Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8860. 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 03-Nov-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\Computat ionalTS\Exercise1\Reactants\trans-butadiene.chk Default route: MaxDisk=10GB -------------------------------------------------- # opt freq rpm6 geom=connectivity pop=full gfprint -------------------------------------------------- 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=1,116=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,116=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.7342 0.57919 -0.00005 C 1.50579 -0.51059 0.00009 H 1.12069 -1.52035 0.0004 H 2.58525 -0.46816 -0.00002 H 1.18512 1.57663 -0.00034 C -0.8058 0.57911 0.00025 H -1.33892 -0.34862 0.00059 C -1.48811 1.75002 0.00008 H -0.96052 2.6809 -0.00026 H -2.55809 1.7436 0.00029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3353 estimate D2E/DX2 ! ! R2 R(1,5) 1.0946 estimate D2E/DX2 ! ! R3 R(1,6) 1.54 estimate D2E/DX2 ! ! R4 R(2,3) 1.0807 estimate D2E/DX2 ! ! R5 R(2,4) 1.0803 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.3552 estimate D2E/DX2 ! ! R8 R(8,9) 1.07 estimate D2E/DX2 ! ! R9 R(8,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,5) 120.3738 estimate D2E/DX2 ! ! A2 A(2,1,6) 125.2964 estimate D2E/DX2 ! ! A3 A(5,1,6) 114.3298 estimate D2E/DX2 ! ! A4 A(1,2,3) 123.8244 estimate D2E/DX2 ! ! A5 A(1,2,4) 123.0481 estimate D2E/DX2 ! ! A6 A(3,2,4) 113.1275 estimate D2E/DX2 ! ! A7 A(1,6,7) 119.8865 estimate D2E/DX2 ! ! A8 A(1,6,8) 120.2269 estimate D2E/DX2 ! ! A9 A(7,6,8) 119.8865 estimate D2E/DX2 ! ! A10 A(6,8,9) 120.2269 estimate D2E/DX2 ! ! A11 A(6,8,10) 119.8865 estimate D2E/DX2 ! ! A12 A(9,8,10) 119.8865 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 179.9988 estimate D2E/DX2 ! ! D2 D(5,1,2,4) 0.0045 estimate D2E/DX2 ! ! D3 D(6,1,2,3) 0.0016 estimate D2E/DX2 ! ! D4 D(6,1,2,4) -179.9927 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 180.0 estimate D2E/DX2 ! ! D7 D(5,1,6,7) -179.9973 estimate D2E/DX2 ! ! D8 D(5,1,6,8) 0.0027 estimate D2E/DX2 ! ! D9 D(1,6,8,9) 0.0 estimate D2E/DX2 ! ! D10 D(1,6,8,10) 180.0 estimate D2E/DX2 ! ! D11 D(7,6,8,9) 180.0 estimate D2E/DX2 ! ! D12 D(7,6,8,10) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.734197 0.579192 -0.000045 2 6 0 1.505793 -0.510594 0.000087 3 1 0 1.120688 -1.520347 0.000395 4 1 0 2.585248 -0.468156 -0.000015 5 1 0 1.185119 1.576634 -0.000341 6 6 0 -0.805803 0.579109 0.000250 7 1 0 -1.338917 -0.348624 0.000590 8 6 0 -1.488109 1.750017 0.000080 9 1 0 -0.960517 2.680902 -0.000260 10 1 0 -2.558090 1.743602 0.000286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335288 0.000000 3 H 2.134816 1.080697 0.000000 4 H 2.126812 1.080289 1.803342 0.000000 5 H 1.094633 2.111718 3.097651 2.478211 0.000000 6 C 1.540000 2.555568 2.849401 3.549083 2.226842 7 H 2.271265 2.849317 2.724443 3.925985 3.174489 8 C 2.511867 3.751508 4.183432 4.638160 2.678845 9 H 2.699859 4.033402 4.688486 4.742258 2.413123 10 H 3.492135 4.647208 4.918005 5.598732 3.746931 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 C 1.355200 2.103938 0.000000 9 H 2.107479 3.053066 1.070000 0.000000 10 H 2.103938 2.421527 1.070000 1.852234 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.634021 -0.389687 -0.000013 2 6 0 -1.877308 0.097377 -0.000011 3 1 0 -2.109951 1.152737 -0.000020 4 1 0 -2.756143 -0.530854 0.000091 5 1 0 -0.463145 -1.470901 0.000017 6 6 0 0.652965 0.456046 0.000005 7 1 0 0.589059 1.524136 0.000022 8 6 0 1.866177 -0.147846 0.000001 9 1 0 1.936428 -1.215537 -0.000016 10 1 0 2.756875 0.445077 0.000014 --------------------------------------------------------------------- Rotational constants (GHZ): 40.3494929 4.2766126 3.8667759 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.198126413787 -0.736402078847 -0.000024966013 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -3.547598408921 0.184015386132 -0.000020113107 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H3 Shell 3 S 6 bf 9 - 9 -3.987229154862 2.178356562017 -0.000037666825 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H4 Shell 4 S 6 bf 10 - 10 -5.208354800162 -1.003169052658 0.000172830150 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 H5 Shell 5 S 6 bf 11 - 11 -0.875216406841 -2.779599336156 0.000031860953 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 1.233925911811 0.861802821876 0.000009826016 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 1.113159418253 2.880200104455 0.000040829374 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 3.526562843283 -0.279387772536 0.000001287075 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 3.659319319499 -2.297031907386 -0.000029652223 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 5.209738029800 0.841073489980 0.000025594743 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 69.5618150434 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) = 0.513480833212E-01 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 1.0039 ********************************************************************** 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 -- -1.01707 -0.95356 -0.76882 -0.71761 -0.58473 Alpha occ. eigenvalues -- -0.57653 -0.49594 -0.48745 -0.43431 -0.43027 Alpha occ. eigenvalues -- -0.35481 Alpha virt. eigenvalues -- 0.01118 0.06762 0.14607 0.19140 0.20883 Alpha virt. eigenvalues -- 0.21419 0.21647 0.23152 0.23462 0.23606 Alpha virt. eigenvalues -- 0.24082 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.01707 -0.95356 -0.76882 -0.71761 -0.58473 1 1 C 1S 0.49622 0.32360 -0.29907 -0.30570 0.09180 2 1PX 0.00147 -0.26534 -0.27469 -0.01182 -0.32470 3 1PY 0.07392 0.02797 -0.01175 0.30445 -0.07162 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 C 1S 0.35849 0.50387 0.36724 0.18413 -0.07266 6 1PX 0.14198 0.09051 -0.22743 -0.16371 0.29218 7 1PY -0.04009 -0.05548 0.03637 0.21761 -0.28097 8 1PZ 0.00000 0.00001 0.00001 0.00000 -0.00001 9 3 H 1S 0.13630 0.19609 0.22071 0.23630 -0.25889 10 4 H 1S 0.12532 0.21279 0.26613 0.09567 -0.09292 11 5 H 1S 0.19768 0.10837 -0.15327 -0.32882 0.04732 12 6 C 1S 0.50643 -0.29793 -0.28964 0.33159 -0.06323 13 1PX 0.01311 -0.24541 0.28252 0.01380 0.07868 14 1PY -0.09170 0.03196 -0.00405 0.33038 0.38951 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00001 16 7 H 1S 0.19704 -0.11260 -0.15090 0.35825 0.22065 17 8 C 1S 0.39057 -0.46544 0.38600 -0.18624 0.02760 18 1PX -0.14329 0.07723 0.21382 -0.12887 0.35798 19 1PY 0.04952 -0.06191 -0.04017 0.25379 0.36446 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00001 21 9 H 1S 0.15908 -0.18265 0.21454 -0.25211 -0.20231 22 10 H 1S 0.14122 -0.20242 0.27416 -0.07518 0.34678 6 7 8 9 10 O O O O O Eigenvalues -- -0.57653 -0.49594 -0.48745 -0.43431 -0.43027 1 1 C 1S 0.06412 0.03158 0.10066 0.04551 -0.00002 2 1PX -0.02339 0.35060 0.23455 0.22324 -0.00010 3 1PY 0.42868 -0.18450 -0.18791 0.41344 -0.00014 4 1PZ -0.00002 0.00003 -0.00001 0.00022 0.55321 5 2 C 1S -0.02655 -0.05166 -0.01400 0.01007 -0.00001 6 1PX 0.39507 -0.38916 -0.05975 -0.14731 0.00009 7 1PY 0.36097 0.03113 0.43963 -0.33455 0.00016 8 1PZ -0.00003 0.00004 -0.00002 0.00022 0.46285 9 3 H 1S 0.15827 0.06673 0.32416 -0.24586 0.00010 10 4 H 1S -0.36997 0.19793 -0.16064 0.26863 -0.00012 11 5 H 1S -0.25067 0.21005 0.22147 -0.29986 0.00011 12 6 C 1S -0.08598 0.03104 -0.07381 0.06655 -0.00003 13 1PX -0.29651 -0.40763 0.05721 -0.27714 0.00012 14 1PY 0.01469 0.28329 -0.21919 -0.35860 0.00012 15 1PZ -0.00001 0.00002 -0.00001 0.00018 0.53492 16 7 H 1S -0.01588 0.26636 -0.21146 -0.25160 0.00008 17 8 C 1S 0.08402 -0.04604 -0.00816 0.01286 0.00000 18 1PX 0.29803 0.43011 0.12240 0.15309 -0.00007 19 1PY -0.22024 -0.19764 0.46876 0.21924 -0.00008 20 1PZ -0.00001 0.00001 0.00001 0.00016 0.43999 21 9 H 1S 0.20192 0.16075 -0.34254 -0.17521 0.00006 22 10 H 1S 0.13706 0.16992 0.26262 0.21308 -0.00008 11 12 13 14 15 O V V V V Eigenvalues -- -0.35481 0.01118 0.06762 0.14607 0.19140 1 1 C 1S 0.00000 0.00001 -0.00001 0.32041 -0.00664 2 1PX 0.00001 0.00000 -0.00001 0.46336 0.27414 3 1PY 0.00000 0.00000 0.00000 0.36124 -0.29716 4 1PZ -0.41962 -0.43138 0.57601 0.00001 0.00001 5 2 C 1S 0.00001 -0.00001 0.00001 -0.03356 0.11889 6 1PX -0.00003 0.00002 -0.00002 0.04929 0.23285 7 1PY -0.00003 0.00002 -0.00002 0.08323 -0.23326 8 1PZ -0.55151 0.52681 -0.45176 -0.00003 0.00000 9 3 H 1S -0.00001 0.00000 0.00000 -0.08937 0.20926 10 4 H 1S 0.00001 0.00001 -0.00002 0.20146 -0.05390 11 5 H 1S -0.00001 0.00000 0.00000 0.02871 -0.34716 12 6 C 1S 0.00001 -0.00001 0.00001 -0.32218 0.11258 13 1PX -0.00002 0.00001 -0.00001 0.50229 0.33465 14 1PY -0.00001 0.00001 0.00000 0.30752 -0.30832 15 1PZ 0.44390 -0.47100 -0.54311 0.00001 -0.00001 16 7 H 1S 0.00000 0.00000 0.00000 0.00250 0.26465 17 8 C 1S 0.00000 0.00000 0.00000 0.01728 -0.13995 18 1PX 0.00000 0.00000 0.00000 0.05965 0.35128 19 1PY -0.00001 -0.00001 -0.00001 0.05416 -0.26968 20 1PZ 0.56807 0.56084 0.41129 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.06971 -0.19939 22 10 H 1S 0.00001 0.00000 0.00000 -0.17304 -0.03591 16 17 18 19 20 V V V V V Eigenvalues -- 0.20883 0.21419 0.21647 0.23152 0.23462 1 1 C 1S -0.34299 0.21950 -0.30261 0.11990 -0.21867 2 1PX -0.05361 -0.23815 0.28830 -0.18450 0.05683 3 1PY 0.21179 0.13910 -0.10301 -0.25317 0.19905 4 1PZ -0.00001 0.00000 0.00000 0.00001 -0.00001 5 2 C 1S 0.15578 -0.11792 0.08642 -0.31273 -0.07148 6 1PX 0.15388 -0.27288 0.51288 0.21721 0.08987 7 1PY 0.25271 0.26302 0.05374 0.33494 -0.29726 8 1PZ -0.00001 0.00000 -0.00003 -0.00004 0.00001 9 3 H 1S -0.34766 -0.22364 -0.03631 -0.04086 0.31175 10 4 H 1S 0.15222 0.03832 0.35736 0.54371 -0.05166 11 5 H 1S 0.47282 0.00733 0.07645 -0.25815 0.30942 12 6 C 1S 0.32808 -0.25760 -0.25422 0.08620 -0.12593 13 1PX 0.19949 0.04981 -0.19399 -0.12588 -0.17159 14 1PY -0.14441 -0.27952 -0.00451 -0.04108 0.03702 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S -0.10553 0.47035 0.17703 -0.03274 0.04729 17 8 C 1S -0.16080 0.12914 0.00405 0.19851 0.49233 18 1PX 0.33235 -0.10540 -0.39364 0.20866 0.10352 19 1PY -0.17274 -0.30162 -0.04669 0.15361 -0.03848 20 1PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 21 9 H 1S -0.08652 -0.39702 -0.04142 -0.00154 -0.39267 22 10 H 1S -0.04650 0.14858 0.33755 -0.36581 -0.39307 21 22 V V Eigenvalues -- 0.23606 0.24082 1 1 C 1S -0.10784 -0.08051 2 1PX 0.16292 -0.15451 3 1PY -0.13806 0.23529 4 1PZ 0.00000 0.00000 5 2 C 1S 0.44286 -0.28272 6 1PX -0.03747 0.02169 7 1PY 0.11106 -0.14519 8 1PZ 0.00001 0.00000 9 3 H 1S -0.40311 0.30173 10 4 H 1S -0.25999 0.12107 11 5 H 1S -0.05794 0.22992 12 6 C 1S -0.21200 -0.12393 13 1PX -0.15560 0.07446 14 1PY -0.18214 -0.38433 15 1PZ 0.00000 -0.00001 16 7 H 1S 0.29502 0.38128 17 8 C 1S 0.15618 -0.26142 18 1PX 0.08584 0.07546 19 1PY 0.35276 0.30218 20 1PZ 0.00001 0.00000 21 9 H 1S 0.19044 0.41745 22 10 H 1S -0.34296 -0.02514 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11919 2 1PX 0.02833 0.95951 3 1PY -0.05769 -0.02183 1.05650 4 1PZ 0.00000 0.00000 0.00000 0.96425 5 2 C 1S 0.32774 -0.46232 0.20496 -0.00002 1.12026 6 1PX 0.48990 -0.49370 0.27282 0.00003 -0.05885 7 1PY -0.17577 0.24847 0.01901 0.00004 0.02159 8 1PZ -0.00001 0.00000 0.00001 0.97495 -0.00001 9 3 H 1S 0.00555 0.01931 -0.00715 0.00000 0.55276 10 4 H 1S -0.01548 0.00000 -0.01200 0.00001 0.55760 11 5 H 1S 0.56615 0.13333 -0.79171 0.00002 -0.01023 12 6 C 1S 0.25081 0.37282 0.27357 0.00000 -0.01381 13 1PX -0.38629 -0.44522 -0.37575 0.00001 0.01393 14 1PY -0.25537 -0.34075 -0.17239 0.00000 -0.00259 15 1PZ -0.00001 -0.00001 -0.00001 0.21930 0.00000 16 7 H 1S -0.01627 -0.03254 -0.02757 0.00000 -0.00899 17 8 C 1S -0.01817 -0.01173 0.00801 0.00000 0.02268 18 1PX 0.02836 0.02512 0.02577 0.00000 -0.02794 19 1PY 0.01845 0.00190 -0.00365 0.00000 0.00751 20 1PZ 0.00000 0.00000 0.00000 0.01006 0.00000 21 9 H 1S -0.02052 -0.01876 -0.01861 0.00000 0.00285 22 10 H 1S 0.05537 0.06486 0.03996 0.00000 -0.00734 6 7 8 9 10 6 1PX 1.05007 7 1PY 0.03362 1.13755 8 1PZ 0.00000 0.00000 1.03677 9 3 H 1S -0.14803 0.79962 -0.00002 0.84726 10 4 H 1S -0.63890 -0.49621 0.00005 0.00149 0.84724 11 5 H 1S -0.01889 0.01874 0.00000 0.08854 -0.02126 12 6 C 1S -0.02678 -0.01833 0.00000 -0.02084 0.05654 13 1PX 0.03005 0.00482 0.00000 0.02293 -0.07200 14 1PY 0.02400 0.00387 0.00000 0.01688 -0.04169 15 1PZ 0.00000 0.00000 0.00554 0.00000 0.00000 16 7 H 1S -0.00462 0.00517 0.00000 0.01514 -0.00136 17 8 C 1S 0.02759 -0.00615 0.00000 0.00084 -0.00637 18 1PX -0.03159 0.00835 0.00000 -0.00483 0.01224 19 1PY 0.01020 -0.00021 0.00000 0.00273 -0.00258 20 1PZ -0.00001 -0.00001 -0.21929 0.00000 0.00000 21 9 H 1S 0.00583 -0.00108 0.00000 0.00148 -0.00417 22 10 H 1S -0.01210 0.00135 0.00000 -0.00341 0.01230 11 12 13 14 15 11 5 H 1S 0.86119 12 6 C 1S -0.01607 1.12261 13 1PX 0.03272 -0.02459 0.96152 14 1PY 0.02113 0.05995 -0.01594 1.05484 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.96638 16 7 H 1S 0.06213 0.58076 -0.07269 0.79008 0.00001 17 8 C 1S -0.01249 0.30794 0.43565 -0.23533 0.00000 18 1PX 0.00684 -0.46798 -0.46632 0.31220 0.00000 19 1PY -0.01040 0.21813 0.29719 -0.04229 -0.00002 20 1PZ 0.00000 0.00000 -0.00001 -0.00002 0.97506 21 9 H 1S 0.02385 0.00657 -0.01662 0.00605 0.00000 22 10 H 1S 0.00138 -0.01230 0.00260 0.01176 0.00000 16 17 18 19 20 16 7 H 1S 0.86104 17 8 C 1S -0.00924 1.12608 18 1PX 0.01811 0.06142 1.05842 19 1PY -0.01861 -0.02993 0.03518 1.12103 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.03260 21 9 H 1S 0.08141 0.56286 0.05922 -0.80475 -0.00001 22 10 H 1S -0.01446 0.56612 0.67056 0.44375 0.00001 21 22 21 9 H 1S 0.84766 22 10 H 1S -0.01050 0.84805 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11919 2 1PX 0.00000 0.95951 3 1PY 0.00000 0.00000 1.05650 4 1PZ 0.00000 0.00000 0.00000 0.96425 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12026 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.05007 7 1PY 0.00000 1.13755 8 1PZ 0.00000 0.00000 1.03677 9 3 H 1S 0.00000 0.00000 0.00000 0.84726 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.84724 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86119 12 6 C 1S 0.00000 1.12261 13 1PX 0.00000 0.00000 0.96152 14 1PY 0.00000 0.00000 0.00000 1.05484 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.96638 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86104 17 8 C 1S 0.00000 1.12608 18 1PX 0.00000 0.00000 1.05842 19 1PY 0.00000 0.00000 0.00000 1.12103 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.03260 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 0.84766 22 10 H 1S 0.00000 0.84805 Gross orbital populations: 1 1 1 C 1S 1.11919 2 1PX 0.95951 3 1PY 1.05650 4 1PZ 0.96425 5 2 C 1S 1.12026 6 1PX 1.05007 7 1PY 1.13755 8 1PZ 1.03677 9 3 H 1S 0.84726 10 4 H 1S 0.84724 11 5 H 1S 0.86119 12 6 C 1S 1.12261 13 1PX 0.96152 14 1PY 1.05484 15 1PZ 0.96638 16 7 H 1S 0.86104 17 8 C 1S 1.12608 18 1PX 1.05842 19 1PY 1.12103 20 1PZ 1.03260 21 9 H 1S 0.84766 22 10 H 1S 0.84805 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.099444 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.344652 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.847259 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.847238 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.861192 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.105349 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.861038 0.000000 0.000000 0.000000 8 C 0.000000 4.338122 0.000000 0.000000 9 H 0.000000 0.000000 0.847659 0.000000 10 H 0.000000 0.000000 0.000000 0.848047 Mulliken charges: 1 1 C -0.099444 2 C -0.344652 3 H 0.152741 4 H 0.152762 5 H 0.138808 6 C -0.105349 7 H 0.138962 8 C -0.338122 9 H 0.152341 10 H 0.151953 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.039363 2 C -0.039149 6 C 0.033613 8 C -0.033828 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0316 Y= -0.0142 Z= 0.0001 Tot= 0.0346 N-N= 6.956181504341D+01 E-N=-1.123182356728D+02 KE=-1.306051618305D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.017067 -0.998409 2 O -0.953562 -0.927237 3 O -0.768818 -0.759429 4 O -0.717609 -0.707009 5 O -0.584727 -0.538846 6 O -0.576526 -0.532020 7 O -0.495936 -0.436989 8 O -0.487452 -0.473388 9 O -0.434310 -0.425890 10 O -0.430268 -0.394650 11 O -0.354814 -0.336391 12 V 0.011180 -0.244271 13 V 0.067620 -0.209406 14 V 0.146068 -0.177915 15 V 0.191403 -0.160110 16 V 0.208832 -0.197534 17 V 0.214189 -0.190821 18 V 0.216471 -0.154675 19 V 0.231516 -0.190263 20 V 0.234616 -0.205007 21 V 0.236061 -0.195195 22 V 0.240820 -0.183270 Total kinetic energy from orbitals=-1.306051618305D+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 -0.036236722 -0.002717172 0.000010441 2 6 -0.009676941 0.002865153 0.000007465 3 1 -0.000082209 0.000221392 -0.000001632 4 1 -0.000138097 0.000213694 -0.000004143 5 1 -0.003277360 -0.001161668 0.000000056 6 6 0.032925159 0.027737791 -0.000016176 7 1 0.003607707 -0.009765923 0.000001812 8 6 0.021415133 -0.031611609 0.000004102 9 1 -0.004332400 0.007623398 -0.000001250 10 1 -0.004204269 0.006594945 -0.000000674 ------------------------------------------------------------------- Cartesian Forces: Max 0.036236722 RMS 0.012900056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049411362 RMS 0.010247096 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.01459 0.01665 0.02681 0.02681 Eigenvalues --- 0.02945 0.02945 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.28519 0.34283 0.35910 0.35959 0.37230 Eigenvalues --- 0.37230 0.37230 0.53930 0.58274 RFO step: Lambda=-1.15792003D-02 EMin= 2.36824115D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06716079 RMS(Int)= 0.00105852 Iteration 2 RMS(Cart)= 0.00107056 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52333 -0.00841 0.00000 -0.01416 -0.01416 2.50917 R2 2.06856 -0.00241 0.00000 -0.00680 -0.00680 2.06176 R3 2.91018 -0.04941 0.00000 -0.16650 -0.16650 2.74368 R4 2.04222 -0.00018 0.00000 -0.00048 -0.00048 2.04174 R5 2.04145 -0.00013 0.00000 -0.00035 -0.00035 2.04110 R6 2.02201 0.00667 0.00000 0.01738 0.01738 2.03938 R7 2.56096 -0.02151 0.00000 -0.03905 -0.03905 2.52191 R8 2.02201 0.00450 0.00000 0.01171 0.01171 2.03372 R9 2.02201 0.00416 0.00000 0.01085 0.01085 2.03286 A1 2.10092 0.00688 0.00000 0.03361 0.03361 2.13453 A2 2.18683 -0.00856 0.00000 -0.03699 -0.03699 2.14985 A3 1.99543 0.00169 0.00000 0.00338 0.00338 1.99881 A4 2.16114 -0.00006 0.00000 -0.00037 -0.00037 2.16078 A5 2.14759 -0.00019 0.00000 -0.00112 -0.00112 2.14648 A6 1.97445 0.00025 0.00000 0.00149 0.00149 1.97593 A7 2.09241 -0.00936 0.00000 -0.05264 -0.05264 2.03977 A8 2.09836 0.00257 0.00000 0.01108 0.01108 2.10943 A9 2.09241 0.00680 0.00000 0.04156 0.04156 2.13398 A10 2.09836 0.00569 0.00000 0.03314 0.03314 2.13149 A11 2.09241 0.00385 0.00000 0.02244 0.02244 2.11485 A12 2.09241 -0.00954 0.00000 -0.05558 -0.05558 2.03684 D1 3.14157 0.00000 0.00000 0.00006 0.00006 -3.14155 D2 0.00008 0.00000 0.00000 -0.00005 -0.00005 0.00002 D3 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D4 -3.14147 0.00000 0.00000 -0.00012 -0.00012 -3.14158 D5 0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 D6 3.14159 0.00000 0.00000 0.00002 0.00002 -3.14157 D7 -3.14155 0.00000 0.00000 -0.00003 -0.00003 -3.14158 D8 0.00005 0.00000 0.00000 -0.00004 -0.00004 0.00001 D9 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 D10 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.049411 0.000450 NO RMS Force 0.010247 0.000300 NO Maximum Displacement 0.226702 0.001800 NO RMS Displacement 0.067416 0.001200 NO Predicted change in Energy=-6.032036D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.707799 0.604918 -0.000009 2 6 0 1.449057 -0.496710 0.000123 3 1 0 1.039756 -1.496626 0.000401 4 1 0 2.529012 -0.478771 -0.000056 5 1 0 1.147469 1.603442 -0.000330 6 6 0 -0.743967 0.585702 0.000244 7 1 0 -1.218951 -0.383344 0.000581 8 6 0 -1.443641 1.722118 0.000071 9 1 0 -0.967577 2.687294 -0.000264 10 1 0 -2.519349 1.713710 0.000265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327797 0.000000 3 H 2.127600 1.080444 0.000000 4 H 2.119244 1.080104 1.803860 0.000000 5 H 1.091037 2.121696 3.101939 2.498854 0.000000 6 C 1.451893 2.445602 2.741853 3.441728 2.147865 7 H 2.165417 2.670415 2.518165 3.749178 3.089865 8 C 2.424217 3.645668 4.065412 4.541572 2.593826 9 H 2.672672 3.997249 4.640536 4.717001 2.376585 10 H 3.412317 4.542488 4.793066 5.503900 3.668476 6 7 8 9 10 6 C 0.000000 7 H 1.079195 0.000000 8 C 1.334535 2.117417 0.000000 9 H 2.113455 3.080910 1.076198 0.000000 10 H 2.103422 2.467523 1.075741 1.831901 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.590308 -0.400959 0.000008 2 6 0 -1.822340 0.094159 -0.000004 3 1 0 -2.045310 1.151346 -0.000042 4 1 0 -2.705785 -0.527250 0.000007 5 1 0 -0.393246 -1.474051 0.000008 6 6 0 0.600045 0.430338 0.000007 7 1 0 0.448758 1.498876 0.000024 8 6 0 1.817212 -0.116918 -0.000007 9 1 0 1.965432 -1.182860 -0.000023 10 1 0 2.702496 0.494220 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 41.6156866 4.5451027 4.0975809 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 70.3724587246 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: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise1\Reactants\trans-butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.000000 0.000000 -0.006352 Ang= -0.73 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) = 0.466026686224E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006874543 0.004794049 -0.000003306 2 6 0.006868725 -0.007110357 -0.000000669 3 1 0.000253272 -0.000582512 0.000001246 4 1 0.000705539 -0.000586242 -0.000000056 5 1 0.004134664 0.001047458 0.000000070 6 6 -0.006910104 0.003601672 0.000000556 7 1 -0.003692921 -0.005955818 0.000002062 8 6 -0.002506409 -0.003686657 0.000001472 9 1 -0.002989736 0.004021173 -0.000000521 10 1 -0.002737572 0.004457233 -0.000000855 ------------------------------------------------------------------- Cartesian Forces: Max 0.007110357 RMS 0.003509941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018802831 RMS 0.004847802 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= -4.75D-03 DEPred=-6.03D-03 R= 7.87D-01 TightC=F SS= 1.41D+00 RLast= 2.05D-01 DXNew= 5.0454D-01 6.1390D-01 Trust test= 7.87D-01 RLast= 2.05D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01524 0.01690 0.02681 0.02681 Eigenvalues --- 0.02945 0.02945 0.14206 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16320 0.21230 0.22178 Eigenvalues --- 0.33936 0.35186 0.35915 0.35976 0.37212 Eigenvalues --- 0.37230 0.40320 0.55312 0.64265 RFO step: Lambda=-1.24959752D-03 EMin= 2.36824115D-03 Quartic linear search produced a step of -0.17878. Iteration 1 RMS(Cart)= 0.03171535 RMS(Int)= 0.00032973 Iteration 2 RMS(Cart)= 0.00034155 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50917 0.01124 0.00253 0.01156 0.01409 2.52326 R2 2.06176 0.00262 0.00122 0.00413 0.00534 2.06710 R3 2.74368 0.01880 0.02977 0.00048 0.03024 2.77392 R4 2.04174 0.00044 0.00009 0.00086 0.00095 2.04269 R5 2.04110 0.00070 0.00006 0.00147 0.00154 2.04264 R6 2.03938 0.00697 -0.00311 0.02072 0.01762 2.05700 R7 2.52191 0.00840 0.00698 0.00099 0.00798 2.52988 R8 2.03372 0.00228 -0.00209 0.00866 0.00657 2.04028 R9 2.03286 0.00270 -0.00194 0.00931 0.00737 2.04023 A1 2.13453 -0.00378 -0.00601 -0.00730 -0.01331 2.12122 A2 2.14985 0.00063 0.00661 -0.00999 -0.00338 2.14647 A3 1.99881 0.00315 -0.00060 0.01729 0.01669 2.01550 A4 2.16078 0.00021 0.00007 0.00095 0.00102 2.16179 A5 2.14648 0.00050 0.00020 0.00217 0.00237 2.14884 A6 1.97593 -0.00072 -0.00027 -0.00312 -0.00339 1.97255 A7 2.03977 -0.00283 0.00941 -0.02799 -0.01858 2.02120 A8 2.10943 0.00707 -0.00198 0.02991 0.02793 2.13737 A9 2.13398 -0.00424 -0.00743 -0.00192 -0.00936 2.12462 A10 2.13149 0.00301 -0.00592 0.02704 0.02111 2.15261 A11 2.11485 0.00305 -0.00401 0.02343 0.01942 2.13427 A12 2.03684 -0.00606 0.00994 -0.05046 -0.04053 1.99631 D1 -3.14155 0.00000 -0.00001 0.00001 0.00000 -3.14155 D2 0.00002 0.00000 0.00001 -0.00004 -0.00003 -0.00001 D3 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D4 -3.14158 0.00000 0.00002 -0.00008 -0.00006 3.14155 D5 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00003 D6 -3.14157 0.00000 0.00000 0.00000 0.00000 -3.14157 D7 -3.14158 0.00000 0.00001 -0.00003 -0.00003 3.14158 D8 0.00001 0.00000 0.00001 -0.00003 -0.00003 -0.00002 D9 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D10 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.018803 0.000450 NO RMS Force 0.004848 0.000300 NO Maximum Displacement 0.110268 0.001800 NO RMS Displacement 0.031755 0.001200 NO Predicted change in Energy=-8.740905D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727850 0.607504 0.000000 2 6 0 1.460033 -0.509101 0.000135 3 1 0 1.039680 -1.504964 0.000426 4 1 0 2.540946 -0.506572 -0.000082 5 1 0 1.193759 1.597185 -0.000339 6 6 0 -0.740031 0.600587 0.000239 7 1 0 -1.209268 -0.381597 0.000564 8 6 0 -1.463911 1.726760 0.000075 9 1 0 -1.025928 2.713604 -0.000248 10 1 0 -2.543520 1.718328 0.000256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335252 0.000000 3 H 2.135360 1.080944 0.000000 4 H 2.128023 1.080917 1.802939 0.000000 5 H 1.093864 2.123050 3.105973 2.498141 0.000000 6 C 1.467898 2.464079 2.756940 3.462747 2.175489 7 H 2.175028 2.672344 2.513906 3.752296 3.112895 8 C 2.461006 3.680831 4.088033 4.585483 2.660827 9 H 2.740692 4.070114 4.697133 4.805427 2.484633 10 H 3.454821 4.581471 4.819641 5.549953 3.739242 6 7 8 9 10 6 C 0.000000 7 H 1.088516 0.000000 8 C 1.338756 2.123679 0.000000 9 H 2.132271 3.100627 1.079672 0.000000 10 H 2.121772 2.487954 1.079642 1.814844 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.604699 -0.411100 0.000014 2 6 0 -1.837173 0.102618 0.000000 3 1 0 -2.047768 1.162849 -0.000025 4 1 0 -2.730616 -0.505775 -0.000035 5 1 0 -0.435288 -1.491766 -0.000003 6 6 0 0.606642 0.417982 0.000004 7 1 0 0.444191 1.494308 0.000010 8 6 0 1.837609 -0.108314 -0.000006 9 1 0 2.028549 -1.170968 -0.000013 10 1 0 2.726660 0.504234 -0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 41.6324931 4.4486216 4.0191564 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 70.0701160911 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: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise1\Reactants\trans-butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000420 Ang= -0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.456302755050E-01 A.U. after 11 cycles NFock= 10 Conv=0.72D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001034465 -0.000658827 -0.000002719 2 6 0.000040759 0.000759936 -0.000003415 3 1 0.000079745 0.000204478 0.000001460 4 1 -0.000233793 0.000043987 0.000001619 5 1 0.000710669 -0.000573328 0.000001460 6 6 -0.001068458 0.005656002 0.000000299 7 1 -0.001558843 -0.001474874 0.000000635 8 6 0.002460111 -0.006079996 0.000000946 9 1 -0.001129484 0.000614095 0.000000197 10 1 -0.000335172 0.001508526 -0.000000482 ------------------------------------------------------------------- Cartesian Forces: Max 0.006079996 RMS 0.001710930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003867230 RMS 0.001015021 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -9.72D-04 DEPred=-8.74D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 7.60D-02 DXNew= 8.4853D-01 2.2807D-01 Trust test= 1.11D+00 RLast= 7.60D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01529 0.01669 0.02681 0.02681 Eigenvalues --- 0.02945 0.02945 0.10540 0.16000 0.16000 Eigenvalues --- 0.16000 0.16055 0.16309 0.20822 0.22126 Eigenvalues --- 0.34026 0.35095 0.35898 0.35950 0.37230 Eigenvalues --- 0.37261 0.38277 0.55638 0.74198 RFO step: Lambda=-1.28128084D-04 EMin= 2.36824116D-03 Quartic linear search produced a step of 0.16256. Iteration 1 RMS(Cart)= 0.00934322 RMS(Int)= 0.00005810 Iteration 2 RMS(Cart)= 0.00005816 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52326 -0.00091 0.00229 -0.00329 -0.00100 2.52226 R2 2.06710 -0.00022 0.00087 -0.00136 -0.00049 2.06662 R3 2.77392 0.00163 0.00492 -0.00163 0.00329 2.77721 R4 2.04269 -0.00022 0.00015 -0.00082 -0.00066 2.04203 R5 2.04264 -0.00023 0.00025 -0.00089 -0.00064 2.04199 R6 2.05700 0.00200 0.00286 0.00608 0.00894 2.06594 R7 2.52988 -0.00387 0.00130 -0.01062 -0.00932 2.52056 R8 2.04028 0.00010 0.00107 0.00038 0.00145 2.04173 R9 2.04023 0.00032 0.00120 0.00101 0.00221 2.04244 A1 2.12122 -0.00102 -0.00216 -0.00529 -0.00745 2.11377 A2 2.14647 0.00021 -0.00055 -0.00020 -0.00075 2.14572 A3 2.01550 0.00081 0.00271 0.00548 0.00820 2.02370 A4 2.16179 0.00002 0.00017 0.00009 0.00026 2.16205 A5 2.14884 -0.00006 0.00039 -0.00061 -0.00023 2.14862 A6 1.97255 0.00003 -0.00055 0.00052 -0.00003 1.97252 A7 2.02120 0.00011 -0.00302 0.00097 -0.00205 2.01915 A8 2.13737 0.00136 0.00454 0.00626 0.01080 2.14817 A9 2.12462 -0.00147 -0.00152 -0.00723 -0.00875 2.11587 A10 2.15261 0.00072 0.00343 0.00572 0.00915 2.16175 A11 2.13427 0.00118 0.00316 0.00886 0.01202 2.14629 A12 1.99631 -0.00190 -0.00659 -0.01458 -0.02117 1.97515 D1 -3.14155 0.00000 0.00000 -0.00009 -0.00009 3.14155 D2 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D3 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D4 3.14155 0.00000 -0.00001 0.00009 0.00008 -3.14156 D5 0.00003 0.00000 0.00000 -0.00005 -0.00005 -0.00003 D6 -3.14157 0.00000 0.00000 -0.00004 -0.00004 3.14157 D7 3.14158 0.00000 0.00000 0.00003 0.00003 -3.14158 D8 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00002 D9 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D10 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003867 0.000450 NO RMS Force 0.001015 0.000300 NO Maximum Displacement 0.035238 0.001800 NO RMS Displacement 0.009332 0.001200 NO Predicted change in Energy=-8.011425D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733230 0.608718 -0.000045 2 6 0 1.460785 -0.510274 0.000115 3 1 0 1.036966 -1.504286 0.000456 4 1 0 2.541360 -0.511693 -0.000049 5 1 0 1.210209 1.592823 -0.000348 6 6 0 -0.736406 0.606396 0.000224 7 1 0 -1.208753 -0.379547 0.000543 8 6 0 -1.466202 1.722854 0.000085 9 1 0 -1.044576 2.717629 -0.000230 10 1 0 -2.547006 1.719114 0.000276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334720 0.000000 3 H 2.134723 1.080594 0.000000 4 H 2.127123 1.080576 1.802344 0.000000 5 H 1.093606 2.117972 3.101951 2.490171 0.000000 6 C 1.469638 2.464671 2.756779 3.463217 2.182282 7 H 2.178983 2.672737 2.511632 3.752441 3.121157 8 C 2.465522 3.681591 4.084151 4.588437 2.679568 9 H 2.758278 4.086097 4.707163 4.825707 2.519770 10 H 3.463081 4.586127 4.820287 5.555895 3.759337 6 7 8 9 10 6 C 0.000000 7 H 1.093249 0.000000 8 C 1.333822 2.118106 0.000000 9 H 2.133606 3.101524 1.080437 0.000000 10 H 2.125185 2.489036 1.080811 1.803976 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.608049 -0.413531 -0.000013 2 6 0 -1.837498 0.106021 0.000000 3 1 0 -2.043094 1.166876 0.000022 4 1 0 -2.733495 -0.497994 0.000025 5 1 0 -0.452042 -1.495952 0.000009 6 6 0 0.608171 0.411481 -0.000003 7 1 0 0.447297 1.492829 -0.000009 8 6 0 1.838057 -0.104718 0.000005 9 1 0 2.045897 -1.164976 0.000009 10 1 0 2.731354 0.503699 0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 41.7915392 4.4401604 4.0137209 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 70.0545218457 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: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise1\Reactants\trans-butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000386 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.455520529740E-01 A.U. after 11 cycles NFock= 10 Conv=0.20D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000294584 -0.000022076 0.000003258 2 6 0.000060661 -0.000030321 0.000002302 3 1 0.000027015 -0.000026512 -0.000001345 4 1 -0.000015380 0.000006596 -0.000001150 5 1 -0.000258211 -0.000042348 -0.000001555 6 6 0.001382571 -0.000827097 -0.000001812 7 1 -0.000177883 -0.000092570 0.000000225 8 6 -0.000652716 0.000646953 -0.000000038 9 1 -0.000123657 0.000144693 -0.000000036 10 1 0.000052184 0.000242682 0.000000150 ------------------------------------------------------------------- Cartesian Forces: Max 0.001382571 RMS 0.000353096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001262009 RMS 0.000262410 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.82D-05 DEPred=-8.01D-05 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 3.44D-02 DXNew= 8.4853D-01 1.0322D-01 Trust test= 9.76D-01 RLast= 3.44D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01523 0.01657 0.02681 0.02681 Eigenvalues --- 0.02945 0.02945 0.09377 0.16000 0.16000 Eigenvalues --- 0.16008 0.16081 0.16472 0.21176 0.22066 Eigenvalues --- 0.34126 0.34834 0.35918 0.35962 0.37218 Eigenvalues --- 0.37291 0.40794 0.57426 0.73222 RFO step: Lambda=-5.31136930D-06 EMin= 2.36824113D-03 Quartic linear search produced a step of -0.04381. Iteration 1 RMS(Cart)= 0.00149286 RMS(Int)= 0.00000096 Iteration 2 RMS(Cart)= 0.00000110 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52226 0.00008 0.00004 0.00006 0.00010 2.52236 R2 2.06662 -0.00015 0.00002 -0.00046 -0.00044 2.06617 R3 2.77721 -0.00048 -0.00014 -0.00130 -0.00145 2.77577 R4 2.04203 0.00001 0.00003 -0.00002 0.00001 2.04204 R5 2.04199 -0.00002 0.00003 -0.00009 -0.00006 2.04193 R6 2.06594 0.00016 -0.00039 0.00111 0.00071 2.06666 R7 2.52056 0.00126 0.00041 0.00154 0.00195 2.52251 R8 2.04173 0.00008 -0.00006 0.00033 0.00026 2.04199 R9 2.04244 -0.00005 -0.00010 0.00003 -0.00007 2.04237 A1 2.11377 0.00009 0.00033 0.00017 0.00050 2.11426 A2 2.14572 0.00026 0.00003 0.00110 0.00114 2.14686 A3 2.02370 -0.00035 -0.00036 -0.00127 -0.00163 2.02206 A4 2.16205 0.00005 -0.00001 0.00034 0.00033 2.16238 A5 2.14862 -0.00003 0.00001 -0.00022 -0.00021 2.14841 A6 1.97252 -0.00002 0.00000 -0.00012 -0.00012 1.97240 A7 2.01915 0.00018 0.00009 0.00088 0.00097 2.02012 A8 2.14817 -0.00011 -0.00047 0.00033 -0.00014 2.14802 A9 2.11587 -0.00007 0.00038 -0.00121 -0.00082 2.11504 A10 2.16175 0.00007 -0.00040 0.00109 0.00069 2.16245 A11 2.14629 0.00021 -0.00053 0.00222 0.00169 2.14798 A12 1.97515 -0.00028 0.00093 -0.00331 -0.00238 1.97276 D1 3.14155 0.00000 0.00000 0.00007 0.00007 -3.14156 D2 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D4 -3.14156 0.00000 0.00000 -0.00007 -0.00007 3.14156 D5 -0.00003 0.00000 0.00000 0.00004 0.00004 0.00001 D6 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159 D7 -3.14158 0.00000 0.00000 -0.00003 -0.00003 3.14157 D8 0.00002 0.00000 0.00000 -0.00005 -0.00005 -0.00003 D9 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D10 3.14159 0.00000 0.00000 0.00001 0.00002 -3.14158 D11 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001262 0.000450 NO RMS Force 0.000262 0.000300 YES Maximum Displacement 0.004675 0.001800 NO RMS Displacement 0.001493 0.001200 NO Predicted change in Energy=-2.819816D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732766 0.607681 -0.000011 2 6 0 1.461432 -0.510652 0.000133 3 1 0 1.038894 -1.505218 0.000441 4 1 0 2.541973 -0.510802 -0.000074 5 1 0 1.208205 1.592273 -0.000352 6 6 0 -0.736106 0.605611 0.000229 7 1 0 -1.209736 -0.380134 0.000551 8 6 0 -1.466116 1.723162 0.000079 9 1 0 -1.044815 2.718225 -0.000232 10 1 0 -2.546890 1.721588 0.000262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334774 0.000000 3 H 2.134960 1.080601 0.000000 4 H 2.127025 1.080541 1.802251 0.000000 5 H 1.093372 2.118116 3.102114 2.490353 0.000000 6 C 1.468873 2.464795 2.757938 3.462972 2.180332 7 H 2.179242 2.674355 2.514389 3.753985 3.120390 8 C 2.465640 3.682453 4.086259 4.588614 2.677523 9 H 2.759382 4.087410 4.709492 4.826144 2.518704 10 H 3.463659 4.587977 4.823911 5.556986 3.757321 6 7 8 9 10 6 C 0.000000 7 H 1.093627 0.000000 8 C 1.334855 2.118865 0.000000 9 H 2.135050 3.102746 1.080576 0.000000 10 H 2.127050 2.491027 1.080774 1.802641 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.607894 -0.412763 0.000008 2 6 0 -1.838015 0.105333 0.000002 3 1 0 -2.045231 1.165880 -0.000005 4 1 0 -2.733132 -0.499924 -0.000022 5 1 0 -0.450085 -1.494687 -0.000012 6 6 0 0.607641 0.411897 -0.000001 7 1 0 0.447687 1.493764 0.000000 8 6 0 1.838438 -0.104798 -0.000002 9 1 0 2.046957 -1.165065 0.000001 10 1 0 2.732781 0.502017 -0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 41.8191519 4.4383168 4.0124687 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 70.0498337577 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: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise1\Reactants\trans-butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000099 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) = 0.455492043756E-01 A.U. after 9 cycles NFock= 8 Conv=0.14D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005903 -0.000057980 -0.000002704 2 6 0.000009414 0.000010506 -0.000001499 3 1 0.000001866 0.000002059 0.000000775 4 1 0.000008000 0.000005841 0.000000982 5 1 -0.000033363 0.000058807 0.000001111 6 6 -0.000034810 0.000088039 0.000001734 7 1 -0.000072734 0.000100805 -0.000000255 8 6 0.000022077 -0.000211268 0.000000222 9 1 -0.000004895 -0.000015250 -0.000000075 10 1 0.000110347 0.000018440 -0.000000290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000211268 RMS 0.000054954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000243948 RMS 0.000064064 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.85D-06 DEPred=-2.82D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 4.66D-03 DXNew= 8.4853D-01 1.3986D-02 Trust test= 1.01D+00 RLast= 4.66D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.01522 0.01659 0.02681 0.02681 Eigenvalues --- 0.02945 0.02945 0.09549 0.13793 0.16000 Eigenvalues --- 0.16009 0.16017 0.16537 0.20427 0.21718 Eigenvalues --- 0.34106 0.35332 0.35918 0.35965 0.36985 Eigenvalues --- 0.37286 0.40971 0.60992 0.82334 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.31528162D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01067 -0.01067 Iteration 1 RMS(Cart)= 0.00079065 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52236 0.00000 0.00000 0.00004 0.00004 2.52240 R2 2.06617 0.00004 0.00000 0.00010 0.00010 2.06627 R3 2.77577 -0.00002 -0.00002 -0.00004 -0.00005 2.77572 R4 2.04204 0.00000 0.00000 0.00000 0.00000 2.04204 R5 2.04193 0.00001 0.00000 0.00003 0.00003 2.04195 R6 2.06666 -0.00006 0.00001 -0.00014 -0.00013 2.06652 R7 2.52251 -0.00024 0.00002 -0.00022 -0.00020 2.52231 R8 2.04199 -0.00002 0.00000 -0.00003 -0.00002 2.04197 R9 2.04237 -0.00011 0.00000 -0.00031 -0.00031 2.04206 A1 2.11426 0.00001 0.00001 0.00018 0.00019 2.11445 A2 2.14686 0.00009 0.00001 0.00052 0.00053 2.14739 A3 2.02206 -0.00010 -0.00002 -0.00070 -0.00072 2.02135 A4 2.16238 0.00001 0.00000 0.00006 0.00006 2.16244 A5 2.14841 -0.00001 0.00000 -0.00006 -0.00006 2.14835 A6 1.97240 0.00000 0.00000 0.00000 0.00000 1.97240 A7 2.02012 0.00016 0.00001 0.00099 0.00100 2.02112 A8 2.14802 -0.00009 0.00000 -0.00044 -0.00044 2.14758 A9 2.11504 -0.00007 -0.00001 -0.00055 -0.00056 2.11448 A10 2.16245 -0.00001 0.00001 -0.00008 -0.00007 2.16237 A11 2.14798 0.00003 0.00002 0.00022 0.00024 2.14822 A12 1.97276 -0.00001 -0.00003 -0.00014 -0.00017 1.97259 D1 -3.14156 0.00000 0.00000 -0.00005 -0.00005 3.14157 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D4 3.14156 0.00000 0.00000 0.00006 0.00006 -3.14157 D5 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D6 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D7 3.14157 0.00000 0.00000 0.00003 0.00003 -3.14159 D8 -0.00003 0.00000 0.00000 0.00005 0.00004 0.00002 D9 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D10 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14158 D11 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000244 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.002366 0.001800 NO RMS Displacement 0.000791 0.001200 YES Predicted change in Energy=-2.334015D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732444 0.607318 -0.000035 2 6 0 1.461710 -0.510651 0.000119 3 1 0 1.039754 -1.505464 0.000445 4 1 0 2.542265 -0.510165 -0.000054 5 1 0 1.207201 1.592295 -0.000347 6 6 0 -0.736400 0.605251 0.000230 7 1 0 -1.210988 -0.379955 0.000549 8 6 0 -1.465858 1.723035 0.000084 9 1 0 -1.044049 2.717870 -0.000235 10 1 0 -2.546470 1.722201 0.000269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334797 0.000000 3 H 2.135015 1.080602 0.000000 4 H 2.127022 1.080555 1.802264 0.000000 5 H 1.093423 2.118291 3.102281 2.490528 0.000000 6 C 1.468845 2.465142 2.758594 3.463206 2.179873 7 H 2.179825 2.675892 2.516468 3.755511 3.120483 8 C 2.465229 3.682392 4.086722 4.588271 2.676255 9 H 2.758687 4.086829 4.709435 4.825127 2.516952 10 H 3.463270 4.588151 4.824814 5.556859 3.755919 6 7 8 9 10 6 C 0.000000 7 H 1.093556 0.000000 8 C 1.334748 2.118379 0.000000 9 H 2.134902 3.102320 1.080564 0.000000 10 H 2.126953 2.490497 1.080612 1.802394 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.607774 -0.412389 -0.000007 2 6 0 -1.838173 0.105105 0.000000 3 1 0 -2.045980 1.165537 0.000007 4 1 0 -2.732963 -0.500659 0.000015 5 1 0 -0.449216 -1.494255 0.000006 6 6 0 0.607763 0.412218 0.000001 7 1 0 0.448936 1.494179 -0.000005 8 6 0 1.838218 -0.105016 0.000002 9 1 0 2.046157 -1.165384 0.000002 10 1 0 2.732860 0.501069 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 41.8222115 4.4384355 4.0125939 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 70.0506628112 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: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise1\Reactants\trans-butadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000008 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) = 0.455489429694E-01 A.U. after 9 cycles NFock= 8 Conv=0.23D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018534 -0.000090980 0.000002197 2 6 -0.000036385 0.000056390 0.000001000 3 1 -0.000004575 0.000011065 -0.000000586 4 1 0.000000760 0.000005748 -0.000000659 5 1 0.000012341 0.000026717 -0.000000877 6 6 -0.000005631 -0.000019606 -0.000001532 7 1 0.000000668 0.000031323 0.000000301 8 6 -0.000010323 -0.000039738 -0.000000288 9 1 -0.000000246 0.000010887 0.000000143 10 1 0.000024859 0.000008195 0.000000301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090980 RMS 0.000024539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083275 RMS 0.000018423 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.61D-07 DEPred=-2.33D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 1.62D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00237 0.01521 0.01660 0.02681 0.02681 Eigenvalues --- 0.02945 0.02945 0.09376 0.12565 0.16002 Eigenvalues --- 0.16013 0.16121 0.16526 0.19914 0.21809 Eigenvalues --- 0.34098 0.35065 0.35922 0.35981 0.36693 Eigenvalues --- 0.37469 0.41112 0.64501 0.79306 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.71907329D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13609 -0.13406 -0.00203 Iteration 1 RMS(Cart)= 0.00013644 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52240 -0.00008 0.00001 -0.00015 -0.00014 2.52226 R2 2.06627 0.00003 0.00001 0.00009 0.00010 2.06637 R3 2.77572 -0.00001 -0.00001 -0.00001 -0.00002 2.77570 R4 2.04204 -0.00001 0.00000 -0.00002 -0.00002 2.04202 R5 2.04195 0.00000 0.00000 0.00000 0.00001 2.04196 R6 2.06652 -0.00003 -0.00002 -0.00007 -0.00009 2.06644 R7 2.52231 -0.00003 -0.00002 0.00001 -0.00001 2.52230 R8 2.04197 0.00001 0.00000 0.00004 0.00003 2.04200 R9 2.04206 -0.00002 -0.00004 -0.00005 -0.00009 2.04197 A1 2.11445 0.00000 0.00003 -0.00003 0.00000 2.11445 A2 2.14739 0.00001 0.00007 0.00001 0.00008 2.14747 A3 2.02135 0.00000 -0.00010 0.00002 -0.00008 2.02127 A4 2.16244 -0.00001 0.00001 -0.00006 -0.00005 2.16239 A5 2.14835 0.00000 -0.00001 -0.00001 -0.00002 2.14833 A6 1.97240 0.00001 0.00000 0.00006 0.00006 1.97247 A7 2.02112 0.00002 0.00014 0.00006 0.00019 2.02131 A8 2.14758 -0.00002 -0.00006 -0.00004 -0.00010 2.14749 A9 2.11448 -0.00001 -0.00008 -0.00002 -0.00010 2.11439 A10 2.16237 0.00000 -0.00001 0.00001 0.00001 2.16238 A11 2.14822 0.00001 0.00004 0.00005 0.00008 2.14830 A12 1.97259 -0.00001 -0.00003 -0.00006 -0.00009 1.97250 D1 3.14157 0.00000 -0.00001 0.00005 0.00005 -3.14157 D2 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D3 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 D4 -3.14157 0.00000 0.00001 -0.00006 -0.00005 3.14157 D5 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00002 D6 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D7 -3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14158 D8 0.00002 0.00000 0.00001 -0.00005 -0.00004 -0.00002 D9 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 D10 3.14158 0.00000 0.00000 0.00003 0.00002 -3.14158 D11 -3.14159 0.00000 0.00000 -0.00002 -0.00002 3.14158 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000374 0.001800 YES RMS Displacement 0.000136 0.001200 YES Predicted change in Energy=-1.513314D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3348 -DE/DX = -0.0001 ! ! R2 R(1,5) 1.0934 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4688 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0806 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0806 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0936 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3347 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0806 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0806 -DE/DX = 0.0 ! ! A1 A(2,1,5) 121.149 -DE/DX = 0.0 ! ! A2 A(2,1,6) 123.0363 -DE/DX = 0.0 ! ! A3 A(5,1,6) 115.8147 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.8986 -DE/DX = 0.0 ! ! A5 A(1,2,4) 123.0912 -DE/DX = 0.0 ! ! A6 A(3,2,4) 113.0102 -DE/DX = 0.0 ! ! A7 A(1,6,7) 115.8014 -DE/DX = 0.0 ! ! A8 A(1,6,8) 123.0475 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.151 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.8949 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.084 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.0211 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -180.0013 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -0.0002 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 0.0002 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 180.0013 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -0.001 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -180.0004 -DE/DX = 0.0 ! ! D7 D(5,1,6,7) 180.0004 -DE/DX = 0.0 ! ! D8 D(5,1,6,8) 0.001 -DE/DX = 0.0 ! ! D9 D(1,6,8,9) -0.0002 -DE/DX = 0.0 ! ! D10 D(1,6,8,10) -180.0006 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 180.0004 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.732444 0.607318 -0.000035 2 6 0 1.461710 -0.510651 0.000119 3 1 0 1.039754 -1.505464 0.000445 4 1 0 2.542265 -0.510165 -0.000054 5 1 0 1.207201 1.592295 -0.000347 6 6 0 -0.736400 0.605251 0.000230 7 1 0 -1.210988 -0.379955 0.000549 8 6 0 -1.465858 1.723035 0.000084 9 1 0 -1.044049 2.717870 -0.000235 10 1 0 -2.546470 1.722201 0.000269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334797 0.000000 3 H 2.135015 1.080602 0.000000 4 H 2.127022 1.080555 1.802264 0.000000 5 H 1.093423 2.118291 3.102281 2.490528 0.000000 6 C 1.468845 2.465142 2.758594 3.463206 2.179873 7 H 2.179825 2.675892 2.516468 3.755511 3.120483 8 C 2.465229 3.682392 4.086722 4.588271 2.676255 9 H 2.758687 4.086829 4.709435 4.825127 2.516952 10 H 3.463270 4.588151 4.824814 5.556859 3.755919 6 7 8 9 10 6 C 0.000000 7 H 1.093556 0.000000 8 C 1.334748 2.118379 0.000000 9 H 2.134902 3.102320 1.080564 0.000000 10 H 2.126953 2.490497 1.080612 1.802394 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.607774 -0.412389 -0.000007 2 6 0 -1.838173 0.105105 0.000000 3 1 0 -2.045980 1.165537 0.000007 4 1 0 -2.732963 -0.500659 0.000015 5 1 0 -0.449216 -1.494255 0.000006 6 6 0 0.607763 0.412218 0.000001 7 1 0 0.448936 1.494179 -0.000005 8 6 0 1.838218 -0.105016 0.000002 9 1 0 2.046157 -1.165384 0.000002 10 1 0 2.732860 0.501069 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 41.8222115 4.4384355 4.0125939 ********************************************************************** 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 -- -1.03286 -0.95391 -0.77797 -0.71714 -0.58524 Alpha occ. eigenvalues -- -0.57802 -0.49600 -0.48224 -0.43928 -0.43387 Alpha occ. eigenvalues -- -0.35201 Alpha virt. eigenvalues -- 0.00929 0.07329 0.16012 0.19179 0.20968 Alpha virt. eigenvalues -- 0.21261 0.21870 0.23050 0.23438 0.23458 Alpha virt. eigenvalues -- 0.23991 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03286 -0.95391 -0.77797 -0.71714 -0.58524 1 1 C 1S 0.51738 -0.30209 -0.26649 0.31690 0.09944 2 1PX 0.01802 0.26656 -0.29014 -0.00387 -0.21655 3 1PY 0.09290 -0.03127 -0.02064 -0.32723 0.27719 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 C 1S 0.35677 -0.48808 0.39299 -0.17146 -0.07761 6 1PX 0.15037 -0.08367 -0.21403 0.15166 0.47131 7 1PY -0.03958 0.05534 0.02750 -0.23923 0.06043 8 1PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 9 3 H 1S 0.13708 -0.19002 0.22370 -0.24128 -0.06316 10 4 H 1S 0.11972 -0.20639 0.27653 -0.08076 -0.32599 11 5 H 1S 0.19693 -0.09843 -0.13045 0.34358 -0.15585 12 6 C 1S 0.51738 0.30208 -0.26638 -0.31699 -0.09947 13 1PX -0.01802 0.26662 0.29014 -0.00368 -0.21644 14 1PY -0.09288 -0.03126 0.02078 -0.32715 0.27726 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.19692 0.09837 -0.13034 -0.34357 0.15589 17 8 C 1S 0.35676 0.48813 0.39287 0.17160 0.07766 18 1PX -0.15038 -0.08370 0.21394 0.15181 0.47129 19 1PY 0.03955 0.05532 -0.02740 -0.23919 0.06068 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.13708 0.19005 0.22360 0.24135 0.06308 22 10 H 1S 0.11971 0.20639 0.27642 0.08086 0.32605 6 7 8 9 10 O O O O O Eigenvalues -- -0.57802 -0.49600 -0.48224 -0.43928 -0.43387 1 1 C 1S 0.03077 0.03572 0.09398 0.00000 -0.04295 2 1PX -0.26266 0.38512 0.13554 -0.00001 -0.21248 3 1PY -0.30373 -0.22329 -0.19552 -0.00001 -0.39750 4 1PZ 0.00000 0.00000 0.00000 0.55220 -0.00001 5 2 C 1S -0.03385 -0.05946 -0.00307 0.00000 -0.01474 6 1PX -0.00524 -0.43053 0.05206 0.00001 0.13350 7 1PY -0.43964 0.05274 0.46829 0.00001 0.29161 8 1PZ 0.00000 0.00001 0.00000 0.44162 -0.00001 9 3 H 1S -0.29799 0.07928 0.33710 0.00000 0.22017 10 4 H 1S 0.14605 0.21547 -0.23233 -0.00001 -0.23795 11 5 H 1S 0.18204 0.23731 0.21202 0.00001 0.29447 12 6 C 1S 0.03083 0.03561 -0.09406 0.00000 -0.04290 13 1PX 0.26274 -0.38495 0.13608 0.00000 0.21239 14 1PY 0.30366 0.22300 -0.19579 0.00001 0.39761 15 1PZ 0.00000 0.00000 0.00000 0.55224 -0.00001 16 7 H 1S 0.18195 0.23707 -0.21234 0.00001 0.29456 17 8 C 1S -0.03389 -0.05940 0.00317 0.00000 -0.01474 18 1PX 0.00498 0.43063 0.05135 0.00000 -0.13348 19 1PY 0.43979 -0.05199 0.46815 -0.00001 -0.29173 20 1PZ 0.00000 0.00000 0.00000 0.44167 -0.00001 21 9 H 1S -0.29814 0.07883 -0.33704 0.00001 0.22023 22 10 H 1S 0.14601 0.21582 0.23195 -0.00001 -0.23803 11 12 13 14 15 O V V V V Eigenvalues -- -0.35201 0.00929 0.07329 0.16012 0.19179 1 1 C 1S 0.00000 0.00000 0.00000 0.27099 -0.00083 2 1PX 0.00000 0.00000 0.00000 0.46466 0.32733 3 1PY 0.00000 0.00000 0.00000 0.35190 -0.28317 4 1PZ 0.42460 -0.44169 -0.56542 0.00000 0.00000 5 2 C 1S 0.00000 0.00000 0.00000 -0.01034 0.11752 6 1PX 0.00001 0.00001 0.00000 0.10047 0.27116 7 1PY 0.00000 0.00000 0.00000 0.09648 -0.24167 8 1PZ 0.56547 0.55226 0.42453 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 -0.10880 0.21048 10 4 H 1S 0.00000 0.00000 0.00000 0.22023 -0.01277 11 5 H 1S 0.00000 0.00000 0.00000 0.08330 -0.34977 12 6 C 1S 0.00000 0.00000 0.00000 -0.27096 0.00056 13 1PX 0.00000 0.00000 0.00000 0.46458 0.32728 14 1PY 0.00000 0.00000 0.00000 0.35205 -0.28333 15 1PZ -0.42455 -0.44160 0.56549 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 -0.08341 0.35015 17 8 C 1S 0.00000 0.00000 0.00000 0.01039 -0.11741 18 1PX 0.00000 0.00000 0.00000 0.10046 0.27105 19 1PY 0.00000 0.00000 0.00000 0.09651 -0.24159 20 1PZ -0.56544 0.55219 -0.42462 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.10878 -0.21057 22 10 H 1S 0.00000 0.00000 0.00000 -0.22030 0.01282 16 17 18 19 20 V V V V V Eigenvalues -- 0.20968 0.21261 0.21870 0.23050 0.23438 1 1 C 1S 0.13913 0.45570 0.22867 0.00305 0.28735 2 1PX 0.06980 -0.09906 -0.29086 0.14191 -0.18587 3 1PY -0.22028 -0.00097 0.16461 0.24353 -0.15568 4 1PZ 0.00000 0.00001 0.00000 0.00000 0.00000 5 2 C 1S -0.03448 -0.25580 -0.01908 0.11642 -0.30061 6 1PX -0.08047 -0.29914 -0.47034 -0.21161 0.01961 7 1PY -0.34275 0.00197 0.08382 -0.34558 0.24972 8 1PZ 0.00000 0.00000 0.00001 0.00000 0.00000 9 3 H 1S 0.37124 0.13585 -0.12917 0.19824 0.00415 10 4 H 1S -0.24157 -0.03590 -0.29889 -0.41053 0.34450 11 5 H 1S -0.32486 -0.32965 0.03020 0.18429 -0.29762 12 6 C 1S 0.14052 -0.45529 0.22898 -0.00222 0.28795 13 1PX -0.06944 -0.09902 0.29082 0.14265 0.18481 14 1PY 0.22029 -0.00071 -0.16470 0.24367 0.15580 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S -0.32582 0.32899 0.03011 -0.18483 -0.29821 17 8 C 1S -0.03511 0.25551 -0.01886 -0.11730 -0.29752 18 1PX 0.08138 -0.29870 0.47084 -0.21132 -0.01765 19 1PY 0.34233 0.00305 -0.08370 -0.34650 -0.25023 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.37113 -0.13458 -0.12939 -0.19841 0.00137 22 10 H 1S -0.24159 0.03509 -0.29940 0.41141 0.34137 21 22 V V Eigenvalues -- 0.23458 0.23991 1 1 C 1S 0.09424 -0.05122 2 1PX 0.10192 -0.17116 3 1PY -0.11627 0.30166 4 1PZ 0.00000 0.00000 5 2 C 1S 0.36407 -0.34978 6 1PX -0.16601 -0.00124 7 1PY 0.17231 -0.17221 8 1PZ 0.00000 0.00000 9 3 H 1S -0.41741 0.36470 10 4 H 1S -0.26697 0.13901 11 5 H 1S -0.17737 0.26955 12 6 C 1S -0.09175 -0.05094 13 1PX 0.10352 0.17128 14 1PY -0.11501 -0.30158 15 1PZ 0.00000 0.00000 16 7 H 1S 0.17488 0.26929 17 8 C 1S -0.36634 -0.34997 18 1PX -0.16574 0.00142 19 1PY 0.17049 0.17239 20 1PZ 0.00000 0.00000 21 9 H 1S 0.41751 0.36498 22 10 H 1S 0.26916 0.13887 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10635 2 1PX 0.02179 0.96659 3 1PY -0.06350 -0.01537 1.06460 4 1PZ 0.00000 0.00000 0.00000 0.97042 5 2 C 1S 0.32485 -0.46304 0.20981 0.00000 1.12055 6 1PX 0.47731 -0.49177 0.27299 0.00001 -0.05713 7 1PY -0.18897 0.26239 0.00668 0.00000 0.02403 8 1PZ -0.00001 0.00000 0.00000 0.96792 0.00000 9 3 H 1S 0.00371 0.01847 -0.01023 0.00000 0.55386 10 4 H 1S -0.01367 0.00302 -0.00905 0.00000 0.55546 11 5 H 1S 0.56226 0.11466 -0.79671 0.00001 -0.01010 12 6 C 1S 0.26459 0.38377 0.27681 0.00000 -0.01541 13 1PX -0.38374 -0.42100 -0.35935 0.00000 0.01068 14 1PY -0.27684 -0.35942 -0.17193 0.00000 -0.00788 15 1PZ 0.00000 0.00000 0.00000 0.24938 0.00000 16 7 H 1S -0.01003 -0.02541 -0.02045 0.00000 -0.01224 17 8 C 1S -0.01540 -0.01068 0.00788 0.00000 0.02574 18 1PX 0.02307 0.02024 0.02109 0.00000 -0.03059 19 1PY 0.01899 0.00219 0.00013 0.00000 0.00743 20 1PZ 0.00000 0.00000 0.00000 0.00762 0.00000 21 9 H 1S -0.02162 -0.02031 -0.01602 0.00000 0.00188 22 10 H 1S 0.05639 0.06566 0.03922 0.00000 -0.00708 6 7 8 9 10 6 1PX 1.05294 7 1PY 0.03727 1.13331 8 1PZ 0.00000 0.00000 1.02958 9 3 H 1S -0.12672 0.80273 0.00000 0.84868 10 4 H 1S -0.65440 -0.47993 0.00001 0.00084 0.84909 11 5 H 1S -0.01671 0.01840 0.00000 0.08866 -0.02147 12 6 C 1S -0.02307 -0.01899 0.00000 -0.02163 0.05639 13 1PX 0.02022 0.00218 0.00000 0.02031 -0.06565 14 1PY 0.02109 0.00011 0.00000 0.01602 -0.03922 15 1PZ 0.00000 0.00000 0.00762 0.00000 0.00000 16 7 H 1S -0.00821 0.00931 0.00000 0.02009 0.00210 17 8 C 1S 0.03059 -0.00743 0.00000 0.00188 -0.00709 18 1PX -0.03365 0.01003 0.00000 -0.00534 0.01177 19 1PY 0.01002 -0.00061 0.00000 0.00214 -0.00208 20 1PZ 0.00000 0.00000 -0.24938 0.00000 0.00000 21 9 H 1S 0.00534 -0.00214 0.00000 0.00089 -0.00339 22 10 H 1S -0.01177 0.00208 0.00000 -0.00339 0.01188 11 12 13 14 15 11 5 H 1S 0.85790 12 6 C 1S -0.01003 1.10635 13 1PX 0.02540 -0.02179 0.96659 14 1PY 0.02046 0.06350 -0.01539 1.06461 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97043 16 7 H 1S 0.06972 0.56221 -0.11480 0.79672 0.00000 17 8 C 1S -0.01223 0.32487 0.46305 -0.20972 0.00000 18 1PX 0.00820 -0.47739 -0.49184 0.27290 0.00000 19 1PY -0.00929 0.18889 0.26228 0.00680 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.96792 21 9 H 1S 0.02007 0.00372 -0.01846 0.01021 0.00000 22 10 H 1S 0.00210 -0.01367 -0.00300 0.00906 0.00000 16 17 18 19 20 16 7 H 1S 0.85789 17 8 C 1S -0.01010 1.12055 18 1PX 0.01671 0.05716 1.05293 19 1PY -0.01841 -0.02402 0.03724 1.13331 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.02958 21 9 H 1S 0.08868 0.55388 0.12689 -0.80269 0.00000 22 10 H 1S -0.02148 0.55545 0.65429 0.48009 0.00000 21 22 21 9 H 1S 0.84868 22 10 H 1S 0.00082 0.84908 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10635 2 1PX 0.00000 0.96659 3 1PY 0.00000 0.00000 1.06460 4 1PZ 0.00000 0.00000 0.00000 0.97042 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12055 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.05294 7 1PY 0.00000 1.13331 8 1PZ 0.00000 0.00000 1.02958 9 3 H 1S 0.00000 0.00000 0.00000 0.84868 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.84909 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85790 12 6 C 1S 0.00000 1.10635 13 1PX 0.00000 0.00000 0.96659 14 1PY 0.00000 0.00000 0.00000 1.06461 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97043 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.85789 17 8 C 1S 0.00000 1.12055 18 1PX 0.00000 0.00000 1.05293 19 1PY 0.00000 0.00000 0.00000 1.13331 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.02958 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 0.84868 22 10 H 1S 0.00000 0.84908 Gross orbital populations: 1 1 1 C 1S 1.10635 2 1PX 0.96659 3 1PY 1.06460 4 1PZ 0.97042 5 2 C 1S 1.12055 6 1PX 1.05294 7 1PY 1.13331 8 1PZ 1.02958 9 3 H 1S 0.84868 10 4 H 1S 0.84909 11 5 H 1S 0.85790 12 6 C 1S 1.10635 13 1PX 0.96659 14 1PY 1.06461 15 1PZ 0.97043 16 7 H 1S 0.85789 17 8 C 1S 1.12055 18 1PX 1.05293 19 1PY 1.13331 20 1PZ 1.02958 21 9 H 1S 0.84868 22 10 H 1S 0.84908 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.107947 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.336381 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.848685 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.849089 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.857899 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.107981 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.857888 0.000000 0.000000 0.000000 8 C 0.000000 4.336369 0.000000 0.000000 9 H 0.000000 0.000000 0.848682 0.000000 10 H 0.000000 0.000000 0.000000 0.849078 Mulliken charges: 1 1 C -0.107947 2 C -0.336381 3 H 0.151315 4 H 0.150911 5 H 0.142101 6 C -0.107981 7 H 0.142112 8 C -0.336369 9 H 0.151318 10 H 0.150922 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034154 2 C -0.034155 6 C 0.034131 8 C -0.034130 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0003 Z= 0.0000 Tot= 0.0003 N-N= 7.005066281118D+01 E-N=-1.132114386371D+02 KE=-1.310173095053D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.032856 -1.012087 2 O -0.953913 -0.926111 3 O -0.777969 -0.766048 4 O -0.717137 -0.705608 5 O -0.585240 -0.533364 6 O -0.578022 -0.533447 7 O -0.496002 -0.437115 8 O -0.482240 -0.473256 9 O -0.439276 -0.401650 10 O -0.433865 -0.427391 11 O -0.352011 -0.334790 12 V 0.009294 -0.244759 13 V 0.073292 -0.205374 14 V 0.160124 -0.167086 15 V 0.191787 -0.168222 16 V 0.209684 -0.212496 17 V 0.212615 -0.200441 18 V 0.218700 -0.133379 19 V 0.230501 -0.175684 20 V 0.234381 -0.191583 21 V 0.234575 -0.210867 22 V 0.239913 -0.186772 Total kinetic energy from orbitals=-1.310173095053D+01 1|1| IMPERIAL COLLEGE-CHWS-126|FOpt|RPM6|ZDO|C4H6|MK2815|03-Nov-2017|0 ||# opt freq rpm6 geom=connectivity pop=full gfprint||Title Card Requi red||0,1|C,0.7324436362,0.6073179735,-0.0000347414|C,1.4617097568,-0.5 106508626,0.0001194386|H,1.0397542676,-1.5054640043,0.0004454172|H,2.5 422645673,-0.5101652152,-0.0000542751|H,1.2072014987,1.592294933,-0.00 03467833|C,-0.7364002017,0.6052507145,0.000229831|H,-1.2109881144,-0.3 799553671,0.0005490505|C,-1.4658582615,1.7230350961,0.0000840459|H,-1. 0440486237,2.7178696344,-0.0002348986|H,-2.5464699253,1.7222012177,0.0 002694952||Version=EM64W-G09RevD.01|State=1-A|HF=0.0455489|RMSD=2.332e -009|RMSF=2.454e-005|Dipole=-0.0000226,-0.0001265,0.000008|PG=C01 [X(C 4H6)]||@ I WOULD TAKE COUNSEL OF MYSELF. I WOULD STOP AND LOOK WITHIN AND LOOKING WITHIN, LOOK BACK, ALSO THAT I MAY LOOK AHEAD WITH CLEARER UNDERSTANDING OF THE WAY I HAVE BEEN MOVING, AND IN WHAT DIRECTION. I NEED TO KNOW IF I AM GOING FORWARD OR RETREATING, WHETHER I HAVE BEEN WASTING, OR ENJOYING THE PRECIOUS MOMENTS OF LIFE. THERE HAVE BEEN FRICTIONS, ANNOYANCES AND SOMETIMES WRATH, BUT WERE THEY BECAUSE I WAS RIGHT AND OTHERS WRONG..... HAVE I HAD MY THOUGHTS TOO SHARPLY FOCUSED ON THAT WHICH PLEASED ME, SERVED MY SELF-ESTEEM, UNDERGIRDED MY SECURITY, OF WHICH I DID NOT INQUIRE WHETHER IT SERVED OR HAMPERED OTHERS..... HAVE I BEEN TRYING TO STOP THE CLOCK TO HOLD THE WORLD IN PERPETUATION OF WHAT WAS AN IS ALREADY SLIPPING AWAY..... HAVE I BEEN CRITICAL OF OTHERS FOR WHAT REALLY NEEDED CHANGING IN ME... LET ME INDEED TAKE COUNSEL OF MYSELF AND SET MY DIRECTIONS STRAIGHT. R.T. WESTON AS ADAPTED BY D. OSBORN 1967 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 Fri Nov 03 16:55:33 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise1\Reactants\trans-butadiene.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7324436362,0.6073179735,-0.0000347414 C,0,1.4617097568,-0.5106508626,0.0001194386 H,0,1.0397542676,-1.5054640043,0.0004454172 H,0,2.5422645673,-0.5101652152,-0.0000542751 H,0,1.2072014987,1.592294933,-0.0003467833 C,0,-0.7364002017,0.6052507145,0.000229831 H,0,-1.2109881144,-0.3799553671,0.0005490505 C,0,-1.4658582615,1.7230350961,0.0000840459 H,0,-1.0440486237,2.7178696344,-0.0002348986 H,0,-2.5464699253,1.7222012177,0.0002694952 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3348 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0934 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4688 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.0806 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.0806 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0936 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.3347 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0806 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0806 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 121.149 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 123.0363 calculate D2E/DX2 analytically ! ! A3 A(5,1,6) 115.8147 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 123.8986 calculate D2E/DX2 analytically ! ! A5 A(1,2,4) 123.0912 calculate D2E/DX2 analytically ! ! A6 A(3,2,4) 113.0102 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 115.8014 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 123.0475 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 121.151 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 123.8949 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 123.084 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 113.0211 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 179.9987 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) -0.0002 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) 0.0002 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,4) -179.9987 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) -0.001 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) 179.9996 calculate D2E/DX2 analytically ! ! D7 D(5,1,6,7) -179.9996 calculate D2E/DX2 analytically ! ! D8 D(5,1,6,8) 0.001 calculate D2E/DX2 analytically ! ! D9 D(1,6,8,9) -0.0002 calculate D2E/DX2 analytically ! ! D10 D(1,6,8,10) 179.9994 calculate D2E/DX2 analytically ! ! D11 D(7,6,8,9) -179.9996 calculate D2E/DX2 analytically ! ! D12 D(7,6,8,10) 0.0001 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 0.732444 0.607318 -0.000035 2 6 0 1.461710 -0.510651 0.000119 3 1 0 1.039754 -1.505464 0.000445 4 1 0 2.542265 -0.510165 -0.000054 5 1 0 1.207201 1.592295 -0.000347 6 6 0 -0.736400 0.605251 0.000230 7 1 0 -1.210988 -0.379955 0.000549 8 6 0 -1.465858 1.723035 0.000084 9 1 0 -1.044049 2.717870 -0.000235 10 1 0 -2.546470 1.722201 0.000269 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334797 0.000000 3 H 2.135015 1.080602 0.000000 4 H 2.127022 1.080555 1.802264 0.000000 5 H 1.093423 2.118291 3.102281 2.490528 0.000000 6 C 1.468845 2.465142 2.758594 3.463206 2.179873 7 H 2.179825 2.675892 2.516468 3.755511 3.120483 8 C 2.465229 3.682392 4.086722 4.588271 2.676255 9 H 2.758687 4.086829 4.709435 4.825127 2.516952 10 H 3.463270 4.588151 4.824814 5.556859 3.755919 6 7 8 9 10 6 C 0.000000 7 H 1.093556 0.000000 8 C 1.334748 2.118379 0.000000 9 H 2.134902 3.102320 1.080564 0.000000 10 H 2.126953 2.490497 1.080612 1.802394 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.607774 -0.412389 -0.000007 2 6 0 -1.838173 0.105105 0.000000 3 1 0 -2.045980 1.165537 0.000007 4 1 0 -2.732963 -0.500659 0.000015 5 1 0 -0.449216 -1.494255 0.000006 6 6 0 0.607763 0.412218 0.000001 7 1 0 0.448936 1.494179 -0.000005 8 6 0 1.838218 -0.105016 0.000002 9 1 0 2.046157 -1.165384 0.000002 10 1 0 2.732860 0.501069 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 41.8222115 4.4384355 4.0125939 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.148526098168 -0.779301931833 -0.000013130938 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -3.473644363388 0.198620401261 -0.000000605780 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H3 Shell 3 S 6 bf 9 - 9 -3.866341410587 2.202546670271 0.000014142943 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H4 Shell 4 S 6 bf 10 - 10 -5.164551531841 -0.946108639403 0.000027682315 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 H5 Shell 5 S 6 bf 11 - 11 -0.848895449762 -2.823732512352 0.000011300363 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 1.148505829202 0.778979234389 0.000001498648 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 0.848366585607 2.823588546203 -0.000009419331 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 3.473729262605 -0.198451159187 0.000004688466 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 3.866677267255 -2.202256505865 0.000003194232 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 5.164356757821 0.946883173367 -0.000001602899 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 70.0506628112 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: "\\icnas1.cc.ic.ac.uk\mk2815\Documents\Chemistry\Laboratories\Year3\ComputationalTS\Exercise1\Reactants\trans-butadiene.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) = 0.455489429694E-01 A.U. after 2 cycles NFock= 1 Conv=0.36D-09 -V/T= 1.0035 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=4.90D-01 Max=4.81D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=6.06D-02 Max=3.48D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=1.10D-02 Max=4.79D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=1.10D-03 Max=6.04D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=9.14D-05 Max=4.20D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=1.05D-05 Max=5.48D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 29 RMS=8.48D-07 Max=5.49D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 6 RMS=9.07D-08 Max=4.17D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 0 RMS=8.46D-09 Max=3.88D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 36.56 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 -- -1.03286 -0.95391 -0.77797 -0.71714 -0.58524 Alpha occ. eigenvalues -- -0.57802 -0.49600 -0.48224 -0.43928 -0.43387 Alpha occ. eigenvalues -- -0.35201 Alpha virt. eigenvalues -- 0.00929 0.07329 0.16012 0.19179 0.20968 Alpha virt. eigenvalues -- 0.21261 0.21870 0.23050 0.23438 0.23458 Alpha virt. eigenvalues -- 0.23991 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03286 -0.95391 -0.77797 -0.71714 -0.58524 1 1 C 1S 0.51738 -0.30209 -0.26649 0.31690 0.09944 2 1PX 0.01802 0.26656 -0.29014 -0.00387 -0.21655 3 1PY 0.09290 -0.03127 -0.02064 -0.32723 0.27719 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 C 1S 0.35677 -0.48808 0.39299 -0.17146 -0.07761 6 1PX 0.15037 -0.08367 -0.21403 0.15166 0.47131 7 1PY -0.03958 0.05534 0.02750 -0.23923 0.06043 8 1PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 9 3 H 1S 0.13708 -0.19002 0.22370 -0.24128 -0.06316 10 4 H 1S 0.11972 -0.20639 0.27653 -0.08076 -0.32599 11 5 H 1S 0.19693 -0.09843 -0.13045 0.34358 -0.15585 12 6 C 1S 0.51738 0.30208 -0.26638 -0.31699 -0.09947 13 1PX -0.01802 0.26662 0.29014 -0.00368 -0.21644 14 1PY -0.09288 -0.03126 0.02078 -0.32715 0.27726 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.19692 0.09837 -0.13034 -0.34357 0.15589 17 8 C 1S 0.35676 0.48813 0.39287 0.17160 0.07766 18 1PX -0.15038 -0.08370 0.21394 0.15181 0.47129 19 1PY 0.03955 0.05532 -0.02740 -0.23919 0.06068 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.13708 0.19005 0.22360 0.24135 0.06308 22 10 H 1S 0.11971 0.20639 0.27642 0.08086 0.32605 6 7 8 9 10 O O O O O Eigenvalues -- -0.57802 -0.49600 -0.48224 -0.43928 -0.43387 1 1 C 1S 0.03077 0.03572 0.09398 0.00000 -0.04295 2 1PX -0.26266 0.38512 0.13554 -0.00001 -0.21248 3 1PY -0.30373 -0.22329 -0.19552 -0.00001 -0.39750 4 1PZ 0.00000 0.00000 0.00000 0.55220 -0.00001 5 2 C 1S -0.03385 -0.05946 -0.00307 0.00000 -0.01474 6 1PX -0.00524 -0.43053 0.05206 0.00001 0.13350 7 1PY -0.43964 0.05274 0.46829 0.00001 0.29161 8 1PZ 0.00000 0.00001 0.00000 0.44162 -0.00001 9 3 H 1S -0.29799 0.07928 0.33710 0.00000 0.22017 10 4 H 1S 0.14605 0.21547 -0.23233 -0.00001 -0.23795 11 5 H 1S 0.18204 0.23731 0.21202 0.00001 0.29447 12 6 C 1S 0.03083 0.03561 -0.09406 0.00000 -0.04290 13 1PX 0.26274 -0.38495 0.13608 0.00000 0.21239 14 1PY 0.30366 0.22300 -0.19579 0.00001 0.39761 15 1PZ 0.00000 0.00000 0.00000 0.55224 -0.00001 16 7 H 1S 0.18195 0.23707 -0.21234 0.00001 0.29456 17 8 C 1S -0.03389 -0.05940 0.00317 0.00000 -0.01474 18 1PX 0.00498 0.43063 0.05135 0.00000 -0.13348 19 1PY 0.43979 -0.05199 0.46815 -0.00001 -0.29173 20 1PZ 0.00000 0.00000 0.00000 0.44167 -0.00001 21 9 H 1S -0.29814 0.07883 -0.33704 0.00001 0.22023 22 10 H 1S 0.14601 0.21582 0.23195 -0.00001 -0.23803 11 12 13 14 15 O V V V V Eigenvalues -- -0.35201 0.00929 0.07329 0.16012 0.19179 1 1 C 1S 0.00000 0.00000 0.00000 0.27099 -0.00083 2 1PX 0.00000 0.00000 0.00000 0.46466 0.32733 3 1PY 0.00000 0.00000 0.00000 0.35190 -0.28317 4 1PZ 0.42460 -0.44169 -0.56542 0.00000 0.00000 5 2 C 1S 0.00000 0.00000 0.00000 -0.01034 0.11752 6 1PX 0.00001 0.00001 0.00000 0.10047 0.27116 7 1PY 0.00000 0.00000 0.00000 0.09648 -0.24167 8 1PZ 0.56547 0.55226 0.42453 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 -0.10880 0.21048 10 4 H 1S 0.00000 0.00000 0.00000 0.22023 -0.01277 11 5 H 1S 0.00000 0.00000 0.00000 0.08330 -0.34977 12 6 C 1S 0.00000 0.00000 0.00000 -0.27096 0.00056 13 1PX 0.00000 0.00000 0.00000 0.46458 0.32728 14 1PY 0.00000 0.00000 0.00000 0.35205 -0.28333 15 1PZ -0.42455 -0.44160 0.56549 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 -0.08341 0.35015 17 8 C 1S 0.00000 0.00000 0.00000 0.01039 -0.11741 18 1PX 0.00000 0.00000 0.00000 0.10046 0.27105 19 1PY 0.00000 0.00000 0.00000 0.09651 -0.24159 20 1PZ -0.56544 0.55219 -0.42462 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.10878 -0.21057 22 10 H 1S 0.00000 0.00000 0.00000 -0.22030 0.01282 16 17 18 19 20 V V V V V Eigenvalues -- 0.20968 0.21261 0.21870 0.23050 0.23438 1 1 C 1S 0.13913 0.45570 0.22867 0.00305 0.28735 2 1PX 0.06980 -0.09906 -0.29086 0.14191 -0.18587 3 1PY -0.22028 -0.00097 0.16461 0.24353 -0.15568 4 1PZ 0.00000 0.00001 0.00000 0.00000 0.00000 5 2 C 1S -0.03448 -0.25580 -0.01908 0.11642 -0.30061 6 1PX -0.08047 -0.29914 -0.47034 -0.21161 0.01961 7 1PY -0.34275 0.00197 0.08382 -0.34558 0.24972 8 1PZ 0.00000 0.00000 0.00001 0.00000 0.00000 9 3 H 1S 0.37124 0.13585 -0.12917 0.19824 0.00415 10 4 H 1S -0.24157 -0.03590 -0.29889 -0.41053 0.34450 11 5 H 1S -0.32486 -0.32965 0.03020 0.18429 -0.29762 12 6 C 1S 0.14052 -0.45529 0.22898 -0.00222 0.28795 13 1PX -0.06944 -0.09902 0.29082 0.14265 0.18482 14 1PY 0.22029 -0.00071 -0.16470 0.24367 0.15580 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S -0.32582 0.32899 0.03011 -0.18483 -0.29821 17 8 C 1S -0.03511 0.25551 -0.01886 -0.11730 -0.29752 18 1PX 0.08138 -0.29870 0.47084 -0.21132 -0.01765 19 1PY 0.34233 0.00305 -0.08370 -0.34650 -0.25023 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.37113 -0.13458 -0.12939 -0.19841 0.00137 22 10 H 1S -0.24159 0.03509 -0.29940 0.41141 0.34137 21 22 V V Eigenvalues -- 0.23458 0.23991 1 1 C 1S 0.09424 -0.05122 2 1PX 0.10192 -0.17116 3 1PY -0.11627 0.30166 4 1PZ 0.00000 0.00000 5 2 C 1S 0.36407 -0.34978 6 1PX -0.16601 -0.00124 7 1PY 0.17231 -0.17221 8 1PZ 0.00000 0.00000 9 3 H 1S -0.41741 0.36470 10 4 H 1S -0.26697 0.13901 11 5 H 1S -0.17737 0.26955 12 6 C 1S -0.09175 -0.05094 13 1PX 0.10352 0.17128 14 1PY -0.11501 -0.30158 15 1PZ 0.00000 0.00000 16 7 H 1S 0.17488 0.26929 17 8 C 1S -0.36634 -0.34997 18 1PX -0.16574 0.00142 19 1PY 0.17049 0.17239 20 1PZ 0.00000 0.00000 21 9 H 1S 0.41751 0.36498 22 10 H 1S 0.26916 0.13887 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10635 2 1PX 0.02179 0.96659 3 1PY -0.06350 -0.01537 1.06460 4 1PZ 0.00000 0.00000 0.00000 0.97042 5 2 C 1S 0.32485 -0.46304 0.20981 0.00000 1.12055 6 1PX 0.47731 -0.49177 0.27299 0.00001 -0.05713 7 1PY -0.18897 0.26239 0.00668 0.00000 0.02403 8 1PZ -0.00001 0.00000 0.00000 0.96792 0.00000 9 3 H 1S 0.00371 0.01847 -0.01023 0.00000 0.55386 10 4 H 1S -0.01367 0.00302 -0.00905 0.00000 0.55546 11 5 H 1S 0.56226 0.11466 -0.79671 0.00001 -0.01010 12 6 C 1S 0.26459 0.38377 0.27681 0.00000 -0.01541 13 1PX -0.38374 -0.42100 -0.35935 0.00000 0.01068 14 1PY -0.27684 -0.35942 -0.17193 0.00000 -0.00788 15 1PZ 0.00000 0.00000 0.00000 0.24938 0.00000 16 7 H 1S -0.01003 -0.02541 -0.02045 0.00000 -0.01224 17 8 C 1S -0.01540 -0.01068 0.00788 0.00000 0.02574 18 1PX 0.02307 0.02024 0.02109 0.00000 -0.03059 19 1PY 0.01899 0.00219 0.00013 0.00000 0.00743 20 1PZ 0.00000 0.00000 0.00000 0.00762 0.00000 21 9 H 1S -0.02162 -0.02031 -0.01602 0.00000 0.00188 22 10 H 1S 0.05639 0.06566 0.03922 0.00000 -0.00708 6 7 8 9 10 6 1PX 1.05294 7 1PY 0.03727 1.13331 8 1PZ 0.00000 0.00000 1.02958 9 3 H 1S -0.12672 0.80273 0.00000 0.84868 10 4 H 1S -0.65440 -0.47993 0.00001 0.00084 0.84909 11 5 H 1S -0.01671 0.01840 0.00000 0.08866 -0.02147 12 6 C 1S -0.02307 -0.01899 0.00000 -0.02163 0.05639 13 1PX 0.02022 0.00218 0.00000 0.02031 -0.06565 14 1PY 0.02109 0.00011 0.00000 0.01602 -0.03922 15 1PZ 0.00000 0.00000 0.00762 0.00000 0.00000 16 7 H 1S -0.00821 0.00931 0.00000 0.02009 0.00210 17 8 C 1S 0.03059 -0.00743 0.00000 0.00188 -0.00709 18 1PX -0.03365 0.01003 0.00000 -0.00534 0.01177 19 1PY 0.01002 -0.00061 0.00000 0.00214 -0.00208 20 1PZ 0.00000 0.00000 -0.24938 0.00000 0.00000 21 9 H 1S 0.00534 -0.00214 0.00000 0.00089 -0.00339 22 10 H 1S -0.01177 0.00208 0.00000 -0.00339 0.01188 11 12 13 14 15 11 5 H 1S 0.85790 12 6 C 1S -0.01003 1.10635 13 1PX 0.02540 -0.02179 0.96659 14 1PY 0.02046 0.06350 -0.01539 1.06461 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97043 16 7 H 1S 0.06972 0.56221 -0.11480 0.79672 0.00000 17 8 C 1S -0.01223 0.32487 0.46305 -0.20972 0.00000 18 1PX 0.00820 -0.47739 -0.49184 0.27290 0.00000 19 1PY -0.00929 0.18889 0.26228 0.00680 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.96792 21 9 H 1S 0.02007 0.00372 -0.01846 0.01021 0.00000 22 10 H 1S 0.00210 -0.01367 -0.00300 0.00906 0.00000 16 17 18 19 20 16 7 H 1S 0.85789 17 8 C 1S -0.01010 1.12055 18 1PX 0.01671 0.05716 1.05293 19 1PY -0.01841 -0.02402 0.03724 1.13331 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.02958 21 9 H 1S 0.08868 0.55388 0.12689 -0.80269 0.00000 22 10 H 1S -0.02148 0.55545 0.65429 0.48009 0.00000 21 22 21 9 H 1S 0.84868 22 10 H 1S 0.00082 0.84908 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10635 2 1PX 0.00000 0.96659 3 1PY 0.00000 0.00000 1.06460 4 1PZ 0.00000 0.00000 0.00000 0.97042 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12055 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.05294 7 1PY 0.00000 1.13331 8 1PZ 0.00000 0.00000 1.02958 9 3 H 1S 0.00000 0.00000 0.00000 0.84868 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.84909 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85790 12 6 C 1S 0.00000 1.10635 13 1PX 0.00000 0.00000 0.96659 14 1PY 0.00000 0.00000 0.00000 1.06461 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97043 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.85789 17 8 C 1S 0.00000 1.12055 18 1PX 0.00000 0.00000 1.05293 19 1PY 0.00000 0.00000 0.00000 1.13331 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.02958 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 0.84868 22 10 H 1S 0.00000 0.84908 Gross orbital populations: 1 1 1 C 1S 1.10635 2 1PX 0.96659 3 1PY 1.06460 4 1PZ 0.97042 5 2 C 1S 1.12055 6 1PX 1.05294 7 1PY 1.13331 8 1PZ 1.02958 9 3 H 1S 0.84868 10 4 H 1S 0.84909 11 5 H 1S 0.85790 12 6 C 1S 1.10635 13 1PX 0.96659 14 1PY 1.06461 15 1PZ 0.97043 16 7 H 1S 0.85789 17 8 C 1S 1.12055 18 1PX 1.05293 19 1PY 1.13331 20 1PZ 1.02958 21 9 H 1S 0.84868 22 10 H 1S 0.84908 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.107947 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.336381 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.848685 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.849089 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.857899 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.107981 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.857888 0.000000 0.000000 0.000000 8 C 0.000000 4.336369 0.000000 0.000000 9 H 0.000000 0.000000 0.848682 0.000000 10 H 0.000000 0.000000 0.000000 0.849078 Mulliken charges: 1 1 C -0.107947 2 C -0.336381 3 H 0.151315 4 H 0.150911 5 H 0.142101 6 C -0.107981 7 H 0.142112 8 C -0.336369 9 H 0.151318 10 H 0.150922 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034154 2 C -0.034155 6 C 0.034131 8 C -0.034130 APT charges: 1 1 C -0.071145 2 C -0.450618 3 H 0.188717 4 H 0.197414 5 H 0.135634 6 C -0.071137 7 H 0.135623 8 C -0.450609 9 H 0.188728 10 H 0.197408 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.064489 2 C -0.064487 6 C 0.064486 8 C -0.064474 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0003 Z= 0.0000 Tot= 0.0003 N-N= 7.005066281118D+01 E-N=-1.132114386376D+02 KE=-1.310173095074D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.032856 -1.012087 2 O -0.953913 -0.926111 3 O -0.777969 -0.766048 4 O -0.717137 -0.705608 5 O -0.585240 -0.533364 6 O -0.578022 -0.533447 7 O -0.496002 -0.437115 8 O -0.482240 -0.473256 9 O -0.439276 -0.401650 10 O -0.433865 -0.427391 11 O -0.352011 -0.334790 12 V 0.009294 -0.244759 13 V 0.073292 -0.205374 14 V 0.160124 -0.167086 15 V 0.191787 -0.168222 16 V 0.209684 -0.212496 17 V 0.212615 -0.200441 18 V 0.218700 -0.133379 19 V 0.230501 -0.175684 20 V 0.234381 -0.191583 21 V 0.234575 -0.210867 22 V 0.239913 -0.186772 Total kinetic energy from orbitals=-1.310173095074D+01 Exact polarizability: 75.816 -13.243 27.035 0.000 0.000 6.841 Approx polarizability: 48.584 -9.943 19.202 0.000 0.000 4.295 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.5244 -0.0164 -0.0022 -0.0008 4.1825 6.7075 Low frequencies --- 53.0678 311.8263 483.5124 Diagonal vibrational polarizability: 1.9467342 1.7830526 6.2501256 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 -- 53.0672 311.8262 483.5124 Red. masses -- 2.2591 2.2616 1.1102 Frc consts -- 0.0037 0.1296 0.1529 IR Inten -- 0.0134 1.7337 7.4685 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.18 -0.06 -0.17 0.00 0.00 0.00 -0.06 2 6 0.00 0.00 0.16 0.06 0.14 0.00 0.00 0.00 0.03 3 1 0.00 0.00 0.45 0.37 0.20 0.00 0.00 0.00 -0.40 4 1 0.00 0.00 0.18 -0.12 0.42 0.00 0.00 0.00 0.53 5 1 0.00 0.00 -0.46 -0.20 -0.18 0.00 0.00 0.00 0.22 6 6 0.00 0.00 -0.18 -0.06 -0.17 0.00 0.00 0.00 -0.06 7 1 0.00 0.00 -0.46 -0.20 -0.18 0.00 0.00 0.00 0.22 8 6 0.00 0.00 0.16 0.06 0.14 0.00 0.00 0.00 0.03 9 1 0.00 0.00 0.45 0.37 0.20 0.00 0.00 0.00 -0.40 10 1 0.00 0.00 0.18 -0.12 0.42 0.00 0.00 0.00 0.53 4 5 6 A A A Frequencies -- 500.7982 686.0660 915.3593 Red. masses -- 2.9539 1.3008 1.5792 Frc consts -- 0.4365 0.3607 0.7796 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.16 0.00 0.00 0.00 0.12 0.07 0.06 0.00 2 6 0.22 0.02 0.00 0.00 0.00 -0.01 0.11 0.07 0.00 3 1 0.52 0.09 0.00 0.00 0.00 0.41 -0.37 -0.06 0.00 4 1 0.06 0.27 0.00 0.00 0.00 -0.56 0.40 -0.41 0.00 5 1 0.21 -0.13 0.00 0.00 0.00 0.12 -0.02 0.03 0.00 6 6 -0.12 0.16 0.00 0.00 0.00 -0.12 -0.07 -0.06 0.00 7 1 -0.21 0.13 0.00 0.00 0.00 -0.12 0.02 -0.03 0.00 8 6 -0.22 -0.02 0.00 0.00 0.00 0.01 -0.11 -0.07 0.00 9 1 -0.52 -0.09 0.00 0.00 0.00 -0.41 0.37 0.06 0.00 10 1 -0.06 -0.27 0.00 0.00 0.00 0.56 -0.40 0.41 0.00 7 8 9 A A A Frequencies -- 943.5694 981.4107 981.6103 Red. masses -- 1.1713 1.2759 1.4185 Frc consts -- 0.6144 0.7240 0.8053 IR Inten -- 30.8646 33.8401 0.0004 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.01 0.05 0.00 0.00 0.00 -0.14 2 6 0.00 0.00 -0.03 -0.04 -0.09 0.00 0.00 0.00 0.01 3 1 0.00 0.00 -0.22 0.44 0.05 0.00 0.00 0.00 0.24 4 1 0.00 0.00 0.23 -0.29 0.35 0.00 0.00 0.00 -0.03 5 1 0.00 0.00 -0.63 0.28 0.08 0.00 0.00 0.00 0.65 6 6 0.00 0.00 0.08 0.01 0.05 0.00 0.00 0.00 0.14 7 1 0.00 0.00 -0.62 0.28 0.08 0.00 0.00 0.00 -0.65 8 6 0.00 0.00 -0.03 -0.04 -0.09 0.00 0.00 0.00 -0.01 9 1 0.00 0.00 -0.22 0.44 0.05 0.00 0.00 0.00 -0.24 10 1 0.00 0.00 0.23 -0.29 0.35 0.00 0.00 0.00 0.03 10 11 12 A A A Frequencies -- 1044.5335 1047.4140 1238.5928 Red. masses -- 1.3716 1.3138 2.7084 Frc consts -- 0.8817 0.8492 2.4481 IR Inten -- 0.0000 176.4995 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.04 0.00 0.00 0.03 0.10 0.25 0.00 2 6 0.00 0.00 0.12 0.00 0.00 -0.12 0.01 -0.08 0.00 3 1 0.00 0.00 -0.50 0.00 0.00 0.51 0.53 0.06 0.00 4 1 0.00 0.00 -0.49 0.00 0.00 0.46 0.01 0.00 0.00 5 1 0.00 0.00 0.02 0.00 0.00 0.09 0.29 0.23 0.00 6 6 0.00 0.00 0.04 0.00 0.00 0.03 -0.10 -0.25 0.00 7 1 0.00 0.00 -0.02 0.00 0.00 0.09 -0.29 -0.23 0.00 8 6 0.00 0.00 -0.12 0.00 0.00 -0.12 -0.01 0.08 0.00 9 1 0.00 0.00 0.50 0.00 0.00 0.51 -0.53 -0.06 0.00 10 1 0.00 0.00 0.49 0.00 0.00 0.46 -0.01 0.00 0.00 13 14 15 A A A Frequencies -- 1277.6045 1283.1330 1329.4259 Red. masses -- 1.0566 1.1926 1.0531 Frc consts -- 1.0162 1.1568 1.0966 IR Inten -- 0.0008 2.6805 29.5053 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.05 -0.05 0.00 0.03 -0.02 0.00 2 6 -0.02 0.04 0.00 -0.01 0.05 0.00 0.03 -0.01 0.00 3 1 -0.23 0.00 0.00 -0.09 0.03 0.00 -0.50 -0.11 0.00 4 1 -0.07 0.11 0.00 0.09 -0.11 0.00 -0.26 0.41 0.00 5 1 0.66 0.10 0.00 0.67 0.06 0.00 0.06 -0.01 0.00 6 6 0.01 0.01 0.00 -0.05 -0.05 0.00 0.03 -0.02 0.00 7 1 -0.64 -0.10 0.00 0.69 0.06 0.00 0.06 -0.01 0.00 8 6 0.02 -0.04 0.00 -0.01 0.06 0.00 0.03 -0.01 0.00 9 1 0.22 0.00 0.00 -0.10 0.03 0.00 -0.49 -0.11 0.00 10 1 0.07 -0.11 0.00 0.08 -0.10 0.00 -0.26 0.41 0.00 16 17 18 A A A Frequencies -- 1352.2385 1765.6753 1785.6272 Red. masses -- 1.2855 8.7580 9.1932 Frc consts -- 1.3849 16.0871 17.2703 IR Inten -- 0.0000 5.9092 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.05 0.00 0.40 -0.14 0.00 -0.47 0.10 0.00 2 6 -0.06 0.04 0.00 -0.39 0.15 0.00 0.34 -0.14 0.00 3 1 0.41 0.13 0.00 0.01 0.23 0.00 0.00 -0.22 0.00 4 1 0.26 -0.45 0.00 -0.18 -0.16 0.00 0.14 0.11 0.00 5 1 0.17 0.00 0.00 0.02 -0.19 0.00 0.09 0.20 0.00 6 6 0.07 0.05 0.00 0.40 -0.14 0.00 0.48 -0.10 0.00 7 1 -0.17 0.00 0.00 0.02 -0.19 0.00 -0.09 -0.20 0.00 8 6 0.06 -0.04 0.00 -0.38 0.15 0.00 -0.34 0.15 0.00 9 1 -0.41 -0.13 0.00 0.01 0.23 0.00 0.00 0.22 0.00 10 1 -0.27 0.45 0.00 -0.18 -0.16 0.00 -0.14 -0.11 0.00 19 20 21 A A A Frequencies -- 2721.1732 2723.1881 2742.2251 Red. masses -- 1.0766 1.0865 1.0825 Frc consts -- 4.6969 4.7473 4.7958 IR Inten -- 0.0214 60.7519 0.0140 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.01 -0.02 0.00 0.01 -0.04 0.00 2 6 -0.02 -0.04 0.00 0.02 0.05 0.00 -0.01 -0.04 0.00 3 1 -0.10 0.38 0.00 0.12 -0.46 0.00 -0.08 0.28 0.00 4 1 0.33 0.19 0.00 -0.39 -0.23 0.00 0.26 0.15 0.00 5 1 0.06 -0.42 0.00 -0.04 0.28 0.00 -0.09 0.55 0.00 6 6 0.01 -0.03 0.00 0.00 -0.02 0.00 -0.01 0.04 0.00 7 1 -0.07 0.44 0.00 -0.04 0.27 0.00 0.09 -0.56 0.00 8 6 0.02 0.05 0.00 0.02 0.05 0.00 0.01 0.04 0.00 9 1 0.10 -0.39 0.00 0.12 -0.44 0.00 0.08 -0.29 0.00 10 1 -0.34 -0.20 0.00 -0.38 -0.22 0.00 -0.27 -0.16 0.00 22 23 24 A A A Frequencies -- 2760.2758 2785.6955 2790.9050 Red. masses -- 1.0859 1.0556 1.0546 Frc consts -- 4.8747 4.8264 4.8397 IR Inten -- 135.4684 306.0264 0.0058 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 -0.02 -0.02 0.00 0.04 -0.02 0.00 -0.04 0.02 0.00 3 1 -0.04 0.12 0.00 -0.10 0.50 0.00 0.10 -0.49 0.00 4 1 0.22 0.14 0.00 -0.39 -0.27 0.00 0.42 0.28 0.00 5 1 -0.09 0.64 0.00 -0.02 0.09 0.00 0.00 -0.01 0.00 6 6 0.01 -0.05 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 -0.09 0.63 0.00 -0.02 0.09 0.00 0.00 0.01 0.00 8 6 -0.02 -0.02 0.00 0.04 -0.02 0.00 0.04 -0.02 0.00 9 1 -0.04 0.12 0.00 -0.10 0.50 0.00 -0.09 0.49 0.00 10 1 0.22 0.14 0.00 -0.40 -0.27 0.00 -0.41 -0.28 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 43.15270 406.61652 449.76922 X 0.99998 -0.00672 0.00000 Y 0.00672 0.99998 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 2.00715 0.21301 0.19257 Rotational constants (GHZ): 41.82221 4.43844 4.01259 Zero-point vibrational energy 206385.3 (Joules/Mol) 49.32727 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 76.35 448.65 695.67 720.54 987.09 (Kelvin) 1317.00 1357.58 1412.03 1412.32 1502.85 1506.99 1782.06 1838.19 1846.14 1912.74 1945.57 2540.41 2569.12 3915.16 3918.06 3945.45 3971.42 4007.99 4015.48 Zero-point correction= 0.078608 (Hartree/Particle) Thermal correction to Energy= 0.083551 Thermal correction to Enthalpy= 0.084496 Thermal correction to Gibbs Free Energy= 0.051259 Sum of electronic and zero-point Energies= 0.124157 Sum of electronic and thermal Energies= 0.129100 Sum of electronic and thermal Enthalpies= 0.130044 Sum of electronic and thermal Free Energies= 0.096808 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.429 16.172 69.952 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.583 Vibrational 50.652 10.211 8.486 Vibration 1 0.596 1.976 4.700 Vibration 2 0.700 1.651 1.353 Vibration 3 0.840 1.287 0.701 Vibration 4 0.856 1.248 0.656 Q Log10(Q) Ln(Q) Total Bot 0.264621D-23 -23.577376 -54.288915 Total V=0 0.379945D+13 12.579720 28.965876 Vib (Bot) 0.532812D-35 -35.273426 -81.220065 Vib (Bot) 1 0.389430D+01 0.590430 1.359515 Vib (Bot) 2 0.605761D+00 -0.217699 -0.501270 Vib (Bot) 3 0.344856D+00 -0.462362 -1.064629 Vib (Bot) 4 0.327950D+00 -0.484193 -1.114895 Vib (V=0) 0.765016D+01 0.883671 2.034727 Vib (V=0) 1 0.442627D+01 0.646038 1.487557 Vib (V=0) 2 0.128546D+01 0.109058 0.251116 Vib (V=0) 3 0.110739D+01 0.044302 0.102008 Vib (V=0) 4 0.109796D+01 0.040585 0.093450 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.318008D+05 4.502438 10.367246 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018534 -0.000090980 0.000002197 2 6 -0.000036385 0.000056390 0.000001000 3 1 -0.000004575 0.000011065 -0.000000586 4 1 0.000000760 0.000005748 -0.000000660 5 1 0.000012341 0.000026717 -0.000000878 6 6 -0.000005631 -0.000019607 -0.000001531 7 1 0.000000668 0.000031323 0.000000301 8 6 -0.000010323 -0.000039738 -0.000000289 9 1 -0.000000246 0.000010887 0.000000143 10 1 0.000024859 0.000008195 0.000000301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090980 RMS 0.000024539 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000083275 RMS 0.000018423 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 --- 0.00061 0.01871 0.02067 0.02582 0.02747 Eigenvalues --- 0.04621 0.04721 0.08592 0.08596 0.10538 Eigenvalues --- 0.10693 0.11289 0.11423 0.14118 0.14600 Eigenvalues --- 0.26861 0.26900 0.27640 0.27673 0.28119 Eigenvalues --- 0.28167 0.42941 0.77449 0.78526 Angle between quadratic step and forces= 42.55 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013851 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52240 -0.00008 0.00000 -0.00012 -0.00012 2.52229 R2 2.06627 0.00003 0.00000 0.00014 0.00014 2.06641 R3 2.77572 -0.00001 0.00000 -0.00001 -0.00001 2.77570 R4 2.04204 -0.00001 0.00000 -0.00002 -0.00002 2.04202 R5 2.04195 0.00000 0.00000 0.00001 0.00001 2.04196 R6 2.06652 -0.00003 0.00000 -0.00012 -0.00012 2.06641 R7 2.52231 -0.00003 0.00000 -0.00002 -0.00002 2.52229 R8 2.04197 0.00001 0.00000 0.00005 0.00005 2.04202 R9 2.04206 -0.00002 0.00000 -0.00010 -0.00010 2.04196 A1 2.11445 0.00000 0.00000 -0.00002 -0.00002 2.11443 A2 2.14739 0.00001 0.00000 0.00009 0.00009 2.14748 A3 2.02135 0.00000 0.00000 -0.00007 -0.00007 2.02128 A4 2.16244 -0.00001 0.00000 -0.00006 -0.00006 2.16238 A5 2.14835 0.00000 0.00000 -0.00001 -0.00001 2.14833 A6 1.97240 0.00001 0.00000 0.00007 0.00007 1.97247 A7 2.02112 0.00002 0.00000 0.00016 0.00016 2.02128 A8 2.14758 -0.00002 0.00000 -0.00011 -0.00011 2.14748 A9 2.11448 -0.00001 0.00000 -0.00005 -0.00005 2.11443 A10 2.16237 0.00000 0.00000 0.00000 0.00000 2.16238 A11 2.14822 0.00001 0.00000 0.00011 0.00011 2.14833 A12 1.97259 -0.00001 0.00000 -0.00012 -0.00012 1.97247 D1 3.14157 0.00000 0.00000 0.00002 0.00002 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D5 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D6 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D7 -3.14159 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D8 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D11 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000324 0.001800 YES RMS Displacement 0.000139 0.001200 YES Predicted change in Energy=-1.507171D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3348 -DE/DX = -0.0001 ! ! R2 R(1,5) 1.0934 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4688 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0806 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0806 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0936 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3347 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0806 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0806 -DE/DX = 0.0 ! ! A1 A(2,1,5) 121.149 -DE/DX = 0.0 ! ! A2 A(2,1,6) 123.0363 -DE/DX = 0.0 ! ! A3 A(5,1,6) 115.8147 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.8986 -DE/DX = 0.0 ! ! A5 A(1,2,4) 123.0912 -DE/DX = 0.0 ! ! A6 A(3,2,4) 113.0102 -DE/DX = 0.0 ! ! A7 A(1,6,7) 115.8014 -DE/DX = 0.0 ! ! A8 A(1,6,8) 123.0475 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.151 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.8949 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.084 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.0211 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 179.9987 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -0.0002 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 0.0002 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) -179.9987 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -0.001 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -180.0004 -DE/DX = 0.0 ! ! D7 D(5,1,6,7) -179.9996 -DE/DX = 0.0 ! ! D8 D(5,1,6,8) 0.001 -DE/DX = 0.0 ! ! D9 D(1,6,8,9) -0.0002 -DE/DX = 0.0 ! ! D10 D(1,6,8,10) -180.0006 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 180.0004 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.0001 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-126|Freq|RPM6|ZDO|C4H6|MK2815|03-Nov-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,0.7324436362,0.6073179735,-0.0000347414|C,1.4617 097568,-0.5106508626,0.0001194386|H,1.0397542676,-1.5054640043,0.00044 54172|H,2.5422645673,-0.5101652152,-0.0000542751|H,1.2072014987,1.5922 94933,-0.0003467833|C,-0.7364002017,0.6052507145,0.000229831|H,-1.2109 881144,-0.3799553671,0.0005490505|C,-1.4658582615,1.7230350961,0.00008 40459|H,-1.0440486237,2.7178696344,-0.0002348986|H,-2.5464699253,1.722 2012177,0.0002694952||Version=EM64W-G09RevD.01|State=1-A|HF=0.0455489| RMSD=3.611e-010|RMSF=2.454e-005|ZeroPoint=0.078608|Thermal=0.0835513|D ipole=-0.0000226,-0.0001265,0.000008|DipoleDeriv=0.0571513,-0.0979692, 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I WOULD STOP AND LOOK WITHIN AND LOOKING WITHIN, LOOK BACK, ALSO THAT I MAY LOOK AHEAD WITH CLEARER UNDERSTANDING OF THE WAY I HAVE BEEN MOVING, AND IN WHAT DIRECTION. I NEED TO KNOW IF I AM GOING FORWARD OR RETREATING, WHETHER I HAVE BEEN WASTING, OR ENJOYING THE PRECIOUS MOMENTS OF LIFE. THERE HAVE BEEN FRICTIONS, ANNOYANCES AND SOMETIMES WRATH, BUT WERE THEY BECAUSE I WAS RIGHT AND OTHERS WRONG..... HAVE I HAD MY THOUGHTS TOO SHARPLY FOCUSED ON THAT WHICH PLEASED ME, SERVED MY SELF-ESTEEM, UNDERGIRDED MY SECURITY, OF WHICH I DID NOT INQUIRE WHETHER IT SERVED OR HAMPERED OTHERS..... HAVE I BEEN TRYING TO STOP THE CLOCK TO HOLD THE WORLD IN PERPETUATION OF WHAT WAS AN IS ALREADY SLIPPING AWAY..... HAVE I BEEN CRITICAL OF OTHERS FOR WHAT REALLY NEEDED CHANGING IN ME... LET ME INDEED TAKE COUNSEL OF MYSELF AND SET MY DIRECTIONS STRAIGHT. R.T. WESTON AS ADAPTED BY D. OSBORN 1967 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 Fri Nov 03 16:55:37 2017.