Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6708. 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 25-Feb-2018 ****************************************** %chk=H:\2017-2018 labs\computational\excercise 1\Reactants\butandiene MO.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity gfprint integral=grid=ultrafi ne pop=full ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.21017 -1.44989 0.51794 H 0.10021 -1.01174 1.4617 H 0.0449 -2.49807 0.42847 C -1.14479 -0.87163 -0.28716 H -1.64402 -1.44812 -1.06575 C -1.34206 0.54863 -0.29256 C -0.60756 1.36591 0.50973 H -0.17562 1.0364 1.44866 H -0.63617 2.44221 0.40621 H -1.97932 0.96057 -1.0752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0858 estimate D2E/DX2 ! ! R2 R(1,3) 1.0825 estimate D2E/DX2 ! ! R3 R(1,4) 1.3624 estimate D2E/DX2 ! ! R4 R(4,5) 1.0899 estimate D2E/DX2 ! ! R5 R(4,6) 1.4339 estimate D2E/DX2 ! ! R6 R(6,7) 1.3606 estimate D2E/DX2 ! ! R7 R(6,10) 1.0901 estimate D2E/DX2 ! ! R8 R(7,8) 1.0848 estimate D2E/DX2 ! ! R9 R(7,9) 1.0816 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.2799 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.5788 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.5883 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.7908 estimate D2E/DX2 ! ! A5 A(1,4,6) 121.1325 estimate D2E/DX2 ! ! A6 A(5,4,6) 117.272 estimate D2E/DX2 ! ! A7 A(4,6,7) 121.2307 estimate D2E/DX2 ! ! A8 A(4,6,10) 117.2209 estimate D2E/DX2 ! ! A9 A(7,6,10) 120.7945 estimate D2E/DX2 ! ! A10 A(6,7,8) 122.8809 estimate D2E/DX2 ! ! A11 A(6,7,9) 121.8038 estimate D2E/DX2 ! ! A12 A(8,7,9) 113.305 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -162.3209 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 28.2329 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -1.6656 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -171.1117 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -0.2999 estimate D2E/DX2 ! ! D6 D(1,4,6,10) 169.8283 estimate D2E/DX2 ! ! D7 D(5,4,6,7) -170.1037 estimate D2E/DX2 ! ! D8 D(5,4,6,10) 0.0244 estimate D2E/DX2 ! ! D9 D(4,6,7,8) -26.9021 estimate D2E/DX2 ! ! D10 D(4,6,7,9) 170.313 estimate D2E/DX2 ! ! D11 D(10,6,7,8) 163.321 estimate D2E/DX2 ! ! D12 D(10,6,7,9) 0.5361 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.210171 -1.449890 0.517941 2 1 0 0.100212 -1.011738 1.461696 3 1 0 0.044901 -2.498069 0.428471 4 6 0 -1.144785 -0.871628 -0.287155 5 1 0 -1.644019 -1.448117 -1.065748 6 6 0 -1.342059 0.548631 -0.292555 7 6 0 -0.607556 1.365908 0.509733 8 1 0 -0.175620 1.036403 1.448655 9 1 0 -0.636166 2.442212 0.406213 10 1 0 -1.979324 0.960570 -1.075203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085812 0.000000 3 H 1.082472 1.811020 0.000000 4 C 1.362377 2.151308 2.138407 0.000000 5 H 2.136351 3.101732 2.487477 1.089854 0.000000 6 C 2.435603 2.755412 3.424313 1.433904 2.162408 7 C 2.843712 2.657136 3.919518 2.435203 3.387497 8 H 2.655009 2.066672 3.685363 2.755522 3.827696 9 H 3.916939 3.685928 4.987056 3.423593 4.279848 10 H 3.387968 3.827574 4.280269 2.162042 2.431932 6 7 8 9 10 6 C 0.000000 7 C 1.360552 0.000000 8 H 2.151816 1.084766 0.000000 9 H 2.138273 1.081649 1.809720 0.000000 10 H 1.090109 2.134963 3.103056 2.488761 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 -1.421718 -0.542340 -0.058308 2 1 0 -1.034205 -1.495885 0.287487 3 1 0 -2.494764 -0.542948 -0.200848 4 6 0 -0.716766 0.618496 0.049260 5 1 0 -1.215775 1.583909 -0.032892 6 6 0 0.717138 0.617861 0.048397 7 6 0 1.421991 -0.541389 -0.053700 8 1 0 1.032435 -1.498491 0.276329 9 1 0 2.492282 -0.545891 -0.209970 10 1 0 1.216156 1.583537 -0.034001 --------------------------------------------------------------------- Rotational constants (GHZ): 18.8895881 6.4067947 4.8169851 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.686657682086 -1.024874590757 -0.110187094832 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 -1.954365016693 -2.826813352359 0.543271222148 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 -4.714420825688 -1.026022103073 -0.379548643226 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 -1.354490898689 1.168788239113 0.093088147910 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 -2.297482064813 2.993154058408 -0.062156071936 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 1.355194955075 1.167588952601 0.091457135817 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 C7 Shell 7 SP 6 bf 16 - 19 2.687172719862 -1.023077181616 -0.101477575606 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 H8 Shell 8 S 6 bf 20 - 20 1.951019855017 -2.831737896769 0.522186837348 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 H9 Shell 9 S 6 bf 21 - 21 4.709731153588 -1.031585193774 -0.396785360345 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 2.298202333608 2.992451971521 -0.064251663720 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 71.0364781416 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) = 0.601317811130E-01 A.U. after 13 cycles NFock= 12 Conv=0.82D-08 -V/T= 1.0046 ********************************************************************** 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 -- -1.03949 -0.92448 -0.81177 -0.67306 -0.62127 Alpha occ. eigenvalues -- -0.55014 -0.51009 -0.45772 -0.45333 -0.42822 Alpha occ. eigenvalues -- -0.33996 Alpha virt. eigenvalues -- 0.00413 0.06906 0.16935 0.18863 0.21198 Alpha virt. eigenvalues -- 0.21234 0.21555 0.22789 0.23300 0.23325 Alpha virt. eigenvalues -- 0.24401 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03949 -0.92448 -0.81177 -0.67306 -0.62127 1 1 C 1S 0.36126 0.47428 0.37292 0.24252 0.06364 2 1PX 0.10780 -0.00117 -0.07862 -0.12183 -0.35980 3 1PY 0.11057 0.10757 -0.13910 -0.31618 0.10903 4 1PZ 0.02047 0.01914 0.02148 0.01418 -0.07100 5 2 H 1S 0.15161 0.16656 0.24264 0.25056 -0.13165 6 3 H 1S 0.11846 0.21964 0.21676 0.19649 0.26700 7 4 C 1S 0.50820 0.32447 -0.28667 -0.31068 0.00028 8 1PX 0.08150 -0.22108 -0.21013 0.17662 -0.31547 9 1PY -0.09857 -0.10739 -0.24945 -0.14217 0.29358 10 1PZ -0.01305 -0.01387 0.00146 0.01525 -0.04660 11 5 H 1S 0.17619 0.15116 -0.20034 -0.27681 0.26824 12 6 C 1S 0.51004 -0.32078 -0.28835 0.30975 0.00007 13 1PX -0.08032 -0.22251 0.20894 0.17850 0.31574 14 1PY -0.09926 0.10791 -0.24955 0.13996 0.29381 15 1PZ -0.01272 0.01356 0.00129 -0.01435 -0.04718 16 7 C 1S 0.36406 -0.47370 0.37196 -0.24134 0.06348 17 1PX -0.10830 -0.00163 0.07872 -0.12168 0.36114 18 1PY 0.11112 -0.10655 -0.14106 0.31867 0.10955 19 1PZ 0.01903 -0.01687 0.01909 -0.01151 -0.07214 20 8 H 1S 0.15242 -0.16611 0.24288 -0.25128 -0.13250 21 9 H 1S 0.11951 -0.21956 0.21666 -0.19656 0.26772 22 10 H 1S 0.17687 -0.14942 -0.20139 0.27547 0.26830 6 7 8 9 10 O O O O O Eigenvalues -- -0.55014 -0.51009 -0.45772 -0.45333 -0.42822 1 1 C 1S -0.00931 0.05335 0.03500 -0.01525 -0.02700 2 1PX 0.08339 0.48075 -0.11863 0.23959 -0.24035 3 1PY 0.44917 0.00926 0.39091 0.00163 0.11527 4 1PZ -0.06525 0.11724 -0.14750 0.28105 0.30251 5 2 H 1S -0.29151 0.15274 -0.30101 0.14354 -0.11840 6 3 H 1S -0.06304 -0.33380 0.12755 -0.23363 0.14692 7 4 C 1S 0.01219 0.05274 -0.07202 -0.02093 0.05031 8 1PX -0.26177 0.01312 0.02876 -0.40848 0.16119 9 1PY -0.33141 -0.29315 -0.35142 0.06889 -0.07922 10 1PZ -0.06866 0.02487 -0.06547 0.24374 0.49973 11 5 H 1S -0.11768 -0.16883 -0.30730 0.17948 -0.12839 12 6 C 1S 0.01049 -0.05234 0.07319 -0.01499 0.04959 13 1PX 0.26056 0.01116 -0.00957 0.40939 -0.16116 14 1PY -0.33498 0.28999 0.34311 0.10733 -0.07161 15 1PZ -0.06706 -0.02969 0.03137 0.24964 0.50225 16 7 C 1S -0.00823 -0.05358 -0.03252 -0.01699 -0.02438 17 1PX -0.08452 0.48030 -0.09757 -0.24590 0.24167 18 1PY 0.44926 -0.00708 -0.38917 -0.03908 0.10799 19 1PZ -0.06236 -0.12134 0.11200 0.29532 0.30638 20 8 H 1S -0.29064 -0.15473 0.28543 0.17218 -0.11496 21 9 H 1S -0.06393 0.33408 -0.10521 -0.24304 0.14616 22 10 H 1S -0.12133 0.16648 0.28940 0.21131 -0.12316 11 12 13 14 15 O V V V V Eigenvalues -- -0.33996 0.00413 0.06906 0.16935 0.18863 1 1 C 1S -0.05173 -0.04775 -0.02862 0.01975 0.11872 2 1PX -0.15316 -0.11790 -0.08012 0.16489 0.05716 3 1PY 0.10036 0.07405 0.07496 0.06044 0.35570 4 1PZ 0.53898 0.54402 0.39570 0.06743 -0.04115 5 2 H 1S -0.02530 0.03498 0.04699 -0.07695 0.22298 6 3 H 1S 0.03731 0.00690 -0.01124 0.21818 -0.05711 7 4 C 1S 0.00032 -0.00340 -0.05220 0.22636 -0.02644 8 1PX -0.03814 0.05106 0.00096 0.59419 0.02731 9 1PY -0.03224 -0.01009 -0.00300 0.03777 0.41665 10 1PZ 0.41095 -0.42544 -0.56758 0.00128 0.01389 11 5 H 1S -0.04688 -0.02509 0.00904 0.07217 -0.35892 12 6 C 1S 0.00094 -0.00282 0.05113 -0.22691 -0.02117 13 1PX -0.03639 -0.05107 0.00108 0.59355 -0.03134 14 1PY 0.03008 -0.01031 0.00430 -0.03480 0.41455 15 1PZ -0.40891 -0.42121 0.57061 -0.00104 0.01086 16 7 C 1S 0.04619 -0.04225 0.02501 -0.01929 0.11713 17 1PX -0.15388 0.11901 -0.08269 0.16389 -0.05702 18 1PY -0.09744 0.07093 -0.07227 -0.05718 0.35230 19 1PZ -0.53739 0.54219 -0.40013 -0.06865 -0.03920 20 8 H 1S 0.02597 0.03202 -0.04447 0.07922 0.22093 21 9 H 1S -0.03634 0.00456 0.01354 -0.21841 -0.05480 22 10 H 1S 0.04642 -0.02512 -0.00912 -0.07460 -0.35992 16 17 18 19 20 V V V V V Eigenvalues -- 0.21198 0.21234 0.21555 0.22789 0.23300 1 1 C 1S 0.24951 0.14817 -0.00450 0.40099 0.15038 2 1PX 0.43765 0.00515 0.06270 -0.10976 -0.21981 3 1PY 0.18288 0.24513 -0.31662 -0.19081 0.26196 4 1PZ 0.10404 -0.03130 0.07070 0.05394 -0.05899 5 2 H 1S -0.22736 0.10322 -0.33706 -0.36581 0.17507 6 3 H 1S 0.24398 -0.12719 0.08142 -0.36141 -0.30835 7 4 C 1S -0.43580 -0.33097 -0.09489 0.03447 -0.27084 8 1PX 0.18528 -0.01040 -0.04851 -0.00008 0.24686 9 1PY 0.17664 0.06814 -0.37147 0.12699 -0.12019 10 1PZ 0.03620 0.04829 -0.01371 -0.01194 0.03607 11 5 H 1S 0.25767 0.20194 0.35087 -0.11149 0.35565 12 6 C 1S -0.07630 0.54146 0.09095 0.03439 -0.28229 13 1PX -0.13954 0.12273 -0.05058 0.00327 -0.21645 14 1PY 0.06481 -0.17355 0.37815 0.12202 -0.09405 15 1PZ -0.00956 -0.05742 0.01276 -0.01044 0.03298 16 7 C 1S 0.07113 -0.28314 0.01058 0.39487 0.13283 17 1PX -0.30392 0.31436 0.05193 0.10577 0.16753 18 1PY -0.05091 -0.29992 0.31582 -0.19424 0.26161 19 1PZ 0.09628 -0.05054 -0.06534 0.04675 -0.05206 20 8 H 1S -0.23973 0.09107 0.32738 -0.36408 0.16844 21 9 H 1S 0.26196 -0.08285 -0.07465 -0.35479 -0.25053 22 10 H 1S 0.05100 -0.32311 -0.35264 -0.10902 0.33203 21 22 V V Eigenvalues -- 0.23325 0.24401 1 1 C 1S 0.15918 0.35251 2 1PX -0.37038 0.05751 3 1PY 0.01580 -0.16320 4 1PZ -0.05494 0.08813 5 2 H 1S 0.04088 -0.41828 6 3 H 1S -0.43235 -0.16008 7 4 C 1S 0.08731 0.03688 8 1PX 0.22628 -0.02130 9 1PY -0.13763 0.28339 10 1PZ 0.01758 -0.02585 11 5 H 1S 0.13273 -0.21944 12 6 C 1S -0.05290 -0.03858 13 1PX 0.25583 -0.02289 14 1PY 0.15113 -0.28576 15 1PZ -0.02306 0.02563 16 7 C 1S -0.18086 -0.35681 17 1PX -0.39888 0.05991 18 1PY -0.04747 0.16876 19 1PZ 0.06587 -0.08353 20 8 H 1S -0.06168 0.42461 21 9 H 1S 0.47449 0.16123 22 10 H 1S -0.17595 0.22256 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.13035 2 1PX -0.02379 1.10577 3 1PY -0.05797 -0.05028 1.06605 4 1PZ -0.03045 0.00962 -0.01471 1.01450 5 2 H 1S 0.55856 0.33093 -0.71158 0.19324 0.84776 6 3 H 1S 0.55471 -0.80480 0.02463 -0.11965 -0.00331 7 4 C 1S 0.30874 0.26490 0.42568 0.06311 0.00173 8 1PX -0.24603 -0.06430 -0.33582 -0.10879 0.00647 9 1PY -0.43492 -0.33119 -0.42400 -0.03036 0.02014 10 1PZ -0.09761 -0.19451 0.06001 0.92250 0.02993 11 5 H 1S -0.00988 -0.00341 -0.02678 -0.00246 0.08356 12 6 C 1S -0.00356 -0.01672 0.00538 -0.00765 -0.01920 13 1PX 0.00916 0.02089 0.01588 0.02221 0.02402 14 1PY 0.00848 -0.00975 0.00882 0.01152 0.00110 15 1PZ -0.00048 -0.00925 -0.00322 0.00229 -0.00891 16 7 C 1S -0.02864 -0.02151 0.01136 0.02049 0.00201 17 1PX 0.02222 0.01805 -0.00979 -0.06130 -0.01654 18 1PY 0.01160 0.00957 -0.03233 -0.01925 -0.00107 19 1PZ 0.02332 0.06107 -0.02016 -0.27041 -0.00607 20 8 H 1S 0.00211 0.01648 -0.00112 -0.00533 0.04340 21 9 H 1S 0.01116 0.00738 -0.00629 -0.00743 -0.00063 22 10 H 1S 0.03930 0.02736 0.04925 0.02638 0.00837 6 7 8 9 10 6 3 H 1S 0.85676 7 4 C 1S -0.01381 1.10667 8 1PX -0.00099 -0.02592 0.98840 9 1PY 0.01220 0.06239 -0.03296 1.04241 10 1PZ 0.01153 0.01813 0.00164 -0.02203 0.98083 11 5 H 1S -0.02017 0.56731 -0.36588 0.71002 -0.07418 12 6 C 1S 0.05061 0.27290 0.48103 -0.01352 0.03358 13 1PX -0.07155 -0.48104 -0.65898 0.00579 -0.04050 14 1PY -0.00519 -0.01325 -0.00529 0.08867 -0.00328 15 1PZ 0.00937 0.03455 0.04138 -0.00367 0.29513 16 7 C 1S 0.01120 -0.00354 -0.00929 0.00855 -0.00052 17 1PX -0.00768 0.01671 0.02093 0.00982 0.00920 18 1PY -0.00637 0.00543 -0.01565 0.00875 -0.00314 19 1PZ -0.00829 -0.00777 -0.02160 0.01182 0.00275 20 8 H 1S -0.00061 -0.01935 -0.02412 0.00112 -0.00876 21 9 H 1S 0.00350 0.05074 0.07178 -0.00527 0.00957 22 10 H 1S -0.01300 -0.02104 -0.02377 0.00195 -0.01255 11 12 13 14 15 11 5 H 1S 0.86057 12 6 C 1S -0.02114 1.10603 13 1PX 0.02381 0.02552 0.98836 14 1PY 0.00192 0.06276 0.03326 1.04254 15 1PZ -0.01276 0.01654 -0.00230 -0.02064 0.98185 16 7 C 1S 0.03955 0.31012 0.24742 -0.43567 -0.08872 17 1PX -0.02731 -0.26543 -0.06386 0.33158 0.19486 18 1PY 0.04903 0.42540 0.33525 -0.42294 0.05883 19 1PZ 0.02616 0.06039 0.10758 -0.02711 0.92353 20 8 H 1S 0.00833 0.00166 -0.00667 0.02031 0.02729 21 9 H 1S -0.01309 -0.01392 0.00064 0.01214 0.00927 22 10 H 1S -0.01313 0.56704 0.36598 0.71015 -0.07392 16 17 18 19 20 16 7 C 1S 1.12915 17 1PX 0.02446 1.10612 18 1PY -0.05724 0.05024 1.06634 19 1PZ -0.02743 -0.00999 -0.01438 1.01474 20 8 H 1S 0.55845 -0.33223 -0.71290 0.18667 0.84788 21 9 H 1S 0.55494 0.80376 0.02296 -0.12546 -0.00302 22 10 H 1S -0.00993 0.00343 -0.02647 -0.00196 0.08391 21 22 21 9 H 1S 0.85652 22 10 H 1S -0.02026 0.86040 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.13035 2 1PX 0.00000 1.10577 3 1PY 0.00000 0.00000 1.06605 4 1PZ 0.00000 0.00000 0.00000 1.01450 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84776 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 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 0.85676 7 4 C 1S 0.00000 1.10667 8 1PX 0.00000 0.00000 0.98840 9 1PY 0.00000 0.00000 0.00000 1.04241 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.98083 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 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 0.86057 12 6 C 1S 0.00000 1.10603 13 1PX 0.00000 0.00000 0.98836 14 1PY 0.00000 0.00000 0.00000 1.04254 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.98185 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 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 C 1S 1.12915 17 1PX 0.00000 1.10612 18 1PY 0.00000 0.00000 1.06634 19 1PZ 0.00000 0.00000 0.00000 1.01474 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.84788 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 0.85652 22 10 H 1S 0.00000 0.86040 Gross orbital populations: 1 1 1 C 1S 1.13035 2 1PX 1.10577 3 1PY 1.06605 4 1PZ 1.01450 5 2 H 1S 0.84776 6 3 H 1S 0.85676 7 4 C 1S 1.10667 8 1PX 0.98840 9 1PY 1.04241 10 1PZ 0.98083 11 5 H 1S 0.86057 12 6 C 1S 1.10603 13 1PX 0.98836 14 1PY 1.04254 15 1PZ 0.98185 16 7 C 1S 1.12915 17 1PX 1.10612 18 1PY 1.06634 19 1PZ 1.01474 20 8 H 1S 0.84788 21 9 H 1S 0.85652 22 10 H 1S 0.86040 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.316665 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.847757 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856764 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.118313 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.860570 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.118777 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 4.316347 0.000000 0.000000 0.000000 8 H 0.000000 0.847882 0.000000 0.000000 9 H 0.000000 0.000000 0.856522 0.000000 10 H 0.000000 0.000000 0.000000 0.860402 Mulliken charges: 1 1 C -0.316665 2 H 0.152243 3 H 0.143236 4 C -0.118313 5 H 0.139430 6 C -0.118777 7 C -0.316347 8 H 0.152118 9 H 0.143478 10 H 0.139598 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021186 4 C 0.021117 6 C 0.020821 7 C -0.020752 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0005 Y= 0.0895 Z= 0.2880 Tot= 0.3016 N-N= 7.103647814165D+01 E-N=-1.152357124280D+02 KE=-1.309791999872D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.039490 -1.019521 2 O -0.924482 -0.905956 3 O -0.811774 -0.799267 4 O -0.673056 -0.665867 5 O -0.621270 -0.586006 6 O -0.550140 -0.486642 7 O -0.510091 -0.480949 8 O -0.457719 -0.443686 9 O -0.453326 -0.428193 10 O -0.428224 -0.404248 11 O -0.339958 -0.328625 12 V 0.004127 -0.253260 13 V 0.069057 -0.209828 14 V 0.169349 -0.151339 15 V 0.188631 -0.178423 16 V 0.211984 -0.180624 17 V 0.212335 -0.184088 18 V 0.215547 -0.182430 19 V 0.227890 -0.221823 20 V 0.233002 -0.185887 21 V 0.233246 -0.176029 22 V 0.244008 -0.195073 Total kinetic energy from orbitals=-1.309791999872D+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 -0.038306765 -0.006786819 -0.001192308 2 1 0.009570446 0.003038183 -0.008867687 3 1 0.002538281 0.002376984 -0.001085380 4 6 0.030025627 -0.028588155 0.012317593 5 1 0.000449362 -0.000247554 -0.001046035 6 6 0.019237925 0.034869337 0.011532334 7 6 -0.035324221 -0.003298823 -0.001820130 8 1 0.009244632 -0.000519789 -0.008127826 9 1 0.002220393 -0.001195225 -0.000706383 10 1 0.000344320 0.000351860 -0.001004178 ------------------------------------------------------------------- Cartesian Forces: Max 0.038306765 RMS 0.014967058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030508790 RMS 0.010240990 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01640 0.02194 0.02202 0.02586 0.02611 Eigenvalues --- 0.02854 0.02898 0.15858 0.15867 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22035 0.22038 Eigenvalues --- 0.34800 0.34830 0.35301 0.35425 0.35697 Eigenvalues --- 0.35796 0.40433 0.52470 0.52836 RFO step: Lambda=-1.95587919D-02 EMin= 1.64026556D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.10275938 RMS(Int)= 0.01536953 Iteration 2 RMS(Cart)= 0.01345657 RMS(Int)= 0.00432826 Iteration 3 RMS(Cart)= 0.00034128 RMS(Int)= 0.00431793 Iteration 4 RMS(Cart)= 0.00000078 RMS(Int)= 0.00431793 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05189 -0.00375 0.00000 -0.01005 -0.01005 2.04183 R2 2.04558 -0.00161 0.00000 -0.00429 -0.00429 2.04129 R3 2.57452 -0.02398 0.00000 -0.04405 -0.04405 2.53047 R4 2.05953 0.00067 0.00000 0.00183 0.00183 2.06135 R5 2.70969 0.03051 0.00000 0.07197 0.07197 2.78166 R6 2.57107 -0.02217 0.00000 -0.04047 -0.04047 2.53060 R7 2.06001 0.00065 0.00000 0.00178 0.00178 2.06178 R8 2.04991 -0.00320 0.00000 -0.00855 -0.00855 2.04136 R9 2.04402 -0.00118 0.00000 -0.00313 -0.00313 2.04089 A1 1.97711 -0.00117 0.00000 0.01269 0.00147 1.97858 A2 2.13940 0.00388 0.00000 0.03991 0.02870 2.16811 A3 2.12212 0.00113 0.00000 0.02461 0.01340 2.13552 A4 2.10820 -0.00876 0.00000 -0.03247 -0.03385 2.07435 A5 2.11416 0.01731 0.00000 0.07485 0.07349 2.18765 A6 2.04678 -0.00779 0.00000 -0.02748 -0.02884 2.01794 A7 2.11588 0.01712 0.00000 0.07396 0.07261 2.18848 A8 2.04589 -0.00772 0.00000 -0.02736 -0.02869 2.01720 A9 2.10826 -0.00867 0.00000 -0.03226 -0.03362 2.07464 A10 2.14468 0.00309 0.00000 0.03161 0.02292 2.16760 A11 2.12588 0.00078 0.00000 0.01878 0.01009 2.13597 A12 1.97755 -0.00091 0.00000 0.00995 0.00126 1.97881 D1 -2.83303 -0.00899 0.00000 -0.18692 -0.18725 -3.02028 D2 0.49276 -0.01315 0.00000 -0.28082 -0.28093 0.21183 D3 -0.02907 0.00491 0.00000 0.09944 0.09955 0.07048 D4 -2.98646 0.00075 0.00000 0.00555 0.00587 -2.98059 D5 -0.00523 0.00001 0.00000 0.00025 0.00026 -0.00498 D6 2.96406 0.00379 0.00000 0.08965 0.08997 3.05403 D7 -2.96887 -0.00379 0.00000 -0.08946 -0.08978 -3.05865 D8 0.00043 0.00000 0.00000 -0.00006 -0.00006 0.00036 D9 -0.46953 0.01228 0.00000 0.26360 0.26365 -0.20588 D10 2.97252 0.00006 0.00000 0.00957 0.00930 2.98183 D11 2.85049 0.00814 0.00000 0.17003 0.17029 3.02078 D12 0.00936 -0.00408 0.00000 -0.08401 -0.08406 -0.07470 Item Value Threshold Converged? Maximum Force 0.030509 0.000450 NO RMS Force 0.010241 0.000300 NO Maximum Displacement 0.237438 0.001800 NO RMS Displacement 0.112887 0.001200 NO Predicted change in Energy=-1.257887D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.269311 -1.548539 0.549437 2 1 0 0.197752 -1.115765 1.422375 3 1 0 -0.047634 -2.597901 0.420836 4 6 0 -1.090200 -0.883420 -0.273274 5 1 0 -1.603748 -1.433929 -1.062640 6 6 0 -1.290343 0.574882 -0.280544 7 6 0 -0.684661 1.444930 0.537656 8 1 0 -0.119505 1.162050 1.413726 9 1 0 -0.754257 2.513759 0.399279 10 1 0 -1.932679 0.958215 -1.074803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080492 0.000000 3 H 1.080204 1.805553 0.000000 4 C 1.339064 2.141969 2.123247 0.000000 5 H 2.095865 3.085763 2.444795 1.090821 0.000000 6 C 2.498057 2.823588 3.478910 1.471991 2.178353 7 C 3.022169 2.849305 4.094378 2.498657 3.419576 8 H 2.848987 2.299819 3.889502 2.823502 3.882586 9 H 4.093896 3.889280 5.160315 3.479370 4.294542 10 H 3.418883 3.882787 4.293751 2.178036 2.414684 6 7 8 9 10 6 C 0.000000 7 C 1.339136 0.000000 8 H 2.141536 1.080241 0.000000 9 H 2.123392 1.079995 1.805307 0.000000 10 H 1.091049 2.096298 3.085762 2.445673 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 -1.510850 -0.511385 -0.018425 2 1 0 -1.149725 -1.519489 0.125723 3 1 0 -2.580156 -0.455679 -0.160976 4 6 0 -0.736169 0.579879 0.027460 5 1 0 -1.207890 1.562466 -0.016068 6 6 0 0.735820 0.579871 0.025442 7 6 0 1.511320 -0.511034 -0.017113 8 1 0 1.150093 -1.518716 0.127848 9 1 0 2.580159 -0.455597 -0.161670 10 1 0 1.206793 1.563026 -0.019047 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6851301 5.8136420 4.5468457 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 70.6150466307 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:\2017-2018 labs\computational\excercise 1\Reactants\butandiene MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.004011 -0.000006 -0.000146 Ang= -0.46 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) = 0.489986449036E-01 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006108880 0.001641849 0.001233345 2 1 0.002851127 0.001194449 -0.002665831 3 1 -0.001135272 -0.000699414 0.001641170 4 6 0.005272690 0.002134560 0.002452683 5 1 -0.001569459 0.001774109 -0.002724710 6 6 0.005060664 -0.000522828 0.002715312 7 6 -0.005200967 -0.003457675 0.000858354 8 1 0.003050686 -0.000399093 -0.002464468 9 1 -0.001367200 0.000458898 0.001640645 10 1 -0.000853389 -0.002124856 -0.002686500 ------------------------------------------------------------------- Cartesian Forces: Max 0.006108880 RMS 0.002707074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006083439 RMS 0.002365894 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.11D-02 DEPred=-1.26D-02 R= 8.85D-01 TightC=F SS= 1.41D+00 RLast= 5.21D-01 DXNew= 5.0454D-01 1.5616D+00 Trust test= 8.85D-01 RLast= 5.21D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01640 0.02088 0.02148 0.02393 0.02599 Eigenvalues --- 0.02606 0.03347 0.15860 0.15972 0.15998 Eigenvalues --- 0.16000 0.16000 0.16172 0.22009 0.22744 Eigenvalues --- 0.34769 0.34819 0.35280 0.35414 0.35701 Eigenvalues --- 0.35800 0.42728 0.50179 0.52676 RFO step: Lambda=-2.99132106D-03 EMin= 1.64026551D-02 Quartic linear search produced a step of 0.20211. Iteration 1 RMS(Cart)= 0.07539232 RMS(Int)= 0.00464004 Iteration 2 RMS(Cart)= 0.00542640 RMS(Int)= 0.00123269 Iteration 3 RMS(Cart)= 0.00002539 RMS(Int)= 0.00123249 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00123249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04183 -0.00044 -0.00203 -0.00018 -0.00221 2.03963 R2 2.04129 0.00025 -0.00087 0.00138 0.00052 2.04181 R3 2.53047 -0.00363 -0.00890 -0.00255 -0.01146 2.51901 R4 2.06135 0.00182 0.00037 0.00589 0.00626 2.06762 R5 2.78166 -0.00608 0.01455 -0.02697 -0.01242 2.76924 R6 2.53060 -0.00378 -0.00818 -0.00329 -0.01147 2.51913 R7 2.06178 0.00171 0.00036 0.00556 0.00591 2.06770 R8 2.04136 -0.00030 -0.00173 0.00012 -0.00161 2.03975 R9 2.04089 0.00033 -0.00063 0.00150 0.00086 2.04176 A1 1.97858 -0.00021 0.00030 0.00030 -0.00209 1.97649 A2 2.16811 -0.00079 0.00580 -0.00784 -0.00472 2.16338 A3 2.13552 0.00106 0.00271 0.00772 0.00774 2.14326 A4 2.07435 0.00346 -0.00684 0.03140 0.02311 2.09745 A5 2.18765 -0.00074 0.01485 -0.01242 0.00098 2.18863 A6 2.01794 -0.00257 -0.00583 -0.01357 -0.02085 1.99710 A7 2.18848 -0.00086 0.01468 -0.01312 0.00028 2.18876 A8 2.01720 -0.00247 -0.00580 -0.01317 -0.02025 1.99694 A9 2.07464 0.00345 -0.00679 0.03091 0.02284 2.09748 A10 2.16760 -0.00075 0.00463 -0.00711 -0.00461 2.16299 A11 2.13597 0.00101 0.00204 0.00744 0.00735 2.14332 A12 1.97881 -0.00021 0.00026 -0.00011 -0.00198 1.97683 D1 -3.02028 -0.00249 -0.03784 -0.05204 -0.08938 -3.10966 D2 0.21183 -0.00435 -0.05678 -0.12673 -0.18399 0.02784 D3 0.07048 -0.00080 0.02012 -0.04735 -0.02675 0.04373 D4 -2.98059 -0.00265 0.00119 -0.12204 -0.12136 -3.10195 D5 -0.00498 0.00007 0.00005 0.00308 0.00308 -0.00190 D6 3.05403 0.00201 0.01818 0.07109 0.08829 -3.14087 D7 -3.05865 -0.00202 -0.01815 -0.07156 -0.08872 3.13582 D8 0.00036 -0.00007 -0.00001 -0.00355 -0.00352 -0.00315 D9 -0.20588 0.00418 0.05329 0.12250 0.17622 -0.02966 D10 2.98183 0.00265 0.00188 0.11647 0.11880 3.10063 D11 3.02078 0.00245 0.03442 0.05443 0.08840 3.10917 D12 -0.07470 0.00092 -0.01699 0.04839 0.03097 -0.04373 Item Value Threshold Converged? Maximum Force 0.006083 0.000450 NO RMS Force 0.002366 0.000300 NO Maximum Displacement 0.175064 0.001800 NO RMS Displacement 0.075393 0.001200 NO Predicted change in Energy=-1.829300D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.285613 -1.544733 0.560807 2 1 0 0.257266 -1.082222 1.370934 3 1 0 -0.139481 -2.613834 0.505135 4 6 0 -1.052331 -0.874946 -0.299672 5 1 0 -1.599588 -1.410730 -1.081067 6 6 0 -1.252767 0.576684 -0.306165 7 6 0 -0.698948 1.436662 0.548697 8 1 0 -0.054842 1.145072 1.364282 9 1 0 -0.846897 2.504899 0.482687 10 1 0 -1.921385 0.937431 -1.093590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079324 0.000000 3 H 1.080477 1.803566 0.000000 4 C 1.333002 2.132822 2.122437 0.000000 5 H 2.107187 3.093239 2.468888 1.094136 0.000000 6 C 2.487456 2.800862 3.475201 1.465417 2.161152 7 C 3.009935 2.816948 4.089183 2.487597 3.402194 8 H 2.816714 2.249065 3.856769 2.800750 3.859805 9 H 4.089091 3.856890 5.167433 3.475290 4.282992 10 H 3.402046 3.859974 4.282825 2.161081 2.370142 6 7 8 9 10 6 C 0.000000 7 C 1.333066 0.000000 8 H 2.132717 1.079388 0.000000 9 H 2.122505 1.080452 1.803799 0.000000 10 H 1.094179 2.107294 3.093257 2.469034 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 -1.504912 -0.509418 -0.000877 2 1 0 -1.124589 -1.519279 0.020897 3 1 0 -2.583711 -0.460721 -0.036253 4 6 0 -0.732740 0.577153 0.001990 5 1 0 -1.185163 1.573344 0.008999 6 6 0 0.732678 0.577149 0.001340 7 6 0 1.505023 -0.509380 -0.000150 8 1 0 1.124471 -1.519133 0.025508 9 1 0 2.583722 -0.460702 -0.037771 10 1 0 1.184976 1.573463 0.004807 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8111649 5.8708805 4.5794384 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 70.7477597775 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:\2017-2018 labs\computational\excercise 1\Reactants\butandiene MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000013 0.000000 0.000061 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) = 0.470495885143E-01 A.U. after 13 cycles NFock= 12 Conv=0.25D-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 0.002219093 -0.001920619 0.001089131 2 1 0.000801815 0.000318856 0.000253096 3 1 -0.000569240 -0.000361731 0.000932807 4 6 -0.002447479 -0.000514681 -0.001139689 5 1 0.000294537 0.000064286 -0.001080821 6 6 -0.002356413 -0.000090489 -0.001249902 7 6 0.001554270 0.002343851 0.001068034 8 1 0.000861925 -0.000050372 0.000229330 9 1 -0.000661005 0.000199621 0.000946193 10 1 0.000302497 0.000011279 -0.001048178 ------------------------------------------------------------------- Cartesian Forces: Max 0.002447479 RMS 0.001158730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003865320 RMS 0.001132237 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.95D-03 DEPred=-1.83D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.60D-01 DXNew= 8.4853D-01 1.0795D+00 Trust test= 1.07D+00 RLast= 3.60D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01640 0.01857 0.02145 0.02259 0.02599 Eigenvalues --- 0.02600 0.03458 0.15734 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16171 0.22000 0.22697 Eigenvalues --- 0.34697 0.34816 0.35310 0.35437 0.35700 Eigenvalues --- 0.35798 0.43451 0.52599 0.53656 RFO step: Lambda=-2.43415225D-04 EMin= 1.64026107D-02 Quartic linear search produced a step of 0.12618. Iteration 1 RMS(Cart)= 0.02192071 RMS(Int)= 0.00037339 Iteration 2 RMS(Cart)= 0.00037291 RMS(Int)= 0.00008034 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00008034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03963 0.00073 -0.00028 0.00228 0.00200 2.04162 R2 2.04181 0.00023 0.00007 0.00062 0.00068 2.04249 R3 2.51901 0.00387 -0.00145 0.00819 0.00674 2.52575 R4 2.06762 0.00059 0.00079 0.00155 0.00234 2.06995 R5 2.76924 0.00243 -0.00157 0.00893 0.00736 2.77660 R6 2.51913 0.00378 -0.00145 0.00801 0.00656 2.52569 R7 2.06770 0.00057 0.00075 0.00151 0.00225 2.06995 R8 2.03975 0.00070 -0.00020 0.00217 0.00196 2.04171 R9 2.04176 0.00023 0.00011 0.00061 0.00072 2.04247 A1 1.97649 -0.00031 -0.00026 -0.00225 -0.00259 1.97390 A2 2.16338 -0.00017 -0.00060 -0.00056 -0.00123 2.16215 A3 2.14326 0.00049 0.00098 0.00297 0.00387 2.14714 A4 2.09745 0.00037 0.00292 0.00037 0.00313 2.10059 A5 2.18863 -0.00011 0.00012 0.00076 0.00073 2.18936 A6 1.99710 -0.00026 -0.00263 -0.00108 -0.00386 1.99323 A7 2.18876 -0.00013 0.00004 0.00069 0.00060 2.18936 A8 1.99694 -0.00024 -0.00256 -0.00099 -0.00368 1.99326 A9 2.09748 0.00036 0.00288 0.00032 0.00308 2.10055 A10 2.16299 -0.00014 -0.00058 -0.00038 -0.00103 2.16196 A11 2.14332 0.00048 0.00093 0.00292 0.00378 2.14709 A12 1.97683 -0.00034 -0.00025 -0.00238 -0.00270 1.97413 D1 -3.10966 -0.00051 -0.01128 -0.02036 -0.03157 -3.14123 D2 0.02784 -0.00037 -0.02322 -0.00774 -0.03102 -0.00318 D3 0.04373 -0.00098 -0.00338 -0.03831 -0.04162 0.00212 D4 -3.10195 -0.00084 -0.01531 -0.02569 -0.04107 3.14017 D5 -0.00190 -0.00002 0.00039 -0.00146 -0.00108 -0.00298 D6 -3.14087 -0.00012 0.01114 -0.01073 0.00028 -3.14059 D7 3.13582 0.00011 -0.01120 0.01051 -0.00055 3.13527 D8 -0.00315 0.00002 -0.00044 0.00125 0.00081 -0.00234 D9 -0.02966 0.00041 0.02224 0.00979 0.03209 0.00243 D10 3.10063 0.00088 0.01499 0.02783 0.04288 -3.13968 D11 3.10917 0.00051 0.01115 0.01955 0.03064 3.13981 D12 -0.04373 0.00097 0.00391 0.03758 0.04143 -0.00230 Item Value Threshold Converged? Maximum Force 0.003865 0.000450 NO RMS Force 0.001132 0.000300 NO Maximum Displacement 0.053752 0.001800 NO RMS Displacement 0.021903 0.001200 NO Predicted change in Energy=-1.484117D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.284650 -1.549410 0.561510 2 1 0 0.277177 -1.083150 1.357861 3 1 0 -0.165944 -2.623286 0.531306 4 6 0 -1.049299 -0.876494 -0.303891 5 1 0 -1.595204 -1.408758 -1.090353 6 6 0 -1.249751 0.579063 -0.310846 7 6 0 -0.699131 1.441339 0.549176 8 1 0 -0.036091 1.151194 1.351372 9 1 0 -0.875342 2.506948 0.508895 10 1 0 -1.916351 0.936836 -1.102982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080381 0.000000 3 H 1.080839 1.803211 0.000000 4 C 1.336571 2.136274 2.128181 0.000000 5 H 2.113288 3.099288 2.479443 1.095372 0.000000 6 C 2.494559 2.806964 3.484092 1.469312 2.162962 7 C 3.019359 2.824923 4.099486 2.494532 3.407940 8 H 2.824700 2.256208 3.864721 2.806778 3.866033 9 H 4.099479 3.864951 5.179097 3.484044 4.290519 10 H 3.407991 3.866220 4.290605 2.162982 2.367511 6 7 8 9 10 6 C 0.000000 7 C 1.336540 0.000000 8 H 2.136181 1.080427 0.000000 9 H 2.128120 1.080831 1.803379 0.000000 10 H 1.095370 2.113237 3.099222 2.479334 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 -1.509691 -0.510392 -0.000018 2 1 0 -1.128243 -1.521188 -0.003643 3 1 0 -2.589563 -0.464741 0.002188 4 6 0 -0.734629 0.578507 -0.000168 5 1 0 -1.183682 1.577594 0.004002 6 6 0 0.734682 0.578467 -0.001385 7 6 0 1.509668 -0.510446 0.000721 8 1 0 1.127959 -1.521199 0.001411 9 1 0 2.589534 -0.464802 0.001442 10 1 0 1.183825 1.577519 -0.000302 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7223494 5.8385794 4.5551579 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 70.6573612189 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:\2017-2018 labs\computational\excercise 1\Reactants\butandiene MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 -0.000001 0.000023 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) = 0.469248506946E-01 A.U. after 11 cycles NFock= 10 Conv=0.78D-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 -0.000911388 0.000866531 -0.001307995 2 1 -0.000058386 0.000165558 0.000011224 3 1 -0.000105332 0.000280702 -0.000051687 4 6 0.000582735 -0.000180689 0.001048684 5 1 0.000321023 0.000134561 0.000287988 6 6 0.000466759 0.000312066 0.001034011 7 6 -0.000672108 -0.001096699 -0.001214582 8 1 0.000009179 -0.000147036 -0.000020411 9 1 0.000000470 -0.000293735 -0.000052486 10 1 0.000367049 -0.000041259 0.000265254 ------------------------------------------------------------------- Cartesian Forces: Max 0.001307995 RMS 0.000575152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002149107 RMS 0.000613348 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -1.25D-04 DEPred=-1.48D-04 R= 8.40D-01 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 1.4270D+00 3.1692D-01 Trust test= 8.40D-01 RLast= 1.06D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01640 0.01704 0.02147 0.02263 0.02599 Eigenvalues --- 0.02601 0.03448 0.15902 0.15996 0.16000 Eigenvalues --- 0.16000 0.16002 0.16175 0.22000 0.22512 Eigenvalues --- 0.34813 0.34907 0.35275 0.35409 0.35730 Eigenvalues --- 0.35875 0.43512 0.52655 0.64691 RFO step: Lambda=-1.79592643D-05 EMin= 1.63989031D-02 Quartic linear search produced a step of -0.12957. Iteration 1 RMS(Cart)= 0.00446490 RMS(Int)= 0.00000487 Iteration 2 RMS(Cart)= 0.00000601 RMS(Int)= 0.00000135 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04162 0.00005 -0.00026 0.00050 0.00024 2.04186 R2 2.04249 -0.00029 -0.00009 -0.00060 -0.00069 2.04180 R3 2.52575 -0.00215 -0.00087 -0.00234 -0.00322 2.52254 R4 2.06995 -0.00043 -0.00030 -0.00072 -0.00102 2.06893 R5 2.77660 -0.00128 -0.00095 -0.00110 -0.00205 2.77455 R6 2.52569 -0.00209 -0.00085 -0.00225 -0.00310 2.52259 R7 2.06995 -0.00043 -0.00029 -0.00072 -0.00101 2.06894 R8 2.04171 0.00003 -0.00025 0.00044 0.00019 2.04190 R9 2.04247 -0.00029 -0.00009 -0.00059 -0.00069 2.04179 A1 1.97390 0.00018 0.00034 0.00046 0.00080 1.97470 A2 2.16215 -0.00016 0.00016 -0.00103 -0.00087 2.16128 A3 2.14714 -0.00001 -0.00050 0.00057 0.00007 2.14721 A4 2.10059 0.00020 -0.00041 0.00090 0.00049 2.10108 A5 2.18936 -0.00059 -0.00009 -0.00206 -0.00215 2.18721 A6 1.99323 0.00040 0.00050 0.00117 0.00167 1.99490 A7 2.18936 -0.00059 -0.00008 -0.00207 -0.00215 2.18721 A8 1.99326 0.00039 0.00048 0.00116 0.00163 1.99490 A9 2.10055 0.00020 -0.00040 0.00092 0.00052 2.10108 A10 2.16196 -0.00014 0.00013 -0.00091 -0.00078 2.16119 A11 2.14709 -0.00001 -0.00049 0.00058 0.00010 2.14719 A12 1.97413 0.00015 0.00035 0.00033 0.00068 1.97481 D1 -3.14123 -0.00002 0.00409 -0.00699 -0.00290 3.13906 D2 -0.00318 0.00008 0.00402 -0.00268 0.00134 -0.00184 D3 0.00212 -0.00006 0.00539 -0.00938 -0.00399 -0.00187 D4 3.14017 0.00003 0.00532 -0.00507 0.00025 3.14042 D5 -0.00298 0.00000 0.00014 -0.00008 0.00006 -0.00292 D6 -3.14059 -0.00010 -0.00004 -0.00437 -0.00441 3.13819 D7 3.13527 0.00009 0.00007 0.00400 0.00407 3.13933 D8 -0.00234 -0.00001 -0.00010 -0.00030 -0.00040 -0.00275 D9 0.00243 -0.00005 -0.00416 0.00364 -0.00052 0.00191 D10 -3.13968 -0.00006 -0.00556 0.00455 -0.00100 -3.14069 D11 3.13981 0.00006 -0.00397 0.00817 0.00420 -3.13917 D12 -0.00230 0.00005 -0.00537 0.00909 0.00372 0.00142 Item Value Threshold Converged? Maximum Force 0.002149 0.000450 NO RMS Force 0.000613 0.000300 NO Maximum Displacement 0.012902 0.001800 NO RMS Displacement 0.004468 0.001200 NO Predicted change in Energy=-1.181629D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.285426 -1.545630 0.561145 2 1 0 0.275465 -1.076369 1.356564 3 1 0 -0.165045 -2.618997 0.532662 4 6 0 -1.051061 -0.876208 -0.303468 5 1 0 -1.593921 -1.409513 -1.090580 6 6 0 -1.251526 0.578253 -0.310294 7 6 0 -0.699103 1.437452 0.549103 8 1 0 -0.035450 1.144367 1.349853 9 1 0 -0.873258 2.503087 0.510335 10 1 0 -1.915262 0.937839 -1.103272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080507 0.000000 3 H 1.080472 1.803487 0.000000 4 C 1.334869 2.134347 2.126371 0.000000 5 H 2.111606 3.097435 2.477793 1.094832 0.000000 6 C 2.490709 2.801409 3.480435 1.468227 2.162705 7 C 3.011652 2.814440 4.091487 2.490737 3.405065 8 H 2.814362 2.242405 3.853246 2.801367 3.860939 9 H 4.091484 3.853333 5.170862 3.480449 4.288441 10 H 3.405035 3.860973 4.288429 2.162706 2.369279 6 7 8 9 10 6 C 0.000000 7 C 1.334900 0.000000 8 H 2.134342 1.080526 0.000000 9 H 2.126383 1.080468 1.803561 0.000000 10 H 1.094834 2.111633 3.097445 2.477801 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 -1.505816 -0.510381 -0.000293 2 1 0 -1.121232 -1.520124 -0.003564 3 1 0 -2.585423 -0.467183 0.001642 4 6 0 -0.734118 0.578820 0.000560 5 1 0 -1.184647 1.576658 0.001557 6 6 0 0.734108 0.578827 -0.000548 7 6 0 1.505837 -0.510389 0.000612 8 1 0 1.121169 -1.520125 0.000805 9 1 0 2.585439 -0.467155 0.000550 10 1 0 1.184627 1.576668 -0.002972 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7218374 5.8635094 4.5702912 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 70.7044189014 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:\2017-2018 labs\computational\excercise 1\Reactants\butandiene MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000001 -0.000014 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) = 0.469150664078E-01 A.U. after 10 cycles NFock= 9 Conv=0.71D-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 0.000289422 -0.000348456 0.000242248 2 1 0.000017785 0.000040539 0.000128769 3 1 0.000032956 0.000021429 0.000010652 4 6 -0.000312861 0.000132744 -0.000469548 5 1 -0.000013605 0.000025193 0.000093060 6 6 -0.000247381 -0.000189138 -0.000451719 7 6 0.000192625 0.000383011 0.000200851 8 1 0.000014469 -0.000024653 0.000129724 9 1 0.000028327 -0.000014334 0.000023345 10 1 -0.000001737 -0.000026336 0.000092618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000469548 RMS 0.000198592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000585989 RMS 0.000148182 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 2 3 4 5 DE= -9.78D-06 DEPred=-1.18D-05 R= 8.28D-01 TightC=F SS= 1.41D+00 RLast= 1.18D-02 DXNew= 1.4270D+00 3.5506D-02 Trust test= 8.28D-01 RLast= 1.18D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.01640 0.01889 0.02146 0.02305 0.02598 Eigenvalues --- 0.02605 0.03385 0.15782 0.15915 0.16000 Eigenvalues --- 0.16000 0.16001 0.16173 0.21117 0.22000 Eigenvalues --- 0.34291 0.34815 0.35205 0.35383 0.35713 Eigenvalues --- 0.35806 0.43214 0.52661 0.78483 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-9.33513922D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85207 0.14793 Iteration 1 RMS(Cart)= 0.00094498 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04186 0.00012 -0.00004 0.00031 0.00028 2.04214 R2 2.04180 -0.00002 0.00010 -0.00018 -0.00008 2.04172 R3 2.52254 0.00059 0.00048 0.00029 0.00077 2.52330 R4 2.06893 -0.00007 0.00015 -0.00042 -0.00027 2.06867 R5 2.77455 0.00013 0.00030 -0.00026 0.00004 2.77459 R6 2.52259 0.00055 0.00046 0.00024 0.00070 2.52330 R7 2.06894 -0.00007 0.00015 -0.00042 -0.00027 2.06867 R8 2.04190 0.00011 -0.00003 0.00027 0.00025 2.04214 R9 2.04179 -0.00002 0.00010 -0.00018 -0.00008 2.04171 A1 1.97470 -0.00002 -0.00012 0.00007 -0.00004 1.97466 A2 2.16128 -0.00001 0.00013 -0.00019 -0.00006 2.16121 A3 2.14721 0.00004 -0.00001 0.00012 0.00011 2.14732 A4 2.10108 0.00002 -0.00007 0.00007 0.00000 2.10108 A5 2.18721 -0.00005 0.00032 -0.00064 -0.00032 2.18689 A6 1.99490 0.00003 -0.00025 0.00056 0.00032 1.99522 A7 2.18721 -0.00005 0.00032 -0.00064 -0.00032 2.18689 A8 1.99490 0.00003 -0.00024 0.00056 0.00032 1.99522 A9 2.10108 0.00002 -0.00008 0.00008 0.00000 2.10108 A10 2.16119 0.00000 0.00011 -0.00014 -0.00003 2.16116 A11 2.14719 0.00004 -0.00001 0.00013 0.00011 2.14730 A12 1.97481 -0.00003 -0.00010 0.00001 -0.00009 1.97472 D1 3.13906 0.00006 0.00043 0.00193 0.00236 3.14142 D2 -0.00184 0.00004 -0.00020 0.00185 0.00165 -0.00019 D3 -0.00187 0.00003 0.00059 0.00125 0.00184 -0.00003 D4 3.14042 0.00001 -0.00004 0.00116 0.00112 3.14154 D5 -0.00292 0.00000 -0.00001 -0.00016 -0.00017 -0.00309 D6 3.13819 0.00002 0.00065 -0.00007 0.00058 3.13877 D7 3.13933 -0.00002 -0.00060 -0.00024 -0.00085 3.13849 D8 -0.00275 0.00000 0.00006 -0.00015 -0.00009 -0.00284 D9 0.00191 -0.00005 0.00008 -0.00193 -0.00185 0.00005 D10 -3.14069 0.00001 0.00015 -0.00081 -0.00066 -3.14135 D11 -3.13917 -0.00007 -0.00062 -0.00203 -0.00265 3.14137 D12 0.00142 -0.00002 -0.00055 -0.00091 -0.00146 -0.00003 Item Value Threshold Converged? Maximum Force 0.000586 0.000450 NO RMS Force 0.000148 0.000300 YES Maximum Displacement 0.002385 0.001800 NO RMS Displacement 0.000945 0.001200 YES Predicted change in Energy=-8.076011D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.285147 -1.545487 0.561027 2 1 0 0.274728 -1.075923 1.357181 3 1 0 -0.163783 -2.618698 0.532352 4 6 0 -1.051250 -0.876243 -0.303934 5 1 0 -1.594650 -1.409877 -1.090255 6 6 0 -1.251604 0.578255 -0.310843 7 6 0 -0.698722 1.437380 0.548910 8 1 0 -0.036313 1.143722 1.350657 9 1 0 -0.872038 2.503106 0.510091 10 1 0 -1.915810 0.938048 -1.103138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080653 0.000000 3 H 1.080432 1.803549 0.000000 4 C 1.335275 2.134805 2.126764 0.000000 5 H 2.111852 3.097748 2.478202 1.094692 0.000000 6 C 2.490879 2.801481 3.480639 1.468249 2.162830 7 C 3.011426 2.813822 4.091235 2.490877 3.405352 8 H 2.813766 2.241342 3.852490 2.801433 3.861002 9 H 4.091227 3.852542 5.170590 3.480625 4.288906 10 H 3.405356 3.861049 4.288924 2.162831 2.369823 6 7 8 9 10 6 C 0.000000 7 C 1.335271 0.000000 8 H 2.134776 1.080656 0.000000 9 H 2.126747 1.080425 1.803583 0.000000 10 H 1.094692 2.111847 3.097728 2.478179 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 -1.505714 -0.510593 -0.000430 2 1 0 -1.120700 -1.520332 -0.002440 3 1 0 -2.585300 -0.467845 0.000572 4 6 0 -0.734119 0.579177 0.000574 5 1 0 -1.184897 1.576747 0.002464 6 6 0 0.734129 0.579169 -0.000640 7 6 0 1.505712 -0.510606 0.000447 8 1 0 1.120637 -1.520325 0.002314 9 1 0 2.585290 -0.467854 -0.000290 10 1 0 1.184921 1.576733 -0.002325 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7065988 5.8642129 4.5699765 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 70.7011451809 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:\2017-2018 labs\computational\excercise 1\Reactants\butandiene MO.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000003 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) = 0.469142060562E-01 A.U. after 9 cycles NFock= 8 Conv=0.59D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009245 -0.000067638 -0.000016097 2 1 0.000008860 0.000021694 0.000019340 3 1 0.000001674 0.000027006 0.000007022 4 6 -0.000030790 -0.000051927 -0.000038574 5 1 0.000018737 0.000015777 0.000028147 6 6 -0.000047281 0.000037746 -0.000044122 7 6 -0.000022007 0.000061008 -0.000002298 8 1 0.000018718 -0.000012668 0.000017153 9 1 0.000014573 -0.000021499 0.000006646 10 1 0.000028271 -0.000009498 0.000022783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067638 RMS 0.000029382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055626 RMS 0.000019840 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 2 3 4 5 6 DE= -8.60D-07 DEPred=-8.08D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 5.37D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.01633 0.01860 0.02147 0.02385 0.02598 Eigenvalues --- 0.02639 0.03408 0.15133 0.15918 0.16000 Eigenvalues --- 0.16000 0.16001 0.16214 0.20108 0.22000 Eigenvalues --- 0.32808 0.34815 0.35180 0.35376 0.35720 Eigenvalues --- 0.35803 0.44218 0.52682 0.76418 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-2.46704158D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10820 -0.09421 -0.01399 Iteration 1 RMS(Cart)= 0.00027019 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04214 0.00003 0.00003 0.00007 0.00010 2.04224 R2 2.04172 -0.00003 -0.00002 -0.00008 -0.00009 2.04163 R3 2.52330 0.00003 0.00004 0.00002 0.00006 2.52336 R4 2.06867 -0.00004 -0.00004 -0.00010 -0.00014 2.06853 R5 2.77459 0.00006 -0.00002 0.00014 0.00012 2.77471 R6 2.52330 0.00004 0.00003 0.00004 0.00007 2.52337 R7 2.06867 -0.00004 -0.00004 -0.00009 -0.00014 2.06853 R8 2.04214 0.00003 0.00003 0.00007 0.00010 2.04224 R9 2.04171 -0.00002 -0.00002 -0.00007 -0.00008 2.04162 A1 1.97466 0.00000 0.00001 0.00002 0.00002 1.97468 A2 2.16121 -0.00002 -0.00002 -0.00014 -0.00015 2.16106 A3 2.14732 0.00002 0.00001 0.00012 0.00013 2.14745 A4 2.10108 0.00001 0.00001 0.00003 0.00004 2.10112 A5 2.18689 -0.00002 -0.00006 -0.00006 -0.00012 2.18676 A6 1.99522 0.00001 0.00006 0.00003 0.00009 1.99530 A7 2.18689 -0.00002 -0.00006 -0.00006 -0.00012 2.18676 A8 1.99522 0.00001 0.00006 0.00003 0.00008 1.99530 A9 2.10108 0.00001 0.00001 0.00003 0.00004 2.10112 A10 2.16116 -0.00002 -0.00001 -0.00011 -0.00012 2.16104 A11 2.14730 0.00002 0.00001 0.00013 0.00014 2.14744 A12 1.97472 0.00000 0.00000 -0.00002 -0.00002 1.97470 D1 3.14142 0.00000 0.00021 -0.00015 0.00006 3.14148 D2 -0.00019 0.00000 0.00020 0.00002 0.00021 0.00002 D3 -0.00003 0.00000 0.00014 -0.00020 -0.00006 -0.00009 D4 3.14154 0.00000 0.00013 -0.00003 0.00009 -3.14155 D5 -0.00309 0.00000 -0.00002 -0.00014 -0.00016 -0.00325 D6 3.13877 -0.00001 0.00000 -0.00040 -0.00039 3.13838 D7 3.13849 0.00000 -0.00003 0.00002 -0.00001 3.13848 D8 -0.00284 0.00000 -0.00002 -0.00023 -0.00025 -0.00309 D9 0.00005 0.00000 -0.00021 0.00015 -0.00006 -0.00001 D10 -3.14135 -0.00001 -0.00009 -0.00024 -0.00032 3.14151 D11 3.14137 0.00000 -0.00023 0.00042 0.00019 3.14155 D12 -0.00003 0.00000 -0.00011 0.00003 -0.00007 -0.00011 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000707 0.001800 YES RMS Displacement 0.000270 0.001200 YES Predicted change in Energy=-2.734114D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0807 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0804 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3353 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0947 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4682 -DE/DX = 0.0001 ! ! R6 R(6,7) 1.3353 -DE/DX = 0.0 ! ! R7 R(6,10) 1.0947 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0807 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0804 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.1395 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.8283 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.0322 -DE/DX = 0.0 ! ! A4 A(1,4,5) 120.3831 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.2994 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3175 -DE/DX = 0.0 ! ! A7 A(4,6,7) 125.2995 -DE/DX = 0.0 ! ! A8 A(4,6,10) 114.3176 -DE/DX = 0.0 ! ! A9 A(7,6,10) 120.3829 -DE/DX = 0.0 ! ! A10 A(6,7,8) 123.8255 -DE/DX = 0.0 ! ! A11 A(6,7,9) 123.0314 -DE/DX = 0.0 ! ! A12 A(8,7,9) 113.1431 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.99 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.0109 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.0019 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -180.0028 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -0.177 -DE/DX = 0.0 ! ! D6 D(1,4,6,10) 179.8383 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 179.8222 -DE/DX = 0.0 ! ! D8 D(5,4,6,10) -0.1626 -DE/DX = 0.0 ! ! D9 D(4,6,7,8) 0.0031 -DE/DX = 0.0 ! ! D10 D(4,6,7,9) 180.0141 -DE/DX = 0.0 ! ! D11 D(10,6,7,8) 179.987 -DE/DX = 0.0 ! ! D12 D(10,6,7,9) -0.002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.285147 -1.545487 0.561027 2 1 0 0.274728 -1.075923 1.357181 3 1 0 -0.163783 -2.618698 0.532352 4 6 0 -1.051250 -0.876243 -0.303934 5 1 0 -1.594650 -1.409877 -1.090255 6 6 0 -1.251604 0.578255 -0.310843 7 6 0 -0.698722 1.437380 0.548910 8 1 0 -0.036313 1.143722 1.350657 9 1 0 -0.872038 2.503106 0.510091 10 1 0 -1.915810 0.938048 -1.103138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080653 0.000000 3 H 1.080432 1.803549 0.000000 4 C 1.335275 2.134805 2.126764 0.000000 5 H 2.111852 3.097748 2.478202 1.094692 0.000000 6 C 2.490879 2.801481 3.480639 1.468249 2.162830 7 C 3.011426 2.813822 4.091235 2.490877 3.405352 8 H 2.813766 2.241342 3.852490 2.801433 3.861002 9 H 4.091227 3.852542 5.170590 3.480625 4.288906 10 H 3.405356 3.861049 4.288924 2.162831 2.369823 6 7 8 9 10 6 C 0.000000 7 C 1.335271 0.000000 8 H 2.134776 1.080656 0.000000 9 H 2.126747 1.080425 1.803583 0.000000 10 H 1.094692 2.111847 3.097728 2.478179 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 -1.505714 -0.510593 -0.000430 2 1 0 -1.120700 -1.520332 -0.002440 3 1 0 -2.585300 -0.467845 0.000572 4 6 0 -0.734119 0.579177 0.000574 5 1 0 -1.184897 1.576747 0.002464 6 6 0 0.734129 0.579169 -0.000640 7 6 0 1.505712 -0.510606 0.000447 8 1 0 1.120637 -1.520325 0.002314 9 1 0 2.585290 -0.467854 -0.000290 10 1 0 1.184921 1.576733 -0.002325 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7065988 5.8642129 4.5699765 ********************************************************************** 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 -- -1.03447 -0.94039 -0.80967 -0.67669 -0.62060 Alpha occ. eigenvalues -- -0.55081 -0.52088 -0.45603 -0.43938 -0.43742 Alpha occ. eigenvalues -- -0.35168 Alpha virt. eigenvalues -- 0.01103 0.07397 0.16138 0.18989 0.21341 Alpha virt. eigenvalues -- 0.21559 0.21591 0.23006 0.23270 0.23404 Alpha virt. eigenvalues -- 0.24474 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03447 -0.94039 -0.80967 -0.67669 -0.62060 1 1 C 1S 0.37188 0.47545 0.36568 -0.23635 0.05419 2 1PX 0.11231 0.02032 -0.09068 0.13516 -0.36353 3 1PY 0.10745 0.10579 -0.13998 0.32957 0.13863 4 1PZ 0.00008 0.00011 -0.00009 0.00049 0.00041 5 2 H 1S 0.15104 0.16817 0.23400 -0.26262 -0.14127 6 3 H 1S 0.12401 0.21219 0.21788 -0.19461 0.26264 7 4 C 1S 0.50462 0.32705 -0.29116 0.30667 -0.01060 8 1PX 0.05711 -0.22298 -0.22203 -0.16549 -0.30701 9 1PY -0.09623 -0.10780 -0.24411 0.13903 0.30649 10 1PZ -0.00015 -0.00005 -0.00006 0.00052 0.00049 11 5 H 1S 0.17939 0.14404 -0.20636 0.26390 0.26160 12 6 C 1S 0.50463 -0.32704 -0.29115 -0.30668 -0.01061 13 1PX -0.05710 -0.22299 0.22203 -0.16549 0.30701 14 1PY -0.09624 0.10780 -0.24411 -0.13905 0.30649 15 1PZ 0.00017 -0.00007 0.00005 0.00050 -0.00042 16 7 C 1S 0.37189 -0.47543 0.36567 0.23636 0.05420 17 1PX -0.11231 0.02031 0.09068 0.13515 0.36355 18 1PY 0.10746 -0.10579 -0.13997 -0.32957 0.13862 19 1PZ -0.00009 0.00011 0.00009 0.00051 -0.00033 20 8 H 1S 0.15105 -0.16816 0.23399 0.26261 -0.14128 21 9 H 1S 0.12402 -0.21219 0.21788 0.19460 0.26266 22 10 H 1S 0.17939 -0.14403 -0.20636 -0.26391 0.26159 6 7 8 9 10 O O O O O Eigenvalues -- -0.55081 -0.52088 -0.45603 -0.43938 -0.43742 1 1 C 1S -0.01541 0.04073 -0.03635 0.00190 0.00037 2 1PX 0.11875 0.49603 0.11055 0.32819 0.00101 3 1PY 0.44650 -0.03491 -0.39244 -0.12062 0.00061 4 1PZ 0.00070 -0.00100 0.00086 -0.00108 0.43714 5 2 H 1S -0.28168 0.15354 0.28816 0.20858 -0.00060 6 3 H 1S -0.08491 -0.33756 -0.11961 -0.27509 -0.00026 7 4 C 1S 0.01049 0.04943 0.08359 -0.05109 -0.00040 8 1PX -0.29688 0.01394 0.00453 -0.42184 -0.00002 9 1PY -0.31283 -0.28810 0.35722 0.14982 -0.00243 10 1PZ 0.00000 -0.00128 0.00282 -0.00021 0.55578 11 5 H 1S -0.11679 -0.16706 0.31693 0.23577 -0.00130 12 6 C 1S 0.01050 -0.04943 -0.08358 -0.05110 0.00024 13 1PX 0.29688 0.01389 0.00449 0.42184 0.00095 14 1PY -0.31280 0.28810 -0.35725 0.14979 0.00274 15 1PZ 0.00000 -0.00123 0.00282 -0.00108 0.55579 16 7 C 1S -0.01543 -0.04072 0.03635 0.00190 -0.00037 17 1PX -0.11872 0.49604 0.11058 -0.32817 0.00011 18 1PY 0.44651 0.03487 0.39246 -0.12058 -0.00093 19 1PZ -0.00071 -0.00087 0.00093 -0.00008 0.43714 20 8 H 1S -0.28169 -0.15353 -0.28818 0.20855 0.00111 21 9 H 1S -0.08490 0.33757 0.11962 -0.27507 -0.00042 22 10 H 1S -0.11677 0.16705 -0.31696 0.23574 0.00187 11 12 13 14 15 O V V V V Eigenvalues -- -0.35168 0.01103 0.07397 0.16138 0.18989 1 1 C 1S -0.00008 -0.00008 0.00016 -0.01005 0.09283 2 1PX 0.00040 0.00042 0.00049 0.14139 0.02298 3 1PY -0.00101 -0.00103 -0.00051 -0.00651 0.32173 4 1PZ 0.56535 0.55579 0.42471 -0.00017 0.00036 5 2 H 1S 0.00004 -0.00002 -0.00001 -0.09291 0.24171 6 3 H 1S 0.00003 0.00002 -0.00003 0.22267 -0.08045 7 4 C 1S 0.00002 0.00004 0.00000 0.27629 0.02242 8 1PX 0.00031 -0.00038 -0.00039 0.58433 0.01543 9 1PY -0.00042 0.00067 0.00094 -0.02503 0.40276 10 1PZ 0.42471 -0.43714 -0.56535 -0.00048 0.00090 11 5 H 1S 0.00025 0.00022 -0.00029 0.05701 -0.39936 12 6 C 1S 0.00003 -0.00002 -0.00008 -0.27629 0.02241 13 1PX -0.00026 -0.00032 0.00039 0.58433 -0.01541 14 1PY -0.00039 -0.00063 0.00090 0.02502 0.40277 15 1PZ -0.42471 -0.43714 0.56535 -0.00048 -0.00086 16 7 C 1S -0.00008 0.00007 0.00018 0.01005 0.09283 17 1PX -0.00025 0.00029 -0.00040 0.14138 -0.02299 18 1PY -0.00097 0.00100 -0.00046 0.00650 0.32174 19 1PZ -0.56535 0.55579 -0.42471 -0.00009 -0.00034 20 8 H 1S 0.00002 0.00002 0.00000 0.09290 0.24172 21 9 H 1S 0.00005 -0.00001 -0.00006 -0.22266 -0.08044 22 10 H 1S 0.00023 -0.00021 -0.00026 -0.05700 -0.39936 16 17 18 19 20 V V V V V Eigenvalues -- 0.21341 0.21559 0.21591 0.23006 0.23270 1 1 C 1S 0.13008 -0.16678 0.11824 0.42519 -0.19121 2 1PX 0.16620 -0.16577 0.44930 -0.05210 0.37578 3 1PY -0.08685 -0.42951 0.08772 -0.17468 -0.07605 4 1PZ -0.00034 -0.00061 -0.00031 -0.00027 -0.00043 5 2 H 1S -0.26090 -0.21358 -0.18195 -0.39225 -0.05610 6 3 H 1S 0.06483 0.00047 0.33850 -0.32381 0.46050 7 4 C 1S -0.34805 0.29982 -0.25749 -0.01868 -0.04024 8 1PX 0.00585 -0.15488 0.16016 0.03928 -0.23929 9 1PY -0.22213 -0.31623 0.16349 0.14091 0.13306 10 1PZ -0.00027 -0.00019 0.00021 0.00029 0.00038 11 5 H 1S 0.45315 -0.01923 0.10132 -0.07442 -0.15833 12 6 C 1S 0.34783 -0.30020 -0.25734 -0.01873 0.04067 13 1PX 0.00571 -0.15510 -0.15997 -0.03928 -0.23894 14 1PY 0.22227 0.31644 0.16280 0.14098 -0.13292 15 1PZ -0.00020 -0.00022 -0.00022 -0.00029 0.00033 16 7 C 1S -0.12998 0.16688 0.11810 0.42521 0.19103 17 1PX 0.16583 -0.16643 -0.44916 0.05203 0.37564 18 1PY 0.08692 0.42965 0.08703 -0.17462 0.07562 19 1PZ -0.00032 -0.00061 0.00021 0.00028 -0.00034 20 8 H 1S 0.26074 0.21336 -0.18246 -0.39223 0.05584 21 9 H 1S -0.06454 0.00009 0.33852 -0.32378 -0.46024 22 10 H 1S -0.45306 0.01941 0.10171 -0.07443 0.15785 21 22 V V Eigenvalues -- 0.23404 0.24474 1 1 C 1S 0.14626 -0.36571 2 1PX -0.14170 -0.08211 3 1PY 0.30667 0.16456 4 1PZ 0.00060 0.00034 5 2 H 1S 0.18475 0.41326 6 3 H 1S -0.24338 0.15214 7 4 C 1S -0.30108 -0.02286 8 1PX 0.24417 -0.00016 9 1PY -0.09052 -0.30111 10 1PZ -0.00036 -0.00035 11 5 H 1S 0.33493 0.21756 12 6 C 1S -0.30104 0.02283 13 1PX -0.24449 -0.00018 14 1PY -0.09071 0.30111 15 1PZ 0.00031 -0.00032 16 7 C 1S 0.14650 0.36571 17 1PX 0.14222 -0.08214 18 1PY 0.30679 -0.16452 19 1PZ -0.00055 0.00031 20 8 H 1S 0.18485 -0.41324 21 9 H 1S -0.24399 -0.15213 22 10 H 1S 0.33516 -0.21753 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12016 2 1PX -0.03681 1.10351 3 1PY -0.05116 -0.05240 1.07862 4 1PZ -0.00002 -0.00013 0.00017 1.02143 5 2 H 1S 0.55325 0.31609 -0.74849 -0.00150 0.84848 6 3 H 1S 0.55659 -0.80867 0.06307 0.00080 -0.00071 7 4 C 1S 0.32468 0.30653 0.41099 0.00034 0.00424 8 1PX -0.27863 -0.11006 -0.33483 0.00039 0.01018 9 1PY -0.42434 -0.34977 -0.37430 -0.00178 0.01695 10 1PZ -0.00036 0.00043 -0.00181 0.96614 0.00001 11 5 H 1S -0.00909 -0.00393 -0.02499 -0.00007 0.08904 12 6 C 1S -0.00324 -0.02089 0.00644 0.00007 -0.02032 13 1PX 0.01263 0.03207 0.01329 0.00002 0.02740 14 1PY 0.01100 -0.00253 0.00860 0.00016 0.00067 15 1PZ -0.00001 -0.00006 -0.00010 0.00570 0.00000 16 7 C 1S -0.01939 -0.01239 0.00785 -0.00013 0.00204 17 1PX 0.01239 0.00431 -0.00362 -0.00005 -0.01233 18 1PY 0.00785 0.00362 -0.02155 -0.00061 0.00035 19 1PZ 0.00013 -0.00011 0.00061 -0.25705 -0.00005 20 8 H 1S 0.00204 0.01233 0.00035 0.00005 0.03303 21 9 H 1S 0.00667 0.00198 -0.00506 0.00004 -0.00268 22 10 H 1S 0.03980 0.03299 0.04039 0.00034 0.00663 6 7 8 9 10 6 3 H 1S 0.85174 7 4 C 1S -0.01490 1.10537 8 1PX -0.00206 -0.01492 0.98044 9 1PY 0.01064 0.06266 -0.03418 1.04933 10 1PZ 0.00001 0.00010 -0.00004 0.00015 0.97857 11 5 H 1S -0.02252 0.56167 -0.33143 0.73532 0.00138 12 6 C 1S 0.05298 0.26362 0.47553 -0.02937 -0.00046 13 1PX -0.07932 -0.47553 -0.67115 0.02870 0.00079 14 1PY -0.00772 -0.02936 -0.02869 0.08302 0.00010 15 1PZ 0.00006 0.00042 0.00074 -0.00011 0.25705 16 7 C 1S 0.00667 -0.00324 -0.01263 0.01100 0.00001 17 1PX -0.00198 0.02089 0.03207 0.00253 -0.00008 18 1PY -0.00506 0.00644 -0.01329 0.00860 0.00011 19 1PZ -0.00003 -0.00007 0.00004 -0.00017 0.00570 20 8 H 1S -0.00268 -0.02032 -0.02740 0.00067 0.00001 21 9 H 1S 0.00713 0.05298 0.07932 -0.00772 -0.00007 22 10 H 1S -0.01326 -0.02342 -0.02469 0.00522 -0.00008 11 12 13 14 15 11 5 H 1S 0.86234 12 6 C 1S -0.02342 1.10537 13 1PX 0.02469 0.01492 0.98045 14 1PY 0.00522 0.06266 0.03418 1.04933 15 1PZ 0.00009 -0.00011 -0.00003 -0.00014 0.97858 16 7 C 1S 0.03980 0.32468 0.27862 -0.42434 0.00038 17 1PX -0.03299 -0.30653 -0.11005 0.34977 0.00024 18 1PY 0.04039 0.41100 0.33483 -0.37431 0.00178 19 1PZ -0.00036 -0.00042 0.00025 0.00175 0.96614 20 8 H 1S 0.00663 0.00424 -0.01018 0.01695 -0.00001 21 9 H 1S -0.01326 -0.01490 0.00206 0.01064 0.00000 22 10 H 1S -0.01269 0.56167 0.33144 0.73532 -0.00125 16 17 18 19 20 16 7 C 1S 1.12017 17 1PX 0.03681 1.10351 18 1PY -0.05117 0.05240 1.07862 19 1PZ 0.00003 -0.00013 -0.00016 1.02143 20 8 H 1S 0.55324 -0.31611 -0.74849 0.00138 0.84848 21 9 H 1S 0.55659 0.80866 0.06305 -0.00063 -0.00071 22 10 H 1S -0.00909 0.00393 -0.02499 0.00008 0.08904 21 22 21 9 H 1S 0.85174 22 10 H 1S -0.02252 0.86234 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12016 2 1PX 0.00000 1.10351 3 1PY 0.00000 0.00000 1.07862 4 1PZ 0.00000 0.00000 0.00000 1.02143 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84848 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 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 0.85174 7 4 C 1S 0.00000 1.10537 8 1PX 0.00000 0.00000 0.98044 9 1PY 0.00000 0.00000 0.00000 1.04933 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.97857 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 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 0.86234 12 6 C 1S 0.00000 1.10537 13 1PX 0.00000 0.00000 0.98045 14 1PY 0.00000 0.00000 0.00000 1.04933 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97858 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 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 C 1S 1.12017 17 1PX 0.00000 1.10351 18 1PY 0.00000 0.00000 1.07862 19 1PZ 0.00000 0.00000 0.00000 1.02143 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.84848 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.85174 22 10 H 1S 0.00000 0.86234 Gross orbital populations: 1 1 1 C 1S 1.12016 2 1PX 1.10351 3 1PY 1.07862 4 1PZ 1.02143 5 2 H 1S 0.84848 6 3 H 1S 0.85174 7 4 C 1S 1.10537 8 1PX 0.98044 9 1PY 1.04933 10 1PZ 0.97857 11 5 H 1S 0.86234 12 6 C 1S 1.10537 13 1PX 0.98045 14 1PY 1.04933 15 1PZ 0.97858 16 7 C 1S 1.12017 17 1PX 1.10351 18 1PY 1.07862 19 1PZ 1.02143 20 8 H 1S 0.84848 21 9 H 1S 0.85174 22 10 H 1S 0.86234 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323726 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.848477 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851741 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.113719 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862337 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.113726 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 4.323721 0.000000 0.000000 0.000000 8 H 0.000000 0.848476 0.000000 0.000000 9 H 0.000000 0.000000 0.851740 0.000000 10 H 0.000000 0.000000 0.000000 0.862337 Mulliken charges: 1 1 C -0.323726 2 H 0.151523 3 H 0.148259 4 C -0.113719 5 H 0.137663 6 C -0.113726 7 C -0.323721 8 H 0.151524 9 H 0.148260 10 H 0.137663 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023944 4 C 0.023944 6 C 0.023937 7 C -0.023937 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0730 Z= 0.0002 Tot= 0.0730 N-N= 7.070114518087D+01 E-N=-1.145173115756D+02 KE=-1.311512616805D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034466 -1.014463 2 O -0.940386 -0.918045 3 O -0.809670 -0.795587 4 O -0.676690 -0.666227 5 O -0.620602 -0.584011 6 O -0.550811 -0.482128 7 O -0.520883 -0.489643 8 O -0.456026 -0.443499 9 O -0.439375 -0.426604 10 O -0.437424 -0.402460 11 O -0.351678 -0.334895 12 V 0.011033 -0.246704 13 V 0.073971 -0.204901 14 V 0.161380 -0.165051 15 V 0.189888 -0.192077 16 V 0.213410 -0.227131 17 V 0.215586 -0.130132 18 V 0.215911 -0.165480 19 V 0.230061 -0.221648 20 V 0.232702 -0.178894 21 V 0.234038 -0.179166 22 V 0.244739 -0.191808 Total kinetic energy from orbitals=-1.311512616805D+01 1|1| IMPERIAL COLLEGE-CHWS-293|FOpt|RPM6|ZDO|C4H6|YZ20215|25-Feb-2018| 0||# opt=noeigen freq pm6 geom=connectivity gfprint integral=grid=ultr afine pop=full||Title Card Required||0,1|C,-0.2851473153,-1.5454870952 ,0.5610269761|H,0.2747280112,-1.0759229065,1.3571805199|H,-0.163782514 6,-2.6186984358,0.5323524765|C,-1.0512499016,-0.8762427509,-0.30393398 12|H,-1.5946495468,-1.4098772676,-1.0902553557|C,-1.2516037958,0.57825 53364,-0.3108434135|C,-0.6987216073,1.4373795342,0.5489103388|H,-0.036 3127817,1.143722094,1.3506571029|H,-0.8720378638,2.5031058837,0.510090 952|H,-1.9158096844,0.9380476077,-1.1031376157||Version=EM64W-G09RevD. 01|State=1-A|HF=0.0469142|RMSD=5.946e-009|RMSF=2.938e-005|Dipole=-0.01 74397,-0.0025222,-0.0226579|PG=C01 [X(C4H6)]||@ WE HAVE LEARNED THAT NOTHING IS SIMPLE AND RATIONAL EXCEPT WHAT WE OURSELVES HAVE INVENTED; THAT GOD THINKS IN TERMS NEITHER OF EUCLID OR RIEMANN; THAT SCIENCE HAS "EXPLAINED" NOTHING; THAT THE MORE WE KNOW THE MORE FANTASTIC THE WORLD BECOMES AND THE PROFOUNDER THE SURROUNDING DARKNESS. -- ALDOUS HUXLEY Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Feb 25 15:17:17 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\2017-2018 labs\computational\excercise 1\Reactants\butandiene MO.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.2851473153,-1.5454870952,0.5610269761 H,0,0.2747280112,-1.0759229065,1.3571805199 H,0,-0.1637825146,-2.6186984358,0.5323524765 C,0,-1.0512499016,-0.8762427509,-0.3039339812 H,0,-1.5946495468,-1.4098772676,-1.0902553557 C,0,-1.2516037958,0.5782553364,-0.3108434135 C,0,-0.6987216073,1.4373795342,0.5489103388 H,0,-0.0363127817,1.143722094,1.3506571029 H,0,-0.8720378638,2.5031058837,0.510090952 H,0,-1.9158096844,0.9380476077,-1.1031376157 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0807 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0804 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3353 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0947 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.4682 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.3353 calculate D2E/DX2 analytically ! ! R7 R(6,10) 1.0947 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0807 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0804 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.1395 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.8283 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.0322 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 120.3831 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 125.2994 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 114.3175 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 125.2995 calculate D2E/DX2 analytically ! ! A8 A(4,6,10) 114.3176 calculate D2E/DX2 analytically ! ! A9 A(7,6,10) 120.3829 calculate D2E/DX2 analytically ! ! A10 A(6,7,8) 123.8255 calculate D2E/DX2 analytically ! ! A11 A(6,7,9) 123.0314 calculate D2E/DX2 analytically ! ! A12 A(8,7,9) 113.1431 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 179.99 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -0.0109 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -0.0019 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 179.9972 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) -0.177 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,10) 179.8383 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) 179.8222 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,10) -0.1626 calculate D2E/DX2 analytically ! ! D9 D(4,6,7,8) 0.0031 calculate D2E/DX2 analytically ! ! D10 D(4,6,7,9) -179.9859 calculate D2E/DX2 analytically ! ! D11 D(10,6,7,8) 179.987 calculate D2E/DX2 analytically ! ! D12 D(10,6,7,9) -0.002 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.285147 -1.545487 0.561027 2 1 0 0.274728 -1.075923 1.357181 3 1 0 -0.163783 -2.618698 0.532352 4 6 0 -1.051250 -0.876243 -0.303934 5 1 0 -1.594650 -1.409877 -1.090255 6 6 0 -1.251604 0.578255 -0.310843 7 6 0 -0.698722 1.437380 0.548910 8 1 0 -0.036313 1.143722 1.350657 9 1 0 -0.872038 2.503106 0.510091 10 1 0 -1.915810 0.938048 -1.103138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080653 0.000000 3 H 1.080432 1.803549 0.000000 4 C 1.335275 2.134805 2.126764 0.000000 5 H 2.111852 3.097748 2.478202 1.094692 0.000000 6 C 2.490879 2.801481 3.480639 1.468249 2.162830 7 C 3.011426 2.813822 4.091235 2.490877 3.405352 8 H 2.813766 2.241342 3.852490 2.801433 3.861002 9 H 4.091227 3.852542 5.170590 3.480625 4.288906 10 H 3.405356 3.861049 4.288924 2.162831 2.369823 6 7 8 9 10 6 C 0.000000 7 C 1.335271 0.000000 8 H 2.134776 1.080656 0.000000 9 H 2.126747 1.080425 1.803583 0.000000 10 H 1.094692 2.111847 3.097728 2.478179 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 -1.505714 -0.510593 -0.000430 2 1 0 -1.120700 -1.520332 -0.002440 3 1 0 -2.585300 -0.467845 0.000572 4 6 0 -0.734119 0.579177 0.000574 5 1 0 -1.184897 1.576747 0.002464 6 6 0 0.734129 0.579169 -0.000640 7 6 0 1.505712 -0.510606 0.000447 8 1 0 1.120637 -1.520325 0.002314 9 1 0 2.585290 -0.467854 -0.000290 10 1 0 1.184921 1.576733 -0.002325 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7065988 5.8642129 4.5699765 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.845386582997 -0.964881696900 -0.000812577613 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 -2.117816407630 -2.873010980837 -0.004611615141 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 -4.885508353397 -0.884099269370 0.001080384239 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 -1.387283681299 1.094485489476 0.001084616566 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 -2.239131664474 2.979619121650 0.004656605464 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 1.387303221324 1.094470211336 -0.001208840860 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 C7 Shell 7 SP 6 bf 16 - 19 2.845382732902 -0.964905577701 0.000844038561 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 H8 Shell 8 S 6 bf 20 - 20 2.117696148829 -2.872997207651 0.004372694486 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 H9 Shell 9 S 6 bf 21 - 21 4.885490511533 -0.884115502628 -0.000547483931 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 2.239175625563 2.979593281564 -0.004394005035 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 70.7011451809 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:\2017-2018 labs\computational\excercise 1\Reactants\butandiene MO.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) = 0.469142060564E-01 A.U. after 2 cycles NFock= 1 Conv=0.10D-08 -V/T= 1.0036 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.80D-01 Max=3.51D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.52D-02 Max=2.54D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.70D-03 Max=3.24D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=9.27D-04 Max=3.79D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.46D-05 Max=2.94D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=9.07D-06 Max=3.29D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 27 RMS=7.41D-07 Max=3.24D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 9 RMS=7.70D-08 Max=3.32D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 0 RMS=7.20D-09 Max=3.26D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 32.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03447 -0.94039 -0.80967 -0.67669 -0.62060 Alpha occ. eigenvalues -- -0.55081 -0.52088 -0.45603 -0.43938 -0.43742 Alpha occ. eigenvalues -- -0.35168 Alpha virt. eigenvalues -- 0.01103 0.07397 0.16138 0.18989 0.21341 Alpha virt. eigenvalues -- 0.21559 0.21591 0.23006 0.23270 0.23404 Alpha virt. eigenvalues -- 0.24474 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03447 -0.94039 -0.80967 -0.67669 -0.62060 1 1 C 1S 0.37188 0.47545 0.36568 -0.23635 0.05419 2 1PX 0.11231 0.02032 -0.09068 0.13516 -0.36353 3 1PY 0.10745 0.10579 -0.13998 0.32957 0.13863 4 1PZ 0.00008 0.00011 -0.00009 0.00049 0.00041 5 2 H 1S 0.15104 0.16817 0.23400 -0.26262 -0.14127 6 3 H 1S 0.12401 0.21219 0.21788 -0.19461 0.26264 7 4 C 1S 0.50462 0.32705 -0.29116 0.30667 -0.01060 8 1PX 0.05711 -0.22298 -0.22203 -0.16549 -0.30701 9 1PY -0.09623 -0.10780 -0.24411 0.13903 0.30649 10 1PZ -0.00015 -0.00005 -0.00006 0.00052 0.00049 11 5 H 1S 0.17939 0.14404 -0.20636 0.26390 0.26160 12 6 C 1S 0.50463 -0.32704 -0.29115 -0.30668 -0.01061 13 1PX -0.05710 -0.22299 0.22203 -0.16549 0.30701 14 1PY -0.09624 0.10780 -0.24411 -0.13905 0.30649 15 1PZ 0.00017 -0.00007 0.00005 0.00050 -0.00042 16 7 C 1S 0.37189 -0.47543 0.36567 0.23636 0.05420 17 1PX -0.11231 0.02031 0.09068 0.13515 0.36355 18 1PY 0.10746 -0.10579 -0.13997 -0.32957 0.13862 19 1PZ -0.00009 0.00011 0.00009 0.00051 -0.00033 20 8 H 1S 0.15105 -0.16816 0.23399 0.26261 -0.14128 21 9 H 1S 0.12402 -0.21219 0.21788 0.19460 0.26266 22 10 H 1S 0.17939 -0.14403 -0.20636 -0.26391 0.26159 6 7 8 9 10 O O O O O Eigenvalues -- -0.55081 -0.52088 -0.45603 -0.43938 -0.43742 1 1 C 1S -0.01541 0.04073 -0.03635 0.00190 0.00037 2 1PX 0.11875 0.49603 0.11055 0.32819 0.00101 3 1PY 0.44650 -0.03491 -0.39244 -0.12062 0.00061 4 1PZ 0.00070 -0.00100 0.00086 -0.00108 0.43714 5 2 H 1S -0.28168 0.15354 0.28816 0.20858 -0.00060 6 3 H 1S -0.08491 -0.33756 -0.11961 -0.27509 -0.00026 7 4 C 1S 0.01049 0.04943 0.08359 -0.05109 -0.00040 8 1PX -0.29688 0.01394 0.00453 -0.42184 -0.00002 9 1PY -0.31283 -0.28810 0.35722 0.14982 -0.00243 10 1PZ 0.00000 -0.00128 0.00282 -0.00021 0.55578 11 5 H 1S -0.11679 -0.16706 0.31693 0.23577 -0.00130 12 6 C 1S 0.01050 -0.04943 -0.08358 -0.05110 0.00024 13 1PX 0.29688 0.01389 0.00449 0.42184 0.00095 14 1PY -0.31280 0.28810 -0.35725 0.14979 0.00274 15 1PZ 0.00000 -0.00123 0.00282 -0.00108 0.55579 16 7 C 1S -0.01543 -0.04072 0.03635 0.00190 -0.00037 17 1PX -0.11872 0.49604 0.11058 -0.32817 0.00011 18 1PY 0.44651 0.03487 0.39246 -0.12058 -0.00093 19 1PZ -0.00071 -0.00087 0.00093 -0.00008 0.43714 20 8 H 1S -0.28169 -0.15353 -0.28818 0.20855 0.00111 21 9 H 1S -0.08490 0.33757 0.11962 -0.27507 -0.00042 22 10 H 1S -0.11677 0.16705 -0.31696 0.23574 0.00187 11 12 13 14 15 O V V V V Eigenvalues -- -0.35168 0.01103 0.07397 0.16138 0.18989 1 1 C 1S -0.00008 -0.00008 0.00016 -0.01005 0.09283 2 1PX 0.00040 0.00042 0.00049 0.14139 0.02298 3 1PY -0.00101 -0.00103 -0.00051 -0.00651 0.32173 4 1PZ 0.56535 0.55579 0.42471 -0.00017 0.00036 5 2 H 1S 0.00004 -0.00002 -0.00001 -0.09291 0.24171 6 3 H 1S 0.00003 0.00002 -0.00003 0.22267 -0.08045 7 4 C 1S 0.00002 0.00004 0.00000 0.27629 0.02242 8 1PX 0.00031 -0.00038 -0.00039 0.58433 0.01543 9 1PY -0.00042 0.00067 0.00094 -0.02503 0.40276 10 1PZ 0.42471 -0.43714 -0.56535 -0.00048 0.00090 11 5 H 1S 0.00025 0.00022 -0.00029 0.05701 -0.39936 12 6 C 1S 0.00003 -0.00002 -0.00008 -0.27629 0.02241 13 1PX -0.00026 -0.00032 0.00039 0.58433 -0.01541 14 1PY -0.00039 -0.00063 0.00090 0.02502 0.40277 15 1PZ -0.42471 -0.43714 0.56535 -0.00048 -0.00086 16 7 C 1S -0.00008 0.00007 0.00018 0.01005 0.09283 17 1PX -0.00025 0.00029 -0.00040 0.14138 -0.02299 18 1PY -0.00097 0.00100 -0.00046 0.00650 0.32174 19 1PZ -0.56535 0.55579 -0.42471 -0.00009 -0.00034 20 8 H 1S 0.00002 0.00002 0.00000 0.09290 0.24172 21 9 H 1S 0.00005 -0.00001 -0.00006 -0.22266 -0.08044 22 10 H 1S 0.00023 -0.00021 -0.00026 -0.05700 -0.39936 16 17 18 19 20 V V V V V Eigenvalues -- 0.21341 0.21559 0.21591 0.23006 0.23270 1 1 C 1S 0.13008 -0.16678 0.11824 0.42519 -0.19120 2 1PX 0.16620 -0.16577 0.44930 -0.05210 0.37578 3 1PY -0.08685 -0.42951 0.08772 -0.17468 -0.07605 4 1PZ -0.00034 -0.00061 -0.00031 -0.00027 -0.00043 5 2 H 1S -0.26090 -0.21358 -0.18195 -0.39225 -0.05610 6 3 H 1S 0.06483 0.00047 0.33850 -0.32381 0.46050 7 4 C 1S -0.34805 0.29982 -0.25749 -0.01868 -0.04024 8 1PX 0.00585 -0.15488 0.16016 0.03928 -0.23929 9 1PY -0.22213 -0.31623 0.16349 0.14091 0.13306 10 1PZ -0.00027 -0.00019 0.00021 0.00029 0.00038 11 5 H 1S 0.45315 -0.01923 0.10132 -0.07442 -0.15833 12 6 C 1S 0.34783 -0.30020 -0.25734 -0.01873 0.04067 13 1PX 0.00571 -0.15510 -0.15997 -0.03928 -0.23894 14 1PY 0.22227 0.31644 0.16280 0.14098 -0.13292 15 1PZ -0.00020 -0.00022 -0.00022 -0.00029 0.00033 16 7 C 1S -0.12998 0.16688 0.11810 0.42521 0.19103 17 1PX 0.16583 -0.16643 -0.44916 0.05203 0.37564 18 1PY 0.08692 0.42965 0.08703 -0.17462 0.07562 19 1PZ -0.00032 -0.00061 0.00021 0.00028 -0.00034 20 8 H 1S 0.26074 0.21336 -0.18246 -0.39223 0.05584 21 9 H 1S -0.06454 0.00009 0.33852 -0.32378 -0.46024 22 10 H 1S -0.45306 0.01941 0.10171 -0.07443 0.15785 21 22 V V Eigenvalues -- 0.23404 0.24474 1 1 C 1S 0.14626 -0.36571 2 1PX -0.14170 -0.08211 3 1PY 0.30667 0.16456 4 1PZ 0.00060 0.00034 5 2 H 1S 0.18475 0.41326 6 3 H 1S -0.24338 0.15214 7 4 C 1S -0.30108 -0.02286 8 1PX 0.24417 -0.00016 9 1PY -0.09052 -0.30111 10 1PZ -0.00036 -0.00035 11 5 H 1S 0.33493 0.21756 12 6 C 1S -0.30104 0.02283 13 1PX -0.24449 -0.00018 14 1PY -0.09071 0.30111 15 1PZ 0.00031 -0.00032 16 7 C 1S 0.14650 0.36571 17 1PX 0.14222 -0.08214 18 1PY 0.30679 -0.16452 19 1PZ -0.00055 0.00031 20 8 H 1S 0.18485 -0.41324 21 9 H 1S -0.24399 -0.15213 22 10 H 1S 0.33516 -0.21753 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12016 2 1PX -0.03681 1.10351 3 1PY -0.05116 -0.05240 1.07862 4 1PZ -0.00002 -0.00013 0.00017 1.02143 5 2 H 1S 0.55325 0.31609 -0.74849 -0.00150 0.84848 6 3 H 1S 0.55659 -0.80867 0.06307 0.00080 -0.00071 7 4 C 1S 0.32468 0.30653 0.41099 0.00034 0.00424 8 1PX -0.27863 -0.11006 -0.33483 0.00039 0.01018 9 1PY -0.42434 -0.34977 -0.37430 -0.00178 0.01695 10 1PZ -0.00036 0.00043 -0.00181 0.96614 0.00001 11 5 H 1S -0.00909 -0.00393 -0.02499 -0.00007 0.08904 12 6 C 1S -0.00324 -0.02089 0.00644 0.00007 -0.02032 13 1PX 0.01263 0.03207 0.01329 0.00002 0.02740 14 1PY 0.01100 -0.00253 0.00860 0.00016 0.00067 15 1PZ -0.00001 -0.00006 -0.00010 0.00570 0.00000 16 7 C 1S -0.01939 -0.01239 0.00785 -0.00013 0.00204 17 1PX 0.01239 0.00431 -0.00362 -0.00005 -0.01233 18 1PY 0.00785 0.00362 -0.02155 -0.00061 0.00035 19 1PZ 0.00013 -0.00011 0.00061 -0.25705 -0.00005 20 8 H 1S 0.00204 0.01233 0.00035 0.00005 0.03303 21 9 H 1S 0.00667 0.00198 -0.00506 0.00004 -0.00268 22 10 H 1S 0.03980 0.03299 0.04039 0.00034 0.00663 6 7 8 9 10 6 3 H 1S 0.85174 7 4 C 1S -0.01490 1.10537 8 1PX -0.00206 -0.01492 0.98044 9 1PY 0.01064 0.06266 -0.03418 1.04933 10 1PZ 0.00001 0.00010 -0.00004 0.00015 0.97857 11 5 H 1S -0.02252 0.56167 -0.33143 0.73532 0.00138 12 6 C 1S 0.05298 0.26362 0.47553 -0.02937 -0.00046 13 1PX -0.07932 -0.47553 -0.67115 0.02870 0.00079 14 1PY -0.00772 -0.02936 -0.02869 0.08302 0.00010 15 1PZ 0.00006 0.00042 0.00074 -0.00011 0.25705 16 7 C 1S 0.00667 -0.00324 -0.01263 0.01100 0.00001 17 1PX -0.00198 0.02089 0.03207 0.00253 -0.00008 18 1PY -0.00506 0.00644 -0.01329 0.00860 0.00011 19 1PZ -0.00003 -0.00007 0.00004 -0.00017 0.00570 20 8 H 1S -0.00268 -0.02032 -0.02740 0.00067 0.00001 21 9 H 1S 0.00713 0.05298 0.07932 -0.00772 -0.00007 22 10 H 1S -0.01326 -0.02342 -0.02469 0.00522 -0.00008 11 12 13 14 15 11 5 H 1S 0.86234 12 6 C 1S -0.02342 1.10537 13 1PX 0.02469 0.01492 0.98045 14 1PY 0.00522 0.06266 0.03418 1.04933 15 1PZ 0.00009 -0.00011 -0.00003 -0.00014 0.97858 16 7 C 1S 0.03980 0.32468 0.27862 -0.42434 0.00038 17 1PX -0.03299 -0.30653 -0.11005 0.34977 0.00024 18 1PY 0.04039 0.41100 0.33483 -0.37431 0.00178 19 1PZ -0.00036 -0.00042 0.00025 0.00175 0.96614 20 8 H 1S 0.00663 0.00424 -0.01018 0.01695 -0.00001 21 9 H 1S -0.01326 -0.01490 0.00206 0.01064 0.00000 22 10 H 1S -0.01269 0.56167 0.33144 0.73532 -0.00125 16 17 18 19 20 16 7 C 1S 1.12017 17 1PX 0.03681 1.10351 18 1PY -0.05117 0.05240 1.07862 19 1PZ 0.00003 -0.00013 -0.00016 1.02143 20 8 H 1S 0.55324 -0.31611 -0.74849 0.00138 0.84848 21 9 H 1S 0.55659 0.80866 0.06305 -0.00063 -0.00071 22 10 H 1S -0.00909 0.00393 -0.02499 0.00008 0.08904 21 22 21 9 H 1S 0.85174 22 10 H 1S -0.02252 0.86234 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12016 2 1PX 0.00000 1.10351 3 1PY 0.00000 0.00000 1.07862 4 1PZ 0.00000 0.00000 0.00000 1.02143 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84848 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 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 0.85174 7 4 C 1S 0.00000 1.10537 8 1PX 0.00000 0.00000 0.98044 9 1PY 0.00000 0.00000 0.00000 1.04933 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.97857 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 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 0.86234 12 6 C 1S 0.00000 1.10537 13 1PX 0.00000 0.00000 0.98045 14 1PY 0.00000 0.00000 0.00000 1.04933 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97858 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 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 C 1S 1.12017 17 1PX 0.00000 1.10351 18 1PY 0.00000 0.00000 1.07862 19 1PZ 0.00000 0.00000 0.00000 1.02143 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.84848 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 21 9 H 1S 0.85174 22 10 H 1S 0.00000 0.86234 Gross orbital populations: 1 1 1 C 1S 1.12016 2 1PX 1.10351 3 1PY 1.07862 4 1PZ 1.02143 5 2 H 1S 0.84848 6 3 H 1S 0.85174 7 4 C 1S 1.10537 8 1PX 0.98044 9 1PY 1.04933 10 1PZ 0.97857 11 5 H 1S 0.86234 12 6 C 1S 1.10537 13 1PX 0.98045 14 1PY 1.04933 15 1PZ 0.97858 16 7 C 1S 1.12017 17 1PX 1.10351 18 1PY 1.07862 19 1PZ 1.02143 20 8 H 1S 0.84848 21 9 H 1S 0.85174 22 10 H 1S 0.86234 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.323726 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.848477 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851741 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.113719 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862337 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.113726 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 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 C 4.323721 0.000000 0.000000 0.000000 8 H 0.000000 0.848476 0.000000 0.000000 9 H 0.000000 0.000000 0.851740 0.000000 10 H 0.000000 0.000000 0.000000 0.862337 Mulliken charges: 1 1 C -0.323726 2 H 0.151523 3 H 0.148259 4 C -0.113719 5 H 0.137663 6 C -0.113726 7 C -0.323721 8 H 0.151524 9 H 0.148260 10 H 0.137663 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023944 4 C 0.023944 6 C 0.023937 7 C -0.023937 APT charges: 1 1 C -0.417532 2 H 0.158514 3 H 0.198319 4 C -0.088062 5 H 0.148762 6 C -0.088074 7 C -0.417525 8 H 0.158512 9 H 0.198320 10 H 0.148763 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060700 4 C 0.060700 6 C 0.060689 7 C -0.060693 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0730 Z= 0.0002 Tot= 0.0730 N-N= 7.070114518087D+01 E-N=-1.145173115760D+02 KE=-1.311512616818D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034466 -1.014463 2 O -0.940386 -0.918045 3 O -0.809670 -0.795587 4 O -0.676690 -0.666227 5 O -0.620602 -0.584011 6 O -0.550811 -0.482128 7 O -0.520883 -0.489643 8 O -0.456026 -0.443499 9 O -0.439375 -0.426604 10 O -0.437424 -0.402460 11 O -0.351678 -0.334895 12 V 0.011033 -0.246704 13 V 0.073971 -0.204901 14 V 0.161380 -0.165051 15 V 0.189888 -0.192077 16 V 0.213410 -0.227131 17 V 0.215586 -0.130132 18 V 0.215911 -0.165480 19 V 0.230061 -0.221648 20 V 0.232702 -0.178894 21 V 0.234038 -0.179166 22 V 0.244739 -0.191808 Total kinetic energy from orbitals=-1.311512616818D+01 Exact polarizability: 52.722 0.000 38.968 0.014 0.000 6.698 Approx polarizability: 31.960 0.000 31.699 0.006 0.000 4.226 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -83.0114 -3.8904 -3.3090 -0.0453 -0.0009 0.1780 Low frequencies --- 1.7571 283.2954 479.3268 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.6623038 1.5546737 6.0208999 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 -- -83.0114 283.2954 479.3268 Red. masses -- 1.5047 2.5509 1.1350 Frc consts -- 0.0061 0.1206 0.1536 IR Inten -- 0.0000 0.5851 7.9226 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.24 -0.07 0.00 0.00 0.00 0.04 2 1 0.00 0.00 0.46 0.49 0.02 0.00 0.00 0.00 -0.39 3 1 0.00 0.00 -0.11 0.23 -0.35 0.00 0.00 0.00 0.54 4 6 0.00 0.00 -0.13 0.00 0.10 0.00 0.00 0.00 -0.07 5 1 0.00 0.00 -0.50 -0.11 0.03 0.00 0.00 0.00 0.22 6 6 0.00 0.00 0.13 0.00 0.10 0.00 0.00 0.00 -0.07 7 6 0.00 0.00 -0.08 -0.24 -0.07 0.00 0.00 0.00 0.04 8 1 0.00 0.00 -0.46 -0.49 0.02 0.00 0.00 0.00 -0.39 9 1 0.00 0.00 0.11 -0.23 -0.35 0.00 0.00 0.00 0.54 10 1 0.00 0.00 0.50 0.11 0.03 0.00 0.00 0.00 0.22 4 5 6 A A A Frequencies -- 559.1648 680.7460 910.6706 Red. masses -- 2.3531 1.3049 1.5077 Frc consts -- 0.4335 0.3563 0.7367 IR Inten -- 0.1809 0.0000 4.4410 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.06 0.00 0.00 0.00 -0.01 0.12 -0.02 0.00 2 1 0.48 0.19 0.00 0.00 0.00 0.40 -0.37 -0.16 0.00 3 1 0.08 -0.35 0.00 0.00 0.00 -0.56 0.11 0.55 0.00 4 6 -0.13 0.19 0.00 0.00 0.00 0.12 0.08 -0.01 0.00 5 1 -0.04 0.20 0.00 0.00 0.00 0.12 -0.03 -0.05 0.00 6 6 -0.13 -0.19 0.00 0.00 0.00 -0.12 -0.08 -0.01 0.00 7 6 0.08 -0.06 0.00 0.00 0.00 0.01 -0.12 -0.02 0.00 8 1 0.48 -0.19 0.00 0.00 0.00 -0.40 0.37 -0.16 0.00 9 1 0.08 0.35 0.00 0.00 0.00 0.56 -0.11 0.55 0.00 10 1 -0.04 -0.20 0.00 0.00 0.00 -0.12 0.03 -0.05 0.00 7 8 9 A A A Frequencies -- 937.7218 985.6114 1041.9918 Red. masses -- 1.1597 1.4435 1.3555 Frc consts -- 0.6008 0.8262 0.8671 IR Inten -- 40.6140 0.0001 0.0003 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.12 2 1 0.00 0.00 -0.25 0.00 0.00 -0.20 0.00 0.00 0.50 3 1 0.00 0.00 0.21 0.00 0.00 0.06 0.00 0.00 0.48 4 6 0.00 0.00 0.08 0.00 0.00 0.14 0.00 0.00 0.04 5 1 0.00 0.00 -0.62 0.00 0.00 -0.66 0.00 0.00 0.02 6 6 0.00 0.00 0.08 0.00 0.00 -0.14 0.00 0.00 -0.04 7 6 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.12 8 1 0.00 0.00 -0.25 0.00 0.00 0.20 0.00 0.00 -0.51 9 1 0.00 0.00 0.21 0.00 0.00 -0.06 0.00 0.00 -0.48 10 1 0.00 0.00 -0.62 0.00 0.00 0.66 0.00 0.00 -0.02 10 11 12 A A A Frequencies -- 1043.9397 1048.9278 1132.9759 Red. masses -- 1.5818 1.3259 1.7291 Frc consts -- 1.0157 0.8595 1.3077 IR Inten -- 28.3860 157.4024 0.2410 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.04 0.00 0.00 0.00 0.12 0.02 0.07 0.00 2 1 -0.37 -0.17 0.00 0.00 0.00 -0.51 0.31 0.15 0.00 3 1 0.09 0.50 0.00 0.00 0.00 -0.47 0.04 -0.01 0.00 4 6 -0.07 0.08 0.00 0.00 0.00 -0.03 0.14 -0.09 0.00 5 1 -0.23 -0.01 0.00 0.00 0.00 -0.05 0.57 0.13 0.00 6 6 -0.07 -0.08 0.00 0.00 0.00 -0.03 -0.14 -0.09 0.00 7 6 0.12 0.04 0.00 0.00 0.00 0.12 -0.02 0.07 0.00 8 1 -0.37 0.17 0.00 0.00 0.00 -0.51 -0.31 0.15 0.00 9 1 0.09 -0.50 0.00 0.00 0.00 -0.47 -0.04 -0.02 0.00 10 1 -0.23 0.01 0.00 0.00 0.00 -0.05 -0.57 0.13 0.00 13 14 15 A A A Frequencies -- 1268.7212 1299.5933 1330.9312 Red. masses -- 1.1184 1.2638 1.1004 Frc consts -- 1.0607 1.2576 1.1485 IR Inten -- 0.5117 0.0134 10.2073 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.00 0.02 -0.05 0.00 -0.02 -0.04 0.00 2 1 -0.22 -0.14 0.00 -0.31 -0.16 0.00 0.45 0.14 0.00 3 1 0.00 -0.10 0.00 0.00 -0.11 0.00 0.00 0.49 0.00 4 6 -0.04 0.02 0.00 -0.08 0.05 0.00 -0.03 -0.03 0.00 5 1 0.58 0.28 0.00 0.52 0.30 0.00 0.19 0.07 0.00 6 6 -0.04 -0.02 0.00 0.08 0.05 0.00 -0.03 0.03 0.00 7 6 0.01 0.06 0.00 -0.02 -0.05 0.00 -0.02 0.04 0.00 8 1 -0.22 0.14 0.00 0.31 -0.16 0.00 0.45 -0.14 0.00 9 1 0.00 0.10 0.00 0.00 -0.11 0.00 0.00 -0.49 0.00 10 1 0.58 -0.28 0.00 -0.52 0.30 0.00 0.19 -0.07 0.00 16 17 18 A A A Frequencies -- 1351.6936 1774.8967 1778.3616 Red. masses -- 1.2917 9.0338 8.1749 Frc consts -- 1.3905 16.7674 15.2325 IR Inten -- 31.9572 0.2038 0.1428 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.07 0.00 0.23 0.31 0.00 -0.22 -0.31 0.00 2 1 -0.42 -0.11 0.00 -0.12 0.19 0.00 0.12 -0.18 0.00 3 1 0.01 -0.53 0.00 0.19 0.01 0.00 -0.20 0.05 0.00 4 6 0.09 -0.01 0.00 -0.36 -0.30 0.00 0.25 0.35 0.00 5 1 -0.12 -0.08 0.00 -0.03 -0.22 0.00 -0.29 0.05 0.00 6 6 -0.09 -0.01 0.00 0.36 -0.30 0.00 0.25 -0.35 0.00 7 6 -0.02 0.07 0.00 -0.22 0.30 0.00 -0.22 0.31 0.00 8 1 0.42 -0.11 0.00 0.12 0.19 0.00 0.12 0.18 0.00 9 1 -0.01 -0.53 0.00 -0.19 0.01 0.00 -0.20 -0.05 0.00 10 1 0.12 -0.08 0.00 0.03 -0.22 0.00 -0.29 -0.05 0.00 19 20 21 A A A Frequencies -- 2719.6864 2722.3406 2744.6092 Red. masses -- 1.0796 1.0847 1.0822 Frc consts -- 4.7050 4.7365 4.8029 IR Inten -- 31.5950 1.0747 49.0093 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.00 0.04 -0.03 0.00 0.03 -0.02 0.00 2 1 0.13 -0.42 0.00 -0.13 0.44 0.00 -0.07 0.24 0.00 3 1 0.39 0.01 0.00 -0.43 -0.01 0.00 -0.30 -0.01 0.00 4 6 0.01 -0.02 0.00 0.00 0.02 0.00 0.02 -0.04 0.00 5 1 -0.16 0.36 0.00 0.13 -0.29 0.00 -0.23 0.54 0.00 6 6 0.01 0.02 0.00 0.00 0.02 0.00 0.02 0.04 0.00 7 6 -0.04 -0.03 0.00 -0.04 -0.03 0.00 0.03 0.02 0.00 8 1 0.13 0.41 0.00 0.14 0.44 0.00 -0.07 -0.24 0.00 9 1 0.39 -0.01 0.00 0.43 -0.01 0.00 -0.30 0.01 0.00 10 1 -0.16 -0.36 0.00 -0.13 -0.29 0.00 -0.23 -0.54 0.00 22 23 24 A A A Frequencies -- 2754.0731 2782.7061 2789.2763 Red. masses -- 1.0850 1.0552 1.0544 Frc consts -- 4.8489 4.8143 4.8331 IR Inten -- 134.0399 141.2601 74.3382 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.00 0.03 0.04 0.00 -0.03 -0.04 0.00 2 1 -0.06 0.20 0.00 0.18 -0.46 0.00 -0.17 0.46 0.00 3 1 -0.23 0.00 0.00 -0.50 0.02 0.00 0.50 -0.02 0.00 4 6 0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.26 0.58 0.00 0.02 -0.04 0.00 -0.01 0.02 0.00 6 6 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.03 -0.02 0.00 0.03 -0.04 0.00 0.03 -0.04 0.00 8 1 0.06 0.20 0.00 0.18 0.46 0.00 0.17 0.46 0.00 9 1 0.23 0.00 0.00 -0.50 -0.02 0.00 -0.50 -0.02 0.00 10 1 0.26 0.58 0.00 0.02 0.04 0.00 0.01 0.02 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 87.15778 307.75506 394.91258 X 1.00000 0.00000 -0.00003 Y 0.00000 1.00000 0.00001 Z 0.00003 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.99376 0.28144 0.21932 Rotational constants (GHZ): 20.70660 5.86421 4.56998 1 imaginary frequencies ignored. Zero-point vibrational energy 205884.9 (Joules/Mol) 49.20766 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 407.60 689.64 804.51 979.44 1310.25 (Kelvin) 1349.17 1418.07 1499.19 1501.99 1509.17 1630.10 1825.40 1869.82 1914.91 1944.78 2553.68 2558.66 3913.02 3916.84 3948.88 3962.49 4003.69 4013.14 Zero-point correction= 0.078417 (Hartree/Particle) Thermal correction to Energy= 0.082534 Thermal correction to Enthalpy= 0.083478 Thermal correction to Gibbs Free Energy= 0.052313 Sum of electronic and zero-point Energies= 0.125332 Sum of electronic and thermal Energies= 0.129448 Sum of electronic and thermal Enthalpies= 0.130393 Sum of electronic and thermal Free Energies= 0.099227 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 51.791 14.152 65.593 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.875 Vibrational 50.014 8.190 3.834 Vibration 1 0.682 1.705 1.514 Vibration 2 0.836 1.296 0.712 Vibration 3 0.915 1.120 0.526 Q Log10(Q) Ln(Q) Total Bot 0.866617D-24 -24.062173 -55.405200 Total V=0 0.101684D+13 12.007252 27.647720 Vib (Bot) 0.150613D-35 -35.822137 -82.483519 Vib (Bot) 1 0.677477D+00 -0.169106 -0.389380 Vib (Bot) 2 0.349121D+00 -0.457024 -1.052336 Vib (Bot) 3 0.278181D+00 -0.555673 -1.279484 Vib (V=0) 0.176721D+01 0.247287 0.569400 Vib (V=0) 1 0.134201D+01 0.127755 0.294166 Vib (V=0) 2 0.110982D+01 0.045254 0.104202 Vib (V=0) 3 0.107218D+01 0.030266 0.069690 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368428D+05 4.566353 10.514415 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009246 -0.000067638 -0.000016097 2 1 0.000008861 0.000021694 0.000019340 3 1 0.000001674 0.000027006 0.000007021 4 6 -0.000030791 -0.000051926 -0.000038574 5 1 0.000018737 0.000015777 0.000028147 6 6 -0.000047281 0.000037746 -0.000044121 7 6 -0.000022007 0.000061008 -0.000002298 8 1 0.000018718 -0.000012668 0.000017153 9 1 0.000014573 -0.000021500 0.000006646 10 1 0.000028271 -0.000009499 0.000022783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067638 RMS 0.000029382 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000055625 RMS 0.000019840 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00095 0.01859 0.02024 0.02610 0.02668 Eigenvalues --- 0.04663 0.04664 0.08556 0.08612 0.10523 Eigenvalues --- 0.10524 0.11168 0.11554 0.13745 0.16948 Eigenvalues --- 0.26849 0.26927 0.27683 0.27888 0.28077 Eigenvalues --- 0.28148 0.43058 0.77078 0.78368 Eigenvalue 1 is -9.47D-04 should be greater than 0.000000 Eigenvector: D5 D6 D7 D8 D1 1 0.51726 0.49949 0.49949 0.48173 0.02235 D11 D12 D3 D4 D10 1 0.02235 0.01123 0.01123 -0.00753 -0.00753 Angle between quadratic step and forces= 81.81 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00160702 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000172 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04214 0.00003 0.00000 0.00014 0.00014 2.04228 R2 2.04172 -0.00003 0.00000 -0.00014 -0.00014 2.04158 R3 2.52330 0.00003 0.00000 0.00004 0.00004 2.52334 R4 2.06867 -0.00004 0.00000 -0.00017 -0.00017 2.06849 R5 2.77459 0.00006 0.00000 0.00017 0.00017 2.77476 R6 2.52330 0.00004 0.00000 0.00005 0.00005 2.52334 R7 2.06867 -0.00004 0.00000 -0.00017 -0.00017 2.06849 R8 2.04214 0.00003 0.00000 0.00013 0.00013 2.04228 R9 2.04171 -0.00002 0.00000 -0.00012 -0.00012 2.04158 A1 1.97466 0.00000 0.00000 0.00003 0.00003 1.97469 A2 2.16121 -0.00002 0.00000 -0.00022 -0.00022 2.16099 A3 2.14732 0.00002 0.00000 0.00019 0.00019 2.14751 A4 2.10108 0.00001 0.00000 0.00008 0.00008 2.10116 A5 2.18689 -0.00002 0.00000 -0.00013 -0.00013 2.18676 A6 1.99522 0.00001 0.00000 0.00005 0.00005 1.99527 A7 2.18689 -0.00002 0.00000 -0.00013 -0.00013 2.18676 A8 1.99522 0.00001 0.00000 0.00005 0.00005 1.99527 A9 2.10108 0.00001 0.00000 0.00008 0.00008 2.10116 A10 2.16116 -0.00002 0.00000 -0.00017 -0.00017 2.16099 A11 2.14730 0.00002 0.00000 0.00020 0.00020 2.14751 A12 1.97472 0.00000 0.00000 -0.00003 -0.00003 1.97469 D1 3.14142 0.00000 0.00000 -0.00009 -0.00009 3.14133 D2 -0.00019 0.00000 0.00000 0.00015 0.00015 -0.00004 D3 -0.00003 0.00000 0.00000 -0.00010 -0.00010 -0.00013 D4 3.14154 0.00000 0.00000 0.00014 0.00014 -3.14150 D5 -0.00309 0.00000 0.00000 -0.00305 -0.00305 -0.00614 D6 3.13877 -0.00001 0.00000 -0.00311 -0.00311 3.13566 D7 3.13849 0.00000 0.00000 -0.00282 -0.00282 3.13566 D8 -0.00284 0.00000 0.00000 -0.00288 -0.00288 -0.00572 D9 0.00005 0.00000 0.00000 -0.00010 -0.00010 -0.00004 D10 -3.14135 -0.00001 0.00000 -0.00016 -0.00016 -3.14150 D11 3.14137 0.00000 0.00000 -0.00004 -0.00004 3.14133 D12 -0.00003 0.00000 0.00000 -0.00010 -0.00010 -0.00013 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.003628 0.001800 NO RMS Displacement 0.001607 0.001200 NO Predicted change in Energy=-8.184102D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-293|Freq|RPM6|ZDO|C4H6|YZ20215|25-Feb-2018| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,-0.2851473153,-1.5454870952,0.5610269761|H,0.27 47280112,-1.0759229065,1.3571805199|H,-0.1637825146,-2.6186984358,0.53 23524765|C,-1.0512499016,-0.8762427509,-0.3039339812|H,-1.5946495468,- 1.4098772676,-1.0902553557|C,-1.2516037958,0.5782553364,-0.3108434135| C,-0.6987216073,1.4373795342,0.5489103388|H,-0.0363127817,1.143722094, 1.3506571029|H,-0.8720378638,2.5031058837,0.510090952|H,-1.9158096844, 0.9380476077,-1.1031376157||Version=EM64W-G09RevD.01|State=1-A|HF=0.04 69142|RMSD=1.024e-009|RMSF=2.938e-005|ZeroPoint=0.0784174|Thermal=0.08 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,-0.00002827,0.00000950,-0.00002278|||@ WE HAVE LEARNED THAT NOTHING IS SIMPLE AND RATIONAL EXCEPT WHAT WE OURSELVES HAVE INVENTED; THAT GOD THINKS IN TERMS NEITHER OF EUCLID OR RIEMANN; THAT SCIENCE HAS "EXPLAINED" NOTHING; THAT THE MORE WE KNOW THE MORE FANTASTIC THE WORLD BECOMES AND THE PROFOUNDER THE SURROUNDING DARKNESS. -- ALDOUS HUXLEY Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Feb 25 15:17:22 2018.