4 6 0 -1.538461 -0.477914 0.102224 5 1 0 1.213912 -1.404271 -0.554813 6 1 0 -2.595900 -0.458149 -0.117018 7 1 0 -1.212854 -1.404426 0.554349 8 1 0 2.596173 -0.457331 0.116745 9 1 0 -1.085104 1.470131 -0.603247 10 1 0 1.085101 1.470300 0.603101 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5162758 5.5936363 4.6167196 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.359314019676 1.026238066999 0.288014059027 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 -1.360025215193 1.026551052003 -0.288013982999 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 2.907562667912 -0.902818316727 -0.192897625737 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -2.907269726014 -0.903126349609 0.193175911862 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 2.293962060103 -2.653687901303 -1.048444274900 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 H6 Shell 6 S 6 bf 18 - 18 -4.905539638954 -0.865777074067 -0.221132090752 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 -2.291961657700 -2.653981153206 1.047567240756 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 4.906055285141 -0.864229450854 0.220615419162 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 -2.050550227466 2.778144733576 -1.139971475346 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 2.050543700589 2.778464129858 1.139695008163 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 70.6092999565 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=887893. 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) = 0.464524069777E-01 A.U. after 2 cycles NFock= 1 Conv=0.95D-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=3.63D-01 Max=3.20D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.17D-02 Max=2.32D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.15D-03 Max=3.10D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=8.50D-04 Max=3.59D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.14D-05 Max=2.78D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=8.87D-06 Max=3.00D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=9.75D-07 Max=3.43D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 13 RMS=1.54D-07 Max=4.93D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 1 RMS=1.51D-08 Max=6.79D-08 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=1.91D-09 Max=9.20D-09 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.68 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 -- -1.03427 -0.94201 -0.80281 -0.68311 -0.61421 Alpha occ. eigenvalues -- -0.54482 -0.53671 -0.47186 -0.43496 -0.41334 Alpha occ. eigenvalues -- -0.35900 Alpha virt. eigenvalues -- 0.01945 0.06359 0.15995 0.19575 0.21084 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23333 0.23590 Alpha virt. eigenvalues -- 0.24263 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03427 -0.94201 -0.80281 -0.68311 -0.61421 1 1 C 1S 0.50825 0.32422 -0.28403 0.30976 0.00220 2 1PX -0.05422 0.22636 0.23241 0.14575 -0.29116 3 1PY -0.08915 -0.10315 -0.23127 0.13379 -0.30512 4 1PZ -0.03975 -0.01375 -0.01208 0.12949 -0.11787 5 2 C 1S 0.50851 -0.32390 -0.28405 -0.30962 0.00243 6 1PX 0.05408 0.22622 -0.23245 0.14610 0.29099 7 1PY -0.08928 0.10310 -0.23140 -0.13414 -0.30511 8 1PZ 0.03974 -0.01371 0.01218 0.12963 0.11792 9 3 C 1S 0.36764 0.47781 0.37297 -0.22781 -0.04120 10 1PX -0.11684 -0.02864 0.10603 -0.12984 -0.34796 11 1PY 0.10332 0.09710 -0.13097 0.29619 -0.14118 12 1PZ 0.02198 0.02758 -0.01891 0.11775 -0.09461 13 4 C 1S 0.36802 -0.47737 0.37323 0.22764 -0.04147 14 1PX 0.11687 -0.02854 -0.10603 -0.12924 0.34847 15 1PY 0.10343 -0.09703 -0.13106 -0.29620 -0.14059 16 1PZ -0.02206 0.02765 0.01884 0.11767 0.09454 17 5 H 1S 0.14529 0.17428 0.22749 -0.26521 0.14763 18 6 H 1S 0.12224 -0.21085 0.22893 0.17446 -0.25355 19 7 H 1S 0.14545 -0.17407 0.22759 0.26511 0.14740 20 8 H 1S 0.12209 0.21101 0.22876 -0.17480 -0.25315 21 9 H 1S 0.18146 -0.13790 -0.19889 -0.27769 -0.26557 22 10 H 1S 0.18129 0.13801 -0.19872 0.27741 -0.26572 6 7 8 9 10 O O O O O Eigenvalues -- -0.54482 -0.53671 -0.47186 -0.43496 -0.41334 1 1 C 1S 0.00866 -0.05359 0.08187 0.05080 -0.02536 2 1PX 0.31049 -0.04401 -0.06075 -0.40065 -0.08587 3 1PY -0.30622 0.24146 0.20684 -0.14841 -0.32679 4 1PZ -0.00005 0.24763 0.24986 -0.11183 0.38973 5 2 C 1S 0.00874 0.05357 -0.08169 0.05079 0.02548 6 1PX -0.31061 -0.04406 -0.06005 0.40087 -0.08521 7 1PY -0.30620 -0.24132 -0.20674 -0.14852 0.32664 8 1PZ 0.00016 0.24767 0.25021 0.11075 0.38991 9 3 C 1S -0.01890 -0.01248 -0.01537 -0.00804 0.04596 10 1PX -0.15656 0.44873 -0.19166 0.31099 -0.14243 11 1PY 0.40246 -0.07107 -0.38445 0.11616 -0.06726 12 1PZ 0.16582 0.15109 -0.08620 0.12686 0.42752 13 4 C 1S -0.01902 0.01250 0.01535 -0.00808 -0.04581 14 1PX 0.15618 0.44834 -0.19242 -0.31072 -0.14297 15 1PY 0.40290 0.07156 0.38446 0.11540 0.06722 16 1PZ -0.16580 0.15103 -0.08603 -0.12747 0.42738 17 5 H 1S -0.27093 -0.09263 0.31043 -0.21714 -0.04668 18 6 H 1S -0.09513 -0.32540 0.17150 0.27248 0.01853 19 7 H 1S -0.27116 0.09242 -0.31063 -0.21693 0.04636 20 8 H 1S -0.09519 0.32565 -0.17113 0.27267 -0.01809 21 9 H 1S -0.11288 -0.17835 -0.25754 -0.23376 0.14518 22 10 H 1S -0.11289 0.17840 0.25732 -0.23404 -0.14558 11 12 13 14 15 O V V V V Eigenvalues -- -0.35900 0.01945 0.06359 0.15995 0.19575 1 1 C 1S -0.00556 0.00889 0.00701 -0.27205 -0.03673 2 1PX 0.07238 0.08614 -0.09146 0.57601 0.04540 3 1PY 0.11058 0.16871 -0.21614 0.02126 -0.35124 4 1PZ -0.41753 -0.41346 0.49321 0.12161 -0.20126 5 2 C 1S -0.00551 -0.00894 0.00687 0.27181 -0.03554 6 1PX -0.07236 0.08619 0.09139 0.57624 -0.04503 7 1PY 0.11074 -0.16876 -0.21615 -0.02105 -0.34995 8 1PZ 0.41737 -0.41343 -0.49317 0.12143 0.20108 9 3 C 1S 0.02253 -0.02380 -0.03319 0.00387 -0.08171 10 1PX 0.07030 -0.07649 0.10619 0.13587 0.01761 11 1PY 0.23502 -0.23135 0.13228 0.00121 -0.29753 12 1PZ -0.49371 0.48049 -0.40994 0.03058 -0.09063 13 4 C 1S 0.02269 0.02397 -0.03301 -0.00360 -0.08187 14 1PX -0.07041 -0.07665 -0.10628 0.13600 -0.01754 15 1PY 0.23468 0.23119 0.13211 -0.00083 -0.29722 16 1PZ 0.49373 0.48057 0.40997 0.03058 0.09031 17 5 H 1S -0.00858 -0.00166 -0.00247 0.09532 -0.25180 18 6 H 1S -0.01046 -0.00730 0.01035 0.21652 0.08776 19 7 H 1S -0.00850 0.00156 -0.00261 -0.09532 -0.25118 20 8 H 1S -0.01040 0.00721 0.01044 -0.21662 0.08779 21 9 H 1S -0.06043 -0.04695 0.06006 0.05912 0.39743 22 10 H 1S -0.06057 0.04704 0.06000 -0.05924 0.39929 16 17 18 19 20 V V V V V Eigenvalues -- 0.21084 0.21446 0.21753 0.23287 0.23333 1 1 C 1S 0.24618 -0.39058 0.26604 -0.04181 -0.23199 2 1PX -0.04731 -0.15198 0.17624 0.22301 -0.20506 3 1PY 0.29773 0.22544 -0.14731 0.12050 0.03888 4 1PZ 0.07816 0.03285 -0.04473 0.08845 -0.00865 5 2 C 1S -0.24483 0.39063 0.26687 0.04365 -0.23249 6 1PX -0.04859 -0.15182 -0.17586 0.22167 0.20543 7 1PY -0.29933 -0.22540 -0.14583 -0.11986 0.03895 8 1PZ 0.07900 0.03278 0.04437 0.08789 0.00881 9 3 C 1S -0.08000 0.19051 -0.09206 -0.17753 0.40647 10 1PX 0.08077 -0.22663 0.44264 -0.37081 0.11908 11 1PY 0.18111 0.36102 -0.12721 -0.07997 0.09253 12 1PZ 0.10760 0.11612 0.04430 -0.10428 0.05646 13 4 C 1S 0.07942 -0.19014 -0.09240 0.17769 0.40745 14 1PX 0.07922 -0.22680 -0.44239 -0.37042 -0.11975 15 1PY -0.18328 -0.36108 -0.12653 0.07744 0.09267 16 1PZ 0.10788 0.11602 -0.04473 -0.10331 -0.05689 17 5 H 1S 0.30194 0.13381 0.13325 -0.08441 -0.15032 18 6 H 1S 0.04461 -0.02405 -0.34969 -0.45952 -0.39339 19 7 H 1S -0.30290 -0.13380 0.13452 0.08215 -0.15051 20 8 H 1S -0.04560 0.02340 -0.34997 0.46006 -0.39207 21 9 H 1S 0.43735 -0.15022 -0.10967 0.14828 0.18420 22 10 H 1S -0.43692 0.15007 -0.10785 -0.15040 0.18366 21 22 V V Eigenvalues -- 0.23590 0.24263 1 1 C 1S -0.17856 0.01295 2 1PX -0.11116 -0.02120 3 1PY -0.15716 0.28307 4 1PZ -0.10913 0.08034 5 2 C 1S -0.17861 -0.01382 6 1PX 0.11250 -0.02066 7 1PY -0.15745 -0.28385 8 1PZ 0.10956 0.08083 9 3 C 1S -0.20356 0.37776 10 1PX 0.07724 -0.06664 11 1PY 0.30184 -0.14858 12 1PZ 0.14607 -0.06870 13 4 C 1S -0.20113 -0.37812 14 1PX -0.07944 -0.06717 15 1PY 0.30149 0.14944 16 1PZ -0.14614 -0.06893 17 5 H 1S 0.42598 -0.40790 18 6 H 1S 0.02347 0.16843 19 7 H 1S 0.42464 0.40896 20 8 H 1S 0.02678 -0.16863 21 9 H 1S 0.27966 0.20823 22 10 H 1S 0.27871 -0.20681 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10592 2 1PX 0.01164 0.97875 3 1PY 0.05836 0.02667 1.03795 4 1PZ 0.02513 0.00891 0.03120 0.99011 5 2 C 1S 0.26139 -0.46072 -0.02302 -0.10661 1.10586 6 1PX 0.46086 -0.63713 -0.02248 -0.18311 -0.01171 7 1PY -0.02307 0.02253 0.09253 0.01959 0.05837 8 1PZ 0.10668 -0.18313 -0.01955 0.18100 -0.02515 9 3 C 1S 0.32545 0.30043 -0.39593 -0.09571 -0.00452 10 1PX -0.32369 -0.11422 0.40491 -0.05688 0.01841 11 1PY 0.38948 0.39581 -0.19085 -0.39975 0.00050 12 1PZ 0.09276 -0.05567 -0.40213 0.79963 0.01513 13 4 C 1S -0.00453 0.01081 0.00785 0.00459 0.32542 14 1PX -0.01840 0.02878 -0.00178 0.02116 0.32343 15 1PY 0.00051 0.00661 -0.01070 0.01217 0.38969 16 1PZ -0.01514 -0.00266 -0.03009 -0.01011 -0.09273 17 5 H 1S 0.00428 -0.01143 0.01454 0.00331 -0.01915 18 6 H 1S 0.05262 -0.07810 -0.00601 -0.01771 -0.01422 19 7 H 1S -0.01917 0.02850 0.00011 0.00395 0.00429 20 8 H 1S -0.01425 0.00122 0.00995 0.00275 0.05260 21 9 H 1S -0.02064 0.02967 0.01344 -0.01624 0.56285 22 10 H 1S 0.56268 0.27275 0.68046 0.32748 -0.02064 6 7 8 9 10 6 1PX 0.97876 7 1PY -0.02665 1.03797 8 1PZ 0.00891 -0.03112 0.99013 9 3 C 1S -0.01084 0.00787 -0.00459 1.11920 10 1PX 0.02883 0.00175 0.02116 0.03934 1.09640 11 1PY -0.00663 -0.01071 -0.01215 -0.05134 0.04589 12 1PZ -0.00267 0.03009 -0.01013 -0.00982 0.02898 13 4 C 1S -0.30039 -0.39588 0.09596 -0.01060 0.01275 14 1PX -0.11392 -0.40482 -0.05708 -0.01275 0.00768 15 1PY -0.39583 -0.19120 0.39959 0.01816 0.00467 16 1PZ -0.05569 0.40229 0.79964 0.03158 0.00004 17 5 H 1S -0.02848 0.00014 -0.00391 0.55356 -0.26982 18 6 H 1S -0.00120 0.00992 -0.00282 0.00386 -0.00205 19 7 H 1S 0.01145 0.01447 -0.00338 0.00230 -0.00958 20 8 H 1S 0.07811 -0.00602 0.01772 0.55679 0.79040 21 9 H 1S -0.27264 0.68035 -0.32753 0.03270 -0.04100 22 10 H 1S -0.02971 0.01342 0.01621 -0.00799 0.00467 11 12 13 14 15 11 1PY 1.06599 12 1PZ 0.02949 1.04958 13 4 C 1S 0.01820 -0.03162 1.11920 14 1PX -0.00469 0.00009 -0.03934 1.09645 15 1PY 0.04770 -0.09502 -0.05136 -0.04584 1.06592 16 1PZ 0.09509 -0.13928 0.00991 0.02897 -0.02952 17 5 H 1S -0.68631 -0.34088 0.00229 0.00956 -0.00109 18 6 H 1S -0.00700 0.01000 0.55680 -0.79040 0.04325 19 7 H 1S -0.00112 0.00727 0.55357 0.27034 -0.68623 20 8 H 1S 0.04378 0.17542 0.00386 0.00205 -0.00699 21 9 H 1S 0.00357 0.07031 -0.00799 -0.00465 -0.02170 22 10 H 1S -0.02166 -0.01323 0.03269 0.04102 0.00359 16 17 18 19 20 16 1PZ 1.04952 17 5 H 1S -0.00727 0.84623 18 6 H 1S -0.17552 -0.00279 0.85116 19 7 H 1S 0.34062 0.01501 -0.00050 0.84620 20 8 H 1S -0.00997 -0.00046 0.00861 -0.00280 0.85115 21 9 H 1S 0.01320 0.00637 -0.02230 0.08890 -0.01135 22 10 H 1S -0.07034 0.08891 -0.01135 0.00640 -0.02234 21 22 21 9 H 1S 0.85878 22 10 H 1S -0.00238 0.85878 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10592 2 1PX 0.00000 0.97875 3 1PY 0.00000 0.00000 1.03795 4 1PZ 0.00000 0.00000 0.00000 0.99011 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10586 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 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 0.97876 7 1PY 0.00000 1.03797 8 1PZ 0.00000 0.00000 0.99013 9 3 C 1S 0.00000 0.00000 0.00000 1.11920 10 1PX 0.00000 0.00000 0.00000 0.00000 1.09640 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 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 1PY 1.06599 12 1PZ 0.00000 1.04958 13 4 C 1S 0.00000 0.00000 1.11920 14 1PX 0.00000 0.00000 0.00000 1.09645 15 1PY 0.00000 0.00000 0.00000 0.00000 1.06592 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 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 1PZ 1.04952 17 5 H 1S 0.00000 0.84623 18 6 H 1S 0.00000 0.00000 0.85116 19 7 H 1S 0.00000 0.00000 0.00000 0.84620 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85115 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 0.85878 22 10 H 1S 0.00000 0.85878 Gross orbital populations: 1 1 1 C 1S 1.10592 2 1PX 0.97875 3 1PY 1.03795 4 1PZ 0.99011 5 2 C 1S 1.10586 6 1PX 0.97876 7 1PY 1.03797 8 1PZ 0.99013 9 3 C 1S 1.11920 10 1PX 1.09640 11 1PY 1.06599 12 1PZ 1.04958 13 4 C 1S 1.11920 14 1PX 1.09645 15 1PY 1.06592 16 1PZ 1.04952 17 5 H 1S 0.84623 18 6 H 1S 0.85116 19 7 H 1S 0.84620 20 8 H 1S 0.85115 21 9 H 1S 0.85878 22 10 H 1S 0.85878 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.112725 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.112716 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.331166 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.331095 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.846227 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851158 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.846203 0.000000 0.000000 0.000000 8 H 0.000000 0.851153 0.000000 0.000000 9 H 0.000000 0.000000 0.858778 0.000000 10 H 0.000000 0.000000 0.000000 0.858780 Mulliken charges: 1 1 C -0.112725 2 C -0.112716 3 C -0.331166 4 C -0.331095 5 H 0.153773 6 H 0.148842 7 H 0.153797 8 H 0.148847 9 H 0.141222 10 H 0.141220 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028495 2 C 0.028507 3 C -0.028546 4 C -0.028455 APT charges: 1 1 C -0.085334 2 C -0.085369 3 C -0.427500 4 C -0.427434 5 H 0.168162 6 H 0.195536 7 H 0.168161 8 H 0.195527 9 H 0.149150 10 H 0.149085 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.063751 2 C 0.063781 3 C -0.063812 4 C -0.063738 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0005 Y= 0.1435 Z= -0.0011 Tot= 0.1435 N-N= 7.060929995650D+01 E-N=-1.143392816096D+02 KE=-1.311221190068D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034271 -1.013587 2 O -0.942007 -0.919936 3 O -0.802809 -0.789235 4 O -0.683115 -0.673571 5 O -0.614213 -0.577702 6 O -0.544816 -0.475395 7 O -0.536706 -0.498300 8 O -0.471859 -0.460866 9 O -0.434963 -0.423326 10 O -0.413338 -0.383760 11 O -0.359005 -0.340427 12 V 0.019449 -0.241443 13 V 0.063590 -0.213475 14 V 0.159945 -0.164530 15 V 0.195754 -0.190173 16 V 0.210843 -0.215734 17 V 0.214460 -0.145171 18 V 0.217529 -0.160785 19 V 0.232866 -0.178421 20 V 0.233334 -0.205461 21 V 0.235899 -0.192390 22 V 0.242629 -0.194990 Total kinetic energy from orbitals=-1.311221190068D+01 Exact polarizability: 50.204 0.002 36.603 -3.206 -0.001 11.226 Approx polarizability: 30.371 -0.002 29.167 -1.596 -0.001 7.188 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 --- -0.4674 -0.1132 -0.0667 2.2704 4.8551 7.0405 Low frequencies --- 78.1408 281.9637 431.3940 Diagonal vibrational polarizability: 1.8268172 2.9983071 5.6196113 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 -- 78.1267 281.9636 431.3940 Red. masses -- 1.6804 2.2349 1.3834 Frc consts -- 0.0060 0.1047 0.1517 IR Inten -- 0.2010 0.7297 7.4267 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 0.11 0.02 -0.08 -0.08 0.05 0.07 0.07 2 6 0.02 -0.06 -0.11 -0.02 -0.08 0.08 0.05 -0.07 0.07 3 6 0.07 0.06 -0.08 0.20 0.05 0.02 -0.04 0.02 -0.04 4 6 -0.07 0.06 0.08 -0.20 0.05 -0.02 -0.04 -0.02 -0.04 5 1 0.17 0.18 -0.39 0.38 -0.11 0.22 -0.27 -0.07 0.29 6 1 -0.04 0.05 -0.07 -0.22 0.35 0.07 0.04 -0.02 -0.49 7 1 -0.17 0.18 0.39 -0.38 -0.11 -0.22 -0.27 0.06 0.29 8 1 0.04 0.05 0.07 0.22 0.35 -0.07 0.04 0.02 -0.49 9 1 0.15 -0.17 -0.44 0.03 0.04 0.25 0.12 -0.16 -0.20 10 1 -0.15 -0.17 0.44 -0.03 0.04 -0.24 0.12 0.16 -0.20 4 5 6 A A A Frequencies -- 601.7082 675.2490 915.3088 Red. masses -- 1.7107 1.3261 1.5086 Frc consts -- 0.3649 0.3563 0.7447 IR Inten -- 1.8390 0.5686 5.0083 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.14 -0.02 -0.03 -0.02 0.11 0.08 0.01 0.02 2 6 0.09 -0.14 -0.02 0.03 -0.02 -0.11 -0.08 0.01 -0.02 3 6 -0.05 0.03 0.02 -0.02 0.02 -0.01 0.12 0.01 0.03 4 6 -0.05 -0.03 0.02 0.02 0.02 0.00 -0.12 0.01 -0.03 5 1 -0.27 0.24 -0.28 -0.15 -0.12 0.36 -0.36 0.16 -0.02 6 1 -0.11 0.38 0.29 -0.08 0.17 0.52 -0.14 -0.52 0.16 7 1 -0.27 -0.24 -0.28 0.15 -0.12 -0.36 0.36 0.16 0.02 8 1 -0.11 -0.38 0.29 0.08 0.17 -0.52 0.14 -0.52 -0.16 9 1 -0.02 -0.12 0.07 0.08 0.01 -0.08 0.02 0.06 0.03 10 1 -0.02 0.12 0.07 -0.08 0.01 0.08 -0.02 0.06 -0.02 7 8 9 A A A Frequencies -- 935.3453 972.9944 1038.7099 Red. masses -- 1.1660 1.3852 1.5464 Frc consts -- 0.6010 0.7726 0.9830 IR Inten -- 28.9951 4.7701 38.7169 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.07 0.05 0.05 -0.11 -0.07 -0.08 0.00 2 6 -0.01 0.02 0.07 -0.05 0.05 0.11 -0.07 0.08 0.00 3 6 -0.01 0.00 -0.03 0.01 -0.02 0.02 0.10 0.03 0.04 4 6 -0.01 0.00 -0.03 -0.01 -0.02 -0.02 0.10 -0.03 0.04 5 1 0.15 0.05 -0.21 0.00 -0.10 0.20 -0.34 0.20 -0.09 6 1 -0.06 -0.03 0.23 -0.03 0.02 0.08 0.12 0.42 -0.20 7 1 0.15 -0.05 -0.22 0.00 -0.10 -0.20 -0.34 -0.20 -0.09 8 1 -0.06 0.03 0.23 0.03 0.02 -0.08 0.12 -0.42 -0.20 9 1 0.20 -0.19 -0.54 0.04 -0.26 -0.59 -0.19 -0.08 -0.20 10 1 0.20 0.19 -0.53 -0.05 -0.26 0.60 -0.19 0.08 -0.20 10 11 12 A A A Frequencies -- 1045.1706 1046.8689 1136.7476 Red. masses -- 1.3422 1.3379 1.6126 Frc consts -- 0.8638 0.8639 1.2278 IR Inten -- 18.1614 134.7568 0.0691 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.01 0.02 -0.03 -0.11 -0.06 -0.09 2 6 0.00 0.01 0.03 0.01 -0.02 -0.03 0.11 -0.06 0.09 3 6 -0.02 -0.04 0.11 -0.03 -0.05 0.10 -0.02 0.05 0.02 4 6 0.02 -0.04 -0.11 -0.03 0.05 0.10 0.02 0.05 -0.02 5 1 0.09 0.19 -0.45 0.13 0.18 -0.47 -0.27 0.12 0.00 6 1 -0.09 0.18 0.44 0.07 -0.21 -0.41 0.04 -0.04 -0.01 7 1 -0.09 0.20 0.47 0.13 -0.17 -0.45 0.27 0.12 0.00 8 1 0.09 0.18 -0.43 0.08 0.21 -0.42 -0.04 -0.04 0.01 9 1 -0.02 0.00 0.02 0.02 -0.02 -0.04 0.61 0.11 0.00 10 1 0.02 0.00 -0.02 0.02 0.02 -0.04 -0.61 0.11 0.00 13 14 15 A A A Frequencies -- 1259.3320 1285.8565 1328.6407 Red. masses -- 1.1427 1.3861 1.0874 Frc consts -- 1.0677 1.3503 1.1309 IR Inten -- 0.3118 0.2188 10.9253 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.01 -0.03 0.10 0.05 0.03 -0.03 0.03 0.00 2 6 -0.04 0.01 -0.03 -0.09 0.05 -0.03 -0.03 -0.03 0.00 3 6 0.01 0.05 0.03 -0.02 -0.06 -0.02 -0.02 0.03 0.01 4 6 0.01 -0.05 0.03 0.02 -0.06 0.02 -0.02 -0.03 0.01 5 1 -0.19 0.12 0.01 0.33 -0.16 -0.02 0.46 -0.14 0.04 6 1 0.00 -0.05 0.02 -0.01 -0.08 0.03 0.03 0.46 -0.18 7 1 -0.19 -0.12 0.01 -0.33 -0.16 0.02 0.46 0.15 0.04 8 1 0.00 0.05 0.02 0.01 -0.08 -0.04 0.03 -0.46 -0.18 9 1 0.60 0.28 0.03 0.50 0.29 0.01 0.14 0.04 0.02 10 1 0.60 -0.28 0.03 -0.51 0.29 -0.02 0.14 -0.04 0.02 16 17 18 A A A Frequencies -- 1350.4412 1778.4583 1789.3696 Red. masses -- 1.2713 8.4033 9.0903 Frc consts -- 1.3660 15.6598 17.1486 IR Inten -- 24.4724 2.3371 0.9420 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 -0.02 0.27 -0.33 -0.07 0.37 -0.28 -0.05 2 6 0.08 0.00 0.02 0.27 0.33 -0.07 -0.38 -0.29 0.05 3 6 -0.03 0.06 0.02 -0.24 0.30 0.07 -0.24 0.28 0.07 4 6 0.03 0.06 -0.02 -0.24 -0.30 0.07 0.24 0.29 -0.07 5 1 0.43 -0.12 0.04 0.11 0.16 0.10 0.10 0.18 0.08 6 1 -0.02 -0.49 0.20 -0.20 0.03 -0.08 0.19 0.01 0.02 7 1 -0.42 -0.12 -0.04 0.11 -0.16 0.10 -0.11 0.18 -0.08 8 1 0.02 -0.49 -0.20 -0.20 -0.03 -0.08 -0.19 0.01 -0.02 9 1 -0.09 -0.06 0.00 -0.23 0.06 -0.10 -0.01 -0.20 0.09 10 1 0.09 -0.06 0.00 -0.23 -0.06 -0.10 0.01 -0.20 -0.09 19 20 21 A A A Frequencies -- 2721.5448 2723.6205 2746.5146 Red. masses -- 1.0803 1.0833 1.0829 Frc consts -- 4.7143 4.7347 4.8129 IR Inten -- 34.0576 0.4025 73.9319 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 0.00 0.02 0.01 0.02 0.04 0.02 2 6 0.01 -0.02 0.01 0.00 0.02 -0.01 0.02 -0.03 0.02 3 6 -0.04 -0.03 -0.02 -0.04 -0.03 -0.02 0.03 0.02 0.01 4 6 -0.03 0.02 -0.02 0.04 -0.03 0.02 0.03 -0.02 0.01 5 1 0.12 0.41 0.20 0.10 0.35 0.16 -0.06 -0.23 -0.11 6 1 0.35 0.02 0.06 -0.46 -0.02 -0.08 -0.27 -0.01 -0.05 7 1 0.10 -0.35 0.16 -0.12 0.42 -0.20 -0.05 0.20 -0.09 8 1 0.42 -0.02 0.08 0.38 -0.02 0.07 -0.31 0.01 -0.06 9 1 -0.12 0.30 -0.14 0.13 -0.32 0.15 -0.18 0.47 -0.23 10 1 -0.14 -0.36 -0.17 -0.10 -0.26 -0.13 -0.20 -0.53 -0.26 22 23 24 A A A Frequencies -- 2752.6461 2784.5406 2790.5747 Red. masses -- 1.0853 1.0550 1.0544 Frc consts -- 4.8452 4.8195 4.8379 IR Inten -- 128.0490 140.8771 74.7770 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.02 0.01 0.01 0.03 -0.04 -0.01 0.03 -0.03 -0.01 4 6 -0.03 0.02 -0.01 0.03 0.04 -0.01 -0.03 -0.04 0.01 5 1 -0.05 -0.19 -0.09 0.15 0.43 0.21 0.15 0.43 0.21 6 1 0.26 0.01 0.05 -0.49 0.01 -0.10 0.49 -0.01 0.10 7 1 0.05 -0.21 0.10 0.15 -0.42 0.21 -0.15 0.43 -0.21 8 1 -0.23 0.01 -0.04 -0.49 -0.01 -0.10 -0.49 -0.01 -0.10 9 1 0.22 -0.56 0.27 0.01 -0.04 0.02 0.00 0.02 -0.01 10 1 -0.19 -0.49 -0.24 0.01 0.04 0.02 0.00 0.02 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 83.87795 322.64186 390.91419 X 0.99998 0.00001 0.00658 Y -0.00001 1.00000 0.00004 Z -0.00658 -0.00004 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03262 0.26845 0.22157 Rotational constants (GHZ): 21.51628 5.59364 4.61672 Zero-point vibrational energy 206183.1 (Joules/Mol) 49.27895 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 112.41 405.68 620.68 865.72 971.53 (Kelvin) 1316.92 1345.75 1399.92 1494.47 1503.77 1506.21 1635.52 1811.90 1850.06 1911.62 1942.98 2558.80 2574.50 3915.69 3918.68 3951.62 3960.44 4006.33 4015.01 Zero-point correction= 0.078531 (Hartree/Particle) Thermal correction to Energy= 0.083447 Thermal correction to Enthalpy= 0.084392 Thermal correction to Gibbs Free Energy= 0.051315 Sum of electronic and zero-point Energies= 0.124983 Sum of electronic and thermal Energies= 0.129900 Sum of electronic and thermal Enthalpies= 0.130844 Sum of electronic and thermal Free Energies= 0.097767 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.364 16.168 69.615 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.874 Vibrational 50.587 10.206 7.858 Vibration 1 0.599 1.964 3.937 Vibration 2 0.681 1.707 1.522 Vibration 3 0.792 1.402 0.854 Vibration 4 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.249324D-23 -23.603237 -54.348461 Total V=0 0.329944D+13 12.518441 28.824775 Vib (Bot) 0.433591D-35 -35.362920 -81.426133 Vib (Bot) 1 0.263678D+01 0.421073 0.969557 Vib (Bot) 2 0.681159D+00 -0.166751 -0.383959 Vib (Bot) 3 0.403457D+00 -0.394202 -0.907684 Vib (Bot) 4 0.247724D+00 -0.606033 -1.395441 Vib (V=0) 0.573796D+01 0.758757 1.747103 Vib (V=0) 1 0.318376D+01 0.502941 1.158064 Vib (V=0) 2 0.134497D+01 0.128713 0.296373 Vib (V=0) 3 0.114248D+01 0.057848 0.133200 Vib (V=0) 4 0.105800D+01 0.024487 0.056383 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368190D+05 4.566071 10.513768 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017174 0.000068075 -0.000046918 2 6 0.000212381 -0.000050181 0.000057447 3 6 -0.000031728 0.000046076 -0.000084266 4 6 -0.000028328 0.000000047 -0.000005998 5 1 -0.000009092 -0.000003748 0.000038126 6 1 -0.000004356 -0.000014295 0.000001775 7 1 -0.000017024 -0.000005884 0.000009861 8 1 -0.000017734 -0.000000062 0.000044745 9 1 -0.000064581 0.000039945 -0.000030639 10 1 -0.000022364 -0.000079972 0.000015867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212381 RMS 0.000054003 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000097795 RMS 0.000036614 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 --- 0.00092 0.01926 0.02098 0.02549 0.02713 Eigenvalues --- 0.04660 0.04743 0.08558 0.08610 0.10478 Eigenvalues --- 0.10540 0.10951 0.11244 0.13354 0.14010 Eigenvalues --- 0.26893 0.26927 0.27508 0.27646 0.28096 Eigenvalues --- 0.28164 0.42659 0.77719 0.78879 Angle between quadratic step and forces= 44.43 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00037707 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77968 -0.00010 0.00000 -0.00030 -0.00030 2.77938 R2 2.51984 -0.00007 0.00000 -0.00003 -0.00003 2.51982 R3 2.06723 -0.00008 0.00000 -0.00031 -0.00031 2.06692 R4 2.51975 0.00004 0.00000 0.00006 0.00006 2.51982 R5 2.06658 0.00007 0.00000 0.00035 0.00035 2.06692 R6 2.04304 0.00000 0.00000 0.00001 0.00001 2.04305 R7 2.04119 -0.00002 0.00000 -0.00006 -0.00006 2.04113 R8 2.04111 0.00000 0.00000 0.00002 0.00002 2.04113 R9 2.04306 0.00000 0.00000 0.00000 0.00000 2.04305 A1 2.16714 -0.00005 0.00000 -0.00034 -0.00034 2.16680 A2 1.99588 0.00003 0.00000 0.00029 0.00029 1.99617 A3 2.12008 0.00001 0.00000 0.00006 0.00006 2.12013 A4 2.16646 0.00003 0.00000 0.00034 0.00034 2.16680 A5 1.99590 0.00002 0.00000 0.00028 0.00028 1.99617 A6 2.12075 -0.00006 0.00000 -0.00061 -0.00061 2.12013 A7 2.15490 -0.00001 0.00000 -0.00008 -0.00008 2.15483 A8 2.15129 0.00000 0.00000 -0.00003 -0.00003 2.15126 A9 1.97696 0.00001 0.00000 0.00011 0.00011 1.97708 A10 2.15122 0.00000 0.00000 0.00004 0.00004 2.15126 A11 2.15462 0.00002 0.00000 0.00021 0.00021 2.15483 A12 1.97732 -0.00002 0.00000 -0.00024 -0.00024 1.97708 D1 0.77847 -0.00002 0.00000 -0.00049 -0.00049 0.77798 D2 -2.37683 -0.00001 0.00000 -0.00027 -0.00027 -2.37710 D3 -2.37734 0.00001 0.00000 0.00024 0.00024 -2.37710 D4 0.75055 0.00002 0.00000 0.00046 0.00046 0.75101 D5 -0.00461 -0.00002 0.00000 -0.00023 -0.00023 -0.00484 D6 3.12775 0.00005 0.00000 0.00118 0.00118 3.12893 D7 -3.13103 -0.00005 0.00000 -0.00101 -0.00101 -3.13203 D8 0.00134 0.00002 0.00000 0.00040 0.00040 0.00174 D9 3.12858 0.00001 0.00000 0.00035 0.00035 3.12893 D10 -0.00522 0.00001 0.00000 0.00038 0.00038 -0.00484 D11 0.00163 0.00000 0.00000 0.00011 0.00011 0.00174 D12 -3.13217 0.00000 0.00000 0.00014 0.00014 -3.13203 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.000806 0.001800 YES RMS Displacement 0.000377 0.001200 YES Predicted change in Energy=-1.628382D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4709 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.3334 -DE/DX = -0.0001 ! ! R3 R(1,10) 1.0939 -DE/DX = -0.0001 ! ! R4 R(2,4) 1.3334 -DE/DX = 0.0 ! ! R5 R(2,9) 1.0936 -DE/DX = 0.0001 ! ! R6 R(3,5) 1.0811 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0802 -DE/DX = 0.0 ! ! R8 R(4,6) 1.0801 -DE/DX = 0.0 ! ! R9 R(4,7) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,3) 124.168 -DE/DX = 0.0 ! ! A2 A(2,1,10) 114.3555 -DE/DX = 0.0 ! ! A3 A(3,1,10) 121.4714 -DE/DX = 0.0 ! ! A4 A(1,2,4) 124.1289 -DE/DX = 0.0 ! ! A5 A(1,2,9) 114.3565 -DE/DX = 0.0 ! ! A6 A(4,2,9) 121.5099 -DE/DX = -0.0001 ! ! A7 A(1,3,5) 123.4668 -DE/DX = 0.0 ! ! A8 A(1,3,8) 123.2597 -DE/DX = 0.0 ! ! A9 A(5,3,8) 113.2716 -DE/DX = 0.0 ! ! A10 A(2,4,6) 123.2561 -DE/DX = 0.0 ! ! A11 A(2,4,7) 123.4507 -DE/DX = 0.0 ! ! A12 A(6,4,7) 113.2919 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 44.6028 -DE/DX = 0.0 ! ! D2 D(3,1,2,9) -136.1822 -DE/DX = 0.0 ! ! D3 D(10,1,2,4) -136.2114 -DE/DX = 0.0 ! ! D4 D(10,1,2,9) 43.0036 -DE/DX = 0.0 ! ! D5 D(2,1,3,5) -0.2642 -DE/DX = 0.0 ! ! D6 D(2,1,3,8) 179.207 -DE/DX = 0.0001 ! ! D7 D(10,1,3,5) -179.3946 -DE/DX = 0.0 ! ! D8 D(10,1,3,8) 0.0766 -DE/DX = 0.0 ! ! D9 D(1,2,4,6) 179.2544 -DE/DX = 0.0 ! ! D10 D(1,2,4,7) -0.2989 -DE/DX = 0.0 ! ! D11 D(9,2,4,6) 0.0932 -DE/DX = 0.0 ! ! D12 D(9,2,4,7) -179.46 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-283|Freq|RPM6|ZDO|C4H6|CJC415|06-Mar-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,0.7627387596,0.5557969257,0.095525825|C,-0.70794 67936,0.5305617942,0.084592496|C,1.5315891221,-0.5166302345,-0.0964131 05|C,-1.4449030343,-0.3941369379,0.7008511971|H,1.1384789356,-1.507912 9849,-0.2743590132|H,-2.5249840275,-0.3924869364,0.6932893652|H,-1.022 5829488,-1.21537133,1.2630625141|H,2.6110861095,-0.4790674078,-0.09762 71902|H,-1.1690412472,1.3534851229,-0.4686860899|H,1.1957087147,1.5462 852387,0.263332901||Version=EM64W-G09RevD.01|State=1-A|HF=0.0464524|RM SD=9.516e-010|RMSF=5.400e-005|ZeroPoint=0.078531|Thermal=0.0834474|Dip ole=-0.0007497,0.0551231,-0.0121785|DipoleDeriv=0.0587614,-0.0156337,- 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Proverb Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 06 16:26:22 2018.