Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8304. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Dec-2017 ****************************************** %chk=H:\Y3\TS\Exercise 1\Reactants\butadiene_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.40607 -0.43544 0.24646 H -1.87277 0.47635 0.47478 H -1.76996 -1.30864 0.23684 C -3.7174 -0.48732 0. H -4.20101 -1.44325 -0.2256 C -4.62689 0.66546 0. H -5.6691 0.41757 0.2256 C -4.27127 1.92872 -0.24647 H -3.2604 2.23518 -0.47478 H -4.97246 2.75056 -0.23684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0807 estimate D2E/DX2 ! ! R2 R(1,3) 1.0804 estimate D2E/DX2 ! ! R3 R(1,4) 1.3353 estimate D2E/DX2 ! ! R4 R(4,5) 1.0948 estimate D2E/DX2 ! ! R5 R(4,6) 1.4684 estimate D2E/DX2 ! ! R6 R(6,7) 1.0948 estimate D2E/DX2 ! ! R7 R(6,8) 1.3353 estimate D2E/DX2 ! ! R8 R(8,9) 1.0807 estimate D2E/DX2 ! ! R9 R(8,10) 1.0804 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.1569 estimate D2E/DX2 ! ! A2 A(2,1,4) 123.8066 estimate D2E/DX2 ! ! A3 A(3,1,4) 123.0365 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.3821 estimate D2E/DX2 ! ! A5 A(1,4,6) 125.2941 estimate D2E/DX2 ! ! A6 A(5,4,6) 114.3238 estimate D2E/DX2 ! ! A7 A(4,6,7) 114.3236 estimate D2E/DX2 ! ! A8 A(4,6,8) 125.2938 estimate D2E/DX2 ! ! A9 A(7,6,8) 120.3826 estimate D2E/DX2 ! ! A10 A(6,8,9) 123.8063 estimate D2E/DX2 ! ! A11 A(6,8,10) 123.0366 estimate D2E/DX2 ! ! A12 A(9,8,10) 113.1571 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -153.86 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 26.14 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 26.14 estimate D2E/DX2 ! ! D8 D(5,4,6,8) -153.86 estimate D2E/DX2 ! ! D9 D(4,6,8,9) 0.0 estimate D2E/DX2 ! ! D10 D(4,6,8,10) 180.0 estimate D2E/DX2 ! ! D11 D(7,6,8,9) 180.0 estimate D2E/DX2 ! ! D12 D(7,6,8,10) 0.0 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 -2.406067 -0.435444 0.246465 2 1 0 -1.872767 0.476351 0.474776 3 1 0 -1.769963 -1.308640 0.236840 4 6 0 -3.717401 -0.487320 0.000000 5 1 0 -4.201013 -1.443249 -0.225602 6 6 0 -4.626886 0.665456 0.000000 7 1 0 -5.669105 0.417573 0.225600 8 6 0 -4.271269 1.928718 -0.246466 9 1 0 -3.260399 2.235183 -0.474776 10 1 0 -4.972460 2.750563 -0.236844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080697 0.000000 3 H 1.080367 1.803712 0.000000 4 C 1.335303 2.134654 2.126776 0.000000 5 H 2.111954 3.097761 2.478301 1.094796 0.000000 6 C 2.490937 2.801133 3.480684 1.468351 2.163077 7 H 3.372757 3.804961 4.264181 2.163070 2.412786 8 C 3.051429 2.895232 4.119539 2.490934 3.372763 9 H 2.895224 2.433241 3.909793 2.801122 3.804958 10 H 4.119540 3.909801 5.192061 3.480683 4.264191 6 7 8 9 10 6 C 0.000000 7 H 1.094788 0.000000 8 C 1.335304 2.111954 0.000000 9 H 2.134653 3.097757 1.080696 0.000000 10 H 2.126779 2.478309 1.080367 1.803714 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 1.524318 -0.497416 -0.065270 2 1 0 1.168760 -1.480858 -0.337899 3 1 0 2.595005 -0.455961 0.072938 4 6 0 0.728942 0.564221 0.087495 5 1 0 1.149782 1.535990 0.365230 6 6 0 -0.728945 0.564224 -0.087496 7 1 0 -1.149776 1.535989 -0.365227 8 6 0 -1.524318 -0.497417 0.065270 9 1 0 -1.168752 -1.480856 0.337898 10 1 0 -2.595006 -0.455967 -0.072936 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0969174 5.7231126 4.5664251 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.880543392020 -0.939980852292 -0.123343007394 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 2.208636557402 -2.798416886033 -0.638535930470 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 4.903849553245 -0.861641843119 0.137832873174 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 1.377501187205 1.066222991301 0.165341064412 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 2.172773525795 2.902600114540 0.690183746187 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 -1.377505573091 1.066228239299 -0.165342583543 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 -2.172762055643 2.902598293662 -0.690179459371 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 -2.880543309437 -0.939982693951 0.123343338003 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -2.208620639055 -2.798412651917 0.638534565501 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -4.903851121927 -0.861653133275 -0.137828663889 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 70.6209499940 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.466559152921E-01 A.U. after 12 cycles NFock= 11 Conv=0.42D-08 -V/T= 1.0036 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03341 -0.94149 -0.80697 -0.67924 -0.61791 Alpha occ. eigenvalues -- -0.54808 -0.52776 -0.46404 -0.43769 -0.42566 Alpha occ. eigenvalues -- -0.35418 Alpha virt. eigenvalues -- 0.01388 0.07005 0.16111 0.19208 0.21227 Alpha virt. eigenvalues -- 0.21488 0.21657 0.23202 0.23276 0.23459 Alpha virt. eigenvalues -- 0.24349 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03341 -0.94149 -0.80697 -0.67924 -0.61791 1 1 C 1S 0.36968 0.47618 0.36975 -0.23298 -0.04736 2 1PX -0.11377 -0.02438 0.09736 -0.13404 -0.35667 3 1PY 0.10602 0.10198 -0.13503 0.31827 -0.14086 4 1PZ 0.01354 0.01725 -0.01138 0.07113 -0.05589 5 2 H 1S 0.14760 0.17114 0.23089 -0.26557 0.14294 6 3 H 1S 0.12351 0.21158 0.22268 -0.18624 -0.25796 7 4 C 1S 0.50691 0.32573 -0.28750 0.30720 0.00858 8 1PX -0.05559 0.22453 0.22797 0.15882 -0.30007 9 1PY -0.09252 -0.10549 -0.23876 0.13683 -0.30952 10 1PZ -0.02274 -0.00757 -0.00841 0.07699 -0.06962 11 5 H 1S 0.18112 0.14217 -0.20208 0.26821 -0.26428 12 6 C 1S 0.50691 -0.32573 -0.28750 -0.30719 0.00858 13 1PX 0.05559 0.22452 -0.22797 0.15883 0.30006 14 1PY -0.09252 0.10549 -0.23876 -0.13684 -0.30952 15 1PZ 0.02274 -0.00757 0.00841 0.07699 0.06962 16 7 H 1S 0.18112 -0.14218 -0.20208 -0.26822 -0.26428 17 8 C 1S 0.36968 -0.47617 0.36976 0.23298 -0.04736 18 1PX 0.11377 -0.02438 -0.09736 -0.13403 0.35667 19 1PY 0.10602 -0.10198 -0.13503 -0.31827 -0.14086 20 1PZ -0.01354 0.01725 0.01138 0.07113 0.05589 21 9 H 1S 0.14760 -0.17113 0.23089 0.26557 0.14293 22 10 H 1S 0.12351 -0.21158 0.22269 0.18624 -0.25796 6 7 8 9 10 O O O O O Eigenvalues -- -0.54808 -0.52776 -0.46404 -0.43769 -0.42566 1 1 C 1S -0.01764 -0.02864 -0.02387 -0.00448 0.03727 2 1PX -0.13655 0.47409 -0.15762 0.32150 -0.08975 3 1PY 0.43070 -0.00695 -0.39235 0.12495 0.01567 4 1PZ 0.09981 0.12032 0.01431 0.07685 0.43092 5 2 H 1S -0.27694 -0.12948 0.29308 -0.21317 -0.06021 6 3 H 1S -0.08995 0.33234 -0.14496 0.27448 -0.00579 7 4 C 1S 0.00956 -0.05174 0.08001 0.05086 -0.02765 8 1PX 0.30611 -0.01007 -0.03602 -0.41090 -0.05752 9 1PY -0.30724 0.26711 0.26280 -0.15216 -0.26352 10 1PZ -0.00141 0.17156 0.24484 -0.06505 0.45599 11 5 H 1S -0.11224 0.17064 0.27715 -0.23562 -0.13973 12 6 C 1S 0.00956 0.05174 -0.08000 0.05086 0.02765 13 1PX -0.30611 -0.01007 -0.03601 0.41090 -0.05751 14 1PY -0.30724 -0.26711 -0.26280 -0.15216 0.26351 15 1PZ 0.00141 0.17156 0.24485 0.06502 0.45599 16 7 H 1S -0.11224 -0.17064 -0.27716 -0.23562 0.13972 17 8 C 1S -0.01764 0.02864 0.02387 -0.00448 -0.03727 18 1PX 0.13655 0.47409 -0.15763 -0.32149 -0.08976 19 1PY 0.43070 0.00696 0.39235 0.12494 -0.01567 20 1PZ -0.09981 0.12032 0.01431 -0.07686 0.43092 21 9 H 1S -0.27694 0.12948 -0.29309 -0.21316 0.06020 22 10 H 1S -0.08995 -0.33234 0.14497 0.27448 0.00580 11 12 13 14 15 O V V V V Eigenvalues -- -0.35418 0.01388 0.07005 0.16111 0.19208 1 1 C 1S 0.01455 -0.01514 -0.02120 0.00921 -0.09471 2 1PX 0.04726 -0.05041 0.06616 0.13861 0.02666 3 1PY 0.14249 -0.14452 0.07263 0.00724 -0.31144 4 1PZ -0.53988 0.52802 -0.42028 0.02126 -0.04928 5 2 H 1S -0.00467 -0.00041 -0.00245 0.09393 -0.23859 6 3 H 1S -0.00583 0.00480 0.00579 -0.22114 0.08349 7 4 C 1S -0.00206 0.00785 0.00339 -0.27675 -0.02516 8 1PX 0.04133 0.05032 -0.05739 0.58046 0.02904 9 1PY 0.06490 0.10034 -0.13730 0.02667 -0.38555 10 1PZ -0.42243 -0.42895 0.53786 0.06988 -0.13186 11 5 H 1S -0.03673 0.02919 0.04208 -0.05793 0.39939 12 6 C 1S -0.00206 -0.00785 0.00339 0.27675 -0.02514 13 1PX -0.04133 0.05032 0.05739 0.58046 -0.02904 14 1PY 0.06491 -0.10034 -0.13730 -0.02667 -0.38553 15 1PZ 0.42244 -0.42895 -0.53786 0.06988 0.13185 16 7 H 1S -0.03673 -0.02919 0.04208 0.05793 0.39935 17 8 C 1S 0.01455 0.01514 -0.02120 -0.00921 -0.09472 18 1PX -0.04726 -0.05041 -0.06616 0.13861 -0.02666 19 1PY 0.14249 0.14452 0.07263 -0.00724 -0.31144 20 1PZ 0.53988 0.52802 0.42028 0.02126 0.04928 21 9 H 1S -0.00467 0.00041 -0.00245 -0.09393 -0.23858 22 10 H 1S -0.00583 -0.00480 0.00579 0.22114 0.08349 16 17 18 19 20 V V V V V Eigenvalues -- 0.21227 0.21488 0.21657 0.23202 0.23276 1 1 C 1S 0.10197 -0.18270 -0.10268 0.45029 -0.18583 2 1PX -0.12375 0.20652 0.44740 0.07387 -0.37236 3 1PY -0.15396 -0.39656 -0.09921 -0.08630 -0.08292 4 1PZ -0.05888 -0.07703 0.03520 -0.01446 -0.06186 5 2 H 1S -0.29189 -0.16543 0.16228 -0.34265 -0.06876 6 3 H 1S 0.05718 -0.01738 -0.34752 -0.36136 0.45926 7 4 C 1S -0.29079 0.35562 0.26068 -0.10355 -0.03934 8 1PX 0.02457 0.15658 0.16632 -0.10940 0.23447 9 1PY -0.27090 -0.26869 -0.15150 0.11043 0.12891 10 1PZ -0.04425 -0.02361 -0.02776 0.02690 0.05359 11 5 H 1S 0.44514 -0.09654 -0.10863 0.02053 -0.15680 12 6 C 1S 0.29075 -0.35567 0.26065 -0.10353 0.03941 13 1PX 0.02460 0.15661 -0.16629 0.10949 0.23440 14 1PY 0.27093 0.26871 -0.15143 0.11038 -0.12895 15 1PZ -0.04426 -0.02361 0.02775 -0.02688 0.05359 16 7 H 1S -0.44514 0.09657 -0.10866 0.02059 0.15676 17 8 C 1S -0.10195 0.18272 -0.10266 0.45036 0.18565 18 1PX -0.12370 0.20659 -0.44738 -0.07402 -0.37232 19 1PY 0.15401 0.39658 -0.09913 -0.08627 0.08292 20 1PZ -0.05888 -0.07702 -0.03522 0.01444 -0.06185 21 9 H 1S 0.29190 0.16540 0.16235 -0.34263 0.06886 22 10 H 1S -0.05715 0.01744 -0.34752 -0.36155 -0.45910 21 22 V V Eigenvalues -- 0.23459 0.24349 1 1 C 1S 0.03277 0.37096 2 1PX 0.12413 -0.07359 3 1PY 0.33125 -0.15896 4 1PZ 0.09333 -0.04225 5 2 H 1S 0.28575 -0.40960 6 3 H 1S -0.16345 -0.16035 7 4 C 1S -0.27985 0.02129 8 1PX -0.21652 -0.01038 9 1PY -0.11935 0.29546 10 1PZ -0.06088 0.04938 11 5 H 1S 0.33698 -0.21477 12 6 C 1S -0.27986 -0.02132 13 1PX 0.21654 -0.01037 14 1PY -0.11935 -0.29547 15 1PZ 0.06089 0.04939 16 7 H 1S 0.33700 0.21480 17 8 C 1S 0.03282 -0.37095 18 1PX -0.12416 -0.07360 19 1PY 0.33123 0.15899 20 1PZ -0.09333 -0.04225 21 9 H 1S 0.28571 0.40961 22 10 H 1S -0.16351 0.16033 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11994 2 1PX 0.03789 1.10020 3 1PY -0.05118 0.05024 1.07333 4 1PZ -0.00520 0.01802 0.02241 1.03301 5 2 H 1S 0.55355 -0.29396 -0.72869 -0.20678 0.84757 6 3 H 1S 0.55671 0.80124 0.06173 0.10928 -0.00059 7 4 C 1S 0.32467 -0.31510 0.40213 0.05221 0.00432 8 1PX 0.28782 -0.11421 0.35745 -0.04252 -0.01076 9 1PY -0.41327 0.37375 -0.30473 -0.25675 0.01621 10 1PZ -0.05871 -0.04481 -0.25355 0.90518 0.00265 11 5 H 1S -0.00849 0.00432 -0.02311 -0.00829 0.08886 12 6 C 1S -0.00364 0.02001 0.00402 0.01031 -0.01958 13 1PX -0.01216 0.03141 -0.01047 -0.00285 -0.02741 14 1PY 0.01015 0.00137 0.00048 0.02220 0.00057 15 1PZ -0.00251 0.01152 -0.01198 -0.00124 -0.00125 16 7 H 1S 0.03750 -0.03704 0.02591 0.04844 0.00627 17 8 C 1S -0.01526 0.01206 0.01059 -0.02086 0.00222 18 1PX -0.01206 0.00468 -0.00225 0.00661 0.01095 19 1PY 0.01059 0.00225 0.00960 -0.07639 -0.00026 20 1PZ 0.02086 0.00661 0.07639 -0.21009 -0.00630 21 9 H 1S 0.00222 -0.01095 -0.00026 0.00630 0.02316 22 10 H 1S 0.00524 -0.00169 -0.00539 0.00600 -0.00259 6 7 8 9 10 6 3 H 1S 0.85161 7 4 C 1S -0.01488 1.10536 8 1PX 0.00175 0.01360 0.97938 9 1PY 0.01028 0.06089 0.03159 1.04567 10 1PZ 0.00191 0.01427 0.00565 0.01983 0.98282 11 5 H 1S -0.02270 0.56114 0.30992 0.71637 0.19995 12 6 C 1S 0.05283 0.26411 -0.47101 -0.02777 -0.06290 13 1PX 0.07878 0.47102 -0.65800 -0.02739 -0.11063 14 1PY -0.00731 -0.02777 0.02739 0.08686 0.01445 15 1PZ 0.00986 0.06290 -0.11063 -0.01445 0.23035 16 7 H 1S -0.01259 -0.02251 0.02649 0.00861 -0.01204 17 8 C 1S 0.00524 -0.00364 0.01216 0.01015 0.00251 18 1PX 0.00169 -0.02001 0.03141 -0.00137 0.01152 19 1PY -0.00539 0.00402 0.01047 0.00048 0.01198 20 1PZ -0.00600 -0.01031 -0.00285 -0.02220 -0.00124 21 9 H 1S -0.00259 -0.01958 0.02741 0.00057 0.00125 22 10 H 1S 0.00780 0.05283 -0.07878 -0.00731 -0.00986 11 12 13 14 15 11 5 H 1S 0.86111 12 6 C 1S -0.02251 1.10536 13 1PX -0.02649 -0.01360 0.97938 14 1PY 0.00861 0.06089 -0.03159 1.04567 15 1PZ 0.01204 -0.01427 0.00565 -0.01983 0.98282 16 7 H 1S -0.00933 0.56114 -0.30992 0.71637 -0.19995 17 8 C 1S 0.03750 0.32467 -0.28782 -0.41327 0.05871 18 1PX 0.03704 0.31509 -0.11421 -0.37375 -0.04481 19 1PY 0.02591 0.40213 -0.35745 -0.30473 0.25355 20 1PZ -0.04844 -0.05221 -0.04251 0.25675 0.90518 21 9 H 1S 0.00627 0.00432 0.01076 0.01621 -0.00265 22 10 H 1S -0.01259 -0.01488 -0.00175 0.01028 -0.00191 16 17 18 19 20 16 7 H 1S 0.86112 17 8 C 1S -0.00849 1.11994 18 1PX -0.00432 -0.03789 1.10020 19 1PY -0.02311 -0.05118 -0.05024 1.07333 20 1PZ 0.00829 0.00520 0.01802 -0.02241 1.03301 21 9 H 1S 0.08886 0.55355 0.29397 -0.72869 0.20678 22 10 H 1S -0.02270 0.55671 -0.80124 0.06172 -0.10928 21 22 21 9 H 1S 0.84757 22 10 H 1S -0.00059 0.85161 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11994 2 1PX 0.00000 1.10020 3 1PY 0.00000 0.00000 1.07333 4 1PZ 0.00000 0.00000 0.00000 1.03301 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84757 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 0.85161 7 4 C 1S 0.00000 1.10536 8 1PX 0.00000 0.00000 0.97938 9 1PY 0.00000 0.00000 0.00000 1.04567 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.98282 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 0.86111 12 6 C 1S 0.00000 1.10536 13 1PX 0.00000 0.00000 0.97938 14 1PY 0.00000 0.00000 0.00000 1.04567 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.98282 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 0.86112 17 8 C 1S 0.00000 1.11994 18 1PX 0.00000 0.00000 1.10020 19 1PY 0.00000 0.00000 0.00000 1.07333 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.03301 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 0.84757 22 10 H 1S 0.00000 0.85161 Gross orbital populations: 1 1 1 C 1S 1.11994 2 1PX 1.10020 3 1PY 1.07333 4 1PZ 1.03301 5 2 H 1S 0.84757 6 3 H 1S 0.85161 7 4 C 1S 1.10536 8 1PX 0.97938 9 1PY 1.04567 10 1PZ 0.98282 11 5 H 1S 0.86111 12 6 C 1S 1.10536 13 1PX 0.97938 14 1PY 1.04567 15 1PZ 0.98282 16 7 H 1S 0.86112 17 8 C 1S 1.11994 18 1PX 1.10020 19 1PY 1.07333 20 1PZ 1.03301 21 9 H 1S 0.84757 22 10 H 1S 0.85161 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.326475 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.847571 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851605 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.113235 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861115 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.113234 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 0.861115 0.000000 0.000000 0.000000 8 C 0.000000 4.326474 0.000000 0.000000 9 H 0.000000 0.000000 0.847571 0.000000 10 H 0.000000 0.000000 0.000000 0.851605 Mulliken charges: 1 1 C -0.326475 2 H 0.152429 3 H 0.148395 4 C -0.113235 5 H 0.138885 6 C -0.113234 7 H 0.138885 8 C -0.326474 9 H 0.152429 10 H 0.148395 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025651 4 C 0.025650 6 C 0.025650 8 C -0.025650 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1028 Z= 0.0000 Tot= 0.1028 N-N= 7.062094999398D+01 E-N=-1.143637253297D+02 KE=-1.311203876316D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.033408 -1.013270 2 O -0.941491 -0.919312 3 O -0.806969 -0.792841 4 O -0.679236 -0.669062 5 O -0.617911 -0.581274 6 O -0.548075 -0.478732 7 O -0.527764 -0.493676 8 O -0.464041 -0.450870 9 O -0.437685 -0.425672 10 O -0.425655 -0.394415 11 O -0.354177 -0.336896 12 V 0.013881 -0.244855 13 V 0.070048 -0.208241 14 V 0.161109 -0.165051 15 V 0.192081 -0.190394 16 V 0.212269 -0.221871 17 V 0.214883 -0.136766 18 V 0.216574 -0.164464 19 V 0.232016 -0.220960 20 V 0.232762 -0.178596 21 V 0.234593 -0.178453 22 V 0.243492 -0.193300 Total kinetic energy from orbitals=-1.311203876316D+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 -0.000970971 0.000761653 -0.000328846 2 1 -0.000259653 0.000048334 0.000294822 3 1 -0.000056381 0.000000798 0.000219047 4 6 0.001309986 -0.000429012 -0.001349415 5 1 -0.000411213 0.000110265 0.000226070 6 6 -0.000108272 0.001375797 0.001348397 7 1 0.000008204 -0.000425733 -0.000225438 8 6 0.000513749 -0.001123343 0.000329290 9 1 -0.000013319 -0.000263385 -0.000294887 10 1 -0.000012130 -0.000055374 -0.000219040 ------------------------------------------------------------------- Cartesian Forces: Max 0.001375797 RMS 0.000621533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001567849 RMS 0.000621085 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01185 0.02113 0.02113 0.02945 0.02945 Eigenvalues --- 0.02945 0.02945 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.34264 0.34265 0.35910 0.35910 0.35938 Eigenvalues --- 0.35950 0.35950 0.58270 0.58271 RFO step: Lambda=-9.75989349D-05 EMin= 1.18459938D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01403808 RMS(Int)= 0.00014389 Iteration 2 RMS(Cart)= 0.00020763 RMS(Int)= 0.00002485 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04222 -0.00003 0.00000 -0.00007 -0.00007 2.04215 R2 2.04160 -0.00004 0.00000 -0.00010 -0.00010 2.04150 R3 2.52336 -0.00120 0.00000 -0.00206 -0.00206 2.52130 R4 2.06886 0.00004 0.00000 0.00011 0.00011 2.06898 R5 2.77478 -0.00063 0.00000 -0.00174 -0.00174 2.77304 R6 2.06885 0.00004 0.00000 0.00012 0.00012 2.06897 R7 2.52336 -0.00120 0.00000 -0.00206 -0.00206 2.52130 R8 2.04222 -0.00002 0.00000 -0.00007 -0.00007 2.04215 R9 2.04160 -0.00004 0.00000 -0.00010 -0.00010 2.04150 A1 1.97496 0.00015 0.00000 0.00092 0.00089 1.97585 A2 2.16083 -0.00031 0.00000 -0.00191 -0.00195 2.15889 A3 2.14739 0.00016 0.00000 0.00099 0.00096 2.14835 A4 2.10106 0.00119 0.00000 0.00609 0.00605 2.10712 A5 2.18680 -0.00157 0.00000 -0.00712 -0.00717 2.17963 A6 1.99533 0.00038 0.00000 0.00103 0.00099 1.99631 A7 1.99532 0.00038 0.00000 0.00103 0.00099 1.99631 A8 2.18679 -0.00157 0.00000 -0.00712 -0.00716 2.17962 A9 2.10107 0.00119 0.00000 0.00609 0.00605 2.10712 A10 2.16083 -0.00031 0.00000 -0.00191 -0.00194 2.15889 A11 2.14739 0.00016 0.00000 0.00099 0.00096 2.14835 A12 1.97496 0.00015 0.00000 0.00092 0.00089 1.97585 D1 3.14159 0.00047 0.00000 0.01852 0.01853 -3.12306 D2 0.00000 0.00008 0.00000 0.00023 0.00022 0.00022 D3 0.00000 0.00000 0.00000 0.00268 0.00269 0.00269 D4 3.14159 -0.00039 0.00000 -0.01561 -0.01562 3.12597 D5 -2.68536 0.00017 0.00000 0.01443 0.01443 -2.67094 D6 0.45623 0.00054 0.00000 0.03174 0.03171 0.48794 D7 0.45623 -0.00020 0.00000 -0.00289 -0.00286 0.45337 D8 -2.68536 0.00017 0.00000 0.01443 0.01443 -2.67094 D9 0.00000 0.00008 0.00000 0.00023 0.00022 0.00022 D10 3.14159 -0.00039 0.00000 -0.01561 -0.01562 3.12597 D11 3.14159 0.00047 0.00000 0.01852 0.01853 -3.12306 D12 0.00000 0.00000 0.00000 0.00268 0.00269 0.00269 Item Value Threshold Converged? Maximum Force 0.001568 0.000450 NO RMS Force 0.000621 0.000300 NO Maximum Displacement 0.034605 0.001800 NO RMS Displacement 0.014021 0.001200 NO Predicted change in Energy=-4.886300D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.409087 -0.430726 0.244735 2 1 0 -1.885181 0.481234 0.493088 3 1 0 -1.768716 -1.300743 0.236159 4 6 0 -3.717630 -0.486834 -0.009618 5 1 0 -4.202416 -1.441180 -0.239648 6 6 0 -4.626464 0.665120 0.009617 7 1 0 -5.667423 0.415730 0.239647 8 6 0 -4.267381 1.924680 -0.244737 9 1 0 -3.258539 2.221975 -0.493089 10 1 0 -4.964490 2.749934 -0.236161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080660 0.000000 3 H 1.080314 1.804167 0.000000 4 C 1.334215 2.132542 2.126292 0.000000 5 H 2.114634 3.098734 2.483749 1.094856 0.000000 6 C 2.484536 2.789658 3.476012 1.467429 2.162973 7 H 3.366492 3.791289 4.259836 2.162972 2.413314 8 C 3.039865 2.881458 4.108277 2.484533 3.366491 9 H 2.881453 2.426692 3.893702 2.789651 3.791285 10 H 4.108277 3.893706 5.181123 3.476010 4.259837 6 7 8 9 10 6 C 0.000000 7 H 1.094853 0.000000 8 C 1.334215 2.114634 0.000000 9 H 2.132541 3.098733 1.080660 0.000000 10 H 2.126292 2.483751 1.080314 1.804168 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 1.518458 -0.497743 -0.066939 2 1 0 1.158859 -1.473911 -0.359530 3 1 0 2.589661 -0.461606 0.068327 4 6 0 0.727448 0.564324 0.095678 5 1 0 1.146308 1.536035 0.376825 6 6 0 -0.727450 0.564325 -0.095679 7 1 0 -1.146310 1.536034 -0.376824 8 6 0 -1.518457 -0.497745 0.066939 9 1 0 -1.158852 -1.473911 0.359529 10 1 0 -2.589660 -0.461611 -0.068326 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0370938 5.7564130 4.5921059 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 70.6718604619 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:\Y3\TS\Exercise 1\Reactants\butadiene_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000123 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.466103483963E-01 A.U. after 10 cycles NFock= 9 Conv=0.76D-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 0.000339571 -0.000016833 0.000760438 2 1 0.000067077 0.000128133 -0.000138792 3 1 0.000107957 0.000060547 -0.000257762 4 6 0.000129844 -0.001254285 0.000178997 5 1 0.000033456 0.000222786 -0.000335113 6 6 -0.001188160 0.000418097 -0.000179137 7 1 0.000223554 -0.000019407 0.000335293 8 6 0.000062431 0.000334311 -0.000760425 9 1 0.000140238 0.000035616 0.000138767 10 1 0.000084030 0.000091036 0.000257735 ------------------------------------------------------------------- Cartesian Forces: Max 0.001254285 RMS 0.000416263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001091970 RMS 0.000300532 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -4.56D-05 DEPred=-4.89D-05 R= 9.33D-01 TightC=F SS= 1.41D+00 RLast= 5.31D-02 DXNew= 5.0454D-01 1.5931D-01 Trust test= 9.33D-01 RLast= 5.31D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00900 0.02116 0.02330 0.02918 0.02945 Eigenvalues --- 0.02945 0.04088 0.15085 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16026 0.19081 0.22000 Eigenvalues --- 0.34265 0.34288 0.35910 0.35910 0.35950 Eigenvalues --- 0.35950 0.38286 0.58270 0.61951 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-7.60144165D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.93575 0.06425 Iteration 1 RMS(Cart)= 0.01226702 RMS(Int)= 0.00007441 Iteration 2 RMS(Cart)= 0.00008808 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04215 0.00011 0.00000 0.00025 0.00026 2.04241 R2 2.04150 0.00002 0.00001 0.00000 0.00001 2.04151 R3 2.52130 0.00058 0.00013 0.00010 0.00023 2.52153 R4 2.06898 -0.00014 -0.00001 -0.00033 -0.00034 2.06864 R5 2.77304 0.00109 0.00011 0.00213 0.00225 2.77528 R6 2.06897 -0.00014 -0.00001 -0.00033 -0.00033 2.06864 R7 2.52130 0.00058 0.00013 0.00010 0.00023 2.52153 R8 2.04215 0.00011 0.00000 0.00026 0.00026 2.04241 R9 2.04150 0.00002 0.00001 0.00000 0.00001 2.04151 A1 1.97585 -0.00003 -0.00006 0.00024 0.00018 1.97603 A2 2.15889 -0.00006 0.00013 -0.00114 -0.00102 2.15787 A3 2.14835 0.00010 -0.00006 0.00097 0.00091 2.14926 A4 2.10712 0.00028 -0.00039 0.00385 0.00346 2.11058 A5 2.17963 -0.00035 0.00046 -0.00438 -0.00392 2.17571 A6 1.99631 0.00007 -0.00006 0.00054 0.00048 1.99679 A7 1.99631 0.00007 -0.00006 0.00054 0.00048 1.99679 A8 2.17962 -0.00035 0.00046 -0.00438 -0.00392 2.17571 A9 2.10712 0.00028 -0.00039 0.00384 0.00346 2.11058 A10 2.15889 -0.00006 0.00012 -0.00114 -0.00102 2.15787 A11 2.14835 0.00010 -0.00006 0.00097 0.00091 2.14926 A12 1.97585 -0.00003 -0.00006 0.00023 0.00017 1.97603 D1 -3.12306 -0.00023 -0.00119 -0.00088 -0.00207 -3.12513 D2 0.00022 -0.00005 -0.00001 -0.00053 -0.00054 -0.00032 D3 0.00269 0.00015 -0.00017 0.00478 0.00461 0.00730 D4 3.12597 0.00033 0.00100 0.00513 0.00614 3.13211 D5 -2.67094 0.00022 -0.00093 0.02300 0.02207 -2.64887 D6 0.48794 0.00005 -0.00204 0.02263 0.02060 0.50853 D7 0.45337 0.00038 0.00018 0.02336 0.02354 0.47692 D8 -2.67094 0.00022 -0.00093 0.02300 0.02207 -2.64887 D9 0.00022 -0.00005 -0.00001 -0.00053 -0.00054 -0.00032 D10 3.12597 0.00033 0.00100 0.00513 0.00614 3.13211 D11 -3.12306 -0.00023 -0.00119 -0.00088 -0.00207 -3.12513 D12 0.00269 0.00015 -0.00017 0.00478 0.00461 0.00730 Item Value Threshold Converged? Maximum Force 0.001092 0.000450 NO RMS Force 0.000301 0.000300 NO Maximum Displacement 0.030833 0.001800 NO RMS Displacement 0.012267 0.001200 NO Predicted change in Energy=-1.696175D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.411339 -0.429424 0.250225 2 1 0 -1.893102 0.482924 0.509403 3 1 0 -1.765928 -1.295580 0.232682 4 6 0 -3.718205 -0.487986 -0.012693 5 1 0 -4.201047 -1.439832 -0.255936 6 6 0 -4.627716 0.664828 0.012692 7 1 0 -5.665795 0.416749 0.255935 8 6 0 -4.266638 1.922186 -0.250226 9 1 0 -3.258738 2.213882 -0.509405 10 1 0 -4.958820 2.751443 -0.232684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080797 0.000000 3 H 1.080320 1.804390 0.000000 4 C 1.334336 2.132194 2.126923 0.000000 5 H 2.116643 3.099895 2.487842 1.094676 0.000000 6 C 2.483170 2.785306 3.475835 1.468617 2.164210 7 H 3.362665 3.781777 4.259292 2.164212 2.419585 8 C 3.036882 2.877879 4.103751 2.483169 3.362663 9 H 2.877878 2.428816 3.885292 2.785304 3.781774 10 H 4.103751 3.885293 5.175859 3.475833 4.259289 6 7 8 9 10 6 C 0.000000 7 H 1.094677 0.000000 8 C 1.334335 2.116643 0.000000 9 H 2.132194 3.099895 1.080797 0.000000 10 H 2.126922 2.487842 1.080319 1.804391 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 1.516785 -0.497490 -0.070915 2 1 0 1.155020 -1.469449 -0.375125 3 1 0 2.586857 -0.467703 0.074507 4 6 0 0.727516 0.564780 0.099640 5 1 0 1.143731 1.533416 0.394302 6 6 0 -0.727517 0.564780 -0.099640 7 1 0 -1.143734 1.533416 -0.394302 8 6 0 -1.516784 -0.497491 0.070915 9 1 0 -1.155017 -1.469450 0.375125 10 1 0 -2.586856 -0.467704 -0.074506 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9862412 5.7626367 4.6006110 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 70.6765356859 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:\Y3\TS\Exercise 1\Reactants\butadiene_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.465831036149E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-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 0.000178030 -0.000161507 0.000241396 2 1 0.000062348 0.000038669 -0.000009024 3 1 0.000002086 0.000036870 -0.000031164 4 6 -0.000049022 -0.000625774 0.000140773 5 1 0.000164209 0.000258116 -0.000251612 6 6 -0.000620188 0.000097616 -0.000140594 7 1 0.000289761 0.000099651 0.000251501 8 6 -0.000115570 0.000211079 -0.000241453 9 1 0.000052049 0.000051632 0.000009035 10 1 0.000036297 -0.000006352 0.000031142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000625774 RMS 0.000215223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000576011 RMS 0.000164893 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.72D-05 DEPred=-1.70D-05 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 4.63D-02 DXNew= 5.0454D-01 1.3891D-01 Trust test= 1.61D+00 RLast= 4.63D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00231 0.02118 0.02338 0.02945 0.02945 Eigenvalues --- 0.02959 0.04297 0.15961 0.15999 0.16000 Eigenvalues --- 0.16000 0.16021 0.16203 0.22000 0.26027 Eigenvalues --- 0.34265 0.35220 0.35907 0.35910 0.35950 Eigenvalues --- 0.36027 0.36886 0.58270 0.60983 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-5.03617487D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.63610 -1.44782 -0.18829 Iteration 1 RMS(Cart)= 0.04928793 RMS(Int)= 0.00111767 Iteration 2 RMS(Cart)= 0.00161033 RMS(Int)= 0.00000661 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00000659 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04241 0.00006 0.00041 0.00035 0.00076 2.04317 R2 2.04151 -0.00003 0.00000 -0.00025 -0.00025 2.04126 R3 2.52153 0.00027 -0.00001 0.00008 0.00007 2.52160 R4 2.06864 -0.00024 -0.00053 -0.00168 -0.00221 2.06643 R5 2.77528 0.00058 0.00335 0.00278 0.00613 2.78141 R6 2.06864 -0.00024 -0.00052 -0.00168 -0.00220 2.06644 R7 2.52153 0.00027 -0.00001 0.00008 0.00007 2.52160 R8 2.04241 0.00006 0.00041 0.00035 0.00076 2.04317 R9 2.04151 -0.00003 0.00000 -0.00025 -0.00025 2.04126 A1 1.97603 -0.00003 0.00045 -0.00008 0.00036 1.97639 A2 2.15787 0.00003 -0.00204 -0.00027 -0.00232 2.15555 A3 2.14926 0.00000 0.00167 0.00032 0.00198 2.15124 A4 2.11058 -0.00007 0.00680 0.00170 0.00850 2.11907 A5 2.17571 0.00014 -0.00776 -0.00138 -0.00914 2.16657 A6 1.99679 -0.00007 0.00097 -0.00033 0.00063 1.99742 A7 1.99679 -0.00007 0.00097 -0.00033 0.00063 1.99742 A8 2.17571 0.00014 -0.00775 -0.00137 -0.00913 2.16657 A9 2.11058 -0.00007 0.00679 0.00170 0.00849 2.11907 A10 2.15787 0.00003 -0.00203 -0.00027 -0.00232 2.15555 A11 2.14926 0.00000 0.00167 0.00032 0.00198 2.15124 A12 1.97603 -0.00003 0.00045 -0.00008 0.00036 1.97638 D1 -3.12513 -0.00006 0.00010 0.00323 0.00334 -3.12179 D2 -0.00032 0.00002 -0.00084 0.00304 0.00220 0.00188 D3 0.00730 -0.00001 0.00804 -0.00153 0.00652 0.01381 D4 3.13211 0.00007 0.00710 -0.00172 0.00538 3.13748 D5 -2.64887 0.00022 0.03882 0.05118 0.09001 -2.55886 D6 0.50853 0.00015 0.03967 0.05134 0.09100 0.59954 D7 0.47692 0.00030 0.03798 0.05102 0.08901 0.56593 D8 -2.64887 0.00022 0.03882 0.05118 0.09001 -2.55886 D9 -0.00032 0.00002 -0.00084 0.00304 0.00220 0.00188 D10 3.13211 0.00007 0.00710 -0.00172 0.00538 3.13748 D11 -3.12513 -0.00006 0.00010 0.00323 0.00334 -3.12179 D12 0.00730 -0.00001 0.00804 -0.00153 0.00652 0.01381 Item Value Threshold Converged? Maximum Force 0.000576 0.000450 NO RMS Force 0.000165 0.000300 YES Maximum Displacement 0.135753 0.001800 NO RMS Displacement 0.049306 0.001200 NO Predicted change in Energy=-4.088669D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.415815 -0.431031 0.268735 2 1 0 -1.913718 0.474082 0.581239 3 1 0 -1.760647 -1.288768 0.225804 4 6 0 -3.715479 -0.487348 -0.028340 5 1 0 -4.192513 -1.426002 -0.323504 6 6 0 -4.626455 0.667330 0.028338 7 1 0 -5.650358 0.421832 0.323504 8 6 0 -4.269241 1.918207 -0.268736 9 1 0 -3.272135 2.195897 -0.581242 10 1 0 -4.950967 2.754990 -0.225804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081198 0.000000 3 H 1.080186 1.804829 0.000000 4 C 1.334373 2.131262 2.127964 0.000000 5 H 2.120701 3.101901 2.496907 1.093506 0.000000 6 C 2.480144 2.775245 3.475366 1.471860 2.166595 7 H 3.345541 3.745883 4.250359 2.166602 2.440988 8 C 3.040227 2.890751 4.101500 2.480149 3.345537 9 H 2.890760 2.482198 3.883145 2.775258 3.745888 10 H 4.101499 3.883136 5.170501 3.475368 4.250352 6 7 8 9 10 6 C 0.000000 7 H 1.093513 0.000000 8 C 1.334372 2.120701 0.000000 9 H 2.131264 3.101905 1.081199 0.000000 10 H 2.127962 2.496901 1.080186 1.804827 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 1.517811 -0.493640 -0.083625 2 1 0 1.159460 -1.448446 -0.442680 3 1 0 2.583646 -0.476728 0.091047 4 6 0 0.726391 0.561587 0.118118 5 1 0 1.128405 1.517492 0.465085 6 6 0 -0.726387 0.561585 -0.118117 7 1 0 -1.128408 1.517493 -0.465087 8 6 0 -1.517812 -0.493638 0.083625 9 1 0 -1.159471 -1.448448 0.442681 10 1 0 -2.583647 -0.476720 -0.091049 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9862843 5.7406585 4.6186538 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 70.6707084355 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:\Y3\TS\Exercise 1\Reactants\butadiene_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000369 0.000001 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.465275859234E-01 A.U. after 11 cycles NFock= 10 Conv=0.58D-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 -0.000251679 -0.000373416 -0.000170925 2 1 0.000057164 -0.000101732 -0.000072084 3 1 -0.000113972 -0.000039102 0.000154974 4 6 -0.000543771 0.001188228 0.000537651 5 1 0.000281006 0.000050423 -0.000316422 6 6 0.001025098 -0.000806129 -0.000536672 7 1 0.000117619 0.000261789 0.000315587 8 6 -0.000420983 -0.000157265 0.000170640 9 1 -0.000085782 0.000078815 0.000072180 10 1 -0.000064700 -0.000101612 -0.000154930 ------------------------------------------------------------------- Cartesian Forces: Max 0.001188228 RMS 0.000405242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000926988 RMS 0.000353537 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.55D-05 DEPred=-4.09D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 1.82D-01 DXNew= 5.0454D-01 5.4466D-01 Trust test= 1.36D+00 RLast= 1.82D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00118 0.02122 0.02347 0.02945 0.02945 Eigenvalues --- 0.03089 0.04364 0.15993 0.15999 0.16000 Eigenvalues --- 0.16000 0.16019 0.16418 0.22000 0.32310 Eigenvalues --- 0.34265 0.35194 0.35908 0.35910 0.35950 Eigenvalues --- 0.35978 0.44451 0.58270 0.62053 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-7.58651017D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.85944 -1.52792 0.60306 0.06542 Iteration 1 RMS(Cart)= 0.05313791 RMS(Int)= 0.00122646 Iteration 2 RMS(Cart)= 0.00180840 RMS(Int)= 0.00000254 Iteration 3 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000247 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04317 -0.00008 0.00048 -0.00017 0.00031 2.04348 R2 2.04126 -0.00004 -0.00022 -0.00008 -0.00029 2.04096 R3 2.52160 -0.00034 0.00004 -0.00130 -0.00126 2.52034 R4 2.06643 -0.00008 -0.00168 0.00005 -0.00163 2.06479 R5 2.78141 -0.00093 0.00388 -0.00282 0.00106 2.78247 R6 2.06644 -0.00008 -0.00168 0.00004 -0.00163 2.06481 R7 2.52160 -0.00034 0.00004 -0.00130 -0.00126 2.52034 R8 2.04317 -0.00008 0.00048 -0.00017 0.00031 2.04348 R9 2.04126 -0.00004 -0.00022 -0.00008 -0.00029 2.04096 A1 1.97639 -0.00002 0.00014 0.00036 0.00050 1.97689 A2 2.15555 0.00017 -0.00118 -0.00032 -0.00150 2.15405 A3 2.15124 -0.00015 0.00103 -0.00003 0.00100 2.15224 A4 2.11907 -0.00066 0.00459 0.00095 0.00555 2.12462 A5 2.16657 0.00091 -0.00477 -0.00087 -0.00563 2.16093 A6 1.99742 -0.00025 0.00016 -0.00007 0.00009 1.99751 A7 1.99742 -0.00025 0.00016 -0.00007 0.00009 1.99751 A8 2.16657 0.00091 -0.00476 -0.00087 -0.00563 2.16094 A9 2.11907 -0.00065 0.00459 0.00095 0.00555 2.12461 A10 2.15555 0.00017 -0.00118 -0.00032 -0.00150 2.15406 A11 2.15124 -0.00015 0.00103 -0.00003 0.00100 2.15224 A12 1.97638 -0.00002 0.00013 0.00036 0.00050 1.97689 D1 -3.12179 -0.00008 0.00304 -0.00441 -0.00137 -3.12316 D2 0.00188 -0.00002 0.00224 -0.00340 -0.00116 0.00072 D3 0.01381 -0.00018 0.00235 -0.00161 0.00074 0.01455 D4 3.13748 -0.00013 0.00154 -0.00060 0.00094 3.13843 D5 -2.55886 0.00019 0.06166 0.03837 0.10003 -2.45883 D6 0.59954 0.00014 0.06237 0.03741 0.09978 0.69931 D7 0.56593 0.00024 0.06095 0.03933 0.10028 0.66621 D8 -2.55886 0.00019 0.06166 0.03837 0.10003 -2.45883 D9 0.00188 -0.00002 0.00224 -0.00340 -0.00116 0.00072 D10 3.13748 -0.00013 0.00154 -0.00059 0.00095 3.13843 D11 -3.12179 -0.00008 0.00304 -0.00441 -0.00137 -3.12316 D12 0.01381 -0.00018 0.00235 -0.00161 0.00074 0.01455 Item Value Threshold Converged? Maximum Force 0.000927 0.000450 NO RMS Force 0.000354 0.000300 NO Maximum Displacement 0.141550 0.001800 NO RMS Displacement 0.053210 0.001200 NO Predicted change in Energy=-2.378909D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.419438 -0.437114 0.289190 2 1 0 -1.930062 0.454628 0.656143 3 1 0 -1.759454 -1.289475 0.223114 4 6 0 -3.709888 -0.482261 -0.044684 5 1 0 -4.180504 -1.403362 -0.396764 6 6 0 -4.620204 0.671582 0.044679 7 1 0 -5.625543 0.428245 0.396764 8 6 0 -4.275999 1.916099 -0.289191 9 1 0 -3.294859 2.184532 -0.656147 10 1 0 -4.951377 2.756316 -0.223111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081364 0.000000 3 H 1.080030 1.805136 0.000000 4 C 1.333706 2.129954 2.127794 0.000000 5 H 2.122621 3.102455 2.501740 1.092641 0.000000 6 C 2.476361 2.767277 3.472964 1.472418 2.166472 7 H 3.322578 3.704667 4.234072 2.166479 2.464266 8 C 3.052696 2.921125 4.107452 2.476368 3.322576 9 H 2.921138 2.564633 3.898627 2.767295 3.704676 10 H 4.107451 3.898614 5.172611 3.472968 4.234066 6 7 8 9 10 6 C 0.000000 7 H 1.092649 0.000000 8 C 1.333705 2.122619 0.000000 9 H 2.129956 3.102459 1.081364 0.000000 10 H 2.127792 2.501731 1.080030 1.805133 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 1.523339 -0.486720 -0.095770 2 1 0 1.176381 -1.423257 -0.510337 3 1 0 2.584083 -0.476920 0.107189 4 6 0 0.723163 0.554357 0.138000 5 1 0 1.106404 1.494349 0.542234 6 6 0 -0.723157 0.554353 -0.137998 7 1 0 -1.106405 1.494349 -0.542240 8 6 0 -1.523341 -0.486716 0.095770 9 1 0 -1.176397 -1.423258 0.510339 10 1 0 -2.584084 -0.476909 -0.107194 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1403586 5.6925571 4.6341245 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 70.6663364637 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:\Y3\TS\Exercise 1\Reactants\butadiene_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000911 0.000000 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464887828440E-01 A.U. after 11 cycles NFock= 10 Conv=0.60D-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 0.000216884 -0.000416121 -0.000302065 2 1 0.000077664 -0.000122789 -0.000065888 3 1 -0.000091950 -0.000117299 0.000231076 4 6 -0.000779696 0.001358420 0.000656497 5 1 0.000230295 -0.000262001 -0.000330590 6 6 0.001134721 -0.001075834 -0.000654978 7 1 -0.000197743 0.000285130 0.000329468 8 6 -0.000353117 0.000308981 0.000301536 9 1 -0.000101405 0.000103577 0.000065969 10 1 -0.000135651 -0.000062064 -0.000231026 ------------------------------------------------------------------- Cartesian Forces: Max 0.001358420 RMS 0.000484518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001191098 RMS 0.000409093 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.88D-05 DEPred=-2.38D-05 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 2.00D-01 DXNew= 8.4853D-01 6.0130D-01 Trust test= 1.63D+00 RLast= 2.00D-01 DXMaxT set to 6.01D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00092 0.02125 0.02326 0.02945 0.02945 Eigenvalues --- 0.03098 0.04375 0.15999 0.16000 0.16000 Eigenvalues --- 0.16010 0.16028 0.16485 0.22000 0.34265 Eigenvalues --- 0.34863 0.35446 0.35910 0.35950 0.35956 Eigenvalues --- 0.36022 0.45407 0.58270 0.62172 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-8.98277699D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.88893 -0.88784 -1.66182 1.30447 0.35625 Iteration 1 RMS(Cart)= 0.03033967 RMS(Int)= 0.00034254 Iteration 2 RMS(Cart)= 0.00048510 RMS(Int)= 0.00001385 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00001385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04348 -0.00009 -0.00013 -0.00012 -0.00025 2.04323 R2 2.04096 0.00002 -0.00024 0.00037 0.00012 2.04108 R3 2.52034 0.00014 -0.00077 0.00069 -0.00008 2.52026 R4 2.06479 0.00023 -0.00093 0.00200 0.00107 2.06586 R5 2.78247 -0.00057 -0.00216 0.00034 -0.00182 2.78065 R6 2.06481 0.00022 -0.00094 0.00200 0.00106 2.06586 R7 2.52034 0.00014 -0.00077 0.00069 -0.00008 2.52026 R8 2.04348 -0.00009 -0.00013 -0.00012 -0.00025 2.04323 R9 2.04096 0.00002 -0.00024 0.00036 0.00012 2.04108 A1 1.97689 -0.00005 -0.00016 0.00009 -0.00005 1.97684 A2 2.15405 0.00021 0.00106 -0.00039 0.00068 2.15473 A3 2.15224 -0.00016 -0.00096 0.00030 -0.00064 2.15160 A4 2.12462 -0.00090 -0.00296 -0.00014 -0.00309 2.12153 A5 2.16093 0.00119 0.00404 -0.00026 0.00380 2.16473 A6 1.99751 -0.00029 -0.00107 0.00038 -0.00067 1.99684 A7 1.99751 -0.00029 -0.00107 0.00038 -0.00067 1.99684 A8 2.16094 0.00119 0.00404 -0.00026 0.00379 2.16473 A9 2.12461 -0.00090 -0.00296 -0.00014 -0.00308 2.12153 A10 2.15406 0.00021 0.00105 -0.00039 0.00068 2.15473 A11 2.15224 -0.00016 -0.00096 0.00030 -0.00064 2.15160 A12 1.97689 -0.00005 -0.00016 0.00009 -0.00005 1.97684 D1 -3.12316 -0.00006 -0.00438 -0.00200 -0.00640 -3.12956 D2 0.00072 -0.00002 -0.00021 -0.00363 -0.00383 -0.00311 D3 0.01455 -0.00025 -0.00795 -0.00166 -0.00962 0.00493 D4 3.13843 -0.00021 -0.00378 -0.00328 -0.00705 3.13138 D5 -2.45883 0.00011 0.04722 0.00861 0.05584 -2.40300 D6 0.69931 0.00009 0.04329 0.01013 0.05346 0.75277 D7 0.66621 0.00014 0.05115 0.00709 0.05821 0.72442 D8 -2.45883 0.00011 0.04722 0.00861 0.05583 -2.40300 D9 0.00072 -0.00002 -0.00021 -0.00363 -0.00383 -0.00311 D10 3.13843 -0.00021 -0.00378 -0.00328 -0.00705 3.13138 D11 -3.12316 -0.00006 -0.00438 -0.00200 -0.00640 -3.12956 D12 0.01455 -0.00025 -0.00795 -0.00166 -0.00962 0.00493 Item Value Threshold Converged? Maximum Force 0.001191 0.000450 NO RMS Force 0.000409 0.000300 NO Maximum Displacement 0.073665 0.001800 NO RMS Displacement 0.030438 0.001200 NO Predicted change in Energy=-7.987731D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.417723 -0.446423 0.300547 2 1 0 -1.927477 0.433571 0.693400 3 1 0 -1.763326 -1.302608 0.227631 4 6 0 -3.703612 -0.476081 -0.051971 5 1 0 -4.170740 -1.386910 -0.435745 6 6 0 -4.612739 0.676250 0.051969 7 1 0 -5.607269 0.433908 0.435744 8 6 0 -4.284656 1.919935 -0.300548 9 1 0 -3.314737 2.191939 -0.693403 10 1 0 -4.965049 2.755609 -0.227629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081233 0.000000 3 H 1.080094 1.805049 0.000000 4 C 1.333664 2.130187 2.127447 0.000000 5 H 2.121252 3.101830 2.498563 1.093206 0.000000 6 C 2.477959 2.771454 3.473599 1.471456 2.165608 7 H 3.311566 3.688801 4.223115 2.165608 2.477597 8 C 3.073501 2.958632 4.125634 2.477962 3.311567 9 H 2.958637 2.634307 3.932816 2.771461 3.688806 10 H 4.125634 3.932811 5.189164 3.473601 4.223115 6 7 8 9 10 6 C 0.000000 7 H 1.093208 0.000000 8 C 1.333663 2.121251 0.000000 9 H 2.130188 3.101830 1.081233 0.000000 10 H 2.127447 2.498561 1.080094 1.805048 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 1.533478 -0.480854 -0.100221 2 1 0 1.201151 -1.410797 -0.540481 3 1 0 2.592101 -0.464299 0.113434 4 6 0 0.720729 0.547046 0.147807 5 1 0 1.092440 1.477939 0.584121 6 6 0 -0.720727 0.547045 -0.147807 7 1 0 -1.092438 1.477939 -0.584123 8 6 0 -1.533479 -0.480852 0.100221 9 1 0 -1.201158 -1.410797 0.540483 10 1 0 -2.592101 -0.464295 -0.113436 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3841419 5.6260244 4.6223511 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 70.6267027276 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:\Y3\TS\Exercise 1\Reactants\butadiene_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.001029 0.000000 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464559747985E-01 A.U. after 11 cycles NFock= 10 Conv=0.30D-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 -0.000098224 -0.000134283 -0.000104188 2 1 -0.000005815 -0.000043850 -0.000032830 3 1 -0.000039769 -0.000033675 0.000045676 4 6 -0.000073596 0.000603179 0.000299947 5 1 0.000023011 -0.000144626 -0.000118995 6 6 0.000568121 -0.000212360 -0.000299558 7 1 -0.000134612 0.000056063 0.000118765 8 6 -0.000153125 -0.000063914 0.000103956 9 1 -0.000043955 0.000004394 0.000032868 10 1 -0.000042037 -0.000030928 -0.000045641 ------------------------------------------------------------------- Cartesian Forces: Max 0.000603179 RMS 0.000189765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000367578 RMS 0.000142180 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.28D-05 DEPred=-7.99D-06 R= 4.11D+00 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 1.0113D+00 3.4117D-01 Trust test= 4.11D+00 RLast= 1.14D-01 DXMaxT set to 6.01D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00118 0.02123 0.02258 0.02694 0.02945 Eigenvalues --- 0.02945 0.04469 0.14939 0.15999 0.16000 Eigenvalues --- 0.16000 0.16028 0.16041 0.18924 0.22000 Eigenvalues --- 0.34265 0.35100 0.35907 0.35910 0.35950 Eigenvalues --- 0.35989 0.37422 0.58270 0.62373 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.67932866D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.32680 -0.16944 -0.34287 0.25044 -0.06493 Iteration 1 RMS(Cart)= 0.01064978 RMS(Int)= 0.00004075 Iteration 2 RMS(Cart)= 0.00005505 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04323 -0.00005 -0.00016 -0.00005 -0.00020 2.04303 R2 2.04108 0.00000 0.00004 0.00001 0.00005 2.04113 R3 2.52026 -0.00017 -0.00022 -0.00017 -0.00039 2.51987 R4 2.06586 0.00015 0.00048 0.00040 0.00088 2.06675 R5 2.78065 -0.00032 -0.00142 0.00018 -0.00124 2.77941 R6 2.06586 0.00015 0.00047 0.00041 0.00088 2.06674 R7 2.52026 -0.00017 -0.00022 -0.00017 -0.00039 2.51987 R8 2.04323 -0.00005 -0.00016 -0.00005 -0.00020 2.04303 R9 2.04108 0.00000 0.00004 0.00001 0.00005 2.04113 A1 1.97684 0.00001 0.00001 0.00015 0.00015 1.97699 A2 2.15473 0.00004 0.00035 -0.00016 0.00019 2.15492 A3 2.15160 -0.00005 -0.00036 0.00001 -0.00035 2.15125 A4 2.12153 -0.00027 -0.00149 -0.00005 -0.00154 2.11999 A5 2.16473 0.00037 0.00180 0.00016 0.00195 2.16668 A6 1.99684 -0.00010 -0.00029 -0.00011 -0.00040 1.99644 A7 1.99684 -0.00010 -0.00029 -0.00011 -0.00040 1.99644 A8 2.16473 0.00037 0.00179 0.00016 0.00195 2.16668 A9 2.12153 -0.00027 -0.00149 -0.00005 -0.00154 2.11999 A10 2.15473 0.00004 0.00035 -0.00016 0.00019 2.15492 A11 2.15160 -0.00005 -0.00036 0.00001 -0.00035 2.15125 A12 1.97684 0.00001 0.00001 0.00015 0.00016 1.97699 D1 -3.12956 -0.00002 -0.00306 0.00043 -0.00263 -3.13219 D2 -0.00311 -0.00001 -0.00188 0.00011 -0.00177 -0.00488 D3 0.00493 -0.00006 -0.00394 0.00061 -0.00333 0.00160 D4 3.13138 -0.00005 -0.00275 0.00029 -0.00246 3.12891 D5 -2.40300 0.00003 0.01872 0.00051 0.01923 -2.38377 D6 0.75277 0.00003 0.01763 0.00080 0.01843 0.77120 D7 0.72442 0.00004 0.01982 0.00021 0.02003 0.74445 D8 -2.40300 0.00003 0.01872 0.00051 0.01923 -2.38377 D9 -0.00311 -0.00001 -0.00188 0.00011 -0.00177 -0.00488 D10 3.13138 -0.00005 -0.00275 0.00029 -0.00246 3.12891 D11 -3.12956 -0.00002 -0.00306 0.00043 -0.00263 -3.13219 D12 0.00493 -0.00006 -0.00394 0.00061 -0.00333 0.00160 Item Value Threshold Converged? Maximum Force 0.000368 0.000450 YES RMS Force 0.000142 0.000300 YES Maximum Displacement 0.024595 0.001800 NO RMS Displacement 0.010662 0.001200 NO Predicted change in Energy=-3.455782D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.417011 -0.450030 0.304613 2 1 0 -1.925955 0.425591 0.705844 3 1 0 -1.765212 -1.308025 0.229370 4 6 0 -3.701071 -0.473450 -0.054198 5 1 0 -4.167126 -1.380775 -0.448760 6 6 0 -4.609592 0.678109 0.054196 7 1 0 -5.600462 0.435994 0.448759 8 6 0 -4.287999 1.921467 -0.304614 9 1 0 -3.322143 2.195273 -0.705846 10 1 0 -4.970757 2.755037 -0.229370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081126 0.000000 3 H 1.080120 1.805073 0.000000 4 C 1.333456 2.130017 2.127082 0.000000 5 H 2.120557 3.101437 2.496867 1.093674 0.000000 6 C 2.478471 2.773142 3.473602 1.470799 2.165120 7 H 3.307595 3.683504 4.218872 2.165119 2.482064 8 C 3.081518 2.972864 4.132700 2.478471 3.307595 9 H 2.972864 2.659696 3.946107 2.773142 3.683505 10 H 4.132700 3.946107 5.195616 3.473603 4.218873 6 7 8 9 10 6 C 0.000000 7 H 1.093674 0.000000 8 C 1.333456 2.120557 0.000000 9 H 2.130017 3.101437 1.081126 0.000000 10 H 2.127082 2.496867 1.080120 1.805073 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 1.537406 -0.478529 -0.101599 2 1 0 1.210728 -1.406399 -0.550121 3 1 0 2.595223 -0.458812 0.115868 4 6 0 0.719732 0.544072 0.150992 5 1 0 1.087312 1.471952 0.598260 6 6 0 -0.719731 0.544072 -0.150992 7 1 0 -1.087311 1.471951 -0.598260 8 6 0 -1.537406 -0.478529 0.101599 9 1 0 -1.210728 -1.406399 0.550122 10 1 0 -2.595223 -0.458812 -0.115869 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4900601 5.6012605 4.6177172 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 70.6141337382 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:\Y3\TS\Exercise 1\Reactants\butadiene_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000406 0.000000 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464523624927E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-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 0.000018486 -0.000020153 0.000001913 2 1 -0.000002206 0.000001258 0.000010211 3 1 -0.000000022 -0.000002061 -0.000005034 4 6 0.000001649 0.000058935 0.000025468 5 1 -0.000026274 -0.000027336 -0.000011178 6 6 0.000057752 -0.000012125 -0.000025503 7 1 -0.000032795 -0.000019184 0.000011214 8 6 -0.000015293 0.000022696 -0.000001898 9 1 0.000000721 -0.000002454 -0.000010211 10 1 -0.000002017 0.000000425 0.000005018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058935 RMS 0.000020955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000042027 RMS 0.000017533 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 2 3 4 5 6 7 DE= -3.61D-06 DEPred=-3.46D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.94D-02 DXNew= 1.0113D+00 1.1815D-01 Trust test= 1.05D+00 RLast= 3.94D-02 DXMaxT set to 6.01D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00089 0.02123 0.02287 0.02680 0.02945 Eigenvalues --- 0.02945 0.04431 0.13762 0.15999 0.16000 Eigenvalues --- 0.16000 0.16028 0.16042 0.17448 0.22000 Eigenvalues --- 0.34265 0.34891 0.35908 0.35910 0.35950 Eigenvalues --- 0.35974 0.37548 0.58270 0.62832 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.55346798D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14838 -0.13616 -0.00468 0.03495 -0.04248 Iteration 1 RMS(Cart)= 0.00454931 RMS(Int)= 0.00000828 Iteration 2 RMS(Cart)= 0.00001172 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04303 0.00000 0.00000 0.00002 0.00002 2.04305 R2 2.04113 0.00000 0.00000 0.00001 0.00000 2.04113 R3 2.51987 0.00002 -0.00007 0.00004 -0.00003 2.51984 R4 2.06675 0.00004 0.00004 0.00009 0.00013 2.06687 R5 2.77941 -0.00002 0.00006 -0.00007 -0.00001 2.77940 R6 2.06674 0.00004 0.00004 0.00009 0.00013 2.06687 R7 2.51987 0.00002 -0.00007 0.00004 -0.00003 2.51984 R8 2.04303 0.00000 0.00000 0.00002 0.00002 2.04305 R9 2.04113 0.00000 0.00000 0.00001 0.00000 2.04113 A1 1.97699 0.00000 0.00004 0.00002 0.00006 1.97705 A2 2.15492 0.00000 -0.00007 -0.00002 -0.00009 2.15483 A3 2.15125 0.00000 0.00003 0.00000 0.00003 2.15128 A4 2.11999 -0.00001 0.00014 0.00007 0.00020 2.12019 A5 2.16668 0.00004 -0.00009 0.00009 -0.00001 2.16667 A6 1.99644 -0.00003 -0.00004 -0.00016 -0.00020 1.99624 A7 1.99644 -0.00003 -0.00004 -0.00016 -0.00020 1.99624 A8 2.16668 0.00004 -0.00009 0.00009 -0.00001 2.16667 A9 2.11999 -0.00001 0.00014 0.00007 0.00020 2.12019 A10 2.15492 0.00000 -0.00007 -0.00002 -0.00009 2.15483 A11 2.15125 0.00000 0.00003 0.00000 0.00003 2.15128 A12 1.97699 0.00000 0.00004 0.00002 0.00006 1.97705 D1 -3.13219 0.00001 -0.00034 0.00046 0.00012 -3.13207 D2 -0.00488 0.00001 -0.00022 0.00017 -0.00005 -0.00493 D3 0.00160 0.00001 -0.00033 0.00037 0.00004 0.00165 D4 3.12891 0.00000 -0.00022 0.00009 -0.00013 3.12878 D5 -2.38377 0.00001 0.00811 0.00018 0.00830 -2.37547 D6 0.77120 0.00001 0.00801 0.00045 0.00846 0.77966 D7 0.74445 0.00000 0.00822 -0.00008 0.00814 0.75259 D8 -2.38377 0.00001 0.00811 0.00018 0.00830 -2.37547 D9 -0.00488 0.00001 -0.00022 0.00017 -0.00005 -0.00493 D10 3.12891 0.00000 -0.00022 0.00009 -0.00013 3.12878 D11 -3.13219 0.00001 -0.00034 0.00046 0.00012 -3.13207 D12 0.00160 0.00001 -0.00033 0.00037 0.00004 0.00165 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.011845 0.001800 NO RMS Displacement 0.004551 0.001200 NO Predicted change in Energy=-1.127639D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.417018 -0.451077 0.306377 2 1 0 -1.926674 0.422879 0.712112 3 1 0 -1.765316 -1.308989 0.229360 4 6 0 -3.700252 -0.472684 -0.055431 5 1 0 -4.165948 -1.378297 -0.454511 6 6 0 -4.608656 0.678727 0.055430 7 1 0 -5.597779 0.436563 0.454510 8 6 0 -4.289018 1.921703 -0.306379 9 1 0 -3.324948 2.195205 -0.712114 10 1 0 -4.971718 2.755159 -0.229361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081136 0.000000 3 H 1.080120 1.805118 0.000000 4 C 1.333440 2.129961 2.127085 0.000000 5 H 2.120718 3.101547 2.497102 1.093742 0.000000 6 C 2.478449 2.773034 3.473593 1.470794 2.165035 7 H 3.305615 3.680157 4.217276 2.165035 2.483984 8 C 3.083819 2.977326 4.134424 2.478449 3.305615 9 H 2.977326 2.669219 3.949456 2.773034 3.680157 10 H 4.134424 3.949455 5.196993 3.473593 4.217276 6 7 8 9 10 6 C 0.000000 7 H 1.093742 0.000000 8 C 1.333440 2.120718 0.000000 9 H 2.129961 3.101547 1.081136 0.000000 10 H 2.127085 2.497102 1.080120 1.805118 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 1.538506 -0.477720 -0.102390 2 1 0 1.213535 -1.404001 -0.555440 3 1 0 2.595843 -0.457978 0.117403 4 6 0 0.719390 0.543109 0.152600 5 1 0 1.085010 1.469647 0.604398 6 6 0 -0.719390 0.543109 -0.152600 7 1 0 -1.085010 1.469647 -0.604398 8 6 0 -1.538506 -0.477720 0.102390 9 1 0 -1.213535 -1.404000 0.555441 10 1 0 -2.595843 -0.457978 -0.117403 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5169701 5.5936587 4.6174137 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 70.6102016825 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:\Y3\TS\Exercise 1\Reactants\butadiene_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000140 0.000000 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464522524087E-01 A.U. after 9 cycles NFock= 8 Conv=0.58D-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 -0.000015340 -0.000007387 -0.000003643 2 1 -0.000002174 0.000001124 -0.000000757 3 1 -0.000001632 0.000001481 -0.000004086 4 6 0.000027155 0.000009032 0.000021708 5 1 -0.000006511 -0.000006153 -0.000002684 6 6 0.000015143 0.000024279 -0.000021724 7 1 -0.000007530 -0.000004894 0.000002707 8 6 -0.000010767 -0.000013176 0.000003621 9 1 0.000000595 -0.000002374 0.000000768 10 1 0.000001060 -0.000001933 0.000004091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027155 RMS 0.000010675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020805 RMS 0.000006645 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 2 3 4 5 6 7 8 DE= -1.10D-07 DEPred=-1.13D-07 R= 9.76D-01 Trust test= 9.76D-01 RLast= 1.66D-02 DXMaxT set to 6.01D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00092 0.02123 0.02292 0.02690 0.02945 Eigenvalues --- 0.02945 0.04472 0.12971 0.15956 0.15999 Eigenvalues --- 0.16000 0.16000 0.16052 0.16561 0.22000 Eigenvalues --- 0.34265 0.34593 0.35906 0.35910 0.35950 Eigenvalues --- 0.35983 0.37799 0.58270 0.64202 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.74842136D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.04141 0.04160 -0.11870 0.02185 0.01385 Iteration 1 RMS(Cart)= 0.00077765 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04305 0.00000 -0.00001 0.00001 0.00000 2.04305 R2 2.04113 0.00000 0.00000 -0.00001 0.00000 2.04113 R3 2.51984 -0.00002 -0.00001 -0.00001 -0.00002 2.51982 R4 2.06687 0.00001 0.00006 -0.00001 0.00005 2.06693 R5 2.77940 0.00000 -0.00005 0.00003 -0.00002 2.77937 R6 2.06687 0.00001 0.00006 -0.00001 0.00006 2.06693 R7 2.51984 -0.00002 -0.00001 -0.00001 -0.00002 2.51982 R8 2.04305 0.00000 -0.00001 0.00001 0.00000 2.04305 R9 2.04113 0.00000 0.00000 -0.00001 0.00000 2.04113 A1 1.97705 0.00000 0.00001 0.00000 0.00002 1.97707 A2 2.15483 0.00000 0.00001 0.00000 0.00001 2.15484 A3 2.15128 0.00000 -0.00002 0.00000 -0.00002 2.15125 A4 2.12019 0.00000 -0.00009 0.00001 -0.00008 2.12011 A5 2.16667 0.00001 0.00010 0.00003 0.00014 2.16681 A6 1.99624 -0.00001 -0.00002 -0.00004 -0.00006 1.99618 A7 1.99624 -0.00001 -0.00002 -0.00004 -0.00006 1.99618 A8 2.16667 0.00001 0.00010 0.00003 0.00014 2.16681 A9 2.12019 0.00000 -0.00009 0.00001 -0.00008 2.12011 A10 2.15483 0.00000 0.00001 0.00000 0.00001 2.15484 A11 2.15128 0.00000 -0.00002 0.00000 -0.00002 2.15125 A12 1.97705 0.00000 0.00001 0.00000 0.00002 1.97707 D1 -3.13207 0.00000 0.00003 -0.00002 0.00001 -3.13206 D2 -0.00493 0.00000 0.00000 0.00007 0.00008 -0.00486 D3 0.00165 0.00000 0.00006 0.00001 0.00007 0.00172 D4 3.12878 0.00000 0.00003 0.00011 0.00014 3.12892 D5 -2.37547 0.00000 -0.00144 -0.00003 -0.00147 -2.37694 D6 0.77966 0.00000 -0.00141 -0.00012 -0.00153 0.77812 D7 0.75259 0.00000 -0.00147 0.00005 -0.00141 0.75118 D8 -2.37547 0.00000 -0.00144 -0.00003 -0.00147 -2.37694 D9 -0.00493 0.00000 0.00000 0.00007 0.00008 -0.00486 D10 3.12878 0.00000 0.00003 0.00011 0.00014 3.12892 D11 -3.13207 0.00000 0.00003 -0.00002 0.00001 -3.13206 D12 0.00165 0.00000 0.00006 0.00001 0.00007 0.00172 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002033 0.001800 NO RMS Displacement 0.000778 0.001200 YES Predicted change in Energy=-7.158408D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.416957 -0.450980 0.306118 2 1 0 -1.926399 0.423213 0.711074 3 1 0 -1.765334 -1.308973 0.229344 4 6 0 -3.700329 -0.472763 -0.055153 5 1 0 -4.166172 -1.378686 -0.453435 6 6 0 -4.608750 0.678671 0.055152 7 1 0 -5.598209 0.436436 0.453434 8 6 0 -4.288911 1.921740 -0.306119 9 1 0 -3.324559 2.195395 -0.711076 10 1 0 -4.971707 2.755138 -0.229345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081134 0.000000 3 H 1.080119 1.805124 0.000000 4 C 1.333429 2.129953 2.127061 0.000000 5 H 2.120686 3.101532 2.497012 1.093771 0.000000 6 C 2.478519 2.773175 3.473628 1.470781 2.165006 7 H 3.305990 3.680861 4.217535 2.165006 2.483507 8 C 3.083641 2.976865 4.134327 2.478519 3.305990 9 H 2.976865 2.667956 3.949198 2.773175 3.680861 10 H 4.134327 3.949198 5.196943 3.473628 4.217535 6 7 8 9 10 6 C 0.000000 7 H 1.093771 0.000000 8 C 1.333429 2.120686 0.000000 9 H 2.129953 3.101532 1.081134 0.000000 10 H 2.127061 2.497013 1.080119 1.805124 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 1.538427 -0.477828 -0.102238 2 1 0 1.213270 -1.404424 -0.554503 3 1 0 2.595825 -0.457974 0.117247 4 6 0 0.719452 0.543217 0.152279 5 1 0 1.085358 1.470063 0.603283 6 6 0 -0.719452 0.543217 -0.152279 7 1 0 -1.085358 1.470063 -0.603283 8 6 0 -1.538427 -0.477828 0.102238 9 1 0 -1.213270 -1.404424 0.554503 10 1 0 -2.595825 -0.457974 -0.117247 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5149854 5.5943804 4.6171409 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 70.6103779701 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:\Y3\TS\Exercise 1\Reactants\butadiene_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464522444251E-01 A.U. after 8 cycles NFock= 7 Conv=0.59D-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 0.000000293 0.000000116 -0.000000544 2 1 -0.000000479 0.000001363 0.000000808 3 1 -0.000000155 0.000000237 -0.000000093 4 6 0.000001619 -0.000002509 -0.000001434 5 1 -0.000001461 0.000001015 0.000000685 6 6 -0.000002036 0.000002170 0.000001434 7 1 0.000000638 -0.000001656 -0.000000688 8 6 0.000000177 0.000000256 0.000000560 9 1 0.000001212 -0.000000785 -0.000000811 10 1 0.000000191 -0.000000207 0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002509 RMS 0.000001089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003315 RMS 0.000001255 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 2 3 4 5 6 7 8 9 DE= -7.98D-09 DEPred=-7.16D-09 R= 1.12D+00 Trust test= 1.12D+00 RLast= 2.97D-03 DXMaxT set to 6.01D-01 ITU= 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00090 0.02123 0.02304 0.02562 0.02945 Eigenvalues --- 0.02945 0.04635 0.13519 0.14943 0.15999 Eigenvalues --- 0.16000 0.16000 0.16045 0.16250 0.22000 Eigenvalues --- 0.33937 0.34265 0.35890 0.35910 0.35950 Eigenvalues --- 0.36019 0.37670 0.58270 0.65397 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.31661530D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.97708 0.02904 -0.00689 -0.00260 0.00337 Iteration 1 RMS(Cart)= 0.00007350 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R2 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R3 2.51982 0.00000 0.00000 0.00000 0.00000 2.51982 R4 2.06693 0.00000 0.00000 0.00000 0.00000 2.06692 R5 2.77937 0.00000 0.00001 0.00000 0.00000 2.77938 R6 2.06693 0.00000 0.00000 0.00000 0.00000 2.06692 R7 2.51982 0.00000 0.00000 0.00000 0.00000 2.51982 R8 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R9 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 A1 1.97707 0.00000 0.00000 0.00000 0.00000 1.97707 A2 2.15484 0.00000 0.00000 -0.00001 -0.00001 2.15483 A3 2.15125 0.00000 0.00000 0.00000 0.00000 2.15126 A4 2.12011 0.00000 0.00001 0.00001 0.00002 2.12013 A5 2.16681 0.00000 -0.00002 0.00000 -0.00002 2.16680 A6 1.99618 0.00000 0.00000 -0.00001 0.00000 1.99618 A7 1.99618 0.00000 0.00000 -0.00001 0.00000 1.99618 A8 2.16681 0.00000 -0.00002 0.00000 -0.00002 2.16680 A9 2.12011 0.00000 0.00001 0.00001 0.00002 2.12013 A10 2.15484 0.00000 0.00000 -0.00001 -0.00001 2.15483 A11 2.15125 0.00000 0.00000 0.00000 0.00000 2.15126 A12 1.97707 0.00000 0.00000 0.00000 0.00000 1.97707 D1 -3.13206 0.00000 0.00002 0.00000 0.00003 -3.13203 D2 -0.00486 0.00000 0.00001 0.00001 0.00002 -0.00484 D3 0.00172 0.00000 0.00003 -0.00001 0.00002 0.00174 D4 3.12892 0.00000 0.00002 -0.00001 0.00001 3.12893 D5 -2.37694 0.00000 -0.00012 -0.00001 -0.00013 -2.37707 D6 0.77812 0.00000 -0.00011 -0.00002 -0.00012 0.77800 D7 0.75118 0.00000 -0.00013 -0.00001 -0.00014 0.75104 D8 -2.37694 0.00000 -0.00012 -0.00001 -0.00013 -2.37707 D9 -0.00486 0.00000 0.00001 0.00001 0.00002 -0.00484 D10 3.12892 0.00000 0.00002 -0.00001 0.00001 3.12893 D11 -3.13206 0.00000 0.00002 0.00000 0.00003 -3.13203 D12 0.00172 0.00000 0.00003 -0.00001 0.00002 0.00174 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000158 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-2.374329D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0811 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0801 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3334 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0938 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4708 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0938 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3334 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0811 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0801 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.2777 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.4632 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.2578 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.4735 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.1493 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3726 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.3726 -DE/DX = 0.0 ! ! A8 A(4,6,8) 124.1493 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.4735 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.4632 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.2578 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.2777 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.4537 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.2783 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0985 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.274 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -136.1888 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 44.5832 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 43.0392 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -136.1888 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) -0.2783 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 179.274 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) -179.4537 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.0985 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.416957 -0.450980 0.306118 2 1 0 -1.926399 0.423213 0.711074 3 1 0 -1.765334 -1.308973 0.229344 4 6 0 -3.700329 -0.472763 -0.055153 5 1 0 -4.166172 -1.378686 -0.453435 6 6 0 -4.608750 0.678671 0.055152 7 1 0 -5.598209 0.436436 0.453434 8 6 0 -4.288911 1.921740 -0.306119 9 1 0 -3.324559 2.195395 -0.711076 10 1 0 -4.971707 2.755138 -0.229345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081134 0.000000 3 H 1.080119 1.805124 0.000000 4 C 1.333429 2.129953 2.127061 0.000000 5 H 2.120686 3.101532 2.497012 1.093771 0.000000 6 C 2.478519 2.773175 3.473628 1.470781 2.165006 7 H 3.305990 3.680861 4.217535 2.165006 2.483507 8 C 3.083641 2.976865 4.134327 2.478519 3.305990 9 H 2.976865 2.667956 3.949198 2.773175 3.680861 10 H 4.134327 3.949198 5.196943 3.473628 4.217535 6 7 8 9 10 6 C 0.000000 7 H 1.093771 0.000000 8 C 1.333429 2.120686 0.000000 9 H 2.129953 3.101532 1.081134 0.000000 10 H 2.127061 2.497013 1.080119 1.805124 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 1.538427 -0.477828 -0.102238 2 1 0 1.213270 -1.404424 -0.554503 3 1 0 2.595825 -0.457974 0.117247 4 6 0 0.719452 0.543217 0.152279 5 1 0 1.085358 1.470063 0.603283 6 6 0 -0.719452 0.543217 -0.152279 7 1 0 -1.085358 1.470063 -0.603283 8 6 0 -1.538427 -0.477828 0.102238 9 1 0 -1.213270 -1.404424 0.554503 10 1 0 -2.595825 -0.457974 -0.117247 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5149854 5.5943804 4.6171409 ********************************************************************** 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 -- -1.03430 -0.94201 -0.80282 -0.68312 -0.61422 Alpha occ. eigenvalues -- -0.54482 -0.53672 -0.47185 -0.43499 -0.41332 Alpha occ. eigenvalues -- -0.35900 Alpha virt. eigenvalues -- 0.01944 0.06359 0.15998 0.19575 0.21084 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23590 Alpha virt. eigenvalues -- 0.24262 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03430 -0.94201 -0.80282 -0.68312 -0.61422 1 1 C 1S 0.36781 0.47758 0.37312 -0.22775 0.04130 2 1PX -0.11686 -0.02857 0.10603 -0.12952 0.34815 3 1PY 0.10337 0.09706 -0.13104 0.29622 0.14093 4 1PZ 0.02204 0.02765 -0.01883 0.11765 0.09465 5 2 H 1S 0.14536 0.17416 0.22755 -0.26518 -0.14755 6 3 H 1S 0.12216 0.21093 0.22887 -0.17464 0.25329 7 4 C 1S 0.50840 0.32405 -0.28404 0.30964 -0.00227 8 1PX -0.05420 0.22631 0.23245 0.14596 0.29116 9 1PY -0.08924 -0.10313 -0.23131 0.13394 0.30507 10 1PZ -0.03971 -0.01370 -0.01213 0.12956 0.11792 11 5 H 1S 0.18136 0.13800 -0.19872 0.27755 0.26568 12 6 C 1S 0.50840 -0.32405 -0.28404 -0.30964 -0.00227 13 1PX 0.05420 0.22631 -0.23245 0.14596 -0.29116 14 1PY -0.08924 0.10313 -0.23131 -0.13394 0.30507 15 1PZ 0.03971 -0.01370 0.01213 0.12956 -0.11792 16 7 H 1S 0.18136 -0.13800 -0.19872 -0.27755 0.26568 17 8 C 1S 0.36781 -0.47758 0.37312 0.22775 0.04130 18 1PX 0.11686 -0.02857 -0.10603 -0.12952 -0.34815 19 1PY 0.10337 -0.09706 -0.13104 -0.29622 0.14093 20 1PZ -0.02204 0.02765 0.01883 0.11765 -0.09465 21 9 H 1S 0.14536 -0.17416 0.22755 0.26518 -0.14755 22 10 H 1S 0.12216 -0.21093 0.22887 0.17464 0.25329 6 7 8 9 10 O O O O O Eigenvalues -- -0.54482 -0.53672 -0.47185 -0.43499 -0.41332 1 1 C 1S -0.01895 -0.01252 0.01538 0.00805 0.04585 2 1PX -0.15644 0.44843 0.19217 -0.31086 -0.14289 3 1PY 0.40268 -0.07144 0.38442 -0.11575 -0.06710 4 1PZ 0.16568 0.15123 0.08610 -0.12736 0.42740 5 2 H 1S -0.27099 -0.09248 -0.31053 0.21707 -0.04654 6 3 H 1S -0.09523 0.32548 0.17138 -0.27260 -0.01835 7 4 C 1S 0.00865 -0.05360 -0.08177 -0.05076 -0.02545 8 1PX 0.31054 -0.04405 0.06035 0.40070 -0.08553 9 1PY -0.30628 0.24133 -0.20669 0.14847 -0.32683 10 1PZ -0.00017 0.24782 -0.25009 0.11118 0.38970 11 5 H 1S -0.11287 0.17838 -0.25737 0.23392 -0.14545 12 6 C 1S 0.00865 0.05360 0.08177 -0.05076 0.02545 13 1PX -0.31054 -0.04405 0.06035 -0.40070 -0.08553 14 1PY -0.30628 -0.24133 0.20669 0.14847 0.32683 15 1PZ 0.00017 0.24782 -0.25009 -0.11118 0.38970 16 7 H 1S -0.11287 -0.17838 0.25737 0.23392 0.14545 17 8 C 1S -0.01895 0.01252 -0.01538 0.00805 -0.04585 18 1PX 0.15644 0.44843 0.19217 0.31086 -0.14289 19 1PY 0.40268 0.07144 -0.38442 -0.11575 0.06710 20 1PZ -0.16568 0.15123 0.08610 0.12737 0.42740 21 9 H 1S -0.27099 0.09248 0.31053 0.21707 0.04654 22 10 H 1S -0.09523 -0.32548 -0.17138 -0.27260 0.01835 11 12 13 14 15 O V V V V Eigenvalues -- -0.35900 0.01944 0.06359 0.15998 0.19575 1 1 C 1S -0.02270 -0.02399 -0.03303 0.00371 -0.08192 2 1PX -0.07056 -0.07671 0.10637 0.13602 0.01765 3 1PY -0.23482 -0.23125 0.13213 0.00094 -0.29745 4 1PZ 0.49371 0.48053 -0.40994 0.03069 -0.09043 5 2 H 1S 0.00857 -0.00157 -0.00259 0.09532 -0.25140 6 3 H 1S 0.01038 0.00734 0.01033 -0.21663 0.08778 7 4 C 1S 0.00548 0.00902 0.00688 -0.27191 -0.03601 8 1PX -0.07225 0.08609 -0.09146 0.57612 0.04525 9 1PY -0.11068 0.16875 -0.21621 0.02104 -0.35059 10 1PZ 0.41746 -0.41343 0.49315 0.12138 -0.20129 11 5 H 1S 0.06056 0.04697 0.06011 -0.05917 0.39830 12 6 C 1S 0.00548 -0.00902 0.00688 0.27191 -0.03601 13 1PX 0.07225 0.08609 0.09146 0.57612 -0.04525 14 1PY -0.11068 -0.16875 -0.21621 -0.02104 -0.35059 15 1PZ -0.41746 -0.41343 -0.49315 0.12138 0.20129 16 7 H 1S 0.06056 -0.04697 0.06011 0.05917 0.39830 17 8 C 1S -0.02270 0.02399 -0.03303 -0.00371 -0.08192 18 1PX 0.07056 -0.07671 -0.10637 0.13602 -0.01765 19 1PY -0.23482 0.23125 0.13213 -0.00094 -0.29745 20 1PZ -0.49371 0.48053 0.40994 0.03069 0.09043 21 9 H 1S 0.00857 0.00157 -0.00259 -0.09532 -0.25140 22 10 H 1S 0.01038 -0.00734 0.01033 0.21663 0.08778 16 17 18 19 20 V V V V V Eigenvalues -- 0.21084 0.21446 0.21753 0.23287 0.23334 1 1 C 1S 0.07948 -0.19043 -0.09228 -0.17747 0.40735 2 1PX -0.07980 0.22672 0.44252 -0.37061 0.11922 3 1PY -0.18250 -0.36090 -0.12671 -0.07866 0.09188 4 1PZ -0.10780 -0.11595 0.04472 -0.10393 0.05649 5 2 H 1S -0.30247 -0.13353 0.13413 -0.08340 -0.15132 6 3 H 1S 0.04512 -0.02368 -0.34986 0.45970 -0.39274 7 4 C 1S -0.24518 0.39085 0.26636 -0.04281 -0.23190 8 1PX 0.04804 0.15177 0.17598 0.22242 -0.20502 9 1PY -0.29874 -0.22522 -0.14657 0.12027 0.03921 10 1PZ -0.07870 -0.03273 -0.04456 0.08823 -0.00861 11 5 H 1S 0.43704 -0.15051 -0.10873 -0.14943 0.18346 12 6 C 1S 0.24518 -0.39085 0.26636 0.04281 -0.23190 13 1PX 0.04804 0.15178 -0.17598 0.22242 0.20502 14 1PY 0.29874 0.22522 -0.14657 -0.12027 0.03921 15 1PZ -0.07870 -0.03273 0.04456 0.08823 0.00861 16 7 H 1S -0.43704 0.15051 -0.10873 0.14943 0.18346 17 8 C 1S -0.07948 0.19043 -0.09228 0.17747 0.40735 18 1PX -0.07980 0.22672 -0.44252 -0.37061 -0.11922 19 1PY 0.18250 0.36090 -0.12671 0.07866 0.09188 20 1PZ -0.10780 -0.11595 -0.04472 -0.10393 -0.05649 21 9 H 1S 0.30247 0.13353 0.13413 0.08340 -0.15132 22 10 H 1S -0.04512 0.02368 -0.34986 -0.45970 -0.39274 21 22 V V Eigenvalues -- 0.23590 0.24262 1 1 C 1S -0.20149 -0.37800 2 1PX 0.07839 0.06677 3 1PY 0.30194 0.14907 4 1PZ 0.14616 0.06873 5 2 H 1S 0.42496 0.40846 6 3 H 1S 0.02450 0.16869 7 4 C 1S -0.17916 -0.01338 8 1PX -0.11236 0.02092 9 1PY -0.15711 -0.28336 10 1PZ -0.10938 -0.08055 11 5 H 1S 0.27958 0.20740 12 6 C 1S -0.17916 0.01338 13 1PX 0.11236 0.02092 14 1PY -0.15711 0.28336 15 1PZ 0.10938 -0.08055 16 7 H 1S 0.27958 -0.20740 17 8 C 1S -0.20149 0.37800 18 1PX -0.07839 0.06677 19 1PY 0.30194 -0.14907 20 1PZ -0.14616 0.06873 21 9 H 1S 0.42496 -0.40846 22 10 H 1S 0.02450 -0.16869 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.03934 1.09644 3 1PY -0.05133 0.04586 1.06593 4 1PZ -0.00989 0.02897 0.02953 1.04956 5 2 H 1S 0.55356 -0.27009 -0.68629 -0.34071 0.84622 6 3 H 1S 0.55679 0.79036 0.04341 0.17569 -0.00047 7 4 C 1S 0.32541 -0.32350 0.38962 0.09262 0.00429 8 1PX 0.30039 -0.11400 0.39578 -0.05572 -0.01144 9 1PY -0.39591 0.40497 -0.19110 -0.40223 0.01451 10 1PZ -0.09595 -0.05718 -0.39961 0.79959 0.00338 11 5 H 1S -0.00798 0.00465 -0.02166 -0.01317 0.08890 12 6 C 1S -0.00453 0.01840 0.00050 0.01514 -0.01915 13 1PX -0.01081 0.02878 -0.00663 -0.00265 -0.02848 14 1PY 0.00785 0.00177 -0.01071 0.03009 0.00013 15 1PZ -0.00458 0.02116 -0.01217 -0.01012 -0.00393 16 7 H 1S 0.03270 -0.04104 0.00359 0.07035 0.00638 17 8 C 1S -0.01060 0.01277 0.01820 -0.03164 0.00229 18 1PX -0.01277 0.00769 -0.00471 0.00010 0.00957 19 1PY 0.01820 0.00471 0.04770 -0.09508 -0.00111 20 1PZ 0.03164 0.00010 0.09508 -0.13931 -0.00728 21 9 H 1S 0.00229 -0.00957 -0.00111 0.00728 0.01502 22 10 H 1S 0.00386 -0.00206 -0.00700 0.01000 -0.00279 6 7 8 9 10 6 3 H 1S 0.85116 7 4 C 1S -0.01424 1.10586 8 1PX 0.00119 0.01169 0.97876 9 1PY 0.00991 0.05837 0.02666 1.03798 10 1PZ 0.00282 0.02512 0.00894 0.03115 0.99013 11 5 H 1S -0.02233 0.56274 0.27286 0.68031 0.32761 12 6 C 1S 0.05261 0.26147 -0.46085 -0.02298 -0.10660 13 1PX 0.07809 0.46085 -0.63708 -0.02241 -0.18306 14 1PY -0.00600 -0.02298 0.02241 0.09257 0.01956 15 1PZ 0.01770 0.10660 -0.18306 -0.01956 0.18109 16 7 H 1S -0.01135 -0.02064 0.02969 0.01341 -0.01623 17 8 C 1S 0.00386 -0.00453 0.01081 0.00785 0.00458 18 1PX 0.00206 -0.01840 0.02878 -0.00177 0.02116 19 1PY -0.00700 0.00050 0.00663 -0.01071 0.01217 20 1PZ -0.01000 -0.01514 -0.00265 -0.03009 -0.01012 21 9 H 1S -0.00279 -0.01915 0.02848 0.00013 0.00393 22 10 H 1S 0.00861 0.05261 -0.07809 -0.00600 -0.01770 11 12 13 14 15 11 5 H 1S 0.85877 12 6 C 1S -0.02064 1.10586 13 1PX -0.02969 -0.01169 0.97876 14 1PY 0.01341 0.05837 -0.02666 1.03798 15 1PZ 0.01623 -0.02512 0.00894 -0.03115 0.99013 16 7 H 1S -0.00239 0.56274 -0.27286 0.68031 -0.32761 17 8 C 1S 0.03270 0.32541 -0.30039 -0.39591 0.09595 18 1PX 0.04104 0.32350 -0.11400 -0.40497 -0.05718 19 1PY 0.00359 0.38962 -0.39578 -0.19110 0.39961 20 1PZ -0.07035 -0.09262 -0.05572 0.40223 0.79959 21 9 H 1S 0.00638 0.00429 0.01144 0.01451 -0.00338 22 10 H 1S -0.01135 -0.01424 -0.00119 0.00991 -0.00282 16 17 18 19 20 16 7 H 1S 0.85877 17 8 C 1S -0.00798 1.11920 18 1PX -0.00465 -0.03934 1.09644 19 1PY -0.02166 -0.05133 -0.04586 1.06593 20 1PZ 0.01317 0.00989 0.02897 -0.02953 1.04956 21 9 H 1S 0.08890 0.55356 0.27009 -0.68629 0.34071 22 10 H 1S -0.02233 0.55679 -0.79036 0.04341 -0.17569 21 22 21 9 H 1S 0.84622 22 10 H 1S -0.00047 0.85116 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.00000 1.09644 3 1PY 0.00000 0.00000 1.06593 4 1PZ 0.00000 0.00000 0.00000 1.04956 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84622 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 0.85116 7 4 C 1S 0.00000 1.10586 8 1PX 0.00000 0.00000 0.97876 9 1PY 0.00000 0.00000 0.00000 1.03798 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.99013 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 1.10586 13 1PX 0.00000 0.00000 0.97876 14 1PY 0.00000 0.00000 0.00000 1.03798 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.99013 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 1.11920 18 1PX 0.00000 0.00000 1.09644 19 1PY 0.00000 0.00000 0.00000 1.06593 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04956 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 0.84622 22 10 H 1S 0.00000 0.85116 Gross orbital populations: 1 1 1 C 1S 1.11920 2 1PX 1.09644 3 1PY 1.06593 4 1PZ 1.04956 5 2 H 1S 0.84622 6 3 H 1S 0.85116 7 4 C 1S 1.10586 8 1PX 0.97876 9 1PY 1.03798 10 1PZ 0.99013 11 5 H 1S 0.85877 12 6 C 1S 1.10586 13 1PX 0.97876 14 1PY 1.03798 15 1PZ 0.99013 16 7 H 1S 0.85877 17 8 C 1S 1.11920 18 1PX 1.09644 19 1PY 1.06593 20 1PZ 1.04956 21 9 H 1S 0.84622 22 10 H 1S 0.85116 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331129 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.846221 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851162 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112716 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858772 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112716 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 0.858772 0.000000 0.000000 0.000000 8 C 0.000000 4.331129 0.000000 0.000000 9 H 0.000000 0.000000 0.846221 0.000000 10 H 0.000000 0.000000 0.000000 0.851162 Mulliken charges: 1 1 C -0.331129 2 H 0.153779 3 H 0.148838 4 C -0.112716 5 H 0.141228 6 C -0.112716 7 H 0.141228 8 C -0.331129 9 H 0.153779 10 H 0.148838 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028512 4 C 0.028512 6 C 0.028512 8 C -0.028512 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1428 Z= 0.0000 Tot= 0.1428 N-N= 7.061037797014D+01 E-N=-1.143412114738D+02 KE=-1.311230045782D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034304 -1.013614 2 O -0.942011 -0.919940 3 O -0.802817 -0.789238 4 O -0.683122 -0.673578 5 O -0.614224 -0.577709 6 O -0.544815 -0.475382 7 O -0.536716 -0.498303 8 O -0.471850 -0.460862 9 O -0.434986 -0.423350 10 O -0.413323 -0.383744 11 O -0.359002 -0.340430 12 V 0.019439 -0.241450 13 V 0.063592 -0.213473 14 V 0.159981 -0.164501 15 V 0.195745 -0.190145 16 V 0.210838 -0.215673 17 V 0.214464 -0.145237 18 V 0.217529 -0.160813 19 V 0.232869 -0.178395 20 V 0.233339 -0.205540 21 V 0.235899 -0.192309 22 V 0.242624 -0.195013 Total kinetic energy from orbitals=-1.311230045782D+01 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RPM6|ZDO|C4H6|DT2315|14-Dec-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gf print||Title Card Required||0,1|C,-2.4169572675,-0.4509804529,0.306117 5662|H,-1.9263992938,0.4232129313,0.7110740158|H,-1.765334141,-1.30897 29903,0.2293437683|C,-3.7003286136,-0.4727626882,-0.0551529794|H,-4.16 61723992,-1.3786855948,-0.453435102|C,-4.6087504361,0.6786712376,0.055 1515905|H,-5.5982091115,0.4364357164,0.4534339469|C,-4.2889106486,1.92 17395998,-0.3061190256|H,-3.3245590409,2.195394575,-0.7110756373|H,-4. 9717071977,2.7551378961,-0.2293449534||Version=EM64W-G09RevD.01|State= 1-A|HF=0.0464522|RMSD=5.854e-009|RMSF=1.089e-006|Dipole=-0.0440941,-0. 034788,0.0000001|PG=C01 [X(C4H6)]||@ IF YOU BELIEVE CERTAIN WORDS, YOU BELIEVE THEIR HIDDEN ARGUMENTS. WHEN YOU BELIEVE SOMETHING IS RIGHT OR WRONG, TRUE OR FALSE, YOU BELIEVE THE ASSUMPTIONS IN THE WORDS WHICH EXPRESS THE ARGUMENTS. SUCH ASSUMPTIONS ARE OFTEN FULL OF HOLES, BUT REMAIN MOST PRECIOUS TO THE CONVINCED. -- THE OPEN-ENDED PROOF FROM THE PANOPLIA PROPHETICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 3 minutes 2.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 11:34:14 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\Y3\TS\Exercise 1\Reactants\butadiene_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.4169572675,-0.4509804529,0.3061175662 H,0,-1.9263992938,0.4232129313,0.7110740158 H,0,-1.765334141,-1.3089729903,0.2293437683 C,0,-3.7003286136,-0.4727626882,-0.0551529794 H,0,-4.1661723992,-1.3786855948,-0.453435102 C,0,-4.6087504361,0.6786712376,0.0551515905 H,0,-5.5982091115,0.4364357164,0.4534339469 C,0,-4.2889106486,1.9217395998,-0.3061190256 H,0,-3.3245590409,2.195394575,-0.7110756373 H,0,-4.9717071977,2.7551378961,-0.2293449534 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0811 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0801 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3334 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0938 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.4708 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0938 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.3334 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0811 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0801 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.2777 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.4632 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.2578 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 121.4735 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 124.1493 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 114.3726 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 114.3726 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 124.1493 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 121.4735 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 123.4632 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 123.2578 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 113.2777 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -179.4537 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -0.2783 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.0985 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 179.274 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) -136.1888 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) 44.5832 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) 43.0392 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) -136.1888 calculate D2E/DX2 analytically ! ! D9 D(4,6,8,9) -0.2783 calculate D2E/DX2 analytically ! ! D10 D(4,6,8,10) 179.274 calculate D2E/DX2 analytically ! ! D11 D(7,6,8,9) -179.4537 calculate D2E/DX2 analytically ! ! D12 D(7,6,8,10) 0.0985 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 -2.416957 -0.450980 0.306118 2 1 0 -1.926399 0.423213 0.711074 3 1 0 -1.765334 -1.308973 0.229344 4 6 0 -3.700329 -0.472763 -0.055153 5 1 0 -4.166172 -1.378686 -0.453435 6 6 0 -4.608750 0.678671 0.055152 7 1 0 -5.598209 0.436436 0.453434 8 6 0 -4.288911 1.921740 -0.306119 9 1 0 -3.324559 2.195395 -0.711076 10 1 0 -4.971707 2.755138 -0.229345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081134 0.000000 3 H 1.080119 1.805124 0.000000 4 C 1.333429 2.129953 2.127061 0.000000 5 H 2.120686 3.101532 2.497012 1.093771 0.000000 6 C 2.478519 2.773175 3.473628 1.470781 2.165006 7 H 3.305990 3.680861 4.217535 2.165006 2.483507 8 C 3.083641 2.976865 4.134327 2.478519 3.305990 9 H 2.976865 2.667956 3.949198 2.773175 3.680861 10 H 4.134327 3.949198 5.196943 3.473628 4.217535 6 7 8 9 10 6 C 0.000000 7 H 1.093771 0.000000 8 C 1.333429 2.120686 0.000000 9 H 2.129953 3.101532 1.081134 0.000000 10 H 2.127061 2.497013 1.080119 1.805124 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 1.538427 -0.477828 -0.102238 2 1 0 1.213270 -1.404424 -0.554503 3 1 0 2.595825 -0.457974 0.117247 4 6 0 0.719452 0.543217 0.152279 5 1 0 1.085358 1.470063 0.603283 6 6 0 -0.719452 0.543217 -0.152279 7 1 0 -1.085358 1.470063 -0.603283 8 6 0 -1.538427 -0.477828 0.102238 9 1 0 -1.213270 -1.404424 0.554503 10 1 0 -2.595825 -0.457974 -0.117247 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5149854 5.5943804 4.6171409 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.907206143175 -0.902964072960 -0.193201169497 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 2.292747407117 -2.653976052689 -1.047858977256 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 4.905398718427 -0.865446128666 0.221564560179 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 1.359566431740 1.026531642965 0.287764895525 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 2.051028829559 2.778016537885 1.140039323281 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 -1.359566468113 1.026531719641 -0.287764822109 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 -2.051028682070 2.778016528595 -1.140039489805 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 -2.907206146175 -0.902964052989 0.193201182541 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -2.292747419067 -2.653975975611 1.047859117239 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -4.905398617733 -0.865446329459 -0.221565052401 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 70.6103779701 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:\Y3\TS\Exercise 1\Reactants\butadiene_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=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464522444255E-01 A.U. after 2 cycles NFock= 1 Conv=0.53D-09 -V/T= 1.0035 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.63D-01 Max=3.20D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.17D-02 Max=2.32D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.15D-03 Max=3.10D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=8.50D-04 Max=3.60D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.14D-05 Max=2.78D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=8.87D-06 Max=3.00D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=9.75D-07 Max=3.43D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 13 RMS=1.53D-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 32.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03430 -0.94201 -0.80282 -0.68312 -0.61422 Alpha occ. eigenvalues -- -0.54482 -0.53672 -0.47185 -0.43499 -0.41332 Alpha occ. eigenvalues -- -0.35900 Alpha virt. eigenvalues -- 0.01944 0.06359 0.15998 0.19575 0.21084 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23590 Alpha virt. eigenvalues -- 0.24262 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03430 -0.94201 -0.80282 -0.68312 -0.61422 1 1 C 1S 0.36781 0.47758 0.37312 -0.22775 0.04130 2 1PX -0.11686 -0.02857 0.10603 -0.12952 0.34815 3 1PY 0.10337 0.09706 -0.13104 0.29622 0.14093 4 1PZ 0.02204 0.02765 -0.01883 0.11765 0.09465 5 2 H 1S 0.14536 0.17416 0.22755 -0.26518 -0.14755 6 3 H 1S 0.12216 0.21093 0.22887 -0.17464 0.25329 7 4 C 1S 0.50840 0.32405 -0.28404 0.30964 -0.00227 8 1PX -0.05420 0.22631 0.23245 0.14596 0.29116 9 1PY -0.08924 -0.10313 -0.23131 0.13394 0.30507 10 1PZ -0.03971 -0.01370 -0.01213 0.12956 0.11792 11 5 H 1S 0.18136 0.13800 -0.19872 0.27755 0.26568 12 6 C 1S 0.50840 -0.32405 -0.28404 -0.30964 -0.00227 13 1PX 0.05420 0.22631 -0.23245 0.14596 -0.29116 14 1PY -0.08924 0.10313 -0.23131 -0.13394 0.30507 15 1PZ 0.03971 -0.01370 0.01213 0.12956 -0.11792 16 7 H 1S 0.18136 -0.13800 -0.19872 -0.27755 0.26568 17 8 C 1S 0.36781 -0.47758 0.37312 0.22775 0.04130 18 1PX 0.11686 -0.02857 -0.10603 -0.12952 -0.34815 19 1PY 0.10337 -0.09706 -0.13104 -0.29622 0.14093 20 1PZ -0.02204 0.02765 0.01883 0.11765 -0.09465 21 9 H 1S 0.14536 -0.17416 0.22755 0.26518 -0.14755 22 10 H 1S 0.12216 -0.21093 0.22887 0.17464 0.25329 6 7 8 9 10 O O O O O Eigenvalues -- -0.54482 -0.53672 -0.47185 -0.43499 -0.41332 1 1 C 1S -0.01895 -0.01252 0.01538 0.00805 0.04585 2 1PX -0.15644 0.44843 0.19217 -0.31086 -0.14289 3 1PY 0.40268 -0.07144 0.38442 -0.11575 -0.06710 4 1PZ 0.16568 0.15123 0.08610 -0.12736 0.42740 5 2 H 1S -0.27099 -0.09248 -0.31053 0.21707 -0.04654 6 3 H 1S -0.09523 0.32548 0.17138 -0.27260 -0.01835 7 4 C 1S 0.00865 -0.05360 -0.08177 -0.05076 -0.02545 8 1PX 0.31054 -0.04405 0.06035 0.40070 -0.08553 9 1PY -0.30628 0.24133 -0.20669 0.14847 -0.32683 10 1PZ -0.00017 0.24782 -0.25009 0.11118 0.38970 11 5 H 1S -0.11287 0.17838 -0.25737 0.23392 -0.14545 12 6 C 1S 0.00865 0.05360 0.08177 -0.05076 0.02545 13 1PX -0.31054 -0.04405 0.06035 -0.40070 -0.08553 14 1PY -0.30628 -0.24133 0.20669 0.14847 0.32683 15 1PZ 0.00017 0.24782 -0.25009 -0.11118 0.38970 16 7 H 1S -0.11287 -0.17838 0.25737 0.23392 0.14545 17 8 C 1S -0.01895 0.01252 -0.01538 0.00805 -0.04585 18 1PX 0.15644 0.44843 0.19217 0.31086 -0.14289 19 1PY 0.40268 0.07144 -0.38442 -0.11575 0.06710 20 1PZ -0.16568 0.15123 0.08610 0.12737 0.42740 21 9 H 1S -0.27099 0.09248 0.31053 0.21707 0.04654 22 10 H 1S -0.09523 -0.32548 -0.17138 -0.27260 0.01835 11 12 13 14 15 O V V V V Eigenvalues -- -0.35900 0.01944 0.06359 0.15998 0.19575 1 1 C 1S -0.02270 -0.02399 -0.03303 0.00371 -0.08192 2 1PX -0.07056 -0.07671 0.10637 0.13602 0.01765 3 1PY -0.23482 -0.23125 0.13213 0.00094 -0.29745 4 1PZ 0.49371 0.48053 -0.40994 0.03069 -0.09043 5 2 H 1S 0.00857 -0.00157 -0.00259 0.09532 -0.25140 6 3 H 1S 0.01038 0.00734 0.01033 -0.21663 0.08778 7 4 C 1S 0.00548 0.00902 0.00688 -0.27191 -0.03601 8 1PX -0.07225 0.08609 -0.09146 0.57612 0.04525 9 1PY -0.11068 0.16875 -0.21621 0.02104 -0.35059 10 1PZ 0.41746 -0.41343 0.49315 0.12138 -0.20129 11 5 H 1S 0.06056 0.04697 0.06011 -0.05917 0.39830 12 6 C 1S 0.00548 -0.00902 0.00688 0.27191 -0.03601 13 1PX 0.07225 0.08609 0.09146 0.57612 -0.04525 14 1PY -0.11068 -0.16875 -0.21621 -0.02104 -0.35059 15 1PZ -0.41746 -0.41343 -0.49315 0.12138 0.20129 16 7 H 1S 0.06056 -0.04697 0.06011 0.05917 0.39830 17 8 C 1S -0.02270 0.02399 -0.03303 -0.00371 -0.08192 18 1PX 0.07056 -0.07671 -0.10637 0.13602 -0.01765 19 1PY -0.23482 0.23125 0.13213 -0.00094 -0.29745 20 1PZ -0.49371 0.48053 0.40994 0.03069 0.09043 21 9 H 1S 0.00857 0.00157 -0.00259 -0.09532 -0.25140 22 10 H 1S 0.01038 -0.00734 0.01033 0.21663 0.08778 16 17 18 19 20 V V V V V Eigenvalues -- 0.21084 0.21446 0.21753 0.23287 0.23334 1 1 C 1S 0.07948 -0.19043 -0.09228 -0.17747 0.40735 2 1PX -0.07980 0.22672 0.44252 -0.37061 0.11922 3 1PY -0.18250 -0.36090 -0.12671 -0.07866 0.09188 4 1PZ -0.10780 -0.11595 0.04472 -0.10393 0.05649 5 2 H 1S -0.30247 -0.13353 0.13413 -0.08340 -0.15132 6 3 H 1S 0.04512 -0.02368 -0.34986 0.45970 -0.39274 7 4 C 1S -0.24518 0.39085 0.26636 -0.04281 -0.23190 8 1PX 0.04804 0.15177 0.17598 0.22242 -0.20502 9 1PY -0.29874 -0.22522 -0.14657 0.12027 0.03921 10 1PZ -0.07870 -0.03273 -0.04456 0.08823 -0.00861 11 5 H 1S 0.43704 -0.15051 -0.10873 -0.14943 0.18346 12 6 C 1S 0.24518 -0.39085 0.26636 0.04281 -0.23190 13 1PX 0.04804 0.15178 -0.17598 0.22242 0.20502 14 1PY 0.29874 0.22522 -0.14657 -0.12027 0.03921 15 1PZ -0.07870 -0.03273 0.04456 0.08823 0.00861 16 7 H 1S -0.43704 0.15051 -0.10873 0.14943 0.18346 17 8 C 1S -0.07948 0.19043 -0.09228 0.17747 0.40735 18 1PX -0.07980 0.22672 -0.44252 -0.37061 -0.11922 19 1PY 0.18250 0.36090 -0.12671 0.07866 0.09188 20 1PZ -0.10780 -0.11595 -0.04472 -0.10393 -0.05649 21 9 H 1S 0.30247 0.13353 0.13413 0.08340 -0.15132 22 10 H 1S -0.04512 0.02368 -0.34986 -0.45970 -0.39274 21 22 V V Eigenvalues -- 0.23590 0.24262 1 1 C 1S -0.20149 -0.37800 2 1PX 0.07839 0.06677 3 1PY 0.30194 0.14907 4 1PZ 0.14616 0.06873 5 2 H 1S 0.42496 0.40846 6 3 H 1S 0.02450 0.16869 7 4 C 1S -0.17916 -0.01338 8 1PX -0.11236 0.02092 9 1PY -0.15711 -0.28336 10 1PZ -0.10938 -0.08055 11 5 H 1S 0.27958 0.20740 12 6 C 1S -0.17916 0.01338 13 1PX 0.11236 0.02092 14 1PY -0.15711 0.28336 15 1PZ 0.10938 -0.08055 16 7 H 1S 0.27958 -0.20740 17 8 C 1S -0.20149 0.37800 18 1PX -0.07839 0.06677 19 1PY 0.30194 -0.14907 20 1PZ -0.14616 0.06873 21 9 H 1S 0.42496 -0.40846 22 10 H 1S 0.02450 -0.16869 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.03934 1.09644 3 1PY -0.05133 0.04586 1.06593 4 1PZ -0.00989 0.02897 0.02953 1.04956 5 2 H 1S 0.55356 -0.27009 -0.68629 -0.34071 0.84622 6 3 H 1S 0.55679 0.79036 0.04341 0.17569 -0.00047 7 4 C 1S 0.32541 -0.32350 0.38962 0.09262 0.00429 8 1PX 0.30039 -0.11400 0.39578 -0.05572 -0.01144 9 1PY -0.39591 0.40497 -0.19110 -0.40223 0.01451 10 1PZ -0.09595 -0.05718 -0.39961 0.79959 0.00338 11 5 H 1S -0.00798 0.00465 -0.02166 -0.01317 0.08890 12 6 C 1S -0.00453 0.01840 0.00050 0.01514 -0.01915 13 1PX -0.01081 0.02878 -0.00663 -0.00265 -0.02848 14 1PY 0.00785 0.00177 -0.01071 0.03009 0.00013 15 1PZ -0.00458 0.02116 -0.01217 -0.01012 -0.00393 16 7 H 1S 0.03270 -0.04104 0.00359 0.07035 0.00638 17 8 C 1S -0.01060 0.01277 0.01820 -0.03164 0.00229 18 1PX -0.01277 0.00769 -0.00471 0.00010 0.00957 19 1PY 0.01820 0.00471 0.04770 -0.09508 -0.00111 20 1PZ 0.03164 0.00010 0.09508 -0.13931 -0.00728 21 9 H 1S 0.00229 -0.00957 -0.00111 0.00728 0.01502 22 10 H 1S 0.00386 -0.00206 -0.00700 0.01000 -0.00279 6 7 8 9 10 6 3 H 1S 0.85116 7 4 C 1S -0.01424 1.10586 8 1PX 0.00119 0.01169 0.97876 9 1PY 0.00991 0.05837 0.02666 1.03798 10 1PZ 0.00282 0.02512 0.00894 0.03115 0.99013 11 5 H 1S -0.02233 0.56274 0.27286 0.68031 0.32761 12 6 C 1S 0.05261 0.26147 -0.46085 -0.02298 -0.10660 13 1PX 0.07809 0.46085 -0.63708 -0.02241 -0.18306 14 1PY -0.00600 -0.02298 0.02241 0.09257 0.01956 15 1PZ 0.01770 0.10660 -0.18306 -0.01956 0.18109 16 7 H 1S -0.01135 -0.02064 0.02969 0.01341 -0.01623 17 8 C 1S 0.00386 -0.00453 0.01081 0.00785 0.00458 18 1PX 0.00206 -0.01840 0.02878 -0.00177 0.02116 19 1PY -0.00700 0.00050 0.00663 -0.01071 0.01217 20 1PZ -0.01000 -0.01514 -0.00265 -0.03009 -0.01012 21 9 H 1S -0.00279 -0.01915 0.02848 0.00013 0.00393 22 10 H 1S 0.00861 0.05261 -0.07809 -0.00600 -0.01770 11 12 13 14 15 11 5 H 1S 0.85877 12 6 C 1S -0.02064 1.10586 13 1PX -0.02969 -0.01169 0.97876 14 1PY 0.01341 0.05837 -0.02666 1.03798 15 1PZ 0.01623 -0.02512 0.00894 -0.03115 0.99013 16 7 H 1S -0.00239 0.56274 -0.27286 0.68031 -0.32761 17 8 C 1S 0.03270 0.32541 -0.30039 -0.39591 0.09595 18 1PX 0.04104 0.32350 -0.11400 -0.40497 -0.05718 19 1PY 0.00359 0.38962 -0.39578 -0.19110 0.39961 20 1PZ -0.07035 -0.09262 -0.05572 0.40223 0.79959 21 9 H 1S 0.00638 0.00429 0.01144 0.01451 -0.00338 22 10 H 1S -0.01135 -0.01424 -0.00119 0.00991 -0.00282 16 17 18 19 20 16 7 H 1S 0.85877 17 8 C 1S -0.00798 1.11920 18 1PX -0.00465 -0.03934 1.09644 19 1PY -0.02166 -0.05133 -0.04586 1.06593 20 1PZ 0.01317 0.00989 0.02897 -0.02953 1.04956 21 9 H 1S 0.08890 0.55356 0.27009 -0.68629 0.34071 22 10 H 1S -0.02233 0.55679 -0.79036 0.04341 -0.17569 21 22 21 9 H 1S 0.84622 22 10 H 1S -0.00047 0.85116 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.00000 1.09644 3 1PY 0.00000 0.00000 1.06593 4 1PZ 0.00000 0.00000 0.00000 1.04956 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84622 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 0.85116 7 4 C 1S 0.00000 1.10586 8 1PX 0.00000 0.00000 0.97876 9 1PY 0.00000 0.00000 0.00000 1.03798 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.99013 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 1.10586 13 1PX 0.00000 0.00000 0.97876 14 1PY 0.00000 0.00000 0.00000 1.03798 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.99013 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 1.11920 18 1PX 0.00000 0.00000 1.09644 19 1PY 0.00000 0.00000 0.00000 1.06593 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04956 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 0.84622 22 10 H 1S 0.00000 0.85116 Gross orbital populations: 1 1 1 C 1S 1.11920 2 1PX 1.09644 3 1PY 1.06593 4 1PZ 1.04956 5 2 H 1S 0.84622 6 3 H 1S 0.85116 7 4 C 1S 1.10586 8 1PX 0.97876 9 1PY 1.03798 10 1PZ 0.99013 11 5 H 1S 0.85877 12 6 C 1S 1.10586 13 1PX 0.97876 14 1PY 1.03798 15 1PZ 0.99013 16 7 H 1S 0.85877 17 8 C 1S 1.11920 18 1PX 1.09644 19 1PY 1.06593 20 1PZ 1.04956 21 9 H 1S 0.84622 22 10 H 1S 0.85116 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331129 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.846221 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851162 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112716 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858772 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112716 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 0.858772 0.000000 0.000000 0.000000 8 C 0.000000 4.331129 0.000000 0.000000 9 H 0.000000 0.000000 0.846221 0.000000 10 H 0.000000 0.000000 0.000000 0.851162 Mulliken charges: 1 1 C -0.331129 2 H 0.153779 3 H 0.148838 4 C -0.112716 5 H 0.141228 6 C -0.112716 7 H 0.141228 8 C -0.331129 9 H 0.153779 10 H 0.148838 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028512 4 C 0.028512 6 C 0.028512 8 C -0.028512 APT charges: 1 1 C -0.427447 2 H 0.168153 3 H 0.195531 4 C -0.085373 5 H 0.149127 6 C -0.085373 7 H 0.149127 8 C -0.427447 9 H 0.168153 10 H 0.195531 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063763 4 C 0.063754 6 C 0.063754 8 C -0.063763 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1428 Z= 0.0000 Tot= 0.1428 N-N= 7.061037797014D+01 E-N=-1.143412114741D+02 KE=-1.311230045773D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034304 -1.013614 2 O -0.942011 -0.919940 3 O -0.802817 -0.789238 4 O -0.683122 -0.673578 5 O -0.614224 -0.577709 6 O -0.544815 -0.475382 7 O -0.536716 -0.498303 8 O -0.471850 -0.460862 9 O -0.434986 -0.423350 10 O -0.413323 -0.383744 11 O -0.359002 -0.340430 12 V 0.019439 -0.241450 13 V 0.063592 -0.213473 14 V 0.159981 -0.164501 15 V 0.195745 -0.190145 16 V 0.210838 -0.215673 17 V 0.214464 -0.145237 18 V 0.217529 -0.160813 19 V 0.232869 -0.178395 20 V 0.233339 -0.205540 21 V 0.235899 -0.192309 22 V 0.242624 -0.195013 Total kinetic energy from orbitals=-1.311230045773D+01 Exact polarizability: 50.206 0.000 36.604 -3.204 0.000 11.227 Approx polarizability: 30.369 0.000 29.168 -1.595 0.000 7.188 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.2033 -0.4340 -0.1488 0.5075 1.3816 2.7540 Low frequencies --- 77.8968 281.9601 431.3375 Diagonal vibrational polarizability: 1.8277727 2.9970026 5.6197961 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 -- 77.8968 281.9601 431.3375 Red. masses -- 1.6802 2.2351 1.3833 Frc consts -- 0.0060 0.1047 0.1516 IR Inten -- 0.1995 0.7314 7.4246 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 -0.17 -0.18 0.39 0.38 -0.11 0.22 0.27 0.07 -0.29 3 1 -0.04 -0.05 -0.07 0.22 0.35 -0.07 -0.04 -0.02 0.49 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 0.17 -0.18 -0.39 -0.38 -0.11 -0.22 0.27 -0.07 -0.29 10 1 0.04 -0.05 0.07 -0.22 0.35 0.07 -0.04 0.02 0.49 4 5 6 A A A Frequencies -- 601.6973 675.2051 915.3985 Red. masses -- 1.7109 1.3262 1.5077 Frc consts -- 0.3649 0.3562 0.7444 IR Inten -- 1.8405 0.5699 5.0022 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.02 -0.02 0.02 0.00 0.12 0.01 0.03 2 1 -0.27 0.24 -0.28 -0.15 -0.12 0.36 -0.36 0.16 -0.02 3 1 -0.11 -0.38 0.29 0.08 0.17 -0.52 0.14 -0.52 -0.16 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 0.00 -0.12 0.01 -0.03 9 1 -0.27 -0.24 -0.28 0.15 -0.12 -0.36 0.36 0.16 0.02 10 1 -0.11 0.38 0.29 -0.08 0.17 0.52 -0.14 -0.52 0.16 7 8 9 A A A Frequencies -- 935.3415 972.9727 1038.6888 Red. masses -- 1.1660 1.3854 1.5463 Frc consts -- 0.6010 0.7727 0.9829 IR Inten -- 28.9875 4.7906 38.7351 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 0.15 0.05 -0.22 0.00 -0.10 0.20 0.34 -0.20 0.09 3 1 -0.06 0.03 0.23 0.03 0.02 -0.08 -0.12 0.42 0.20 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 0.15 -0.05 -0.22 0.00 -0.10 -0.20 0.34 0.20 0.09 10 1 -0.06 -0.03 0.23 -0.03 0.02 0.08 -0.12 -0.42 0.20 10 11 12 A A A Frequencies -- 1045.1649 1046.8613 1136.8684 Red. masses -- 1.3422 1.3380 1.6114 Frc consts -- 0.8638 0.8639 1.2270 IR Inten -- 18.0976 134.8192 0.0671 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 0.19 -0.46 -0.13 -0.18 0.46 0.27 -0.12 0.00 3 1 0.09 0.18 -0.43 -0.08 -0.21 0.42 0.04 0.04 -0.01 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 0.19 0.46 -0.13 0.18 0.46 -0.27 -0.12 0.00 10 1 -0.09 0.18 0.43 -0.08 0.21 0.42 -0.04 0.04 0.01 13 14 15 A A A Frequencies -- 1259.3653 1285.9638 1328.6405 Red. masses -- 1.1426 1.3860 1.0874 Frc consts -- 1.0677 1.3504 1.1309 IR Inten -- 0.3135 0.2113 10.9217 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 -0.19 0.12 0.01 0.33 -0.16 -0.02 0.46 -0.15 0.04 3 1 0.00 0.05 0.02 0.01 -0.08 -0.03 0.03 -0.46 -0.18 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 -0.19 -0.12 0.01 -0.33 -0.16 0.02 0.46 0.15 0.04 10 1 0.00 -0.05 0.02 -0.01 -0.08 0.03 0.03 0.46 -0.18 16 17 18 A A A Frequencies -- 1350.5183 1778.4162 1789.4619 Red. masses -- 1.2726 8.4042 9.0935 Frc consts -- 1.3675 15.6608 17.1564 IR Inten -- 24.4792 2.3353 0.9386 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 0.42 -0.12 0.04 0.11 0.16 0.10 -0.11 -0.18 -0.08 3 1 0.02 -0.49 -0.20 -0.20 -0.03 -0.08 0.19 -0.01 0.02 4 6 -0.08 0.00 -0.02 0.27 -0.33 -0.07 -0.37 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 0.37 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 -0.42 -0.12 -0.04 0.11 -0.16 0.10 0.11 -0.18 0.08 10 1 -0.02 -0.49 0.20 -0.20 0.03 -0.08 -0.19 -0.01 -0.02 19 20 21 A A A Frequencies -- 2721.5643 2723.6020 2746.5507 Red. masses -- 1.0803 1.0833 1.0829 Frc consts -- 4.7144 4.7345 4.8128 IR Inten -- 34.3546 0.0492 73.6643 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 -0.11 -0.38 -0.18 0.11 0.39 0.18 -0.05 -0.21 -0.10 3 1 -0.39 0.02 -0.07 0.42 -0.02 0.08 -0.29 0.01 -0.05 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 -0.11 0.38 -0.18 -0.11 0.39 -0.18 -0.05 0.21 -0.10 10 1 -0.39 -0.02 -0.07 -0.42 -0.02 -0.08 -0.29 -0.01 -0.05 22 23 24 A A A Frequencies -- 2752.6156 2784.5663 2790.6016 Red. masses -- 1.0854 1.0550 1.0544 Frc consts -- 4.8452 4.8196 4.8380 IR Inten -- 128.3392 140.9138 74.7500 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 0.05 0.20 0.09 0.15 0.42 0.21 -0.15 -0.43 -0.21 3 1 0.24 -0.01 0.05 -0.49 -0.01 -0.10 0.49 0.01 0.10 4 6 -0.01 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.20 0.53 0.26 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 0.53 -0.26 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 -0.05 0.20 -0.09 0.15 -0.42 0.21 0.15 -0.43 0.21 10 1 -0.24 -0.01 -0.05 -0.49 0.01 -0.10 -0.49 0.01 -0.10 ------------------- - 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 -- 83.88299 322.59894 390.87852 X 0.99998 0.00000 0.00661 Y 0.00000 1.00000 0.00000 Z -0.00661 0.00000 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03256 0.26849 0.22159 Rotational constants (GHZ): 21.51499 5.59438 4.61714 Zero-point vibrational energy 206183.9 (Joules/Mol) 49.27914 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 112.08 405.68 620.60 865.71 971.47 (Kelvin) 1317.05 1345.75 1399.89 1494.44 1503.76 1506.20 1635.70 1811.94 1850.21 1911.61 1943.09 2558.74 2574.63 3915.72 3918.65 3951.67 3960.39 4006.36 4015.05 Zero-point correction= 0.078531 (Hartree/Particle) Thermal correction to Energy= 0.083448 Thermal correction to Enthalpy= 0.084392 Thermal correction to Gibbs Free Energy= 0.051313 Sum of electronic and zero-point Energies= 0.124984 Sum of electronic and thermal Energies= 0.129900 Sum of electronic and thermal Enthalpies= 0.130845 Sum of electronic and thermal Free Energies= 0.097765 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.365 16.168 69.621 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.874 Vibrational 50.587 10.206 7.864 Vibration 1 0.599 1.964 3.943 Vibration 2 0.681 1.707 1.522 Vibration 3 0.792 1.402 0.854 Vibration 4 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.249841D-23 -23.602336 -54.346387 Total V=0 0.330735D+13 12.519480 28.827169 Vib (Bot) 0.434526D-35 -35.361984 -81.423977 Vib (Bot) 1 0.264465D+01 0.422368 0.972539 Vib (Bot) 2 0.681169D+00 -0.166745 -0.383945 Vib (Bot) 3 0.403528D+00 -0.394126 -0.907509 Vib (Bot) 4 0.247731D+00 -0.606020 -1.395412 Vib (V=0) 0.575218D+01 0.759833 1.749579 Vib (V=0) 1 0.319150D+01 0.503995 1.160491 Vib (V=0) 2 0.134498D+01 0.128716 0.296379 Vib (V=0) 3 0.114252D+01 0.057865 0.133238 Vib (V=0) 4 0.105801D+01 0.024488 0.056386 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368159D+05 4.566036 10.513686 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000293 0.000000116 -0.000000543 2 1 -0.000000479 0.000001363 0.000000808 3 1 -0.000000155 0.000000237 -0.000000092 4 6 0.000001621 -0.000002509 -0.000001435 5 1 -0.000001461 0.000001015 0.000000685 6 6 -0.000002036 0.000002171 0.000001434 7 1 0.000000638 -0.000001656 -0.000000688 8 6 0.000000177 0.000000255 0.000000558 9 1 0.000001212 -0.000000785 -0.000000810 10 1 0.000000191 -0.000000207 0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002509 RMS 0.000001090 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003315 RMS 0.000001255 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 0.04743 0.08558 0.08610 0.10479 Eigenvalues --- 0.10540 0.10952 0.11245 0.13355 0.14013 Eigenvalues --- 0.26893 0.26927 0.27510 0.27646 0.28096 Eigenvalues --- 0.28164 0.42687 0.77718 0.78881 Angle between quadratic step and forces= 76.91 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008731 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04305 0.00000 0.00000 0.00001 0.00001 2.04305 R2 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 R3 2.51982 0.00000 0.00000 0.00000 0.00000 2.51982 R4 2.06693 0.00000 0.00000 -0.00001 -0.00001 2.06692 R5 2.77937 0.00000 0.00000 0.00001 0.00001 2.77938 R6 2.06693 0.00000 0.00000 -0.00001 -0.00001 2.06692 R7 2.51982 0.00000 0.00000 0.00000 0.00000 2.51982 R8 2.04305 0.00000 0.00000 0.00001 0.00001 2.04305 R9 2.04113 0.00000 0.00000 0.00000 0.00000 2.04113 A1 1.97707 0.00000 0.00000 0.00001 0.00001 1.97708 A2 2.15484 0.00000 0.00000 -0.00001 -0.00001 2.15483 A3 2.15125 0.00000 0.00000 0.00001 0.00001 2.15126 A4 2.12011 0.00000 0.00000 0.00002 0.00002 2.12013 A5 2.16681 0.00000 0.00000 -0.00002 -0.00002 2.16680 A6 1.99618 0.00000 0.00000 0.00000 0.00000 1.99617 A7 1.99618 0.00000 0.00000 0.00000 0.00000 1.99617 A8 2.16681 0.00000 0.00000 -0.00002 -0.00002 2.16680 A9 2.12011 0.00000 0.00000 0.00002 0.00002 2.12013 A10 2.15484 0.00000 0.00000 -0.00001 -0.00001 2.15483 A11 2.15125 0.00000 0.00000 0.00001 0.00001 2.15126 A12 1.97707 0.00000 0.00000 0.00001 0.00001 1.97708 D1 -3.13206 0.00000 0.00000 0.00003 0.00003 -3.13203 D2 -0.00486 0.00000 0.00000 0.00002 0.00002 -0.00484 D3 0.00172 0.00000 0.00000 0.00002 0.00002 0.00174 D4 3.12892 0.00000 0.00000 0.00001 0.00001 3.12893 D5 -2.37694 0.00000 0.00000 -0.00015 -0.00015 -2.37710 D6 0.77812 0.00000 0.00000 -0.00015 -0.00015 0.77798 D7 0.75118 0.00000 0.00000 -0.00016 -0.00016 0.75101 D8 -2.37694 0.00000 0.00000 -0.00015 -0.00015 -2.37710 D9 -0.00486 0.00000 0.00000 0.00002 0.00002 -0.00484 D10 3.12892 0.00000 0.00000 0.00001 0.00001 3.12893 D11 -3.13206 0.00000 0.00000 0.00003 0.00003 -3.13203 D12 0.00172 0.00000 0.00000 0.00002 0.00002 0.00174 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000188 0.001800 YES RMS Displacement 0.000087 0.001200 YES Predicted change in Energy=-2.584723D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0811 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0801 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3334 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0938 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4708 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0938 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3334 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0811 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0801 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.2777 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.4632 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.2578 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.4735 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.1493 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3726 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.3726 -DE/DX = 0.0 ! ! A8 A(4,6,8) 124.1493 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.4735 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.4632 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.2578 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.2777 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.4537 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.2783 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0985 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.274 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -136.1888 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 44.5832 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 43.0392 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -136.1888 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) -0.2783 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 179.274 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) -179.4537 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.0985 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-276|Freq|RPM6|ZDO|C4H6|DT2315|14-Dec-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-2.4169572675,-0.4509804529,0.3061175662|H,-1.92 63992938,0.4232129313,0.7110740158|H,-1.765334141,-1.3089729903,0.2293 437683|C,-3.7003286136,-0.4727626882,-0.0551529794|H,-4.1661723992,-1. 3786855948,-0.453435102|C,-4.6087504361,0.6786712376,0.0551515905|H,-5 .5982091115,0.4364357164,0.4534339469|C,-4.2889106486,1.9217395998,-0. 3061190256|H,-3.3245590409,2.195394575,-0.7110756373|H,-4.9717071977,2 .7551378961,-0.2293449534||Version=EM64W-G09RevD.01|State=1-A|HF=0.046 4522|RMSD=5.315e-010|RMSF=1.090e-006|ZeroPoint=0.0785313|Thermal=0.083 4482|Dipole=-0.0440941,-0.034788,0.0000001|DipoleDeriv=-0.4385215,0.10 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HAS SCIENTIFIC BASIS, BUT NOT EXPERIMENTALLY PROVEN. FACT: A THEORY WHICH HAS BEEN PROVEN BY ENOUGH MONEY TO PAY FOR THE EXPERIMENTS. -- THE WIZARD OF ID 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 Thu Dec 14 11:34:46 2017.