Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8404. 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 18-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\TSLAB\exercise\1\butadiene opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity gfprint integral=grid=ultrafi ne pop=full ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.91112 -1.34081 -0.84543 H -0.62585 -2.07611 -0.12235 H -0.4084 -1.29501 -1.78887 C -1.90914 -0.46752 -0.56634 H -2.41186 -0.51332 0.37709 C -2.3197 0.59077 -1.60704 H -3.10769 1.28028 -1.38668 C -1.68299 0.64878 -2.80194 H -0.895 -0.04072 -3.0223 H -1.96825 1.38409 -3.52502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.3552 estimate D2E/DX2 ! ! R8 R(8,9) 1.07 estimate D2E/DX2 ! ! R9 R(8,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 120.0 estimate D2E/DX2 ! ! A8 A(4,6,8) 120.0 estimate D2E/DX2 ! ! A9 A(7,6,8) 120.0 estimate D2E/DX2 ! ! A10 A(6,8,9) 120.0 estimate D2E/DX2 ! ! A11 A(6,8,10) 120.0 estimate D2E/DX2 ! ! A12 A(9,8,10) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -0.0001 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 179.9999 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 179.9998 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -0.0002 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -179.9999 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -0.0001 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 0.0 estimate D2E/DX2 ! ! D8 D(5,4,6,8) 179.9998 estimate D2E/DX2 ! ! D9 D(4,6,8,9) 0.0 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) -0.0002 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 -0.911117 -1.340808 -0.845435 2 1 0 -0.625850 -2.076114 -0.122353 3 1 0 -0.408399 -1.295010 -1.788874 4 6 0 -1.909136 -0.467518 -0.566345 5 1 0 -2.411856 -0.513318 0.377093 6 6 0 -2.319705 0.590775 -1.607041 7 1 0 -3.107691 1.280283 -1.386684 8 6 0 -1.682986 0.648785 -2.801943 9 1 0 -0.894998 -0.040722 -3.022298 10 1 0 -1.968251 1.384093 -3.525023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 2.425200 3.052261 1.070000 0.000000 6 C 2.509019 3.490808 2.691159 1.540000 2.272510 7 H 3.462370 4.361590 3.752342 2.272510 2.610000 8 C 2.895200 3.965200 2.535590 2.509019 3.462370 9 H 2.535590 3.553160 1.825200 2.691159 3.752342 10 H 3.965200 5.035200 3.553160 3.490808 4.361590 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 C 1.355200 2.105120 0.000000 9 H 2.105120 3.052261 1.070000 0.000000 10 H 2.105120 2.425200 1.070000 1.853294 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 -1.447600 -0.547698 0.000000 2 1 0 -2.517600 -0.547698 0.000003 3 1 0 -0.912600 -1.474345 -0.000004 4 6 0 -0.770000 0.625940 0.000000 5 1 0 -1.305000 1.552587 0.000002 6 6 0 0.770000 0.625940 -0.000001 7 1 0 1.305000 1.552587 0.000001 8 6 0 1.447600 -0.547698 0.000001 9 1 0 0.912600 -1.474345 0.000002 10 1 0 2.517600 -0.547698 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1204517 6.1325016 4.6432668 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.735567550968 -1.034998393077 -0.000000184769 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 -4.757574521059 -1.034998379361 0.000005509659 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 -1.724564072268 -2.786107781682 -0.000008391064 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 -1.455089121202 1.182855300073 -0.000000111139 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 -2.466092611610 2.933964712969 0.000003237349 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 1.455089124048 1.182855306166 -0.000001784161 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 2.466092602403 2.933964699477 0.000000968654 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 2.735567554135 -1.034998394215 0.000001111463 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 1.724564064808 -2.786107782856 0.000003521289 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 4.757574501649 -1.034998382224 0.000000965745 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 70.7741855081 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) = 0.558669229054E-01 A.U. after 12 cycles NFock= 11 Conv=0.18D-08 -V/T= 1.0043 ********************************************************************** 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 -- -1.03039 -0.93471 -0.79724 -0.67835 -0.62927 Alpha occ. eigenvalues -- -0.54396 -0.52106 -0.46237 -0.44610 -0.42804 Alpha occ. eigenvalues -- -0.35268 Alpha virt. eigenvalues -- 0.01112 0.06528 0.14705 0.18984 0.20944 Alpha virt. eigenvalues -- 0.21605 0.21832 0.22617 0.23490 0.23693 Alpha virt. eigenvalues -- 0.24999 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03039 -0.93471 -0.79724 -0.67835 -0.62927 1 1 C 1S 0.39597 0.46817 -0.33395 -0.26118 -0.07229 2 1PX 0.10439 0.00415 0.07279 0.09969 0.38426 3 1PY 0.10468 0.11567 0.17470 0.30167 -0.14317 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.13769 0.21729 -0.19966 -0.19569 -0.27981 6 3 H 1S 0.18156 0.15692 -0.24146 -0.23909 0.17791 7 4 C 1S 0.47529 0.33691 0.33602 0.31117 0.01622 8 1PX 0.04119 -0.20978 0.17647 -0.16068 0.34005 9 1PY -0.11645 -0.11056 0.24000 0.16650 -0.22311 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.16813 0.16076 0.22989 0.29158 -0.22585 12 6 C 1S 0.47529 -0.33690 0.33602 -0.31117 0.01622 13 1PX -0.04119 -0.20978 -0.17647 -0.16068 -0.34005 14 1PY -0.11645 0.11056 0.24000 -0.16650 -0.22311 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.16813 -0.16076 0.22989 -0.29158 -0.22585 17 8 C 1S 0.39597 -0.46817 -0.33395 0.26118 -0.07229 18 1PX -0.10439 0.00415 -0.07279 0.09969 -0.38426 19 1PY 0.10468 -0.11567 0.17470 -0.30167 -0.14317 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.18156 -0.15692 -0.24146 0.23909 0.17791 22 10 H 1S 0.13769 -0.21729 -0.19966 0.19569 -0.27981 6 7 8 9 10 O O O O O Eigenvalues -- -0.54396 -0.52106 -0.46237 -0.44610 -0.42804 1 1 C 1S -0.00949 0.04434 0.00810 0.00802 0.00000 2 1PX 0.08468 0.49705 -0.14779 -0.32149 0.00000 3 1PY 0.44050 0.03325 0.41555 0.04025 0.00000 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.44666 5 2 H 1S -0.07487 -0.33637 0.11228 0.26669 0.00000 6 3 H 1S -0.27229 0.14612 -0.30195 -0.17738 0.00000 7 4 C 1S 0.00293 0.06388 -0.06288 0.06063 0.00000 8 1PX -0.20033 0.02177 -0.00413 0.47763 0.00000 9 1PY -0.38497 -0.29190 -0.34172 -0.09645 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.54818 11 5 H 1S -0.17497 -0.16006 -0.28442 -0.22641 0.00000 12 6 C 1S 0.00293 -0.06388 0.06288 0.06063 0.00000 13 1PX 0.20033 0.02177 -0.00413 -0.47763 0.00000 14 1PY -0.38497 0.29190 0.34172 -0.09645 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.54818 16 7 H 1S -0.17497 0.16006 0.28442 -0.22641 0.00000 17 8 C 1S -0.00949 -0.04434 -0.00810 0.00802 0.00000 18 1PX -0.08468 0.49705 -0.14779 0.32149 0.00000 19 1PY 0.44050 -0.03325 -0.41555 0.04025 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.44666 21 9 H 1S -0.27229 -0.14612 0.30195 -0.17738 0.00000 22 10 H 1S -0.07487 0.33637 -0.11228 0.26669 0.00000 11 12 13 14 15 O V V V V Eigenvalues -- -0.35268 0.01112 0.06528 0.14705 0.18984 1 1 C 1S 0.00000 0.00000 0.00000 -0.01229 0.08294 2 1PX 0.00000 0.00000 0.00000 0.08560 0.07306 3 1PY 0.00000 0.00000 0.00000 0.01261 0.40019 4 1PZ 0.56080 0.54818 -0.43069 0.00000 0.00000 5 2 H 1S 0.00000 0.00000 0.00000 0.17507 0.00761 6 3 H 1S 0.00000 0.00000 0.00000 -0.05961 0.24816 7 4 C 1S 0.00000 0.00000 0.00000 0.31993 -0.06674 8 1PX 0.00000 0.00000 0.00000 0.59481 0.04832 9 1PY 0.00000 0.00000 0.00000 0.03962 0.40781 10 1PZ 0.43069 -0.44666 0.56080 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 -0.02097 -0.30478 12 6 C 1S 0.00000 0.00000 0.00000 -0.31993 -0.06674 13 1PX 0.00000 0.00000 0.00000 0.59481 -0.04832 14 1PY 0.00000 0.00000 0.00000 -0.03962 0.40781 15 1PZ -0.43069 -0.44666 -0.56080 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.02097 -0.30478 17 8 C 1S 0.00000 0.00000 0.00000 0.01229 0.08294 18 1PX 0.00000 0.00000 0.00000 0.08560 -0.07306 19 1PY 0.00000 0.00000 0.00000 -0.01261 0.40019 20 1PZ -0.56080 0.54818 0.43069 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.05961 0.24816 22 10 H 1S 0.00000 0.00000 0.00000 -0.17507 0.00761 16 17 18 19 20 V V V V V Eigenvalues -- 0.20944 0.21605 0.21832 0.22617 0.23490 1 1 C 1S -0.17563 0.14385 0.01758 0.41769 -0.26924 2 1PX -0.24026 0.40756 0.12608 -0.03521 0.33981 3 1PY -0.37786 0.06096 -0.19781 -0.16108 -0.06804 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S -0.09382 0.28558 0.10617 -0.32985 0.48166 6 3 H 1S -0.08565 -0.24619 -0.28220 -0.35688 -0.00301 7 4 C 1S 0.38095 -0.28518 -0.18123 0.03031 0.03370 8 1PX -0.13513 0.17367 0.06310 -0.00625 -0.22170 9 1PY -0.25717 0.08103 -0.34688 0.18984 0.04723 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S -0.15160 0.22196 0.44340 -0.15872 -0.15128 12 6 C 1S -0.38095 -0.28518 0.18123 0.03031 -0.03370 13 1PX -0.13513 -0.17367 0.06310 0.00625 -0.22170 14 1PY 0.25717 0.08103 0.34688 0.18984 -0.04723 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.15160 0.22196 -0.44340 -0.15872 0.15128 17 8 C 1S 0.17563 0.14385 -0.01758 0.41769 0.26924 18 1PX -0.24026 -0.40756 0.12608 0.03521 0.33981 19 1PY 0.37786 0.06096 0.19781 -0.16108 0.06804 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.08565 -0.24619 0.28220 -0.35688 0.00301 22 10 H 1S 0.09382 0.28558 -0.10617 -0.32985 -0.48166 21 22 V V Eigenvalues -- 0.23693 0.24999 1 1 C 1S 0.15580 -0.32676 2 1PX -0.23009 -0.15725 3 1PY 0.22925 0.18745 4 1PZ 0.00000 0.00000 5 2 H 1S -0.30943 0.07757 6 3 H 1S 0.14805 0.46385 7 4 C 1S -0.26559 -0.01322 8 1PX 0.22523 0.06704 9 1PY -0.11246 -0.26041 10 1PZ 0.00000 0.00000 11 5 H 1S 0.34445 0.19927 12 6 C 1S -0.26559 0.01322 13 1PX -0.22523 0.06704 14 1PY -0.11246 0.26041 15 1PZ 0.00000 0.00000 16 7 H 1S 0.34445 -0.19927 17 8 C 1S 0.15580 0.32676 18 1PX 0.23009 -0.15725 19 1PY 0.22925 -0.18745 20 1PZ 0.00000 0.00000 21 9 H 1S 0.14805 -0.46385 22 10 H 1S -0.30943 -0.07757 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12625 2 1PX -0.03477 1.10646 3 1PY -0.06039 -0.04267 1.07160 4 1PZ 0.00000 0.00000 0.00000 1.02801 5 2 H 1S 0.56622 -0.80429 -0.00216 0.00000 0.85020 6 3 H 1S 0.56154 0.39554 -0.70064 0.00000 -0.01131 7 4 C 1S 0.30811 0.26905 0.43739 0.00000 -0.01293 8 1PX -0.23357 -0.05633 -0.31259 0.00000 -0.00852 9 1PY -0.43641 -0.32091 -0.45210 0.00000 0.00958 10 1PZ 0.00000 0.00000 0.00000 0.97277 0.00000 11 5 H 1S -0.00864 -0.00464 -0.02609 0.00000 -0.01411 12 6 C 1S -0.00700 -0.02480 0.00206 0.00000 0.05200 13 1PX 0.01231 0.03450 0.01767 0.00000 -0.07919 14 1PY 0.00742 -0.00713 0.00498 0.00000 -0.00328 15 1PZ 0.00000 0.00000 0.00000 0.00662 0.00000 16 7 H 1S 0.03254 0.02652 0.04173 0.00000 -0.01323 17 8 C 1S -0.03147 -0.02176 0.01880 0.00000 0.01087 18 1PX 0.02176 0.00895 -0.01465 0.00000 -0.00527 19 1PY 0.01880 0.01465 -0.04107 0.00000 -0.00845 20 1PZ 0.00000 0.00000 0.00000 -0.23000 0.00000 21 9 H 1S 0.00177 0.01928 -0.00228 0.00000 -0.00265 22 10 H 1S 0.01087 0.00527 -0.00845 0.00000 0.00516 6 7 8 9 10 6 3 H 1S 0.84567 7 4 C 1S 0.00657 1.12224 8 1PX 0.01023 -0.01253 0.97411 9 1PY 0.01304 0.06420 -0.03152 1.04072 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.97199 11 5 H 1S 0.08129 0.58361 -0.37057 0.69973 0.00000 12 6 C 1S -0.02060 0.24879 0.46358 -0.00540 0.00000 13 1PX 0.02947 -0.46358 -0.69283 -0.00248 0.00000 14 1PY -0.00046 -0.00540 0.00248 0.07304 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.23000 16 7 H 1S 0.00927 -0.02659 -0.03902 0.00098 0.00000 17 8 C 1S 0.00177 -0.00700 -0.01231 0.00742 0.00000 18 1PX -0.01928 0.02480 0.03450 0.00713 0.00000 19 1PY -0.00228 0.00206 -0.01767 0.00498 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00662 21 9 H 1S 0.06843 -0.02060 -0.02947 -0.00046 0.00000 22 10 H 1S -0.00265 0.05200 0.07919 -0.00328 0.00000 11 12 13 14 15 11 5 H 1S 0.86277 12 6 C 1S -0.02659 1.12224 13 1PX 0.03902 0.01253 0.97411 14 1PY 0.00098 0.06420 0.03152 1.04072 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97199 16 7 H 1S -0.00675 0.58361 0.37057 0.69973 0.00000 17 8 C 1S 0.03254 0.30811 0.23357 -0.43641 0.00000 18 1PX -0.02652 -0.26905 -0.05633 0.32091 0.00000 19 1PY 0.04173 0.43739 0.31259 -0.45210 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.97277 21 9 H 1S 0.00927 0.00657 -0.01023 0.01304 0.00000 22 10 H 1S -0.01323 -0.01293 0.00852 0.00958 0.00000 16 17 18 19 20 16 7 H 1S 0.86277 17 8 C 1S -0.00864 1.12625 18 1PX 0.00464 0.03477 1.10646 19 1PY -0.02609 -0.06039 0.04267 1.07160 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.02801 21 9 H 1S 0.08129 0.56154 -0.39554 -0.70064 0.00000 22 10 H 1S -0.01411 0.56622 0.80429 -0.00216 0.00000 21 22 21 9 H 1S 0.84567 22 10 H 1S -0.01131 0.85020 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12625 2 1PX 0.00000 1.10646 3 1PY 0.00000 0.00000 1.07160 4 1PZ 0.00000 0.00000 0.00000 1.02801 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85020 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 0.84567 7 4 C 1S 0.00000 1.12224 8 1PX 0.00000 0.00000 0.97411 9 1PY 0.00000 0.00000 0.00000 1.04072 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.97199 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 0.86277 12 6 C 1S 0.00000 1.12224 13 1PX 0.00000 0.00000 0.97411 14 1PY 0.00000 0.00000 0.00000 1.04072 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97199 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 0.86277 17 8 C 1S 0.00000 1.12625 18 1PX 0.00000 0.00000 1.10646 19 1PY 0.00000 0.00000 0.00000 1.07160 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.02801 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 0.84567 22 10 H 1S 0.00000 0.85020 Gross orbital populations: 1 1 1 C 1S 1.12625 2 1PX 1.10646 3 1PY 1.07160 4 1PZ 1.02801 5 2 H 1S 0.85020 6 3 H 1S 0.84567 7 4 C 1S 1.12224 8 1PX 0.97411 9 1PY 1.04072 10 1PZ 0.97199 11 5 H 1S 0.86277 12 6 C 1S 1.12224 13 1PX 0.97411 14 1PY 1.04072 15 1PZ 0.97199 16 7 H 1S 0.86277 17 8 C 1S 1.12625 18 1PX 1.10646 19 1PY 1.07160 20 1PZ 1.02801 21 9 H 1S 0.84567 22 10 H 1S 0.85020 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.332310 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850201 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.845667 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.109057 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862765 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.109057 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 0.862765 0.000000 0.000000 0.000000 8 C 0.000000 4.332310 0.000000 0.000000 9 H 0.000000 0.000000 0.845667 0.000000 10 H 0.000000 0.000000 0.000000 0.850201 Mulliken charges: 1 1 C -0.332310 2 H 0.149799 3 H 0.154333 4 C -0.109057 5 H 0.137235 6 C -0.109057 7 H 0.137235 8 C -0.332310 9 H 0.154333 10 H 0.149799 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028178 4 C 0.028178 6 C 0.028178 8 C -0.028178 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1363 Z= 0.0000 Tot= 0.1363 N-N= 7.077418550815D+01 E-N=-1.146937794523D+02 KE=-1.309452846535D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.030385 -1.011924 2 O -0.934711 -0.913417 3 O -0.797243 -0.788689 4 O -0.678347 -0.672409 5 O -0.629270 -0.593106 6 O -0.543963 -0.482451 7 O -0.521059 -0.486504 8 O -0.462368 -0.442038 9 O -0.446099 -0.426159 10 O -0.428041 -0.395687 11 O -0.352677 -0.334879 12 V 0.011119 -0.247334 13 V 0.065276 -0.210835 14 V 0.147052 -0.174016 15 V 0.189842 -0.165708 16 V 0.209436 -0.145316 17 V 0.216054 -0.184051 18 V 0.218319 -0.202733 19 V 0.226171 -0.221444 20 V 0.234898 -0.189564 21 V 0.236927 -0.184940 22 V 0.249990 -0.189505 Total kinetic energy from orbitals=-1.309452846535D+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 -0.026821976 0.021261276 0.011151099 2 1 0.005664364 -0.005090797 -0.001362010 3 1 0.007498691 -0.006167329 -0.002748380 4 6 0.009689216 0.013839976 -0.039601635 5 1 -0.007651093 0.006110934 0.003104944 6 6 0.027652845 -0.032463076 0.005931670 7 1 -0.005443186 0.000419400 0.008701684 8 6 -0.019236561 0.001708976 0.030378310 9 1 0.005163124 -0.000147362 -0.008668353 10 1 0.003484575 0.000528004 -0.006887330 ------------------------------------------------------------------- Cartesian Forces: Max 0.039601635 RMS 0.015092432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043588341 RMS 0.010909952 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.01459 0.01459 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.28519 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.53930 0.53930 RFO step: Lambda=-1.40153916D-02 EMin= 2.36824117D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08684577 RMS(Int)= 0.00323284 Iteration 2 RMS(Cart)= 0.00365166 RMS(Int)= 0.00000311 Iteration 3 RMS(Cart)= 0.00000409 RMS(Int)= 0.00000002 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00409 0.00000 0.01058 0.01058 2.03259 R2 2.02201 0.00568 0.00000 0.01471 0.01471 2.03672 R3 2.56096 -0.01795 0.00000 -0.03245 -0.03245 2.52851 R4 2.02201 0.00607 0.00000 0.01571 0.01571 2.03772 R5 2.91018 -0.04359 0.00000 -0.14568 -0.14568 2.76450 R6 2.02201 0.00607 0.00000 0.01571 0.01571 2.03772 R7 2.56096 -0.01795 0.00000 -0.03245 -0.03245 2.52851 R8 2.02201 0.00568 0.00000 0.01471 0.01471 2.03672 R9 2.02201 0.00409 0.00000 0.01058 0.01058 2.03259 A1 2.09440 -0.01005 0.00000 -0.05774 -0.05774 2.03666 A2 2.09440 0.00323 0.00000 0.01858 0.01858 2.11298 A3 2.09440 0.00681 0.00000 0.03915 0.03915 2.13355 A4 2.09440 0.00122 0.00000 0.01755 0.01755 2.11195 A5 2.09440 0.01432 0.00000 0.06119 0.06119 2.15558 A6 2.09440 -0.01554 0.00000 -0.07874 -0.07874 2.01566 A7 2.09440 -0.01554 0.00000 -0.07874 -0.07874 2.01566 A8 2.09440 0.01432 0.00000 0.06119 0.06119 2.15558 A9 2.09440 0.00122 0.00000 0.01755 0.01755 2.11195 A10 2.09440 0.00681 0.00000 0.03915 0.03915 2.13355 A11 2.09440 0.00323 0.00000 0.01858 0.01858 2.11298 A12 2.09440 -0.01005 0.00000 -0.05774 -0.05774 2.03666 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 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 0.043588 0.000450 NO RMS Force 0.010910 0.000300 NO Maximum Displacement 0.194235 0.001800 NO RMS Displacement 0.087476 0.001200 NO Predicted change in Energy=-7.395962D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.916185 -1.350737 -0.820276 2 1 0 -0.661589 -2.073311 -0.065303 3 1 0 -0.349833 -1.387838 -1.736511 4 6 0 -1.890113 -0.455641 -0.618810 5 1 0 -2.444289 -0.436448 0.306007 6 6 0 -2.280129 0.549675 -1.607410 7 1 0 -3.081732 1.206641 -1.309760 8 6 0 -1.700037 0.669744 -2.807158 9 1 0 -0.897642 0.024218 -3.125083 10 1 0 -2.018439 1.424140 -3.504598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075600 0.000000 3 H 1.077784 1.833030 0.000000 4 C 1.338028 2.105349 2.119129 0.000000 5 H 2.107021 2.448512 3.076323 1.078316 0.000000 6 C 2.468094 3.446421 2.738004 1.462909 2.158830 7 H 3.386645 4.261906 3.791663 2.158830 2.390978 8 C 2.940148 4.015033 2.683837 2.468094 3.386645 9 H 2.683837 3.717203 2.054782 2.738004 3.791663 10 H 4.015033 5.089396 3.717203 3.446421 4.261906 6 7 8 9 10 6 C 0.000000 7 H 1.078316 0.000000 8 C 1.338028 2.107021 0.000000 9 H 2.119129 3.076323 1.077784 0.000000 10 H 2.105349 2.448512 1.075600 1.833030 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 -1.470074 -0.523088 0.000000 2 1 0 -2.544698 -0.477279 0.000001 3 1 0 -1.027391 -1.505763 -0.000002 4 6 0 -0.731455 0.592601 0.000000 5 1 0 -1.195489 1.565965 0.000001 6 6 0 0.731455 0.592601 0.000000 7 1 0 1.195489 1.565965 -0.000001 8 6 0 1.470074 -0.523088 0.000000 9 1 0 1.027391 -1.505763 0.000001 10 1 0 2.544698 -0.477279 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 20.2519406 6.1059648 4.6914819 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 71.0490875574 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: "H:\TSLAB\exercise\1\butadiene opt.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) = 0.480177286749E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004859282 0.002870820 0.003641964 2 1 0.003601384 -0.003274672 -0.000803262 3 1 0.002895006 -0.003138310 0.000190745 4 6 0.004703693 -0.002708249 -0.003642126 5 1 -0.004066203 0.000387425 0.006378209 6 6 0.004355043 -0.001809562 -0.004525875 7 1 -0.005644504 0.004455553 0.002377668 8 6 -0.004428924 0.001761382 0.004732895 9 1 0.001264779 0.001063758 -0.003941471 10 1 0.002179007 0.000391855 -0.004408748 ------------------------------------------------------------------- Cartesian Forces: Max 0.006378209 RMS 0.003538487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008531691 RMS 0.003653403 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.85D-03 DEPred=-7.40D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.35D-01 DXNew= 5.0454D-01 7.0616D-01 Trust test= 1.06D+00 RLast= 2.35D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01522 0.01522 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.12859 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16359 0.19950 0.22000 Eigenvalues --- 0.33461 0.36990 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.39217 0.53930 0.57558 RFO step: Lambda=-1.91613325D-03 EMin= 2.36824117D-03 Quartic linear search produced a step of 0.07292. Iteration 1 RMS(Cart)= 0.06082027 RMS(Int)= 0.00099808 Iteration 2 RMS(Cart)= 0.00114764 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03259 0.00249 0.00077 0.00768 0.00845 2.04104 R2 2.03672 0.00147 0.00107 0.00497 0.00604 2.04276 R3 2.52851 0.00311 -0.00237 0.00435 0.00198 2.53049 R4 2.03772 0.00757 0.00115 0.02249 0.02363 2.06135 R5 2.76450 0.00853 -0.01062 0.02463 0.01401 2.77851 R6 2.03772 0.00757 0.00115 0.02249 0.02363 2.06135 R7 2.52851 0.00311 -0.00237 0.00435 0.00198 2.53049 R8 2.03672 0.00147 0.00107 0.00497 0.00604 2.04276 R9 2.03259 0.00249 0.00077 0.00768 0.00845 2.04104 A1 2.03666 -0.00561 -0.00421 -0.03940 -0.04361 1.99304 A2 2.11298 0.00305 0.00136 0.02089 0.02225 2.13523 A3 2.13355 0.00256 0.00285 0.01851 0.02137 2.15491 A4 2.11195 -0.00285 0.00128 -0.01268 -0.01140 2.10055 A5 2.15558 0.00638 0.00446 0.03358 0.03804 2.19363 A6 2.01566 -0.00352 -0.00574 -0.02090 -0.02664 1.98901 A7 2.01566 -0.00352 -0.00574 -0.02090 -0.02664 1.98901 A8 2.15558 0.00638 0.00446 0.03358 0.03804 2.19363 A9 2.11195 -0.00285 0.00128 -0.01268 -0.01140 2.10055 A10 2.13355 0.00256 0.00285 0.01851 0.02137 2.15491 A11 2.11298 0.00305 0.00136 0.02089 0.02225 2.13523 A12 2.03666 -0.00561 -0.00421 -0.03940 -0.04361 1.99304 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 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 0.008532 0.000450 NO RMS Force 0.003653 0.000300 NO Maximum Displacement 0.155558 0.001800 NO RMS Displacement 0.061164 0.001200 NO Predicted change in Energy=-1.040651D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.909848 -1.379514 -0.783646 2 1 0 -0.666289 -2.098582 -0.015418 3 1 0 -0.308856 -1.466031 -1.677988 4 6 0 -1.875574 -0.464947 -0.628522 5 1 0 -2.451680 -0.423167 0.296814 6 6 0 -2.267568 0.545465 -1.622133 7 1 0 -3.079895 1.196130 -1.295559 8 6 0 -1.718344 0.704490 -2.832995 9 1 0 -0.912228 0.089250 -3.207401 10 1 0 -2.049705 1.467349 -3.522053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080072 0.000000 3 H 1.080982 1.814392 0.000000 4 C 1.339076 2.122977 2.134983 0.000000 5 H 2.111692 2.468223 3.095012 1.090822 0.000000 6 C 2.500401 3.483764 2.808164 1.470324 2.157430 7 H 3.406626 4.280115 3.861607 2.157430 2.356360 8 C 3.032585 4.111299 2.834053 2.500401 3.406626 9 H 2.834053 3.877609 2.263197 2.808164 3.861607 10 H 4.111299 5.189046 3.877609 3.483764 4.280115 6 7 8 9 10 6 C 0.000000 7 H 1.090822 0.000000 8 C 1.339076 2.111692 0.000000 9 H 2.134983 3.095012 1.080982 0.000000 10 H 2.122977 2.468223 1.080072 1.814392 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 -1.516292 -0.510874 0.000000 2 1 0 -2.594523 -0.447836 0.000001 3 1 0 -1.131598 -1.521088 -0.000002 4 6 0 -0.735162 0.576765 0.000000 5 1 0 -1.178180 1.573574 0.000002 6 6 0 0.735162 0.576765 -0.000001 7 1 0 1.178180 1.573574 -0.000002 8 6 0 1.516292 -0.510874 0.000000 9 1 0 1.131598 -1.521088 0.000002 10 1 0 2.594523 -0.447836 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8016665 5.8024181 4.5368960 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6295441786 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: "H:\TSLAB\exercise\1\butadiene opt.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) = 0.470247274815E-01 A.U. after 11 cycles NFock= 10 Conv=0.20D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004273818 0.004460213 0.000004113 2 1 0.000830809 -0.000441483 -0.000704280 3 1 0.000094569 -0.000558266 0.000759618 4 6 0.003560151 -0.001743325 -0.003263355 5 1 -0.000804775 -0.000188449 0.001700630 6 6 0.003591181 -0.001823190 -0.003184768 7 1 -0.001372236 0.001274160 0.000262301 8 6 -0.002033416 -0.001314623 0.005682959 9 1 -0.000397170 0.000709172 -0.000486780 10 1 0.000804706 -0.000374210 -0.000770439 ------------------------------------------------------------------- Cartesian Forces: Max 0.005682959 RMS 0.002166049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004785186 RMS 0.001488345 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -9.93D-04 DEPred=-1.04D-03 R= 9.54D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 8.4853D-01 3.2614D-01 Trust test= 9.54D-01 RLast= 1.09D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01529 0.01529 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.10580 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16512 0.22000 0.22529 Eigenvalues --- 0.33187 0.37104 0.37230 0.37230 0.37230 Eigenvalues --- 0.37268 0.38162 0.53930 0.63002 RFO step: Lambda=-2.09781143D-04 EMin= 2.36824117D-03 Quartic linear search produced a step of 0.00238. Iteration 1 RMS(Cart)= 0.00763970 RMS(Int)= 0.00004012 Iteration 2 RMS(Cart)= 0.00003704 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04104 -0.00002 0.00002 0.00109 0.00111 2.04215 R2 2.04276 -0.00053 0.00001 -0.00063 -0.00062 2.04214 R3 2.53049 -0.00479 0.00000 -0.00902 -0.00901 2.52147 R4 2.06135 0.00186 0.00006 0.00833 0.00838 2.06974 R5 2.77851 -0.00222 0.00003 -0.00658 -0.00655 2.77196 R6 2.06135 0.00186 0.00006 0.00833 0.00838 2.06974 R7 2.53049 -0.00479 0.00000 -0.00902 -0.00901 2.52147 R8 2.04276 -0.00053 0.00001 -0.00063 -0.00062 2.04214 R9 2.04104 -0.00002 0.00002 0.00109 0.00111 2.04215 A1 1.99304 -0.00133 -0.00010 -0.01443 -0.01453 1.97851 A2 2.13523 0.00106 0.00005 0.00983 0.00988 2.14511 A3 2.15491 0.00027 0.00005 0.00460 0.00465 2.15956 A4 2.10055 0.00049 -0.00003 0.00017 0.00015 2.10069 A5 2.19363 -0.00167 0.00009 -0.00271 -0.00262 2.19100 A6 1.98901 0.00119 -0.00006 0.00254 0.00248 1.99149 A7 1.98901 0.00119 -0.00006 0.00254 0.00248 1.99149 A8 2.19363 -0.00167 0.00009 -0.00271 -0.00262 2.19100 A9 2.10055 0.00049 -0.00003 0.00017 0.00015 2.10069 A10 2.15491 0.00027 0.00005 0.00460 0.00465 2.15956 A11 2.13523 0.00106 0.00005 0.00983 0.00988 2.14511 A12 1.99304 -0.00133 -0.00010 -0.01443 -0.01453 1.97851 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 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 0.004785 0.000450 NO RMS Force 0.001488 0.000300 NO Maximum Displacement 0.020244 0.001800 NO RMS Displacement 0.007652 0.001200 NO Predicted change in Energy=-1.049592D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.913852 -1.373437 -0.786780 2 1 0 -0.660576 -2.098069 -0.026131 3 1 0 -0.311954 -1.461606 -1.679955 4 6 0 -1.876798 -0.463375 -0.629006 5 1 0 -2.453817 -0.423512 0.301075 6 6 0 -2.267868 0.544654 -1.620274 7 1 0 -3.083391 1.199285 -1.294741 8 6 0 -1.718422 0.700450 -2.826180 9 1 0 -0.912555 0.086533 -3.202346 10 1 0 -2.040755 1.459522 -3.524563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080661 0.000000 3 H 1.080655 1.806034 0.000000 4 C 1.334306 2.124825 2.133002 0.000000 5 H 2.111228 2.475262 3.096724 1.095259 0.000000 6 C 2.491415 3.479751 2.802542 1.466858 2.159516 7 H 3.403502 4.283918 3.861295 2.159516 2.361454 8 C 3.017863 4.097685 2.822494 2.491415 3.403502 9 H 2.822494 3.863201 2.252805 2.802542 3.861295 10 H 4.097685 5.176908 3.863201 3.479751 4.283918 6 7 8 9 10 6 C 0.000000 7 H 1.095259 0.000000 8 C 1.334306 2.111228 0.000000 9 H 2.133002 3.096724 1.080655 0.000000 10 H 2.124825 2.475262 1.080661 1.806034 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 -1.508931 -0.509285 0.000000 2 1 0 -2.588454 -0.459706 0.000000 3 1 0 -1.126402 -1.519972 -0.000002 4 6 0 -0.733429 0.576518 0.000001 5 1 0 -1.180727 1.576276 0.000002 6 6 0 0.733429 0.576518 0.000000 7 1 0 1.180727 1.576276 -0.000003 8 6 0 1.508931 -0.509285 0.000000 9 1 0 1.126402 -1.519972 0.000002 10 1 0 2.588454 -0.459706 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8138156 5.8474319 4.5649541 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7023973960 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: "H:\TSLAB\exercise\1\butadiene opt.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) = 0.469255163993E-01 A.U. after 9 cycles NFock= 8 Conv=0.68D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000745012 -0.000658294 -0.000197783 2 1 0.000193955 -0.000051235 -0.000250087 3 1 0.000149297 -0.000192169 0.000059961 4 6 -0.000922081 0.000274141 0.001138461 5 1 0.000139562 -0.000160499 0.000024417 6 6 -0.001100814 0.000734699 0.000685498 7 1 0.000052126 0.000064921 -0.000197235 8 6 0.000469147 0.000052741 -0.000897013 9 1 0.000036062 0.000099739 -0.000227080 10 1 0.000237734 -0.000164044 -0.000139139 ------------------------------------------------------------------- Cartesian Forces: Max 0.001138461 RMS 0.000480307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001446253 RMS 0.000470664 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.92D-05 DEPred=-1.05D-04 R= 9.45D-01 TightC=F SS= 1.41D+00 RLast= 3.22D-02 DXNew= 8.4853D-01 9.6568D-02 Trust test= 9.45D-01 RLast= 3.22D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01528 0.01528 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.09766 0.16000 0.16000 Eigenvalues --- 0.16000 0.16017 0.16137 0.21727 0.22000 Eigenvalues --- 0.33854 0.36561 0.37230 0.37230 0.37230 Eigenvalues --- 0.37265 0.37399 0.53930 0.75437 RFO step: Lambda=-1.73101301D-05 EMin= 2.36824117D-03 Quartic linear search produced a step of -0.05344. Iteration 1 RMS(Cart)= 0.00436220 RMS(Int)= 0.00000737 Iteration 2 RMS(Cart)= 0.00001119 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04215 -0.00010 -0.00006 -0.00023 -0.00029 2.04187 R2 2.04214 0.00005 0.00003 0.00000 0.00003 2.04218 R3 2.52147 0.00145 0.00048 0.00130 0.00178 2.52325 R4 2.06974 -0.00006 -0.00045 0.00043 -0.00002 2.06972 R5 2.77196 0.00115 0.00035 0.00207 0.00242 2.77438 R6 2.06974 -0.00006 -0.00045 0.00043 -0.00002 2.06972 R7 2.52147 0.00145 0.00048 0.00130 0.00178 2.52325 R8 2.04214 0.00005 0.00003 0.00000 0.00003 2.04218 R9 2.04215 -0.00010 -0.00006 -0.00023 -0.00029 2.04187 A1 1.97851 -0.00038 0.00078 -0.00330 -0.00252 1.97599 A2 2.14511 0.00025 -0.00053 0.00224 0.00171 2.14682 A3 2.15956 0.00013 -0.00025 0.00106 0.00081 2.16038 A4 2.10069 0.00010 -0.00001 0.00041 0.00041 2.10110 A5 2.19100 -0.00062 0.00014 -0.00334 -0.00320 2.18780 A6 1.99149 0.00052 -0.00013 0.00293 0.00280 1.99429 A7 1.99149 0.00052 -0.00013 0.00293 0.00280 1.99429 A8 2.19100 -0.00062 0.00014 -0.00334 -0.00320 2.18780 A9 2.10069 0.00010 -0.00001 0.00041 0.00041 2.10110 A10 2.15956 0.00013 -0.00025 0.00106 0.00081 2.16038 A11 2.14511 0.00025 -0.00053 0.00224 0.00171 2.14682 A12 1.97851 -0.00038 0.00078 -0.00330 -0.00252 1.97599 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 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 0.001446 0.000450 NO RMS Force 0.000471 0.000300 NO Maximum Displacement 0.009335 0.001800 NO RMS Displacement 0.004367 0.001200 NO Predicted change in Energy=-8.962887D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.914351 -1.371914 -0.788436 2 1 0 -0.657352 -2.098446 -0.031071 3 1 0 -0.313728 -1.458104 -1.682683 4 6 0 -1.878776 -0.462744 -0.626637 5 1 0 -2.454169 -0.425238 0.304536 6 6 0 -2.270186 0.546165 -1.618770 7 1 0 -3.085572 1.202274 -1.295918 8 6 0 -1.717696 0.698813 -2.824729 9 1 0 -0.911810 0.083544 -3.198690 10 1 0 -2.036348 1.456094 -3.526503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080509 0.000000 3 H 1.080673 1.804422 0.000000 4 C 1.335247 2.126522 2.134327 0.000000 5 H 2.112302 2.478065 3.097957 1.095247 0.000000 6 C 2.491339 3.480803 2.801591 1.468138 2.162540 7 H 3.405611 4.288455 3.861389 2.162540 2.368316 8 C 3.013264 4.093106 2.815615 2.491339 3.405611 9 H 2.815615 3.854821 2.243359 2.801591 3.861389 10 H 4.093106 5.172468 3.854821 3.480803 4.288455 6 7 8 9 10 6 C 0.000000 7 H 1.095247 0.000000 8 C 1.335247 2.112302 0.000000 9 H 2.134327 3.097957 1.080673 0.000000 10 H 2.126522 2.478065 1.080509 1.804422 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 -1.506632 -0.510421 0.000000 2 1 0 -2.586234 -0.466158 0.000001 3 1 0 -1.121680 -1.520207 -0.000003 4 6 0 -0.734069 0.578629 0.000001 5 1 0 -1.184158 1.577121 0.000003 6 6 0 0.734069 0.578629 -0.000001 7 1 0 1.184158 1.577121 -0.000003 8 6 0 1.506632 -0.510421 0.000000 9 1 0 1.121680 -1.520207 0.000003 10 1 0 2.586234 -0.466158 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7243517 5.8590958 4.5677282 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.6961511529 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: "H:\TSLAB\exercise\1\butadiene opt.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) = 0.469150804668E-01 A.U. after 9 cycles NFock= 8 Conv=0.13D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000045062 0.000032362 0.000024289 2 1 0.000039664 0.000021924 -0.000104706 3 1 0.000049794 -0.000062924 0.000018059 4 6 -0.000204589 0.000014642 0.000328914 5 1 0.000179002 -0.000054510 -0.000218866 6 6 -0.000288635 0.000231361 0.000115832 7 1 0.000212437 -0.000140725 -0.000134099 8 6 -0.000035539 0.000007855 0.000048406 9 1 0.000013148 0.000031524 -0.000074822 10 1 0.000079780 -0.000081507 -0.000003006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000328914 RMS 0.000130798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000281985 RMS 0.000095070 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.04D-05 DEPred=-8.96D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 8.29D-03 DXNew= 8.4853D-01 2.4882D-02 Trust test= 1.16D+00 RLast= 8.29D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.01527 0.01527 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.09309 0.15210 0.16000 Eigenvalues --- 0.16000 0.16000 0.16065 0.18972 0.22000 Eigenvalues --- 0.33967 0.37118 0.37230 0.37230 0.37230 Eigenvalues --- 0.37259 0.39300 0.53930 0.78413 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-6.43584795D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19651 -0.19651 Iteration 1 RMS(Cart)= 0.00136515 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04187 -0.00008 -0.00006 -0.00021 -0.00027 2.04160 R2 2.04218 0.00002 0.00001 0.00004 0.00004 2.04222 R3 2.52325 0.00005 0.00035 -0.00024 0.00011 2.52336 R4 2.06972 -0.00028 0.00000 -0.00086 -0.00086 2.06886 R5 2.77438 0.00007 0.00048 -0.00007 0.00040 2.77478 R6 2.06972 -0.00028 0.00000 -0.00086 -0.00086 2.06886 R7 2.52325 0.00005 0.00035 -0.00024 0.00011 2.52336 R8 2.04218 0.00002 0.00001 0.00004 0.00004 2.04222 R9 2.04187 -0.00008 -0.00006 -0.00021 -0.00027 2.04160 A1 1.97599 -0.00011 -0.00050 -0.00052 -0.00102 1.97497 A2 2.14682 0.00006 0.00034 0.00023 0.00057 2.14739 A3 2.16038 0.00005 0.00016 0.00029 0.00045 2.16082 A4 2.10110 0.00001 0.00008 -0.00011 -0.00003 2.10107 A5 2.18780 -0.00015 -0.00063 -0.00037 -0.00100 2.18680 A6 1.99429 0.00013 0.00055 0.00048 0.00103 1.99532 A7 1.99429 0.00013 0.00055 0.00048 0.00103 1.99532 A8 2.18780 -0.00015 -0.00063 -0.00037 -0.00100 2.18680 A9 2.10110 0.00001 0.00008 -0.00011 -0.00003 2.10107 A10 2.16038 0.00005 0.00016 0.00029 0.00045 2.16082 A11 2.14682 0.00006 0.00034 0.00023 0.00057 2.14739 A12 1.97599 -0.00011 -0.00050 -0.00052 -0.00102 1.97497 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.000282 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.003141 0.001800 NO RMS Displacement 0.001365 0.001200 NO Predicted change in Energy=-7.383486D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.914707 -1.371212 -0.788983 2 1 0 -0.656545 -2.098283 -0.032733 3 1 0 -0.314368 -1.456948 -1.683492 4 6 0 -1.879422 -0.462480 -0.625956 5 1 0 -2.453980 -0.425855 0.305232 6 6 0 -2.270890 0.546575 -1.618233 7 1 0 -3.085889 1.202954 -1.296500 8 6 0 -1.717546 0.698214 -2.823995 9 1 0 -0.911643 0.082624 -3.197454 10 1 0 -2.034998 1.454854 -3.526787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080368 0.000000 3 H 1.080696 1.803719 0.000000 4 C 1.335307 2.126780 2.134652 0.000000 5 H 2.111957 2.478307 3.097759 1.094792 0.000000 6 C 2.490942 3.480689 2.801131 1.468351 2.163068 7 H 3.405573 4.289171 3.860850 2.163068 2.370206 8 C 3.011370 4.091121 2.813251 2.490942 3.405573 9 H 2.813251 3.851869 2.240335 2.801131 3.860850 10 H 4.091121 5.170429 3.851869 3.480689 4.289171 6 7 8 9 10 6 C 0.000000 7 H 1.094792 0.000000 8 C 1.335307 2.111957 0.000000 9 H 2.134652 3.097759 1.080696 0.000000 10 H 2.126780 2.478307 1.080368 1.803719 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 -1.505685 -0.510645 -0.000001 2 1 0 -2.585214 -0.468080 0.000001 3 1 0 -1.120168 -1.520239 -0.000004 4 6 0 -0.734175 0.579225 0.000001 5 1 0 -1.185103 1.576839 0.000004 6 6 0 0.734175 0.579225 -0.000001 7 1 0 1.185103 1.576839 -0.000004 8 6 0 1.505685 -0.510645 0.000001 9 1 0 1.120168 -1.520239 0.000004 10 1 0 2.585214 -0.468080 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7040083 5.8643774 4.5699472 Standard basis: VSTO-6G (5D, 7F) There are 22 symmetry adapted cartesian basis functions of A symmetry. There are 22 symmetry adapted basis functions of A symmetry. 22 basis functions, 132 primitive gaussians, 22 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 70.7005873020 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: "H:\TSLAB\exercise\1\butadiene opt.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) = 0.469142394856E-01 A.U. after 8 cycles NFock= 7 Conv=0.59D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034496 0.000027408 0.000014216 2 1 0.000009505 -0.000001210 -0.000014403 3 1 0.000018240 -0.000016572 -0.000004085 4 6 -0.000050117 0.000013883 0.000063597 5 1 0.000046512 0.000003223 -0.000085596 6 6 -0.000060864 0.000041434 0.000036439 7 1 0.000071933 -0.000062270 -0.000021178 8 6 -0.000024680 0.000002077 0.000039113 9 1 0.000011056 0.000001978 -0.000022313 10 1 0.000012910 -0.000009952 -0.000005791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085596 RMS 0.000035885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097107 RMS 0.000026586 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -8.41D-07 DEPred=-7.38D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 3.01D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00237 0.01526 0.01526 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.08808 0.15700 0.16000 Eigenvalues --- 0.16000 0.16000 0.16172 0.18630 0.22000 Eigenvalues --- 0.32357 0.37108 0.37230 0.37230 0.37230 Eigenvalues --- 0.37317 0.37587 0.53930 0.78548 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-4.26986211D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.27751 -0.32771 0.05020 Iteration 1 RMS(Cart)= 0.00010694 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04160 -0.00001 -0.00006 0.00003 -0.00003 2.04157 R2 2.04222 0.00001 0.00001 0.00004 0.00005 2.04227 R3 2.52336 -0.00001 -0.00006 0.00006 0.00000 2.52337 R4 2.06886 -0.00010 -0.00024 -0.00009 -0.00033 2.06853 R5 2.77478 -0.00004 -0.00001 -0.00006 -0.00007 2.77471 R6 2.06886 -0.00010 -0.00024 -0.00009 -0.00033 2.06853 R7 2.52336 -0.00001 -0.00006 0.00006 0.00000 2.52337 R8 2.04222 0.00001 0.00001 0.00004 0.00005 2.04227 R9 2.04160 -0.00001 -0.00006 0.00003 -0.00003 2.04157 A1 1.97497 -0.00002 -0.00016 -0.00012 -0.00027 1.97470 A2 2.14739 0.00001 0.00007 0.00004 0.00012 2.14751 A3 2.16082 0.00002 0.00008 0.00007 0.00016 2.16098 A4 2.10107 0.00001 -0.00003 0.00008 0.00005 2.10112 A5 2.18680 0.00000 -0.00012 0.00006 -0.00005 2.18675 A6 1.99532 -0.00001 0.00014 -0.00015 0.00000 1.99532 A7 1.99532 -0.00001 0.00014 -0.00015 0.00000 1.99532 A8 2.18680 0.00000 -0.00012 0.00006 -0.00005 2.18675 A9 2.10107 0.00001 -0.00003 0.00008 0.00005 2.10112 A10 2.16082 0.00002 0.00008 0.00007 0.00016 2.16098 A11 2.14739 0.00001 0.00007 0.00004 0.00012 2.14751 A12 1.97497 -0.00002 -0.00016 -0.00012 -0.00027 1.97470 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D7 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.000097 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000243 0.001800 YES RMS Displacement 0.000107 0.001200 YES Predicted change in Energy=-4.173048D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0804 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0807 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3353 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0948 -DE/DX = -0.0001 ! ! R5 R(4,6) 1.4684 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0948 -DE/DX = -0.0001 ! ! R7 R(6,8) 1.3353 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0807 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0804 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.1575 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.0364 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.8061 -DE/DX = 0.0 ! ! A4 A(1,4,5) 120.3824 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.2943 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3233 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.3233 -DE/DX = 0.0 ! ! A8 A(4,6,8) 125.2943 -DE/DX = 0.0 ! ! A9 A(7,6,8) 120.3824 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.8061 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.0364 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.1575 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -180.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 180.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 0.0 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 179.9997 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -0.0003 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -0.0003 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 179.9997 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 0.0 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) -180.0 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 180.0 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.914707 -1.371212 -0.788983 2 1 0 -0.656545 -2.098283 -0.032733 3 1 0 -0.314368 -1.456948 -1.683492 4 6 0 -1.879422 -0.462480 -0.625956 5 1 0 -2.453980 -0.425855 0.305232 6 6 0 -2.270890 0.546575 -1.618233 7 1 0 -3.085889 1.202954 -1.296500 8 6 0 -1.717546 0.698214 -2.823995 9 1 0 -0.911643 0.082624 -3.197454 10 1 0 -2.034998 1.454854 -3.526787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080368 0.000000 3 H 1.080696 1.803719 0.000000 4 C 1.335307 2.126780 2.134652 0.000000 5 H 2.111957 2.478307 3.097759 1.094792 0.000000 6 C 2.490942 3.480689 2.801131 1.468351 2.163068 7 H 3.405573 4.289171 3.860850 2.163068 2.370206 8 C 3.011370 4.091121 2.813251 2.490942 3.405573 9 H 2.813251 3.851869 2.240335 2.801131 3.860850 10 H 4.091121 5.170429 3.851869 3.480689 4.289171 6 7 8 9 10 6 C 0.000000 7 H 1.094792 0.000000 8 C 1.335307 2.111957 0.000000 9 H 2.134652 3.097759 1.080696 0.000000 10 H 2.126780 2.478307 1.080368 1.803719 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 -1.505685 -0.510645 -0.000001 2 1 0 -2.585214 -0.468080 0.000001 3 1 0 -1.120168 -1.520239 -0.000004 4 6 0 -0.734175 0.579225 0.000001 5 1 0 -1.185103 1.576839 0.000004 6 6 0 0.734175 0.579225 -0.000001 7 1 0 1.185103 1.576839 -0.000004 8 6 0 1.505685 -0.510645 0.000001 9 1 0 1.120168 -1.520239 0.000004 10 1 0 2.585214 -0.468080 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7040083 5.8643774 4.5699472 ********************************************************************** 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 -- -1.03443 -0.94036 -0.80963 -0.67666 -0.62061 Alpha occ. eigenvalues -- -0.55078 -0.52090 -0.45601 -0.43939 -0.43741 Alpha occ. eigenvalues -- -0.35168 Alpha virt. eigenvalues -- 0.01103 0.07396 0.16137 0.18987 0.21339 Alpha virt. eigenvalues -- 0.21557 0.21592 0.23005 0.23271 0.23402 Alpha virt. eigenvalues -- 0.24473 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03443 -0.94036 -0.80963 -0.67666 -0.62061 1 1 C 1S 0.37194 0.47545 0.36561 -0.23637 -0.05422 2 1PX 0.11231 0.02031 -0.09068 0.13514 0.36357 3 1PY 0.10744 0.10579 -0.14002 0.32955 -0.13869 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.12404 0.21220 0.21788 -0.19465 -0.26267 6 3 H 1S 0.15112 0.16815 0.23396 -0.26254 0.14142 7 4 C 1S 0.50457 0.32705 -0.29127 0.30670 0.01055 8 1PX 0.05708 -0.22296 -0.22201 -0.16550 0.30703 9 1PY -0.09629 -0.10782 -0.24409 0.13906 -0.30637 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.17933 0.14402 -0.20638 0.26393 -0.26154 12 6 C 1S 0.50457 -0.32705 -0.29127 -0.30670 0.01055 13 1PX -0.05708 -0.22296 0.22201 -0.16550 -0.30703 14 1PY -0.09629 0.10782 -0.24409 -0.13906 -0.30637 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.17933 -0.14402 -0.20638 -0.26393 -0.26154 17 8 C 1S 0.37194 -0.47545 0.36561 0.23637 -0.05422 18 1PX -0.11231 0.02031 0.09068 0.13514 -0.36357 19 1PY 0.10744 -0.10579 -0.14002 -0.32955 -0.13869 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.15112 -0.16815 0.23396 0.26254 0.14142 22 10 H 1S 0.12404 -0.21220 0.21788 0.19465 -0.26267 6 7 8 9 10 O O O O O Eigenvalues -- -0.55078 -0.52090 -0.45601 -0.43939 -0.43741 1 1 C 1S -0.01543 0.04072 0.03631 -0.00189 0.00000 2 1PX 0.11875 0.49605 -0.11054 -0.32813 0.00000 3 1PY 0.44648 -0.03489 0.39248 0.12051 0.00000 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.43716 5 2 H 1S -0.08498 -0.33756 0.11951 0.27502 0.00000 6 3 H 1S -0.28163 0.15363 -0.28817 -0.20858 0.00000 7 4 C 1S 0.01049 0.04943 -0.08355 0.05111 0.00000 8 1PX -0.29680 0.01394 -0.00451 0.42190 0.00000 9 1PY -0.31293 -0.28805 -0.35727 -0.14983 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.55578 11 5 H 1S -0.11685 -0.16703 -0.31695 -0.23579 0.00000 12 6 C 1S 0.01049 -0.04943 0.08355 0.05111 0.00000 13 1PX 0.29680 0.01394 -0.00451 -0.42190 0.00000 14 1PY -0.31293 0.28805 0.35727 -0.14983 0.00000 15 1PZ 0.00000 0.00000 -0.00001 0.00000 0.55578 16 7 H 1S -0.11685 0.16703 0.31695 -0.23579 0.00000 17 8 C 1S -0.01543 -0.04072 -0.03631 -0.00189 0.00000 18 1PX -0.11875 0.49605 -0.11054 0.32813 0.00000 19 1PY 0.44648 0.03489 -0.39248 0.12051 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.43716 21 9 H 1S -0.28163 -0.15363 0.28817 -0.20858 0.00000 22 10 H 1S -0.08498 0.33756 -0.11951 0.27502 0.00000 11 12 13 14 15 O V V V V Eigenvalues -- -0.35168 0.01103 0.07396 0.16137 0.18987 1 1 C 1S 0.00000 0.00000 0.00000 -0.01008 0.09272 2 1PX 0.00000 0.00000 0.00000 0.14126 0.02299 3 1PY 0.00000 0.00000 0.00000 -0.00649 0.32176 4 1PZ 0.56535 0.55578 -0.42472 0.00000 0.00000 5 2 H 1S 0.00000 0.00000 0.00000 0.22256 -0.08029 6 3 H 1S 0.00000 0.00000 0.00000 -0.09286 0.24176 7 4 C 1S 0.00000 0.00000 0.00000 0.27643 0.02242 8 1PX 0.00000 0.00000 0.00000 0.58436 0.01537 9 1PY 0.00000 0.00000 0.00000 -0.02499 0.40276 10 1PZ 0.42472 -0.43716 0.56535 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.05688 -0.39937 12 6 C 1S 0.00000 0.00000 0.00000 -0.27643 0.02242 13 1PX 0.00000 0.00000 0.00000 0.58436 -0.01537 14 1PY 0.00000 0.00000 0.00000 0.02499 0.40276 15 1PZ -0.42472 -0.43716 -0.56535 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 -0.05688 -0.39937 17 8 C 1S 0.00000 0.00000 0.00000 0.01008 0.09272 18 1PX 0.00000 0.00000 0.00000 0.14126 -0.02299 19 1PY 0.00000 0.00000 0.00000 0.00649 0.32176 20 1PZ -0.56535 0.55578 0.42472 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.09286 0.24176 22 10 H 1S 0.00000 0.00000 0.00000 -0.22256 -0.08029 16 17 18 19 20 V V V V V Eigenvalues -- 0.21339 0.21557 0.21592 0.23005 0.23271 1 1 C 1S 0.13020 0.16655 0.11838 0.42466 -0.19101 2 1PX 0.16608 0.16580 0.44910 -0.05160 0.37584 3 1PY -0.08609 0.42976 0.08762 -0.17573 -0.07586 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.06455 -0.00020 0.33822 -0.32304 0.46042 6 3 H 1S -0.26033 0.21392 -0.18221 -0.39278 -0.05621 7 4 C 1S -0.34827 -0.29947 -0.25766 -0.01752 -0.04058 8 1PX 0.00632 0.15502 0.16027 0.03833 -0.23903 9 1PY -0.22196 0.31662 0.16308 0.14133 0.13288 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.45334 0.01870 0.10181 -0.07577 -0.15786 12 6 C 1S 0.34827 0.29947 -0.25766 -0.01752 0.04058 13 1PX 0.00632 0.15502 -0.16027 -0.03833 -0.23903 14 1PY 0.22196 -0.31662 0.16308 0.14133 -0.13288 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S -0.45334 -0.01870 0.10181 -0.07577 0.15786 17 8 C 1S -0.13020 -0.16655 0.11838 0.42466 0.19101 18 1PX 0.16608 0.16580 -0.44910 0.05160 0.37584 19 1PY 0.08609 -0.42976 0.08762 -0.17573 0.07586 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.26033 -0.21392 -0.18221 -0.39278 0.05621 22 10 H 1S -0.06455 0.00020 0.33822 -0.32304 -0.46042 21 22 V V Eigenvalues -- 0.23402 0.24473 1 1 C 1S 0.14785 -0.36582 2 1PX -0.14257 -0.08222 3 1PY 0.30604 0.16446 4 1PZ 0.00000 0.00000 5 2 H 1S -0.24514 0.15220 6 3 H 1S 0.18354 0.41333 7 4 C 1S -0.30091 -0.02263 8 1PX 0.24436 -0.00021 9 1PY -0.09016 -0.30104 10 1PZ 0.00000 0.00000 11 5 H 1S 0.33465 0.21732 12 6 C 1S -0.30091 0.02263 13 1PX -0.24436 -0.00021 14 1PY -0.09016 0.30104 15 1PZ 0.00000 0.00000 16 7 H 1S 0.33465 -0.21732 17 8 C 1S 0.14785 0.36582 18 1PX 0.14257 -0.08222 19 1PY 0.30604 -0.16446 20 1PZ 0.00000 0.00000 21 9 H 1S 0.18354 -0.41333 22 10 H 1S -0.24514 -0.15220 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12018 2 1PX -0.03682 1.10351 3 1PY -0.05118 -0.05238 1.07861 4 1PZ 0.00000 0.00000 0.00000 1.02144 5 2 H 1S 0.55666 -0.80863 0.06287 0.00000 0.85173 6 3 H 1S 0.55322 0.31633 -0.74841 0.00000 -0.00074 7 4 C 1S 0.32466 0.30647 0.41106 0.00000 -0.01490 8 1PX -0.27858 -0.10998 -0.33484 0.00000 -0.00206 9 1PY -0.42433 -0.34971 -0.37441 0.00000 0.01065 10 1PZ 0.00000 0.00000 0.00000 0.96615 0.00000 11 5 H 1S -0.00909 -0.00393 -0.02501 0.00000 -0.02250 12 6 C 1S -0.00325 -0.02089 0.00643 0.00000 0.05298 13 1PX 0.01264 0.03207 0.01330 0.00000 -0.07932 14 1PY 0.01100 -0.00253 0.00860 0.00000 -0.00771 15 1PZ 0.00000 0.00000 0.00000 0.00570 0.00000 16 7 H 1S 0.03979 0.03298 0.04040 0.00000 -0.01326 17 8 C 1S -0.01940 -0.01241 0.00787 0.00000 0.00667 18 1PX 0.01241 0.00432 -0.00364 0.00000 -0.00198 19 1PY 0.00787 0.00364 -0.02159 0.00000 -0.00507 20 1PZ 0.00000 0.00000 0.00000 -0.25702 0.00000 21 9 H 1S 0.00204 0.01234 0.00034 0.00000 -0.00268 22 10 H 1S 0.00667 0.00198 -0.00507 0.00000 0.00713 6 7 8 9 10 6 3 H 1S 0.84848 7 4 C 1S 0.00425 1.10542 8 1PX 0.01018 -0.01492 0.98043 9 1PY 0.01692 0.06267 -0.03418 1.04933 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.97856 11 5 H 1S 0.08904 0.56166 -0.33148 0.73531 0.00000 12 6 C 1S -0.02032 0.26362 0.47552 -0.02934 0.00000 13 1PX 0.02741 -0.47552 -0.67116 0.02866 0.00000 14 1PY 0.00067 -0.02934 -0.02866 0.08301 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.25702 16 7 H 1S 0.00664 -0.02344 -0.02472 0.00522 0.00000 17 8 C 1S 0.00204 -0.00325 -0.01264 0.01100 0.00000 18 1PX -0.01234 0.02089 0.03207 0.00253 0.00000 19 1PY 0.00034 0.00643 -0.01330 0.00860 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00570 21 9 H 1S 0.03309 -0.02032 -0.02741 0.00067 0.00000 22 10 H 1S -0.00268 0.05298 0.07932 -0.00771 0.00000 11 12 13 14 15 11 5 H 1S 0.86232 12 6 C 1S -0.02344 1.10542 13 1PX 0.02472 0.01492 0.98043 14 1PY 0.00522 0.06267 0.03418 1.04933 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97856 16 7 H 1S -0.01269 0.56166 0.33148 0.73531 0.00000 17 8 C 1S 0.03979 0.32466 0.27858 -0.42433 0.00000 18 1PX -0.03298 -0.30647 -0.10998 0.34971 0.00000 19 1PY 0.04040 0.41106 0.33484 -0.37441 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.96615 21 9 H 1S 0.00664 0.00425 -0.01018 0.01692 0.00000 22 10 H 1S -0.01326 -0.01490 0.00206 0.01065 0.00000 16 17 18 19 20 16 7 H 1S 0.86232 17 8 C 1S -0.00909 1.12018 18 1PX 0.00393 0.03682 1.10351 19 1PY -0.02501 -0.05118 0.05238 1.07861 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.02144 21 9 H 1S 0.08904 0.55322 -0.31633 -0.74841 0.00000 22 10 H 1S -0.02250 0.55666 0.80863 0.06287 0.00000 21 22 21 9 H 1S 0.84848 22 10 H 1S -0.00074 0.85173 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12018 2 1PX 0.00000 1.10351 3 1PY 0.00000 0.00000 1.07861 4 1PZ 0.00000 0.00000 0.00000 1.02144 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85173 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 0.84848 7 4 C 1S 0.00000 1.10542 8 1PX 0.00000 0.00000 0.98043 9 1PY 0.00000 0.00000 0.00000 1.04933 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.97856 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 0.86232 12 6 C 1S 0.00000 1.10542 13 1PX 0.00000 0.00000 0.98043 14 1PY 0.00000 0.00000 0.00000 1.04933 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97856 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 0.86232 17 8 C 1S 0.00000 1.12018 18 1PX 0.00000 0.00000 1.10351 19 1PY 0.00000 0.00000 0.00000 1.07861 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.02144 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 0.85173 Gross orbital populations: 1 1 1 C 1S 1.12018 2 1PX 1.10351 3 1PY 1.07861 4 1PZ 1.02144 5 2 H 1S 0.85173 6 3 H 1S 0.84848 7 4 C 1S 1.10542 8 1PX 0.98043 9 1PY 1.04933 10 1PZ 0.97856 11 5 H 1S 0.86232 12 6 C 1S 1.10542 13 1PX 0.98043 14 1PY 1.04933 15 1PZ 0.97856 16 7 H 1S 0.86232 17 8 C 1S 1.12018 18 1PX 1.10351 19 1PY 1.07861 20 1PZ 1.02144 21 9 H 1S 0.84848 22 10 H 1S 0.85173 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323740 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.851730 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.848475 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.113730 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862325 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.113730 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 0.862325 0.000000 0.000000 0.000000 8 C 0.000000 4.323740 0.000000 0.000000 9 H 0.000000 0.000000 0.848475 0.000000 10 H 0.000000 0.000000 0.000000 0.851730 Mulliken charges: 1 1 C -0.323740 2 H 0.148270 3 H 0.151525 4 C -0.113730 5 H 0.137675 6 C -0.113730 7 H 0.137675 8 C -0.323740 9 H 0.151525 10 H 0.148270 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023946 4 C 0.023946 6 C 0.023946 8 C -0.023946 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0732 Z= 0.0000 Tot= 0.0732 N-N= 7.070058730204D+01 E-N=-1.145166582005D+02 KE=-1.311494736668D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034433 -1.014434 2 O -0.940362 -0.918025 3 O -0.809634 -0.795560 4 O -0.676662 -0.666207 5 O -0.620607 -0.584028 6 O -0.550785 -0.482112 7 O -0.520898 -0.489662 8 O -0.456013 -0.443482 9 O -0.439392 -0.426621 10 O -0.437407 -0.402448 11 O -0.351677 -0.334895 12 V 0.011033 -0.246705 13 V 0.073961 -0.204910 14 V 0.161368 -0.165058 15 V 0.189868 -0.192092 16 V 0.213389 -0.227184 17 V 0.215571 -0.130116 18 V 0.215923 -0.165454 19 V 0.230048 -0.221607 20 V 0.232714 -0.178880 21 V 0.234021 -0.179247 22 V 0.244735 -0.191821 Total kinetic energy from orbitals=-1.311494736668D+01 1|1| IMPERIAL COLLEGE-CHWS-293|FOpt|RPM6|ZDO|C4H6|HA3915|18-Feb-2018|0 ||# opt=noeigen freq pm6 geom=connectivity gfprint integral=grid=ultra fine pop=full||Title Card Required||0,1|C,-0.9147074826,-1.371211573,- 0.7889831604|H,-0.65654523,-2.098283312,-0.0327327873|H,-0.3143682955, -1.456947783,-1.6834916436|C,-1.8794219609,-0.4624802453,-0.6259561486 |H,-2.4539795414,-0.4258553448,0.3052322822|C,-2.2708896753,0.54657487 44,-1.6182334915|H,-3.0858885628,1.2029543506,-1.2964999266|C,-1.71754 6354,0.6982144344,-2.8239951055|H,-0.9116432047,0.082624031,-3.1974543 845|H,-2.0349975467,1.4548544039,-3.5267869565||Version=EM64W-G09RevD. 01|State=1-A|HF=0.0469142|RMSD=5.941e-009|RMSF=3.588e-005|Dipole=-0.02 00523,0.0100002,0.0180802|PG=C01 [X(C4H6)]||@ TOM, TOM, THE BURGLAR'S SON STOLE A MACHINE AND AWAY HE RUN THE JOB WAS NEAT, BUT TOM GOT BEAT BY THE TIME HE GOT HOME IT WAS OBSOLETE. Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Feb 18 18:44:18 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\TSLAB\exercise\1\butadiene opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9147074826,-1.371211573,-0.7889831604 H,0,-0.65654523,-2.098283312,-0.0327327873 H,0,-0.3143682955,-1.456947783,-1.6834916436 C,0,-1.8794219609,-0.4624802453,-0.6259561486 H,0,-2.4539795414,-0.4258553448,0.3052322822 C,0,-2.2708896753,0.5465748744,-1.6182334915 H,0,-3.0858885628,1.2029543506,-1.2964999266 C,0,-1.717546354,0.6982144344,-2.8239951055 H,0,-0.9116432047,0.082624031,-3.1974543845 H,0,-2.0349975467,1.4548544039,-3.5267869565 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0804 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0807 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3353 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0948 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.4684 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0948 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.3353 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0807 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0804 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.1575 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.0364 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.8061 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 120.3824 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 125.2943 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 114.3233 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 114.3233 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 125.2943 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 120.3824 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 123.8061 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 123.0364 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 113.1575 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -180.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 179.9997 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) -0.0003 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) -0.0003 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) 179.9997 calculate D2E/DX2 analytically ! ! D9 D(4,6,8,9) 0.0 calculate D2E/DX2 analytically ! ! D10 D(4,6,8,10) 180.0 calculate D2E/DX2 analytically ! ! D11 D(7,6,8,9) -180.0 calculate D2E/DX2 analytically ! ! D12 D(7,6,8,10) 0.0 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 -0.914707 -1.371212 -0.788983 2 1 0 -0.656545 -2.098283 -0.032733 3 1 0 -0.314368 -1.456948 -1.683492 4 6 0 -1.879422 -0.462480 -0.625956 5 1 0 -2.453980 -0.425855 0.305232 6 6 0 -2.270890 0.546575 -1.618233 7 1 0 -3.085889 1.202954 -1.296500 8 6 0 -1.717546 0.698214 -2.823995 9 1 0 -0.911643 0.082624 -3.197454 10 1 0 -2.034998 1.454854 -3.526787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080368 0.000000 3 H 1.080696 1.803719 0.000000 4 C 1.335307 2.126780 2.134652 0.000000 5 H 2.111957 2.478307 3.097759 1.094792 0.000000 6 C 2.490942 3.480689 2.801131 1.468351 2.163068 7 H 3.405573 4.289171 3.860850 2.163068 2.370206 8 C 3.011370 4.091121 2.813251 2.490942 3.405573 9 H 2.813251 3.851869 2.240335 2.801131 3.860850 10 H 4.091121 5.170429 3.851869 3.480689 4.289171 6 7 8 9 10 6 C 0.000000 7 H 1.094792 0.000000 8 C 1.335307 2.111957 0.000000 9 H 2.134652 3.097759 1.080696 0.000000 10 H 2.126780 2.478307 1.080368 1.803719 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 -1.505685 -0.510645 -0.000001 2 1 0 -2.585214 -0.468080 0.000001 3 1 0 -1.120168 -1.520239 -0.000004 4 6 0 -0.734175 0.579225 0.000001 5 1 0 -1.185103 1.576839 0.000004 6 6 0 0.734175 0.579225 -0.000001 7 1 0 1.185103 1.576839 -0.000004 8 6 0 1.505685 -0.510645 0.000001 9 1 0 1.120168 -1.520239 0.000004 10 1 0 2.585214 -0.468080 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7040083 5.8643774 4.5699472 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.845332071798 -0.964979626150 -0.000001387092 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 -4.885347117540 -0.884542570574 0.000001039378 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 -2.116810000281 -2.872835462870 -0.000006966835 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 -1.387390265365 1.094576901153 0.000001852052 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 -2.239520033570 2.979794384062 0.000007071846 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 1.387390265748 1.094576901335 -0.000001568897 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 2.239520033827 2.979794384195 -0.000007928219 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 2.845332071630 -0.964979626356 0.000001425141 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 2.116809998954 -2.872835462729 0.000006984291 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 4.885347117320 -0.884542571975 -0.000002127686 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 70.7005873020 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: "H:\TSLAB\exercise\1\butadiene opt.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) = 0.469142394858E-01 A.U. after 2 cycles NFock= 1 Conv=0.64D-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=9.27D-04 Max=3.80D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.46D-05 Max=2.93D-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=3.25D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 32.80 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 -- -1.03443 -0.94036 -0.80963 -0.67666 -0.62061 Alpha occ. eigenvalues -- -0.55078 -0.52090 -0.45601 -0.43939 -0.43741 Alpha occ. eigenvalues -- -0.35168 Alpha virt. eigenvalues -- 0.01103 0.07396 0.16137 0.18987 0.21339 Alpha virt. eigenvalues -- 0.21557 0.21592 0.23005 0.23271 0.23402 Alpha virt. eigenvalues -- 0.24473 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03443 -0.94036 -0.80963 -0.67666 -0.62061 1 1 C 1S 0.37194 0.47545 0.36561 -0.23637 -0.05422 2 1PX 0.11231 0.02031 -0.09068 0.13514 0.36357 3 1PY 0.10744 0.10579 -0.14002 0.32955 -0.13869 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.12404 0.21220 0.21788 -0.19465 -0.26267 6 3 H 1S 0.15112 0.16815 0.23396 -0.26254 0.14142 7 4 C 1S 0.50457 0.32705 -0.29127 0.30670 0.01055 8 1PX 0.05708 -0.22296 -0.22201 -0.16550 0.30703 9 1PY -0.09629 -0.10782 -0.24409 0.13906 -0.30637 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.17933 0.14402 -0.20638 0.26393 -0.26154 12 6 C 1S 0.50457 -0.32705 -0.29127 -0.30670 0.01055 13 1PX -0.05708 -0.22296 0.22201 -0.16550 -0.30703 14 1PY -0.09629 0.10782 -0.24409 -0.13906 -0.30637 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.17933 -0.14402 -0.20638 -0.26393 -0.26154 17 8 C 1S 0.37194 -0.47545 0.36561 0.23637 -0.05422 18 1PX -0.11231 0.02031 0.09068 0.13514 -0.36357 19 1PY 0.10744 -0.10579 -0.14002 -0.32955 -0.13869 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.15112 -0.16815 0.23396 0.26254 0.14142 22 10 H 1S 0.12404 -0.21220 0.21788 0.19465 -0.26267 6 7 8 9 10 O O O O O Eigenvalues -- -0.55078 -0.52090 -0.45601 -0.43939 -0.43741 1 1 C 1S -0.01543 0.04072 0.03631 -0.00189 0.00000 2 1PX 0.11875 0.49605 -0.11054 -0.32813 0.00000 3 1PY 0.44648 -0.03489 0.39248 0.12051 0.00000 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.43716 5 2 H 1S -0.08498 -0.33756 0.11951 0.27502 0.00000 6 3 H 1S -0.28163 0.15363 -0.28817 -0.20858 0.00000 7 4 C 1S 0.01049 0.04943 -0.08355 0.05111 0.00000 8 1PX -0.29680 0.01394 -0.00451 0.42190 0.00000 9 1PY -0.31293 -0.28805 -0.35727 -0.14983 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.55578 11 5 H 1S -0.11685 -0.16703 -0.31695 -0.23579 0.00000 12 6 C 1S 0.01049 -0.04943 0.08355 0.05111 0.00000 13 1PX 0.29680 0.01394 -0.00451 -0.42190 0.00000 14 1PY -0.31293 0.28805 0.35727 -0.14983 0.00000 15 1PZ 0.00000 0.00000 -0.00001 0.00000 0.55578 16 7 H 1S -0.11685 0.16703 0.31695 -0.23579 0.00000 17 8 C 1S -0.01543 -0.04072 -0.03631 -0.00189 0.00000 18 1PX -0.11875 0.49605 -0.11054 0.32813 0.00000 19 1PY 0.44648 0.03489 -0.39248 0.12051 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.43716 21 9 H 1S -0.28163 -0.15363 0.28817 -0.20858 0.00000 22 10 H 1S -0.08498 0.33756 -0.11951 0.27502 0.00000 11 12 13 14 15 O V V V V Eigenvalues -- -0.35168 0.01103 0.07396 0.16137 0.18987 1 1 C 1S 0.00000 0.00000 0.00000 -0.01008 0.09272 2 1PX 0.00000 0.00000 0.00000 0.14126 0.02299 3 1PY 0.00000 0.00000 0.00000 -0.00649 0.32176 4 1PZ 0.56535 0.55578 -0.42472 0.00000 0.00000 5 2 H 1S 0.00000 0.00000 0.00000 0.22256 -0.08029 6 3 H 1S 0.00000 0.00000 0.00000 -0.09286 0.24176 7 4 C 1S 0.00000 0.00000 0.00000 0.27643 0.02242 8 1PX 0.00000 0.00000 0.00000 0.58436 0.01537 9 1PY 0.00000 0.00000 0.00000 -0.02499 0.40276 10 1PZ 0.42472 -0.43716 0.56535 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.05688 -0.39937 12 6 C 1S 0.00000 0.00000 0.00000 -0.27643 0.02242 13 1PX 0.00000 0.00000 0.00000 0.58436 -0.01537 14 1PY 0.00000 0.00000 0.00000 0.02499 0.40276 15 1PZ -0.42472 -0.43716 -0.56535 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 -0.05688 -0.39937 17 8 C 1S 0.00000 0.00000 0.00000 0.01008 0.09272 18 1PX 0.00000 0.00000 0.00000 0.14126 -0.02299 19 1PY 0.00000 0.00000 0.00000 0.00649 0.32176 20 1PZ -0.56535 0.55578 0.42472 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.09286 0.24176 22 10 H 1S 0.00000 0.00000 0.00000 -0.22256 -0.08029 16 17 18 19 20 V V V V V Eigenvalues -- 0.21339 0.21557 0.21592 0.23005 0.23271 1 1 C 1S 0.13020 0.16655 0.11838 0.42466 -0.19101 2 1PX 0.16609 0.16580 0.44910 -0.05160 0.37584 3 1PY -0.08609 0.42976 0.08762 -0.17573 -0.07586 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.06455 -0.00020 0.33822 -0.32304 0.46042 6 3 H 1S -0.26033 0.21392 -0.18221 -0.39278 -0.05621 7 4 C 1S -0.34827 -0.29947 -0.25766 -0.01752 -0.04058 8 1PX 0.00632 0.15502 0.16027 0.03833 -0.23903 9 1PY -0.22196 0.31662 0.16308 0.14133 0.13288 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.45334 0.01870 0.10181 -0.07577 -0.15786 12 6 C 1S 0.34827 0.29947 -0.25766 -0.01752 0.04058 13 1PX 0.00632 0.15502 -0.16027 -0.03833 -0.23903 14 1PY 0.22196 -0.31662 0.16308 0.14133 -0.13288 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S -0.45334 -0.01870 0.10181 -0.07577 0.15786 17 8 C 1S -0.13020 -0.16655 0.11838 0.42466 0.19101 18 1PX 0.16608 0.16580 -0.44910 0.05160 0.37584 19 1PY 0.08609 -0.42976 0.08762 -0.17573 0.07586 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.26033 -0.21392 -0.18221 -0.39278 0.05621 22 10 H 1S -0.06455 0.00020 0.33822 -0.32304 -0.46042 21 22 V V Eigenvalues -- 0.23402 0.24473 1 1 C 1S 0.14785 -0.36582 2 1PX -0.14257 -0.08222 3 1PY 0.30604 0.16446 4 1PZ 0.00000 0.00000 5 2 H 1S -0.24514 0.15220 6 3 H 1S 0.18354 0.41333 7 4 C 1S -0.30091 -0.02263 8 1PX 0.24436 -0.00021 9 1PY -0.09016 -0.30104 10 1PZ 0.00000 0.00000 11 5 H 1S 0.33465 0.21732 12 6 C 1S -0.30091 0.02263 13 1PX -0.24436 -0.00021 14 1PY -0.09016 0.30104 15 1PZ 0.00000 0.00000 16 7 H 1S 0.33465 -0.21732 17 8 C 1S 0.14785 0.36582 18 1PX 0.14257 -0.08222 19 1PY 0.30604 -0.16446 20 1PZ 0.00000 0.00000 21 9 H 1S 0.18354 -0.41333 22 10 H 1S -0.24514 -0.15220 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12018 2 1PX -0.03682 1.10351 3 1PY -0.05118 -0.05238 1.07861 4 1PZ 0.00000 0.00000 0.00000 1.02144 5 2 H 1S 0.55666 -0.80863 0.06287 0.00000 0.85173 6 3 H 1S 0.55322 0.31633 -0.74841 0.00000 -0.00074 7 4 C 1S 0.32466 0.30647 0.41106 0.00000 -0.01490 8 1PX -0.27858 -0.10998 -0.33484 0.00000 -0.00206 9 1PY -0.42433 -0.34971 -0.37441 0.00000 0.01065 10 1PZ 0.00000 0.00000 0.00000 0.96615 0.00000 11 5 H 1S -0.00909 -0.00393 -0.02501 0.00000 -0.02250 12 6 C 1S -0.00325 -0.02089 0.00643 0.00000 0.05298 13 1PX 0.01264 0.03207 0.01330 0.00000 -0.07932 14 1PY 0.01100 -0.00253 0.00860 0.00000 -0.00771 15 1PZ 0.00000 0.00000 0.00000 0.00570 0.00000 16 7 H 1S 0.03979 0.03298 0.04040 0.00000 -0.01326 17 8 C 1S -0.01940 -0.01241 0.00787 0.00000 0.00667 18 1PX 0.01241 0.00432 -0.00364 0.00000 -0.00198 19 1PY 0.00787 0.00364 -0.02159 0.00000 -0.00507 20 1PZ 0.00000 0.00000 0.00000 -0.25702 0.00000 21 9 H 1S 0.00204 0.01234 0.00034 0.00000 -0.00268 22 10 H 1S 0.00667 0.00198 -0.00507 0.00000 0.00713 6 7 8 9 10 6 3 H 1S 0.84848 7 4 C 1S 0.00425 1.10542 8 1PX 0.01018 -0.01492 0.98043 9 1PY 0.01692 0.06267 -0.03418 1.04933 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.97856 11 5 H 1S 0.08904 0.56166 -0.33148 0.73531 0.00000 12 6 C 1S -0.02032 0.26362 0.47552 -0.02934 0.00000 13 1PX 0.02741 -0.47552 -0.67116 0.02866 0.00000 14 1PY 0.00067 -0.02934 -0.02866 0.08301 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.25702 16 7 H 1S 0.00664 -0.02344 -0.02472 0.00522 0.00000 17 8 C 1S 0.00204 -0.00325 -0.01264 0.01100 0.00000 18 1PX -0.01234 0.02089 0.03207 0.00253 0.00000 19 1PY 0.00034 0.00643 -0.01330 0.00860 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00570 21 9 H 1S 0.03309 -0.02032 -0.02741 0.00067 0.00000 22 10 H 1S -0.00268 0.05298 0.07932 -0.00771 0.00000 11 12 13 14 15 11 5 H 1S 0.86232 12 6 C 1S -0.02344 1.10542 13 1PX 0.02472 0.01492 0.98043 14 1PY 0.00522 0.06267 0.03418 1.04933 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97856 16 7 H 1S -0.01269 0.56166 0.33148 0.73531 0.00000 17 8 C 1S 0.03979 0.32466 0.27858 -0.42433 0.00000 18 1PX -0.03298 -0.30647 -0.10998 0.34971 0.00000 19 1PY 0.04040 0.41106 0.33484 -0.37441 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.96615 21 9 H 1S 0.00664 0.00425 -0.01018 0.01692 0.00000 22 10 H 1S -0.01326 -0.01490 0.00206 0.01065 0.00000 16 17 18 19 20 16 7 H 1S 0.86232 17 8 C 1S -0.00909 1.12018 18 1PX 0.00393 0.03682 1.10351 19 1PY -0.02501 -0.05118 0.05238 1.07861 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.02144 21 9 H 1S 0.08904 0.55322 -0.31633 -0.74841 0.00000 22 10 H 1S -0.02250 0.55666 0.80863 0.06287 0.00000 21 22 21 9 H 1S 0.84848 22 10 H 1S -0.00074 0.85173 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12018 2 1PX 0.00000 1.10351 3 1PY 0.00000 0.00000 1.07861 4 1PZ 0.00000 0.00000 0.00000 1.02144 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85173 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 0.84848 7 4 C 1S 0.00000 1.10542 8 1PX 0.00000 0.00000 0.98043 9 1PY 0.00000 0.00000 0.00000 1.04933 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.97856 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 0.86232 12 6 C 1S 0.00000 1.10542 13 1PX 0.00000 0.00000 0.98043 14 1PY 0.00000 0.00000 0.00000 1.04933 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97856 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 0.86232 17 8 C 1S 0.00000 1.12018 18 1PX 0.00000 0.00000 1.10351 19 1PY 0.00000 0.00000 0.00000 1.07861 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.02144 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 0.85173 Gross orbital populations: 1 1 1 C 1S 1.12018 2 1PX 1.10351 3 1PY 1.07861 4 1PZ 1.02144 5 2 H 1S 0.85173 6 3 H 1S 0.84848 7 4 C 1S 1.10542 8 1PX 0.98043 9 1PY 1.04933 10 1PZ 0.97856 11 5 H 1S 0.86232 12 6 C 1S 1.10542 13 1PX 0.98043 14 1PY 1.04933 15 1PZ 0.97856 16 7 H 1S 0.86232 17 8 C 1S 1.12018 18 1PX 1.10351 19 1PY 1.07861 20 1PZ 1.02144 21 9 H 1S 0.84848 22 10 H 1S 0.85173 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323740 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.851730 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.848475 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.113730 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862325 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.113730 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 0.862325 0.000000 0.000000 0.000000 8 C 0.000000 4.323740 0.000000 0.000000 9 H 0.000000 0.000000 0.848475 0.000000 10 H 0.000000 0.000000 0.000000 0.851730 Mulliken charges: 1 1 C -0.323740 2 H 0.148270 3 H 0.151525 4 C -0.113730 5 H 0.137675 6 C -0.113730 7 H 0.137675 8 C -0.323740 9 H 0.151525 10 H 0.148270 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023946 4 C 0.023946 6 C 0.023946 8 C -0.023946 APT charges: 1 1 C -0.417555 2 H 0.198340 3 H 0.158491 4 C -0.088049 5 H 0.148770 6 C -0.088049 7 H 0.148770 8 C -0.417555 9 H 0.158491 10 H 0.198340 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060723 4 C 0.060721 6 C 0.060721 8 C -0.060723 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0732 Z= 0.0000 Tot= 0.0732 N-N= 7.070058730204D+01 E-N=-1.145166582033D+02 KE=-1.311494736443D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034433 -1.014434 2 O -0.940362 -0.918025 3 O -0.809634 -0.795560 4 O -0.676662 -0.666207 5 O -0.620607 -0.584028 6 O -0.550785 -0.482112 7 O -0.520898 -0.489662 8 O -0.456013 -0.443482 9 O -0.439392 -0.426621 10 O -0.437407 -0.402448 11 O -0.351677 -0.334895 12 V 0.011033 -0.246705 13 V 0.073961 -0.204910 14 V 0.161368 -0.165058 15 V 0.189868 -0.192092 16 V 0.213389 -0.227184 17 V 0.215571 -0.130116 18 V 0.215923 -0.165454 19 V 0.230048 -0.221607 20 V 0.232714 -0.178880 21 V 0.234021 -0.179247 22 V 0.244735 -0.191821 Total kinetic energy from orbitals=-1.311494736443D+01 Exact polarizability: 52.718 0.000 38.974 0.000 0.000 6.698 Approx polarizability: 31.958 0.000 31.704 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 --- -81.5287 -0.1223 -0.0097 -0.0009 4.8734 5.6601 Low frequencies --- 9.8594 283.3614 479.5029 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.6621784 1.5545636 6.0202755 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 -- -81.5256 283.3614 479.5028 Red. masses -- 1.5051 2.5507 1.1348 Frc consts -- 0.0059 0.1207 0.1537 IR Inten -- 0.0000 0.5846 7.9232 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.24 -0.07 0.00 0.00 0.00 0.04 2 1 0.00 0.00 -0.11 0.23 -0.35 0.00 0.00 0.00 0.54 3 1 0.00 0.00 0.46 0.49 0.02 0.00 0.00 0.00 -0.39 4 6 0.00 0.00 -0.13 0.00 0.10 0.00 0.00 0.00 -0.07 5 1 0.00 0.00 -0.50 -0.11 0.03 0.00 0.00 0.00 0.22 6 6 0.00 0.00 0.13 0.00 0.10 0.00 0.00 0.00 -0.07 7 1 0.00 0.00 0.50 0.11 0.03 0.00 0.00 0.00 0.22 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 -0.46 -0.49 0.02 0.00 0.00 0.00 -0.39 10 1 0.00 0.00 0.11 -0.23 -0.35 0.00 0.00 0.00 0.54 4 5 6 A A A Frequencies -- 559.2261 680.7573 910.6017 Red. masses -- 2.3533 1.3048 1.5082 Frc consts -- 0.4336 0.3563 0.7368 IR Inten -- 0.1802 0.0000 4.4396 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.06 0.00 0.00 0.00 0.01 0.12 -0.02 0.00 2 1 0.08 -0.35 0.00 0.00 0.00 0.56 0.11 0.55 0.00 3 1 0.48 0.19 0.00 0.00 0.00 -0.40 -0.37 -0.16 0.00 4 6 -0.13 0.19 0.00 0.00 0.00 -0.12 0.08 -0.01 0.00 5 1 -0.04 0.20 0.00 0.00 0.00 -0.12 -0.03 -0.05 0.00 6 6 -0.13 -0.19 0.00 0.00 0.00 0.12 -0.08 -0.01 0.00 7 1 -0.04 -0.20 0.00 0.00 0.00 0.12 0.03 -0.05 0.00 8 6 0.08 -0.06 0.00 0.00 0.00 -0.01 -0.12 -0.02 0.00 9 1 0.48 -0.19 0.00 0.00 0.00 0.40 0.37 -0.16 0.00 10 1 0.08 0.35 0.00 0.00 0.00 -0.56 -0.11 0.55 0.00 7 8 9 A A A Frequencies -- 937.9561 985.8425 1041.9560 Red. masses -- 1.1600 1.4432 1.3555 Frc consts -- 0.6013 0.8264 0.8671 IR Inten -- 40.5703 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.12 2 1 0.00 0.00 0.21 0.00 0.00 0.06 0.00 0.00 -0.48 3 1 0.00 0.00 -0.25 0.00 0.00 -0.20 0.00 0.00 -0.51 4 6 0.00 0.00 0.08 0.00 0.00 0.14 0.00 0.00 -0.04 5 1 0.00 0.00 -0.62 0.00 0.00 -0.66 0.00 0.00 -0.02 6 6 0.00 0.00 0.08 0.00 0.00 -0.14 0.00 0.00 0.04 7 1 0.00 0.00 -0.62 0.00 0.00 0.66 0.00 0.00 0.02 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 -0.25 0.00 0.00 0.20 0.00 0.00 0.51 10 1 0.00 0.00 0.21 0.00 0.00 -0.06 0.00 0.00 0.48 10 11 12 A A A Frequencies -- 1043.9759 1048.8935 1132.8974 Red. masses -- 1.5816 1.3259 1.7299 Frc consts -- 1.0156 0.8594 1.3081 IR Inten -- 28.3798 157.4723 0.2455 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.04 0.00 0.00 0.00 -0.12 0.02 0.07 0.00 2 1 -0.09 -0.50 0.00 0.00 0.00 0.47 0.04 -0.02 0.00 3 1 0.37 0.17 0.00 0.00 0.00 0.51 0.31 0.15 0.00 4 6 0.07 -0.08 0.00 0.00 0.00 0.03 0.14 -0.09 0.00 5 1 0.23 0.01 0.00 0.00 0.00 0.05 0.57 0.13 0.00 6 6 0.07 0.08 0.00 0.00 0.00 0.03 -0.14 -0.09 0.00 7 1 0.23 -0.01 0.00 0.00 0.00 0.05 -0.57 0.13 0.00 8 6 -0.12 -0.04 0.00 0.00 0.00 -0.12 -0.02 0.07 0.00 9 1 0.37 -0.17 0.00 0.00 0.00 0.51 -0.31 0.15 0.00 10 1 -0.09 0.50 0.00 0.00 0.00 0.47 -0.04 -0.02 0.00 13 14 15 A A A Frequencies -- 1268.7965 1299.6389 1330.9441 Red. masses -- 1.1185 1.2637 1.1004 Frc consts -- 1.0609 1.2576 1.1485 IR Inten -- 0.5113 0.0127 10.2102 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.00 0.02 -0.05 0.00 -0.02 -0.04 0.00 2 1 0.00 -0.10 0.00 0.00 -0.11 0.00 0.00 0.49 0.00 3 1 -0.22 -0.14 0.00 -0.31 -0.16 0.00 0.45 0.14 0.00 4 6 -0.04 0.02 0.00 -0.08 0.05 0.00 -0.03 -0.03 0.00 5 1 0.58 0.28 0.00 0.52 0.30 0.00 0.19 0.07 0.00 6 6 -0.04 -0.02 0.00 0.08 0.05 0.00 -0.03 0.03 0.00 7 1 0.58 -0.28 0.00 -0.52 0.30 0.00 0.19 -0.07 0.00 8 6 0.01 0.06 0.00 -0.02 -0.05 0.00 -0.02 0.04 0.00 9 1 -0.22 0.14 0.00 0.31 -0.16 0.00 0.45 -0.14 0.00 10 1 0.00 0.10 0.00 0.00 -0.11 0.00 0.00 -0.49 0.00 16 17 18 A A A Frequencies -- 1351.6166 1774.6599 1778.2227 Red. masses -- 1.2910 9.0347 8.1746 Frc consts -- 1.3896 16.7647 15.2296 IR Inten -- 31.9587 0.2050 0.1425 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 0.00 0.22 0.30 0.00 -0.22 -0.31 0.00 2 1 -0.01 0.53 0.00 0.19 0.01 0.00 -0.20 0.05 0.00 3 1 0.42 0.11 0.00 -0.12 0.19 0.00 0.12 -0.18 0.00 4 6 -0.09 0.01 0.00 -0.36 -0.30 0.00 0.25 0.35 0.00 5 1 0.12 0.08 0.00 -0.03 -0.22 0.00 -0.29 0.05 0.00 6 6 0.09 0.01 0.00 0.36 -0.30 0.00 0.25 -0.35 0.00 7 1 -0.12 0.08 0.00 0.03 -0.22 0.00 -0.29 -0.05 0.00 8 6 0.02 -0.07 0.00 -0.22 0.30 0.00 -0.22 0.31 0.00 9 1 -0.42 0.11 0.00 0.12 0.19 0.00 0.12 0.18 0.00 10 1 0.01 0.53 0.00 -0.19 0.01 0.00 -0.20 -0.05 0.00 19 20 21 A A A Frequencies -- 2719.6125 2722.3060 2744.3977 Red. masses -- 1.0794 1.0846 1.0824 Frc consts -- 4.7038 4.7358 4.8034 IR Inten -- 30.8065 0.9774 49.2486 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.00 -0.04 0.03 0.00 -0.03 0.02 0.00 2 1 -0.38 -0.01 0.00 0.43 0.01 0.00 0.30 0.01 0.00 3 1 -0.13 0.41 0.00 0.14 -0.44 0.00 0.07 -0.24 0.00 4 6 -0.01 0.02 0.00 0.00 -0.02 0.00 -0.02 0.04 0.00 5 1 0.16 -0.37 0.00 -0.13 0.29 0.00 0.23 -0.54 0.00 6 6 -0.01 -0.02 0.00 0.00 -0.02 0.00 -0.02 -0.04 0.00 7 1 0.16 0.37 0.00 0.13 0.29 0.00 0.23 0.54 0.00 8 6 0.04 0.03 0.00 0.04 0.03 0.00 -0.03 -0.02 0.00 9 1 -0.13 -0.41 0.00 -0.14 -0.44 0.00 0.07 0.24 0.00 10 1 -0.38 0.01 0.00 -0.43 0.01 0.00 0.30 -0.01 0.00 22 23 24 A A A Frequencies -- 2753.8023 2782.6857 2789.2470 Red. masses -- 1.0852 1.0552 1.0544 Frc consts -- 4.8486 4.8140 4.8329 IR Inten -- 134.5399 141.8532 73.9155 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.00 0.03 0.04 0.00 -0.03 -0.04 0.00 2 1 -0.23 0.00 0.00 -0.50 0.02 0.00 0.51 -0.02 0.00 3 1 -0.06 0.20 0.00 0.18 -0.46 0.00 -0.17 0.46 0.00 4 6 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.26 0.58 0.00 0.02 -0.04 0.00 -0.01 0.02 0.00 6 6 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.26 0.58 0.00 0.02 0.04 0.00 0.01 0.02 0.00 8 6 -0.03 -0.02 0.00 0.03 -0.04 0.00 0.03 -0.04 0.00 9 1 0.06 0.20 0.00 0.18 0.46 0.00 0.17 0.46 0.00 10 1 0.23 0.00 0.00 -0.50 -0.02 0.00 -0.51 -0.02 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 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 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 -- 87.16869 307.74643 394.91511 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) 0.99363 0.28145 0.21932 Rotational constants (GHZ): 20.70401 5.86438 4.56995 1 imaginary frequencies ignored. Zero-point vibrational energy 205882.7 (Joules/Mol) 49.20715 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 407.69 689.90 804.60 979.46 1310.15 (Kelvin) 1349.51 1418.41 1499.14 1502.05 1509.12 1629.98 1825.51 1869.89 1914.93 1944.67 2553.34 2558.46 3912.91 3916.79 3948.57 3962.10 4003.66 4013.10 Zero-point correction= 0.078417 (Hartree/Particle) Thermal correction to Energy= 0.082533 Thermal correction to Enthalpy= 0.083477 Thermal correction to Gibbs Free Energy= 0.052312 Sum of electronic and zero-point Energies= 0.125331 Sum of electronic and thermal Energies= 0.129447 Sum of electronic and thermal Enthalpies= 0.130391 Sum of electronic and thermal Free Energies= 0.099226 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 51.790 14.151 65.592 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.875 Vibrational 50.013 8.189 3.833 Vibration 1 0.682 1.704 1.513 Vibration 2 0.836 1.296 0.711 Vibration 3 0.915 1.120 0.525 Q Log10(Q) Ln(Q) Total Bot 0.867208D-24 -24.061877 -55.404519 Total V=0 0.101665D+13 12.007170 27.647530 Vib (Bot) 0.150708D-35 -35.821864 -82.482890 Vib (Bot) 1 0.677295D+00 -0.169222 -0.389648 Vib (Bot) 2 0.348940D+00 -0.457249 -1.052854 Vib (Bot) 3 0.278134D+00 -0.555746 -1.279654 Vib (V=0) 0.176678D+01 0.247183 0.569159 Vib (V=0) 1 0.134186D+01 0.127707 0.294057 Vib (V=0) 2 0.110972D+01 0.045214 0.104108 Vib (V=0) 3 0.107215D+01 0.030257 0.069668 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368447D+05 4.566375 10.514467 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034496 0.000027408 0.000014216 2 1 0.000009505 -0.000001210 -0.000014403 3 1 0.000018240 -0.000016572 -0.000004085 4 6 -0.000050117 0.000013883 0.000063597 5 1 0.000046512 0.000003224 -0.000085596 6 6 -0.000060864 0.000041434 0.000036439 7 1 0.000071933 -0.000062270 -0.000021177 8 6 -0.000024680 0.000002077 0.000039113 9 1 0.000011056 0.000001979 -0.000022313 10 1 0.000012910 -0.000009952 -0.000005791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085596 RMS 0.000035885 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000097106 RMS 0.000026586 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 0.02668 Eigenvalues --- 0.04665 0.04665 0.08556 0.08612 0.10523 Eigenvalues --- 0.10527 0.11166 0.11552 0.13745 0.16948 Eigenvalues --- 0.26849 0.26928 0.27677 0.27882 0.28076 Eigenvalues --- 0.28148 0.43037 0.77065 0.78354 Eigenvalue 1 is -9.48D-04 should be greater than 0.000000 Eigenvector: D6 D8 D5 D7 D3 1 0.51728 0.49949 0.49949 0.48171 0.02237 D11 D1 D12 D10 D2 1 0.02237 0.01126 0.01126 -0.00753 -0.00753 Angle between quadratic step and forces= 30.13 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010923 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04160 -0.00001 0.00000 -0.00002 -0.00002 2.04158 R2 2.04222 0.00001 0.00000 0.00006 0.00006 2.04228 R3 2.52336 -0.00001 0.00000 -0.00002 -0.00002 2.52334 R4 2.06886 -0.00010 0.00000 -0.00036 -0.00036 2.06849 R5 2.77478 -0.00004 0.00000 -0.00002 -0.00002 2.77476 R6 2.06886 -0.00010 0.00000 -0.00036 -0.00036 2.06849 R7 2.52336 -0.00001 0.00000 -0.00002 -0.00002 2.52334 R8 2.04222 0.00001 0.00000 0.00006 0.00006 2.04228 R9 2.04160 -0.00001 0.00000 -0.00002 -0.00002 2.04158 A1 1.97497 -0.00002 0.00000 -0.00029 -0.00029 1.97469 A2 2.14739 0.00001 0.00000 0.00012 0.00012 2.14751 A3 2.16082 0.00002 0.00000 0.00017 0.00017 2.16099 A4 2.10107 0.00001 0.00000 0.00009 0.00009 2.10116 A5 2.18680 0.00000 0.00000 -0.00004 -0.00004 2.18676 A6 1.99532 -0.00001 0.00000 -0.00005 -0.00005 1.99527 A7 1.99532 -0.00001 0.00000 -0.00005 -0.00005 1.99527 A8 2.18680 0.00000 0.00000 -0.00004 -0.00004 2.18676 A9 2.10107 0.00001 0.00000 0.00009 0.00009 2.10116 A10 2.16082 0.00002 0.00000 0.00017 0.00017 2.16099 A11 2.14739 0.00001 0.00000 0.00012 0.00012 2.14751 A12 1.97497 -0.00002 0.00000 -0.00029 -0.00029 1.97469 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14158 D6 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D7 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14158 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 0.000097 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000237 0.001800 YES RMS Displacement 0.000109 0.001200 YES Predicted change in Energy=-4.861341D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0804 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0807 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3353 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0948 -DE/DX = -0.0001 ! ! R5 R(4,6) 1.4684 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0948 -DE/DX = -0.0001 ! ! R7 R(6,8) 1.3353 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0807 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0804 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.1575 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.0364 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.8061 -DE/DX = 0.0 ! ! A4 A(1,4,5) 120.3824 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.2943 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3233 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.3233 -DE/DX = 0.0 ! ! A8 A(4,6,8) 125.2943 -DE/DX = 0.0 ! ! A9 A(7,6,8) 120.3824 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.8061 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.0364 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.1575 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -180.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 180.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 0.0 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 179.9997 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -0.0003 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -0.0003 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 179.9997 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 0.0 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) -180.0 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 180.0 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-293|Freq|RPM6|ZDO|C4H6|HA3915|18-Feb-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-0.9147074826,-1.371211573,-0.7889831604|H,-0.65 654523,-2.098283312,-0.0327327873|H,-0.3143682955,-1.456947783,-1.6834 916436|C,-1.8794219609,-0.4624802453,-0.6259561486|H,-2.4539795414,-0. 4258553448,0.3052322822|C,-2.2708896753,0.5465748744,-1.6182334915|H,- 3.0858885628,1.2029543506,-1.2964999266|C,-1.717546354,0.6982144344,-2 .8239951055|H,-0.9116432047,0.082624031,-3.1974543845|H,-2.0349975467, 1.4548544039,-3.5267869565||Version=EM64W-G09RevD.01|State=1-A|HF=0.04 69142|RMSD=6.430e-010|RMSF=3.588e-005|ZeroPoint=0.0784166|Thermal=0.08 2533|Dipole=-0.0200523,0.0100002,0.0180802|DipoleDeriv=-0.3936645,0.03 27014,-0.068351,0.0063446,-0.45317,0.0737212,-0.0247829,0.0282273,-0.4 058298,0.1563358,-0.0002999,0.0296611,-0.0270859,0.2323629,-0.0509903, 0.0739388,-0.0972251,0.2063227,0.2039628,-0.0186967,0.0118417,0.026946 8,0.147165,0.0291182,-0.0636074,0.1079025,0.1243459,-0.1657087,0.02740 81,0.0326078,0.0165197,-0.0798855,-0.0957649,0.0506054,-0.1145586,-0.0 18552,0.1588512,0.0188343,-0.0354182,0.0410701,0.1018213,0.0192778,-0. 0721744,0.0576584,0.1856372,-0.1192235,-0.0549823,0.0885625,-0.044094, -0.0201279,-0.0899211,0.0705649,-0.0711274,-0.1247948,0.1966018,-0.016 9961,-0.0413497,-0.0392319,0.1503497,0.0776661,-0.0045935,0.0392855,0. 0993581,-0.3756323,-0.0213924,-0.0100585,0.0049646,-0.429989,0.0377849 ,-0.0536268,0.0832785,-0.447043,0.1865033,0.0538036,-0.0778645,0.00815 95,0.1247198,0.098648,-0.0024151,0.0198644,0.1642507,0.1519709,-0.0203 727,0.070375,0.0064137,0.2267522,-0.099538,0.0260972,-0.0533036,0.2162 983|Polar=25.6236348,-16.238578,32.3247995,-5.8240288,-14.3319299,40.4 415509|HyperPolar=-3.8091366,1.9447591,-0.3360889,-0.475783,4.4221307, -2.5575321,0.8593627,-3.5764156,2.3819909,1.6808859|PG=C01 [X(C4H6)]|N Imag=1||0.52095320,-0.34070774,0.50791851,-0.11250400,-0.03746171,0.38 560364,-0.04776237,0.02575981,-0.03172158,0.05090051,0.02697951,-0.122 58155,0.08750829,-0.05099840,0.14264911,-0.03373776,0.08961359,-0.1313 6919,0.03463816,-0.11119497,0.14614692,-0.09632838,0.00441807,0.084184 90,0.00619406,0.00147571,0.00176094,0.10986520,0.00368105,-0.03946021, -0.01274220,-0.00362828,0.00331897,0.01503775,-0.02410413,0.03890179,0 .08540321,-0.01401436,-0.16757152,0.01019789,0.00622787,-0.01926960,-0 .11128748,0.01417445,0.19096736,-0.34413229,0.26758492,0.05241693,-0.0 0946066,0.01861309,-0.00390841,-0.01995416,0.01966186,0.01388758,0.536 88494,0.26301817,-0.30681992,-0.04187145,0.02500168,-0.02366791,0.0060 5227,0.01348954,-0.00274613,-0.00730380,-0.35311424,0.55329860,0.05996 579,-0.04975397,-0.07876811,-0.01446880,0.01707945,0.00284196,0.024090 50,-0.01795771,-0.00497658,-0.10445680,-0.07665954,0.44522021,-0.02102 221,0.01379207,0.02486078,-0.00197957,-0.00116196,-0.00099937,0.002515 14,0.00538480,0.00272899,-0.08805553,-0.00140947,0.07866165,0.10169399 ,0.01928693,-0.00304006,-0.01737355,-0.00108825,-0.00168003,-0.0014132 3,0.00535262,0.00242109,0.00205425,-0.00151903,-0.03764849,-0.00760074 ,-0.01882851,0.04339532,0.01577774,-0.00788903,-0.00760380,-0.00112121 ,-0.00128601,0.00038976,0.00278217,0.00199872,0.00114689,0.07884272,-0 .00778981,-0.16704464,-0.10440697,-0.00092598,0.20491941,-0.01057948,0 .02592033,-0.01558347,0.00258087,0.00548119,0.00259470,-0.00245034,-0. 00157729,-0.00101259,-0.07926847,0.03938049,-0.04521038,0.00645950,-0. 00392216,0.00890678,0.39001806,0.02703939,-0.03315752,0.01675884,0.005 31187,0.00244533,0.00221716,-0.00140865,-0.00211475,-0.00158994,0.0289 7686,-0.15808235,0.09930839,0.00112220,-0.00176000,0.01397074,-0.12720 333,0.36449375,-0.01743329,0.01869038,0.00441106,0.00287458,0.00192490 ,0.00118963,-0.00129136,-0.00129884,-0.00017150,-0.02801305,0.08135103 ,-0.15386910,0.00056839,0.02267771,-0.03060406,-0.22438267,-0.15450311 ,0.78089195,0.00033163,0.00049852,-0.00039322,-0.00029502,-0.00005479, -0.00017897,0.00007674,0.00009386,0.00006990,-0.00810414,0.01847910,-0 .00298503,0.00044550,-0.00008095,-0.00014010,-0.13911823,0.07702307,0. 03714831,0.16022357,0.00048531,-0.00095462,0.00170112,0.00005232,-0.00 044978,-0.00009263,0.00003481,0.00013811,0.00005400,0.02352352,-0.0204 8176,0.00625196,0.00026657,-0.00020270,0.00034905,0.07713261,-0.103289 48,-0.03485283,-0.10885535,0.11863454,-0.00037140,0.00167834,-0.001552 00,-0.00035603,0.00009226,0.00001085,0.00016751,-0.00004793,-0.0000027 9,-0.01132345,0.01495886,0.00268133,-0.00071456,0.00094889,-0.00004836 ,0.03696725,-0.03466375,-0.05034094,-0.05661584,0.03009418,0.07115061, -0.00119223,0.00271867,-0.00103659,-0.00006254,-0.00015862,-0.00022641 ,-0.00040925,0.00048775,-0.00016354,0.01050765,-0.00651537,0.00163516, 0.00001378,0.00098745,-0.00065277,-0.16052427,-0.01483878,0.20234283,- 0.01569418,0.00559622,0.02921160,0.36688434,0.00050078,-0.00156632,0.0 0306502,-0.00035375,0.00009701,-0.00012105,0.00038403,-0.00069734,0.00 042885,-0.00539633,-0.00604951,0.02793525,0.00097425,-0.00136325,0.001 53265,-0.01940554,-0.07078500,0.05544440,0.01109111,0.00380964,-0.0145 4936,-0.10371864,0.30985497,0.00262960,-0.00076321,-0.00246644,0.00009 615,-0.00045786,0.00024527,0.00000791,0.00024983,-0.00046351,-0.000214 64,0.02986682,-0.04378409,-0.00063096,0.00150986,-0.00082552,0.2098917 1,0.04756190,-0.49841105,0.02012854,-0.00506489,-0.01978153,-0.2383107 5,-0.11912258,0.73773603,-0.00022245,0.00020041,-0.00001100,0.00019032 ,0.00002985,0.00032347,0.00036077,-0.00012177,-0.00009851,-0.00195437, -0.00234013,-0.00060764,0.00004091,0.00014897,0.00004064,-0.01368265,0 .01001482,0.01900876,0.00346128,0.00392938,0.00350161,-0.14428607,0.07 744695,0.04624429,0.16077150,0.00009669,-0.00045720,0.00052787,0.00019 840,0.00026807,-0.00011396,0.00006731,0.00004757,0.00011443,-0.0021714 8,-0.00147722,-0.00132710,0.00008991,0.00009205,0.00003501,0.00384245, 0.00531642,-0.00397963,0.00389721,0.00363747,0.00255577,0.07818398,-0. 10110954,-0.03943159,-0.10240494,0.10434105,0.00016044,0.00034884,-0.0 0089045,0.00004486,0.00017697,0.00003635,-0.00041104,0.00044078,0.0001 6796,-0.00088641,-0.00103601,-0.00130498,0.00013826,-0.00006692,0.0000 7910,0.02921171,-0.01463346,-0.01931066,0.00355479,0.00250024,-0.00101 562,0.04502597,-0.03815944,-0.05796451,-0.06972119,0.04115412,0.074621 80,-0.00004551,-0.00018481,-0.00021251,-0.00030570,-0.00020574,-0.0002 6653,0.00013034,0.00012210,0.00027449,0.00353712,0.00401021,0.00337558 ,-0.00011144,-0.00033717,-0.00002906,0.00656508,-0.00603735,0.00917738 ,-0.00132715,-0.00216546,-0.00046666,-0.05523745,0.03847751,-0.0398415 7,-0.00467911,0.01820042,-0.00711746,0.05147374,-0.00037994,0.00011890 ,-0.00011203,-0.00025559,-0.00039934,0.00001501,0.00029065,0.00019097, -0.00014574,0.00384089,0.00367471,0.00272404,-0.00023005,-0.00021379,0 .00000467,0.00035128,-0.00306640,0.01454614,-0.00209176,-0.00084136,-0 .00106746,0.03725779,-0.13219084,0.08565169,0.01309640,-0.01065860,0.0 0927491,-0.05187991,0.14338566,0.00011005,-0.00044883,0.00020636,-0.00 018414,-0.00007104,-0.00022189,-0.00000412,0.00014518,0.00017342,0.003 65546,0.00243178,-0.00099600,-0.00020613,0.00018956,-0.00040872,-0.001 38304,0.02557326,-0.03378530,-0.00058849,-0.00094024,-0.00110133,-0.03 782538,0.08354640,-0.11428481,0.00131952,0.00046508,0.00558114,0.03510 616,-0.11089127,0.14483715||0.00003450,-0.00002741,-0.00001422,-0.0000 0951,0.00000121,0.00001440,-0.00001824,0.00001657,0.00000408,0.0000501 2,-0.00001388,-0.00006360,-0.00004651,-0.00000322,0.00008560,0.0000608 6,-0.00004143,-0.00003644,-0.00007193,0.00006227,0.00002118,0.00002468 ,-0.00000208,-0.00003911,-0.00001106,-0.00000198,0.00002231,-0.0000129 1,0.00000995,0.00000579|||@ TOM, TOM, THE BURGLAR'S SON STOLE A MACHINE AND AWAY HE RUN THE JOB WAS NEAT, BUT TOM GOT BEAT BY THE TIME HE GOT HOME IT WAS OBSOLETE. 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 Sun Feb 18 18:44:21 2018.