Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3496. 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 15-Nov-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\kgw15\Desktop\EX1\reactants\flat_diene_pm6-MO.chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # opt pm6 geom=connectivity gfprint integral=grid=ultrafine pop=full -------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.50567 -0.51054 0.00002 H 1.1213 -1.52038 0.0001 H 2.58499 -0.46759 -0.00002 C 0.73395 0.57923 -0.00002 H 1.1855 1.57671 -0.0001 C -0.73415 0.57919 0.00003 H -1.18584 1.57654 0.0001 C -1.50556 -0.51072 -0.00002 H -1.12055 -1.52029 -0.0001 H -2.58485 -0.46792 0.00002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0805 estimate D2E/DX2 ! ! R2 R(1,3) 1.0802 estimate D2E/DX2 ! ! R3 R(1,4) 1.3353 estimate D2E/DX2 ! ! R4 R(4,5) 1.0949 estimate D2E/DX2 ! ! R5 R(4,6) 1.4681 estimate D2E/DX2 ! ! R6 R(6,7) 1.0949 estimate D2E/DX2 ! ! R7 R(6,8) 1.3353 estimate D2E/DX2 ! ! R8 R(8,9) 1.0805 estimate D2E/DX2 ! ! R9 R(8,10) 1.0801 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.1169 estimate D2E/DX2 ! ! A2 A(2,1,4) 123.8575 estimate D2E/DX2 ! ! A3 A(3,1,4) 123.0256 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.34 estimate D2E/DX2 ! ! A5 A(1,4,6) 125.3026 estimate D2E/DX2 ! ! A6 A(5,4,6) 114.3574 estimate D2E/DX2 ! ! A7 A(4,6,7) 114.3636 estimate D2E/DX2 ! ! A8 A(4,6,8) 125.2917 estimate D2E/DX2 ! ! A9 A(7,6,8) 120.3446 estimate D2E/DX2 ! ! A10 A(6,8,9) 123.8352 estimate D2E/DX2 ! ! A11 A(6,8,10) 123.0189 estimate D2E/DX2 ! ! A12 A(9,8,10) 113.146 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -0.0002 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.9999 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 179.9928 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -0.0073 estimate D2E/DX2 ! ! D7 D(5,4,6,7) -0.0073 estimate D2E/DX2 ! ! D8 D(5,4,6,8) 179.9926 estimate D2E/DX2 ! ! D9 D(4,6,8,9) -0.0001 estimate D2E/DX2 ! ! D10 D(4,6,8,10) -180.0 estimate D2E/DX2 ! ! D11 D(7,6,8,9) 179.9998 estimate D2E/DX2 ! ! D12 D(7,6,8,10) -0.0001 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.505672 -0.510540 0.000019 2 1 0 1.121297 -1.520384 0.000098 3 1 0 2.584989 -0.467592 -0.000022 4 6 0 0.733948 0.579231 -0.000024 5 1 0 1.185496 1.576714 -0.000104 6 6 0 -0.734149 0.579186 0.000025 7 1 0 -1.185843 1.576542 0.000102 8 6 0 -1.505561 -0.510722 -0.000019 9 1 0 -1.120554 -1.520286 -0.000098 10 1 0 -2.584850 -0.467918 0.000019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080523 0.000000 3 H 1.080171 1.802988 0.000000 4 C 1.335350 2.135046 2.126544 0.000000 5 H 2.111668 3.097763 2.477452 1.094928 0.000000 6 C 2.490843 2.801941 3.480290 1.468097 2.163354 7 H 3.405901 3.861845 4.289249 2.163383 2.371339 8 C 3.011233 2.814214 4.090777 2.490662 3.405756 9 H 2.813654 2.241851 3.852170 2.801276 3.861253 10 H 4.090744 3.852689 5.169839 3.480078 4.289059 6 7 8 9 10 6 C 0.000000 7 H 1.094873 0.000000 8 C 1.335281 2.111609 0.000000 9 H 2.134735 3.097516 1.080486 0.000000 10 H 2.126387 2.477304 1.080137 1.803231 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.505672 -0.510540 -0.000019 2 1 0 -1.121297 -1.520384 -0.000098 3 1 0 -2.584989 -0.467592 0.000022 4 6 0 -0.733948 0.579231 0.000024 5 1 0 -1.185496 1.576714 0.000104 6 6 0 0.734149 0.579186 -0.000025 7 1 0 1.185843 1.576542 -0.000102 8 6 0 1.505561 -0.510722 0.000019 9 1 0 1.120554 -1.520286 0.000098 10 1 0 2.584850 -0.467918 -0.000019 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7058559 5.8648097 4.5702997 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.845308074593 -0.964781058487 -0.000035841806 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 H2 Shell 2 S 6 bf 5 - 5 -2.118944658893 -2.873109680785 -0.000185130170 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 H3 Shell 3 S 6 bf 6 - 6 -4.884921612327 -0.883621029320 0.000041636966 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 C4 Shell 4 SP 6 bf 7 - 10 -1.386960992517 1.094587628157 0.000045416418 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 11 - 11 -2.240262982557 2.979557350159 0.000196594509 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 1.387340273991 1.094502493618 -0.000047180162 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 2.240918295663 2.979232160806 -0.000192689075 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 2.845097617702 -0.965125187319 0.000035967787 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 2.117539761849 -2.872924635538 0.000185256152 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 4.884658248763 -0.884237421137 -0.000035841806 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 70.7021455481 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) = 0.469145571447E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 1.0036 ********************************************************************** 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 -- -1.03448 -0.94045 -0.80967 -0.67674 -0.62064 Alpha occ. eigenvalues -- -0.55081 -0.52088 -0.45601 -0.43942 -0.43744 Alpha occ. eigenvalues -- -0.35166 Alpha virt. eigenvalues -- 0.01101 0.07397 0.16143 0.18984 0.21336 Alpha virt. eigenvalues -- 0.21559 0.21592 0.23013 0.23276 0.23405 Alpha virt. eigenvalues -- 0.24475 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03448 -0.94045 -0.80967 -0.67674 -0.62064 1 1 C 1S 0.37183 0.47557 0.36560 0.23627 0.05393 2 1PX 0.11225 0.02027 -0.09089 -0.13535 -0.36326 3 1PY 0.10739 0.10576 -0.14008 -0.32961 0.13897 4 1PZ 0.00000 0.00000 0.00000 -0.00002 0.00002 5 2 H 1S 0.15102 0.16826 0.23401 0.26264 -0.14144 6 3 H 1S 0.12407 0.21234 0.21798 0.19466 0.26237 7 4 C 1S 0.50446 0.32712 -0.29137 -0.30667 -0.01039 8 1PX 0.05713 -0.22297 -0.22209 0.16552 -0.30709 9 1PY -0.09628 -0.10778 -0.24387 -0.13878 0.30650 10 1PZ -0.00001 0.00000 0.00000 -0.00002 0.00002 11 5 H 1S 0.17923 0.14411 -0.20617 -0.26376 0.26175 12 6 C 1S 0.50466 -0.32680 -0.29134 0.30670 -0.01058 13 1PX -0.05702 -0.22298 0.22208 0.16565 0.30705 14 1PY -0.09636 0.10779 -0.24391 0.13903 0.30645 15 1PZ 0.00001 0.00000 0.00000 -0.00002 -0.00002 16 7 H 1S 0.17932 -0.14399 -0.20617 0.26397 0.26162 17 8 C 1S 0.37212 -0.47533 0.36559 -0.23627 0.05408 18 1PX -0.11227 0.02018 0.09084 -0.13503 0.36361 19 1PY 0.10748 -0.10572 -0.14006 0.32965 0.13871 20 1PZ 0.00000 0.00000 0.00000 -0.00002 -0.00002 21 9 H 1S 0.15116 -0.16815 0.23398 -0.26265 -0.14141 22 10 H 1S 0.12419 -0.21226 0.21797 -0.19451 0.26266 6 7 8 9 10 O O O O O Eigenvalues -- -0.55081 -0.52088 -0.45601 -0.43942 -0.43744 1 1 C 1S -0.01528 0.04085 -0.03646 0.00187 0.00002 2 1PX 0.11914 0.49611 0.11008 0.32830 0.00002 3 1PY 0.44633 -0.03532 -0.39230 -0.12109 0.00004 4 1PZ 0.00003 -0.00004 0.00004 -0.00002 0.43707 5 2 H 1S -0.28149 0.15378 0.28790 0.20882 -0.00004 6 3 H 1S -0.08505 -0.33757 -0.11937 -0.27520 0.00001 7 4 C 1S 0.01033 0.04952 0.08366 -0.05095 -0.00001 8 1PX -0.29688 0.01408 0.00474 -0.42171 0.00002 9 1PY -0.31313 -0.28797 0.35721 0.15010 -0.00012 10 1PZ 0.00000 -0.00005 0.00013 0.00002 0.55576 11 5 H 1S -0.11689 -0.16697 0.31683 0.23611 -0.00007 12 6 C 1S 0.01036 -0.04948 -0.08355 -0.05108 0.00002 13 1PX 0.29689 0.01376 0.00399 0.42174 0.00001 14 1PY -0.31292 0.28803 -0.35751 0.14947 0.00011 15 1PZ 0.00000 -0.00005 0.00013 -0.00001 0.55585 16 7 H 1S -0.11669 0.16693 -0.31724 0.23559 0.00007 17 8 C 1S -0.01541 -0.04082 0.03642 0.00193 -0.00002 18 1PX -0.11871 0.49604 0.11067 -0.32812 0.00003 19 1PY 0.44644 0.03481 0.39250 -0.12036 -0.00004 20 1PZ -0.00003 -0.00004 0.00004 0.00003 0.43718 21 9 H 1S -0.28161 -0.15355 -0.28824 0.20838 0.00004 22 10 H 1S -0.08488 0.33753 0.11976 -0.27497 0.00000 11 12 13 14 15 O V V V V Eigenvalues -- -0.35166 0.01101 0.07397 0.16143 0.18984 1 1 C 1S 0.00000 0.00000 0.00001 -0.01000 0.09317 2 1PX 0.00002 0.00002 0.00002 0.14138 0.02350 3 1PY -0.00004 -0.00004 -0.00002 -0.00655 0.32145 4 1PZ 0.56543 0.55582 0.42464 -0.00001 0.00001 5 2 H 1S 0.00000 0.00000 0.00000 -0.09289 0.24110 6 3 H 1S 0.00000 0.00000 0.00000 0.22260 -0.08027 7 4 C 1S 0.00000 0.00000 0.00000 0.27643 0.02253 8 1PX 0.00001 -0.00001 -0.00002 0.58434 0.01542 9 1PY -0.00002 0.00003 0.00004 -0.02480 0.40307 10 1PZ 0.42472 -0.43716 -0.56536 -0.00002 0.00004 11 5 H 1S 0.00001 0.00001 -0.00001 0.05691 -0.39966 12 6 C 1S 0.00000 0.00000 0.00000 -0.27640 0.02232 13 1PX -0.00001 -0.00001 0.00002 0.58439 -0.01502 14 1PY -0.00002 -0.00003 0.00004 0.02451 0.40300 15 1PZ -0.42462 -0.43709 0.56540 -0.00002 -0.00004 16 7 H 1S 0.00001 -0.00001 -0.00001 -0.05672 -0.39958 17 8 C 1S 0.00000 0.00000 0.00001 0.00991 0.09313 18 1PX -0.00001 0.00001 -0.00002 0.14138 -0.02339 19 1PY -0.00004 0.00004 -0.00002 0.00630 0.32142 20 1PZ -0.56533 0.55579 -0.42470 -0.00001 -0.00001 21 9 H 1S 0.00000 0.00000 0.00000 0.09276 0.24113 22 10 H 1S 0.00000 0.00000 0.00000 -0.22251 -0.08029 16 17 18 19 20 V V V V V Eigenvalues -- 0.21336 0.21559 0.21592 0.23013 0.23276 1 1 C 1S 0.13105 -0.16611 0.11932 0.42390 -0.19131 2 1PX 0.16856 -0.16319 0.44917 -0.05182 0.37659 3 1PY -0.08443 -0.42925 0.08961 -0.17706 -0.07774 4 1PZ -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 5 2 H 1S -0.26031 -0.21505 -0.18069 -0.39336 -0.05765 6 3 H 1S 0.06625 0.00255 0.33750 -0.32246 0.46144 7 4 C 1S -0.35037 0.29729 -0.25767 -0.01646 -0.03899 8 1PX 0.00764 -0.15398 0.16113 0.03728 -0.24036 9 1PY -0.22045 -0.31672 0.16589 0.14092 0.13390 10 1PZ -0.00001 -0.00001 0.00001 0.00001 0.00002 11 5 H 1S 0.45399 -0.01672 0.09988 -0.07641 -0.16005 12 6 C 1S 0.34787 -0.29989 -0.25785 -0.01689 0.04203 13 1PX 0.00606 -0.15548 -0.15968 -0.03803 -0.23787 14 1PY 0.22212 0.31833 0.16021 0.14071 -0.13342 15 1PZ -0.00001 -0.00001 -0.00001 -0.00001 0.00001 16 7 H 1S -0.45307 0.01776 0.10422 -0.07568 0.15697 17 8 C 1S -0.12970 0.16678 0.11865 0.42443 0.18878 18 1PX 0.16441 -0.16784 -0.44873 0.05248 0.37538 19 1PY 0.08527 0.43037 0.08462 -0.17625 0.07518 20 1PZ -0.00001 -0.00003 0.00001 0.00001 -0.00002 21 9 H 1S 0.25851 0.21360 -0.18505 -0.39281 0.05704 22 10 H 1S -0.06325 0.00147 0.33796 -0.32354 -0.45849 21 22 V V Eigenvalues -- 0.23405 0.24475 1 1 C 1S 0.14757 0.36618 2 1PX -0.14089 0.08086 3 1PY 0.30558 -0.16468 4 1PZ 0.00002 -0.00001 5 2 H 1S 0.18291 -0.41332 6 3 H 1S -0.24362 -0.15347 7 4 C 1S -0.30090 0.02271 8 1PX 0.24332 0.00055 9 1PY -0.08911 0.30015 10 1PZ -0.00002 0.00001 11 5 H 1S 0.33345 -0.21650 12 6 C 1S -0.30072 -0.02260 13 1PX -0.24557 0.00058 14 1PY -0.09022 -0.30040 15 1PZ 0.00001 0.00001 16 7 H 1S 0.33501 0.21660 17 8 C 1S 0.14954 -0.36650 18 1PX 0.14446 0.08127 19 1PY 0.30633 0.16471 20 1PZ -0.00002 -0.00001 21 9 H 1S 0.18336 0.41369 22 10 H 1S -0.24802 0.15338 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12011 2 1PX -0.03674 1.10353 3 1PY -0.05111 -0.05245 1.07864 4 1PZ 0.00000 -0.00001 0.00001 1.02149 5 2 H 1S 0.55327 0.31585 -0.74859 -0.00006 0.84849 6 3 H 1S 0.55659 -0.80866 0.06331 0.00003 -0.00062 7 4 C 1S 0.32464 0.30660 0.41087 0.00001 0.00423 8 1PX -0.27859 -0.11016 -0.33474 0.00001 0.01017 9 1PY -0.42439 -0.34990 -0.37428 -0.00008 0.01700 10 1PZ -0.00002 0.00002 -0.00007 0.96611 0.00000 11 5 H 1S -0.00909 -0.00394 -0.02495 0.00000 0.08903 12 6 C 1S -0.00325 -0.02089 0.00642 0.00000 -0.02030 13 1PX 0.01263 0.03206 0.01329 0.00000 0.02736 14 1PY 0.01099 -0.00255 0.00859 0.00001 0.00067 15 1PZ 0.00000 0.00000 0.00000 0.00570 0.00000 16 7 H 1S 0.03982 0.03303 0.04041 0.00001 0.00662 17 8 C 1S -0.01939 -0.01240 0.00783 -0.00001 0.00203 18 1PX 0.01239 0.00431 -0.00360 0.00000 -0.01231 19 1PY 0.00782 0.00359 -0.02155 -0.00003 0.00036 20 1PZ 0.00001 0.00000 0.00003 -0.25716 0.00000 21 9 H 1S 0.00205 0.01233 0.00034 0.00000 0.03299 22 10 H 1S 0.00667 0.00198 -0.00505 0.00000 -0.00267 6 7 8 9 10 6 3 H 1S 0.85179 7 4 C 1S -0.01490 1.10538 8 1PX -0.00207 -0.01492 0.98042 9 1PY 0.01062 0.06270 -0.03419 1.04933 10 1PZ 0.00000 0.00000 0.00000 0.00001 0.97852 11 5 H 1S -0.02253 0.56160 -0.33172 0.73524 0.00006 12 6 C 1S 0.05298 0.26377 0.47559 -0.02925 -0.00002 13 1PX -0.07928 -0.47562 -0.67103 0.02856 0.00003 14 1PY -0.00769 -0.02920 -0.02846 0.08308 0.00000 15 1PZ 0.00000 0.00002 0.00003 0.00000 0.25716 16 7 H 1S -0.01326 -0.02345 -0.02475 0.00519 0.00000 17 8 C 1S 0.00667 -0.00325 -0.01261 0.01099 0.00000 18 1PX -0.00198 0.02089 0.03205 0.00255 0.00000 19 1PY -0.00506 0.00643 -0.01329 0.00859 0.00000 20 1PZ 0.00000 0.00000 0.00000 -0.00001 0.00572 21 9 H 1S -0.00267 -0.02030 -0.02736 0.00067 0.00000 22 10 H 1S 0.00712 0.05298 0.07928 -0.00770 0.00000 11 12 13 14 15 11 5 H 1S 0.86231 12 6 C 1S -0.02345 1.10537 13 1PX 0.02475 0.01494 0.98044 14 1PY 0.00519 0.06270 0.03418 1.04934 15 1PZ 0.00000 0.00000 0.00000 -0.00001 0.97855 16 7 H 1S -0.01273 0.56162 0.33180 0.73518 -0.00006 17 8 C 1S 0.03982 0.32461 0.27850 -0.42442 0.00002 18 1PX -0.03302 -0.30648 -0.11001 0.34980 0.00001 19 1PY 0.04042 0.41098 0.33473 -0.37447 0.00007 20 1PZ -0.00001 -0.00002 0.00001 0.00007 0.96612 21 9 H 1S 0.00664 0.00425 -0.01016 0.01696 0.00000 22 10 H 1S -0.01327 -0.01488 0.00208 0.01061 0.00000 16 17 18 19 20 16 7 H 1S 0.86230 17 8 C 1S -0.00907 1.12010 18 1PX 0.00393 0.03676 1.10354 19 1PY -0.02496 -0.05116 0.05240 1.07863 20 1PZ 0.00000 0.00000 -0.00001 -0.00001 1.02145 21 9 H 1S 0.08903 0.55328 -0.31615 -0.74846 0.00006 22 10 H 1S -0.02251 0.55662 0.80865 0.06306 -0.00003 21 22 21 9 H 1S 0.84848 22 10 H 1S -0.00067 0.85179 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12011 2 1PX 0.00000 1.10353 3 1PY 0.00000 0.00000 1.07864 4 1PZ 0.00000 0.00000 0.00000 1.02149 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84849 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85179 7 4 C 1S 0.00000 1.10538 8 1PX 0.00000 0.00000 0.98042 9 1PY 0.00000 0.00000 0.00000 1.04933 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.97852 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86231 12 6 C 1S 0.00000 1.10537 13 1PX 0.00000 0.00000 0.98044 14 1PY 0.00000 0.00000 0.00000 1.04934 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97855 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86230 17 8 C 1S 0.00000 1.12010 18 1PX 0.00000 0.00000 1.10354 19 1PY 0.00000 0.00000 0.00000 1.07863 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.02145 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 0.84848 22 10 H 1S 0.00000 0.85179 Gross orbital populations: 1 1 1 C 1S 1.12011 2 1PX 1.10353 3 1PY 1.07864 4 1PZ 1.02149 5 2 H 1S 0.84849 6 3 H 1S 0.85179 7 4 C 1S 1.10538 8 1PX 0.98042 9 1PY 1.04933 10 1PZ 0.97852 11 5 H 1S 0.86231 12 6 C 1S 1.10537 13 1PX 0.98044 14 1PY 1.04934 15 1PZ 0.97855 16 7 H 1S 0.86230 17 8 C 1S 1.12010 18 1PX 1.10354 19 1PY 1.07863 20 1PZ 1.02145 21 9 H 1S 0.84848 22 10 H 1S 0.85179 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323765 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.848491 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851794 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.113648 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862310 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.113696 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 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 C 0.000000 0.000000 0.000000 0.000000 7 H 0.862304 0.000000 0.000000 0.000000 8 C 0.000000 4.323722 0.000000 0.000000 9 H 0.000000 0.000000 0.848483 0.000000 10 H 0.000000 0.000000 0.000000 0.851787 Mulliken charges: 1 1 C -0.323765 2 H 0.151509 3 H 0.148206 4 C -0.113648 5 H 0.137690 6 C -0.113696 7 H 0.137696 8 C -0.323722 9 H 0.151517 10 H 0.148213 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024050 4 C 0.024042 6 C 0.024000 8 C -0.023992 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.0736 Z= 0.0000 Tot= 0.0736 N-N= 7.070214554815D+01 E-N=-1.145186933670D+02 KE=-1.311535203748D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034482 -1.014475 2 O -0.940451 -0.918119 3 O -0.809673 -0.795583 4 O -0.676736 -0.666250 5 O -0.620636 -0.584039 6 O -0.550810 -0.482091 7 O -0.520882 -0.489639 8 O -0.456013 -0.443483 9 O -0.439422 -0.426646 10 O -0.437437 -0.402468 11 O -0.351665 -0.334884 12 V 0.011010 -0.246713 13 V 0.073972 -0.204898 14 V 0.161433 -0.164983 15 V 0.189845 -0.192074 16 V 0.213358 -0.227243 17 V 0.215586 -0.130026 18 V 0.215918 -0.165499 19 V 0.230125 -0.221540 20 V 0.232756 -0.178753 21 V 0.234049 -0.179216 22 V 0.244749 -0.191948 Total kinetic energy from orbitals=-1.311535203748D+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 -0.000047556 0.000095076 0.000000012 2 1 -0.000085323 -0.000061560 0.000000114 3 1 0.000118552 0.000006029 0.000000092 4 6 0.000216968 0.000086633 -0.000000615 5 1 -0.000125435 -0.000107966 0.000000116 6 6 -0.000133685 0.000134296 0.000000436 7 1 0.000122329 -0.000081161 0.000000019 8 6 0.000015722 0.000053771 -0.000000125 9 1 0.000054461 -0.000102908 -0.000000033 10 1 -0.000136032 -0.000022211 -0.000000017 ------------------------------------------------------------------- Cartesian Forces: Max 0.000216968 RMS 0.000083981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000150086 RMS 0.000066331 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01188 0.02113 0.02114 0.02944 0.02944 Eigenvalues --- 0.02945 0.02945 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.34249 0.34256 0.35931 0.35936 0.35969 Eigenvalues --- 0.35974 0.35978 0.58260 0.58276 RFO step: Lambda=-5.24395212D-07 EMin= 1.18796295D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00035193 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04189 0.00009 0.00000 0.00024 0.00024 2.04214 R2 2.04123 0.00012 0.00000 0.00033 0.00033 2.04156 R3 2.52345 -0.00004 0.00000 -0.00007 -0.00007 2.52338 R4 2.06911 -0.00015 0.00000 -0.00044 -0.00044 2.06868 R5 2.77430 0.00008 0.00000 0.00021 0.00021 2.77452 R6 2.06901 -0.00012 0.00000 -0.00036 -0.00036 2.06865 R7 2.52332 0.00010 0.00000 0.00017 0.00017 2.52348 R8 2.04182 0.00012 0.00000 0.00032 0.00032 2.04214 R9 2.04116 0.00014 0.00000 0.00038 0.00038 2.04154 A1 1.97426 0.00004 0.00000 0.00025 0.00025 1.97451 A2 2.16172 -0.00008 0.00000 -0.00049 -0.00049 2.16123 A3 2.14720 0.00004 0.00000 0.00023 0.00023 2.14744 A4 2.10033 0.00008 0.00000 0.00047 0.00047 2.10080 A5 2.18694 -0.00001 0.00000 -0.00005 -0.00005 2.18690 A6 1.99591 -0.00007 0.00000 -0.00043 -0.00043 1.99549 A7 1.99602 -0.00009 0.00000 -0.00054 -0.00054 1.99548 A8 2.18675 0.00002 0.00000 0.00008 0.00008 2.18684 A9 2.10041 0.00007 0.00000 0.00046 0.00046 2.10087 A10 2.16133 -0.00004 0.00000 -0.00024 -0.00024 2.16109 A11 2.14708 0.00005 0.00000 0.00030 0.00030 2.14738 A12 1.97477 -0.00001 0.00000 -0.00006 -0.00006 1.97471 D1 3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14158 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D5 3.14147 0.00000 0.00000 -0.00001 -0.00001 3.14146 D6 -0.00013 0.00000 0.00000 -0.00002 -0.00002 -0.00014 D7 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D8 3.14146 0.00000 0.00000 -0.00001 -0.00001 3.14146 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.001132 0.001800 YES RMS Displacement 0.000352 0.001200 YES Predicted change in Energy=-2.621976D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0805 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0802 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.3353 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0949 -DE/DX = -0.0002 ! ! R5 R(4,6) 1.4681 -DE/DX = 0.0001 ! ! R6 R(6,7) 1.0949 -DE/DX = -0.0001 ! ! R7 R(6,8) 1.3353 -DE/DX = 0.0001 ! ! R8 R(8,9) 1.0805 -DE/DX = 0.0001 ! ! R9 R(8,10) 1.0801 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 113.1169 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.8575 -DE/DX = -0.0001 ! ! A3 A(3,1,4) 123.0256 -DE/DX = 0.0 ! ! A4 A(1,4,5) 120.34 -DE/DX = 0.0001 ! ! A5 A(1,4,6) 125.3026 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3574 -DE/DX = -0.0001 ! ! A7 A(4,6,7) 114.3636 -DE/DX = -0.0001 ! ! A8 A(4,6,8) 125.2917 -DE/DX = 0.0 ! ! A9 A(7,6,8) 120.3446 -DE/DX = 0.0001 ! ! A10 A(6,8,9) 123.8352 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.0189 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.146 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.0002 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -180.0001 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 179.9928 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -0.0073 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -0.0073 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 179.9926 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) -0.0001 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) -180.0 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 179.9998 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) -0.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.505672 -0.510540 0.000019 2 1 0 1.121297 -1.520384 0.000098 3 1 0 2.584989 -0.467592 -0.000022 4 6 0 0.733948 0.579231 -0.000024 5 1 0 1.185496 1.576714 -0.000104 6 6 0 -0.734149 0.579186 0.000025 7 1 0 -1.185843 1.576542 0.000102 8 6 0 -1.505561 -0.510722 -0.000019 9 1 0 -1.120554 -1.520286 -0.000098 10 1 0 -2.584850 -0.467918 0.000019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080523 0.000000 3 H 1.080171 1.802988 0.000000 4 C 1.335350 2.135046 2.126544 0.000000 5 H 2.111668 3.097763 2.477452 1.094928 0.000000 6 C 2.490843 2.801941 3.480290 1.468097 2.163354 7 H 3.405901 3.861845 4.289249 2.163383 2.371339 8 C 3.011233 2.814214 4.090777 2.490662 3.405756 9 H 2.813654 2.241851 3.852170 2.801276 3.861253 10 H 4.090744 3.852689 5.169839 3.480078 4.289059 6 7 8 9 10 6 C 0.000000 7 H 1.094873 0.000000 8 C 1.335281 2.111609 0.000000 9 H 2.134735 3.097516 1.080486 0.000000 10 H 2.126387 2.477304 1.080137 1.803231 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.505672 -0.510540 -0.000019 2 1 0 -1.121297 -1.520384 -0.000098 3 1 0 -2.584989 -0.467592 0.000022 4 6 0 -0.733948 0.579231 0.000024 5 1 0 -1.185496 1.576714 0.000104 6 6 0 0.734149 0.579186 -0.000025 7 1 0 1.185843 1.576542 -0.000102 8 6 0 1.505561 -0.510722 0.000019 9 1 0 1.120554 -1.520286 0.000098 10 1 0 2.584850 -0.467918 -0.000019 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7058559 5.8648097 4.5702997 1|1| IMPERIAL COLLEGE-CHWS-134|FOpt|RPM6|ZDO|C4H6|KGW15|15-Nov-2017|0| |# opt pm6 geom=connectivity gfprint integral=grid=ultrafine pop=full| |Title Card Required||0,1|C,1.505672,-0.51054,0.000019|H,1.121297,-1.5 20384,0.000098|H,2.584989,-0.467592,-0.000022|C,0.733948,0.579231,-0.0 00024|H,1.185496,1.576714,-0.000104|C,-0.734149,0.579186,0.000025|H,-1 .185843,1.576542,0.000102|C,-1.505561,-0.510722,-0.000019|H,-1.120554, -1.520286,-0.000098|H,-2.58485,-0.467918,0.000019||Version=EM64W-G09Re vD.01|State=1-A|HF=0.0469146|RMSD=4.918e-009|RMSF=8.398e-005|Dipole=0. 0000673,0.0289749,-0.0000018|PG=C01 [X(C4H6)]||@ IN THIS SHORT LIFE THAT ONLY LASTS AN HOUR HOW MUCH, HOW LITTLE, IS WITHIN OUR POWER.... EMILY DICKINSON BOLTS OF MELODY NO. 521 Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 15 14:09:03 2017.