Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10024. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 06-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Y3T1\Computational - Transition State\Exercise 1\butadiene_struc_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 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 -2.3452 0.99071 0. H -3.07836 0.1934 0.06299 H -1.43612 0.76902 -0.55199 C -2.69893 2.28255 0. H -3.762 2.51889 0. C -1.80496 3.45085 0. H -2.31097 4.41519 0. C -0.46561 3.4472 0. H 0.11234 4.36325 -0.06293 H -0.01401 2.62744 0.55206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.085 estimate D2E/DX2 ! ! R2 R(1,3) 1.0864 estimate D2E/DX2 ! ! R3 R(1,4) 1.3394 estimate D2E/DX2 ! ! R4 R(4,5) 1.089 estimate D2E/DX2 ! ! R5 R(4,6) 1.4711 estimate D2E/DX2 ! ! R6 R(6,7) 1.089 estimate D2E/DX2 ! ! R7 R(6,8) 1.3394 estimate D2E/DX2 ! ! R8 R(8,9) 1.085 estimate D2E/DX2 ! ! R9 R(8,10) 1.0866 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.4221 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.0265 estimate D2E/DX2 ! ! A3 A(3,1,4) 114.696 estimate D2E/DX2 ! ! A4 A(1,4,5) 117.8472 estimate D2E/DX2 ! ! A5 A(1,4,6) 127.2639 estimate D2E/DX2 ! ! A6 A(5,4,6) 114.8888 estimate D2E/DX2 ! ! A7 A(4,6,7) 114.8901 estimate D2E/DX2 ! ! A8 A(4,6,8) 127.2665 estimate D2E/DX2 ! ! A9 A(7,6,8) 117.8434 estimate D2E/DX2 ! ! A10 A(6,8,9) 122.0315 estimate D2E/DX2 ! ! A11 A(6,8,10) 114.6868 estimate D2E/DX2 ! ! A12 A(9,8,10) 116.4267 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -3.9264 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 176.0736 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 145.9965 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -34.0035 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 180.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 0.0 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 0.0 estimate D2E/DX2 ! ! D8 D(5,4,6,8) 180.0 estimate D2E/DX2 ! ! D9 D(4,6,8,9) 176.0769 estimate D2E/DX2 ! ! D10 D(4,6,8,10) -33.9982 estimate D2E/DX2 ! ! D11 D(7,6,8,9) -3.9231 estimate D2E/DX2 ! ! D12 D(7,6,8,10) 146.0018 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 -2.345201 0.990712 0.000000 2 1 0 -3.078357 0.193403 0.062987 3 1 0 -1.436123 0.769024 -0.551994 4 6 0 -2.698928 2.282548 0.000000 5 1 0 -3.762003 2.518888 0.000000 6 6 0 -1.804956 3.450849 0.000000 7 1 0 -2.310970 4.415192 0.000000 8 6 0 -0.465607 3.447195 0.000000 9 1 0 0.112339 4.363245 -0.062929 10 1 0 -0.014012 2.627439 0.552062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084982 0.000000 3 H 1.086400 1.845663 0.000000 4 C 1.339389 2.124256 2.046981 0.000000 5 H 2.083903 2.424711 2.962506 1.089029 0.000000 6 C 2.518757 3.498067 2.762775 1.471093 2.167622 7 H 3.424651 4.291428 3.790066 2.167644 2.387774 8 C 3.093086 4.173439 2.901586 2.518755 3.424614 9 H 4.173421 5.252046 3.944027 3.498069 4.291404 10 H 2.901394 3.943848 2.587479 2.762697 3.789986 6 7 8 9 10 6 C 0.000000 7 H 1.089040 0.000000 8 C 1.339354 2.083838 0.000000 9 H 2.124253 2.424683 1.084956 0.000000 10 H 2.047012 2.962575 1.086605 1.845861 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 -1.546295 -0.512691 0.027532 2 1 0 -2.623735 -0.414937 0.109722 3 1 0 -1.179822 -1.369375 -0.531086 4 6 0 -0.735419 0.553252 0.013101 5 1 0 -1.193654 1.541148 0.021274 6 6 0 0.735440 0.553223 -0.013098 7 1 0 1.193742 1.541100 -0.021250 8 6 0 1.546301 -0.512688 -0.027552 9 1 0 2.623726 -0.415022 -0.109681 10 1 0 1.179578 -1.369491 0.531119 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8061468 5.5821738 4.4927771 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.922074101415 -0.968844914530 0.052028686962 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 -4.958139665543 -0.784116484285 0.207344139276 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 -2.229539681158 -2.587743939073 -1.003607432986 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 -1.389739981143 1.045495375541 0.024757599850 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 -2.255679118291 2.912348450374 0.040202517018 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 1.389781089417 1.045439215024 -0.024750785010 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 2.255844574915 2.912256491131 -0.040156021616 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 2.922084760360 -0.968840357291 -0.052066534820 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 4.958124407572 -0.784277442279 -0.207266947484 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 2.229078879196 -2.587962988339 1.003669943900 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 70.5511812133 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) = 0.739458097117E-01 A.U. after 13 cycles NFock= 12 Conv=0.23D-08 -V/T= 1.0057 ********************************************************************** 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 -- -1.03486 -0.94759 -0.80238 -0.66907 -0.62166 Alpha occ. eigenvalues -- -0.53664 -0.53050 -0.46942 -0.44860 -0.41540 Alpha occ. eigenvalues -- -0.34485 Alpha virt. eigenvalues -- 0.00248 0.06708 0.16059 0.18710 0.20748 Alpha virt. eigenvalues -- 0.21529 0.21769 0.23066 0.23208 0.23390 Alpha virt. eigenvalues -- 0.24165 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03486 -0.94759 -0.80238 -0.66907 -0.62166 1 1 C 1S 0.36724 0.46926 0.36943 -0.24222 0.04954 2 1PX 0.11260 0.02973 -0.09456 0.13955 -0.35223 3 1PY 0.10990 0.11092 -0.11280 0.30624 0.13564 4 1PZ -0.01996 -0.02468 -0.03652 0.07387 0.06375 5 2 H 1S 0.12305 0.20551 0.21771 -0.18889 0.25854 6 3 H 1S 0.15494 0.17649 0.21899 -0.25947 -0.14178 7 4 C 1S 0.50597 0.32926 -0.28996 0.30470 -0.01475 8 1PX 0.05004 -0.22665 -0.23925 -0.16221 -0.29793 9 1PY -0.09027 -0.10269 -0.24875 0.15439 0.32100 10 1PZ -0.00504 -0.00440 -0.00421 0.03716 0.02132 11 5 H 1S 0.18485 0.14920 -0.20498 0.27425 0.26749 12 6 C 1S 0.50597 -0.32933 -0.28984 -0.30473 -0.01471 13 1PX -0.05004 -0.22664 0.23931 -0.16208 0.29796 14 1PY -0.09027 0.10269 -0.24875 -0.15446 0.32104 15 1PZ 0.00503 -0.00440 0.00420 0.03715 -0.02132 16 7 H 1S 0.18485 -0.14924 -0.20490 -0.27427 0.26754 17 8 C 1S 0.36720 -0.46925 0.36944 0.24233 0.04949 18 1PX -0.11261 0.02975 0.09454 0.13961 0.35224 19 1PY 0.10992 -0.11097 -0.11271 -0.30618 0.13570 20 1PZ 0.01996 -0.02467 0.03649 0.07383 -0.06376 21 9 H 1S 0.12304 -0.20550 0.21772 0.18901 0.25852 22 10 H 1S 0.15490 -0.17642 0.21891 0.25942 -0.14186 6 7 8 9 10 O O O O O Eigenvalues -- -0.53664 -0.53050 -0.46942 -0.44860 -0.41540 1 1 C 1S -0.02997 0.00442 -0.07316 -0.01721 0.03592 2 1PX 0.15369 0.48114 -0.06081 0.29042 0.13084 3 1PY 0.42808 -0.05999 -0.24360 -0.10027 -0.31787 4 1PZ 0.12191 -0.15530 -0.31132 -0.20856 0.26013 5 2 H 1S -0.09892 -0.35242 -0.03125 -0.26727 -0.08648 6 3 H 1S -0.27327 0.18712 0.20933 0.21406 0.16869 7 4 C 1S 0.02018 0.06348 0.05012 -0.05438 0.03580 8 1PX -0.31416 0.00487 -0.00535 -0.39996 0.03396 9 1PY -0.28912 -0.23132 0.35110 0.15838 0.17693 10 1PZ 0.04234 -0.09750 -0.29108 -0.07523 0.46365 11 5 H 1S -0.09119 -0.12119 0.28181 0.22528 0.16786 12 6 C 1S 0.02036 -0.06342 -0.05014 -0.05439 -0.03578 13 1PX 0.31415 0.00550 -0.00503 0.39996 0.03387 14 1PY -0.28945 0.23070 -0.35107 0.15853 -0.17702 15 1PZ -0.04213 -0.09759 -0.29108 0.07555 0.46363 16 7 H 1S -0.09130 0.12099 -0.28169 0.22540 -0.16793 17 8 C 1S -0.03005 -0.00450 0.07313 -0.01724 -0.03593 18 1PX -0.15470 0.48080 -0.06103 -0.29034 0.13091 19 1PY 0.42790 0.06087 0.24365 -0.10035 0.31795 20 1PZ -0.12154 -0.15554 -0.31123 0.20882 0.26008 21 9 H 1S -0.09975 0.35218 0.03103 -0.26723 0.08652 22 10 H 1S -0.27284 -0.18772 -0.20928 0.21419 -0.16880 11 12 13 14 15 O V V V V Eigenvalues -- -0.34485 0.00248 0.06708 0.16059 0.18710 1 1 C 1S 0.06829 0.06847 0.05845 -0.03648 0.12493 2 1PX 0.14405 0.08968 0.07080 0.11379 0.09534 3 1PY -0.19828 -0.16812 -0.13125 0.00047 0.31707 4 1PZ 0.49722 0.51429 0.38419 -0.04807 0.09572 5 2 H 1S -0.06045 -0.00699 -0.00596 0.21870 -0.05017 6 3 H 1S 0.04210 -0.06348 -0.07363 -0.06435 0.21225 7 4 C 1S -0.02592 0.01734 -0.00473 0.30618 -0.02486 8 1PX -0.05267 0.01276 -0.02597 0.57876 0.04919 9 1PY 0.05763 0.01309 0.00559 -0.03807 0.42102 10 1PZ 0.41212 -0.43398 -0.56515 -0.00218 -0.03049 11 5 H 1S 0.07769 0.03888 0.03329 0.03578 -0.36955 12 6 C 1S -0.02593 -0.01735 -0.00473 -0.30621 -0.02478 13 1PX 0.05268 0.01276 0.02597 0.57874 -0.04927 14 1PY 0.05765 -0.01308 0.00557 0.03808 0.42114 15 1PZ -0.41210 -0.43391 0.56519 -0.00217 0.03053 16 7 H 1S 0.07770 -0.03888 0.03330 -0.03579 -0.36970 17 8 C 1S 0.06829 -0.06846 0.05845 0.03648 0.12482 18 1PX -0.14403 0.08967 -0.07080 0.11377 -0.09530 19 1PY -0.19825 0.16810 -0.13126 -0.00043 0.31730 20 1PZ -0.49719 0.51426 -0.38426 -0.04808 -0.09584 21 9 H 1S -0.06044 0.00700 -0.00598 -0.21868 -0.05012 22 10 H 1S 0.04212 0.06348 -0.07365 0.06441 0.21259 16 17 18 19 20 V V V V V Eigenvalues -- 0.20748 0.21529 0.21769 0.23066 0.23208 1 1 C 1S -0.08465 0.13013 0.04660 -0.23763 -0.21036 2 1PX -0.14015 0.21480 -0.42023 -0.17161 0.35836 3 1PY -0.42562 0.04878 -0.12172 0.26401 -0.09686 4 1PZ -0.12054 -0.07259 0.04245 0.17015 -0.04251 5 2 H 1S -0.01246 0.10115 -0.41915 -0.03090 0.46382 6 3 H 1S -0.30905 -0.17173 0.04282 0.46258 -0.04801 7 4 C 1S 0.19593 -0.39793 0.25359 -0.09512 -0.01920 8 1PX -0.14820 0.07565 -0.15441 0.06927 -0.23945 9 1PY -0.33737 -0.15387 -0.04231 -0.18789 0.12151 10 1PZ 0.02597 0.00554 0.00150 -0.04297 0.00870 11 5 H 1S 0.08443 0.45063 -0.18970 0.21958 -0.16425 12 6 C 1S -0.19575 0.39695 0.25511 -0.09515 0.02011 13 1PX -0.14803 0.07507 0.15491 -0.06897 -0.23872 14 1PY 0.33689 0.15371 -0.04180 -0.18955 -0.12161 15 1PZ 0.02603 0.00558 -0.00150 0.04299 0.00871 16 7 H 1S -0.08421 -0.44964 -0.19141 0.22073 0.16350 17 8 C 1S 0.08411 -0.13056 0.04605 -0.23900 0.20922 18 1PX -0.13969 0.21345 0.42089 0.17190 0.35843 19 1PY 0.42565 -0.04824 -0.12219 0.26381 0.09645 20 1PZ -0.12075 -0.07254 -0.04260 -0.17037 -0.04266 21 9 H 1S 0.01244 -0.09960 -0.41932 -0.03018 -0.46310 22 10 H 1S 0.30964 0.17190 0.04321 0.46343 0.04860 21 22 V V Eigenvalues -- 0.23390 0.24165 1 1 C 1S 0.37680 -0.37523 2 1PX -0.07029 -0.11243 3 1PY 0.14778 0.09386 4 1PZ -0.03194 0.13000 5 2 H 1S -0.32550 0.12901 6 3 H 1S -0.13773 0.39896 7 4 C 1S -0.28513 0.01177 8 1PX 0.24091 -0.03529 9 1PY 0.00867 -0.32269 10 1PZ 0.00187 -0.01737 11 5 H 1S 0.25414 0.20242 12 6 C 1S -0.28518 -0.01178 13 1PX -0.24173 -0.03524 14 1PY 0.00896 0.32215 15 1PZ -0.00186 -0.01721 16 7 H 1S 0.25426 -0.20206 17 8 C 1S 0.37794 0.37391 18 1PX 0.07110 -0.11205 19 1PY 0.14816 -0.09301 20 1PZ 0.03192 0.12933 21 9 H 1S -0.32701 -0.12865 22 10 H 1S -0.13792 -0.39708 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.13039 2 1PX -0.03874 1.09415 3 1PY -0.07044 -0.05247 1.09179 4 1PZ 0.03638 -0.00728 0.01488 1.01230 5 2 H 1S 0.56334 -0.79711 0.08334 0.08528 0.84964 6 3 H 1S 0.55080 0.28265 -0.69884 -0.30205 -0.00887 7 4 C 1S 0.31025 0.31530 0.41597 -0.00261 -0.01499 8 1PX -0.27502 -0.12219 -0.35293 0.02204 -0.00444 9 1PY -0.41042 -0.36170 -0.36280 -0.04338 0.01099 10 1PZ 0.10455 0.14571 -0.22593 0.91320 -0.01916 11 5 H 1S -0.00393 -0.00438 -0.02301 -0.01459 -0.02073 12 6 C 1S -0.00414 -0.02260 0.00631 0.00450 0.05268 13 1PX 0.01322 0.03368 0.01441 -0.00906 -0.07771 14 1PY 0.01338 0.00165 0.00497 0.01027 -0.00845 15 1PZ 0.00124 0.00049 -0.01288 0.00364 0.00076 16 7 H 1S 0.04224 0.03847 0.03364 0.01997 -0.01354 17 8 C 1S -0.01182 -0.00451 -0.00648 0.02857 0.00413 18 1PX 0.00451 -0.00399 0.01331 -0.04142 0.00057 19 1PY -0.00647 -0.01331 0.01121 -0.07477 -0.00198 20 1PZ -0.02857 -0.04142 0.07478 -0.23322 0.00643 21 9 H 1S 0.00413 -0.00057 -0.00198 -0.00643 0.00764 22 10 H 1S 0.00179 0.00866 0.00447 -0.00642 -0.00144 6 7 8 9 10 6 3 H 1S 0.84020 7 4 C 1S 0.01240 1.10682 8 1PX 0.00645 -0.01387 0.97766 9 1PY 0.00648 0.05651 -0.02991 1.05507 10 1PZ -0.05286 -0.00337 0.00255 0.03304 0.97680 11 5 H 1S 0.08409 0.55608 -0.32330 0.74077 0.06799 12 6 C 1S -0.01748 0.27040 0.47717 -0.03357 -0.02611 13 1PX 0.02429 -0.47716 -0.66221 0.03479 0.04425 14 1PY -0.00100 -0.03355 -0.03477 0.08571 -0.00130 15 1PZ 0.00732 0.02611 0.04425 0.00129 0.26561 16 7 H 1S 0.00496 -0.02456 -0.02457 0.00623 -0.00073 17 8 C 1S 0.00178 -0.00414 -0.01321 0.01338 -0.00124 18 1PX -0.00865 0.02260 0.03368 -0.00165 0.00049 19 1PY 0.00448 0.00631 -0.01441 0.00497 0.01289 20 1PZ 0.00642 -0.00450 -0.00906 -0.01027 0.00366 21 9 H 1S -0.00144 0.05268 0.07771 -0.00846 -0.00076 22 10 H 1S 0.01675 -0.01749 -0.02430 -0.00100 -0.00732 11 12 13 14 15 11 5 H 1S 0.86518 12 6 C 1S -0.02455 1.10681 13 1PX 0.02457 0.01386 0.97767 14 1PY 0.00623 0.05650 0.02991 1.05508 15 1PZ 0.00073 0.00337 0.00255 -0.03304 0.97683 16 7 H 1S -0.01370 0.55607 0.32332 0.74077 -0.06797 17 8 C 1S 0.04224 0.31026 0.27502 -0.41044 -0.10455 18 1PX -0.03846 -0.31529 -0.12217 0.36169 0.14570 19 1PY 0.03364 0.41598 0.35292 -0.36280 0.22588 20 1PZ -0.01997 0.00261 0.02205 0.04335 0.91322 21 9 H 1S -0.01354 -0.01499 0.00444 0.01099 0.01916 22 10 H 1S 0.00496 0.01240 -0.00645 0.00648 0.05287 16 17 18 19 20 16 7 H 1S 0.86518 17 8 C 1S -0.00392 1.13041 18 1PX 0.00438 0.03875 1.09414 19 1PY -0.02301 -0.07046 0.05246 1.09180 20 1PZ 0.01459 -0.03637 -0.00728 -0.01488 1.01227 21 9 H 1S -0.02072 0.56339 0.79709 0.08325 -0.08524 22 10 H 1S 0.08410 0.55073 -0.28275 -0.69886 0.30202 21 22 21 9 H 1S 0.84964 22 10 H 1S -0.00889 0.84017 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.13039 2 1PX 0.00000 1.09415 3 1PY 0.00000 0.00000 1.09179 4 1PZ 0.00000 0.00000 0.00000 1.01230 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84964 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 0.84020 7 4 C 1S 0.00000 1.10682 8 1PX 0.00000 0.00000 0.97766 9 1PY 0.00000 0.00000 0.00000 1.05507 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.97680 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 0.86518 12 6 C 1S 0.00000 1.10681 13 1PX 0.00000 0.00000 0.97767 14 1PY 0.00000 0.00000 0.00000 1.05508 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97683 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 0.86518 17 8 C 1S 0.00000 1.13041 18 1PX 0.00000 0.00000 1.09414 19 1PY 0.00000 0.00000 0.00000 1.09180 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.01227 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 0.84964 22 10 H 1S 0.00000 0.84017 Gross orbital populations: 1 1 1 C 1S 1.13039 2 1PX 1.09415 3 1PY 1.09179 4 1PZ 1.01230 5 2 H 1S 0.84964 6 3 H 1S 0.84020 7 4 C 1S 1.10682 8 1PX 0.97766 9 1PY 1.05507 10 1PZ 0.97680 11 5 H 1S 0.86518 12 6 C 1S 1.10681 13 1PX 0.97767 14 1PY 1.05508 15 1PZ 0.97683 16 7 H 1S 0.86518 17 8 C 1S 1.13041 18 1PX 1.09414 19 1PY 1.09180 20 1PZ 1.01227 21 9 H 1S 0.84964 22 10 H 1S 0.84017 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.328636 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.849641 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.840195 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.116343 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865182 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.116391 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 0.865181 0.000000 0.000000 0.000000 8 C 0.000000 4.328622 0.000000 0.000000 9 H 0.000000 0.000000 0.849638 0.000000 10 H 0.000000 0.000000 0.000000 0.840171 Mulliken charges: 1 1 C -0.328636 2 H 0.150359 3 H 0.159805 4 C -0.116343 5 H 0.134818 6 C -0.116391 7 H 0.134819 8 C -0.328622 9 H 0.150362 10 H 0.159829 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018473 4 C 0.018475 6 C 0.018428 8 C -0.018430 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.4010 Z= 0.0001 Tot= 0.4010 N-N= 7.055118121333D+01 E-N=-1.142307491386D+02 KE=-1.308175655542D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034864 -1.014462 2 O -0.947595 -0.923859 3 O -0.802384 -0.785831 4 O -0.669073 -0.661194 5 O -0.621661 -0.584836 6 O -0.536642 -0.468274 7 O -0.530504 -0.503857 8 O -0.469419 -0.443490 9 O -0.448596 -0.433832 10 O -0.415398 -0.389253 11 O -0.344846 -0.331990 12 V 0.002485 -0.254921 13 V 0.067078 -0.212018 14 V 0.160588 -0.166221 15 V 0.187105 -0.179212 16 V 0.207478 -0.142240 17 V 0.215293 -0.219042 18 V 0.217689 -0.180192 19 V 0.230663 -0.198384 20 V 0.232080 -0.181810 21 V 0.233899 -0.196586 22 V 0.241654 -0.186301 Total kinetic energy from orbitals=-1.308175655542D+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 -0.005138446 0.008579290 -0.039173333 2 1 0.005872415 -0.000004321 0.005027332 3 1 0.009986901 -0.012158712 0.019638474 4 6 -0.001133155 0.006373873 0.014259892 5 1 -0.003705290 0.004897401 0.009809014 6 6 -0.006485300 -0.000557036 -0.014262020 7 1 -0.005701315 0.002292369 -0.009808415 8 6 -0.009555213 0.002624608 0.039218278 9 1 0.001545430 -0.005664317 -0.005027699 10 1 0.014313973 -0.006383156 -0.019681523 ------------------------------------------------------------------- Cartesian Forces: Max 0.039218278 RMS 0.013435644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023467660 RMS 0.010521505 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 --- 0.01148 0.02042 0.02042 0.02891 0.02891 Eigenvalues --- 0.03792 0.03792 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.34924 0.34925 0.35208 0.35232 0.35399 Eigenvalues --- 0.35402 0.35610 0.57342 0.57350 RFO step: Lambda=-3.54723749D-02 EMin= 1.14833816D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.10423651 RMS(Int)= 0.03682855 Iteration 2 RMS(Cart)= 0.04223951 RMS(Int)= 0.01063609 Iteration 3 RMS(Cart)= 0.00222116 RMS(Int)= 0.01038417 Iteration 4 RMS(Cart)= 0.00001834 RMS(Int)= 0.01038415 Iteration 5 RMS(Cart)= 0.00000032 RMS(Int)= 0.01038415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05032 -0.00367 0.00000 -0.00943 -0.00943 2.04089 R2 2.05300 0.00086 0.00000 0.00222 0.00222 2.05522 R3 2.53108 0.00629 0.00000 0.01033 0.01033 2.54141 R4 2.05797 0.00468 0.00000 0.01216 0.01216 2.07013 R5 2.77996 -0.00968 0.00000 -0.02472 -0.02472 2.75524 R6 2.05799 0.00468 0.00000 0.01216 0.01216 2.07015 R7 2.53101 0.00633 0.00000 0.01039 0.01039 2.54141 R8 2.05027 -0.00367 0.00000 -0.00942 -0.00942 2.04085 R9 2.05339 0.00077 0.00000 0.00197 0.00197 2.05536 A1 2.03195 -0.00930 0.00000 -0.00789 -0.03234 1.99961 A2 2.12976 0.00046 0.00000 0.03654 0.01233 2.14210 A3 2.00182 0.02346 0.00000 0.15496 0.13074 2.13256 A4 2.05682 0.00804 0.00000 0.03637 0.03624 2.09306 A5 2.22117 -0.00789 0.00000 -0.03088 -0.03101 2.19016 A6 2.00519 -0.00015 0.00000 -0.00549 -0.00561 1.99957 A7 2.00521 -0.00015 0.00000 -0.00552 -0.00564 1.99957 A8 2.22122 -0.00789 0.00000 -0.03090 -0.03103 2.19019 A9 2.05676 0.00805 0.00000 0.03642 0.03629 2.09304 A10 2.12985 0.00046 0.00000 0.03654 0.01233 2.14218 A11 2.00166 0.02347 0.00000 0.15501 0.13079 2.13245 A12 2.03203 -0.00931 0.00000 -0.00794 -0.03239 1.99964 D1 -0.06853 -0.00583 0.00000 -0.06249 -0.06376 -0.13229 D2 3.07306 -0.00757 0.00000 -0.09373 -0.09534 2.97772 D3 2.54812 0.02141 0.00000 0.30866 0.31026 2.85838 D4 -0.59347 0.01966 0.00000 0.27741 0.27868 -0.31479 D5 3.14159 -0.00031 0.00000 -0.00664 -0.00664 3.13496 D6 0.00000 0.00139 0.00000 0.02383 0.02347 0.02347 D7 0.00000 -0.00201 0.00000 -0.03709 -0.03674 -0.03674 D8 3.14159 -0.00031 0.00000 -0.00663 -0.00663 3.13496 D9 3.07312 -0.00758 0.00000 -0.09375 -0.09536 2.97776 D10 -0.59338 0.01966 0.00000 0.27739 0.27866 -0.31472 D11 -0.06847 -0.00583 0.00000 -0.06250 -0.06377 -0.13224 D12 2.54821 0.02141 0.00000 0.30864 0.31025 2.85846 Item Value Threshold Converged? Maximum Force 0.023468 0.000450 NO RMS Force 0.010522 0.000300 NO Maximum Displacement 0.445418 0.001800 NO RMS Displacement 0.137617 0.001200 NO Predicted change in Energy=-2.586730D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.339783 1.034433 -0.061821 2 1 0 -3.029928 0.209128 0.032807 3 1 0 -1.322434 0.746262 -0.316330 4 6 0 -2.735135 2.319604 -0.036053 5 1 0 -3.803220 2.562964 -0.040318 6 6 0 -1.850197 3.476098 0.036060 7 1 0 -2.364320 4.443428 0.040296 8 6 0 -0.506363 3.430497 0.061856 9 1 0 0.109868 4.312344 -0.032729 10 1 0 0.037693 2.523736 0.316356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079992 0.000000 3 H 1.087574 1.823717 0.000000 4 C 1.344854 2.132076 2.132999 0.000000 5 H 2.116251 2.478683 3.087213 1.095466 0.000000 6 C 2.492189 3.473452 2.802626 1.458011 2.157300 7 H 3.410612 4.286301 3.857686 2.157304 2.369192 8 C 3.019577 4.092241 2.830920 2.492207 3.410618 9 H 4.092229 5.167107 3.853421 3.473481 4.286332 10 H 2.830801 3.853324 2.325866 2.802577 3.857637 6 7 8 9 10 6 C 0.000000 7 H 1.095476 0.000000 8 C 1.344854 2.116246 0.000000 9 H 2.132110 2.478734 1.079973 0.000000 10 H 2.133000 3.087247 1.087650 1.823784 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 -1.509777 -0.514957 -0.001987 2 1 0 -2.580011 -0.468394 0.135176 3 1 0 -1.130797 -1.498025 -0.271744 4 6 0 -0.728972 0.580007 -0.007164 5 1 0 -1.184577 1.576140 0.006655 6 6 0 0.728969 0.580003 0.007163 7 1 0 1.184578 1.576143 -0.006663 8 6 0 1.509797 -0.514946 0.001987 9 1 0 2.580021 -0.468449 -0.135133 10 1 0 1.130685 -1.498055 0.271717 --------------------------------------------------------------------- Rotational constants (GHZ): 20.5549210 5.8445394 4.5659979 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 70.6229451049 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:\Y3T1\Computational - Transition State\Exercise 1\butadiene_struc_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000419 -0.000007 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.523984944133E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 1.0040 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 -0.001178155 0.010382966 -0.012295434 2 1 0.000927225 0.000049318 -0.001859578 3 1 -0.001728051 -0.000900284 0.009588902 4 6 -0.001250091 -0.013312309 0.009416259 5 1 0.000100328 -0.000311318 0.004421968 6 6 0.012523920 0.004701493 -0.009417476 7 1 0.000327701 -0.000019011 -0.004420575 8 6 -0.010323269 -0.001622433 0.012301947 9 1 0.000195042 -0.000904033 0.001858612 10 1 0.000405350 0.001935611 -0.009594625 ------------------------------------------------------------------- Cartesian Forces: Max 0.013312309 RMS 0.006571785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009607880 RMS 0.003941762 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= -2.15D-02 DEPred=-2.59D-02 R= 8.33D-01 TightC=F SS= 1.41D+00 RLast= 6.47D-01 DXNew= 5.0454D-01 1.9411D+00 Trust test= 8.33D-01 RLast= 6.47D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01148 0.02060 0.02063 0.02616 0.02891 Eigenvalues --- 0.02952 0.04916 0.15150 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16049 0.21841 0.22001 Eigenvalues --- 0.34870 0.34924 0.35217 0.35255 0.35376 Eigenvalues --- 0.35401 0.36128 0.57346 0.59102 RFO step: Lambda=-6.01534440D-03 EMin= 1.14838041D-02 Quartic linear search produced a step of 0.43580. Iteration 1 RMS(Cart)= 0.08775344 RMS(Int)= 0.02093801 Iteration 2 RMS(Cart)= 0.02155437 RMS(Int)= 0.00569754 Iteration 3 RMS(Cart)= 0.00064551 RMS(Int)= 0.00566189 Iteration 4 RMS(Cart)= 0.00000253 RMS(Int)= 0.00566189 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00566189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04089 -0.00079 -0.00411 0.00024 -0.00387 2.03702 R2 2.05522 -0.00362 0.00097 -0.01513 -0.01416 2.04105 R3 2.54141 -0.00960 0.00450 -0.02711 -0.02261 2.51880 R4 2.07013 -0.00018 0.00530 -0.00508 0.00022 2.07036 R5 2.75524 0.00469 -0.01077 0.02717 0.01640 2.77164 R6 2.07015 -0.00019 0.00530 -0.00509 0.00021 2.07036 R7 2.54141 -0.00961 0.00453 -0.02714 -0.02261 2.51880 R8 2.04085 -0.00079 -0.00410 0.00025 -0.00386 2.03700 R9 2.05536 -0.00366 0.00086 -0.01519 -0.01433 2.04103 A1 1.99961 -0.00201 -0.01409 0.00893 -0.01844 1.98116 A2 2.14210 -0.00032 0.00537 0.00362 -0.00428 2.13782 A3 2.13256 0.00310 0.05698 -0.01216 0.03154 2.16411 A4 2.09306 0.00023 0.01579 -0.01211 0.00333 2.09640 A5 2.19016 -0.00082 -0.01351 0.00662 -0.00725 2.18291 A6 1.99957 0.00060 -0.00245 0.00700 0.00420 2.00377 A7 1.99957 0.00061 -0.00246 0.00702 0.00421 2.00377 A8 2.19019 -0.00082 -0.01352 0.00660 -0.00728 2.18291 A9 2.09304 0.00024 0.01581 -0.01210 0.00336 2.09640 A10 2.14218 -0.00032 0.00537 0.00356 -0.00434 2.13784 A11 2.13245 0.00311 0.05700 -0.01211 0.03162 2.16408 A12 1.99964 -0.00201 -0.01412 0.00892 -0.01847 1.98117 D1 -0.13229 0.00098 -0.02779 0.09072 0.06310 -0.06919 D2 2.97772 0.00177 -0.04155 0.15267 0.11113 3.08885 D3 2.85838 0.00733 0.13521 0.09467 0.22988 3.08827 D4 -0.31479 0.00812 0.12145 0.15662 0.27791 -0.03688 D5 3.13496 -0.00019 -0.00289 -0.00994 -0.01283 3.12213 D6 0.02347 -0.00093 0.01023 -0.06868 -0.05861 -0.03514 D7 -0.03674 0.00056 -0.01601 0.04879 0.03294 -0.00380 D8 3.13496 -0.00019 -0.00289 -0.00995 -0.01284 3.12212 D9 2.97776 0.00177 -0.04156 0.15265 0.11109 3.08885 D10 -0.31472 0.00812 0.12144 0.15656 0.27784 -0.03688 D11 -0.13224 0.00098 -0.02779 0.09069 0.06305 -0.06919 D12 2.85846 0.00733 0.13521 0.09460 0.22980 3.08826 Item Value Threshold Converged? Maximum Force 0.009608 0.000450 NO RMS Force 0.003942 0.000300 NO Maximum Displacement 0.395788 0.001800 NO RMS Displacement 0.106827 0.001200 NO Predicted change in Energy=-4.594628D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.338703 1.047144 -0.069017 2 1 0 -3.030431 0.220522 -0.056067 3 1 0 -1.303312 0.742022 -0.106888 4 6 0 -2.740144 2.317362 -0.024392 5 1 0 -3.809162 2.556792 -0.037808 6 6 0 -1.849337 3.481517 0.024404 7 1 0 -2.359897 4.450773 0.037802 8 6 0 -0.518348 3.426087 0.069050 9 1 0 0.098723 4.309825 0.056103 10 1 0 0.046792 2.506452 0.106940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077943 0.000000 3 H 1.080078 1.804851 0.000000 4 C 1.332891 2.117075 2.133773 0.000000 5 H 2.107667 2.462704 3.094745 1.095585 0.000000 6 C 2.484829 3.469228 2.796464 1.466688 2.167925 7 H 3.405371 4.284093 3.859034 2.167926 2.386053 8 C 2.998687 4.074538 2.802022 2.484830 3.405370 9 H 4.074529 5.150397 3.836859 3.469230 4.284099 10 H 2.801986 3.836841 2.231976 2.796429 3.858998 6 7 8 9 10 6 C 0.000000 7 H 1.095587 0.000000 8 C 1.332891 2.107668 0.000000 9 H 2.117082 2.462725 1.077932 0.000000 10 H 2.133745 3.094724 1.080068 1.804837 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 -1.499313 -0.511255 -0.009261 2 1 0 -2.574780 -0.464240 0.046615 3 1 0 -1.114247 -1.518953 -0.062536 4 6 0 -0.733327 0.579463 0.004845 5 1 0 -1.192986 1.573945 0.009769 6 6 0 0.733329 0.579462 -0.004845 7 1 0 1.192988 1.573947 -0.009769 8 6 0 1.499316 -0.511254 0.009261 9 1 0 2.574774 -0.464269 -0.046611 10 1 0 1.114221 -1.518930 0.062538 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7014085 5.9035388 4.5948100 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 70.7741117131 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:\Y3T1\Computational - Transition State\Exercise 1\butadiene_struc_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000102 -0.000001 Ang= 0.01 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) = 0.472243541581E-01 A.U. after 12 cycles NFock= 11 Conv=0.54D-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 0.000712915 -0.002549791 0.001085420 2 1 -0.000391327 -0.001841927 -0.001677611 3 1 0.000254781 -0.000279799 0.000851173 4 6 -0.001987618 0.002858148 -0.000336060 5 1 0.000512648 0.000638828 0.001541931 6 6 -0.003280594 0.001175278 0.000335895 7 1 -0.000482216 -0.000662505 -0.001541995 8 6 0.002642509 -0.000024258 -0.001085066 9 1 0.001676853 0.000863566 0.001677367 10 1 0.000342048 -0.000177541 -0.000851054 ------------------------------------------------------------------- Cartesian Forces: Max 0.003280594 RMS 0.001430701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004618572 RMS 0.001464947 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -5.17D-03 DEPred=-4.59D-03 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 5.50D-01 DXNew= 8.4853D-01 1.6491D+00 Trust test= 1.13D+00 RLast= 5.50D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01148 0.02062 0.02087 0.02189 0.02891 Eigenvalues --- 0.02891 0.04736 0.15082 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16144 0.21924 0.22000 Eigenvalues --- 0.34892 0.34924 0.35219 0.35321 0.35400 Eigenvalues --- 0.35466 0.36059 0.57346 0.62039 RFO step: Lambda=-5.11718363D-04 EMin= 1.14802540D-02 Quartic linear search produced a step of 0.11379. Iteration 1 RMS(Cart)= 0.02868463 RMS(Int)= 0.00058012 Iteration 2 RMS(Cart)= 0.00059874 RMS(Int)= 0.00018353 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00018353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03702 0.00164 -0.00044 0.00512 0.00468 2.04170 R2 2.04105 0.00029 -0.00161 0.00178 0.00017 2.04122 R3 2.51880 0.00462 -0.00257 0.01048 0.00791 2.52671 R4 2.07036 -0.00038 0.00003 -0.00089 -0.00087 2.06949 R5 2.77164 0.00143 0.00187 0.00287 0.00473 2.77637 R6 2.07036 -0.00038 0.00002 -0.00089 -0.00087 2.06949 R7 2.51880 0.00462 -0.00257 0.01049 0.00792 2.52671 R8 2.03700 0.00165 -0.00044 0.00513 0.00469 2.04169 R9 2.04103 0.00030 -0.00163 0.00181 0.00018 2.04121 A1 1.98116 -0.00077 -0.00210 -0.00582 -0.00834 1.97282 A2 2.13782 0.00118 -0.00049 0.00802 0.00711 2.14492 A3 2.16411 -0.00040 0.00359 -0.00184 0.00132 2.16543 A4 2.09640 0.00036 0.00038 0.00426 0.00459 2.10098 A5 2.18291 0.00095 -0.00083 0.00442 0.00355 2.18645 A6 2.00377 -0.00130 0.00048 -0.00846 -0.00804 1.99574 A7 2.00377 -0.00130 0.00048 -0.00846 -0.00804 1.99574 A8 2.18291 0.00095 -0.00083 0.00442 0.00354 2.18645 A9 2.09640 0.00036 0.00038 0.00426 0.00459 2.10099 A10 2.13784 0.00118 -0.00049 0.00800 0.00708 2.14492 A11 2.16408 -0.00040 0.00360 -0.00182 0.00135 2.16543 A12 1.98117 -0.00077 -0.00210 -0.00582 -0.00835 1.97282 D1 -0.06919 0.00154 0.00718 0.05477 0.06196 -0.00723 D2 3.08885 0.00131 0.01265 0.03773 0.05036 3.13921 D3 3.08827 0.00084 0.02616 0.02489 0.05106 3.13933 D4 -0.03688 0.00061 0.03162 0.00786 0.03946 0.00258 D5 3.12213 -0.00006 -0.00146 -0.00432 -0.00578 3.11635 D6 -0.03514 0.00017 -0.00667 0.01201 0.00531 -0.02983 D7 -0.00380 -0.00029 0.00375 -0.02065 -0.01687 -0.02066 D8 3.12212 -0.00006 -0.00146 -0.00432 -0.00578 3.11635 D9 3.08885 0.00131 0.01264 0.03772 0.05035 3.13920 D10 -0.03688 0.00061 0.03162 0.00786 0.03946 0.00258 D11 -0.06919 0.00154 0.00718 0.05476 0.06195 -0.00724 D12 3.08826 0.00084 0.02615 0.02490 0.05106 3.13933 Item Value Threshold Converged? Maximum Force 0.004619 0.000450 NO RMS Force 0.001465 0.000300 NO Maximum Displacement 0.085224 0.001800 NO RMS Displacement 0.028663 0.001200 NO Predicted change in Energy=-3.133175D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.343577 1.040936 -0.060132 2 1 0 -3.034944 0.211178 -0.088737 3 1 0 -1.309271 0.729527 -0.061789 4 6 0 -2.741630 2.316801 -0.021383 5 1 0 -3.808384 2.564443 -0.024237 6 6 0 -1.849184 3.483093 0.021397 7 1 0 -2.367074 4.448019 0.024232 8 6 0 -0.513628 3.432400 0.060168 9 1 0 0.106551 4.316629 0.088759 10 1 0 0.057322 2.515468 0.061848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080419 0.000000 3 H 1.080170 1.802043 0.000000 4 C 1.337078 2.127021 2.138392 0.000000 5 H 2.113770 2.477948 3.100628 1.095126 0.000000 6 C 2.493031 3.481894 2.807233 1.469193 2.164363 7 H 3.408208 4.290645 3.866980 2.164362 2.372252 8 C 3.013683 4.093346 2.820186 2.493031 3.408210 9 H 4.093343 5.172545 3.859342 3.481893 4.290646 10 H 2.820185 3.859345 2.252211 2.807228 3.866975 6 7 8 9 10 6 C 0.000000 7 H 1.095126 0.000000 8 C 1.337080 2.113773 0.000000 9 H 2.127021 2.477953 1.080417 0.000000 10 H 2.138387 3.100624 1.080163 1.802034 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 -1.506834 -0.511471 -0.004648 2 1 0 -2.586265 -0.466652 0.006516 3 1 0 -1.125920 -1.522127 -0.020357 4 6 0 -0.734575 0.579989 0.005672 5 1 0 -1.185968 1.577664 0.019464 6 6 0 0.734575 0.579991 -0.005672 7 1 0 1.185965 1.577667 -0.019464 8 6 0 1.506835 -0.511472 0.004649 9 1 0 2.586263 -0.466654 -0.006528 10 1 0 1.125922 -1.522120 0.020361 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6543782 5.8547789 4.5619438 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 70.6667717117 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:\Y3T1\Computational - Transition State\Exercise 1\butadiene_struc_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000021 -0.000001 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) = 0.469290090233E-01 A.U. after 11 cycles NFock= 10 Conv=0.28D-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 -0.001171626 0.002105065 0.000477486 2 1 -0.000026799 0.000001025 -0.000170481 3 1 0.000151325 0.000376088 -0.000071030 4 6 0.001308585 -0.001469496 -0.000413524 5 1 0.000420386 -0.000121619 0.000153267 6 6 0.001761930 -0.000878909 0.000413932 7 1 0.000227685 -0.000374044 -0.000153399 8 6 -0.002342585 0.000582468 -0.000478303 9 1 -0.000007420 0.000026883 0.000170955 10 1 -0.000321482 -0.000247461 0.000071097 ------------------------------------------------------------------- Cartesian Forces: Max 0.002342585 RMS 0.000836817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002689013 RMS 0.000720091 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 3 4 DE= -2.95D-04 DEPred=-3.13D-04 R= 9.43D-01 TightC=F SS= 1.41D+00 RLast= 1.49D-01 DXNew= 1.4270D+00 4.4588D-01 Trust test= 9.43D-01 RLast= 1.49D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01145 0.01898 0.02067 0.02241 0.02891 Eigenvalues --- 0.02891 0.04679 0.15024 0.15874 0.16000 Eigenvalues --- 0.16000 0.16000 0.16044 0.21982 0.22000 Eigenvalues --- 0.34750 0.34924 0.35219 0.35280 0.35401 Eigenvalues --- 0.35478 0.36691 0.57346 0.71886 RFO step: Lambda=-3.31421196D-05 EMin= 1.14490175D-02 Quartic linear search produced a step of -0.04223. Iteration 1 RMS(Cart)= 0.00381192 RMS(Int)= 0.00000601 Iteration 2 RMS(Cart)= 0.00001025 RMS(Int)= 0.00000157 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04170 0.00002 -0.00020 0.00053 0.00033 2.04203 R2 2.04122 0.00004 -0.00001 0.00029 0.00028 2.04151 R3 2.52671 -0.00269 -0.00033 -0.00342 -0.00376 2.52295 R4 2.06949 -0.00044 0.00004 -0.00125 -0.00122 2.06827 R5 2.77637 -0.00112 -0.00020 -0.00282 -0.00302 2.77335 R6 2.06949 -0.00044 0.00004 -0.00125 -0.00122 2.06827 R7 2.52671 -0.00269 -0.00033 -0.00343 -0.00376 2.52295 R8 2.04169 0.00002 -0.00020 0.00054 0.00034 2.04203 R9 2.04121 0.00004 -0.00001 0.00030 0.00030 2.04151 A1 1.97282 0.00029 0.00035 0.00085 0.00120 1.97403 A2 2.14492 0.00025 -0.00030 0.00219 0.00189 2.14681 A3 2.16543 -0.00053 -0.00006 -0.00302 -0.00308 2.16235 A4 2.10098 0.00003 -0.00019 0.00065 0.00045 2.10144 A5 2.18645 -0.00010 -0.00015 -0.00010 -0.00025 2.18620 A6 1.99574 0.00007 0.00034 -0.00053 -0.00019 1.99555 A7 1.99574 0.00007 0.00034 -0.00053 -0.00019 1.99555 A8 2.18645 -0.00010 -0.00015 -0.00010 -0.00025 2.18620 A9 2.10099 0.00003 -0.00019 0.00065 0.00045 2.10144 A10 2.14492 0.00025 -0.00030 0.00218 0.00188 2.14681 A11 2.16543 -0.00053 -0.00006 -0.00302 -0.00308 2.16235 A12 1.97282 0.00029 0.00035 0.00085 0.00121 1.97403 D1 -0.00723 0.00019 -0.00262 0.01063 0.00801 0.00078 D2 3.13921 0.00011 -0.00213 0.00449 0.00237 3.14158 D3 3.13933 -0.00003 -0.00216 0.00608 0.00393 -3.13993 D4 0.00258 -0.00011 -0.00167 -0.00005 -0.00172 0.00086 D5 3.11635 -0.00002 0.00024 -0.00262 -0.00237 3.11397 D6 -0.02983 0.00005 -0.00022 0.00319 0.00297 -0.02687 D7 -0.02066 -0.00010 0.00071 -0.00843 -0.00772 -0.02838 D8 3.11635 -0.00002 0.00024 -0.00262 -0.00238 3.11397 D9 3.13920 0.00011 -0.00213 0.00450 0.00238 3.14158 D10 0.00258 -0.00011 -0.00167 -0.00005 -0.00172 0.00086 D11 -0.00724 0.00019 -0.00262 0.01064 0.00802 0.00078 D12 3.13933 -0.00003 -0.00216 0.00608 0.00392 -3.13994 Item Value Threshold Converged? Maximum Force 0.002689 0.000450 NO RMS Force 0.000720 0.000300 NO Maximum Displacement 0.010790 0.001800 NO RMS Displacement 0.003819 0.001200 NO Predicted change in Energy=-1.716748D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.342947 1.043236 -0.059303 2 1 0 -3.032628 0.211951 -0.090786 3 1 0 -1.307464 0.735236 -0.060658 4 6 0 -2.740734 2.317136 -0.021787 5 1 0 -3.806846 2.564720 -0.021047 6 6 0 -1.849273 3.482140 0.021799 7 1 0 -2.366937 4.446461 0.021041 8 6 0 -0.515685 3.431191 0.059336 9 1 0 0.106407 4.314195 0.090816 10 1 0 0.052288 2.512227 0.060714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080596 0.000000 3 H 1.080320 1.803033 0.000000 4 C 1.335089 2.126445 2.134990 0.000000 5 H 2.111723 2.477862 3.097659 1.094482 0.000000 6 C 2.489688 3.479532 2.801042 1.467596 2.162310 7 H 3.404258 4.287975 3.860356 2.162310 2.369823 8 C 3.009201 4.089138 2.812380 2.489688 3.404258 9 H 4.089138 5.168649 3.851094 3.479532 4.287975 10 H 2.812381 3.851095 2.240837 2.801043 3.860357 6 7 8 9 10 6 C 0.000000 7 H 1.094482 0.000000 8 C 1.335090 2.111724 0.000000 9 H 2.126445 2.477861 1.080595 0.000000 10 H 2.134990 3.097659 1.080319 1.803033 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 -1.504595 -0.510703 -0.004144 2 1 0 -2.584322 -0.468151 0.003977 3 1 0 -1.120246 -1.520223 -0.019615 4 6 0 -0.733780 0.579352 0.005121 5 1 0 -1.184700 1.576480 0.022419 6 6 0 0.733780 0.579353 -0.005121 7 1 0 1.184699 1.576480 -0.022417 8 6 0 1.504595 -0.510704 0.004144 9 1 0 2.584321 -0.468150 -0.003979 10 1 0 1.120247 -1.520222 0.019618 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6993065 5.8712377 4.5741187 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 70.7121816621 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:\Y3T1\Computational - Transition State\Exercise 1\butadiene_struc_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000004 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) = 0.469143430405E-01 A.U. after 9 cycles NFock= 8 Conv=0.74D-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 -0.000290692 -0.000464842 0.000045541 2 1 0.000047141 0.000031968 -0.000018746 3 1 0.000191336 0.000025386 -0.000072321 4 6 -0.000284241 -0.000141234 0.000147629 5 1 -0.000089637 -0.000008068 -0.000062545 6 6 0.000062668 0.000310949 -0.000147506 7 1 -0.000015600 0.000088695 0.000062406 8 6 0.000371680 0.000402569 -0.000045372 9 1 -0.000018338 -0.000053734 0.000018753 10 1 0.000025683 -0.000191688 0.000072162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000464842 RMS 0.000179454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000699638 RMS 0.000173113 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 3 4 5 DE= -1.47D-05 DEPred=-1.72D-05 R= 8.54D-01 TightC=F SS= 1.41D+00 RLast= 1.81D-02 DXNew= 1.4270D+00 5.4207D-02 Trust test= 8.54D-01 RLast= 1.81D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.01125 0.02067 0.02094 0.02250 0.02891 Eigenvalues --- 0.02891 0.04530 0.13704 0.15860 0.16000 Eigenvalues --- 0.16000 0.16000 0.16092 0.22000 0.22019 Eigenvalues --- 0.34536 0.34924 0.35220 0.35400 0.35428 Eigenvalues --- 0.35537 0.39578 0.57346 0.79690 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.50904552D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.87187 0.12813 Iteration 1 RMS(Cart)= 0.00185798 RMS(Int)= 0.00000218 Iteration 2 RMS(Cart)= 0.00000264 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04203 -0.00005 -0.00004 -0.00010 -0.00014 2.04189 R2 2.04151 0.00018 -0.00004 0.00053 0.00050 2.04201 R3 2.52295 0.00037 0.00048 -0.00017 0.00031 2.52326 R4 2.06827 0.00009 0.00016 -0.00002 0.00014 2.06841 R5 2.77335 0.00070 0.00039 0.00101 0.00139 2.77475 R6 2.06827 0.00009 0.00016 -0.00002 0.00014 2.06841 R7 2.52295 0.00037 0.00048 -0.00018 0.00031 2.52326 R8 2.04203 -0.00005 -0.00004 -0.00010 -0.00014 2.04189 R9 2.04151 0.00018 -0.00004 0.00054 0.00050 2.04201 A1 1.97403 0.00004 -0.00015 0.00056 0.00040 1.97443 A2 2.14681 0.00007 -0.00024 0.00073 0.00049 2.14729 A3 2.16235 -0.00012 0.00039 -0.00128 -0.00089 2.16146 A4 2.10144 -0.00010 -0.00006 -0.00040 -0.00045 2.10098 A5 2.18620 0.00014 0.00003 0.00049 0.00052 2.18672 A6 1.99555 -0.00004 0.00002 -0.00009 -0.00007 1.99548 A7 1.99555 -0.00004 0.00002 -0.00009 -0.00007 1.99548 A8 2.18620 0.00014 0.00003 0.00049 0.00052 2.18672 A9 2.10144 -0.00010 -0.00006 -0.00040 -0.00046 2.10098 A10 2.14681 0.00007 -0.00024 0.00073 0.00049 2.14729 A11 2.16235 -0.00012 0.00039 -0.00128 -0.00089 2.16146 A12 1.97403 0.00004 -0.00015 0.00056 0.00040 1.97443 D1 0.00078 -0.00001 -0.00103 -0.00022 -0.00125 -0.00047 D2 3.14158 0.00005 -0.00030 0.00086 0.00056 -3.14105 D3 -3.13993 -0.00009 -0.00050 -0.00210 -0.00260 3.14066 D4 0.00086 -0.00004 0.00022 -0.00101 -0.00079 0.00007 D5 3.11397 -0.00002 0.00030 -0.00217 -0.00186 3.11211 D6 -0.02687 -0.00008 -0.00038 -0.00319 -0.00357 -0.03044 D7 -0.02838 0.00003 0.00099 -0.00114 -0.00015 -0.02853 D8 3.11397 -0.00002 0.00030 -0.00217 -0.00186 3.11211 D9 3.14158 0.00005 -0.00030 0.00086 0.00056 -3.14105 D10 0.00086 -0.00003 0.00022 -0.00101 -0.00079 0.00007 D11 0.00078 -0.00001 -0.00103 -0.00022 -0.00125 -0.00047 D12 -3.13994 -0.00009 -0.00050 -0.00209 -0.00259 3.14066 Item Value Threshold Converged? Maximum Force 0.000700 0.000450 NO RMS Force 0.000173 0.000300 YES Maximum Displacement 0.006026 0.001800 NO RMS Displacement 0.001859 0.001200 NO Predicted change in Energy=-1.468106D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.343666 1.042471 -0.059552 2 1 0 -3.033350 0.211254 -0.090225 3 1 0 -1.307804 0.734848 -0.063847 4 6 0 -2.740819 2.316706 -0.020956 5 1 0 -3.806984 2.564379 -0.019623 6 6 0 -1.848881 3.482335 0.020970 7 1 0 -2.366644 4.446684 0.019616 8 6 0 -0.515134 3.432086 0.059586 9 1 0 0.106891 4.315075 0.090256 10 1 0 0.052573 2.512656 0.063901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080521 0.000000 3 H 1.080584 1.803430 0.000000 4 C 1.335252 2.126806 2.134865 0.000000 5 H 2.111658 2.478042 3.097586 1.094555 0.000000 6 C 2.490830 3.480705 2.801543 1.468333 2.162974 7 H 3.405211 4.288990 3.860807 2.162974 2.370483 8 C 3.011309 4.091163 2.814010 2.490830 3.405211 9 H 4.091163 5.170594 3.852679 3.480704 4.288989 10 H 2.814009 3.852678 2.242219 2.801542 3.860807 6 7 8 9 10 6 C 0.000000 7 H 1.094555 0.000000 8 C 1.335252 2.111658 0.000000 9 H 2.126805 2.478041 1.080521 0.000000 10 H 2.134865 3.097586 1.080584 1.803430 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 -1.505648 -0.510568 -0.004440 2 1 0 -2.585293 -0.467971 0.004426 3 1 0 -1.120877 -1.520159 -0.022846 4 6 0 -0.734143 0.579188 0.005923 5 1 0 -1.185002 1.576412 0.023787 6 6 0 0.734143 0.579188 -0.005923 7 1 0 1.185003 1.576412 -0.023787 8 6 0 1.505648 -0.510568 0.004440 9 1 0 2.585293 -0.467971 -0.004428 10 1 0 1.120876 -1.520159 0.022847 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7063860 5.8641535 4.5702195 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 70.7013152097 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:\Y3T1\Computational - Transition State\Exercise 1\butadiene_struc_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000001 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) = 0.469126315855E-01 A.U. after 9 cycles NFock= 8 Conv=0.44D-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 -0.000095856 -0.000116905 -0.000018440 2 1 0.000039817 0.000048919 0.000002408 3 1 0.000064241 0.000011096 -0.000010867 4 6 0.000012844 0.000030081 0.000014654 5 1 -0.000019120 0.000029379 0.000019917 6 6 -0.000025774 -0.000020402 -0.000014692 7 1 -0.000033407 0.000010823 -0.000019902 8 6 0.000088007 0.000122996 0.000018418 9 1 -0.000036747 -0.000051270 -0.000002364 10 1 0.000005994 -0.000064718 0.000010868 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122996 RMS 0.000047931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000063118 RMS 0.000031790 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 3 4 5 6 DE= -1.71D-06 DEPred=-1.47D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 6.65D-03 DXNew= 1.4270D+00 1.9954D-02 Trust test= 1.17D+00 RLast= 6.65D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00920 0.02043 0.02067 0.02262 0.02891 Eigenvalues --- 0.02891 0.04492 0.12738 0.15862 0.16000 Eigenvalues --- 0.16000 0.16000 0.16418 0.22000 0.22441 Eigenvalues --- 0.34086 0.34835 0.34924 0.35220 0.35401 Eigenvalues --- 0.35500 0.43442 0.57346 0.78141 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-9.73217308D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.24298 -0.22163 -0.02135 Iteration 1 RMS(Cart)= 0.00203284 RMS(Int)= 0.00000203 Iteration 2 RMS(Cart)= 0.00000295 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04189 -0.00006 -0.00003 -0.00021 -0.00024 2.04165 R2 2.04201 0.00006 0.00013 0.00018 0.00031 2.04231 R3 2.52326 0.00006 -0.00001 0.00008 0.00008 2.52334 R4 2.06841 0.00003 0.00001 0.00007 0.00008 2.06849 R5 2.77475 0.00000 0.00027 -0.00014 0.00013 2.77488 R6 2.06841 0.00003 0.00001 0.00007 0.00008 2.06849 R7 2.52326 0.00006 -0.00001 0.00008 0.00008 2.52334 R8 2.04189 -0.00006 -0.00003 -0.00021 -0.00024 2.04165 R9 2.04201 0.00006 0.00013 0.00018 0.00031 2.04232 A1 1.97443 0.00002 0.00012 0.00016 0.00028 1.97471 A2 2.14729 0.00002 0.00016 0.00013 0.00029 2.14758 A3 2.16146 -0.00004 -0.00028 -0.00029 -0.00057 2.16089 A4 2.10098 0.00003 -0.00010 0.00024 0.00014 2.10113 A5 2.18672 0.00000 0.00012 -0.00006 0.00006 2.18679 A6 1.99548 -0.00002 -0.00002 -0.00018 -0.00020 1.99527 A7 1.99548 -0.00002 -0.00002 -0.00018 -0.00020 1.99527 A8 2.18672 0.00000 0.00012 -0.00006 0.00006 2.18679 A9 2.10098 0.00003 -0.00010 0.00024 0.00014 2.10113 A10 2.14729 0.00002 0.00016 0.00013 0.00029 2.14758 A11 2.16146 -0.00004 -0.00028 -0.00029 -0.00057 2.16089 A12 1.97443 0.00002 0.00012 0.00016 0.00028 1.97471 D1 -0.00047 0.00000 -0.00013 -0.00007 -0.00021 -0.00067 D2 -3.14105 0.00000 0.00019 -0.00002 0.00017 -3.14088 D3 3.14066 -0.00001 -0.00055 -0.00030 -0.00085 3.13981 D4 0.00007 -0.00001 -0.00023 -0.00025 -0.00048 -0.00040 D5 3.11211 -0.00003 -0.00050 -0.00289 -0.00339 3.10872 D6 -0.03044 -0.00003 -0.00080 -0.00294 -0.00375 -0.03419 D7 -0.02853 -0.00002 -0.00020 -0.00284 -0.00304 -0.03157 D8 3.11211 -0.00003 -0.00050 -0.00289 -0.00339 3.10871 D9 -3.14105 0.00000 0.00019 -0.00002 0.00017 -3.14088 D10 0.00007 -0.00001 -0.00023 -0.00025 -0.00047 -0.00040 D11 -0.00047 0.00000 -0.00013 -0.00007 -0.00021 -0.00067 D12 3.14066 -0.00001 -0.00055 -0.00030 -0.00085 3.13981 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.006183 0.001800 NO RMS Displacement 0.002033 0.001200 NO Predicted change in Energy=-2.780104D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.343767 1.042390 -0.060155 2 1 0 -3.033199 0.211092 -0.089865 3 1 0 -1.307586 0.735319 -0.067119 4 6 0 -2.740840 2.316653 -0.020255 5 1 0 -3.807000 2.564508 -0.016967 6 6 0 -1.848835 3.482369 0.020267 7 1 0 -2.366773 4.446665 0.016960 8 6 0 -0.515083 3.432204 0.060189 9 1 0 0.107087 4.314972 0.089899 10 1 0 0.052176 2.512323 0.067172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080397 0.000000 3 H 1.080746 1.803628 0.000000 4 C 1.335292 2.126901 2.134721 0.000000 5 H 2.111814 2.478437 3.097663 1.094595 0.000000 6 C 2.490967 3.480819 2.801227 1.468403 2.162929 7 H 3.405226 4.289011 3.860446 2.162929 2.370215 8 C 3.011607 4.091331 2.813798 2.490967 3.405226 9 H 4.091331 5.170643 3.852255 3.480819 4.289012 10 H 2.813798 3.852255 2.241591 2.801227 3.860446 6 7 8 9 10 6 C 0.000000 7 H 1.094595 0.000000 8 C 1.335292 2.111813 0.000000 9 H 2.126901 2.478437 1.080397 0.000000 10 H 2.134721 3.097663 1.080747 1.803628 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 -1.505795 -0.510542 -0.004928 2 1 0 -2.585316 -0.468195 0.004976 3 1 0 -1.120493 -1.520051 -0.026053 4 6 0 -0.734171 0.579167 0.006680 5 1 0 -1.184811 1.576498 0.026525 6 6 0 0.734171 0.579167 -0.006680 7 1 0 1.184811 1.576498 -0.026525 8 6 0 1.505795 -0.510542 0.004928 9 1 0 2.585317 -0.468195 -0.004975 10 1 0 1.120493 -1.520052 0.026053 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7063703 5.8634609 4.5698758 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 70.7002851034 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:\Y3T1\Computational - Transition State\Exercise 1\butadiene_struc_PM6.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) = 0.469121602617E-01 A.U. after 9 cycles NFock= 8 Conv=0.31D-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 0.000015926 0.000000682 -0.000055720 2 1 0.000011981 0.000020091 0.000010537 3 1 -0.000009622 -0.000003651 0.000010502 4 6 0.000017643 0.000022897 0.000002366 5 1 -0.000000178 0.000006694 0.000038738 6 6 -0.000017516 -0.000022989 -0.000002362 7 1 -0.000006522 -0.000001573 -0.000038747 8 6 0.000003710 -0.000015732 0.000055769 9 1 -0.000016308 -0.000016901 -0.000010569 10 1 0.000000886 0.000010483 -0.000010514 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055769 RMS 0.000021026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000058977 RMS 0.000018472 Search for a local minimum. Step number 7 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -4.71D-07 DEPred=-2.78D-07 R= 1.70D+00 Trust test= 1.70D+00 RLast= 7.05D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00184 0.02067 0.02133 0.02261 0.02891 Eigenvalues --- 0.02891 0.05119 0.15847 0.16000 0.16000 Eigenvalues --- 0.16000 0.16370 0.17136 0.22000 0.22661 Eigenvalues --- 0.34804 0.34924 0.35220 0.35290 0.35401 Eigenvalues --- 0.37271 0.47137 0.57346 0.84847 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-8.93549568D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.41501 -1.15581 -0.22408 -0.03511 Iteration 1 RMS(Cart)= 0.00741075 RMS(Int)= 0.00002541 Iteration 2 RMS(Cart)= 0.00003840 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04165 -0.00002 -0.00036 -0.00025 -0.00061 2.04104 R2 2.04231 -0.00001 0.00057 0.00018 0.00076 2.04307 R3 2.52334 -0.00001 0.00006 0.00004 0.00010 2.52343 R4 2.06849 0.00000 0.00010 0.00006 0.00016 2.06864 R5 2.77488 -0.00006 0.00044 0.00002 0.00046 2.77534 R6 2.06849 0.00000 0.00010 0.00006 0.00016 2.06864 R7 2.52334 -0.00001 0.00006 0.00004 0.00010 2.52343 R8 2.04165 -0.00002 -0.00036 -0.00025 -0.00061 2.04104 R9 2.04232 -0.00001 0.00058 0.00018 0.00076 2.04307 A1 1.97471 0.00000 0.00054 0.00018 0.00072 1.97543 A2 2.14758 -0.00001 0.00060 0.00017 0.00077 2.14835 A3 2.16089 0.00001 -0.00114 -0.00034 -0.00149 2.15940 A4 2.10113 0.00002 0.00010 0.00018 0.00029 2.10141 A5 2.18679 -0.00002 0.00021 -0.00002 0.00019 2.18697 A6 1.99527 0.00000 -0.00031 -0.00016 -0.00048 1.99480 A7 1.99527 0.00000 -0.00031 -0.00016 -0.00048 1.99480 A8 2.18679 -0.00002 0.00021 -0.00002 0.00019 2.18698 A9 2.10113 0.00002 0.00010 0.00018 0.00028 2.10141 A10 2.14758 -0.00001 0.00060 0.00017 0.00077 2.14835 A11 2.16089 0.00001 -0.00114 -0.00034 -0.00149 2.15940 A12 1.97471 0.00000 0.00054 0.00018 0.00072 1.97543 D1 -0.00067 -0.00001 -0.00034 -0.00010 -0.00044 -0.00111 D2 -3.14088 -0.00001 0.00046 0.00000 0.00046 -3.14042 D3 3.13981 0.00001 -0.00174 -0.00012 -0.00186 3.13795 D4 -0.00040 0.00001 -0.00094 -0.00002 -0.00096 -0.00136 D5 3.10872 -0.00003 -0.00537 -0.00771 -0.01308 3.09564 D6 -0.03419 -0.00003 -0.00612 -0.00780 -0.01393 -0.04811 D7 -0.03157 -0.00004 -0.00461 -0.00761 -0.01223 -0.04380 D8 3.10871 -0.00003 -0.00537 -0.00771 -0.01308 3.09564 D9 -3.14088 -0.00001 0.00047 0.00000 0.00046 -3.14042 D10 -0.00040 0.00001 -0.00094 -0.00002 -0.00095 -0.00135 D11 -0.00067 -0.00001 -0.00033 -0.00010 -0.00044 -0.00111 D12 3.13981 0.00001 -0.00173 -0.00012 -0.00185 3.13796 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.021953 0.001800 NO RMS Displacement 0.007412 0.001200 NO Predicted change in Energy=-8.590457D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.344100 1.042177 -0.062606 2 1 0 -3.032907 0.210661 -0.088759 3 1 0 -1.307171 0.736571 -0.078736 4 6 0 -2.740855 2.316429 -0.017751 5 1 0 -3.806968 2.564634 -0.006810 6 6 0 -1.848622 3.482441 0.017763 7 1 0 -2.366886 4.446601 0.006803 8 6 0 -0.514964 3.432582 0.062640 9 1 0 0.107581 4.314802 0.088796 10 1 0 0.051076 2.511595 0.078787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080073 0.000000 3 H 1.081146 1.804120 0.000000 4 C 1.335344 2.127110 2.134272 0.000000 5 H 2.112100 2.479329 3.097736 1.094679 0.000000 6 C 2.491355 3.481153 2.800408 1.468647 2.162889 7 H 3.405208 4.289045 3.859357 2.162889 2.369773 8 C 3.012551 4.091911 2.813548 2.491355 3.405208 9 H 4.091911 5.170896 3.851406 3.481154 4.289046 10 H 2.813548 3.851405 2.240616 2.800408 3.859357 6 7 8 9 10 6 C 0.000000 7 H 1.094679 0.000000 8 C 1.335344 2.112100 0.000000 9 H 2.127111 2.479330 1.080074 0.000000 10 H 2.134272 3.097736 1.081147 1.804120 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 -1.506260 -0.510411 -0.006839 2 1 0 -2.585438 -0.468692 0.006988 3 1 0 -1.119686 -1.519623 -0.037318 4 6 0 -0.734263 0.579039 0.009445 5 1 0 -1.184306 1.576545 0.037083 6 6 0 0.734263 0.579039 -0.009445 7 1 0 1.184306 1.576545 -0.037083 8 6 0 1.506260 -0.510410 0.006839 9 1 0 2.585439 -0.468693 -0.006984 10 1 0 1.119686 -1.519623 0.037315 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7095376 5.8609805 4.5688901 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 70.6975872982 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:\Y3T1\Computational - Transition State\Exercise 1\butadiene_struc_PM6.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) = 0.469109874711E-01 A.U. after 10 cycles NFock= 9 Conv=0.36D-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 0.000328053 0.000253222 -0.000138164 2 1 -0.000061360 -0.000057428 0.000027812 3 1 -0.000186880 -0.000049007 0.000052167 4 6 0.000034163 0.000088510 -0.000010192 5 1 0.000039967 -0.000034217 0.000078071 6 6 -0.000076733 -0.000055744 0.000010159 7 1 0.000043497 -0.000029723 -0.000078010 8 6 -0.000158116 -0.000383212 0.000138145 9 1 0.000039136 0.000074098 -0.000027903 10 1 -0.000001729 0.000193503 -0.000052084 ------------------------------------------------------------------- Cartesian Forces: Max 0.000383212 RMS 0.000130835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000253402 RMS 0.000088734 Search for a local minimum. Step number 8 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -1.17D-06 DEPred=-8.59D-07 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 2.65D-02 DXNew= 1.4270D+00 7.9622D-02 Trust test= 1.37D+00 RLast= 2.65D-02 DXMaxT set to 8.49D-01 ITU= 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00059 0.02068 0.02117 0.02257 0.02891 Eigenvalues --- 0.02891 0.05080 0.15857 0.16000 0.16000 Eigenvalues --- 0.16000 0.16326 0.20495 0.22000 0.22943 Eigenvalues --- 0.34773 0.34924 0.35220 0.35400 0.35426 Eigenvalues --- 0.40328 0.57346 0.58715 1.00340 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.64951477D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.29529 0.00000 0.25638 -0.47267 -0.07901 Iteration 1 RMS(Cart)= 0.01166892 RMS(Int)= 0.00006249 Iteration 2 RMS(Cart)= 0.00009541 RMS(Int)= 0.00000083 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04104 0.00008 -0.00030 -0.00054 -0.00084 2.04020 R2 2.04307 -0.00017 0.00061 0.00046 0.00107 2.04414 R3 2.52343 -0.00011 -0.00008 0.00017 0.00010 2.52353 R4 2.06864 -0.00005 0.00005 0.00015 0.00020 2.06884 R5 2.77534 -0.00025 0.00071 -0.00019 0.00051 2.77586 R6 2.06864 -0.00005 0.00005 0.00015 0.00020 2.06884 R7 2.52343 -0.00011 -0.00008 0.00017 0.00010 2.52353 R8 2.04104 0.00008 -0.00030 -0.00054 -0.00084 2.04020 R9 2.04307 -0.00017 0.00061 0.00046 0.00107 2.04414 A1 1.97543 -0.00006 0.00061 0.00039 0.00100 1.97643 A2 2.14835 -0.00008 0.00073 0.00039 0.00112 2.14947 A3 2.15940 0.00014 -0.00134 -0.00078 -0.00212 2.15728 A4 2.10141 0.00001 -0.00009 0.00056 0.00047 2.10189 A5 2.18697 -0.00007 0.00034 -0.00012 0.00022 2.18720 A6 1.99480 0.00006 -0.00025 -0.00045 -0.00070 1.99409 A7 1.99480 0.00006 -0.00025 -0.00045 -0.00070 1.99409 A8 2.18698 -0.00007 0.00034 -0.00012 0.00023 2.18720 A9 2.10141 0.00001 -0.00009 0.00056 0.00047 2.10189 A10 2.14835 -0.00008 0.00073 0.00039 0.00112 2.14947 A11 2.15940 0.00014 -0.00134 -0.00078 -0.00213 2.15728 A12 1.97543 -0.00006 0.00061 0.00039 0.00100 1.97643 D1 -0.00111 -0.00002 -0.00025 -0.00013 -0.00037 -0.00148 D2 -3.14042 -0.00003 0.00068 0.00022 0.00090 -3.13952 D3 3.13795 0.00005 -0.00192 -0.00066 -0.00258 3.13537 D4 -0.00136 0.00004 -0.00099 -0.00031 -0.00130 -0.00266 D5 3.09564 -0.00005 -0.00608 -0.01470 -0.02078 3.07486 D6 -0.04811 -0.00003 -0.00696 -0.01503 -0.02199 -0.07010 D7 -0.04380 -0.00006 -0.00520 -0.01437 -0.01957 -0.06337 D8 3.09564 -0.00005 -0.00608 -0.01470 -0.02078 3.07486 D9 -3.14042 -0.00004 0.00068 0.00023 0.00091 -3.13951 D10 -0.00135 0.00004 -0.00099 -0.00031 -0.00130 -0.00265 D11 -0.00111 -0.00002 -0.00024 -0.00012 -0.00037 -0.00148 D12 3.13796 0.00005 -0.00192 -0.00066 -0.00258 3.13538 Item Value Threshold Converged? Maximum Force 0.000253 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.034321 0.001800 NO RMS Displacement 0.011671 0.001200 NO Predicted change in Energy=-1.027310D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.344593 1.041922 -0.066458 2 1 0 -3.032465 0.210059 -0.087169 3 1 0 -1.306764 0.738468 -0.096898 4 6 0 -2.740792 2.316102 -0.013792 5 1 0 -3.806695 2.564826 0.009367 6 6 0 -1.848290 3.482465 0.013802 7 1 0 -2.367001 4.446288 -0.009375 8 6 0 -0.514847 3.433125 0.066492 9 1 0 0.108278 4.314533 0.087212 10 1 0 0.049351 2.510707 0.096945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079627 0.000000 3 H 1.081711 1.804814 0.000000 4 C 1.335395 2.127410 2.133604 0.000000 5 H 2.112517 2.480661 3.097827 1.094784 0.000000 6 C 2.491788 3.481538 2.799111 1.468919 2.162737 7 H 3.404918 4.288884 3.857420 2.162737 2.369171 8 C 3.013884 4.092697 2.813362 2.491789 3.404918 9 H 4.092698 5.171207 3.850257 3.481541 4.288887 10 H 2.813361 3.850256 2.239967 2.799112 3.857421 6 7 8 9 10 6 C 0.000000 7 H 1.094784 0.000000 8 C 1.335395 2.112517 0.000000 9 H 2.127413 2.480665 1.079627 0.000000 10 H 2.133605 3.097828 1.081713 1.804814 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 -1.506909 -0.510170 -0.009846 2 1 0 -2.585583 -0.469405 0.009999 3 1 0 -1.118636 -1.518789 -0.054921 4 6 0 -0.734330 0.578794 0.013811 5 1 0 -1.183360 1.576450 0.053885 6 6 0 0.734329 0.578793 -0.013812 7 1 0 1.183359 1.576451 -0.053884 8 6 0 1.506910 -0.510169 0.009846 9 1 0 2.585585 -0.469406 -0.009988 10 1 0 1.118637 -1.518789 0.054914 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7154771 5.8574674 4.5678758 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 70.6945137254 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:\Y3T1\Computational - Transition State\Exercise 1\butadiene_struc_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000001 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) = 0.469098721305E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-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 0.000768847 0.000576663 -0.000277129 2 1 -0.000162183 -0.000163404 0.000061686 3 1 -0.000434185 -0.000116168 0.000115820 4 6 0.000019758 0.000162702 -0.000021066 5 1 0.000086031 -0.000096402 0.000129285 6 6 -0.000152232 -0.000060750 0.000021044 7 1 0.000115632 -0.000058062 -0.000129202 8 6 -0.000354746 -0.000893494 0.000277218 9 1 0.000114754 0.000199002 -0.000061953 10 1 -0.000001676 0.000449913 -0.000115702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000893494 RMS 0.000298195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000457777 RMS 0.000191587 Search for a local minimum. Step number 9 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 DE= -1.12D-06 DEPred=-1.03D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 4.20D-02 DXNew= 1.4270D+00 1.2614D-01 Trust test= 1.09D+00 RLast= 4.20D-02 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00032 0.02068 0.02112 0.02257 0.02891 Eigenvalues --- 0.02891 0.05052 0.15857 0.16000 0.16000 Eigenvalues --- 0.16000 0.16266 0.20819 0.22000 0.22898 Eigenvalues --- 0.34754 0.34924 0.35220 0.35401 0.35439 Eigenvalues --- 0.41297 0.57346 0.59596 1.18982 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.31070243D-06. DidBck=T Rises=F RFO-DIIS coefs: -1.29053 0.00000 11.92582 -9.57378 -0.06151 Iteration 1 RMS(Cart)= 0.01937169 RMS(Int)= 0.00016874 Iteration 2 RMS(Cart)= 0.00026324 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000166 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04020 0.00023 0.00106 -0.00045 0.00061 2.04081 R2 2.04414 -0.00039 -0.00118 0.00034 -0.00084 2.04330 R3 2.52353 -0.00023 0.00031 -0.00036 -0.00005 2.52348 R4 2.06884 -0.00010 -0.00007 -0.00006 -0.00013 2.06871 R5 2.77586 -0.00046 -0.00088 0.00048 -0.00040 2.77545 R6 2.06884 -0.00010 -0.00007 -0.00006 -0.00013 2.06871 R7 2.52353 -0.00023 0.00031 -0.00036 -0.00005 2.52348 R8 2.04020 0.00023 0.00106 -0.00045 0.00061 2.04081 R9 2.04414 -0.00039 -0.00118 0.00034 -0.00084 2.04330 A1 1.97643 -0.00014 -0.00122 0.00047 -0.00076 1.97567 A2 2.14947 -0.00019 -0.00150 0.00061 -0.00089 2.14858 A3 2.15728 0.00033 0.00274 -0.00108 0.00165 2.15893 A4 2.10189 -0.00001 -0.00039 -0.00002 -0.00041 2.10147 A5 2.18720 -0.00013 -0.00033 0.00027 -0.00006 2.18714 A6 1.99409 0.00014 0.00072 -0.00024 0.00048 1.99457 A7 1.99409 0.00014 0.00072 -0.00024 0.00048 1.99457 A8 2.18720 -0.00013 -0.00033 0.00027 -0.00006 2.18714 A9 2.10189 -0.00001 -0.00039 -0.00002 -0.00041 2.10147 A10 2.14947 -0.00019 -0.00150 0.00061 -0.00089 2.14858 A11 2.15728 0.00033 0.00273 -0.00108 0.00165 2.15893 A12 1.97643 -0.00014 -0.00122 0.00047 -0.00076 1.97567 D1 -0.00148 -0.00004 -0.00021 0.00100 0.00079 -0.00070 D2 -3.13952 -0.00008 -0.00149 0.00012 -0.00137 -3.14090 D3 3.13537 0.00011 0.00182 0.00139 0.00322 3.13859 D4 -0.00266 0.00008 0.00055 0.00050 0.00105 -0.00161 D5 3.07486 -0.00007 0.04475 -0.00958 0.03517 3.11003 D6 -0.07010 -0.00003 0.04594 -0.00872 0.03722 -0.03287 D7 -0.06337 -0.00010 0.04355 -0.01042 0.03313 -0.03024 D8 3.07486 -0.00007 0.04474 -0.00956 0.03518 3.11004 D9 -3.13951 -0.00008 -0.00149 0.00010 -0.00139 -3.14090 D10 -0.00265 0.00008 0.00054 0.00051 0.00105 -0.00160 D11 -0.00148 -0.00004 -0.00022 0.00100 0.00078 -0.00069 D12 3.13538 0.00011 0.00181 0.00141 0.00322 3.13860 Item Value Threshold Converged? Maximum Force 0.000458 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.056486 0.001800 NO RMS Displacement 0.019371 0.001200 NO Predicted change in Energy=-9.042719D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.344210 1.041985 -0.059746 2 1 0 -3.032818 0.210594 -0.089683 3 1 0 -1.307037 0.736445 -0.067007 4 6 0 -2.740857 2.316480 -0.020401 5 1 0 -3.806957 2.565128 -0.017841 6 6 0 -1.848672 3.482430 0.020416 7 1 0 -2.367361 4.446463 0.017832 8 6 0 -0.514808 3.432738 0.059783 9 1 0 0.107669 4.314734 0.089718 10 1 0 0.051233 2.511498 0.067057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079948 0.000000 3 H 1.081266 1.804260 0.000000 4 C 1.335370 2.127156 2.134133 0.000000 5 H 2.112191 2.479573 3.097758 1.094716 0.000000 6 C 2.491537 3.481269 2.800258 1.468707 2.162820 7 H 3.405440 4.289169 3.859497 2.162820 2.369205 8 C 3.012756 4.092057 2.813130 2.491537 3.405440 9 H 4.092057 5.170958 3.850987 3.481270 4.289171 10 H 2.813129 3.850987 2.239126 2.800258 3.859497 6 7 8 9 10 6 C 0.000000 7 H 1.094716 0.000000 8 C 1.335370 2.112191 0.000000 9 H 2.127158 2.479575 1.079949 0.000000 10 H 2.134132 3.097758 1.081267 1.804260 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 -1.506371 -0.510441 -0.004658 2 1 0 -2.585474 -0.468804 0.004890 3 1 0 -1.119259 -1.519807 -0.026105 4 6 0 -0.734325 0.579070 0.006461 5 1 0 -1.184328 1.576837 0.025507 6 6 0 0.734325 0.579070 -0.006460 7 1 0 1.184328 1.576837 -0.025510 8 6 0 1.506371 -0.510441 0.004659 9 1 0 2.585475 -0.468805 -0.004890 10 1 0 1.119258 -1.519807 0.026100 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7094210 5.8607038 4.5683301 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 70.6969094507 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:\Y3T1\Computational - Transition State\Exercise 1\butadiene_struc_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000001 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) = 0.469135712029E-01 A.U. after 11 cycles NFock= 10 Conv=0.29D-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 0.000429522 0.000348844 -0.000131263 2 1 -0.000091321 -0.000091026 0.000023269 3 1 -0.000240007 -0.000064580 0.000054870 4 6 0.000033059 0.000100621 0.000024262 5 1 0.000053234 -0.000052866 0.000057147 6 6 -0.000089022 -0.000057725 -0.000024440 7 1 0.000064954 -0.000037686 -0.000056890 8 6 -0.000223606 -0.000506183 0.000130728 9 1 0.000063700 0.000111837 -0.000023162 10 1 -0.000000513 0.000248764 -0.000054521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000506183 RMS 0.000168529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000304169 RMS 0.000112370 Search for a local minimum. Step number 10 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 DE= 3.70D-06 DEPred=-9.04D-06 R=-4.09D-01 Trust test=-4.09D-01 RLast= 7.07D-02 DXMaxT set to 4.24D-01 ITU= -1 1 1 0 1 1 1 1 1 0 Eigenvalues --- -0.00278 0.01122 0.02068 0.02161 0.02756 Eigenvalues --- 0.02891 0.02891 0.04849 0.15864 0.15957 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22262 Eigenvalues --- 0.26319 0.34681 0.34924 0.35220 0.35401 Eigenvalues --- 0.35566 0.42624 0.57346 0.74985 Use linear search instead of GDIIS. RFO step: Lambda=-2.79247987D-03 EMin=-2.77625250D-03 I= 1 Eig= -2.78D-03 Dot1= 1.27D-04 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.27D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -3.33D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.10452371 RMS(Int)= 0.03047127 Iteration 2 RMS(Cart)= 0.04680054 RMS(Int)= 0.00094939 Iteration 3 RMS(Cart)= 0.00143403 RMS(Int)= 0.00008149 Iteration 4 RMS(Cart)= 0.00000097 RMS(Int)= 0.00008149 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04081 0.00013 0.00000 0.04573 0.04573 2.08654 R2 2.04330 -0.00021 0.00000 -0.04254 -0.04254 2.00076 R3 2.52348 -0.00015 0.00000 -0.01432 -0.01432 2.50916 R4 2.06871 -0.00006 0.00000 -0.01410 -0.01410 2.05462 R5 2.77545 -0.00030 0.00000 -0.00890 -0.00890 2.76655 R6 2.06871 -0.00006 0.00000 -0.01414 -0.01414 2.05458 R7 2.52348 -0.00015 0.00000 -0.01433 -0.01433 2.50915 R8 2.04081 0.00013 0.00000 0.04574 0.04574 2.08655 R9 2.04330 -0.00021 0.00000 -0.04245 -0.04245 2.00085 A1 1.97567 -0.00008 0.00000 -0.03983 -0.03987 1.93580 A2 2.14858 -0.00010 0.00000 -0.03610 -0.03614 2.11244 A3 2.15893 0.00018 0.00000 0.07596 0.07592 2.23485 A4 2.10147 0.00000 0.00000 -0.02693 -0.02695 2.07452 A5 2.18714 -0.00009 0.00000 -0.00887 -0.00890 2.17824 A6 1.99457 0.00008 0.00000 0.03578 0.03575 2.03033 A7 1.99457 0.00008 0.00000 0.03582 0.03579 2.03036 A8 2.18714 -0.00009 0.00000 -0.00891 -0.00894 2.17820 A9 2.10147 0.00000 0.00000 -0.02692 -0.02695 2.07453 A10 2.14858 -0.00010 0.00000 -0.03623 -0.03627 2.11232 A11 2.15893 0.00018 0.00000 0.07599 0.07595 2.23489 A12 1.97567 -0.00008 0.00000 -0.03973 -0.03977 1.93590 D1 -0.00070 -0.00002 0.00000 0.00495 0.00506 0.00436 D2 -3.14090 -0.00003 0.00000 0.01937 0.01926 -3.12163 D3 3.13859 0.00005 0.00000 0.02297 0.02308 -3.12152 D4 -0.00161 0.00004 0.00000 0.03739 0.03728 0.03567 D5 3.11003 -0.00003 0.00000 -0.28498 -0.28498 2.82506 D6 -0.03287 -0.00002 0.00000 -0.29865 -0.29888 -0.33175 D7 -0.03024 -0.00004 0.00000 -0.27128 -0.27105 -0.30130 D8 3.11004 -0.00003 0.00000 -0.28496 -0.28496 2.82508 D9 -3.14090 -0.00003 0.00000 0.01928 0.01916 -3.12173 D10 -0.00160 0.00004 0.00000 0.03715 0.03704 0.03544 D11 -0.00069 -0.00002 0.00000 0.00487 0.00498 0.00428 D12 3.13860 0.00005 0.00000 0.02274 0.02285 -3.12173 Item Value Threshold Converged? Maximum Force 0.000304 0.000450 YES RMS Force 0.000112 0.000300 YES Maximum Displacement 0.402389 0.001800 NO RMS Displacement 0.148813 0.001200 NO Predicted change in Energy=-6.270190D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.342185 1.052145 -0.119822 2 1 0 -3.070505 0.223126 -0.082061 3 1 0 -1.360189 0.685946 -0.269964 4 6 0 -2.731565 2.312742 0.029521 5 1 0 -3.785917 2.520232 0.195094 6 6 0 -1.842630 3.474462 -0.029493 7 1 0 -2.318492 4.437906 -0.195049 8 6 0 -0.524082 3.428108 0.119819 9 1 0 0.085651 4.347864 0.081955 10 1 0 0.086095 2.575963 0.270127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104150 0.000000 3 H 1.058755 1.781766 0.000000 4 C 1.327790 2.119864 2.148681 0.000000 5 H 2.082982 2.421843 3.076531 1.087256 0.000000 6 C 2.474942 3.475863 2.840141 1.463995 2.176548 7 H 3.386680 4.282833 3.873134 2.176553 2.446022 8 C 3.001355 4.098406 2.893175 2.474909 3.386661 9 H 4.098398 5.196314 3.952713 3.475799 4.282765 10 H 2.893204 3.952721 2.440410 2.840139 3.873141 6 7 8 9 10 6 C 0.000000 7 H 1.087234 0.000000 8 C 1.327784 2.082964 0.000000 9 H 2.119792 2.421723 1.104155 0.000000 10 H 2.148733 3.076567 1.058802 1.781865 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 -1.499908 -0.504168 -0.048446 2 1 0 -2.597838 -0.429545 0.041712 3 1 0 -1.201481 -1.506579 -0.212993 4 6 0 -0.729153 0.571120 0.064317 5 1 0 -1.196665 1.534548 0.252375 6 6 0 0.729181 0.571120 -0.064304 7 1 0 1.196720 1.534515 -0.252338 8 6 0 1.499883 -0.504204 0.048425 9 1 0 2.597805 -0.429510 -0.041837 10 1 0 1.201438 -1.506633 0.213131 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0672761 5.8404401 4.6042288 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 70.7645386990 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:\Y3T1\Computational - Transition State\Exercise 1\butadiene_struc_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000300 0.000005 Ang= -0.03 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) = 0.487532227895E-01 A.U. after 13 cycles NFock= 12 Conv=0.54D-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 -0.014843863 -0.018572988 0.002021732 2 1 0.005857486 0.006350929 -0.000234964 3 1 0.010188101 0.000934197 -0.002327561 4 6 0.000284861 0.004286769 -0.001356950 5 1 -0.003336194 0.004591709 0.000544413 6 6 -0.004063464 -0.001419269 0.001358860 7 1 -0.005310029 0.002026955 -0.000549277 8 6 0.014064599 0.019177578 -0.002012253 9 1 -0.004588812 -0.007321068 0.000237714 10 1 0.001747317 -0.010054813 0.002318287 ------------------------------------------------------------------- Cartesian Forces: Max 0.019177578 RMS 0.007334484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011143279 RMS 0.004906524 Search for a local minimum. Step number 11 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 6 7 8 10 11 9 ITU= 0 -1 1 1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.94321. Iteration 1 RMS(Cart)= 0.10666900 RMS(Int)= 0.01401604 Iteration 2 RMS(Cart)= 0.02123611 RMS(Int)= 0.00020511 Iteration 3 RMS(Cart)= 0.00035282 RMS(Int)= 0.00000386 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000386 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08654 -0.00864 -0.04371 0.00000 -0.04371 2.04283 R2 2.00076 0.00946 0.04092 0.00000 0.04092 2.04167 R3 2.50916 0.01113 0.01356 0.00000 0.01356 2.52271 R4 2.05462 0.00419 0.01342 0.00000 0.01342 2.06803 R5 2.76655 0.00298 0.00878 0.00000 0.00878 2.77533 R6 2.05458 0.00420 0.01346 0.00000 0.01346 2.06803 R7 2.50915 0.01114 0.01357 0.00000 0.01357 2.52271 R8 2.08655 -0.00864 -0.04372 0.00000 -0.04372 2.04283 R9 2.00085 0.00943 0.04084 0.00000 0.04084 2.04168 A1 1.93580 0.00280 0.03832 0.00000 0.03832 1.97412 A2 2.11244 0.00321 0.03493 0.00000 0.03493 2.14737 A3 2.23485 -0.00600 -0.07317 0.00000 -0.07317 2.16169 A4 2.07452 0.00383 0.02581 0.00000 0.02582 2.10033 A5 2.17824 0.00024 0.00845 0.00000 0.00845 2.18669 A6 2.03033 -0.00408 -0.03417 0.00000 -0.03417 1.99615 A7 2.03036 -0.00408 -0.03421 0.00000 -0.03421 1.99615 A8 2.17820 0.00025 0.00849 0.00000 0.00849 2.18669 A9 2.07453 0.00383 0.02581 0.00000 0.02581 2.10033 A10 2.11232 0.00323 0.03505 0.00000 0.03505 2.14737 A11 2.23489 -0.00601 -0.07320 0.00000 -0.07320 2.16169 A12 1.93590 0.00279 0.03823 0.00000 0.03823 1.97413 D1 0.00436 -0.00005 -0.00552 0.00000 -0.00552 -0.00116 D2 -3.12163 -0.00014 -0.01687 0.00000 -0.01687 -3.13850 D3 -3.12152 -0.00084 -0.02480 0.00000 -0.02481 3.13686 D4 0.03567 -0.00092 -0.03616 0.00000 -0.03615 -0.00048 D5 2.82506 -0.00016 0.23562 0.00000 0.23562 3.06067 D6 -0.33175 -0.00001 0.24680 0.00000 0.24681 -0.08495 D7 -0.30130 -0.00031 0.22441 0.00000 0.22440 -0.07689 D8 2.82508 -0.00016 0.23559 0.00000 0.23559 3.06067 D9 -3.12173 -0.00014 -0.01677 0.00000 -0.01676 -3.13850 D10 0.03544 -0.00092 -0.03593 0.00000 -0.03592 -0.00049 D11 0.00428 -0.00005 -0.00543 0.00000 -0.00544 -0.00115 D12 -3.12173 -0.00083 -0.02459 0.00000 -0.02460 3.13686 Item Value Threshold Converged? Maximum Force 0.011143 0.000450 NO RMS Force 0.004907 0.000300 NO Maximum Displacement 0.330185 0.001800 NO RMS Displacement 0.123476 0.001200 NO Predicted change in Energy=-2.590471D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.344144 1.042627 -0.069024 2 1 0 -3.034295 0.210766 -0.086362 3 1 0 -1.308954 0.735612 -0.106491 4 6 0 -2.740573 2.316054 -0.011104 5 1 0 -3.806393 2.562333 0.020368 6 6 0 -1.848186 3.482268 0.011115 7 1 0 -2.364513 4.446648 -0.020372 8 6 0 -0.515410 3.432506 0.069055 9 1 0 0.107113 4.316117 0.086396 10 1 0 0.051536 2.513564 0.106544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081019 0.000000 3 H 1.080408 1.803517 0.000000 4 C 1.334963 2.127011 2.134579 0.000000 5 H 2.110845 2.477376 3.096805 1.094356 0.000000 6 C 2.490832 3.481247 2.801557 1.468640 2.163548 7 H 3.404430 4.289017 3.859198 2.163548 2.373041 8 C 3.012450 4.092499 2.816694 2.490831 3.404429 9 H 4.092500 5.172253 3.855187 3.481246 4.289015 10 H 2.816694 3.855185 2.248872 2.801558 3.859200 6 7 8 9 10 6 C 0.000000 7 H 1.094356 0.000000 8 C 1.334963 2.110844 0.000000 9 H 2.127009 2.477372 1.081020 0.000000 10 H 2.134582 3.096808 1.080412 1.803523 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 -1.506177 -0.510054 -0.012033 2 1 0 -2.586101 -0.467477 0.011528 3 1 0 -1.122611 -1.518741 -0.064066 4 6 0 -0.734130 0.578635 0.016693 5 1 0 -1.184723 1.574738 0.065266 6 6 0 0.734130 0.578635 -0.016693 7 1 0 1.184725 1.574737 -0.065263 8 6 0 1.506177 -0.510055 0.012032 9 1 0 2.586101 -0.467476 -0.011524 10 1 0 1.122608 -1.518746 0.064068 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7271807 5.8589569 4.5700308 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 70.6992517723 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Lowest energy guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 1\butadiene_struc_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000005 0.000000 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000334 -0.000005 Ang= 0.04 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) = 0.469033124861E-01 A.U. after 8 cycles NFock= 7 Conv=0.50D-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 -0.000126697 -0.000582503 -0.000204040 2 1 0.000179128 0.000233701 0.000069705 3 1 0.000153068 -0.000016627 0.000035287 4 6 0.000052112 0.000409945 -0.000078956 5 1 -0.000096604 0.000166043 0.000121734 6 6 -0.000382412 -0.000157966 0.000078938 7 1 -0.000185786 0.000050038 -0.000121880 8 6 0.000530913 0.000273637 0.000204773 9 1 -0.000178766 -0.000234639 -0.000069933 10 1 0.000055044 -0.000141629 -0.000035629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000582503 RMS 0.000222596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000414656 RMS 0.000157826 Search for a local minimum. Step number 12 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 6 7 8 10 11 9 12 ITU= 0 0 -1 1 1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00086 0.01272 0.02067 0.02213 0.02891 Eigenvalues --- 0.02891 0.03891 0.10339 0.12448 0.15866 Eigenvalues --- 0.16000 0.16000 0.16000 0.20122 0.22000 Eigenvalues --- 0.27585 0.30704 0.34924 0.34958 0.35220 Eigenvalues --- 0.35401 0.35694 0.57346 0.77209 RFO step: Lambda=-8.89238930D-04 EMin=-8.64368892D-04 I= 1 Eig= -8.64D-04 Dot1= -8.89D-05 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 8.89D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 7.93D-06. Quartic linear search produced a step of -0.00312. Iteration 1 RMS(Cart)= 0.10848112 RMS(Int)= 0.03551999 Iteration 2 RMS(Cart)= 0.05518438 RMS(Int)= 0.00129027 Iteration 3 RMS(Cart)= 0.00195211 RMS(Int)= 0.00000656 Iteration 4 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000651 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000651 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04283 -0.00030 -0.00001 0.00037 0.00037 2.04320 R2 2.04167 0.00015 0.00001 -0.00003 -0.00002 2.04165 R3 2.52271 0.00041 0.00000 -0.00021 -0.00021 2.52251 R4 2.06803 0.00013 0.00000 -0.00030 -0.00030 2.06774 R5 2.77533 -0.00026 0.00000 0.00178 0.00178 2.77711 R6 2.06803 0.00014 0.00000 -0.00030 -0.00030 2.06773 R7 2.52271 0.00041 0.00000 -0.00021 -0.00021 2.52250 R8 2.04283 -0.00030 -0.00001 0.00037 0.00037 2.04320 R9 2.04168 0.00015 0.00001 -0.00002 -0.00002 2.04166 A1 1.97412 0.00003 0.00001 0.00011 0.00012 1.97424 A2 2.14737 0.00000 0.00001 0.00037 0.00037 2.14774 A3 2.16169 -0.00003 -0.00001 -0.00050 -0.00052 2.16117 A4 2.10033 0.00018 0.00000 -0.00021 -0.00022 2.10011 A5 2.18669 -0.00007 0.00000 -0.00056 -0.00057 2.18612 A6 1.99615 -0.00011 -0.00001 0.00074 0.00072 1.99687 A7 1.99615 -0.00011 -0.00001 0.00074 0.00072 1.99688 A8 2.18669 -0.00007 0.00000 -0.00056 -0.00057 2.18612 A9 2.10033 0.00018 0.00000 -0.00022 -0.00023 2.10011 A10 2.14737 0.00000 0.00001 0.00037 0.00037 2.14773 A11 2.16169 -0.00003 -0.00001 -0.00050 -0.00052 2.16117 A12 1.97413 0.00003 0.00001 0.00012 0.00012 1.97424 D1 -0.00116 -0.00003 0.00000 -0.00657 -0.00657 -0.00773 D2 -3.13850 -0.00008 0.00000 0.00385 0.00384 -3.13466 D3 3.13686 0.00005 0.00000 -0.01352 -0.01352 3.12334 D4 -0.00048 0.00001 -0.00001 -0.00309 -0.00310 -0.00358 D5 3.06067 -0.00008 0.00004 -0.29974 -0.29969 2.76098 D6 -0.08495 -0.00004 0.00005 -0.30956 -0.30951 -0.39446 D7 -0.07689 -0.00012 0.00004 -0.28986 -0.28982 -0.36671 D8 3.06067 -0.00008 0.00004 -0.29968 -0.29964 2.76104 D9 -3.13850 -0.00008 0.00000 0.00377 0.00376 -3.13473 D10 -0.00049 0.00001 -0.00001 -0.00307 -0.00308 -0.00356 D11 -0.00115 -0.00003 0.00000 -0.00660 -0.00660 -0.00775 D12 3.13686 0.00005 0.00000 -0.01343 -0.01343 3.12342 Item Value Threshold Converged? Maximum Force 0.000415 0.000450 YES RMS Force 0.000158 0.000300 YES Maximum Displacement 0.463315 0.001800 NO RMS Displacement 0.161768 0.001200 NO Predicted change in Energy=-2.445280D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.356215 1.039028 -0.129660 2 1 0 -3.044970 0.207884 -0.067714 3 1 0 -1.343515 0.735040 -0.351667 4 6 0 -2.730376 2.308979 0.040819 5 1 0 -3.776673 2.553739 0.247283 6 6 0 -1.838693 3.474276 -0.040773 7 1 0 -2.348442 4.420199 -0.247302 8 6 0 -0.515096 3.445103 0.129718 9 1 0 0.107106 4.327170 0.067703 10 1 0 0.043055 2.547077 0.351720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081213 0.000000 3 H 1.080397 1.803738 0.000000 4 C 1.334853 2.127287 2.134177 0.000000 5 H 2.110482 2.477427 3.096234 1.094199 0.000000 6 C 2.491217 3.482119 2.800941 1.469583 2.164748 7 H 3.383226 4.273290 3.821148 2.164749 2.401694 8 C 3.040755 4.113251 2.874448 2.491214 3.383228 9 H 4.113245 5.188684 3.896611 3.482116 4.273295 10 H 2.874445 3.896620 2.387636 2.800941 3.821161 6 7 8 9 10 6 C 0.000000 7 H 1.094198 0.000000 8 C 1.334850 2.110476 0.000000 9 H 2.127282 2.477418 1.081214 0.000000 10 H 2.134180 3.096235 1.080402 1.803746 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 -1.519375 -0.500988 -0.055212 2 1 0 -2.593660 -0.459085 0.059576 3 1 0 -1.156720 -1.489975 -0.295307 4 6 0 -0.730773 0.567902 0.076745 5 1 0 -1.161562 1.547577 0.304625 6 6 0 0.730774 0.567903 -0.076735 7 1 0 1.161561 1.547566 -0.304664 8 6 0 1.519375 -0.500986 0.055220 9 1 0 2.593654 -0.459090 -0.059637 10 1 0 1.156718 -1.489982 0.295295 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0026717 5.7572634 4.5662416 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 70.6383534281 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:\Y3T1\Computational - Transition State\Exercise 1\butadiene_struc_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000521 0.000000 Ang= 0.06 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) = 0.467045560398E-01 A.U. after 12 cycles NFock= 11 Conv=0.65D-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 0.000193439 0.000098219 -0.000431535 2 1 0.000253403 0.000345702 0.000028064 3 1 0.000209029 0.000095048 0.000120009 4 6 0.000297988 0.000110451 -0.000054567 5 1 -0.000059985 0.000519960 0.000431184 6 6 -0.000030980 -0.000318251 0.000052606 7 1 -0.000518642 -0.000077432 -0.000429161 8 6 -0.000037892 -0.000214411 0.000426287 9 1 -0.000267602 -0.000335426 -0.000025209 10 1 -0.000038758 -0.000223861 -0.000117678 ------------------------------------------------------------------- Cartesian Forces: Max 0.000519960 RMS 0.000264090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001464448 RMS 0.000511472 Search for a local minimum. Step number 13 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 ITU= 0 0 0 -1 1 1 0 1 1 1 1 1 0 Eigenvalues --- -0.00073 0.00988 0.02066 0.02212 0.02891 Eigenvalues --- 0.02891 0.03798 0.09429 0.10932 0.15860 Eigenvalues --- 0.15999 0.16000 0.16000 0.18778 0.22000 Eigenvalues --- 0.27394 0.31049 0.34924 0.34948 0.35220 Eigenvalues --- 0.35401 0.35674 0.57346 0.77567 Use linear search instead of GDIIS. RFO step: Lambda=-1.12301971D-03 EMin=-7.26964731D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.11207753 RMS(Int)= 0.10418302 Iteration 2 RMS(Cart)= 0.10870772 RMS(Int)= 0.03472561 Iteration 3 RMS(Cart)= 0.05441206 RMS(Int)= 0.00125754 Iteration 4 RMS(Cart)= 0.00149319 RMS(Int)= 0.00042941 Iteration 5 RMS(Cart)= 0.00000065 RMS(Int)= 0.00042941 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04320 -0.00043 0.00000 -0.01853 -0.01853 2.02467 R2 2.04165 0.00014 0.00000 0.00164 0.00164 2.04330 R3 2.52251 -0.00029 0.00000 -0.00513 -0.00513 2.51738 R4 2.06774 0.00026 0.00000 0.00459 0.00459 2.07232 R5 2.77711 -0.00146 0.00000 -0.05388 -0.05388 2.72323 R6 2.06773 0.00026 0.00000 0.00461 0.00461 2.07234 R7 2.52250 -0.00029 0.00000 -0.00506 -0.00506 2.51744 R8 2.04320 -0.00043 0.00000 -0.01856 -0.01856 2.02464 R9 2.04166 0.00014 0.00000 0.00148 0.00148 2.04314 A1 1.97424 0.00013 0.00000 0.00508 0.00491 1.97915 A2 2.14774 0.00006 0.00000 0.00060 0.00043 2.14817 A3 2.16117 -0.00018 0.00000 -0.00539 -0.00556 2.15561 A4 2.10011 0.00112 0.00000 0.05408 0.05362 2.15372 A5 2.18612 -0.00120 0.00000 -0.04024 -0.04068 2.14544 A6 1.99687 0.00008 0.00000 -0.01318 -0.01360 1.98328 A7 1.99688 0.00008 0.00000 -0.01322 -0.01363 1.98324 A8 2.18612 -0.00120 0.00000 -0.04024 -0.04067 2.14545 A9 2.10011 0.00112 0.00000 0.05411 0.05365 2.15376 A10 2.14773 0.00006 0.00000 0.00063 0.00047 2.14820 A11 2.16117 -0.00019 0.00000 -0.00537 -0.00553 2.15563 A12 1.97424 0.00013 0.00000 0.00502 0.00486 1.97910 D1 -0.00773 0.00001 0.00000 0.03796 0.03848 0.03075 D2 -3.13466 -0.00008 0.00000 -0.01968 -0.02019 3.12834 D3 3.12334 0.00017 0.00000 0.07455 0.07507 -3.08477 D4 -0.00358 0.00008 0.00000 0.01692 0.01640 0.01281 D5 2.76098 -0.00021 0.00000 -0.49318 -0.49318 2.26780 D6 -0.39446 -0.00011 0.00000 -0.43839 -0.43954 -0.83400 D7 -0.36671 -0.00030 0.00000 -0.54833 -0.54718 -0.91389 D8 2.76104 -0.00021 0.00000 -0.49355 -0.49355 2.26749 D9 -3.13473 -0.00008 0.00000 -0.01922 -0.01973 3.12872 D10 -0.00356 0.00008 0.00000 0.01678 0.01626 0.01270 D11 -0.00775 0.00001 0.00000 0.03803 0.03855 0.03080 D12 3.12342 0.00017 0.00000 0.07403 0.07454 -3.08522 Item Value Threshold Converged? Maximum Force 0.001464 0.000450 NO RMS Force 0.000511 0.000300 NO Maximum Displacement 0.687915 0.001800 NO RMS Displacement 0.251014 0.001200 NO Predicted change in Energy=-1.062647D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.367396 1.071292 -0.232487 2 1 0 -3.004332 0.226562 -0.063192 3 1 0 -1.419728 0.810963 -0.683362 4 6 0 -2.703175 2.314817 0.107351 5 1 0 -3.643129 2.569962 0.611312 6 6 0 -1.837198 3.446458 -0.107498 7 1 0 -2.329240 4.287138 -0.611245 8 6 0 -0.549121 3.447392 0.232410 9 1 0 0.099705 4.283068 0.063437 10 1 0 -0.050205 2.600842 0.683402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071408 0.000000 3 H 1.081265 1.799195 0.000000 4 C 1.332138 2.116740 2.129328 0.000000 5 H 2.141378 2.520821 3.116692 1.096626 0.000000 6 C 2.436831 3.425186 2.729787 1.441072 2.132211 7 H 3.238299 4.152636 3.593913 2.132196 2.483877 8 C 3.027888 4.060688 2.923586 2.436866 3.238261 9 H 4.060747 5.109434 3.862887 3.425212 4.152554 10 H 2.923654 3.862832 2.635774 2.729816 3.593780 6 7 8 9 10 6 C 0.000000 7 H 1.096635 0.000000 8 C 1.332171 2.141437 0.000000 9 H 2.116773 2.520910 1.071392 0.000000 10 H 2.129304 3.116682 1.081184 1.799087 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 -1.509536 -0.475982 -0.115475 2 1 0 -2.551096 -0.483512 0.135544 3 1 0 -1.176537 -1.386773 -0.593708 4 6 0 -0.701989 0.546373 0.162459 5 1 0 -1.030292 1.447886 0.693572 6 6 0 0.701965 0.546368 -0.162508 7 1 0 1.030307 1.448032 -0.693359 8 6 0 1.509535 -0.476010 0.115438 9 1 0 2.551156 -0.483426 -0.135263 10 1 0 1.176609 -1.386700 0.593731 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2106991 5.7933812 4.7797952 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 70.9755822315 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:\Y3T1\Computational - Transition State\Exercise 1\butadiene_struc_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000004 -0.003548 -0.000003 Ang= -0.41 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) = 0.480053038913E-01 A.U. after 13 cycles NFock= 12 Conv=0.69D-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 -0.000407360 -0.002155730 0.001681473 2 1 -0.002775604 -0.003998618 -0.000189956 3 1 -0.000530535 0.000284540 -0.001520829 4 6 -0.012667274 -0.014129438 0.008110552 5 1 -0.001557482 -0.003455425 -0.002441391 6 6 0.010352312 0.015937545 -0.008092530 7 1 0.002939614 0.002399825 0.002432826 8 6 0.001903994 0.000988685 -0.001678418 9 1 0.003137097 0.003729352 0.000174854 10 1 -0.000394762 0.000399263 0.001523420 ------------------------------------------------------------------- Cartesian Forces: Max 0.015937545 RMS 0.005660013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030038823 RMS 0.005921031 Search for a local minimum. Step number 14 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 14 13 DE= 1.30D-03 DEPred=-1.06D-03 R=-1.22D+00 Trust test=-1.22D+00 RLast= 1.00D+00 DXMaxT set to 2.12D-01 ITU= -1 0 0 0 -1 1 1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.80455. Iteration 1 RMS(Cart)= 0.10404280 RMS(Int)= 0.06927875 Iteration 2 RMS(Cart)= 0.10243601 RMS(Int)= 0.00510764 Iteration 3 RMS(Cart)= 0.00662050 RMS(Int)= 0.00006968 Iteration 4 RMS(Cart)= 0.00002034 RMS(Int)= 0.00006803 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006803 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02467 0.00477 0.01491 0.00000 0.01491 2.03957 R2 2.04330 0.00010 -0.00132 0.00000 -0.00132 2.04198 R3 2.51738 0.00455 0.00413 0.00000 0.00413 2.52150 R4 2.07232 -0.00059 -0.00369 0.00000 -0.00369 2.06863 R5 2.72323 0.03004 0.04335 0.00000 0.04335 2.76658 R6 2.07234 -0.00060 -0.00371 0.00000 -0.00371 2.06863 R7 2.51744 0.00450 0.00407 0.00000 0.00407 2.52151 R8 2.02464 0.00478 0.01493 0.00000 0.01493 2.03957 R9 2.04314 0.00014 -0.00119 0.00000 -0.00119 2.04195 A1 1.97915 -0.00032 -0.00395 0.00000 -0.00392 1.97523 A2 2.14817 0.00084 -0.00035 0.00000 -0.00032 2.14785 A3 2.15561 -0.00048 0.00447 0.00000 0.00450 2.16011 A4 2.15372 -0.00649 -0.04314 0.00000 -0.04307 2.11066 A5 2.14544 0.00520 0.03273 0.00000 0.03280 2.17824 A6 1.98328 0.00135 0.01094 0.00000 0.01101 1.99428 A7 1.98324 0.00136 0.01097 0.00000 0.01104 1.99428 A8 2.14545 0.00519 0.03272 0.00000 0.03279 2.17824 A9 2.15376 -0.00649 -0.04317 0.00000 -0.04310 2.11066 A10 2.14820 0.00083 -0.00038 0.00000 -0.00035 2.14785 A11 2.15563 -0.00048 0.00445 0.00000 0.00448 2.16011 A12 1.97910 -0.00031 -0.00391 0.00000 -0.00388 1.97522 D1 0.03075 -0.00035 -0.03096 0.00000 -0.03105 -0.00029 D2 3.12834 0.00170 0.01625 0.00000 0.01633 -3.13852 D3 -3.08477 -0.00241 -0.06040 0.00000 -0.06048 3.13793 D4 0.01281 -0.00037 -0.01319 0.00000 -0.01311 -0.00029 D5 2.26780 -0.00007 0.39679 0.00000 0.39679 2.66459 D6 -0.83400 -0.00173 0.35363 0.00000 0.35381 -0.48019 D7 -0.91389 0.00160 0.44024 0.00000 0.44006 -0.47383 D8 2.26749 -0.00006 0.39708 0.00000 0.39708 2.66457 D9 3.12872 0.00168 0.01588 0.00000 0.01596 -3.13851 D10 0.01270 -0.00036 -0.01309 0.00000 -0.01300 -0.00030 D11 0.03080 -0.00035 -0.03101 0.00000 -0.03110 -0.00030 D12 -3.08522 -0.00240 -0.05997 0.00000 -0.06006 3.13791 Item Value Threshold Converged? Maximum Force 0.030039 0.000450 NO RMS Force 0.005921 0.000300 NO Maximum Displacement 0.553401 0.001800 NO RMS Displacement 0.202417 0.001200 NO Predicted change in Energy=-1.403689D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.354924 1.046084 -0.152632 2 1 0 -3.034413 0.211599 -0.070110 3 1 0 -1.350200 0.751493 -0.419788 4 6 0 -2.727088 2.310920 0.052548 5 1 0 -3.759955 2.557466 0.318464 6 6 0 -1.839705 3.470591 -0.052543 7 1 0 -2.347677 4.403094 -0.318462 8 6 0 -0.521562 3.442004 0.152661 9 1 0 0.106285 4.316004 0.070149 10 1 0 0.025420 2.549240 0.419839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079297 0.000000 3 H 1.080567 1.802868 0.000000 4 C 1.334323 2.125240 2.133245 0.000000 5 H 2.116677 2.486060 3.100560 1.094673 0.000000 6 C 2.480666 3.471119 2.787109 1.464011 2.158426 7 H 3.361111 4.254635 3.786743 2.158423 2.409677 8 C 3.032301 4.098727 2.872837 2.480669 3.361114 9 H 4.098727 5.170087 3.881641 3.471120 4.254636 10 H 2.872845 3.881649 2.414374 2.787113 3.786741 6 7 8 9 10 6 C 0.000000 7 H 1.094674 0.000000 8 C 1.334327 2.116684 0.000000 9 H 2.125242 2.486068 1.079295 0.000000 10 H 2.133242 3.100557 1.080555 1.802852 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 -1.514602 -0.498339 -0.068486 2 1 0 -2.583991 -0.465828 0.073755 3 1 0 -1.153435 -1.475277 -0.356190 4 6 0 -0.726064 0.565861 0.093084 5 1 0 -1.142474 1.535953 0.382625 6 6 0 0.726061 0.565863 -0.093087 7 1 0 1.142467 1.535962 -0.382613 8 6 0 1.514604 -0.498338 0.068485 9 1 0 2.583992 -0.465823 -0.073744 10 1 0 1.153449 -1.475267 0.356193 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9764383 5.7848862 4.6071548 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 70.7123021883 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Lowest energy guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 1\butadiene_struc_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000254 -0.000001 Ang= -0.03 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000004 0.003409 0.000002 Ang= 0.39 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) = 0.466284826958E-01 A.U. after 10 cycles NFock= 9 Conv=0.28D-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 -0.000023592 -0.000388766 -0.000005582 2 1 -0.000336218 -0.000489932 -0.000089535 3 1 0.000105734 0.000107299 -0.000277056 4 6 -0.002160307 -0.002276228 0.001371121 5 1 -0.000183606 -0.000348252 -0.000162244 6 6 0.001636286 0.002680857 -0.001369593 7 1 0.000289179 0.000267895 0.000161676 8 6 0.000360791 0.000128587 0.000004564 9 1 0.000385186 0.000453821 0.000088879 10 1 -0.000073454 -0.000135281 0.000277771 ------------------------------------------------------------------- Cartesian Forces: Max 0.002680857 RMS 0.000913842 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004324721 RMS 0.000818846 Search for a local minimum. Step number 15 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 13 15 ITU= 0 -1 0 0 0 -1 1 1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00063 0.02048 0.02073 0.02249 0.02891 Eigenvalues --- 0.02891 0.04353 0.10344 0.15858 0.16000 Eigenvalues --- 0.16000 0.16000 0.16420 0.21413 0.22000 Eigenvalues --- 0.29905 0.34846 0.34924 0.35220 0.35401 Eigenvalues --- 0.35479 0.48374 0.57346 0.80350 RFO step: Lambda=-2.40244296D-04 EMin= 6.30434565D-04 Quartic linear search produced a step of 0.00362. Iteration 1 RMS(Cart)= 0.10852740 RMS(Int)= 0.01208266 Iteration 2 RMS(Cart)= 0.01998286 RMS(Int)= 0.00014866 Iteration 3 RMS(Cart)= 0.00021453 RMS(Int)= 0.00001738 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001738 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03957 0.00058 -0.00001 -0.00092 -0.00093 2.03864 R2 2.04198 0.00014 0.00000 0.00170 0.00170 2.04368 R3 2.52150 0.00072 0.00000 -0.00047 -0.00047 2.52104 R4 2.06863 0.00006 0.00000 0.00113 0.00113 2.06977 R5 2.76658 0.00432 -0.00004 0.00488 0.00484 2.77142 R6 2.06863 0.00005 0.00000 0.00113 0.00113 2.06977 R7 2.52151 0.00071 0.00000 -0.00046 -0.00047 2.52104 R8 2.03957 0.00058 -0.00001 -0.00092 -0.00093 2.03864 R9 2.04195 0.00014 0.00000 0.00170 0.00170 2.04366 A1 1.97523 0.00003 0.00000 0.00219 0.00219 1.97741 A2 2.14785 0.00019 0.00000 0.00288 0.00287 2.15072 A3 2.16011 -0.00023 0.00000 -0.00508 -0.00509 2.15501 A4 2.11066 -0.00046 0.00004 0.00793 0.00794 2.11860 A5 2.17824 0.00013 -0.00003 -0.00939 -0.00945 2.16879 A6 1.99428 0.00034 -0.00001 0.00142 0.00138 1.99566 A7 1.99428 0.00034 -0.00001 0.00142 0.00138 1.99566 A8 2.17824 0.00012 -0.00003 -0.00939 -0.00945 2.16879 A9 2.11066 -0.00046 0.00004 0.00793 0.00794 2.11860 A10 2.14785 0.00019 0.00000 0.00288 0.00288 2.15073 A11 2.16011 -0.00023 0.00000 -0.00509 -0.00510 2.15501 A12 1.97522 0.00003 0.00000 0.00219 0.00219 1.97740 D1 -0.00029 -0.00006 0.00003 -0.00693 -0.00692 -0.00721 D2 -3.13852 0.00026 -0.00001 0.00855 0.00855 -3.12997 D3 3.13793 -0.00037 0.00005 -0.01368 -0.01364 3.12429 D4 -0.00029 -0.00006 0.00001 0.00180 0.00183 0.00153 D5 2.66459 -0.00022 -0.00035 -0.22837 -0.22871 2.43588 D6 -0.48019 -0.00052 -0.00031 -0.24301 -0.24329 -0.72347 D7 -0.47383 0.00008 -0.00039 -0.21381 -0.21423 -0.68807 D8 2.66457 -0.00022 -0.00035 -0.22846 -0.22880 2.43577 D9 -3.13851 0.00026 -0.00001 0.00870 0.00870 -3.12981 D10 -0.00030 -0.00006 0.00001 0.00176 0.00178 0.00148 D11 -0.00030 -0.00006 0.00003 -0.00688 -0.00687 -0.00717 D12 3.13791 -0.00037 0.00005 -0.01382 -0.01378 3.12412 Item Value Threshold Converged? Maximum Force 0.004325 0.000450 NO RMS Force 0.000819 0.000300 NO Maximum Displacement 0.340139 0.001800 NO RMS Displacement 0.124744 0.001200 NO Predicted change in Energy=-1.454057D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.373798 1.043423 -0.197456 2 1 0 -3.041513 0.206885 -0.062622 3 1 0 -1.410435 0.761227 -0.599782 4 6 0 -2.709790 2.301253 0.093620 5 1 0 -3.701826 2.550667 0.485133 6 6 0 -1.825845 3.456415 -0.093667 7 1 0 -2.325920 4.348786 -0.485107 8 6 0 -0.523922 3.460903 0.197439 9 1 0 0.108968 4.324107 0.062739 10 1 0 0.000262 2.604829 0.599829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078804 0.000000 3 H 1.081466 1.804508 0.000000 4 C 1.334074 2.126225 2.130918 0.000000 5 H 2.121643 2.495869 3.103161 1.095273 0.000000 6 C 2.476601 3.469619 2.773582 1.466572 2.162103 7 H 3.318202 4.224442 3.704301 2.162099 2.463273 8 C 3.069559 4.122442 2.951223 2.476608 3.318188 9 H 4.122466 5.185823 3.929585 3.469624 4.224412 10 H 2.951240 3.929551 2.613045 2.773588 3.704260 6 7 8 9 10 6 C 0.000000 7 H 1.095275 0.000000 8 C 1.334079 2.121650 0.000000 9 H 2.126230 2.495881 1.078803 0.000000 10 H 2.130916 3.103159 1.081457 1.804494 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 -1.531769 -0.482883 -0.096128 2 1 0 -2.590597 -0.460972 0.109346 3 1 0 -1.197909 -1.419439 -0.521533 4 6 0 -0.719476 0.548331 0.141639 5 1 0 -1.097416 1.487736 0.559136 6 6 0 0.719473 0.548326 -0.141658 7 1 0 1.097432 1.487767 -0.559058 8 6 0 1.531765 -0.482895 0.096111 9 1 0 2.590617 -0.460943 -0.109229 10 1 0 1.197915 -1.419426 0.521556 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3652921 5.6474448 4.6221848 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 70.6468368631 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:\Y3T1\Computational - Transition State\Exercise 1\butadiene_struc_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000001 -0.001978 0.000001 Ang= -0.23 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) = 0.464749967877E-01 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000174208 0.000640379 -0.000115011 2 1 -0.000371507 -0.000535442 0.000063013 3 1 -0.000105690 0.000044587 0.000190271 4 6 -0.001986951 -0.002045494 0.000129253 5 1 0.000525510 -0.000413400 0.000024519 6 6 0.001456748 0.002456699 -0.000125420 7 1 0.000538629 -0.000400467 -0.000028427 8 6 -0.000583903 -0.000329226 0.000125049 9 1 0.000420485 0.000497714 -0.000068840 10 1 -0.000067529 0.000084651 -0.000194406 ------------------------------------------------------------------- Cartesian Forces: Max 0.002456699 RMS 0.000797838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002919770 RMS 0.000570415 Search for a local minimum. Step number 16 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 14 15 16 DE= -1.53D-04 DEPred=-1.45D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 4.59D-01 DXNew= 3.5676D-01 1.3774D+00 Trust test= 1.06D+00 RLast= 4.59D-01 DXMaxT set to 3.57D-01 ITU= 1 0 -1 0 0 0 -1 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00074 0.02077 0.02140 0.02439 0.02891 Eigenvalues --- 0.02891 0.04539 0.10357 0.15845 0.15999 Eigenvalues --- 0.16000 0.16000 0.16023 0.20793 0.22000 Eigenvalues --- 0.29747 0.34716 0.34924 0.35220 0.35401 Eigenvalues --- 0.35647 0.43516 0.57346 0.80732 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 RFO step: Lambda=-1.82586874D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.20225 -0.20225 Iteration 1 RMS(Cart)= 0.03732920 RMS(Int)= 0.00058800 Iteration 2 RMS(Cart)= 0.00080261 RMS(Int)= 0.00000558 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000558 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03864 0.00065 -0.00019 0.00240 0.00221 2.04085 R2 2.04368 -0.00018 0.00034 -0.00093 -0.00058 2.04309 R3 2.52104 -0.00025 -0.00009 -0.00099 -0.00108 2.51995 R4 2.06977 -0.00056 0.00023 -0.00200 -0.00177 2.06800 R5 2.77142 0.00292 0.00098 0.00716 0.00813 2.77955 R6 2.06977 -0.00056 0.00023 -0.00200 -0.00177 2.06800 R7 2.52104 -0.00025 -0.00009 -0.00100 -0.00109 2.51995 R8 2.03864 0.00065 -0.00019 0.00240 0.00221 2.04085 R9 2.04366 -0.00017 0.00034 -0.00091 -0.00057 2.04309 A1 1.97741 -0.00002 0.00044 -0.00038 0.00006 1.97747 A2 2.15072 0.00008 0.00058 0.00056 0.00114 2.15186 A3 2.15501 -0.00005 -0.00103 -0.00015 -0.00118 2.15383 A4 2.11860 -0.00036 0.00161 -0.00065 0.00094 2.11954 A5 2.16879 0.00018 -0.00191 -0.00052 -0.00245 2.16634 A6 1.99566 0.00018 0.00028 0.00131 0.00158 1.99725 A7 1.99566 0.00019 0.00028 0.00133 0.00159 1.99725 A8 2.16879 0.00018 -0.00191 -0.00053 -0.00245 2.16634 A9 2.11860 -0.00036 0.00161 -0.00066 0.00094 2.11954 A10 2.15073 0.00007 0.00058 0.00055 0.00113 2.15186 A11 2.15501 -0.00005 -0.00103 -0.00015 -0.00118 2.15384 A12 1.97740 -0.00002 0.00044 -0.00037 0.00007 1.97747 D1 -0.00721 0.00006 -0.00140 0.00677 0.00536 -0.00185 D2 -3.12997 -0.00006 0.00173 -0.00268 -0.00095 -3.13091 D3 3.12429 0.00018 -0.00276 0.01083 0.00807 3.13236 D4 0.00153 0.00005 0.00037 0.00139 0.00176 0.00329 D5 2.43588 -0.00005 -0.04626 -0.02648 -0.07274 2.36313 D6 -0.72347 0.00006 -0.04921 -0.01746 -0.06666 -0.79013 D7 -0.68807 -0.00017 -0.04333 -0.03532 -0.07865 -0.76672 D8 2.43577 -0.00005 -0.04628 -0.02629 -0.07257 2.36320 D9 -3.12981 -0.00007 0.00176 -0.00297 -0.00121 -3.13102 D10 0.00148 0.00006 0.00036 0.00148 0.00185 0.00333 D11 -0.00717 0.00006 -0.00139 0.00668 0.00529 -0.00188 D12 3.12412 0.00018 -0.00279 0.01114 0.00835 3.13247 Item Value Threshold Converged? Maximum Force 0.002920 0.000450 NO RMS Force 0.000570 0.000300 NO Maximum Displacement 0.096488 0.001800 NO RMS Displacement 0.037372 0.001200 NO Predicted change in Energy=-2.447310D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.382578 1.041993 -0.211839 2 1 0 -3.046881 0.203655 -0.062741 3 1 0 -1.433376 0.763203 -0.647952 4 6 0 -2.705367 2.296816 0.103523 5 1 0 -3.679675 2.544071 0.536147 6 6 0 -1.820418 3.453318 -0.103470 7 1 0 -2.313752 4.329086 -0.536166 8 6 0 -0.524852 3.469783 0.211905 9 1 0 0.110699 4.330108 0.062721 10 1 0 -0.007617 2.626462 0.647999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079972 0.000000 3 H 1.081158 1.805261 0.000000 4 C 1.333502 2.127346 2.129470 0.000000 5 H 2.120892 2.497327 3.101522 1.094338 0.000000 6 C 2.478357 3.473641 2.771818 1.470876 2.166259 7 H 3.303772 4.216728 3.674654 2.166261 2.490358 8 C 3.086239 4.135657 2.981668 2.478355 3.303784 9 H 4.135640 5.197468 3.951207 3.473639 4.216752 10 H 2.981662 3.951237 2.680300 2.771818 3.674685 6 7 8 9 10 6 C 0.000000 7 H 1.094338 0.000000 8 C 1.333501 2.120891 0.000000 9 H 2.127344 2.497324 1.079972 0.000000 10 H 2.129470 3.101522 1.081157 1.805259 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 -1.539626 -0.476747 -0.103746 2 1 0 -2.595955 -0.458635 0.120265 3 1 0 -1.215785 -1.399991 -0.563801 4 6 0 -0.719028 0.542152 0.154500 5 1 0 -1.083315 1.466171 0.613911 6 6 0 0.719028 0.542157 -0.154488 7 1 0 1.083299 1.466152 -0.613961 8 6 0 1.539630 -0.476737 0.103758 9 1 0 2.595941 -0.458654 -0.120338 10 1 0 1.215791 -1.399995 0.563783 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5399992 5.5850423 4.6180105 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 70.6043356672 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:\Y3T1\Computational - Transition State\Exercise 1\butadiene_struc_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000818 -0.000001 Ang= 0.09 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) = 0.464537023890E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000090424 0.000239619 0.000007247 2 1 -0.000052204 -0.000008652 -0.000031147 3 1 0.000004062 -0.000063023 0.000002476 4 6 -0.000203923 -0.000062197 0.000234298 5 1 0.000280377 0.000051573 -0.000159384 6 6 0.000007699 0.000210894 -0.000236213 7 1 0.000022600 -0.000283644 0.000162104 8 6 -0.000204091 -0.000151785 -0.000015754 9 1 -0.000006048 0.000053989 0.000034758 10 1 0.000061104 0.000013226 0.000001616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283644 RMS 0.000136750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000301276 RMS 0.000105854 Search for a local minimum. Step number 17 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 14 16 17 DE= -2.13D-05 DEPred=-2.45D-05 R= 8.70D-01 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 6.0000D-01 4.3985D-01 Trust test= 8.70D-01 RLast= 1.47D-01 DXMaxT set to 4.40D-01 ITU= 1 1 0 -1 0 0 0 -1 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00083 0.02076 0.02085 0.02498 0.02891 Eigenvalues --- 0.02891 0.04541 0.10304 0.15861 0.15999 Eigenvalues --- 0.16000 0.16000 0.16482 0.20737 0.22000 Eigenvalues --- 0.28771 0.33184 0.34924 0.35220 0.35401 Eigenvalues --- 0.35545 0.44266 0.57346 0.80918 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 RFO step: Lambda=-7.69533540D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91419 0.05510 0.03072 Iteration 1 RMS(Cart)= 0.00813600 RMS(Int)= 0.00002976 Iteration 2 RMS(Cart)= 0.00003640 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04085 0.00003 -0.00016 0.00048 0.00032 2.04117 R2 2.04309 0.00002 0.00000 -0.00004 -0.00004 2.04305 R3 2.51995 -0.00014 0.00011 -0.00022 -0.00012 2.51984 R4 2.06800 -0.00030 0.00012 -0.00096 -0.00085 2.06715 R5 2.77955 -0.00019 -0.00085 0.00050 -0.00035 2.77921 R6 2.06800 -0.00030 0.00012 -0.00096 -0.00085 2.06715 R7 2.51995 -0.00014 0.00011 -0.00022 -0.00012 2.51984 R8 2.04085 0.00003 -0.00016 0.00048 0.00032 2.04117 R9 2.04309 0.00002 0.00000 -0.00004 -0.00004 2.04305 A1 1.97747 -0.00003 -0.00007 -0.00041 -0.00048 1.97699 A2 2.15186 -0.00007 -0.00019 -0.00034 -0.00053 2.15134 A3 2.15383 0.00009 0.00026 0.00075 0.00100 2.15484 A4 2.11954 0.00011 -0.00032 0.00040 0.00008 2.11961 A5 2.16634 0.00002 0.00050 0.00014 0.00064 2.16698 A6 1.99725 -0.00013 -0.00018 -0.00056 -0.00074 1.99651 A7 1.99725 -0.00013 -0.00018 -0.00057 -0.00075 1.99650 A8 2.16634 0.00002 0.00050 0.00015 0.00065 2.16699 A9 2.11954 0.00011 -0.00032 0.00040 0.00008 2.11961 A10 2.15186 -0.00007 -0.00019 -0.00034 -0.00052 2.15134 A11 2.15384 0.00009 0.00026 0.00074 0.00100 2.15484 A12 1.97747 -0.00003 -0.00007 -0.00041 -0.00048 1.97699 D1 -0.00185 0.00001 -0.00025 0.00048 0.00023 -0.00161 D2 -3.13091 0.00007 -0.00018 0.00258 0.00239 -3.12852 D3 3.13236 -0.00002 -0.00027 0.00008 -0.00020 3.13216 D4 0.00329 0.00004 -0.00021 0.00217 0.00196 0.00526 D5 2.36313 0.00002 0.01327 0.00170 0.01496 2.37810 D6 -0.79013 -0.00004 0.01319 -0.00035 0.01284 -0.77729 D7 -0.76672 0.00007 0.01333 0.00365 0.01699 -0.74974 D8 2.36320 0.00001 0.01326 0.00161 0.01486 2.37806 D9 -3.13102 0.00007 -0.00016 0.00272 0.00255 -3.12846 D10 0.00333 0.00004 -0.00021 0.00212 0.00191 0.00524 D11 -0.00188 0.00001 -0.00024 0.00052 0.00028 -0.00160 D12 3.13247 -0.00002 -0.00029 -0.00007 -0.00036 3.13211 Item Value Threshold Converged? Maximum Force 0.000301 0.000450 YES RMS Force 0.000106 0.000300 YES Maximum Displacement 0.021556 0.001800 NO RMS Displacement 0.008136 0.001200 NO Predicted change in Energy=-1.345449D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.381142 1.041982 -0.208780 2 1 0 -3.047441 0.204274 -0.063875 3 1 0 -1.428742 0.761263 -0.636545 4 6 0 -2.706306 2.297337 0.101726 5 1 0 -3.683769 2.545488 0.525498 6 6 0 -1.821158 3.454081 -0.101731 7 1 0 -2.316194 4.332695 -0.525490 8 6 0 -0.524458 3.468381 0.208795 9 1 0 0.109941 4.330506 0.063933 10 1 0 -0.004549 2.622488 0.636595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080142 0.000000 3 H 1.081135 1.805097 0.000000 4 C 1.333439 2.127136 2.129962 0.000000 5 H 2.120502 2.496709 3.101443 1.093890 0.000000 6 C 2.478561 3.473680 2.773317 1.470694 2.165243 7 H 3.306557 4.218018 3.681716 2.165242 2.483737 8 C 3.083676 4.134512 2.976713 2.478562 3.306550 9 H 4.134521 5.197230 3.949394 3.473681 4.218005 10 H 2.976719 3.949381 2.667090 2.773319 3.681702 6 7 8 9 10 6 C 0.000000 7 H 1.093890 0.000000 8 C 1.333440 2.120502 0.000000 9 H 2.127137 2.496709 1.080142 0.000000 10 H 2.129962 3.101443 1.081135 1.805097 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 -1.538455 -0.477862 -0.102102 2 1 0 -2.595984 -0.457785 0.116839 3 1 0 -1.213216 -1.404816 -0.553576 4 6 0 -0.719444 0.543246 0.152101 5 1 0 -1.085956 1.470312 0.602447 6 6 0 0.719444 0.543243 -0.152106 7 1 0 1.085965 1.470321 -0.602421 8 6 0 1.538452 -0.477868 0.102096 9 1 0 2.595991 -0.457774 -0.116802 10 1 0 1.213215 -1.404815 0.553585 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5162116 5.5944123 4.6166903 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 70.6097386447 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:\Y3T1\Computational - Transition State\Exercise 1\butadiene_struc_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000151 0.000001 Ang= -0.02 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) = 0.464523143481E-01 A.U. after 10 cycles NFock= 9 Conv=0.62D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025834 -0.000008513 -0.000005410 2 1 0.000006834 0.000015018 0.000009385 3 1 0.000000501 0.000001891 -0.000007105 4 6 -0.000094172 -0.000043875 -0.000010395 5 1 0.000057740 0.000030168 -0.000016422 6 6 0.000016937 0.000103281 0.000011363 7 1 -0.000013603 -0.000063851 0.000015005 8 6 0.000013630 -0.000021105 0.000009678 9 1 -0.000012409 -0.000011360 -0.000011214 10 1 -0.000001290 -0.000001653 0.000005115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103281 RMS 0.000033333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053727 RMS 0.000021811 Search for a local minimum. Step number 18 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 14 15 16 17 18 DE= -1.39D-06 DEPred=-1.35D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.04D-02 DXNew= 7.3974D-01 9.1246D-02 Trust test= 1.03D+00 RLast= 3.04D-02 DXMaxT set to 4.40D-01 ITU= 1 1 1 0 -1 0 0 0 -1 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00085 0.02077 0.02137 0.02681 0.02891 Eigenvalues --- 0.02894 0.04598 0.10436 0.14768 0.15862 Eigenvalues --- 0.15999 0.16000 0.16000 0.20927 0.22000 Eigenvalues --- 0.28502 0.31956 0.34924 0.35219 0.35401 Eigenvalues --- 0.35410 0.44069 0.57346 0.80707 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 RFO step: Lambda=-3.63093440D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99648 0.00513 -0.00186 0.00025 Iteration 1 RMS(Cart)= 0.00057025 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04117 -0.00001 0.00000 -0.00006 -0.00006 2.04112 R2 2.04305 0.00000 0.00000 0.00002 0.00002 2.04307 R3 2.51984 0.00000 0.00000 -0.00001 -0.00001 2.51982 R4 2.06715 -0.00005 0.00000 -0.00018 -0.00018 2.06697 R5 2.77921 0.00000 0.00001 0.00007 0.00008 2.77929 R6 2.06715 -0.00005 0.00000 -0.00018 -0.00018 2.06697 R7 2.51984 0.00000 0.00000 -0.00001 -0.00002 2.51982 R8 2.04117 -0.00001 0.00000 -0.00006 -0.00006 2.04112 R9 2.04305 0.00000 0.00000 0.00002 0.00002 2.04307 A1 1.97699 0.00001 0.00000 0.00006 0.00006 1.97705 A2 2.15134 -0.00001 0.00000 -0.00006 -0.00006 2.15127 A3 2.15484 0.00000 0.00000 0.00000 0.00000 2.15483 A4 2.11961 0.00005 0.00000 0.00037 0.00037 2.11998 A5 2.16698 -0.00002 0.00000 -0.00009 -0.00010 2.16689 A6 1.99651 -0.00004 0.00000 -0.00027 -0.00026 1.99624 A7 1.99650 -0.00004 0.00000 -0.00027 -0.00026 1.99624 A8 2.16699 -0.00002 0.00000 -0.00010 -0.00010 2.16689 A9 2.11961 0.00005 0.00000 0.00037 0.00037 2.11998 A10 2.15134 -0.00001 0.00000 -0.00006 -0.00006 2.15127 A11 2.15484 0.00000 0.00000 0.00000 0.00000 2.15483 A12 1.97699 0.00001 0.00000 0.00006 0.00006 1.97705 D1 -0.00161 0.00000 0.00001 -0.00008 -0.00007 -0.00168 D2 -3.12852 -0.00001 -0.00001 -0.00029 -0.00031 -3.12882 D3 3.13216 0.00000 0.00002 -0.00010 -0.00009 3.13208 D4 0.00526 -0.00001 0.00000 -0.00032 -0.00032 0.00493 D5 2.37810 0.00000 -0.00011 -0.00085 -0.00096 2.37714 D6 -0.77729 0.00001 -0.00009 -0.00058 -0.00067 -0.77796 D7 -0.74974 -0.00001 -0.00013 -0.00105 -0.00119 -0.75092 D8 2.37806 0.00000 -0.00011 -0.00079 -0.00090 2.37716 D9 -3.12846 -0.00001 -0.00001 -0.00038 -0.00039 -3.12886 D10 0.00524 -0.00001 0.00000 -0.00029 -0.00030 0.00494 D11 -0.00160 0.00000 0.00001 -0.00010 -0.00009 -0.00169 D12 3.13211 0.00000 0.00002 -0.00002 0.00000 3.13211 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001578 0.001800 YES RMS Displacement 0.000570 0.001200 YES Predicted change in Energy=-5.242280D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0801 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0811 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3334 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0939 -DE/DX = -0.0001 ! ! R5 R(4,6) 1.4707 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0939 -DE/DX = -0.0001 ! ! R7 R(6,8) 1.3334 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0801 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.2732 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.2625 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.463 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.4448 -DE/DX = 0.0001 ! ! A5 A(1,4,6) 124.1591 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3913 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.3913 -DE/DX = 0.0 ! ! A8 A(4,6,8) 124.1591 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.4448 -DE/DX = 0.0001 ! ! A10 A(6,8,9) 123.2624 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.4631 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.2731 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.0924 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -179.2509 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 179.4597 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 0.3013 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 136.255 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -44.5353 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -42.9567 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 136.253 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) -179.2478 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 0.3002 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) -0.0915 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 179.4565 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.381142 1.041982 -0.208780 2 1 0 -3.047441 0.204274 -0.063875 3 1 0 -1.428742 0.761263 -0.636545 4 6 0 -2.706306 2.297337 0.101726 5 1 0 -3.683769 2.545488 0.525498 6 6 0 -1.821158 3.454081 -0.101731 7 1 0 -2.316194 4.332695 -0.525490 8 6 0 -0.524458 3.468381 0.208795 9 1 0 0.109941 4.330506 0.063933 10 1 0 -0.004549 2.622488 0.636595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080142 0.000000 3 H 1.081135 1.805097 0.000000 4 C 1.333439 2.127136 2.129962 0.000000 5 H 2.120502 2.496709 3.101443 1.093890 0.000000 6 C 2.478561 3.473680 2.773317 1.470694 2.165243 7 H 3.306557 4.218018 3.681716 2.165242 2.483737 8 C 3.083676 4.134512 2.976713 2.478562 3.306550 9 H 4.134521 5.197230 3.949394 3.473681 4.218005 10 H 2.976719 3.949381 2.667090 2.773319 3.681702 6 7 8 9 10 6 C 0.000000 7 H 1.093890 0.000000 8 C 1.333440 2.120502 0.000000 9 H 2.127137 2.496709 1.080142 0.000000 10 H 2.129962 3.101443 1.081135 1.805097 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 -1.538455 -0.477862 -0.102102 2 1 0 -2.595984 -0.457785 0.116839 3 1 0 -1.213216 -1.404816 -0.553576 4 6 0 -0.719444 0.543246 0.152101 5 1 0 -1.085956 1.470312 0.602447 6 6 0 0.719444 0.543243 -0.152106 7 1 0 1.085965 1.470321 -0.602421 8 6 0 1.538452 -0.477868 0.102096 9 1 0 2.595991 -0.457774 -0.116802 10 1 0 1.213215 -1.404815 0.553585 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5162116 5.5944123 4.6166903 ********************************************************************** 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 -- -1.03428 -0.94201 -0.80281 -0.68309 -0.61425 Alpha occ. eigenvalues -- -0.54481 -0.53667 -0.47180 -0.43501 -0.41337 Alpha occ. eigenvalues -- -0.35897 Alpha virt. eigenvalues -- 0.01941 0.06362 0.16001 0.19570 0.21082 Alpha virt. eigenvalues -- 0.21447 0.21753 0.23287 0.23334 0.23588 Alpha virt. eigenvalues -- 0.24262 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03428 -0.94201 -0.80281 -0.68309 -0.61425 1 1 C 1S 0.36782 0.47757 0.37311 -0.22779 -0.04130 2 1PX 0.11686 0.02858 -0.10604 0.12959 0.34810 3 1PY 0.10337 0.09707 -0.13107 0.29634 -0.14107 4 1PZ 0.02201 0.02761 -0.01881 0.11750 -0.09447 5 2 H 1S 0.12216 0.21092 0.22886 -0.17472 -0.25324 6 3 H 1S 0.14537 0.17415 0.22757 -0.26520 0.14759 7 4 C 1S 0.50840 0.32405 -0.28409 0.30961 0.00226 8 1PX 0.05419 -0.22633 -0.23247 -0.14604 0.29124 9 1PY -0.08926 -0.10311 -0.23128 0.13393 -0.30510 10 1PZ -0.03968 -0.01369 -0.01208 0.12934 -0.11774 11 5 H 1S 0.18133 0.13804 -0.19865 0.27747 -0.26572 12 6 C 1S 0.50840 -0.32405 -0.28409 -0.30961 0.00226 13 1PX -0.05419 -0.22633 0.23247 -0.14604 -0.29124 14 1PY -0.08926 0.10311 -0.23128 -0.13393 -0.30510 15 1PZ 0.03968 -0.01369 0.01208 0.12934 0.11773 16 7 H 1S 0.18133 -0.13804 -0.19865 -0.27747 -0.26573 17 8 C 1S 0.36782 -0.47757 0.37311 0.22779 -0.04129 18 1PX -0.11686 0.02858 0.10604 0.12959 -0.34810 19 1PY 0.10338 -0.09708 -0.13107 -0.29634 -0.14107 20 1PZ -0.02201 0.02761 0.01882 0.11750 0.09447 21 9 H 1S 0.12216 -0.21092 0.22886 0.17472 -0.25324 22 10 H 1S 0.14537 -0.17415 0.22758 0.26520 0.14759 6 7 8 9 10 O O O O O Eigenvalues -- -0.54481 -0.53667 -0.47180 -0.43501 -0.41337 1 1 C 1S -0.01893 0.01260 0.01543 0.00800 0.04585 2 1PX 0.15653 0.44859 -0.19203 0.31093 0.14251 3 1PY 0.40272 0.07102 0.38456 -0.11602 -0.06660 4 1PZ 0.16542 -0.15113 0.08543 -0.12704 0.42751 5 2 H 1S -0.09531 -0.32552 0.17126 -0.27261 -0.01821 6 3 H 1S -0.27092 0.09270 -0.31042 0.21712 -0.04673 7 4 C 1S 0.00859 0.05356 -0.08176 -0.05075 -0.02546 8 1PX -0.31059 -0.04388 -0.06029 -0.40058 0.08542 9 1PY -0.30633 -0.24143 -0.20677 0.14853 -0.32673 10 1PZ -0.00015 -0.24754 -0.25037 0.11111 0.38984 11 5 H 1S -0.11283 -0.17834 -0.25740 0.23399 -0.14560 12 6 C 1S 0.00859 -0.05356 0.08176 -0.05075 0.02546 13 1PX 0.31059 -0.04389 -0.06029 0.40059 0.08543 14 1PY -0.30633 0.24144 0.20677 0.14853 0.32672 15 1PZ 0.00014 -0.24753 -0.25036 -0.11110 0.38985 16 7 H 1S -0.11283 0.17834 0.25740 0.23399 0.14560 17 8 C 1S -0.01893 -0.01260 -0.01542 0.00800 -0.04585 18 1PX -0.15652 0.44860 -0.19203 -0.31093 0.14250 19 1PY 0.40272 -0.07103 -0.38456 -0.11603 0.06661 20 1PZ -0.16544 -0.15111 0.08543 0.12703 0.42751 21 9 H 1S -0.09531 0.32552 -0.17126 -0.27261 0.01821 22 10 H 1S -0.27093 -0.09269 0.31042 0.21712 0.04673 11 12 13 14 15 O V V V V Eigenvalues -- -0.35897 0.01941 0.06362 0.16001 0.19570 1 1 C 1S -0.02268 -0.02396 0.03302 -0.00379 -0.08209 2 1PX 0.07028 0.07650 0.10614 0.13608 -0.01773 3 1PY -0.23447 -0.23093 -0.13185 -0.00105 -0.29740 4 1PZ 0.49398 0.48077 0.41002 -0.03059 -0.09015 5 2 H 1S 0.01044 0.00729 -0.01035 0.21671 0.08780 6 3 H 1S 0.00852 -0.00155 0.00261 -0.09529 -0.25115 7 4 C 1S 0.00553 0.00893 -0.00690 0.27205 -0.03603 8 1PX 0.07226 -0.08603 -0.09132 0.57606 -0.04511 9 1PY -0.11053 0.16848 0.21597 -0.02098 -0.35078 10 1PZ 0.41744 -0.41349 -0.49335 -0.12123 -0.20116 11 5 H 1S 0.06042 0.04695 -0.06009 0.05906 0.39843 12 6 C 1S 0.00553 -0.00892 -0.00691 -0.27205 -0.03603 13 1PX -0.07226 -0.08603 0.09132 0.57606 0.04511 14 1PY -0.11051 -0.16847 0.21596 0.02098 -0.35078 15 1PZ -0.41744 -0.41350 0.49335 -0.12123 0.20115 16 7 H 1S 0.06042 -0.04695 -0.06009 -0.05906 0.39843 17 8 C 1S -0.02267 0.02395 0.03303 0.00379 -0.08208 18 1PX -0.07027 0.07648 -0.10612 0.13608 0.01773 19 1PY -0.23448 0.23093 -0.13185 0.00105 -0.29740 20 1PZ -0.49398 0.48078 -0.41002 -0.03058 0.09016 21 9 H 1S 0.01044 -0.00728 -0.01036 -0.21671 0.08779 22 10 H 1S 0.00852 0.00155 0.00261 0.09529 -0.25115 16 17 18 19 20 V V V V V Eigenvalues -- 0.21082 0.21447 0.21753 0.23287 0.23334 1 1 C 1S 0.07948 0.19038 0.09215 0.17737 0.40749 2 1PX 0.08004 0.22655 0.44264 -0.37066 -0.11904 3 1PY -0.18218 0.36114 0.12646 0.07866 0.09181 4 1PZ -0.10751 0.11592 -0.04467 0.10366 0.05628 5 2 H 1S 0.04527 0.02355 0.35004 -0.45962 -0.39263 6 3 H 1S -0.30218 0.13386 -0.13421 0.08336 -0.15158 7 4 C 1S -0.24551 -0.39056 -0.26620 0.04301 -0.23192 8 1PX -0.04774 0.15198 0.17587 0.22252 0.20510 9 1PY -0.29872 0.22546 0.14659 -0.12039 0.03930 10 1PZ -0.07856 0.03274 0.04453 -0.08813 -0.00852 11 5 H 1S 0.43727 0.15015 0.10862 0.14939 0.18344 12 6 C 1S 0.24551 0.39057 -0.26619 -0.04295 -0.23192 13 1PX -0.04774 0.15199 -0.17586 0.22257 -0.20506 14 1PY 0.29872 -0.22546 0.14659 0.12038 0.03933 15 1PZ -0.07855 0.03274 -0.04453 -0.08812 0.00849 16 7 H 1S -0.43727 -0.15016 0.10860 -0.14943 0.18340 17 8 C 1S -0.07948 -0.19038 0.09214 -0.17745 0.40746 18 1PX 0.08005 0.22657 -0.44264 -0.37069 0.11897 19 1PY 0.18218 -0.36115 0.12644 -0.07869 0.09179 20 1PZ -0.10751 0.11592 0.04466 0.10366 -0.05624 21 9 H 1S -0.04527 -0.02356 0.35004 0.45970 -0.39254 22 10 H 1S 0.30218 -0.13385 -0.13421 -0.08333 -0.15161 21 22 V V Eigenvalues -- 0.23588 0.24262 1 1 C 1S -0.20123 -0.37805 2 1PX -0.07835 -0.06682 3 1PY 0.30227 0.14919 4 1PZ 0.14599 0.06864 5 2 H 1S 0.02436 0.16868 6 3 H 1S 0.42497 0.40859 7 4 C 1S -0.17931 -0.01325 8 1PX 0.11261 -0.02087 9 1PY -0.15693 -0.28329 10 1PZ -0.10912 -0.08038 11 5 H 1S 0.27951 0.20719 12 6 C 1S -0.17931 0.01325 13 1PX -0.11261 -0.02087 14 1PY -0.15694 0.28329 15 1PZ 0.10912 -0.08037 16 7 H 1S 0.27951 -0.20719 17 8 C 1S -0.20124 0.37804 18 1PX 0.07835 -0.06682 19 1PY 0.30227 -0.14919 20 1PZ -0.14599 0.06864 21 9 H 1S 0.02437 -0.16867 22 10 H 1S 0.42498 -0.40858 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11921 2 1PX -0.03934 1.09644 3 1PY -0.05131 -0.04589 1.06599 4 1PZ -0.00988 -0.02894 0.02951 1.04950 5 2 H 1S 0.55680 -0.79043 0.04361 0.17533 0.85116 6 3 H 1S 0.55354 0.27016 -0.68656 -0.34015 -0.00047 7 4 C 1S 0.32540 0.32351 0.38958 0.09256 -0.01425 8 1PX -0.30037 -0.11410 -0.39560 0.05570 -0.00118 9 1PY -0.39599 -0.40480 -0.19156 -0.40179 0.00992 10 1PZ -0.09585 0.05697 -0.39913 0.80009 0.00281 11 5 H 1S -0.00797 -0.00466 -0.02164 -0.01317 -0.02233 12 6 C 1S -0.00453 -0.01841 0.00052 0.01511 0.05262 13 1PX 0.01082 0.02879 0.00663 0.00267 -0.07808 14 1PY 0.00786 -0.00178 -0.01066 0.03007 -0.00601 15 1PZ -0.00458 -0.02112 -0.01218 -0.01009 0.01767 16 7 H 1S 0.03273 0.04103 0.00368 0.07031 -0.01136 17 8 C 1S -0.01062 -0.01276 0.01816 -0.03162 0.00387 18 1PX 0.01276 0.00767 0.00469 -0.00009 -0.00205 19 1PY 0.01816 -0.00469 0.04756 -0.09509 -0.00699 20 1PZ 0.03162 -0.00010 0.09509 -0.13963 -0.00998 21 9 H 1S 0.00387 0.00205 -0.00699 0.00998 0.00860 22 10 H 1S 0.00229 0.00958 -0.00111 0.00728 -0.00279 6 7 8 9 10 6 3 H 1S 0.84623 7 4 C 1S 0.00430 1.10585 8 1PX 0.01143 -0.01169 0.97874 9 1PY 0.01452 0.05839 -0.02668 1.03803 10 1PZ 0.00339 0.02511 -0.00892 0.03112 0.99008 11 5 H 1S 0.08890 0.56269 -0.27312 0.68049 0.32711 12 6 C 1S -0.01915 0.26157 0.46093 -0.02298 -0.10647 13 1PX 0.02846 -0.46093 -0.63709 0.02240 0.18280 14 1PY 0.00013 -0.02298 -0.02240 0.09258 0.01954 15 1PZ -0.00391 0.10646 0.18279 -0.01955 0.18135 16 7 H 1S 0.00638 -0.02066 -0.02970 0.01338 -0.01621 17 8 C 1S 0.00229 -0.00452 -0.01082 0.00786 0.00458 18 1PX -0.00958 0.01841 0.02879 0.00178 -0.02112 19 1PY -0.00111 0.00052 -0.00663 -0.01066 0.01218 20 1PZ -0.00728 -0.01511 0.00268 -0.03007 -0.01009 21 9 H 1S -0.00279 0.05262 0.07808 -0.00601 -0.01767 22 10 H 1S 0.01504 -0.01915 -0.02846 0.00013 0.00391 11 12 13 14 15 11 5 H 1S 0.85877 12 6 C 1S -0.02066 1.10585 13 1PX 0.02970 0.01169 0.97874 14 1PY 0.01338 0.05839 0.02668 1.03803 15 1PZ 0.01621 -0.02511 -0.00891 -0.03112 0.99008 16 7 H 1S -0.00244 0.56269 0.27313 0.68050 -0.32709 17 8 C 1S 0.03273 0.32540 0.30037 -0.39599 0.09583 18 1PX -0.04103 -0.32351 -0.11410 0.40479 0.05695 19 1PY 0.00368 0.38958 0.39560 -0.19157 0.39913 20 1PZ -0.07031 -0.09257 0.05569 0.40178 0.80010 21 9 H 1S -0.01136 -0.01425 0.00119 0.00993 -0.00280 22 10 H 1S 0.00638 0.00430 -0.01143 0.01452 -0.00339 16 17 18 19 20 16 7 H 1S 0.85877 17 8 C 1S -0.00797 1.11921 18 1PX 0.00466 0.03934 1.09644 19 1PY -0.02164 -0.05131 0.04589 1.06599 20 1PZ 0.01317 0.00987 -0.02894 -0.02950 1.04950 21 9 H 1S -0.02233 0.55680 0.79043 0.04361 -0.17531 22 10 H 1S 0.08890 0.55354 -0.27016 -0.68656 0.34015 21 22 21 9 H 1S 0.85116 22 10 H 1S -0.00047 0.84623 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11921 2 1PX 0.00000 1.09644 3 1PY 0.00000 0.00000 1.06599 4 1PZ 0.00000 0.00000 0.00000 1.04950 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85116 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 0.84623 7 4 C 1S 0.00000 1.10585 8 1PX 0.00000 0.00000 0.97874 9 1PY 0.00000 0.00000 0.00000 1.03803 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.99008 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 0.85877 12 6 C 1S 0.00000 1.10585 13 1PX 0.00000 0.00000 0.97874 14 1PY 0.00000 0.00000 0.00000 1.03803 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.99008 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 0.85877 17 8 C 1S 0.00000 1.11921 18 1PX 0.00000 0.00000 1.09644 19 1PY 0.00000 0.00000 0.00000 1.06599 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04950 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 0.85116 22 10 H 1S 0.00000 0.84623 Gross orbital populations: 1 1 1 C 1S 1.11921 2 1PX 1.09644 3 1PY 1.06599 4 1PZ 1.04950 5 2 H 1S 0.85116 6 3 H 1S 0.84623 7 4 C 1S 1.10585 8 1PX 0.97874 9 1PY 1.03803 10 1PZ 0.99008 11 5 H 1S 0.85877 12 6 C 1S 1.10585 13 1PX 0.97874 14 1PY 1.03803 15 1PZ 0.99008 16 7 H 1S 0.85877 17 8 C 1S 1.11921 18 1PX 1.09644 19 1PY 1.06599 20 1PZ 1.04950 21 9 H 1S 0.85116 22 10 H 1S 0.84623 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331138 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.851160 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.846234 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112699 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858770 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112698 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 0.858770 0.000000 0.000000 0.000000 8 C 0.000000 4.331138 0.000000 0.000000 9 H 0.000000 0.000000 0.851159 0.000000 10 H 0.000000 0.000000 0.000000 0.846234 Mulliken charges: 1 1 C -0.331138 2 H 0.148840 3 H 0.153766 4 C -0.112699 5 H 0.141230 6 C -0.112698 7 H 0.141230 8 C -0.331138 9 H 0.148841 10 H 0.153766 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028531 4 C 0.028531 6 C 0.028532 8 C -0.028531 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1429 Z= 0.0001 Tot= 0.1429 N-N= 7.060973864469D+01 E-N=-1.143402199397D+02 KE=-1.311219822176D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034285 -1.013598 2 O -0.942015 -0.919943 3 O -0.802807 -0.789226 4 O -0.683095 -0.673551 5 O -0.614247 -0.577736 6 O -0.544811 -0.475365 7 O -0.536667 -0.498283 8 O -0.471801 -0.460801 9 O -0.435011 -0.423395 10 O -0.413368 -0.383796 11 O -0.358970 -0.340407 12 V 0.019413 -0.241466 13 V 0.063624 -0.213451 14 V 0.160010 -0.164504 15 V 0.195703 -0.190174 16 V 0.210821 -0.215739 17 V 0.214465 -0.145172 18 V 0.217532 -0.160837 19 V 0.232868 -0.178375 20 V 0.233337 -0.205547 21 V 0.235883 -0.192295 22 V 0.242621 -0.195029 Total kinetic energy from orbitals=-1.311219822176D+01 1|1| IMPERIAL COLLEGE-CHWS-267|FOpt|RPM6|ZDO|C4H6|JHT114|06-Feb-2018|0 ||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop =full gfprint||Title Card Required||0,1|C,-2.3811424772,1.0419818538,- 0.2087795722|H,-3.047441154,0.2042735871,-0.0638746251|H,-1.4287423784 ,0.7612627501,-0.636545165|C,-2.7063062251,2.2973366449,0.101725903|H, -3.6837688435,2.5454877752,0.5254978405|C,-1.8211580941,3.4540812392,- 0.1017312015|H,-2.3161936392,4.3326953972,-0.5254897933|C,-0.524458204 8,3.4683808656,0.2087948106|H,0.1099413601,4.3305061607,0.0639334441|H ,-0.0045491537,2.6224882062,0.636594669||Version=EM64W-G09RevD.01|Stat e=1-A|HF=0.0464523|RMSD=6.201e-009|RMSF=3.333e-005|Dipole=-0.0446443,0 .0341676,0.0000296|PG=C01 [X(C4H6)]||@ Fatherhood is pretending the present you love most is soap-on-a-rope. -- Bill Cosby Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 10:53:11 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:\Y3T1\Computational - Transition State\Exercise 1\butadiene_struc_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.3811424772,1.0419818538,-0.2087795722 H,0,-3.047441154,0.2042735871,-0.0638746251 H,0,-1.4287423784,0.7612627501,-0.636545165 C,0,-2.7063062251,2.2973366449,0.101725903 H,0,-3.6837688435,2.5454877752,0.5254978405 C,0,-1.8211580941,3.4540812392,-0.1017312015 H,0,-2.3161936392,4.3326953972,-0.5254897933 C,0,-0.5244582048,3.4683808656,0.2087948106 H,0,0.1099413601,4.3305061607,0.0639334441 H,0,-0.0045491537,2.6224882062,0.636594669 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0801 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0811 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3334 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0939 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.4707 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0939 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.3334 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0801 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0811 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.2732 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.2625 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.463 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 121.4448 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 124.1591 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 114.3913 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 114.3913 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 124.1591 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 121.4448 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 123.2624 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 123.4631 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 113.2731 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -0.0924 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -179.2509 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 179.4597 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 0.3013 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 136.255 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) -44.5353 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) -42.9567 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) 136.253 calculate D2E/DX2 analytically ! ! D9 D(4,6,8,9) -179.2478 calculate D2E/DX2 analytically ! ! D10 D(4,6,8,10) 0.3002 calculate D2E/DX2 analytically ! ! D11 D(7,6,8,9) -0.0915 calculate D2E/DX2 analytically ! ! D12 D(7,6,8,10) 179.4565 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 -2.381142 1.041982 -0.208780 2 1 0 -3.047441 0.204274 -0.063875 3 1 0 -1.428742 0.761263 -0.636545 4 6 0 -2.706306 2.297337 0.101726 5 1 0 -3.683769 2.545488 0.525498 6 6 0 -1.821158 3.454081 -0.101731 7 1 0 -2.316194 4.332695 -0.525490 8 6 0 -0.524458 3.468381 0.208795 9 1 0 0.109941 4.330506 0.063933 10 1 0 -0.004549 2.622488 0.636595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080142 0.000000 3 H 1.081135 1.805097 0.000000 4 C 1.333439 2.127136 2.129962 0.000000 5 H 2.120502 2.496709 3.101443 1.093890 0.000000 6 C 2.478561 3.473680 2.773317 1.470694 2.165243 7 H 3.306557 4.218018 3.681716 2.165242 2.483737 8 C 3.083676 4.134512 2.976713 2.478562 3.306550 9 H 4.134521 5.197230 3.949394 3.473681 4.218005 10 H 2.976719 3.949381 2.667090 2.773319 3.681702 6 7 8 9 10 6 C 0.000000 7 H 1.093890 0.000000 8 C 1.333440 2.120502 0.000000 9 H 2.127137 2.496709 1.080142 0.000000 10 H 2.129962 3.101443 1.081135 1.805097 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 -1.538455 -0.477862 -0.102102 2 1 0 -2.595984 -0.457785 0.116839 3 1 0 -1.213216 -1.404816 -0.553576 4 6 0 -0.719444 0.543246 0.152101 5 1 0 -1.085956 1.470312 0.602447 6 6 0 0.719444 0.543243 -0.152106 7 1 0 1.085965 1.470321 -0.602421 8 6 0 1.538452 -0.477868 0.102096 9 1 0 2.595991 -0.457774 -0.116802 10 1 0 1.213215 -1.404815 0.553585 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5162116 5.5944123 4.6166903 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.907258686971 -0.903029110157 -0.192945580093 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 -4.905699298672 -0.865087618196 0.220793689679 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 -2.292645418087 -2.654717968306 -1.046107343934 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 -1.359551846656 1.026586055430 0.287428399277 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 -2.052159953505 2.778487304098 1.138459359591 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 1.359552062094 1.026581152835 -0.287439570554 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 2.052176505675 2.778504725089 -1.138410365640 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 2.907253871983 -0.903038820545 0.192933985963 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 4.905711929114 -0.865067293745 -0.220723163772 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 2.292643832775 -2.654714814319 1.046124416518 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 70.6097386447 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:\Y3T1\Computational - Transition State\Exercise 1\butadiene_struc_PM6.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) = 0.464523143482E-01 A.U. after 2 cycles NFock= 1 Conv=0.56D-09 -V/T= 1.0035 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.63D-01 Max=3.20D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.17D-02 Max=2.33D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.16D-03 Max=3.10D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=8.51D-04 Max=3.59D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.14D-05 Max=2.78D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=8.88D-06 Max=3.00D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=9.75D-07 Max=3.43D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 13 RMS=1.53D-07 Max=4.93D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 1 RMS=1.49D-08 Max=6.74D-08 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=8.84D-09 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.69 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 -- -1.03428 -0.94201 -0.80281 -0.68309 -0.61425 Alpha occ. eigenvalues -- -0.54481 -0.53667 -0.47180 -0.43501 -0.41337 Alpha occ. eigenvalues -- -0.35897 Alpha virt. eigenvalues -- 0.01941 0.06362 0.16001 0.19570 0.21082 Alpha virt. eigenvalues -- 0.21447 0.21753 0.23287 0.23334 0.23588 Alpha virt. eigenvalues -- 0.24262 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03428 -0.94201 -0.80281 -0.68309 -0.61425 1 1 C 1S 0.36782 0.47757 0.37311 -0.22779 -0.04130 2 1PX 0.11686 0.02858 -0.10604 0.12959 0.34810 3 1PY 0.10337 0.09707 -0.13107 0.29634 -0.14107 4 1PZ 0.02201 0.02761 -0.01881 0.11750 -0.09447 5 2 H 1S 0.12216 0.21092 0.22886 -0.17472 -0.25324 6 3 H 1S 0.14537 0.17415 0.22757 -0.26520 0.14759 7 4 C 1S 0.50840 0.32405 -0.28409 0.30961 0.00226 8 1PX 0.05419 -0.22633 -0.23247 -0.14604 0.29124 9 1PY -0.08926 -0.10311 -0.23128 0.13393 -0.30510 10 1PZ -0.03968 -0.01369 -0.01208 0.12934 -0.11774 11 5 H 1S 0.18133 0.13804 -0.19865 0.27747 -0.26572 12 6 C 1S 0.50840 -0.32405 -0.28409 -0.30961 0.00226 13 1PX -0.05419 -0.22633 0.23247 -0.14604 -0.29124 14 1PY -0.08926 0.10311 -0.23128 -0.13393 -0.30510 15 1PZ 0.03968 -0.01369 0.01208 0.12934 0.11773 16 7 H 1S 0.18133 -0.13804 -0.19865 -0.27747 -0.26573 17 8 C 1S 0.36782 -0.47757 0.37311 0.22779 -0.04129 18 1PX -0.11686 0.02858 0.10604 0.12959 -0.34810 19 1PY 0.10338 -0.09708 -0.13107 -0.29634 -0.14107 20 1PZ -0.02201 0.02761 0.01882 0.11750 0.09447 21 9 H 1S 0.12216 -0.21092 0.22886 0.17472 -0.25324 22 10 H 1S 0.14537 -0.17415 0.22758 0.26520 0.14759 6 7 8 9 10 O O O O O Eigenvalues -- -0.54481 -0.53667 -0.47180 -0.43501 -0.41337 1 1 C 1S -0.01893 0.01260 0.01543 0.00800 0.04585 2 1PX 0.15653 0.44859 -0.19203 0.31093 0.14251 3 1PY 0.40272 0.07102 0.38456 -0.11602 -0.06660 4 1PZ 0.16542 -0.15113 0.08543 -0.12704 0.42751 5 2 H 1S -0.09531 -0.32552 0.17126 -0.27261 -0.01821 6 3 H 1S -0.27092 0.09270 -0.31042 0.21712 -0.04673 7 4 C 1S 0.00859 0.05356 -0.08176 -0.05075 -0.02546 8 1PX -0.31059 -0.04388 -0.06029 -0.40058 0.08542 9 1PY -0.30633 -0.24143 -0.20677 0.14853 -0.32673 10 1PZ -0.00015 -0.24754 -0.25037 0.11111 0.38984 11 5 H 1S -0.11283 -0.17834 -0.25740 0.23399 -0.14560 12 6 C 1S 0.00859 -0.05356 0.08176 -0.05075 0.02546 13 1PX 0.31059 -0.04389 -0.06029 0.40059 0.08543 14 1PY -0.30633 0.24144 0.20677 0.14853 0.32672 15 1PZ 0.00014 -0.24753 -0.25036 -0.11110 0.38985 16 7 H 1S -0.11283 0.17834 0.25740 0.23399 0.14560 17 8 C 1S -0.01893 -0.01260 -0.01542 0.00800 -0.04585 18 1PX -0.15652 0.44860 -0.19203 -0.31093 0.14250 19 1PY 0.40272 -0.07103 -0.38456 -0.11603 0.06661 20 1PZ -0.16544 -0.15111 0.08543 0.12703 0.42751 21 9 H 1S -0.09531 0.32552 -0.17126 -0.27261 0.01821 22 10 H 1S -0.27093 -0.09269 0.31042 0.21712 0.04673 11 12 13 14 15 O V V V V Eigenvalues -- -0.35897 0.01941 0.06362 0.16001 0.19570 1 1 C 1S -0.02268 -0.02396 0.03302 -0.00379 -0.08209 2 1PX 0.07028 0.07650 0.10614 0.13608 -0.01773 3 1PY -0.23447 -0.23093 -0.13185 -0.00105 -0.29740 4 1PZ 0.49398 0.48077 0.41002 -0.03059 -0.09015 5 2 H 1S 0.01044 0.00729 -0.01035 0.21671 0.08780 6 3 H 1S 0.00852 -0.00155 0.00261 -0.09529 -0.25115 7 4 C 1S 0.00553 0.00893 -0.00690 0.27205 -0.03603 8 1PX 0.07226 -0.08603 -0.09132 0.57606 -0.04511 9 1PY -0.11053 0.16848 0.21597 -0.02098 -0.35078 10 1PZ 0.41744 -0.41349 -0.49335 -0.12123 -0.20116 11 5 H 1S 0.06042 0.04695 -0.06009 0.05906 0.39843 12 6 C 1S 0.00553 -0.00892 -0.00691 -0.27205 -0.03603 13 1PX -0.07226 -0.08603 0.09132 0.57606 0.04511 14 1PY -0.11051 -0.16847 0.21596 0.02098 -0.35078 15 1PZ -0.41744 -0.41350 0.49335 -0.12123 0.20115 16 7 H 1S 0.06042 -0.04695 -0.06009 -0.05906 0.39843 17 8 C 1S -0.02267 0.02395 0.03303 0.00379 -0.08208 18 1PX -0.07027 0.07648 -0.10612 0.13608 0.01773 19 1PY -0.23448 0.23093 -0.13185 0.00105 -0.29740 20 1PZ -0.49398 0.48078 -0.41002 -0.03058 0.09016 21 9 H 1S 0.01044 -0.00728 -0.01036 -0.21671 0.08779 22 10 H 1S 0.00852 0.00155 0.00261 0.09529 -0.25115 16 17 18 19 20 V V V V V Eigenvalues -- 0.21082 0.21447 0.21753 0.23287 0.23334 1 1 C 1S 0.07948 0.19038 0.09215 0.17737 0.40749 2 1PX 0.08004 0.22655 0.44264 -0.37066 -0.11904 3 1PY -0.18218 0.36114 0.12646 0.07866 0.09181 4 1PZ -0.10751 0.11592 -0.04467 0.10366 0.05628 5 2 H 1S 0.04527 0.02355 0.35004 -0.45962 -0.39263 6 3 H 1S -0.30218 0.13386 -0.13421 0.08336 -0.15158 7 4 C 1S -0.24551 -0.39056 -0.26620 0.04301 -0.23192 8 1PX -0.04774 0.15198 0.17587 0.22252 0.20510 9 1PY -0.29872 0.22546 0.14659 -0.12039 0.03930 10 1PZ -0.07856 0.03274 0.04453 -0.08813 -0.00852 11 5 H 1S 0.43727 0.15015 0.10862 0.14939 0.18343 12 6 C 1S 0.24551 0.39057 -0.26619 -0.04295 -0.23192 13 1PX -0.04774 0.15199 -0.17586 0.22257 -0.20506 14 1PY 0.29872 -0.22546 0.14659 0.12038 0.03933 15 1PZ -0.07855 0.03274 -0.04453 -0.08812 0.00849 16 7 H 1S -0.43727 -0.15016 0.10860 -0.14943 0.18340 17 8 C 1S -0.07948 -0.19038 0.09214 -0.17745 0.40746 18 1PX 0.08005 0.22657 -0.44264 -0.37069 0.11897 19 1PY 0.18218 -0.36115 0.12644 -0.07869 0.09179 20 1PZ -0.10751 0.11592 0.04466 0.10366 -0.05624 21 9 H 1S -0.04527 -0.02356 0.35004 0.45970 -0.39254 22 10 H 1S 0.30218 -0.13385 -0.13421 -0.08333 -0.15161 21 22 V V Eigenvalues -- 0.23588 0.24262 1 1 C 1S -0.20123 -0.37805 2 1PX -0.07835 -0.06682 3 1PY 0.30227 0.14919 4 1PZ 0.14599 0.06864 5 2 H 1S 0.02436 0.16868 6 3 H 1S 0.42497 0.40859 7 4 C 1S -0.17931 -0.01325 8 1PX 0.11261 -0.02087 9 1PY -0.15693 -0.28329 10 1PZ -0.10912 -0.08038 11 5 H 1S 0.27951 0.20719 12 6 C 1S -0.17931 0.01325 13 1PX -0.11261 -0.02087 14 1PY -0.15694 0.28329 15 1PZ 0.10912 -0.08037 16 7 H 1S 0.27951 -0.20719 17 8 C 1S -0.20124 0.37804 18 1PX 0.07835 -0.06682 19 1PY 0.30227 -0.14919 20 1PZ -0.14599 0.06864 21 9 H 1S 0.02437 -0.16867 22 10 H 1S 0.42498 -0.40858 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11921 2 1PX -0.03934 1.09644 3 1PY -0.05131 -0.04589 1.06599 4 1PZ -0.00988 -0.02894 0.02951 1.04950 5 2 H 1S 0.55680 -0.79043 0.04361 0.17533 0.85116 6 3 H 1S 0.55354 0.27016 -0.68656 -0.34015 -0.00047 7 4 C 1S 0.32540 0.32351 0.38958 0.09256 -0.01425 8 1PX -0.30037 -0.11410 -0.39560 0.05570 -0.00118 9 1PY -0.39599 -0.40480 -0.19156 -0.40179 0.00992 10 1PZ -0.09585 0.05697 -0.39913 0.80009 0.00281 11 5 H 1S -0.00797 -0.00466 -0.02164 -0.01317 -0.02233 12 6 C 1S -0.00453 -0.01841 0.00052 0.01511 0.05262 13 1PX 0.01082 0.02879 0.00663 0.00267 -0.07808 14 1PY 0.00786 -0.00178 -0.01066 0.03007 -0.00601 15 1PZ -0.00458 -0.02112 -0.01218 -0.01009 0.01767 16 7 H 1S 0.03273 0.04103 0.00368 0.07031 -0.01136 17 8 C 1S -0.01062 -0.01276 0.01816 -0.03162 0.00387 18 1PX 0.01276 0.00767 0.00469 -0.00009 -0.00205 19 1PY 0.01816 -0.00469 0.04756 -0.09509 -0.00699 20 1PZ 0.03162 -0.00010 0.09509 -0.13963 -0.00998 21 9 H 1S 0.00387 0.00205 -0.00699 0.00998 0.00860 22 10 H 1S 0.00229 0.00958 -0.00111 0.00728 -0.00279 6 7 8 9 10 6 3 H 1S 0.84623 7 4 C 1S 0.00430 1.10585 8 1PX 0.01143 -0.01169 0.97874 9 1PY 0.01452 0.05839 -0.02668 1.03803 10 1PZ 0.00339 0.02511 -0.00892 0.03112 0.99008 11 5 H 1S 0.08890 0.56269 -0.27312 0.68049 0.32711 12 6 C 1S -0.01915 0.26157 0.46093 -0.02298 -0.10647 13 1PX 0.02846 -0.46093 -0.63709 0.02240 0.18280 14 1PY 0.00013 -0.02298 -0.02240 0.09258 0.01954 15 1PZ -0.00391 0.10646 0.18279 -0.01955 0.18135 16 7 H 1S 0.00638 -0.02066 -0.02970 0.01338 -0.01621 17 8 C 1S 0.00229 -0.00452 -0.01082 0.00786 0.00458 18 1PX -0.00958 0.01841 0.02879 0.00178 -0.02112 19 1PY -0.00111 0.00052 -0.00663 -0.01066 0.01218 20 1PZ -0.00728 -0.01511 0.00268 -0.03007 -0.01009 21 9 H 1S -0.00279 0.05262 0.07808 -0.00601 -0.01767 22 10 H 1S 0.01504 -0.01915 -0.02846 0.00013 0.00391 11 12 13 14 15 11 5 H 1S 0.85877 12 6 C 1S -0.02066 1.10585 13 1PX 0.02970 0.01169 0.97874 14 1PY 0.01338 0.05839 0.02668 1.03803 15 1PZ 0.01621 -0.02511 -0.00891 -0.03112 0.99008 16 7 H 1S -0.00244 0.56269 0.27313 0.68050 -0.32709 17 8 C 1S 0.03273 0.32540 0.30037 -0.39599 0.09583 18 1PX -0.04103 -0.32351 -0.11410 0.40479 0.05695 19 1PY 0.00368 0.38958 0.39560 -0.19157 0.39913 20 1PZ -0.07031 -0.09257 0.05569 0.40178 0.80010 21 9 H 1S -0.01136 -0.01425 0.00119 0.00993 -0.00280 22 10 H 1S 0.00638 0.00430 -0.01143 0.01452 -0.00339 16 17 18 19 20 16 7 H 1S 0.85877 17 8 C 1S -0.00797 1.11921 18 1PX 0.00466 0.03934 1.09644 19 1PY -0.02164 -0.05131 0.04589 1.06599 20 1PZ 0.01317 0.00987 -0.02894 -0.02950 1.04950 21 9 H 1S -0.02233 0.55680 0.79043 0.04361 -0.17531 22 10 H 1S 0.08890 0.55354 -0.27016 -0.68656 0.34015 21 22 21 9 H 1S 0.85116 22 10 H 1S -0.00047 0.84623 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11921 2 1PX 0.00000 1.09644 3 1PY 0.00000 0.00000 1.06599 4 1PZ 0.00000 0.00000 0.00000 1.04950 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85116 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 0.84623 7 4 C 1S 0.00000 1.10585 8 1PX 0.00000 0.00000 0.97874 9 1PY 0.00000 0.00000 0.00000 1.03803 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.99008 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 0.85877 12 6 C 1S 0.00000 1.10585 13 1PX 0.00000 0.00000 0.97874 14 1PY 0.00000 0.00000 0.00000 1.03803 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.99008 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 0.85877 17 8 C 1S 0.00000 1.11921 18 1PX 0.00000 0.00000 1.09644 19 1PY 0.00000 0.00000 0.00000 1.06599 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04950 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 0.85116 22 10 H 1S 0.00000 0.84623 Gross orbital populations: 1 1 1 C 1S 1.11921 2 1PX 1.09644 3 1PY 1.06599 4 1PZ 1.04950 5 2 H 1S 0.85116 6 3 H 1S 0.84623 7 4 C 1S 1.10585 8 1PX 0.97874 9 1PY 1.03803 10 1PZ 0.99008 11 5 H 1S 0.85877 12 6 C 1S 1.10585 13 1PX 0.97874 14 1PY 1.03803 15 1PZ 0.99008 16 7 H 1S 0.85877 17 8 C 1S 1.11921 18 1PX 1.09644 19 1PY 1.06599 20 1PZ 1.04950 21 9 H 1S 0.85116 22 10 H 1S 0.84623 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331138 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.851160 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.846234 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112699 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858770 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112698 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 0.858770 0.000000 0.000000 0.000000 8 C 0.000000 4.331138 0.000000 0.000000 9 H 0.000000 0.000000 0.851159 0.000000 10 H 0.000000 0.000000 0.000000 0.846234 Mulliken charges: 1 1 C -0.331138 2 H 0.148840 3 H 0.153766 4 C -0.112699 5 H 0.141230 6 C -0.112698 7 H 0.141230 8 C -0.331138 9 H 0.148841 10 H 0.153766 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028531 4 C 0.028531 6 C 0.028532 8 C -0.028531 APT charges: 1 1 C -0.427445 2 H 0.195553 3 H 0.168122 4 C -0.085367 5 H 0.149129 6 C -0.085368 7 H 0.149129 8 C -0.427444 9 H 0.195553 10 H 0.168122 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063770 4 C 0.063761 6 C 0.063761 8 C -0.063770 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1429 Z= 0.0001 Tot= 0.1429 N-N= 7.060973864469D+01 E-N=-1.143402199399D+02 KE=-1.311219822184D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034285 -1.013598 2 O -0.942015 -0.919943 3 O -0.802807 -0.789226 4 O -0.683095 -0.673551 5 O -0.614247 -0.577736 6 O -0.544811 -0.475365 7 O -0.536667 -0.498283 8 O -0.471801 -0.460801 9 O -0.435011 -0.423395 10 O -0.413368 -0.383796 11 O -0.358970 -0.340407 12 V 0.019413 -0.241466 13 V 0.063624 -0.213451 14 V 0.160010 -0.164504 15 V 0.195703 -0.190174 16 V 0.210821 -0.215739 17 V 0.214465 -0.145172 18 V 0.217532 -0.160837 19 V 0.232868 -0.178375 20 V 0.233337 -0.205547 21 V 0.235883 -0.192295 22 V 0.242621 -0.195029 Total kinetic energy from orbitals=-1.311219822184D+01 Exact polarizability: 50.231 0.000 36.609 3.205 0.000 11.216 Approx polarizability: 30.382 0.000 29.172 1.595 0.000 7.180 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.2753 -0.1337 -0.1063 3.1247 4.4780 4.9983 Low frequencies --- 78.3733 281.9759 431.6007 Diagonal vibrational polarizability: 1.8272521 2.9889614 5.6195088 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 78.3717 281.9758 431.6007 Red. masses -- 1.6803 2.2357 1.3833 Frc consts -- 0.0061 0.1047 0.1518 IR Inten -- 0.2007 0.7294 7.4164 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.06 0.08 0.20 -0.05 -0.02 -0.04 -0.02 0.04 2 1 0.04 -0.05 -0.07 0.22 -0.35 0.07 0.04 -0.02 0.49 3 1 0.17 -0.17 0.39 0.38 0.11 -0.22 -0.27 0.06 -0.29 4 6 -0.02 0.06 -0.11 0.02 0.08 0.08 0.05 -0.07 -0.07 5 1 -0.15 0.17 -0.44 -0.03 -0.04 0.24 0.12 -0.16 0.20 6 6 0.02 0.06 0.11 -0.02 0.08 -0.08 0.05 0.07 -0.07 7 1 0.15 0.17 0.44 0.03 -0.04 -0.24 0.12 0.16 0.20 8 6 -0.07 -0.06 -0.08 -0.20 -0.05 0.02 -0.04 0.02 0.04 9 1 -0.04 -0.05 0.07 -0.22 -0.35 -0.07 0.04 0.02 0.49 10 1 -0.17 -0.17 -0.39 -0.38 0.11 0.22 -0.27 -0.06 -0.29 4 5 6 A A A Frequencies -- 601.6722 675.2831 915.4662 Red. masses -- 1.7109 1.3261 1.5077 Frc consts -- 0.3649 0.3563 0.7445 IR Inten -- 1.8343 0.5678 5.0106 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 0.02 -0.02 -0.02 0.01 0.12 -0.01 -0.03 2 1 0.11 -0.38 0.29 0.08 -0.17 0.52 0.14 0.52 0.16 3 1 0.27 0.24 -0.28 -0.15 0.12 -0.36 -0.36 -0.16 0.02 4 6 -0.09 0.14 -0.02 -0.03 0.02 -0.11 0.08 -0.01 -0.02 5 1 0.02 0.12 0.07 -0.08 -0.01 -0.08 -0.02 -0.06 0.03 6 6 -0.09 -0.14 -0.02 0.03 0.02 0.11 -0.08 -0.01 0.02 7 1 0.02 -0.12 0.07 0.08 -0.01 0.08 0.02 -0.06 -0.03 8 6 0.05 -0.03 0.02 0.02 -0.02 -0.01 -0.12 -0.01 0.03 9 1 0.11 0.38 0.29 -0.08 -0.17 -0.52 -0.14 0.52 -0.16 10 1 0.27 -0.24 -0.28 0.15 0.12 0.36 0.36 -0.16 -0.02 7 8 9 A A A Frequencies -- 935.5427 973.1848 1038.7431 Red. masses -- 1.1660 1.3851 1.5464 Frc consts -- 0.6013 0.7729 0.9831 IR Inten -- 29.0523 4.7657 38.7247 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.03 -0.01 -0.02 0.02 -0.10 0.03 0.04 2 1 0.06 0.03 0.23 -0.03 0.02 -0.08 -0.12 -0.42 -0.20 3 1 -0.15 0.05 -0.22 0.00 -0.10 0.20 0.34 0.20 -0.09 4 6 0.01 -0.02 0.07 -0.05 0.05 -0.11 0.07 -0.08 0.00 5 1 -0.20 0.19 -0.54 0.05 -0.26 0.60 0.19 0.08 -0.20 6 6 0.01 0.02 0.07 0.05 0.05 0.11 0.07 0.08 0.00 7 1 -0.20 -0.19 -0.54 -0.05 -0.26 -0.60 0.19 -0.08 -0.20 8 6 0.01 0.00 -0.03 0.01 -0.02 -0.02 -0.10 -0.03 0.04 9 1 0.06 -0.03 0.23 0.03 0.02 0.08 -0.12 0.42 -0.20 10 1 -0.15 -0.05 -0.22 0.00 -0.10 -0.20 0.34 -0.20 -0.09 10 11 12 A A A Frequencies -- 1045.1908 1046.8987 1136.9041 Red. masses -- 1.3423 1.3380 1.6119 Frc consts -- 0.8639 0.8640 1.2276 IR Inten -- 18.0466 134.8690 0.0680 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.11 -0.03 0.05 -0.10 0.02 0.05 0.02 2 1 -0.09 0.18 -0.43 0.08 -0.21 0.42 0.04 -0.04 0.01 3 1 -0.09 0.19 -0.46 0.13 -0.17 0.46 0.27 0.12 0.00 4 6 0.00 0.01 -0.03 0.01 -0.02 0.03 0.11 -0.06 -0.09 5 1 -0.02 0.00 -0.02 0.02 -0.02 0.04 0.61 0.11 0.00 6 6 0.00 0.01 0.03 0.01 0.02 0.03 -0.11 -0.06 0.09 7 1 0.02 0.00 0.02 0.02 0.02 0.04 -0.61 0.11 0.00 8 6 -0.02 -0.04 -0.11 -0.03 -0.05 -0.10 -0.02 0.05 -0.02 9 1 0.09 0.18 0.43 0.08 0.21 0.42 -0.04 -0.04 -0.01 10 1 0.09 0.19 0.46 0.13 0.17 0.46 -0.27 0.12 0.00 13 14 15 A A A Frequencies -- 1259.5338 1286.1490 1328.6606 Red. masses -- 1.1424 1.3847 1.0875 Frc consts -- 1.0678 1.3495 1.1311 IR Inten -- 0.3140 0.2045 10.9225 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.03 0.02 -0.06 -0.02 -0.02 -0.03 -0.01 2 1 0.00 -0.05 -0.02 -0.01 -0.08 -0.04 0.03 0.46 0.18 3 1 -0.19 -0.12 -0.01 -0.33 -0.16 -0.02 0.46 0.15 -0.04 4 6 -0.04 0.01 0.03 -0.09 0.05 0.03 -0.03 -0.03 0.00 5 1 0.60 0.28 -0.03 0.50 0.29 -0.01 0.14 0.04 -0.02 6 6 -0.04 -0.01 0.03 0.09 0.05 -0.03 -0.03 0.03 0.00 7 1 0.60 -0.28 -0.03 -0.50 0.29 0.01 0.14 -0.04 -0.02 8 6 0.01 0.05 -0.03 -0.02 -0.06 0.02 -0.02 0.03 -0.01 9 1 0.00 0.05 -0.02 0.01 -0.08 0.04 0.03 -0.46 0.18 10 1 -0.19 0.12 -0.01 0.33 -0.16 0.02 0.46 -0.15 -0.04 16 17 18 A A A Frequencies -- 1350.5821 1778.3992 1789.4965 Red. masses -- 1.2733 8.4042 9.0966 Frc consts -- 1.3684 15.6604 17.1629 IR Inten -- 24.4943 2.3272 0.9349 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 -0.02 -0.24 -0.30 -0.07 0.24 0.29 0.07 2 1 0.02 0.49 0.20 -0.20 0.03 0.08 0.19 0.01 -0.02 3 1 0.42 0.12 -0.04 0.11 -0.16 -0.10 -0.11 0.18 0.08 4 6 -0.08 0.00 0.02 0.27 0.33 0.07 -0.38 -0.28 -0.05 5 1 0.09 0.06 0.00 -0.23 0.06 0.10 -0.01 -0.20 -0.09 6 6 0.08 0.00 -0.02 0.27 -0.33 0.07 0.38 -0.28 0.05 7 1 -0.09 0.06 0.00 -0.23 -0.06 0.10 0.01 -0.20 0.09 8 6 0.03 -0.06 0.02 -0.24 0.30 -0.07 -0.24 0.29 -0.07 9 1 -0.02 0.49 -0.20 -0.20 -0.03 0.08 -0.19 0.01 0.02 10 1 -0.42 0.12 0.04 0.11 0.16 -0.10 0.11 0.18 -0.08 19 20 21 A A A Frequencies -- 2721.4207 2723.4755 2746.2993 Red. masses -- 1.0801 1.0831 1.0830 Frc consts -- 4.7132 4.7335 4.8126 IR Inten -- 33.9333 0.0286 74.0790 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 -0.02 -0.04 0.03 0.02 -0.03 0.02 0.01 2 1 -0.38 -0.02 0.07 0.42 0.02 -0.08 0.30 0.01 -0.05 3 1 -0.11 0.38 0.18 0.11 -0.39 -0.18 0.05 -0.21 -0.10 4 6 -0.01 0.02 0.01 0.00 -0.02 -0.01 -0.02 0.04 0.02 5 1 0.13 -0.33 -0.16 -0.12 0.29 0.14 0.19 -0.50 -0.24 6 6 -0.01 -0.02 0.01 0.00 -0.02 0.01 -0.02 -0.04 0.02 7 1 0.13 0.33 -0.16 0.12 0.29 -0.14 0.19 0.50 -0.24 8 6 0.04 0.03 -0.02 0.04 0.03 -0.02 -0.03 -0.02 0.01 9 1 -0.39 0.02 0.07 -0.42 0.02 0.08 0.30 -0.01 -0.05 10 1 -0.11 -0.38 0.18 -0.11 -0.39 0.18 0.05 0.21 -0.10 22 23 24 A A A Frequencies -- 2752.3488 2784.5287 2790.5701 Red. masses -- 1.0855 1.0550 1.0544 Frc consts -- 4.8448 4.8195 4.8379 IR Inten -- 128.3088 140.8958 74.8099 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.01 -0.03 -0.04 -0.01 0.03 0.04 0.01 2 1 -0.25 -0.01 0.05 0.49 -0.01 -0.10 -0.49 0.01 0.10 3 1 -0.05 0.20 0.09 -0.15 0.42 0.21 0.15 -0.43 -0.21 4 6 0.01 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.20 0.52 0.25 -0.01 0.04 0.02 0.00 -0.02 -0.01 6 6 -0.01 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.20 0.52 -0.25 -0.01 -0.04 0.02 0.00 -0.02 0.01 8 6 -0.03 -0.02 0.01 -0.03 0.04 -0.01 -0.03 0.04 -0.01 9 1 0.25 -0.01 -0.05 0.49 0.01 -0.10 0.49 0.01 -0.10 10 1 0.05 0.20 -0.09 -0.15 -0.42 0.21 -0.15 -0.43 0.21 ------------------- - 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 -- 83.87820 322.59710 390.91667 X 0.99998 0.00000 -0.00660 Y 0.00000 1.00000 0.00000 Z 0.00660 0.00000 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03261 0.26849 0.22157 Rotational constants (GHZ): 21.51621 5.59441 4.61669 Zero-point vibrational energy 206190.1 (Joules/Mol) 49.28062 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 112.76 405.70 620.98 865.67 971.58 (Kelvin) 1317.15 1346.04 1400.19 1494.52 1503.79 1506.25 1635.75 1812.19 1850.48 1911.64 1943.18 2558.72 2574.68 3915.51 3918.47 3951.31 3960.01 4006.31 4015.00 Zero-point correction= 0.078534 (Hartree/Particle) Thermal correction to Energy= 0.083449 Thermal correction to Enthalpy= 0.084393 Thermal correction to Gibbs Free Energy= 0.051320 Sum of electronic and zero-point Energies= 0.124986 Sum of electronic and thermal Energies= 0.129902 Sum of electronic and thermal Enthalpies= 0.130846 Sum of electronic and thermal Free Energies= 0.097773 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.365 16.166 69.608 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.874 Vibrational 50.588 10.204 7.850 Vibration 1 0.600 1.964 3.931 Vibration 2 0.681 1.707 1.522 Vibration 3 0.793 1.401 0.853 Vibration 4 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.247914D-23 -23.605699 -54.354130 Total V=0 0.329008D+13 12.517207 28.821934 Vib (Bot) 0.431168D-35 -35.365354 -81.431737 Vib (Bot) 1 0.262844D+01 0.419697 0.966389 Vib (Bot) 2 0.681125D+00 -0.166773 -0.384009 Vib (Bot) 3 0.403199D+00 -0.394481 -0.908325 Vib (Bot) 4 0.247748D+00 -0.605990 -1.395345 Vib (V=0) 0.572205D+01 0.757551 1.744327 Vib (V=0) 1 0.317557D+01 0.501822 1.155487 Vib (V=0) 2 0.134494D+01 0.128704 0.296353 Vib (V=0) 3 0.114232D+01 0.057786 0.133058 Vib (V=0) 4 0.105801D+01 0.024491 0.056393 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368166D+05 4.566043 10.513703 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025835 -0.000008513 -0.000005409 2 1 0.000006834 0.000015018 0.000009386 3 1 0.000000501 0.000001891 -0.000007105 4 6 -0.000094172 -0.000043875 -0.000010396 5 1 0.000057740 0.000030168 -0.000016421 6 6 0.000016936 0.000103281 0.000011363 7 1 -0.000013603 -0.000063851 0.000015006 8 6 0.000013630 -0.000021106 0.000009677 9 1 -0.000012410 -0.000011360 -0.000011214 10 1 -0.000001290 -0.000001653 0.000005114 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103281 RMS 0.000033333 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000053727 RMS 0.000021811 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00092 0.01925 0.02098 0.02549 0.02713 Eigenvalues --- 0.04659 0.04742 0.08558 0.08610 0.10480 Eigenvalues --- 0.10540 0.10953 0.11247 0.13353 0.14015 Eigenvalues --- 0.26892 0.26926 0.27505 0.27641 0.28095 Eigenvalues --- 0.28163 0.42697 0.77714 0.78878 Angle between quadratic step and forces= 62.31 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00065245 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04117 -0.00001 0.00000 -0.00004 -0.00004 2.04113 R2 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R3 2.51984 0.00000 0.00000 -0.00002 -0.00002 2.51982 R4 2.06715 -0.00005 0.00000 -0.00023 -0.00023 2.06692 R5 2.77921 0.00000 0.00000 0.00017 0.00017 2.77938 R6 2.06715 -0.00005 0.00000 -0.00023 -0.00023 2.06692 R7 2.51984 0.00000 0.00000 -0.00002 -0.00002 2.51982 R8 2.04117 -0.00001 0.00000 -0.00005 -0.00005 2.04113 R9 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 A1 1.97699 0.00001 0.00000 0.00009 0.00009 1.97708 A2 2.15134 -0.00001 0.00000 -0.00008 -0.00008 2.15126 A3 2.15484 0.00000 0.00000 -0.00001 -0.00001 2.15483 A4 2.11961 0.00005 0.00000 0.00052 0.00052 2.12013 A5 2.16698 -0.00002 0.00000 -0.00019 -0.00019 2.16680 A6 1.99651 -0.00004 0.00000 -0.00033 -0.00033 1.99617 A7 1.99650 -0.00004 0.00000 -0.00033 -0.00033 1.99617 A8 2.16699 -0.00002 0.00000 -0.00019 -0.00019 2.16680 A9 2.11961 0.00005 0.00000 0.00052 0.00052 2.12013 A10 2.15134 -0.00001 0.00000 -0.00008 -0.00008 2.15126 A11 2.15484 0.00000 0.00000 -0.00001 -0.00001 2.15483 A12 1.97699 0.00001 0.00000 0.00009 0.00009 1.97708 D1 -0.00161 0.00000 0.00000 -0.00012 -0.00012 -0.00174 D2 -3.12852 -0.00001 0.00000 -0.00041 -0.00041 -3.12893 D3 3.13216 0.00000 0.00000 -0.00013 -0.00013 3.13203 D4 0.00526 -0.00001 0.00000 -0.00042 -0.00042 0.00484 D5 2.37810 0.00000 0.00000 -0.00100 -0.00100 2.37710 D6 -0.77729 0.00001 0.00000 -0.00069 -0.00069 -0.77798 D7 -0.74974 -0.00001 0.00000 -0.00128 -0.00128 -0.75101 D8 2.37806 0.00000 0.00000 -0.00096 -0.00096 2.37710 D9 -3.12846 -0.00001 0.00000 -0.00047 -0.00047 -3.12893 D10 0.00524 -0.00001 0.00000 -0.00040 -0.00040 0.00484 D11 -0.00160 0.00000 0.00000 -0.00014 -0.00014 -0.00174 D12 3.13211 0.00000 0.00000 -0.00007 -0.00007 3.13203 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001775 0.001800 YES RMS Displacement 0.000652 0.001200 YES Predicted change in Energy=-7.017602D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0801 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0811 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3334 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0939 -DE/DX = -0.0001 ! ! R5 R(4,6) 1.4707 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0939 -DE/DX = -0.0001 ! ! R7 R(6,8) 1.3334 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0801 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.2732 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.2625 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.463 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.4448 -DE/DX = 0.0001 ! ! A5 A(1,4,6) 124.1591 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3913 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.3913 -DE/DX = 0.0 ! ! A8 A(4,6,8) 124.1591 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.4448 -DE/DX = 0.0001 ! ! A10 A(6,8,9) 123.2624 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.4631 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.2731 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.0924 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -179.2509 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 179.4597 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 0.3013 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 136.255 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -44.5353 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -42.9567 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 136.253 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) -179.2478 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 0.3002 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) -0.0915 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 179.4565 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-267|Freq|RPM6|ZDO|C4H6|JHT114|06-Feb-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-2.3811424772,1.0419818538,-0.2087795722|H,-3.04 7441154,0.2042735871,-0.0638746251|H,-1.4287423784,0.7612627501,-0.636 545165|C,-2.7063062251,2.2973366449,0.101725903|H,-3.6837688435,2.5454 877752,0.5254978405|C,-1.8211580941,3.4540812392,-0.1017312015|H,-2.31 61936392,4.3326953972,-0.5254897933|C,-0.5244582048,3.4683808656,0.208 7948106|H,0.1099413601,4.3305061607,0.0639334441|H,-0.0045491537,2.622 4882062,0.636594669||Version=EM64W-G09RevD.01|State=1-A|HF=0.0464523|R MSD=5.554e-010|RMSF=3.333e-005|ZeroPoint=0.0785337|Thermal=0.0834492|D ipole=-0.0446443,0.0341676,0.0000296|DipoleDeriv=-0.3947514,-0.029316, 0.0010504,-0.0975687,-0.4749639,-0.002882,-0.0060283,-0.0225844,-0.412 6184,0.1813561,0.1148473,0.0323038,0.0476852,0.2381927,0.0035711,0.010 9362,-0.0334335,0.1671096,0.1578569,-0.1221144,-0.0360145,-0.0163583,0 .1408084,0.0001523,0.0055674,0.0467206,0.2057011,-0.1020744,0.130691,0 .0164456,0.1112287,-0.02519,-0.0027532,-0.0105711,0.0122479,-0.1288379 ,0.1998693,-0.0782317,-0.0230966,-0.037968,0.0788737,0.0090359,-0.0428 729,0.0299264,0.1686433,-0.091483,0.1140934,-0.0069535,0.1335541,-0.03 5783,0.0151529,0.0145772,-0.0070088,-0.1288386,0.1164599,-0.0605558,0. 0147593,-0.1008203,0.1622832,-0.0199315,0.0400935,-0.0335593,0.1686433 ,-0.4374697,-0.1091373,-0.0030566,-0.0408808,-0.4322467,0.0002627,-0.0 202128,-0.01172,-0.4126159,0.1933007,0.0509194,-0.0049977,0.1180805,0. 2262501,0.0321159,-0.0351322,0.0018166,0.167108,0.1769126,-0.011198,0. 0095594,-0.1169545,0.1217516,-0.0347248,0.0436363,0.0175856,0.2057006| Polar=41.406025,6.2684279,44.8014178,3.5728833,4.6689552,11.8487716|Hy perPolar=-1.2850361,1.8280814,-1.171283,0.0496276,-3.9017146,-1.056732 ,3.9012065,-0.9248791,0.7074172,0.000246|PG=C01 [X(C4H6)]|NImag=0||0.4 0595415,-0.08480260,0.81415151,-0.12365536,0.13512383,0.19865719,-0.11 052216,-0.09280638,0.01404057,0.12156091,-0.08981235,-0.14718382,0.020 69035,0.10819851,0.18918883,0.01462282,0.02165095,-0.04425837,-0.02402 120,-0.01909161,0.02917435,-0.18472241,0.04306517,0.06399465,-0.018228 35,-0.00262735,0.01041466,0.21360343,0.04096912,-0.04714314,-0.0170053 2,-0.01471324,0.00337704,0.00515853,-0.05703723,0.06547311,0.06383623, -0.01836745,-0.07161035,0.00861641,0.00030146,0.00501291,-0.08578963,0 .02946303,0.06190110,-0.10314100,0.13355944,0.03645956,0.00546176,-0.0 1659390,-0.00313022,-0.01087278,0.03001230,0.01240998,0.46283180,0.123 27832,-0.54519043,-0.12281392,-0.00144464,-0.04259341,-0.00567087,0.01 605959,-0.01803799,-0.00955424,-0.04737461,0.87329454,0.03559295,-0.12 535473,-0.08945421,-0.00025279,-0.00059586,0.00585324,0.00957785,-0.01 572464,0.00048307,-0.12337794,0.11549136,0.20918426,-0.01300265,0.0161 3199,0.01006962,0.00036250,0.00060887,-0.00153175,0.00083506,0.0002730 0,0.00333017,-0.18048120,0.03911973,0.06066706,0.22147566,0.02990692,- 0.01792002,-0.01535661,0.00069672,-0.00050140,0.00007125,0.00023884,-0 .00246350,-0.00166336,0.03605683,-0.04263396,-0.01300039,-0.04375110,0 .06584558,0.01249850,-0.01064479,0.00022122,-0.00154324,0.00020002,-0. 00300549,0.00339566,-0.00183039,0.00761445,0.05970084,-0.01256621,-0.0 6897188,-0.08552089,0.02241247,0.06027397,0.00893111,-0.01520246,-0.00 035355,0.00097794,0.00026061,0.00358470,-0.00006185,0.00077092,-0.0021 7142,-0.13499420,-0.08922171,0.01793177,-0.02926597,-0.02099593,0.0102 1311,0.86914791,-0.01633504,-0.05380872,-0.00083570,0.00000774,-0.0021 9757,-0.00209325,0.00059675,-0.00088651,0.00011003,-0.10396299,-0.1873 1170,0.02756175,-0.01071608,-0.00001999,0.00175085,0.06266674,0.466973 96,-0.00319076,-0.00334325,0.00665241,0.00346627,-0.00180593,0.0078270 4,-0.00168681,0.00037905,-0.00367011,0.02191649,0.02451285,-0.07144592 ,0.01266598,0.00767527,0.00354180,0.14373503,-0.08889693,0.20918796,-0 .00127890,-0.00168434,-0.00013810,-0.00005306,-0.00011254,-0.00055500, -0.00000328,0.00012835,0.00022548,0.00598291,-0.01144990,0.00409745,0. 00015516,-0.00082409,0.00025048,-0.07102158,0.06570128,-0.02840591,0.0 9855796,-0.00133135,-0.00063629,0.00051297,-0.00031828,-0.00018279,-0. 00084040,0.00008497,-0.00004295,0.00037882,-0.00117007,-0.03526913,0.0 1423182,-0.00044228,-0.00018780,0.00022111,0.06876421,-0.15209520,0.05 515826,-0.07703999,0.18876493,0.00022748,0.00101015,-0.00000703,-0.000 02844,0.00018635,-0.00012636,-0.00002092,-0.00010672,0.00023652,-0.000 97969,0.01031536,0.00354206,0.00014795,0.00029957,0.00022283,-0.027734 07,0.05433911,-0.06897031,0.04398790,-0.07668739,0.06027246,-0.0020952 0,0.00145005,-0.00053789,0.00054290,0.00027260,0.00049945,-0.00068004, 0.00001329,-0.00005195,-0.04156404,-0.02887759,-0.00239331,0.00008072, -0.00131611,0.00091555,-0.57978298,0.00447255,-0.13030789,-0.02920000, 0.01174528,-0.01354215,0.82904332,-0.00227753,-0.00231927,-0.00047088, 0.00043746,0.00008043,0.00099005,-0.00003653,-0.00001660,-0.00047339,- 0.03001022,-0.00331337,-0.00395396,-0.00096313,-0.00199590,0.00048365, -0.00580875,-0.06854336,0.00158668,0.02552023,-0.00172249,0.00928138,0 .02978456,0.39105407,-0.00031390,-0.00064222,0.00025834,-0.00012583,0. 00011339,-0.00031445,0.00024391,0.00004403,-0.00014483,-0.00071493,-0. 00055997,0.00665226,0.00053122,0.00000076,-0.00000702,-0.12808252,0.00 308746,-0.08945845,-0.01745514,0.00570527,0.00022101,0.16276492,-0.084 03144,0.19866436,-0.00006716,0.00010736,0.00014236,0.00002898,-0.00011 727,0.00022271,0.00003975,-0.00003078,-0.00018107,-0.00204818,-0.00055 908,-0.00264958,-0.00006519,-0.00011581,0.00018731,-0.03475788,-0.0274 8640,-0.00051036,-0.00077181,0.00030172,0.00059661,-0.09859955,-0.0865 8396,0.01629632,0.12996522,0.00027224,0.00069044,-0.00009180,-0.000275 49,-0.00007739,-0.00015953,0.00026367,-0.00008082,0.00001365,-0.000811 79,0.00082861,0.00287350,-0.00032157,-0.00017061,0.00002128,-0.0123372 2,-0.00237366,-0.00040020,0.00038953,0.00063292,-0.00143726,-0.0895781 0,-0.15910813,0.01895542,0.11047551,0.18078609,0.00082506,0.00074088,- 0.00031446,-0.00021220,0.00017324,-0.00042071,0.00001293,-0.00010668,0 .00025804,-0.00295757,0.00291293,0.00782700,-0.00066610,-0.00075540,-0 .00012634,-0.00465642,-0.00450469,0.00585312,0.00046919,-0.00145982,-0 .00300551,0.01707096,0.01976850,-0.04425651,-0.01214261,-0.02817021,0. 02917263,-0.00005605,0.00018229,-0.00002126,-0.00013135,-0.00007712,-0 .00010636,0.00009061,-0.00038598,-0.00022425,-0.00117526,0.00046948,0. 00080695,-0.00009408,0.00010374,-0.00009755,-0.02917244,0.02505573,-0. 01768234,-0.00236715,-0.00059432,-0.00265472,-0.07774561,0.06993798,-0 .03314436,0.00627606,-0.00807702,0.00225655,0.10437541,0.00013243,-0.0 0064056,0.00024692,0.00021734,0.00009027,-0.00001541,-0.00060789,-0.00 017856,-0.00020823,0.00029523,0.00022687,-0.00152905,0.00006038,0.0000 4784,-0.00004810,0.01110323,0.00026252,0.00513456,-0.00062845,0.000738 78,0.00279920,0.07203394,-0.15411549,0.05732787,0.00400880,-0.02112741 ,0.01140100,-0.08661503,0.17469581,-0.00044333,-0.00017388,-0.00014482 ,0.00006051,-0.00017119,0.00025804,-0.00014238,-0.00027090,-0.00008075 ,0.00067378,-0.00206718,-0.00367008,0.00030671,0.00031667,0.00023651,- 0.01246661,0.00948168,0.00048226,-0.00247612,0.00277939,0.00761437,-0. 03441811,0.05681899,-0.07161479,-0.00196149,0.00839527,0.00501295,0.05 086736,-0.07510883,0.06190636||-0.00002583,0.00000851,0.00000541,-0.00 000683,-0.00001502,-0.00000939,-0.00000050,-0.00000189,0.00000711,0.00 009417,0.00004387,0.00001040,-0.00005774,-0.00003017,0.00001642,-0.000 01694,-0.00010328,-0.00001136,0.00001360,0.00006385,-0.00001501,-0.000 01363,0.00002111,-0.00000968,0.00001241,0.00001136,0.00001121,0.000001 29,0.00000165,-0.00000511|||@ Fatherhood is pretending the present you love most is soap-on-a-rope. -- Bill Cosby 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 Tue Feb 06 10:53:14 2018.