Entering Link 1 = C:\G09W\l1.exe PID= 5648. 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 14-Dec-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q1 -complete\ct1515 Butadiene opt pm6 jmol.chk 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 0.57938 0.00004 C -0.73424 0.57938 -0.00003 H 1.18491 1.57688 0.00012 H -1.18491 1.57688 -0.00015 C -1.50555 -0.51068 0.00003 H -2.58513 -0.46873 -0.00005 H -1.12012 -1.52035 0.00012 C 1.50555 -0.51068 -0.00002 H 2.58513 -0.46873 -0.00001 H 1.12012 -1.52035 -0.00016 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) 1.0946 estimate D2E/DX2 ! ! R3 R(1,8) 1.3353 estimate D2E/DX2 ! ! R4 R(2,4) 1.0946 estimate D2E/DX2 ! ! R5 R(2,5) 1.3353 estimate D2E/DX2 ! ! R6 R(5,6) 1.0804 estimate D2E/DX2 ! ! R7 R(5,7) 1.0807 estimate D2E/DX2 ! ! R8 R(8,9) 1.0804 estimate D2E/DX2 ! ! R9 R(8,10) 1.0807 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.3135 estimate D2E/DX2 ! ! A2 A(2,1,8) 125.2829 estimate D2E/DX2 ! ! A3 A(3,1,8) 120.4035 estimate D2E/DX2 ! ! A4 A(1,2,4) 114.3135 estimate D2E/DX2 ! ! A5 A(1,2,5) 125.2829 estimate D2E/DX2 ! ! A6 A(4,2,5) 120.4035 estimate D2E/DX2 ! ! A7 A(2,5,6) 123.0579 estimate D2E/DX2 ! ! A8 A(2,5,7) 123.8233 estimate D2E/DX2 ! ! A9 A(6,5,7) 113.1188 estimate D2E/DX2 ! ! A10 A(1,8,9) 123.0579 estimate D2E/DX2 ! ! A11 A(1,8,10) 123.8233 estimate D2E/DX2 ! ! A12 A(9,8,10) 113.1188 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 0.0088 estimate D2E/DX2 ! ! D2 D(3,1,2,5) -179.9915 estimate D2E/DX2 ! ! D3 D(8,1,2,4) -179.9897 estimate D2E/DX2 ! ! D4 D(8,1,2,5) 0.01 estimate D2E/DX2 ! ! D5 D(2,1,8,9) 179.9967 estimate D2E/DX2 ! ! D6 D(2,1,8,10) 0.0027 estimate D2E/DX2 ! ! D7 D(3,1,8,9) -0.0017 estimate D2E/DX2 ! ! D8 D(3,1,8,10) -179.9957 estimate D2E/DX2 ! ! D9 D(1,2,5,6) -179.9984 estimate D2E/DX2 ! ! D10 D(1,2,5,7) -0.0012 estimate D2E/DX2 ! ! D11 D(4,2,5,6) 0.0012 estimate D2E/DX2 ! ! D12 D(4,2,5,7) 179.9984 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 0.734239 0.579377 0.000038 2 6 0 -0.734239 0.579377 -0.000032 3 1 0 1.184911 1.576876 0.000116 4 1 0 -1.184911 1.576876 -0.000151 5 6 0 -1.505552 -0.510676 0.000031 6 1 0 -2.585127 -0.468731 -0.000050 7 1 0 -1.120119 -1.520352 0.000123 8 6 0 1.505552 -0.510676 -0.000015 9 1 0 2.585127 -0.468731 -0.000012 10 1 0 1.120119 -1.520352 -0.000159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468478 0.000000 3 H 1.094582 2.162901 0.000000 4 H 2.162901 1.094582 2.369822 0.000000 5 C 2.490960 1.335342 3.405358 2.112033 0.000000 6 H 3.480908 2.127044 4.289253 2.478934 1.080390 7 H 2.801340 2.134892 3.860827 3.097906 1.080742 8 C 1.335342 2.490960 2.112033 3.405358 3.011104 9 H 2.127044 3.480908 2.478934 4.289253 4.090894 10 H 2.134892 2.801340 3.097906 3.860827 2.813111 6 7 8 9 10 6 H 0.000000 7 H 1.803373 0.000000 8 C 4.090894 2.813111 0.000000 9 H 5.170254 3.851591 1.080390 0.000000 10 H 3.851591 2.240238 1.080742 1.803373 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 -0.734239 0.579377 -0.000038 2 6 0 0.734239 0.579377 0.000032 3 1 0 -1.184911 1.576876 -0.000116 4 1 0 1.184911 1.576876 0.000151 5 6 0 1.505552 -0.510676 -0.000031 6 1 0 2.585127 -0.468731 0.000050 7 1 0 1.120119 -1.520352 -0.000123 8 6 0 -1.505552 -0.510676 0.000015 9 1 0 -2.585127 -0.468731 0.000012 10 1 0 -1.120119 -1.520352 0.000159 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6979975 5.8650176 4.5700429 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.387510626084 1.094863983675 -0.000071872584 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 1.387510626084 1.094863983675 0.000060408245 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H3 Shell 3 S 6 bf 9 - 9 -2.239157281844 2.979863911502 -0.000219271222 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H4 Shell 4 S 6 bf 10 - 10 2.239157281844 2.979863911502 0.000285285655 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 11 - 14 2.845080958818 -0.965037656656 -0.000058644501 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 15 - 15 4.885182048728 -0.885773094012 0.000094423316 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 16 - 16 2.116718146242 -2.873048779603 -0.000232499305 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 -2.845080958818 -0.965037656656 0.000028282901 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 -4.885182048728 -0.885773094012 0.000022613723 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 -2.116718146242 -2.873048779603 0.000300403464 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 70.7002798816 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469142488706E-01 A.U. after 12 cycles NFock= 11 Conv=0.20D-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 -- -1.03441 -0.94031 -0.80967 -0.67673 -0.62057 Alpha occ. eigenvalues -- -0.55082 -0.52086 -0.45605 -0.43936 -0.43739 Alpha occ. eigenvalues -- -0.35168 Alpha virt. eigenvalues -- 0.01104 0.07395 0.16133 0.18991 0.21342 Alpha virt. eigenvalues -- 0.21558 0.21591 0.23005 0.23271 0.23402 Alpha virt. eigenvalues -- 0.24474 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03441 -0.94031 -0.80967 -0.67673 -0.62057 1 1 C 1S 0.50459 -0.32707 -0.29119 -0.30674 -0.01061 2 1PX 0.05710 0.22293 -0.22187 0.16547 -0.30696 3 1PY -0.09626 0.10782 -0.24413 -0.13905 0.30651 4 1PZ 0.00001 0.00000 0.00000 0.00003 -0.00002 5 2 C 1S 0.50459 0.32707 -0.29119 0.30674 -0.01061 6 1PX -0.05710 0.22293 0.22187 0.16547 0.30696 7 1PY -0.09626 -0.10782 -0.24413 0.13905 0.30651 8 1PZ -0.00001 0.00000 0.00000 0.00003 0.00003 9 3 H 1S 0.17940 -0.14404 -0.20645 -0.26395 0.26159 10 4 H 1S 0.17940 0.14404 -0.20645 0.26395 0.26159 11 5 C 1S 0.37192 0.47545 0.36563 -0.23634 0.05426 12 1PX -0.11229 -0.02026 0.09064 -0.13514 0.36368 13 1PY 0.10745 0.10577 -0.14007 0.32952 0.13831 14 1PZ 0.00001 0.00001 0.00000 0.00002 0.00003 15 6 H 1S 0.12402 0.21220 0.21791 -0.19474 0.26271 16 7 H 1S 0.15109 0.16815 0.23400 -0.26249 -0.14118 17 8 C 1S 0.37192 -0.47545 0.36563 0.23634 0.05426 18 1PX 0.11229 -0.02026 -0.09064 -0.13514 -0.36368 19 1PY 0.10745 -0.10577 -0.14007 -0.32952 0.13831 20 1PZ 0.00000 0.00000 0.00001 0.00004 -0.00001 21 9 H 1S 0.12402 -0.21220 0.21791 0.19474 0.26271 22 10 H 1S 0.15109 -0.16815 0.23400 0.26249 -0.14118 6 7 8 9 10 O O O O O Eigenvalues -- -0.55082 -0.52086 -0.45605 -0.43936 -0.43739 1 1 C 1S 0.01048 0.04930 0.08357 0.05115 0.00002 2 1PX -0.29696 0.01397 0.00457 0.42193 0.00000 3 1PY -0.31277 -0.28838 0.35700 -0.14974 0.00011 4 1PZ -0.00001 0.00006 -0.00014 -0.00002 0.55577 5 2 C 1S 0.01048 -0.04930 -0.08357 0.05115 -0.00001 6 1PX 0.29696 0.01397 0.00457 -0.42193 -0.00006 7 1PY -0.31277 0.28838 -0.35700 -0.14974 -0.00016 8 1PZ -0.00001 0.00007 -0.00015 -0.00007 0.55577 9 3 H 1S -0.11674 -0.16733 0.31675 -0.23570 0.00006 10 4 H 1S -0.11674 0.16733 -0.31675 -0.23570 -0.00010 11 5 C 1S -0.01532 -0.04081 0.03628 -0.00192 0.00001 12 1PX -0.11840 0.49595 0.11105 0.32818 -0.00001 13 1PY 0.44659 0.03449 0.39253 0.12046 0.00005 14 1PZ 0.00003 0.00006 -0.00005 0.00000 0.43717 15 6 H 1S -0.08482 0.33743 0.11976 0.27503 0.00002 16 7 H 1S -0.28172 -0.15340 -0.28834 -0.20860 -0.00006 17 8 C 1S -0.01532 0.04081 -0.03628 -0.00192 -0.00003 18 1PX 0.11840 0.49595 0.11105 -0.32818 -0.00005 19 1PY 0.44659 -0.03449 -0.39253 0.12046 -0.00001 20 1PZ -0.00005 0.00004 -0.00003 -0.00006 0.43717 21 9 H 1S -0.08482 -0.33743 -0.11976 0.27503 0.00002 22 10 H 1S -0.28172 0.15340 0.28834 -0.20860 0.00002 11 12 13 14 15 O V V V V Eigenvalues -- -0.35168 0.01104 0.07395 0.16133 0.18991 1 1 C 1S 0.00000 0.00000 -0.00001 0.27641 0.02232 2 1PX 0.00001 0.00002 -0.00002 0.58436 0.01551 3 1PY -0.00001 -0.00003 0.00004 -0.02502 0.40261 4 1PZ -0.42473 -0.43717 0.56534 0.00003 -0.00004 5 2 C 1S 0.00000 0.00000 0.00000 -0.27641 0.02232 6 1PX -0.00002 0.00002 0.00002 0.58436 -0.01551 7 1PY -0.00003 0.00004 0.00006 0.02502 0.40261 8 1PZ 0.42473 -0.43717 -0.56534 0.00003 0.00005 9 3 H 1S 0.00002 -0.00001 -0.00001 0.05686 -0.39910 10 4 H 1S 0.00001 0.00001 -0.00002 -0.05686 -0.39910 11 5 C 1S -0.00001 -0.00001 0.00000 0.01005 0.09273 12 1PX -0.00003 -0.00003 -0.00003 0.14123 -0.02262 13 1PY -0.00005 -0.00005 -0.00003 0.00653 0.32201 14 1PZ 0.56534 0.55577 0.42473 0.00001 0.00002 15 6 H 1S 0.00000 0.00000 0.00000 -0.22253 -0.08058 16 7 H 1S 0.00000 0.00000 0.00000 0.09298 0.24206 17 8 C 1S 0.00001 -0.00001 0.00002 -0.01005 0.09273 18 1PX 0.00001 -0.00001 0.00002 0.14123 0.02262 19 1PY -0.00007 0.00006 -0.00003 -0.00653 0.32201 20 1PZ -0.56534 0.55577 -0.42473 0.00000 -0.00002 21 9 H 1S 0.00000 0.00000 -0.00001 0.22253 -0.08058 22 10 H 1S 0.00000 0.00001 -0.00001 -0.09298 0.24206 16 17 18 19 20 V V V V V Eigenvalues -- 0.21342 0.21558 0.21591 0.23005 0.23271 1 1 C 1S -0.34860 0.29904 0.25748 -0.01829 0.04052 2 1PX 0.00620 -0.15533 -0.16013 0.03904 0.23887 3 1PY -0.22118 -0.31680 -0.16356 0.14079 -0.13349 4 1PZ 0.00000 0.00001 0.00001 -0.00002 0.00001 5 2 C 1S 0.34860 -0.29904 0.25748 -0.01829 -0.04052 6 1PX 0.00620 -0.15533 0.16013 -0.03904 0.23887 7 1PY 0.22118 0.31680 -0.16356 0.14079 0.13349 8 1PZ 0.00002 0.00001 -0.00001 0.00002 0.00003 9 3 H 1S 0.45297 -0.01838 -0.10130 -0.07468 0.15833 10 4 H 1S -0.45297 0.01838 -0.10130 -0.07468 -0.15833 11 5 C 1S -0.13057 0.16678 -0.11903 0.42506 -0.19085 12 1PX 0.16669 -0.16520 0.44908 0.05288 -0.37591 13 1PY 0.08591 0.42990 -0.08737 -0.17466 -0.07525 14 1PZ 0.00002 0.00003 0.00002 0.00000 -0.00003 15 6 H 1S -0.06482 -0.00077 -0.33782 -0.32456 0.46032 16 7 H 1S 0.26062 0.21407 0.18288 -0.39170 -0.05586 17 8 C 1S 0.13057 -0.16678 -0.11903 0.42506 0.19085 18 1PX 0.16669 -0.16520 -0.44908 -0.05288 -0.37591 19 1PY -0.08591 -0.42990 -0.08738 -0.17466 0.07525 20 1PZ 0.00002 0.00004 -0.00001 0.00003 -0.00001 21 9 H 1S 0.06482 0.00077 -0.33782 -0.32456 -0.46032 22 10 H 1S -0.26062 -0.21407 0.18288 -0.39170 0.05586 21 22 V V Eigenvalues -- 0.23402 0.24474 1 1 C 1S -0.30105 0.02309 2 1PX 0.24428 0.00013 3 1PY -0.09094 0.30115 4 1PZ 0.00002 -0.00002 5 2 C 1S -0.30105 -0.02309 6 1PX -0.24428 0.00013 7 1PY -0.09094 -0.30115 8 1PZ -0.00002 -0.00002 9 3 H 1S 0.33535 -0.21778 10 4 H 1S 0.33535 0.21778 11 5 C 1S 0.14618 -0.36567 12 1PX 0.14214 0.08188 13 1PY 0.30647 0.16450 14 1PZ 0.00004 0.00001 15 6 H 1S -0.24357 0.15241 16 7 H 1S 0.18477 0.41309 17 8 C 1S 0.14618 0.36567 18 1PX -0.14214 0.08188 19 1PY 0.30647 -0.16450 20 1PZ -0.00003 0.00003 21 9 H 1S -0.24357 -0.15241 22 10 H 1S 0.18477 -0.41309 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10542 2 1PX -0.01492 0.98043 3 1PY 0.06267 -0.03418 1.04928 4 1PZ 0.00000 0.00000 -0.00001 0.97855 5 2 C 1S 0.26353 0.47548 -0.02936 0.00002 1.10542 6 1PX -0.47548 -0.67125 0.02869 -0.00004 0.01492 7 1PY -0.02936 -0.02869 0.08297 -0.00001 0.06267 8 1PZ -0.00003 -0.00005 0.00000 0.25697 0.00001 9 3 H 1S 0.56176 -0.33143 0.73526 -0.00006 -0.02343 10 4 H 1S -0.02343 -0.02471 0.00523 0.00001 0.56176 11 5 C 1S -0.00326 -0.01265 0.01100 0.00000 0.32470 12 1PX 0.02089 0.03207 0.00254 0.00000 -0.30635 13 1PY 0.00643 -0.01330 0.00860 -0.00001 0.41109 14 1PZ 0.00000 0.00000 0.00001 0.00570 0.00002 15 6 H 1S 0.05298 0.07934 -0.00772 0.00000 -0.01491 16 7 H 1S -0.02034 -0.02744 0.00067 0.00000 0.00423 17 8 C 1S 0.32470 -0.27856 -0.42441 0.00000 -0.00326 18 1PX 0.30635 -0.10984 -0.34962 -0.00001 -0.02089 19 1PY 0.41109 -0.33483 -0.37449 0.00011 0.00643 20 1PZ -0.00002 -0.00001 0.00009 0.96617 0.00000 21 9 H 1S -0.01491 -0.00204 0.01066 0.00001 0.05298 22 10 H 1S 0.00423 0.01019 0.01695 0.00001 -0.02034 6 7 8 9 10 6 1PX 0.98043 7 1PY 0.03418 1.04928 8 1PZ 0.00000 0.00001 0.97855 9 3 H 1S 0.02471 0.00523 0.00000 0.86234 10 4 H 1S 0.33143 0.73526 0.00008 -0.01266 0.86234 11 5 C 1S 0.27856 -0.42441 -0.00003 0.03978 -0.00910 12 1PX -0.10984 0.34962 -0.00003 -0.03295 0.00393 13 1PY 0.33483 -0.37449 -0.00010 0.04039 -0.02502 14 1PZ -0.00002 -0.00011 0.96617 0.00002 0.00000 15 6 H 1S 0.00204 0.01066 0.00000 -0.01326 -0.02249 16 7 H 1S -0.01019 0.01695 0.00000 0.00664 0.08904 17 8 C 1S 0.01265 0.01100 0.00000 -0.00910 0.03978 18 1PX 0.03207 -0.00254 0.00000 -0.00393 0.03295 19 1PY 0.01330 0.00860 0.00001 -0.02502 0.04039 20 1PZ 0.00000 -0.00001 0.00570 0.00001 -0.00002 21 9 H 1S -0.07934 -0.00772 0.00000 -0.02249 -0.01326 22 10 H 1S 0.02744 0.00067 0.00000 0.08904 0.00664 11 12 13 14 15 11 5 C 1S 1.12017 12 1PX 0.03678 1.10356 13 1PY -0.05114 0.05243 1.07858 14 1PZ 0.00000 0.00001 0.00001 1.02145 15 6 H 1S 0.55662 0.80867 0.06263 0.00006 0.85174 16 7 H 1S 0.55318 -0.31647 -0.74838 -0.00008 -0.00067 17 8 C 1S -0.01941 0.01241 0.00787 0.00000 0.00667 18 1PX -0.01241 0.00432 0.00365 0.00000 0.00198 19 1PY 0.00787 -0.00365 -0.02160 -0.00004 -0.00507 20 1PZ 0.00001 0.00001 0.00003 -0.25697 0.00000 21 9 H 1S 0.00667 -0.00198 -0.00507 0.00000 0.00713 22 10 H 1S 0.00204 -0.01234 0.00035 0.00000 -0.00269 16 17 18 19 20 16 7 H 1S 0.84848 17 8 C 1S 0.00204 1.12017 18 1PX 0.01234 -0.03678 1.10356 19 1PY 0.00035 -0.05114 -0.05243 1.07858 20 1PZ 0.00000 0.00000 0.00001 -0.00001 1.02145 21 9 H 1S -0.00269 0.55662 -0.80867 0.06263 -0.00002 22 10 H 1S 0.03310 0.55318 0.31647 -0.74838 0.00009 21 22 21 9 H 1S 0.85174 22 10 H 1S -0.00067 0.84848 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10542 2 1PX 0.00000 0.98043 3 1PY 0.00000 0.00000 1.04928 4 1PZ 0.00000 0.00000 0.00000 0.97855 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10542 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.98043 7 1PY 0.00000 1.04928 8 1PZ 0.00000 0.00000 0.97855 9 3 H 1S 0.00000 0.00000 0.00000 0.86234 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.86234 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 C 1S 1.12017 12 1PX 0.00000 1.10356 13 1PY 0.00000 0.00000 1.07858 14 1PZ 0.00000 0.00000 0.00000 1.02145 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.85174 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 0.84848 17 8 C 1S 0.00000 1.12017 18 1PX 0.00000 0.00000 1.10356 19 1PY 0.00000 0.00000 0.00000 1.07858 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 0.85174 22 10 H 1S 0.00000 0.84848 Gross orbital populations: 1 1 1 C 1S 1.10542 2 1PX 0.98043 3 1PY 1.04928 4 1PZ 0.97855 5 2 C 1S 1.10542 6 1PX 0.98043 7 1PY 1.04928 8 1PZ 0.97855 9 3 H 1S 0.86234 10 4 H 1S 0.86234 11 5 C 1S 1.12017 12 1PX 1.10356 13 1PY 1.07858 14 1PZ 1.02145 15 6 H 1S 0.85174 16 7 H 1S 0.84848 17 8 C 1S 1.12017 18 1PX 1.10356 19 1PY 1.07858 20 1PZ 1.02145 21 9 H 1S 0.85174 22 10 H 1S 0.84848 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.113677 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.113677 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862342 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862342 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.323762 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851737 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 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.848481 0.000000 0.000000 0.000000 8 C 0.000000 4.323762 0.000000 0.000000 9 H 0.000000 0.000000 0.851737 0.000000 10 H 0.000000 0.000000 0.000000 0.848481 Mulliken charges: 1 1 C -0.113677 2 C -0.113677 3 H 0.137658 4 H 0.137658 5 C -0.323762 6 H 0.148263 7 H 0.151519 8 C -0.323762 9 H 0.148263 10 H 0.151519 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023981 2 C 0.023981 5 C -0.023981 8 C -0.023981 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0720 Z= 0.0001 Tot= 0.0720 N-N= 7.070027988160D+01 E-N=-1.145161007799D+02 KE=-1.311494614480D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034411 -1.014418 2 O -0.940315 -0.917991 3 O -0.809667 -0.795608 4 O -0.676726 -0.666269 5 O -0.620566 -0.583982 6 O -0.550824 -0.482151 7 O -0.520864 -0.489602 8 O -0.456045 -0.443525 9 O -0.439363 -0.426596 10 O -0.437386 -0.402436 11 O -0.351676 -0.334895 12 V 0.011038 -0.246706 13 V 0.073948 -0.204921 14 V 0.161332 -0.165092 15 V 0.189907 -0.192056 16 V 0.213420 -0.227179 17 V 0.215576 -0.130092 18 V 0.215911 -0.165446 19 V 0.230052 -0.221655 20 V 0.232706 -0.178885 21 V 0.234024 -0.179220 22 V 0.244739 -0.191818 Total kinetic energy from orbitals=-1.311494614480D+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 -0.000052765 -0.000078304 0.000000045 2 6 0.000052764 -0.000078303 0.000000332 3 1 0.000016212 -0.000014966 0.000001389 4 1 -0.000016212 -0.000014967 0.000000510 5 6 0.000009707 0.000045712 -0.000003531 6 1 0.000020817 0.000030582 0.000001360 7 1 0.000019181 0.000016976 0.000001573 8 6 -0.000009709 0.000045709 -0.000007192 9 1 -0.000020816 0.000030582 0.000002586 10 1 -0.000019181 0.000016978 0.000002929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078304 RMS 0.000030170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104848 RMS 0.000033852 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 --- 0.01183 0.02112 0.02112 0.02944 0.02944 Eigenvalues --- 0.02944 0.02944 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.34288 0.34288 0.35905 0.35905 0.35923 Eigenvalues --- 0.35947 0.35947 0.58261 0.58261 RFO step: Lambda=-1.06573786D-07 EMin= 1.18292305D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017449 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77502 -0.00009 0.00000 -0.00024 -0.00024 2.77478 R2 2.06846 -0.00001 0.00000 -0.00002 -0.00002 2.06844 R3 2.52343 -0.00010 0.00000 -0.00018 -0.00018 2.52325 R4 2.06846 -0.00001 0.00000 -0.00002 -0.00002 2.06844 R5 2.52343 -0.00010 0.00000 -0.00018 -0.00018 2.52325 R6 2.04164 -0.00002 0.00000 -0.00005 -0.00005 2.04159 R7 2.04231 -0.00001 0.00000 -0.00003 -0.00003 2.04228 R8 2.04164 -0.00002 0.00000 -0.00005 -0.00005 2.04159 R9 2.04231 -0.00001 0.00000 -0.00003 -0.00003 2.04228 A1 1.99515 0.00001 0.00000 0.00009 0.00009 1.99524 A2 2.18660 0.00002 0.00000 0.00008 0.00008 2.18668 A3 2.10144 -0.00003 0.00000 -0.00018 -0.00018 2.10126 A4 1.99515 0.00001 0.00000 0.00009 0.00009 1.99524 A5 2.18660 0.00002 0.00000 0.00008 0.00008 2.18668 A6 2.10144 -0.00003 0.00000 -0.00018 -0.00018 2.10126 A7 2.14777 -0.00003 0.00000 -0.00016 -0.00016 2.14760 A8 2.16112 -0.00001 0.00000 -0.00007 -0.00007 2.16105 A9 1.97430 0.00004 0.00000 0.00024 0.00024 1.97453 A10 2.14777 -0.00003 0.00000 -0.00016 -0.00016 2.14760 A11 2.16112 -0.00001 0.00000 -0.00007 -0.00007 2.16105 A12 1.97430 0.00004 0.00000 0.00024 0.00024 1.97453 D1 0.00015 0.00000 0.00000 0.00002 0.00002 0.00018 D2 -3.14144 0.00000 0.00000 0.00005 0.00005 -3.14139 D3 -3.14141 0.00000 0.00000 -0.00002 -0.00002 -3.14143 D4 0.00017 0.00000 0.00000 0.00001 0.00001 0.00018 D5 3.14154 0.00000 0.00000 0.00010 0.00010 -3.14155 D6 0.00005 0.00000 0.00000 -0.00006 -0.00006 -0.00001 D7 -0.00003 0.00000 0.00000 0.00005 0.00005 0.00002 D8 -3.14152 0.00000 0.00000 -0.00011 -0.00011 3.14156 D9 -3.14156 0.00000 0.00000 -0.00005 -0.00005 3.14157 D10 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D11 0.00002 0.00000 0.00000 -0.00003 -0.00003 0.00000 D12 3.14157 0.00000 0.00000 0.00006 0.00006 -3.14156 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.000524 0.001800 YES RMS Displacement 0.000174 0.001200 YES Predicted change in Energy=-5.328690D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4685 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0946 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3353 -DE/DX = -0.0001 ! ! R4 R(2,4) 1.0946 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3353 -DE/DX = -0.0001 ! ! R6 R(5,6) 1.0804 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0807 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0804 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0807 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.3135 -DE/DX = 0.0 ! ! A2 A(2,1,8) 125.2829 -DE/DX = 0.0 ! ! A3 A(3,1,8) 120.4035 -DE/DX = 0.0 ! ! A4 A(1,2,4) 114.3135 -DE/DX = 0.0 ! ! A5 A(1,2,5) 125.2829 -DE/DX = 0.0 ! ! A6 A(4,2,5) 120.4035 -DE/DX = 0.0 ! ! A7 A(2,5,6) 123.0579 -DE/DX = 0.0 ! ! A8 A(2,5,7) 123.8233 -DE/DX = 0.0 ! ! A9 A(6,5,7) 113.1188 -DE/DX = 0.0 ! ! A10 A(1,8,9) 123.0579 -DE/DX = 0.0 ! ! A11 A(1,8,10) 123.8233 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.1188 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0088 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -179.9915 -DE/DX = 0.0 ! ! D3 D(8,1,2,4) -179.9897 -DE/DX = 0.0 ! ! D4 D(8,1,2,5) 0.01 -DE/DX = 0.0 ! ! D5 D(2,1,8,9) -180.0033 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) 0.0027 -DE/DX = 0.0 ! ! D7 D(3,1,8,9) -0.0017 -DE/DX = 0.0 ! ! D8 D(3,1,8,10) 180.0043 -DE/DX = 0.0 ! ! D9 D(1,2,5,6) 180.0016 -DE/DX = 0.0 ! ! D10 D(1,2,5,7) -0.0012 -DE/DX = 0.0 ! ! D11 D(4,2,5,6) 0.0012 -DE/DX = 0.0 ! ! D12 D(4,2,5,7) -180.0016 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734239 0.579377 0.000038 2 6 0 -0.734239 0.579377 -0.000032 3 1 0 1.184911 1.576876 0.000116 4 1 0 -1.184911 1.576876 -0.000151 5 6 0 -1.505552 -0.510676 0.000031 6 1 0 -2.585127 -0.468731 -0.000050 7 1 0 -1.120119 -1.520352 0.000123 8 6 0 1.505552 -0.510676 -0.000015 9 1 0 2.585127 -0.468731 -0.000012 10 1 0 1.120119 -1.520352 -0.000159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468478 0.000000 3 H 1.094582 2.162901 0.000000 4 H 2.162901 1.094582 2.369822 0.000000 5 C 2.490960 1.335342 3.405358 2.112033 0.000000 6 H 3.480908 2.127044 4.289253 2.478934 1.080390 7 H 2.801340 2.134892 3.860827 3.097906 1.080742 8 C 1.335342 2.490960 2.112033 3.405358 3.011104 9 H 2.127044 3.480908 2.478934 4.289253 4.090894 10 H 2.134892 2.801340 3.097906 3.860827 2.813111 6 7 8 9 10 6 H 0.000000 7 H 1.803373 0.000000 8 C 4.090894 2.813111 0.000000 9 H 5.170254 3.851591 1.080390 0.000000 10 H 3.851591 2.240238 1.080742 1.803373 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 -0.734239 0.579377 -0.000038 2 6 0 0.734239 0.579377 0.000032 3 1 0 -1.184911 1.576876 -0.000116 4 1 0 1.184911 1.576876 0.000151 5 6 0 1.505552 -0.510676 -0.000031 6 1 0 2.585127 -0.468731 0.000050 7 1 0 1.120119 -1.520352 -0.000123 8 6 0 -1.505552 -0.510676 0.000015 9 1 0 -2.585127 -0.468731 0.000012 10 1 0 -1.120119 -1.520352 0.000159 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6979975 5.8650176 4.5700429 1|1| IMPERIAL COLLEGE-CHWS-288|FOpt|RPM6|ZDO|C4H6|CT1515|14-Dec-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gf print||Title Card Required||0,1|C,0.734239,0.579377,0.000038|C,-0.7342 39,0.579377,-0.000032|H,1.184911,1.576876,0.000116|H,-1.184911,1.57687 6,-0.000151|C,-1.505552,-0.510676,0.000031|H,-2.585127,-0.468731,-0.00 005|H,-1.120119,-1.520352,0.000123|C,1.505552,-0.510676,-0.000015|H,2. 585127,-0.468731,-0.000012|H,1.120119,-1.520352,-0.000159||Version=EM6 4W-G09RevD.01|State=1-A|HF=0.0469142|RMSD=2.029e-009|RMSF=3.017e-005|D ipole=0.,0.0283457,-0.0000573|PG=C01 [X(C4H6)]||@ ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 21:11:24 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q1 -complete\ct1515 Butadiene opt pm6 jmol.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.734239,0.579377,0.000038 C,0,-0.734239,0.579377,-0.000032 H,0,1.184911,1.576876,0.000116 H,0,-1.184911,1.576876,-0.000151 C,0,-1.505552,-0.510676,0.000031 H,0,-2.585127,-0.468731,-0.00005 H,0,-1.120119,-1.520352,0.000123 C,0,1.505552,-0.510676,-0.000015 H,0,2.585127,-0.468731,-0.000012 H,0,1.120119,-1.520352,-0.000159 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4685 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0946 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.3353 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0946 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.3353 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0804 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0807 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0804 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0807 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.3135 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 125.2829 calculate D2E/DX2 analytically ! ! A3 A(3,1,8) 120.4035 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 114.3135 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 125.2829 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 120.4035 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 123.0579 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 123.8233 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 113.1188 calculate D2E/DX2 analytically ! ! A10 A(1,8,9) 123.0579 calculate D2E/DX2 analytically ! ! A11 A(1,8,10) 123.8233 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 113.1188 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.0088 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) -179.9915 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,4) -179.9897 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,5) 0.01 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,9) 179.9967 calculate D2E/DX2 analytically ! ! D6 D(2,1,8,10) 0.0027 calculate D2E/DX2 analytically ! ! D7 D(3,1,8,9) -0.0017 calculate D2E/DX2 analytically ! ! D8 D(3,1,8,10) -179.9957 calculate D2E/DX2 analytically ! ! D9 D(1,2,5,6) -179.9984 calculate D2E/DX2 analytically ! ! D10 D(1,2,5,7) -0.0012 calculate D2E/DX2 analytically ! ! D11 D(4,2,5,6) 0.0012 calculate D2E/DX2 analytically ! ! D12 D(4,2,5,7) 179.9984 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 0.734239 0.579377 0.000038 2 6 0 -0.734239 0.579377 -0.000032 3 1 0 1.184911 1.576876 0.000116 4 1 0 -1.184911 1.576876 -0.000151 5 6 0 -1.505552 -0.510676 0.000031 6 1 0 -2.585127 -0.468731 -0.000050 7 1 0 -1.120119 -1.520352 0.000123 8 6 0 1.505552 -0.510676 -0.000015 9 1 0 2.585127 -0.468731 -0.000012 10 1 0 1.120119 -1.520352 -0.000159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468478 0.000000 3 H 1.094582 2.162901 0.000000 4 H 2.162901 1.094582 2.369822 0.000000 5 C 2.490960 1.335342 3.405358 2.112033 0.000000 6 H 3.480908 2.127044 4.289253 2.478934 1.080390 7 H 2.801340 2.134892 3.860827 3.097906 1.080742 8 C 1.335342 2.490960 2.112033 3.405358 3.011104 9 H 2.127044 3.480908 2.478934 4.289253 4.090894 10 H 2.134892 2.801340 3.097906 3.860827 2.813111 6 7 8 9 10 6 H 0.000000 7 H 1.803373 0.000000 8 C 4.090894 2.813111 0.000000 9 H 5.170254 3.851591 1.080390 0.000000 10 H 3.851591 2.240238 1.080742 1.803373 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 -0.734239 0.579377 -0.000038 2 6 0 0.734239 0.579377 0.000032 3 1 0 -1.184911 1.576876 -0.000116 4 1 0 1.184911 1.576876 0.000151 5 6 0 1.505552 -0.510676 -0.000031 6 1 0 2.585127 -0.468731 0.000050 7 1 0 1.120119 -1.520352 -0.000123 8 6 0 -1.505552 -0.510676 0.000015 9 1 0 -2.585127 -0.468731 0.000012 10 1 0 -1.120119 -1.520352 0.000159 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6979975 5.8650176 4.5700429 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.387510626084 1.094863983675 -0.000071872584 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 1.387510626084 1.094863983675 0.000060408245 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H3 Shell 3 S 6 bf 9 - 9 -2.239157281844 2.979863911502 -0.000219271222 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H4 Shell 4 S 6 bf 10 - 10 2.239157281844 2.979863911502 0.000285285655 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 11 - 14 2.845080958818 -0.965037656656 -0.000058644501 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 15 - 15 4.885182048728 -0.885773094012 0.000094423316 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 16 - 16 2.116718146242 -2.873048779603 -0.000232499305 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 -2.845080958818 -0.965037656656 0.000028282901 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 -4.885182048728 -0.885773094012 0.000022613723 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 -2.116718146242 -2.873048779603 0.000300403464 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 70.7002798816 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q1 -complete\ct1515 Butadiene opt pm6 jmol.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469142488705E-01 A.U. after 2 cycles NFock= 1 Conv=0.33D-09 -V/T= 1.0036 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=3.80D-01 Max=3.51D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.52D-02 Max=2.54D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.70D-03 Max=3.24D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=9.26D-04 Max=3.80D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.46D-05 Max=2.94D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=9.07D-06 Max=3.29D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 27 RMS=7.41D-07 Max=3.24D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 8 RMS=7.70D-08 Max=3.32D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 0 RMS=7.20D-09 Max=3.26D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 32.79 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 -- -1.03441 -0.94031 -0.80967 -0.67673 -0.62057 Alpha occ. eigenvalues -- -0.55082 -0.52086 -0.45605 -0.43936 -0.43739 Alpha occ. eigenvalues -- -0.35168 Alpha virt. eigenvalues -- 0.01104 0.07395 0.16133 0.18991 0.21342 Alpha virt. eigenvalues -- 0.21558 0.21591 0.23005 0.23271 0.23402 Alpha virt. eigenvalues -- 0.24474 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03441 -0.94031 -0.80967 -0.67673 -0.62057 1 1 C 1S 0.50459 -0.32707 -0.29119 -0.30674 -0.01061 2 1PX 0.05710 0.22293 -0.22187 0.16547 -0.30696 3 1PY -0.09626 0.10782 -0.24413 -0.13905 0.30651 4 1PZ 0.00001 0.00000 0.00000 0.00003 -0.00002 5 2 C 1S 0.50459 0.32707 -0.29119 0.30674 -0.01061 6 1PX -0.05710 0.22293 0.22187 0.16547 0.30696 7 1PY -0.09626 -0.10782 -0.24413 0.13905 0.30651 8 1PZ -0.00001 0.00000 0.00000 0.00003 0.00003 9 3 H 1S 0.17940 -0.14404 -0.20645 -0.26395 0.26159 10 4 H 1S 0.17940 0.14404 -0.20645 0.26395 0.26159 11 5 C 1S 0.37192 0.47545 0.36563 -0.23634 0.05426 12 1PX -0.11229 -0.02026 0.09064 -0.13514 0.36368 13 1PY 0.10745 0.10577 -0.14007 0.32952 0.13831 14 1PZ 0.00001 0.00001 0.00000 0.00002 0.00003 15 6 H 1S 0.12402 0.21220 0.21791 -0.19474 0.26271 16 7 H 1S 0.15109 0.16815 0.23400 -0.26249 -0.14118 17 8 C 1S 0.37192 -0.47545 0.36563 0.23634 0.05426 18 1PX 0.11229 -0.02026 -0.09064 -0.13514 -0.36368 19 1PY 0.10745 -0.10577 -0.14007 -0.32952 0.13831 20 1PZ 0.00000 0.00000 0.00001 0.00004 -0.00001 21 9 H 1S 0.12402 -0.21220 0.21791 0.19474 0.26271 22 10 H 1S 0.15109 -0.16815 0.23400 0.26249 -0.14118 6 7 8 9 10 O O O O O Eigenvalues -- -0.55082 -0.52086 -0.45605 -0.43936 -0.43739 1 1 C 1S 0.01048 0.04930 0.08357 0.05115 0.00002 2 1PX -0.29696 0.01397 0.00457 0.42193 0.00000 3 1PY -0.31277 -0.28838 0.35700 -0.14974 0.00011 4 1PZ -0.00001 0.00006 -0.00014 -0.00002 0.55577 5 2 C 1S 0.01048 -0.04930 -0.08357 0.05115 -0.00001 6 1PX 0.29696 0.01397 0.00457 -0.42193 -0.00006 7 1PY -0.31277 0.28838 -0.35700 -0.14974 -0.00016 8 1PZ -0.00001 0.00007 -0.00015 -0.00007 0.55577 9 3 H 1S -0.11674 -0.16733 0.31675 -0.23570 0.00006 10 4 H 1S -0.11674 0.16733 -0.31675 -0.23570 -0.00010 11 5 C 1S -0.01532 -0.04081 0.03628 -0.00192 0.00001 12 1PX -0.11840 0.49595 0.11105 0.32818 -0.00001 13 1PY 0.44659 0.03449 0.39253 0.12046 0.00005 14 1PZ 0.00003 0.00006 -0.00005 0.00000 0.43717 15 6 H 1S -0.08482 0.33743 0.11976 0.27503 0.00002 16 7 H 1S -0.28172 -0.15340 -0.28834 -0.20860 -0.00006 17 8 C 1S -0.01532 0.04081 -0.03628 -0.00192 -0.00003 18 1PX 0.11840 0.49595 0.11105 -0.32818 -0.00005 19 1PY 0.44659 -0.03449 -0.39253 0.12046 -0.00001 20 1PZ -0.00005 0.00004 -0.00003 -0.00006 0.43717 21 9 H 1S -0.08482 -0.33743 -0.11976 0.27503 0.00002 22 10 H 1S -0.28172 0.15340 0.28834 -0.20860 0.00002 11 12 13 14 15 O V V V V Eigenvalues -- -0.35168 0.01104 0.07395 0.16133 0.18991 1 1 C 1S 0.00000 0.00000 -0.00001 0.27641 0.02232 2 1PX 0.00001 0.00002 -0.00002 0.58436 0.01551 3 1PY -0.00001 -0.00003 0.00004 -0.02502 0.40261 4 1PZ -0.42473 -0.43717 0.56534 0.00003 -0.00004 5 2 C 1S 0.00000 0.00000 0.00000 -0.27641 0.02232 6 1PX -0.00002 0.00002 0.00002 0.58436 -0.01551 7 1PY -0.00003 0.00004 0.00006 0.02502 0.40261 8 1PZ 0.42473 -0.43717 -0.56534 0.00003 0.00005 9 3 H 1S 0.00002 -0.00001 -0.00001 0.05686 -0.39910 10 4 H 1S 0.00001 0.00001 -0.00002 -0.05686 -0.39910 11 5 C 1S -0.00001 -0.00001 0.00000 0.01005 0.09273 12 1PX -0.00003 -0.00003 -0.00003 0.14123 -0.02262 13 1PY -0.00005 -0.00005 -0.00003 0.00653 0.32201 14 1PZ 0.56534 0.55577 0.42473 0.00001 0.00002 15 6 H 1S 0.00000 0.00000 0.00000 -0.22253 -0.08058 16 7 H 1S 0.00000 0.00000 0.00000 0.09298 0.24206 17 8 C 1S 0.00001 -0.00001 0.00002 -0.01005 0.09273 18 1PX 0.00001 -0.00001 0.00002 0.14123 0.02262 19 1PY -0.00007 0.00006 -0.00003 -0.00653 0.32201 20 1PZ -0.56534 0.55577 -0.42473 0.00000 -0.00002 21 9 H 1S 0.00000 0.00000 -0.00001 0.22253 -0.08058 22 10 H 1S 0.00000 0.00001 -0.00001 -0.09298 0.24206 16 17 18 19 20 V V V V V Eigenvalues -- 0.21342 0.21558 0.21591 0.23005 0.23271 1 1 C 1S -0.34860 0.29904 0.25748 -0.01829 0.04052 2 1PX 0.00620 -0.15533 -0.16013 0.03904 0.23887 3 1PY -0.22118 -0.31680 -0.16356 0.14079 -0.13349 4 1PZ 0.00000 0.00001 0.00001 -0.00002 0.00001 5 2 C 1S 0.34860 -0.29904 0.25748 -0.01829 -0.04052 6 1PX 0.00620 -0.15533 0.16013 -0.03904 0.23887 7 1PY 0.22118 0.31680 -0.16356 0.14079 0.13349 8 1PZ 0.00002 0.00001 -0.00001 0.00002 0.00003 9 3 H 1S 0.45297 -0.01838 -0.10130 -0.07468 0.15833 10 4 H 1S -0.45297 0.01838 -0.10130 -0.07468 -0.15833 11 5 C 1S -0.13057 0.16678 -0.11903 0.42506 -0.19085 12 1PX 0.16669 -0.16520 0.44908 0.05288 -0.37591 13 1PY 0.08591 0.42990 -0.08737 -0.17466 -0.07525 14 1PZ 0.00002 0.00003 0.00002 0.00000 -0.00003 15 6 H 1S -0.06482 -0.00077 -0.33782 -0.32456 0.46032 16 7 H 1S 0.26062 0.21407 0.18288 -0.39170 -0.05586 17 8 C 1S 0.13057 -0.16678 -0.11903 0.42506 0.19085 18 1PX 0.16669 -0.16520 -0.44908 -0.05288 -0.37591 19 1PY -0.08591 -0.42990 -0.08738 -0.17466 0.07525 20 1PZ 0.00002 0.00004 -0.00001 0.00003 -0.00001 21 9 H 1S 0.06482 0.00077 -0.33782 -0.32456 -0.46032 22 10 H 1S -0.26062 -0.21407 0.18288 -0.39170 0.05586 21 22 V V Eigenvalues -- 0.23402 0.24474 1 1 C 1S -0.30105 0.02309 2 1PX 0.24428 0.00013 3 1PY -0.09094 0.30115 4 1PZ 0.00002 -0.00002 5 2 C 1S -0.30105 -0.02309 6 1PX -0.24428 0.00013 7 1PY -0.09094 -0.30115 8 1PZ -0.00002 -0.00002 9 3 H 1S 0.33535 -0.21778 10 4 H 1S 0.33535 0.21778 11 5 C 1S 0.14618 -0.36567 12 1PX 0.14214 0.08188 13 1PY 0.30647 0.16450 14 1PZ 0.00004 0.00001 15 6 H 1S -0.24357 0.15241 16 7 H 1S 0.18477 0.41309 17 8 C 1S 0.14618 0.36567 18 1PX -0.14214 0.08188 19 1PY 0.30647 -0.16450 20 1PZ -0.00003 0.00003 21 9 H 1S -0.24357 -0.15241 22 10 H 1S 0.18477 -0.41309 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10542 2 1PX -0.01492 0.98043 3 1PY 0.06267 -0.03418 1.04928 4 1PZ 0.00000 0.00000 -0.00001 0.97855 5 2 C 1S 0.26353 0.47548 -0.02936 0.00002 1.10542 6 1PX -0.47548 -0.67125 0.02869 -0.00004 0.01492 7 1PY -0.02936 -0.02869 0.08297 -0.00001 0.06267 8 1PZ -0.00003 -0.00005 0.00000 0.25697 0.00001 9 3 H 1S 0.56176 -0.33143 0.73526 -0.00006 -0.02343 10 4 H 1S -0.02343 -0.02471 0.00523 0.00001 0.56176 11 5 C 1S -0.00326 -0.01265 0.01100 0.00000 0.32470 12 1PX 0.02089 0.03207 0.00254 0.00000 -0.30635 13 1PY 0.00643 -0.01330 0.00860 -0.00001 0.41109 14 1PZ 0.00000 0.00000 0.00001 0.00570 0.00002 15 6 H 1S 0.05298 0.07934 -0.00772 0.00000 -0.01491 16 7 H 1S -0.02034 -0.02744 0.00067 0.00000 0.00423 17 8 C 1S 0.32470 -0.27856 -0.42441 0.00000 -0.00326 18 1PX 0.30635 -0.10984 -0.34962 -0.00001 -0.02089 19 1PY 0.41109 -0.33483 -0.37449 0.00011 0.00643 20 1PZ -0.00002 -0.00001 0.00009 0.96617 0.00000 21 9 H 1S -0.01491 -0.00204 0.01066 0.00001 0.05298 22 10 H 1S 0.00423 0.01019 0.01695 0.00001 -0.02034 6 7 8 9 10 6 1PX 0.98043 7 1PY 0.03418 1.04928 8 1PZ 0.00000 0.00001 0.97855 9 3 H 1S 0.02471 0.00523 0.00000 0.86234 10 4 H 1S 0.33143 0.73526 0.00008 -0.01266 0.86234 11 5 C 1S 0.27856 -0.42441 -0.00003 0.03978 -0.00910 12 1PX -0.10984 0.34962 -0.00003 -0.03295 0.00393 13 1PY 0.33483 -0.37449 -0.00010 0.04039 -0.02502 14 1PZ -0.00002 -0.00011 0.96617 0.00002 0.00000 15 6 H 1S 0.00204 0.01066 0.00000 -0.01326 -0.02249 16 7 H 1S -0.01019 0.01695 0.00000 0.00664 0.08904 17 8 C 1S 0.01265 0.01100 0.00000 -0.00910 0.03978 18 1PX 0.03207 -0.00254 0.00000 -0.00393 0.03295 19 1PY 0.01330 0.00860 0.00001 -0.02502 0.04039 20 1PZ 0.00000 -0.00001 0.00570 0.00001 -0.00002 21 9 H 1S -0.07934 -0.00772 0.00000 -0.02249 -0.01326 22 10 H 1S 0.02744 0.00067 0.00000 0.08904 0.00664 11 12 13 14 15 11 5 C 1S 1.12017 12 1PX 0.03678 1.10356 13 1PY -0.05114 0.05243 1.07858 14 1PZ 0.00000 0.00001 0.00001 1.02145 15 6 H 1S 0.55662 0.80867 0.06263 0.00006 0.85174 16 7 H 1S 0.55318 -0.31647 -0.74838 -0.00008 -0.00067 17 8 C 1S -0.01941 0.01241 0.00787 0.00000 0.00667 18 1PX -0.01241 0.00432 0.00365 0.00000 0.00198 19 1PY 0.00787 -0.00365 -0.02160 -0.00004 -0.00507 20 1PZ 0.00001 0.00001 0.00003 -0.25697 0.00000 21 9 H 1S 0.00667 -0.00198 -0.00507 0.00000 0.00713 22 10 H 1S 0.00204 -0.01234 0.00035 0.00000 -0.00269 16 17 18 19 20 16 7 H 1S 0.84848 17 8 C 1S 0.00204 1.12017 18 1PX 0.01234 -0.03678 1.10356 19 1PY 0.00035 -0.05114 -0.05243 1.07858 20 1PZ 0.00000 0.00000 0.00001 -0.00001 1.02145 21 9 H 1S -0.00269 0.55662 -0.80867 0.06263 -0.00002 22 10 H 1S 0.03310 0.55318 0.31647 -0.74838 0.00009 21 22 21 9 H 1S 0.85174 22 10 H 1S -0.00067 0.84848 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10542 2 1PX 0.00000 0.98043 3 1PY 0.00000 0.00000 1.04928 4 1PZ 0.00000 0.00000 0.00000 0.97855 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10542 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.98043 7 1PY 0.00000 1.04928 8 1PZ 0.00000 0.00000 0.97855 9 3 H 1S 0.00000 0.00000 0.00000 0.86234 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.86234 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 C 1S 1.12017 12 1PX 0.00000 1.10356 13 1PY 0.00000 0.00000 1.07858 14 1PZ 0.00000 0.00000 0.00000 1.02145 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.85174 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 0.84848 17 8 C 1S 0.00000 1.12017 18 1PX 0.00000 0.00000 1.10356 19 1PY 0.00000 0.00000 0.00000 1.07858 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 0.85174 22 10 H 1S 0.00000 0.84848 Gross orbital populations: 1 1 1 C 1S 1.10542 2 1PX 0.98043 3 1PY 1.04928 4 1PZ 0.97855 5 2 C 1S 1.10542 6 1PX 0.98043 7 1PY 1.04928 8 1PZ 0.97855 9 3 H 1S 0.86234 10 4 H 1S 0.86234 11 5 C 1S 1.12017 12 1PX 1.10356 13 1PY 1.07858 14 1PZ 1.02145 15 6 H 1S 0.85174 16 7 H 1S 0.84848 17 8 C 1S 1.12017 18 1PX 1.10356 19 1PY 1.07858 20 1PZ 1.02145 21 9 H 1S 0.85174 22 10 H 1S 0.84848 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.113677 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.113677 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862342 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862342 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.323762 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851737 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 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.848481 0.000000 0.000000 0.000000 8 C 0.000000 4.323762 0.000000 0.000000 9 H 0.000000 0.000000 0.851737 0.000000 10 H 0.000000 0.000000 0.000000 0.848481 Mulliken charges: 1 1 C -0.113677 2 C -0.113677 3 H 0.137658 4 H 0.137658 5 C -0.323762 6 H 0.148263 7 H 0.151519 8 C -0.323762 9 H 0.148263 10 H 0.151519 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023981 2 C 0.023981 5 C -0.023981 8 C -0.023981 APT charges: 1 1 C -0.088023 2 C -0.088023 3 H 0.148772 4 H 0.148772 5 C -0.417584 6 H 0.198338 7 H 0.158495 8 C -0.417584 9 H 0.198338 10 H 0.158495 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.060749 2 C 0.060749 5 C -0.060751 8 C -0.060751 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0720 Z= 0.0001 Tot= 0.0720 N-N= 7.070027988160D+01 E-N=-1.145161007788D+02 KE=-1.311494614508D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034411 -1.014418 2 O -0.940315 -0.917991 3 O -0.809667 -0.795608 4 O -0.676726 -0.666269 5 O -0.620566 -0.583982 6 O -0.550824 -0.482151 7 O -0.520864 -0.489602 8 O -0.456045 -0.443525 9 O -0.439363 -0.426596 10 O -0.437386 -0.402436 11 O -0.351676 -0.334895 12 V 0.011038 -0.246706 13 V 0.073948 -0.204921 14 V 0.161332 -0.165092 15 V 0.189907 -0.192056 16 V 0.213420 -0.227179 17 V 0.215576 -0.130092 18 V 0.215911 -0.165446 19 V 0.230052 -0.221655 20 V 0.232706 -0.178885 21 V 0.234024 -0.179220 22 V 0.244739 -0.191818 Total kinetic energy from orbitals=-1.311494614508D+01 Exact polarizability: 52.699 0.000 38.978 -0.001 0.000 6.697 Approx polarizability: 31.949 0.000 31.711 0.000 0.000 4.226 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 --- -82.3262 -0.0914 -0.0078 -0.0009 5.9923 7.5877 Low frequencies --- 12.9915 283.5248 479.2916 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.6623971 1.5548785 6.0216577 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 -- -82.3255 283.5248 479.2915 Red. masses -- 1.5044 2.5507 1.1349 Frc consts -- 0.0060 0.1208 0.1536 IR Inten -- 0.0000 0.5846 7.9414 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 0.00 -0.10 0.00 0.00 0.00 0.07 2 6 0.00 0.00 -0.13 0.00 -0.10 0.00 0.00 0.00 0.07 3 1 0.00 0.00 0.50 0.11 -0.03 0.00 0.00 0.00 -0.22 4 1 0.00 0.00 -0.50 -0.11 -0.03 0.00 0.00 0.00 -0.22 5 6 0.00 0.00 0.08 0.24 0.07 0.00 0.00 0.00 -0.04 6 1 0.00 0.00 -0.11 0.23 0.35 0.00 0.00 0.00 -0.54 7 1 0.00 0.00 0.46 0.49 -0.02 0.00 0.00 0.00 0.39 8 6 0.00 0.00 -0.08 -0.24 0.07 0.00 0.00 0.00 -0.04 9 1 0.00 0.00 0.11 -0.23 0.35 0.00 0.00 0.00 -0.54 10 1 0.00 0.00 -0.46 -0.49 -0.02 0.00 0.00 0.00 0.39 4 5 6 A A A Frequencies -- 559.2723 680.7753 910.4799 Red. masses -- 2.3531 1.3048 1.5083 Frc consts -- 0.4336 0.3563 0.7367 IR Inten -- 0.1816 0.0000 4.4396 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.19 0.00 0.00 0.00 -0.12 0.08 -0.01 0.00 2 6 -0.13 -0.19 0.00 0.00 0.00 0.12 -0.08 -0.01 0.00 3 1 -0.04 0.20 0.00 0.00 0.00 -0.12 -0.03 -0.05 0.00 4 1 -0.04 -0.20 0.00 0.00 0.00 0.12 0.03 -0.05 0.00 5 6 0.08 -0.06 0.00 0.00 0.00 -0.01 -0.12 -0.02 0.00 6 1 0.08 0.35 0.00 0.00 0.00 -0.56 -0.11 0.55 0.00 7 1 0.48 -0.19 0.00 0.00 0.00 0.40 0.37 -0.16 0.00 8 6 0.08 0.06 0.00 0.00 0.00 0.01 0.12 -0.02 0.00 9 1 0.08 -0.35 0.00 0.00 0.00 0.56 0.11 0.55 0.00 10 1 0.48 0.19 0.00 0.00 0.00 -0.40 -0.37 -0.16 0.00 7 8 9 A A A Frequencies -- 937.5802 985.4905 1042.0834 Red. masses -- 1.1598 1.4442 1.3552 Frc consts -- 0.6007 0.8264 0.8671 IR Inten -- 40.5109 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.00 0.00 -0.14 0.00 0.00 0.04 2 6 0.00 0.00 0.08 0.00 0.00 0.14 0.00 0.00 -0.04 3 1 0.00 0.00 -0.62 0.00 0.00 0.66 0.00 0.00 0.02 4 1 0.00 0.00 -0.62 0.00 0.00 -0.66 0.00 0.00 -0.02 5 6 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.12 6 1 0.00 0.00 0.21 0.00 0.00 0.06 0.00 0.00 -0.48 7 1 0.00 0.00 -0.25 0.00 0.00 -0.20 0.00 0.00 -0.51 8 6 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.12 9 1 0.00 0.00 0.21 0.00 0.00 -0.06 0.00 0.00 0.48 10 1 0.00 0.00 -0.25 0.00 0.00 0.20 0.00 0.00 0.51 10 11 12 A A A Frequencies -- 1043.8829 1049.0227 1132.7410 Red. masses -- 1.5816 1.3259 1.7296 Frc consts -- 1.0154 0.8597 1.3076 IR Inten -- 28.3906 157.4809 0.2458 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.08 0.00 0.00 0.00 0.03 0.14 -0.09 0.00 2 6 -0.07 -0.08 0.00 0.00 0.00 0.03 -0.14 -0.09 0.00 3 1 -0.23 -0.01 0.00 0.00 0.00 0.05 0.57 0.13 0.00 4 1 -0.23 0.01 0.00 0.00 0.00 0.05 -0.57 0.13 0.00 5 6 0.12 0.04 0.00 0.00 0.00 -0.12 -0.02 0.07 0.00 6 1 0.09 -0.50 0.00 0.00 0.00 0.47 -0.04 -0.02 0.00 7 1 -0.37 0.17 0.00 0.00 0.00 0.51 -0.31 0.15 0.00 8 6 0.12 -0.04 0.00 0.00 0.00 -0.12 0.02 0.07 0.00 9 1 0.09 0.50 0.00 0.00 0.00 0.47 0.04 -0.02 0.00 10 1 -0.37 -0.17 0.00 0.00 0.00 0.51 0.31 0.15 0.00 13 14 15 A A A Frequencies -- 1268.5420 1299.3744 1330.9064 Red. masses -- 1.1188 1.2653 1.1002 Frc consts -- 1.0607 1.2587 1.1482 IR Inten -- 0.5110 0.0099 10.2081 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.00 -0.08 0.05 0.00 -0.03 -0.03 0.00 2 6 -0.04 -0.02 0.00 0.08 0.05 0.00 -0.03 0.03 0.00 3 1 0.58 0.28 0.00 0.52 0.30 0.00 0.19 0.07 0.00 4 1 0.58 -0.28 0.00 -0.52 0.30 0.00 0.19 -0.07 0.00 5 6 0.01 0.06 0.00 -0.02 -0.05 0.00 -0.02 0.04 0.00 6 1 0.00 0.10 0.00 0.00 -0.11 0.00 0.00 -0.49 0.00 7 1 -0.22 0.14 0.00 0.30 -0.16 0.00 0.45 -0.14 0.00 8 6 0.01 -0.06 0.00 0.02 -0.05 0.00 -0.02 -0.04 0.00 9 1 0.00 -0.10 0.00 0.00 -0.11 0.00 0.00 0.49 0.00 10 1 -0.22 -0.14 0.00 -0.30 -0.16 0.00 0.45 0.14 0.00 16 17 18 A A A Frequencies -- 1351.5209 1774.3363 1778.0221 Red. masses -- 1.2895 9.0289 8.1727 Frc consts -- 1.3878 16.7478 15.2226 IR Inten -- 31.9905 0.2073 0.1431 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.01 0.00 0.36 0.30 0.00 0.25 0.35 0.00 2 6 -0.09 -0.01 0.00 -0.36 0.30 0.00 0.25 -0.35 0.00 3 1 -0.11 -0.08 0.00 0.03 0.22 0.00 -0.29 0.05 0.00 4 1 0.11 -0.08 0.00 -0.03 0.22 0.00 -0.29 -0.05 0.00 5 6 -0.02 0.07 0.00 0.22 -0.30 0.00 -0.22 0.31 0.00 6 1 -0.01 -0.53 0.00 0.19 -0.01 0.00 -0.20 -0.05 0.00 7 1 0.42 -0.11 0.00 -0.12 -0.19 0.00 0.12 0.18 0.00 8 6 0.02 0.07 0.00 -0.22 -0.30 0.00 -0.22 -0.31 0.00 9 1 0.01 -0.53 0.00 -0.19 -0.01 0.00 -0.20 0.05 0.00 10 1 -0.42 -0.11 0.00 0.12 -0.19 0.00 0.12 -0.18 0.00 19 20 21 A A A Frequencies -- 2719.6487 2722.2464 2744.7357 Red. masses -- 1.0799 1.0849 1.0820 Frc consts -- 4.7059 4.7367 4.8024 IR Inten -- 31.9156 1.2423 48.0925 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 0.00 0.02 0.00 0.02 -0.04 0.00 2 6 -0.01 -0.02 0.00 0.00 0.02 0.00 0.02 0.04 0.00 3 1 0.16 -0.36 0.00 0.13 -0.28 0.00 -0.24 0.54 0.00 4 1 0.16 0.36 0.00 -0.13 -0.28 0.00 -0.24 -0.54 0.00 5 6 0.04 0.03 0.00 -0.04 -0.03 0.00 0.03 0.02 0.00 6 1 -0.39 0.01 0.00 0.43 -0.01 0.00 -0.30 0.01 0.00 7 1 -0.13 -0.42 0.00 0.14 0.44 0.00 -0.07 -0.24 0.00 8 6 0.04 -0.03 0.00 0.04 -0.03 0.00 0.03 -0.02 0.00 9 1 -0.39 -0.01 0.00 -0.43 -0.01 0.00 -0.30 -0.01 0.00 10 1 -0.13 0.42 0.00 -0.14 0.44 0.00 -0.07 0.24 0.00 22 23 24 A A A Frequencies -- 2754.2396 2782.6644 2789.2204 Red. masses -- 1.0849 1.0552 1.0544 Frc consts -- 4.8489 4.8142 4.8330 IR Inten -- 134.2774 141.8147 73.9435 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.26 0.58 0.00 -0.02 0.04 0.00 -0.01 0.02 0.00 4 1 0.26 0.58 0.00 -0.02 -0.04 0.00 0.01 0.02 0.00 5 6 -0.03 -0.02 0.00 -0.03 0.04 0.00 0.03 -0.04 0.00 6 1 0.22 0.00 0.00 0.50 0.02 0.00 -0.51 -0.02 0.00 7 1 0.06 0.20 0.00 -0.18 -0.46 0.00 0.17 0.46 0.00 8 6 0.03 -0.02 0.00 -0.03 -0.04 0.00 -0.03 -0.04 0.00 9 1 -0.22 0.00 0.00 0.50 -0.02 0.00 0.51 -0.02 0.00 10 1 -0.06 0.20 0.00 -0.18 0.46 0.00 -0.17 0.46 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 87.19400 307.71284 394.90684 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.99335 0.28148 0.21933 Rotational constants (GHZ): 20.69800 5.86502 4.57004 1 imaginary frequencies ignored. Zero-point vibrational energy 205874.9 (Joules/Mol) 49.20529 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 407.93 689.59 804.67 979.48 1309.98 (Kelvin) 1348.97 1417.90 1499.32 1501.91 1509.31 1629.76 1825.15 1869.51 1914.88 1944.53 2552.87 2558.17 3912.96 3916.70 3949.06 3962.73 4003.63 4013.06 Zero-point correction= 0.078414 (Hartree/Particle) Thermal correction to Energy= 0.082530 Thermal correction to Enthalpy= 0.083474 Thermal correction to Gibbs Free Energy= 0.052309 Sum of electronic and zero-point Energies= 0.125328 Sum of electronic and thermal Energies= 0.129444 Sum of electronic and thermal Enthalpies= 0.130389 Sum of electronic and thermal Free Energies= 0.099224 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 51.788 14.152 65.592 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.875 Vibrational 50.011 8.190 3.833 Vibration 1 0.682 1.704 1.512 Vibration 2 0.836 1.296 0.712 Vibration 3 0.915 1.119 0.525 Q Log10(Q) Ln(Q) Total Bot 0.869886D-24 -24.060538 -55.401435 Total V=0 0.101659D+13 12.007148 27.647480 Vib (Bot) 0.151161D-35 -35.820559 -82.479886 Vib (Bot) 1 0.676846D+00 -0.169510 -0.390312 Vib (Bot) 2 0.349157D+00 -0.456979 -1.052232 Vib (Bot) 3 0.278098D+00 -0.555802 -1.279781 Vib (V=0) 0.176655D+01 0.247126 0.569029 Vib (V=0) 1 0.134150D+01 0.127590 0.293787 Vib (V=0) 2 0.110984D+01 0.045262 0.104220 Vib (V=0) 3 0.107214D+01 0.030250 0.069652 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368477D+05 4.566410 10.514547 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052765 -0.000078304 0.000000044 2 6 0.000052764 -0.000078303 0.000000332 3 1 0.000016212 -0.000014966 0.000001389 4 1 -0.000016212 -0.000014967 0.000000511 5 6 0.000009707 0.000045712 -0.000003532 6 1 0.000020817 0.000030582 0.000001361 7 1 0.000019181 0.000016976 0.000001572 8 6 -0.000009709 0.000045709 -0.000007192 9 1 -0.000020816 0.000030582 0.000002586 10 1 -0.000019181 0.000016978 0.000002929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078304 RMS 0.000030170 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000104848 RMS 0.000033852 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 --- -0.00095 0.01859 0.02024 0.02610 0.02669 Eigenvalues --- 0.04661 0.04661 0.08555 0.08611 0.10517 Eigenvalues --- 0.10521 0.11163 0.11550 0.13748 0.16954 Eigenvalues --- 0.26846 0.26924 0.27685 0.27892 0.28077 Eigenvalues --- 0.28147 0.43019 0.77047 0.78336 Eigenvalue 1 is -9.50D-04 should be greater than 0.000000 Eigenvector: D4 D3 D2 D1 D8 1 -0.51729 -0.49949 -0.49949 -0.48170 -0.02238 D12 D7 D11 D5 D9 1 -0.02238 -0.01126 -0.01126 0.00754 0.00754 Angle between quadratic step and forces= 51.69 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026667 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77502 -0.00009 0.00000 -0.00026 -0.00026 2.77476 R2 2.06846 -0.00001 0.00000 0.00003 0.00003 2.06849 R3 2.52343 -0.00010 0.00000 -0.00009 -0.00009 2.52334 R4 2.06846 -0.00001 0.00000 0.00003 0.00003 2.06849 R5 2.52343 -0.00010 0.00000 -0.00009 -0.00009 2.52334 R6 2.04164 -0.00002 0.00000 -0.00006 -0.00006 2.04158 R7 2.04231 -0.00001 0.00000 -0.00003 -0.00003 2.04228 R8 2.04164 -0.00002 0.00000 -0.00006 -0.00006 2.04158 R9 2.04231 -0.00001 0.00000 -0.00003 -0.00003 2.04228 A1 1.99515 0.00001 0.00000 0.00012 0.00012 1.99527 A2 2.18660 0.00002 0.00000 0.00016 0.00016 2.18676 A3 2.10144 -0.00003 0.00000 -0.00028 -0.00028 2.10116 A4 1.99515 0.00001 0.00000 0.00012 0.00012 1.99527 A5 2.18660 0.00002 0.00000 0.00016 0.00016 2.18676 A6 2.10144 -0.00003 0.00000 -0.00028 -0.00028 2.10116 A7 2.14777 -0.00003 0.00000 -0.00026 -0.00026 2.14751 A8 2.16112 -0.00001 0.00000 -0.00013 -0.00013 2.16099 A9 1.97430 0.00004 0.00000 0.00039 0.00039 1.97469 A10 2.14777 -0.00003 0.00000 -0.00026 -0.00026 2.14751 A11 2.16112 -0.00001 0.00000 -0.00013 -0.00013 2.16099 A12 1.97430 0.00004 0.00000 0.00039 0.00039 1.97469 D1 0.00015 0.00000 0.00000 0.00016 0.00016 0.00032 D2 -3.14144 0.00000 0.00000 0.00018 0.00018 -3.14126 D3 -3.14141 0.00000 0.00000 0.00015 0.00015 -3.14126 D4 0.00017 0.00000 0.00000 0.00017 0.00017 0.00034 D5 3.14154 0.00000 0.00000 0.00005 0.00005 3.14159 D6 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D7 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00001 D8 -3.14152 0.00000 0.00000 -0.00006 -0.00006 -3.14158 D9 -3.14156 0.00000 0.00000 -0.00003 -0.00003 3.14159 D10 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D11 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D12 3.14157 0.00000 0.00000 0.00004 0.00004 -3.14158 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.000815 0.001800 YES RMS Displacement 0.000267 0.001200 YES Predicted change in Energy=-5.820572D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4685 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0946 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3353 -DE/DX = -0.0001 ! ! R4 R(2,4) 1.0946 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3353 -DE/DX = -0.0001 ! ! R6 R(5,6) 1.0804 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0807 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0804 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0807 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.3135 -DE/DX = 0.0 ! ! A2 A(2,1,8) 125.2829 -DE/DX = 0.0 ! ! A3 A(3,1,8) 120.4035 -DE/DX = 0.0 ! ! A4 A(1,2,4) 114.3135 -DE/DX = 0.0 ! ! A5 A(1,2,5) 125.2829 -DE/DX = 0.0 ! ! A6 A(4,2,5) 120.4035 -DE/DX = 0.0 ! ! A7 A(2,5,6) 123.0579 -DE/DX = 0.0 ! ! A8 A(2,5,7) 123.8233 -DE/DX = 0.0 ! ! A9 A(6,5,7) 113.1188 -DE/DX = 0.0 ! ! A10 A(1,8,9) 123.0579 -DE/DX = 0.0 ! ! A11 A(1,8,10) 123.8233 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.1188 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0088 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -179.9915 -DE/DX = 0.0 ! ! D3 D(8,1,2,4) -179.9897 -DE/DX = 0.0 ! ! D4 D(8,1,2,5) 0.01 -DE/DX = 0.0 ! ! D5 D(2,1,8,9) 179.9967 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) 0.0027 -DE/DX = 0.0 ! ! D7 D(3,1,8,9) -0.0017 -DE/DX = 0.0 ! ! D8 D(3,1,8,10) -179.9957 -DE/DX = 0.0 ! ! D9 D(1,2,5,6) 180.0016 -DE/DX = 0.0 ! ! D10 D(1,2,5,7) -0.0012 -DE/DX = 0.0 ! ! D11 D(4,2,5,6) 0.0012 -DE/DX = 0.0 ! ! D12 D(4,2,5,7) -180.0016 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-288|Freq|RPM6|ZDO|C4H6|CT1515|14-Dec-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,0.734239,0.579377,0.000038|C,-0.734239,0.579377, -0.000032|H,1.184911,1.576876,0.000116|H,-1.184911,1.576876,-0.000151| C,-1.505552,-0.510676,0.000031|H,-2.585127,-0.468731,-0.00005|H,-1.120 119,-1.520352,0.000123|C,1.505552,-0.510676,-0.000015|H,2.585127,-0.46 8731,-0.000012|H,1.120119,-1.520352,-0.000159||Version=EM64W-G09RevD.0 1|State=1-A|HF=0.0469142|RMSD=3.285e-010|RMSF=3.017e-005|ZeroPoint=0.0 784136|Thermal=0.0825301|Dipole=0.,0.0283457,-0.0000573|DipoleDeriv=0. 0466936,0.0484953,-0.0000034,0.0765987,-0.1902169,-0.0000004,0.0000123 ,0.0000098,-0.1205459,0.0466936,-0.0484953,0.000008,-0.0765987,-0.1902 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BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 21:11:28 2017.