Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11680. 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 02-Nov-2017 ****************************************** %chk=H:\Comp Labs Y3\Exercises\butadieneorbitalsjir15.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.53839 -0.47784 -0.10235 H -1.21326 -1.4045 -0.55447 H -2.59581 -0.45835 0.11721 C -0.71951 0.54328 0.15234 H -1.08537 1.46981 0.60402 C 0.71928 0.54314 -0.15234 H 1.08508 1.46991 -0.60386 C 1.53853 -0.47775 0.10231 H 1.21397 -1.40426 0.55497 H 2.5959 -0.4576 -0.11765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0811 estimate D2E/DX2 ! ! R2 R(1,3) 1.0802 estimate D2E/DX2 ! ! R3 R(1,4) 1.3335 estimate D2E/DX2 ! ! R4 R(4,5) 1.0938 estimate D2E/DX2 ! ! R5 R(4,6) 1.4707 estimate D2E/DX2 ! ! R6 R(6,7) 1.0939 estimate D2E/DX2 ! ! R7 R(6,8) 1.3335 estimate D2E/DX2 ! ! R8 R(8,9) 1.081 estimate D2E/DX2 ! ! R9 R(8,10) 1.0802 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.2579 estimate D2E/DX2 ! ! A2 A(2,1,4) 123.474 estimate D2E/DX2 ! ! A3 A(3,1,4) 123.2669 estimate D2E/DX2 ! ! A4 A(1,4,5) 121.4756 estimate D2E/DX2 ! ! A5 A(1,4,6) 124.1347 estimate D2E/DX2 ! ! A6 A(5,4,6) 114.3855 estimate D2E/DX2 ! ! A7 A(4,6,7) 114.3675 estimate D2E/DX2 ! ! A8 A(4,6,8) 124.1618 estimate D2E/DX2 ! ! A9 A(7,6,8) 121.4662 estimate D2E/DX2 ! ! A10 A(6,8,9) 123.4802 estimate D2E/DX2 ! ! A11 A(6,8,10) 123.2437 estimate D2E/DX2 ! ! A12 A(9,8,10) 113.2747 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.509 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.2988 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.0727 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.2828 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 136.1541 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -44.6088 estimate D2E/DX2 ! ! D7 D(5,4,6,7) -43.1064 estimate D2E/DX2 ! ! D8 D(5,4,6,8) 136.1308 estimate D2E/DX2 ! ! D9 D(4,6,8,9) 0.2686 estimate D2E/DX2 ! ! D10 D(4,6,8,10) -179.2857 estimate D2E/DX2 ! ! D11 D(7,6,8,9) 179.4539 estimate D2E/DX2 ! ! D12 D(7,6,8,10) -0.1004 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 -1.538387 -0.477838 -0.102351 2 1 0 -1.213263 -1.404501 -0.554469 3 1 0 -2.595809 -0.458351 0.117214 4 6 0 -0.719505 0.543277 0.152343 5 1 0 -1.085372 1.469808 0.604022 6 6 0 0.719283 0.543143 -0.152343 7 1 0 1.085082 1.469906 -0.603859 8 6 0 1.538526 -0.477751 0.102313 9 1 0 1.213967 -1.404256 0.554973 10 1 0 2.595898 -0.457598 -0.117652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081120 0.000000 3 H 1.080153 1.804935 0.000000 4 C 1.333459 2.130075 2.127207 0.000000 5 H 2.120733 3.101630 2.497238 1.093770 0.000000 6 C 2.478301 2.773041 3.473541 1.470695 2.165081 7 H 3.305723 3.680631 4.217473 2.164952 2.483918 8 C 3.083712 2.977007 4.134407 2.478650 3.305985 9 H 2.977546 2.668765 3.949780 2.773682 3.680979 10 H 4.134363 3.949322 5.197017 3.473693 4.217518 6 7 8 9 10 6 C 0.000000 7 H 1.093876 0.000000 8 C 1.333504 2.120768 0.000000 9 H 2.130111 3.101662 1.081042 0.000000 10 H 2.127057 2.496845 1.080197 1.805081 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.538387 -0.477838 -0.102351 2 1 0 -1.213263 -1.404501 -0.554469 3 1 0 -2.595809 -0.458350 0.117214 4 6 0 -0.719505 0.543277 0.152343 5 1 0 -1.085372 1.469808 0.604022 6 6 0 0.719283 0.543143 -0.152343 7 1 0 1.085082 1.469906 -0.603859 8 6 0 1.538526 -0.477751 0.102313 9 1 0 1.213967 -1.404256 0.554973 10 1 0 2.595898 -0.457598 -0.117652 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5143880 5.5940895 4.6171761 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.907130556131 -0.902982176198 -0.193415422418 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -2.292735478897 -2.654121548581 -1.047794622166 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -4.905368537930 -0.866156806905 0.221502295949 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 -1.359667574322 1.026645310136 0.287886485271 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -2.051055763423 2.777535249310 1.141436095247 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 1.359247708925 1.026391711102 -0.287886611253 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 2.050507880629 2.777719875666 -1.141128195869 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 2.907392348607 -0.902818573546 0.193343486843 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 2.294064482691 -2.653659199538 1.048746918155 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 4.905535854452 -0.864735198918 -0.222330121977 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 70.6096872774 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) = 0.464523256748E-01 A.U. after 12 cycles NFock= 11 Conv=0.69D-08 -V/T= 1.0035 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03428 -0.94198 -0.80282 -0.68314 -0.61419 Alpha occ. eigenvalues -- -0.54482 -0.53672 -0.47187 -0.43498 -0.41327 Alpha occ. eigenvalues -- -0.35900 Alpha virt. eigenvalues -- 0.01944 0.06357 0.16000 0.19575 0.21083 Alpha virt. eigenvalues -- 0.21446 0.21752 0.23286 0.23333 0.23591 Alpha virt. eigenvalues -- 0.24262 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03428 -0.94198 -0.80282 -0.68314 -0.61419 1 1 C 1S 0.36787 -0.47749 0.37322 0.22767 -0.04131 2 1PX 0.11687 -0.02854 -0.10607 -0.12941 0.34818 3 1PY 0.10339 -0.09701 -0.13109 -0.29624 -0.14081 4 1PZ 0.02207 -0.02768 -0.01882 -0.11770 -0.09466 5 2 H 1S 0.14537 -0.17414 0.22762 0.26518 0.14749 6 3 H 1S 0.12217 -0.21089 0.22895 0.17457 -0.25330 7 4 C 1S 0.50847 -0.32398 -0.28402 -0.30962 0.00224 8 1PX 0.05421 0.22626 -0.23248 0.14608 0.29115 9 1PY -0.08927 0.10312 -0.23126 -0.13392 -0.30508 10 1PZ -0.03972 0.01368 -0.01216 -0.12970 -0.11803 11 5 H 1S 0.18138 -0.13797 -0.19866 -0.27761 -0.26572 12 6 C 1S 0.50838 0.32408 -0.28402 0.30968 0.00223 13 1PX -0.05426 0.22636 0.23246 0.14584 -0.29118 14 1PY -0.08918 -0.10312 -0.23123 0.13385 -0.30505 15 1PZ 0.03973 0.01370 0.01213 -0.12964 0.11804 16 7 H 1S 0.18134 0.13800 -0.19865 0.27750 -0.26571 17 8 C 1S 0.36770 0.47769 0.37309 -0.22777 -0.04122 18 1PX -0.11685 -0.02859 0.10603 -0.12961 -0.34799 19 1PY 0.10333 0.09703 -0.13101 0.29617 -0.14109 20 1PZ -0.02205 -0.02767 0.01884 -0.11773 0.09482 21 9 H 1S 0.14531 0.17425 0.22757 -0.26524 0.14760 22 10 H 1S 0.12212 0.21098 0.22881 -0.17459 -0.25321 6 7 8 9 10 O O O O O Eigenvalues -- -0.54482 -0.53672 -0.47187 -0.43498 -0.41327 1 1 C 1S -0.01889 0.01257 0.01540 0.00810 0.04584 2 1PX 0.15700 0.44800 -0.19255 0.31098 0.14288 3 1PY 0.40274 0.07123 0.38446 -0.11571 -0.06700 4 1PZ 0.16547 -0.15142 0.08608 -0.12732 0.42746 5 2 H 1S -0.27082 0.09260 -0.31063 0.21707 -0.04663 6 3 H 1S -0.09568 -0.32519 0.17159 -0.27265 -0.01830 7 4 C 1S 0.00869 0.05355 -0.08176 -0.05074 -0.02552 8 1PX -0.31062 -0.04369 -0.06036 -0.40062 0.08562 9 1PY -0.30660 -0.24090 -0.20641 0.14827 -0.32706 10 1PZ -0.00055 -0.24807 -0.25024 0.11125 0.38946 11 5 H 1S -0.11307 -0.17836 -0.25730 0.23379 -0.14555 12 6 C 1S 0.00857 -0.05364 0.08180 -0.05070 0.02549 13 1PX 0.31049 -0.04462 -0.06038 0.40063 0.08552 14 1PY -0.30602 0.24169 0.20644 0.14859 0.32697 15 1PZ -0.00013 -0.24805 -0.25002 -0.11135 0.38949 16 7 H 1S -0.11267 0.17856 0.25724 0.23406 0.14547 17 8 C 1S -0.01895 -0.01247 -0.01537 0.00800 -0.04587 18 1PX -0.15602 0.44862 -0.19223 -0.31074 0.14310 19 1PY 0.40250 -0.07210 -0.38427 -0.11582 0.06727 20 1PZ -0.16598 -0.15115 0.08637 0.12756 0.42732 21 9 H 1S -0.27113 -0.09198 0.31048 0.21704 0.04652 22 10 H 1S -0.09475 0.32563 -0.17155 -0.27261 0.01839 11 12 13 14 15 O V V V V Eigenvalues -- -0.35900 0.01944 0.06357 0.16000 0.19575 1 1 C 1S -0.02278 -0.02409 -0.03299 -0.00360 -0.08201 2 1PX 0.07053 0.07671 -0.10641 0.13617 -0.01737 3 1PY -0.23475 -0.23127 0.13212 -0.00082 -0.29738 4 1PZ 0.49369 0.48047 -0.40999 -0.03069 -0.09038 5 2 H 1S 0.00850 -0.00151 -0.00269 -0.09535 -0.25135 6 3 H 1S 0.01044 0.00737 0.01034 0.21666 0.08806 7 4 C 1S 0.00540 0.00912 0.00679 0.27182 -0.03600 8 1PX 0.07231 -0.08612 0.09155 0.57613 -0.04515 9 1PY -0.11088 0.16892 -0.21644 -0.02088 -0.35036 10 1PZ 0.41736 -0.41334 0.49303 -0.12134 -0.20156 11 5 H 1S 0.06054 0.04693 0.06027 0.05911 0.39824 12 6 C 1S 0.00550 -0.00906 0.00688 -0.27185 -0.03617 13 1PX -0.07236 -0.08616 -0.09155 0.57606 0.04537 14 1PY -0.11078 -0.16893 -0.21640 0.02112 -0.35063 15 1PZ -0.41747 -0.41341 -0.49299 -0.12151 0.20153 16 7 H 1S 0.06066 -0.04701 0.06018 -0.05936 0.39849 17 8 C 1S -0.02273 0.02402 -0.03306 0.00378 -0.08201 18 1PX -0.07067 0.07680 0.10651 0.13605 0.01780 19 1PY -0.23509 0.23146 0.13226 0.00098 -0.29730 20 1PZ -0.49358 0.48040 0.40985 -0.03078 0.09045 21 9 H 1S 0.00861 0.00157 -0.00258 0.09529 -0.25119 22 10 H 1S 0.01037 -0.00736 0.01032 -0.21672 0.08780 16 17 18 19 20 V V V V V Eigenvalues -- 0.21083 0.21446 0.21752 0.23286 0.23333 1 1 C 1S -0.07987 0.19001 0.09318 0.17629 0.40713 2 1PX -0.08023 0.22491 0.44316 -0.37064 -0.12026 3 1PY 0.18165 0.36101 0.12790 0.07851 0.09282 4 1PZ 0.10742 0.11647 -0.04434 0.10396 0.05720 5 2 H 1S 0.30201 0.13480 -0.13391 0.08412 -0.14994 6 3 H 1S -0.04508 0.02224 0.34969 -0.45893 -0.39364 7 4 C 1S 0.24612 -0.38927 -0.26777 0.04333 -0.23241 8 1PX 0.04786 0.15126 0.17650 0.22206 0.20577 9 1PY 0.29818 0.22573 0.14727 -0.12065 0.03845 10 1PZ 0.07882 0.03281 0.04467 -0.08847 -0.00923 11 5 H 1S -0.43742 0.14882 0.10938 0.14933 0.18474 12 6 C 1S -0.24661 0.39103 -0.26488 -0.04249 -0.23245 13 1PX 0.04748 0.15246 -0.17548 0.22286 -0.20492 14 1PY -0.29811 -0.22667 0.14603 0.11988 0.03896 15 1PZ 0.07869 0.03316 -0.04457 -0.08818 0.00883 16 7 H 1S 0.43771 -0.14950 0.10787 -0.14947 0.18398 17 8 C 1S 0.07995 -0.19068 0.09149 -0.17854 0.40632 18 1PX -0.08051 0.22806 -0.44189 -0.37057 0.11864 19 1PY -0.18110 -0.36169 0.12554 -0.07873 0.09261 20 1PZ 0.10747 0.11616 0.04520 0.10408 -0.05679 21 9 H 1S -0.30178 -0.13380 -0.13433 -0.08266 -0.15024 22 10 H 1S 0.04538 -0.02454 0.34999 0.46042 -0.39165 21 22 V V Eigenvalues -- 0.23591 0.24262 1 1 C 1S -0.20286 0.37794 2 1PX -0.07762 0.06662 3 1PY 0.30158 -0.14925 4 1PZ 0.14586 -0.06871 5 2 H 1S 0.42528 -0.40850 6 3 H 1S 0.02617 -0.16878 7 4 C 1S -0.17855 0.01349 8 1PX 0.11158 0.02084 9 1PY -0.15710 0.28316 10 1PZ -0.10938 0.08058 11 5 H 1S 0.27897 -0.20736 12 6 C 1S -0.17840 -0.01336 13 1PX -0.11192 0.02092 14 1PY -0.15700 -0.28312 15 1PZ 0.10942 0.08056 16 7 H 1S 0.27887 0.20720 17 8 C 1S -0.20249 -0.37801 18 1PX 0.07821 0.06674 19 1PY 0.30190 0.14931 20 1PZ -0.14630 -0.06891 21 9 H 1S 0.42568 0.40874 22 10 H 1S 0.02516 0.16859 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX -0.03931 1.09647 3 1PY -0.05131 -0.04588 1.06587 4 1PZ -0.00991 -0.02898 0.02956 1.04960 5 2 H 1S 0.55356 0.27016 -0.68625 -0.34074 0.84623 6 3 H 1S 0.55676 -0.79038 0.04325 0.17576 -0.00043 7 4 C 1S 0.32541 0.32340 0.38966 0.09255 0.00427 8 1PX -0.30042 -0.11393 -0.39583 0.05576 0.01145 9 1PY -0.39590 -0.40499 -0.19099 -0.40256 0.01451 10 1PZ -0.09610 0.05717 -0.39967 0.79940 0.00344 11 5 H 1S -0.00798 -0.00464 -0.02168 -0.01312 0.08890 12 6 C 1S -0.00453 -0.01838 0.00049 0.01517 -0.01915 13 1PX 0.01080 0.02874 0.00662 0.00264 0.02847 14 1PY 0.00784 -0.00179 -0.01073 0.03011 0.00012 15 1PZ -0.00459 -0.02118 -0.01217 -0.01012 -0.00394 16 7 H 1S 0.03269 0.04105 0.00356 0.07041 0.00639 17 8 C 1S -0.01059 -0.01277 0.01821 -0.03167 0.00229 18 1PX 0.01278 0.00770 0.00472 -0.00007 -0.00957 19 1PY 0.01823 -0.00471 0.04777 -0.09513 -0.00112 20 1PZ 0.03168 -0.00006 0.09505 -0.13919 -0.00727 21 9 H 1S 0.00228 0.00956 -0.00110 0.00728 0.01499 22 10 H 1S 0.00386 0.00206 -0.00701 0.01001 -0.00279 6 7 8 9 10 6 3 H 1S 0.85117 7 4 C 1S -0.01424 1.10585 8 1PX -0.00116 -0.01171 0.97876 9 1PY 0.00992 0.05840 -0.02666 1.03796 10 1PZ 0.00284 0.02512 -0.00895 0.03114 0.99013 11 5 H 1S -0.02233 0.56277 -0.27283 0.68013 0.32795 12 6 C 1S 0.05262 0.26151 0.46088 -0.02297 -0.10664 13 1PX -0.07808 -0.46083 -0.63700 0.02239 0.18312 14 1PY -0.00600 -0.02294 -0.02236 0.09262 0.01956 15 1PZ 0.01772 0.10666 0.18320 -0.01958 0.18102 16 7 H 1S -0.01135 -0.02062 -0.02969 0.01343 -0.01624 17 8 C 1S 0.00386 -0.00452 -0.01082 0.00785 0.00459 18 1PX -0.00206 0.01840 0.02879 0.00176 -0.02118 19 1PY -0.00701 0.00048 -0.00664 -0.01073 0.01215 20 1PZ -0.01003 -0.01515 0.00262 -0.03009 -0.01014 21 9 H 1S -0.00279 -0.01913 -0.02845 0.00014 0.00391 22 10 H 1S 0.00861 0.05261 0.07808 -0.00600 -0.01770 11 12 13 14 15 11 5 H 1S 0.85875 12 6 C 1S -0.02064 1.10587 13 1PX 0.02970 0.01170 0.97875 14 1PY 0.01342 0.05835 0.02667 1.03795 15 1PZ 0.01624 -0.02512 -0.00897 -0.03118 0.99015 16 7 H 1S -0.00238 0.56269 0.27280 0.68020 -0.32796 17 8 C 1S 0.03269 0.32540 0.30044 -0.39584 0.09602 18 1PX -0.04107 -0.32362 -0.11411 0.40518 0.05725 19 1PY 0.00354 0.38953 0.39587 -0.19069 0.39988 20 1PZ -0.07038 -0.09262 0.05578 0.40246 0.79927 21 9 H 1S 0.00637 0.00427 -0.01144 0.01453 -0.00339 22 10 H 1S -0.01134 -0.01424 0.00120 0.00991 -0.00283 16 17 18 19 20 16 7 H 1S 0.85876 17 8 C 1S -0.00799 1.11921 18 1PX 0.00466 0.03934 1.09640 19 1PY -0.02166 -0.05132 0.04587 1.06590 20 1PZ 0.01317 0.00990 -0.02898 -0.02954 1.04962 21 9 H 1S 0.08889 0.55363 -0.26972 -0.68623 0.34103 22 10 H 1S -0.02235 0.55674 0.79031 0.04363 -0.17603 21 22 21 9 H 1S 0.84623 22 10 H 1S -0.00047 0.85117 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.00000 1.09647 3 1PY 0.00000 0.00000 1.06587 4 1PZ 0.00000 0.00000 0.00000 1.04960 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84623 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85117 7 4 C 1S 0.00000 1.10585 8 1PX 0.00000 0.00000 0.97876 9 1PY 0.00000 0.00000 0.00000 1.03796 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.99013 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85875 12 6 C 1S 0.00000 1.10587 13 1PX 0.00000 0.00000 0.97875 14 1PY 0.00000 0.00000 0.00000 1.03795 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.99015 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 0.85876 17 8 C 1S 0.00000 1.11921 18 1PX 0.00000 0.00000 1.09640 19 1PY 0.00000 0.00000 0.00000 1.06590 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04962 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 0.84623 22 10 H 1S 0.00000 0.85117 Gross orbital populations: 1 1 1 C 1S 1.11920 2 1PX 1.09647 3 1PY 1.06587 4 1PZ 1.04960 5 2 H 1S 0.84623 6 3 H 1S 0.85117 7 4 C 1S 1.10585 8 1PX 0.97876 9 1PY 1.03796 10 1PZ 0.99013 11 5 H 1S 0.85875 12 6 C 1S 1.10587 13 1PX 0.97875 14 1PY 1.03795 15 1PZ 0.99015 16 7 H 1S 0.85876 17 8 C 1S 1.11921 18 1PX 1.09640 19 1PY 1.06590 20 1PZ 1.04962 21 9 H 1S 0.84623 22 10 H 1S 0.85117 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331136 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.846228 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851172 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112702 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858750 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112717 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.858764 0.000000 0.000000 0.000000 8 C 0.000000 4.331132 0.000000 0.000000 9 H 0.000000 0.000000 0.846231 0.000000 10 H 0.000000 0.000000 0.000000 0.851168 Mulliken charges: 1 1 C -0.331136 2 H 0.153772 3 H 0.148828 4 C -0.112702 5 H 0.141250 6 C -0.112717 7 H 0.141236 8 C -0.331132 9 H 0.153769 10 H 0.148832 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028535 4 C 0.028548 6 C 0.028519 8 C -0.028531 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.1426 Z= 0.0003 Tot= 0.1426 N-N= 7.060968727742D+01 E-N=-1.143401319010D+02 KE=-1.311220348731D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034283 -1.013597 2 O -0.941983 -0.919923 3 O -0.802816 -0.789240 4 O -0.683135 -0.673591 5 O -0.614189 -0.577679 6 O -0.544819 -0.475384 7 O -0.536719 -0.498297 8 O -0.471873 -0.460902 9 O -0.434981 -0.423352 10 O -0.413268 -0.383703 11 O -0.359000 -0.340434 12 V 0.019444 -0.241448 13 V 0.063572 -0.213492 14 V 0.160001 -0.164489 15 V 0.195752 -0.190153 16 V 0.210829 -0.215875 17 V 0.214460 -0.145034 18 V 0.217515 -0.160811 19 V 0.232857 -0.178392 20 V 0.233329 -0.205443 21 V 0.235913 -0.192406 22 V 0.242625 -0.195042 Total kinetic energy from orbitals=-1.311220348731D+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 -0.000023262 0.000007890 0.000042265 2 1 0.000020772 0.000013006 -0.000026625 3 1 0.000016591 0.000023793 -0.000002670 4 6 -0.000065068 -0.000089523 0.000041454 5 1 0.000004328 0.000008243 -0.000031565 6 6 0.000127366 -0.000018482 -0.000022390 7 1 -0.000011359 -0.000038883 0.000022526 8 6 -0.000009164 0.000116987 -0.000048387 9 1 -0.000029224 -0.000019477 0.000013748 10 1 -0.000030979 -0.000003553 0.000011645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127366 RMS 0.000043762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000118938 RMS 0.000030789 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01154 0.02121 0.02121 0.02968 0.02969 Eigenvalues --- 0.02969 0.02969 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.34369 0.34381 0.35657 0.35859 0.35869 Eigenvalues --- 0.35970 0.35976 0.58686 0.58696 RFO step: Lambda=-1.54392715D-07 EMin= 1.15359325D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023228 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04302 0.00001 0.00000 0.00002 0.00002 2.04304 R2 2.04119 -0.00002 0.00000 -0.00005 -0.00005 2.04115 R3 2.51987 -0.00005 0.00000 -0.00008 -0.00008 2.51979 R4 2.06693 -0.00001 0.00000 -0.00002 -0.00002 2.06690 R5 2.77921 0.00005 0.00000 0.00014 0.00014 2.77935 R6 2.06713 -0.00005 0.00000 -0.00013 -0.00013 2.06699 R7 2.51996 -0.00012 0.00000 -0.00020 -0.00020 2.51975 R8 2.04287 0.00003 0.00000 0.00009 0.00009 2.04296 R9 2.04128 -0.00003 0.00000 -0.00009 -0.00009 2.04119 A1 1.97672 0.00003 0.00000 0.00020 0.00020 1.97693 A2 2.15503 -0.00002 0.00000 -0.00012 -0.00012 2.15491 A3 2.15141 -0.00001 0.00000 -0.00009 -0.00009 2.15133 A4 2.12015 -0.00001 0.00000 -0.00002 -0.00002 2.12013 A5 2.16656 0.00003 0.00000 0.00014 0.00014 2.16670 A6 1.99640 -0.00002 0.00000 -0.00013 -0.00013 1.99628 A7 1.99609 0.00002 0.00000 0.00009 0.00009 1.99618 A8 2.16703 -0.00003 0.00000 -0.00014 -0.00014 2.16689 A9 2.11999 0.00001 0.00000 0.00004 0.00004 2.12003 A10 2.15514 -0.00003 0.00000 -0.00020 -0.00020 2.15494 A11 2.15101 0.00002 0.00000 0.00013 0.00013 2.15114 A12 1.97702 0.00001 0.00000 0.00007 0.00007 1.97709 D1 3.13302 -0.00003 0.00000 -0.00120 -0.00120 3.13183 D2 0.00522 -0.00001 0.00000 -0.00025 -0.00025 0.00496 D3 -0.00127 0.00000 0.00000 -0.00023 -0.00023 -0.00150 D4 -3.12908 0.00002 0.00000 0.00071 0.00071 -3.12836 D5 2.37634 -0.00001 0.00000 -0.00023 -0.00023 2.37611 D6 -0.77857 -0.00001 0.00000 -0.00042 -0.00042 -0.77899 D7 -0.75235 0.00001 0.00000 0.00065 0.00065 -0.75169 D8 2.37593 0.00001 0.00000 0.00046 0.00046 2.37639 D9 0.00469 0.00000 0.00000 0.00011 0.00011 0.00480 D10 -3.12913 0.00001 0.00000 0.00021 0.00021 -3.12892 D11 3.13206 0.00000 0.00000 -0.00009 -0.00009 3.13197 D12 -0.00175 0.00000 0.00000 0.00000 0.00000 -0.00175 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.000581 0.001800 YES RMS Displacement 0.000232 0.001200 YES Predicted change in Energy=-7.719715D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0811 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0802 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3335 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0938 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4707 -DE/DX = 0.0001 ! ! R6 R(6,7) 1.0939 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3335 -DE/DX = -0.0001 ! ! R8 R(8,9) 1.081 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0802 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.2579 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.474 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.2669 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.4756 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.1347 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3855 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.3675 -DE/DX = 0.0 ! ! A8 A(4,6,8) 124.1618 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.4662 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.4802 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.2437 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.2747 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.509 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.2988 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.0727 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.2828 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 136.1541 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -44.6088 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -43.1064 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 136.1308 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 0.2686 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) -179.2857 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 179.4539 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) -0.1004 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.538387 -0.477838 -0.102351 2 1 0 -1.213263 -1.404501 -0.554469 3 1 0 -2.595809 -0.458351 0.117214 4 6 0 -0.719505 0.543277 0.152343 5 1 0 -1.085372 1.469808 0.604022 6 6 0 0.719283 0.543143 -0.152343 7 1 0 1.085082 1.469906 -0.603859 8 6 0 1.538526 -0.477751 0.102313 9 1 0 1.213967 -1.404256 0.554973 10 1 0 2.595898 -0.457598 -0.117652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081120 0.000000 3 H 1.080153 1.804935 0.000000 4 C 1.333459 2.130075 2.127207 0.000000 5 H 2.120733 3.101630 2.497238 1.093770 0.000000 6 C 2.478301 2.773041 3.473541 1.470695 2.165081 7 H 3.305723 3.680631 4.217473 2.164952 2.483918 8 C 3.083712 2.977007 4.134407 2.478650 3.305985 9 H 2.977546 2.668765 3.949780 2.773682 3.680979 10 H 4.134363 3.949322 5.197017 3.473693 4.217518 6 7 8 9 10 6 C 0.000000 7 H 1.093876 0.000000 8 C 1.333504 2.120768 0.000000 9 H 2.130111 3.101662 1.081042 0.000000 10 H 2.127057 2.496845 1.080197 1.805081 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.538387 -0.477838 -0.102351 2 1 0 -1.213263 -1.404501 -0.554469 3 1 0 -2.595809 -0.458350 0.117214 4 6 0 -0.719505 0.543277 0.152343 5 1 0 -1.085372 1.469808 0.604022 6 6 0 0.719283 0.543143 -0.152343 7 1 0 1.085082 1.469906 -0.603859 8 6 0 1.538526 -0.477751 0.102313 9 1 0 1.213967 -1.404256 0.554973 10 1 0 2.595898 -0.457598 -0.117652 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5143880 5.5940895 4.6171761 1|1| IMPERIAL COLLEGE-CHWS-266|FOpt|RPM6|ZDO|C4H6|JIR15|02-Nov-2017|0| |# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop= full gfprint||Title Card Required||0,1|C,-1.538387,-0.477838,-0.102351 |H,-1.213263,-1.404501,-0.554469|H,-2.595809,-0.458351,0.117214|C,-0.7 19505,0.543277,0.152343|H,-1.085372,1.469808,0.604022|C,0.719283,0.543 143,-0.152343|H,1.085082,1.469906,-0.603859|C,1.538526,-0.477751,0.102 313|H,1.213967,-1.404256,0.554973|H,2.595898,-0.457598,-0.117652||Vers ion=EM64W-G09RevD.01|State=1-A|HF=0.0464523|RMSD=6.864e-009|RMSF=4.376 e-005|Dipole=0.000059,0.0561226,0.0001362|PG=C01 [X(C4H6)]||@ ACCORDING TO HEN3RY, LIFE IS MUCH LIKE A SEWER........ YOU GET OUT OF IT JUST WHAT YOU PUT INTO IT........... TOM LEHRER - (THE 3 IS SILENT) 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 Thu Nov 02 11:14:19 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Comp Labs Y3\Exercises\butadieneorbitalsjir15.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.538387,-0.477838,-0.102351 H,0,-1.213263,-1.404501,-0.554469 H,0,-2.595809,-0.458351,0.117214 C,0,-0.719505,0.543277,0.152343 H,0,-1.085372,1.469808,0.604022 C,0,0.719283,0.543143,-0.152343 H,0,1.085082,1.469906,-0.603859 C,0,1.538526,-0.477751,0.102313 H,0,1.213967,-1.404256,0.554973 H,0,2.595898,-0.457598,-0.117652 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0811 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0802 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3335 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0938 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.4707 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0939 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.3335 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.081 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0802 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.2579 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.474 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.2669 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 121.4756 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 124.1347 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 114.3855 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 114.3675 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 124.1618 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 121.4662 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 123.4802 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 123.2437 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 113.2747 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 179.509 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.2988 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -0.0727 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -179.2828 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 136.1541 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) -44.6088 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) -43.1064 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) 136.1308 calculate D2E/DX2 analytically ! ! D9 D(4,6,8,9) 0.2686 calculate D2E/DX2 analytically ! ! D10 D(4,6,8,10) -179.2857 calculate D2E/DX2 analytically ! ! D11 D(7,6,8,9) 179.4539 calculate D2E/DX2 analytically ! ! D12 D(7,6,8,10) -0.1004 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 -1.538387 -0.477838 -0.102351 2 1 0 -1.213263 -1.404501 -0.554469 3 1 0 -2.595809 -0.458351 0.117214 4 6 0 -0.719505 0.543277 0.152343 5 1 0 -1.085372 1.469808 0.604022 6 6 0 0.719283 0.543143 -0.152343 7 1 0 1.085082 1.469906 -0.603859 8 6 0 1.538526 -0.477751 0.102313 9 1 0 1.213967 -1.404256 0.554973 10 1 0 2.595898 -0.457598 -0.117652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081120 0.000000 3 H 1.080153 1.804935 0.000000 4 C 1.333459 2.130075 2.127207 0.000000 5 H 2.120733 3.101630 2.497238 1.093770 0.000000 6 C 2.478301 2.773041 3.473541 1.470695 2.165081 7 H 3.305723 3.680631 4.217473 2.164952 2.483918 8 C 3.083712 2.977007 4.134407 2.478650 3.305985 9 H 2.977546 2.668765 3.949780 2.773682 3.680979 10 H 4.134363 3.949322 5.197017 3.473693 4.217518 6 7 8 9 10 6 C 0.000000 7 H 1.093876 0.000000 8 C 1.333504 2.120768 0.000000 9 H 2.130111 3.101662 1.081042 0.000000 10 H 2.127057 2.496845 1.080197 1.805081 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.538387 -0.477838 -0.102351 2 1 0 -1.213263 -1.404501 -0.554469 3 1 0 -2.595809 -0.458350 0.117214 4 6 0 -0.719505 0.543277 0.152343 5 1 0 -1.085372 1.469808 0.604022 6 6 0 0.719283 0.543143 -0.152343 7 1 0 1.085082 1.469906 -0.603859 8 6 0 1.538526 -0.477751 0.102313 9 1 0 1.213967 -1.404256 0.554973 10 1 0 2.595898 -0.457598 -0.117652 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5143880 5.5940895 4.6171761 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.907130556131 -0.902982176198 -0.193415422418 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -2.292735478897 -2.654121548581 -1.047794622166 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -4.905368537930 -0.866156806905 0.221502295949 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 -1.359667574322 1.026645310136 0.287886485271 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -2.051055763423 2.777535249310 1.141436095247 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 1.359247708925 1.026391711102 -0.287886611253 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 2.050507880629 2.777719875666 -1.141128195869 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 2.907392348607 -0.902818573546 0.193343486843 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 2.294064482691 -2.653659199538 1.048746918155 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 4.905535854452 -0.864735198918 -0.222330121977 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 70.6096872774 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Comp Labs Y3\Exercises\butadieneorbitalsjir15.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) = 0.464523256747E-01 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.63D-01 Max=3.20D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.17D-02 Max=2.32D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.15D-03 Max=3.10D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=8.50D-04 Max=3.59D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.14D-05 Max=2.78D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=8.88D-06 Max=3.00D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=9.75D-07 Max=3.42D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 13 RMS=1.54D-07 Max=4.93D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 1 RMS=1.50D-08 Max=6.75D-08 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=1.85D-09 Max=9.00D-09 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03428 -0.94198 -0.80282 -0.68314 -0.61419 Alpha occ. eigenvalues -- -0.54482 -0.53672 -0.47187 -0.43498 -0.41327 Alpha occ. eigenvalues -- -0.35900 Alpha virt. eigenvalues -- 0.01944 0.06357 0.16000 0.19575 0.21083 Alpha virt. eigenvalues -- 0.21446 0.21752 0.23286 0.23333 0.23591 Alpha virt. eigenvalues -- 0.24262 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03428 -0.94198 -0.80282 -0.68314 -0.61419 1 1 C 1S 0.36787 -0.47749 0.37322 0.22767 -0.04131 2 1PX 0.11687 -0.02854 -0.10607 -0.12941 0.34818 3 1PY 0.10339 -0.09701 -0.13109 -0.29624 -0.14081 4 1PZ 0.02207 -0.02768 -0.01882 -0.11770 -0.09466 5 2 H 1S 0.14537 -0.17414 0.22762 0.26518 0.14749 6 3 H 1S 0.12217 -0.21089 0.22895 0.17457 -0.25330 7 4 C 1S 0.50847 -0.32398 -0.28402 -0.30962 0.00224 8 1PX 0.05421 0.22626 -0.23248 0.14608 0.29115 9 1PY -0.08927 0.10312 -0.23126 -0.13392 -0.30508 10 1PZ -0.03972 0.01368 -0.01216 -0.12970 -0.11803 11 5 H 1S 0.18138 -0.13797 -0.19866 -0.27761 -0.26572 12 6 C 1S 0.50838 0.32408 -0.28402 0.30968 0.00223 13 1PX -0.05426 0.22636 0.23246 0.14584 -0.29118 14 1PY -0.08918 -0.10312 -0.23123 0.13385 -0.30505 15 1PZ 0.03973 0.01370 0.01213 -0.12964 0.11804 16 7 H 1S 0.18134 0.13800 -0.19865 0.27750 -0.26571 17 8 C 1S 0.36770 0.47769 0.37309 -0.22777 -0.04122 18 1PX -0.11685 -0.02859 0.10603 -0.12961 -0.34799 19 1PY 0.10333 0.09703 -0.13101 0.29617 -0.14109 20 1PZ -0.02205 -0.02767 0.01884 -0.11773 0.09482 21 9 H 1S 0.14531 0.17425 0.22757 -0.26524 0.14760 22 10 H 1S 0.12212 0.21098 0.22881 -0.17459 -0.25321 6 7 8 9 10 O O O O O Eigenvalues -- -0.54482 -0.53672 -0.47187 -0.43498 -0.41327 1 1 C 1S -0.01889 0.01257 0.01540 0.00810 0.04584 2 1PX 0.15700 0.44800 -0.19255 0.31098 0.14288 3 1PY 0.40274 0.07123 0.38446 -0.11571 -0.06700 4 1PZ 0.16547 -0.15142 0.08608 -0.12732 0.42746 5 2 H 1S -0.27082 0.09260 -0.31063 0.21707 -0.04663 6 3 H 1S -0.09568 -0.32519 0.17159 -0.27265 -0.01830 7 4 C 1S 0.00869 0.05355 -0.08176 -0.05074 -0.02552 8 1PX -0.31062 -0.04369 -0.06036 -0.40062 0.08562 9 1PY -0.30660 -0.24090 -0.20641 0.14827 -0.32706 10 1PZ -0.00055 -0.24807 -0.25024 0.11125 0.38946 11 5 H 1S -0.11307 -0.17836 -0.25730 0.23379 -0.14555 12 6 C 1S 0.00857 -0.05364 0.08180 -0.05070 0.02549 13 1PX 0.31049 -0.04462 -0.06038 0.40063 0.08552 14 1PY -0.30602 0.24169 0.20644 0.14859 0.32697 15 1PZ -0.00013 -0.24805 -0.25002 -0.11135 0.38949 16 7 H 1S -0.11267 0.17856 0.25724 0.23406 0.14547 17 8 C 1S -0.01895 -0.01247 -0.01537 0.00800 -0.04587 18 1PX -0.15602 0.44862 -0.19223 -0.31074 0.14310 19 1PY 0.40250 -0.07210 -0.38427 -0.11582 0.06727 20 1PZ -0.16598 -0.15115 0.08637 0.12756 0.42732 21 9 H 1S -0.27113 -0.09198 0.31048 0.21704 0.04652 22 10 H 1S -0.09475 0.32563 -0.17155 -0.27261 0.01839 11 12 13 14 15 O V V V V Eigenvalues -- -0.35900 0.01944 0.06357 0.16000 0.19575 1 1 C 1S -0.02278 -0.02409 -0.03299 -0.00360 -0.08201 2 1PX 0.07053 0.07671 -0.10641 0.13617 -0.01737 3 1PY -0.23475 -0.23127 0.13212 -0.00082 -0.29738 4 1PZ 0.49369 0.48047 -0.40999 -0.03069 -0.09038 5 2 H 1S 0.00850 -0.00151 -0.00269 -0.09535 -0.25135 6 3 H 1S 0.01044 0.00737 0.01034 0.21666 0.08806 7 4 C 1S 0.00540 0.00912 0.00679 0.27182 -0.03600 8 1PX 0.07231 -0.08612 0.09155 0.57613 -0.04515 9 1PY -0.11088 0.16892 -0.21644 -0.02088 -0.35036 10 1PZ 0.41736 -0.41334 0.49303 -0.12134 -0.20156 11 5 H 1S 0.06054 0.04693 0.06027 0.05911 0.39824 12 6 C 1S 0.00550 -0.00906 0.00688 -0.27185 -0.03617 13 1PX -0.07236 -0.08616 -0.09155 0.57606 0.04537 14 1PY -0.11078 -0.16893 -0.21640 0.02112 -0.35063 15 1PZ -0.41747 -0.41341 -0.49299 -0.12151 0.20153 16 7 H 1S 0.06066 -0.04701 0.06018 -0.05936 0.39849 17 8 C 1S -0.02273 0.02402 -0.03306 0.00378 -0.08201 18 1PX -0.07067 0.07680 0.10651 0.13605 0.01780 19 1PY -0.23509 0.23146 0.13226 0.00098 -0.29730 20 1PZ -0.49358 0.48040 0.40985 -0.03078 0.09045 21 9 H 1S 0.00861 0.00157 -0.00258 0.09529 -0.25119 22 10 H 1S 0.01037 -0.00736 0.01032 -0.21672 0.08780 16 17 18 19 20 V V V V V Eigenvalues -- 0.21083 0.21446 0.21752 0.23286 0.23333 1 1 C 1S -0.07987 0.19001 0.09318 0.17629 0.40713 2 1PX -0.08023 0.22491 0.44316 -0.37064 -0.12026 3 1PY 0.18165 0.36101 0.12790 0.07851 0.09282 4 1PZ 0.10742 0.11647 -0.04434 0.10396 0.05720 5 2 H 1S 0.30201 0.13480 -0.13391 0.08412 -0.14994 6 3 H 1S -0.04508 0.02224 0.34969 -0.45893 -0.39364 7 4 C 1S 0.24612 -0.38927 -0.26777 0.04333 -0.23241 8 1PX 0.04786 0.15126 0.17650 0.22206 0.20577 9 1PY 0.29818 0.22573 0.14727 -0.12065 0.03845 10 1PZ 0.07882 0.03281 0.04467 -0.08847 -0.00923 11 5 H 1S -0.43742 0.14882 0.10938 0.14934 0.18474 12 6 C 1S -0.24661 0.39103 -0.26488 -0.04249 -0.23245 13 1PX 0.04748 0.15246 -0.17548 0.22286 -0.20492 14 1PY -0.29811 -0.22667 0.14603 0.11988 0.03896 15 1PZ 0.07869 0.03316 -0.04457 -0.08818 0.00883 16 7 H 1S 0.43771 -0.14950 0.10787 -0.14947 0.18398 17 8 C 1S 0.07995 -0.19068 0.09149 -0.17854 0.40632 18 1PX -0.08051 0.22806 -0.44189 -0.37057 0.11864 19 1PY -0.18110 -0.36169 0.12554 -0.07873 0.09261 20 1PZ 0.10747 0.11616 0.04520 0.10408 -0.05679 21 9 H 1S -0.30178 -0.13380 -0.13433 -0.08266 -0.15024 22 10 H 1S 0.04538 -0.02454 0.34999 0.46042 -0.39165 21 22 V V Eigenvalues -- 0.23591 0.24262 1 1 C 1S -0.20286 0.37794 2 1PX -0.07762 0.06662 3 1PY 0.30158 -0.14925 4 1PZ 0.14586 -0.06871 5 2 H 1S 0.42528 -0.40850 6 3 H 1S 0.02617 -0.16878 7 4 C 1S -0.17855 0.01349 8 1PX 0.11158 0.02084 9 1PY -0.15710 0.28316 10 1PZ -0.10938 0.08058 11 5 H 1S 0.27897 -0.20736 12 6 C 1S -0.17840 -0.01336 13 1PX -0.11192 0.02092 14 1PY -0.15700 -0.28312 15 1PZ 0.10942 0.08056 16 7 H 1S 0.27887 0.20720 17 8 C 1S -0.20249 -0.37801 18 1PX 0.07821 0.06674 19 1PY 0.30190 0.14931 20 1PZ -0.14630 -0.06891 21 9 H 1S 0.42568 0.40874 22 10 H 1S 0.02516 0.16859 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX -0.03931 1.09647 3 1PY -0.05131 -0.04588 1.06587 4 1PZ -0.00991 -0.02898 0.02956 1.04960 5 2 H 1S 0.55356 0.27016 -0.68625 -0.34074 0.84623 6 3 H 1S 0.55676 -0.79038 0.04325 0.17576 -0.00043 7 4 C 1S 0.32541 0.32340 0.38966 0.09255 0.00427 8 1PX -0.30042 -0.11393 -0.39583 0.05576 0.01145 9 1PY -0.39590 -0.40499 -0.19099 -0.40256 0.01451 10 1PZ -0.09610 0.05717 -0.39967 0.79940 0.00344 11 5 H 1S -0.00798 -0.00464 -0.02168 -0.01312 0.08890 12 6 C 1S -0.00453 -0.01838 0.00049 0.01517 -0.01915 13 1PX 0.01080 0.02874 0.00662 0.00264 0.02847 14 1PY 0.00784 -0.00179 -0.01073 0.03011 0.00012 15 1PZ -0.00459 -0.02118 -0.01217 -0.01012 -0.00394 16 7 H 1S 0.03269 0.04105 0.00356 0.07041 0.00639 17 8 C 1S -0.01059 -0.01277 0.01821 -0.03167 0.00229 18 1PX 0.01278 0.00770 0.00472 -0.00007 -0.00957 19 1PY 0.01823 -0.00471 0.04777 -0.09513 -0.00112 20 1PZ 0.03168 -0.00006 0.09505 -0.13919 -0.00727 21 9 H 1S 0.00228 0.00956 -0.00110 0.00728 0.01499 22 10 H 1S 0.00386 0.00206 -0.00701 0.01001 -0.00279 6 7 8 9 10 6 3 H 1S 0.85117 7 4 C 1S -0.01424 1.10585 8 1PX -0.00116 -0.01171 0.97876 9 1PY 0.00992 0.05840 -0.02666 1.03796 10 1PZ 0.00284 0.02512 -0.00895 0.03114 0.99013 11 5 H 1S -0.02233 0.56277 -0.27283 0.68013 0.32795 12 6 C 1S 0.05262 0.26151 0.46088 -0.02297 -0.10664 13 1PX -0.07808 -0.46083 -0.63700 0.02239 0.18312 14 1PY -0.00600 -0.02294 -0.02236 0.09262 0.01956 15 1PZ 0.01772 0.10666 0.18320 -0.01958 0.18102 16 7 H 1S -0.01135 -0.02062 -0.02969 0.01343 -0.01624 17 8 C 1S 0.00386 -0.00452 -0.01082 0.00785 0.00459 18 1PX -0.00206 0.01840 0.02879 0.00176 -0.02118 19 1PY -0.00701 0.00048 -0.00664 -0.01073 0.01215 20 1PZ -0.01003 -0.01515 0.00262 -0.03009 -0.01014 21 9 H 1S -0.00279 -0.01913 -0.02845 0.00014 0.00391 22 10 H 1S 0.00861 0.05261 0.07808 -0.00600 -0.01770 11 12 13 14 15 11 5 H 1S 0.85875 12 6 C 1S -0.02064 1.10587 13 1PX 0.02970 0.01170 0.97875 14 1PY 0.01342 0.05835 0.02667 1.03795 15 1PZ 0.01624 -0.02512 -0.00897 -0.03118 0.99015 16 7 H 1S -0.00238 0.56269 0.27280 0.68020 -0.32796 17 8 C 1S 0.03269 0.32540 0.30044 -0.39584 0.09602 18 1PX -0.04107 -0.32362 -0.11411 0.40518 0.05725 19 1PY 0.00354 0.38953 0.39587 -0.19069 0.39988 20 1PZ -0.07038 -0.09262 0.05578 0.40246 0.79927 21 9 H 1S 0.00637 0.00427 -0.01144 0.01453 -0.00339 22 10 H 1S -0.01134 -0.01424 0.00120 0.00991 -0.00283 16 17 18 19 20 16 7 H 1S 0.85876 17 8 C 1S -0.00799 1.11921 18 1PX 0.00466 0.03934 1.09640 19 1PY -0.02166 -0.05132 0.04587 1.06590 20 1PZ 0.01317 0.00990 -0.02898 -0.02954 1.04962 21 9 H 1S 0.08889 0.55363 -0.26972 -0.68623 0.34103 22 10 H 1S -0.02235 0.55674 0.79031 0.04363 -0.17603 21 22 21 9 H 1S 0.84623 22 10 H 1S -0.00047 0.85117 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.00000 1.09647 3 1PY 0.00000 0.00000 1.06587 4 1PZ 0.00000 0.00000 0.00000 1.04960 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84623 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85117 7 4 C 1S 0.00000 1.10585 8 1PX 0.00000 0.00000 0.97876 9 1PY 0.00000 0.00000 0.00000 1.03796 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.99013 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85875 12 6 C 1S 0.00000 1.10587 13 1PX 0.00000 0.00000 0.97875 14 1PY 0.00000 0.00000 0.00000 1.03795 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.99015 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 0.85876 17 8 C 1S 0.00000 1.11921 18 1PX 0.00000 0.00000 1.09640 19 1PY 0.00000 0.00000 0.00000 1.06590 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04962 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 0.84623 22 10 H 1S 0.00000 0.85117 Gross orbital populations: 1 1 1 C 1S 1.11920 2 1PX 1.09647 3 1PY 1.06587 4 1PZ 1.04960 5 2 H 1S 0.84623 6 3 H 1S 0.85117 7 4 C 1S 1.10585 8 1PX 0.97876 9 1PY 1.03796 10 1PZ 0.99013 11 5 H 1S 0.85875 12 6 C 1S 1.10587 13 1PX 0.97875 14 1PY 1.03795 15 1PZ 0.99015 16 7 H 1S 0.85876 17 8 C 1S 1.11921 18 1PX 1.09640 19 1PY 1.06590 20 1PZ 1.04962 21 9 H 1S 0.84623 22 10 H 1S 0.85117 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331136 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.846228 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851172 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112702 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858750 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112717 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.858764 0.000000 0.000000 0.000000 8 C 0.000000 4.331132 0.000000 0.000000 9 H 0.000000 0.000000 0.846231 0.000000 10 H 0.000000 0.000000 0.000000 0.851168 Mulliken charges: 1 1 C -0.331136 2 H 0.153772 3 H 0.148828 4 C -0.112702 5 H 0.141250 6 C -0.112717 7 H 0.141236 8 C -0.331132 9 H 0.153769 10 H 0.148832 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028535 4 C 0.028548 6 C 0.028519 8 C -0.028531 APT charges: 1 1 C -0.427463 2 H 0.168156 3 H 0.195528 4 C -0.085369 5 H 0.149157 6 C -0.085361 7 H 0.149112 8 C -0.427457 9 H 0.168179 10 H 0.195502 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063779 4 C 0.063788 6 C 0.063751 8 C -0.063776 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.1426 Z= 0.0003 Tot= 0.1426 N-N= 7.060968727742D+01 E-N=-1.143401318981D+02 KE=-1.311220348836D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034283 -1.013597 2 O -0.941983 -0.919923 3 O -0.802816 -0.789240 4 O -0.683135 -0.673591 5 O -0.614189 -0.577679 6 O -0.544819 -0.475384 7 O -0.536719 -0.498297 8 O -0.471873 -0.460902 9 O -0.434981 -0.423352 10 O -0.413268 -0.383703 11 O -0.359000 -0.340434 12 V 0.019444 -0.241448 13 V 0.063572 -0.213492 14 V 0.160001 -0.164489 15 V 0.195752 -0.190153 16 V 0.210829 -0.215875 17 V 0.214460 -0.145034 18 V 0.217515 -0.160811 19 V 0.232857 -0.178392 20 V 0.233329 -0.205443 21 V 0.235913 -0.192406 22 V 0.242625 -0.195042 Total kinetic energy from orbitals=-1.311220348836D+01 Exact polarizability: 50.208 0.000 36.603 3.205 0.000 11.233 Approx polarizability: 30.370 -0.001 29.168 1.596 0.000 7.193 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 --- -0.3261 -0.1717 -0.0419 2.2701 4.8160 10.7735 Low frequencies --- 78.3673 282.0576 431.2946 Diagonal vibrational polarizability: 1.8282944 2.9854214 5.6165887 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 78.3655 282.0576 431.2945 Red. masses -- 1.6803 2.2346 1.3835 Frc consts -- 0.0061 0.1047 0.1516 IR Inten -- 0.1992 0.7318 7.4055 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.06 0.08 0.20 -0.05 -0.02 -0.04 -0.02 0.04 2 1 0.17 -0.18 0.39 0.38 0.11 -0.22 -0.27 0.07 -0.29 3 1 0.04 -0.05 -0.07 0.22 -0.35 0.07 0.04 -0.02 0.49 4 6 -0.02 0.06 -0.11 0.02 0.08 0.08 0.05 -0.07 -0.07 5 1 -0.15 0.17 -0.44 -0.03 -0.04 0.25 0.12 -0.16 0.20 6 6 0.02 0.06 0.11 -0.02 0.08 -0.08 0.05 0.07 -0.07 7 1 0.15 0.17 0.44 0.03 -0.04 -0.24 0.12 0.16 0.20 8 6 -0.07 -0.06 -0.08 -0.20 -0.05 0.02 -0.04 0.02 0.04 9 1 -0.17 -0.18 -0.39 -0.38 0.11 0.22 -0.27 -0.07 -0.29 10 1 -0.04 -0.05 0.07 -0.22 -0.35 -0.07 0.04 0.02 0.49 4 5 6 A A A Frequencies -- 601.7592 675.1881 915.4420 Red. masses -- 1.7105 1.3264 1.5074 Frc consts -- 0.3649 0.3563 0.7443 IR Inten -- 1.8379 0.5696 4.9952 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 0.02 0.02 0.02 -0.01 0.12 -0.01 -0.03 2 1 0.27 0.24 -0.28 0.15 -0.12 0.36 -0.36 -0.16 0.02 3 1 0.11 -0.38 0.29 -0.08 0.17 -0.52 0.14 0.52 0.16 4 6 -0.09 0.14 -0.02 0.03 -0.02 0.11 0.08 -0.01 -0.02 5 1 0.02 0.12 0.07 0.08 0.01 0.08 -0.02 -0.06 0.03 6 6 -0.09 -0.14 -0.02 -0.03 -0.02 -0.11 -0.08 -0.01 0.02 7 1 0.02 -0.12 0.07 -0.08 0.01 -0.08 0.02 -0.06 -0.03 8 6 0.05 -0.03 0.02 -0.02 0.02 0.01 -0.12 -0.01 0.03 9 1 0.27 -0.24 -0.28 -0.15 -0.12 -0.36 0.36 -0.16 -0.02 10 1 0.11 0.38 0.29 0.08 0.17 0.52 -0.14 0.52 -0.16 7 8 9 A A A Frequencies -- 935.4312 973.0471 1038.6775 Red. masses -- 1.1659 1.3851 1.5464 Frc consts -- 0.6011 0.7727 0.9830 IR Inten -- 29.0108 4.8193 38.7602 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.03 -0.01 -0.02 0.02 -0.10 0.03 0.04 2 1 -0.15 0.05 -0.22 0.00 -0.10 0.20 0.34 0.20 -0.09 3 1 0.06 0.03 0.23 -0.03 0.02 -0.08 -0.12 -0.42 -0.20 4 6 0.01 -0.02 0.07 -0.05 0.05 -0.11 0.07 -0.08 0.00 5 1 -0.20 0.19 -0.54 0.05 -0.26 0.60 0.19 0.08 -0.20 6 6 0.01 0.02 0.07 0.05 0.05 0.11 0.07 0.08 0.00 7 1 -0.20 -0.19 -0.54 -0.05 -0.26 -0.60 0.19 -0.08 -0.20 8 6 0.01 0.00 -0.03 0.01 -0.02 -0.02 -0.10 -0.03 0.04 9 1 -0.15 -0.05 -0.21 0.00 -0.10 -0.20 0.34 -0.20 -0.09 10 1 0.06 -0.03 0.23 0.03 0.02 0.08 -0.12 0.42 -0.20 10 11 12 A A A Frequencies -- 1045.1805 1046.8733 1136.9499 Red. masses -- 1.3423 1.3380 1.6111 Frc consts -- 0.8640 0.8640 1.2270 IR Inten -- 18.1446 134.7289 0.0656 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.11 -0.03 0.05 -0.10 0.02 0.05 0.02 2 1 -0.09 0.19 -0.45 0.13 -0.18 0.47 0.27 0.12 0.00 3 1 -0.09 0.17 -0.42 0.08 -0.21 0.42 0.04 -0.03 0.01 4 6 0.00 0.01 -0.03 0.01 -0.02 0.03 0.11 -0.06 -0.09 5 1 -0.02 0.00 -0.02 0.02 -0.02 0.04 0.61 0.11 0.00 6 6 0.01 0.01 0.03 0.01 0.02 0.03 -0.11 -0.06 0.09 7 1 0.02 0.00 0.02 0.02 0.02 0.04 -0.61 0.11 0.00 8 6 -0.02 -0.05 -0.11 -0.03 -0.05 -0.10 -0.02 0.05 -0.02 9 1 0.09 0.20 0.47 0.13 0.17 0.45 -0.27 0.12 0.00 10 1 0.09 0.18 0.44 0.07 0.21 0.41 -0.04 -0.03 -0.01 13 14 15 A A A Frequencies -- 1259.3932 1285.9952 1328.6334 Red. masses -- 1.1425 1.3852 1.0874 Frc consts -- 1.0677 1.3497 1.1310 IR Inten -- 0.3126 0.2050 10.9186 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.03 0.02 -0.06 -0.02 -0.02 -0.03 -0.01 2 1 -0.19 -0.12 -0.01 -0.33 -0.16 -0.02 0.46 0.15 -0.04 3 1 0.00 -0.05 -0.02 -0.01 -0.08 -0.03 0.03 0.46 0.18 4 6 -0.04 0.01 0.03 -0.09 0.05 0.03 -0.03 -0.03 0.00 5 1 0.60 0.28 -0.03 0.50 0.29 -0.01 0.14 0.04 -0.02 6 6 -0.04 -0.01 0.03 0.09 0.05 -0.03 -0.03 0.03 0.00 7 1 0.60 -0.28 -0.03 -0.50 0.29 0.01 0.14 -0.04 -0.02 8 6 0.01 0.05 -0.03 -0.02 -0.06 0.02 -0.02 0.03 -0.01 9 1 -0.19 0.12 -0.01 0.33 -0.16 0.02 0.46 -0.14 -0.04 10 1 0.00 0.05 -0.02 0.01 -0.08 0.04 0.03 -0.46 0.18 16 17 18 A A A Frequencies -- 1350.5687 1778.1579 1789.3025 Red. masses -- 1.2737 8.4036 9.0955 Frc consts -- 1.3688 15.6550 17.1572 IR Inten -- 24.4810 2.3400 0.9379 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 -0.02 -0.24 -0.30 -0.07 0.24 0.29 0.07 2 1 0.42 0.12 -0.04 0.11 -0.16 -0.10 -0.11 0.18 0.08 3 1 0.02 0.49 0.20 -0.20 0.03 0.08 0.19 0.01 -0.02 4 6 -0.08 0.00 0.02 0.26 0.33 0.07 -0.38 -0.29 -0.05 5 1 0.09 0.06 0.00 -0.23 0.06 0.10 -0.01 -0.20 -0.09 6 6 0.08 0.00 -0.02 0.27 -0.33 0.07 0.37 -0.28 0.05 7 1 -0.09 0.06 0.00 -0.23 -0.06 0.10 0.01 -0.20 0.09 8 6 0.03 -0.06 0.02 -0.24 0.30 -0.07 -0.24 0.28 -0.07 9 1 -0.42 0.12 0.04 0.11 0.16 -0.10 0.10 0.18 -0.08 10 1 -0.02 0.49 -0.20 -0.20 -0.03 0.08 -0.19 0.01 0.02 19 20 21 A A A Frequencies -- 2721.4926 2723.5274 2746.4110 Red. masses -- 1.0802 1.0832 1.0829 Frc consts -- 4.7140 4.7340 4.8125 IR Inten -- 34.4185 0.0362 74.0940 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 -0.02 -0.04 0.03 0.02 -0.03 0.02 0.01 2 1 -0.11 0.38 0.18 0.11 -0.39 -0.18 0.05 -0.21 -0.10 3 1 -0.39 -0.02 0.07 0.42 0.02 -0.08 0.29 0.01 -0.05 4 6 -0.01 0.02 0.01 0.00 -0.02 -0.01 -0.02 0.04 0.02 5 1 0.13 -0.33 -0.16 -0.12 0.29 0.14 0.19 -0.49 -0.24 6 6 -0.01 -0.02 0.01 0.00 -0.02 0.01 -0.02 -0.04 0.02 7 1 0.13 0.33 -0.16 0.12 0.29 -0.14 0.20 0.51 -0.25 8 6 0.04 0.03 -0.02 0.04 0.03 -0.02 -0.03 -0.02 0.01 9 1 -0.11 -0.38 0.18 -0.11 -0.38 0.18 0.05 0.22 -0.10 10 1 -0.39 0.02 0.07 -0.42 0.02 0.08 0.30 -0.01 -0.06 22 23 24 A A A Frequencies -- 2752.4669 2784.5739 2790.6101 Red. masses -- 1.0854 1.0550 1.0544 Frc consts -- 4.8448 4.8197 4.8381 IR Inten -- 127.9740 140.4539 75.1135 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.01 0.03 0.04 0.01 -0.03 -0.04 -0.01 2 1 -0.05 0.20 0.10 0.15 -0.42 -0.21 -0.15 0.43 0.21 3 1 -0.25 -0.01 0.05 -0.49 0.01 0.10 0.49 -0.01 -0.10 4 6 0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.21 0.53 0.26 0.01 -0.04 -0.02 0.00 0.02 0.01 6 6 -0.01 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.20 0.52 -0.25 0.01 0.04 -0.02 0.00 0.02 -0.01 8 6 -0.03 -0.02 0.01 0.03 -0.04 0.01 0.03 -0.04 0.01 9 1 0.05 0.20 -0.09 0.15 0.43 -0.21 0.15 0.43 -0.21 10 1 0.24 -0.01 -0.04 -0.49 -0.01 0.10 -0.49 -0.01 0.10 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 83.88531 322.61572 390.87554 X 0.99998 0.00001 -0.00663 Y -0.00001 1.00000 -0.00002 Z 0.00663 0.00002 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03253 0.26847 0.22159 Rotational constants (GHZ): 21.51439 5.59409 4.61718 Zero-point vibrational energy 206184.8 (Joules/Mol) 49.27934 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 112.75 405.82 620.54 865.80 971.44 (Kelvin) 1317.12 1345.88 1400.00 1494.42 1503.78 1506.22 1635.82 1811.98 1850.26 1911.60 1943.16 2558.37 2574.40 3915.62 3918.54 3951.47 3960.18 4006.38 4015.06 Zero-point correction= 0.078532 (Hartree/Particle) Thermal correction to Energy= 0.083447 Thermal correction to Enthalpy= 0.084392 Thermal correction to Gibbs Free Energy= 0.051318 Sum of electronic and zero-point Energies= 0.124984 Sum of electronic and thermal Energies= 0.129900 Sum of electronic and thermal Enthalpies= 0.130844 Sum of electronic and thermal Free Energies= 0.097771 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.364 16.167 69.609 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.874 Vibrational 50.587 10.205 7.851 Vibration 1 0.600 1.964 3.931 Vibration 2 0.681 1.707 1.521 Vibration 3 0.792 1.402 0.854 Vibration 4 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.248495D-23 -23.604682 -54.351788 Total V=0 0.329065D+13 12.517281 28.822106 Vib (Bot) 0.432170D-35 -35.364345 -81.429414 Vib (Bot) 1 0.262865D+01 0.419732 0.966469 Vib (Bot) 2 0.680898D+00 -0.166918 -0.384342 Vib (Bot) 3 0.403582D+00 -0.394068 -0.907376 Vib (Bot) 4 0.247690D+00 -0.606092 -1.395579 Vib (V=0) 0.572293D+01 0.757618 1.744480 Vib (V=0) 1 0.317578D+01 0.501850 1.155552 Vib (V=0) 2 0.134476D+01 0.128645 0.296217 Vib (V=0) 3 0.114256D+01 0.057878 0.133268 Vib (V=0) 4 0.105799D+01 0.024481 0.056369 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368173D+05 4.566051 10.513722 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023262 0.000007889 0.000042266 2 1 0.000020773 0.000013006 -0.000026625 3 1 0.000016591 0.000023793 -0.000002670 4 6 -0.000065069 -0.000089522 0.000041454 5 1 0.000004328 0.000008242 -0.000031564 6 6 0.000127367 -0.000018481 -0.000022390 7 1 -0.000011359 -0.000038883 0.000022525 8 6 -0.000009164 0.000116986 -0.000048388 9 1 -0.000029224 -0.000019477 0.000013747 10 1 -0.000030979 -0.000003553 0.000011645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127367 RMS 0.000043762 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000118938 RMS 0.000030789 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00092 0.01925 0.02098 0.02549 0.02713 Eigenvalues --- 0.04658 0.04742 0.08558 0.08610 0.10478 Eigenvalues --- 0.10539 0.10951 0.11244 0.13353 0.14008 Eigenvalues --- 0.26892 0.26925 0.27507 0.27644 0.28095 Eigenvalues --- 0.28164 0.42701 0.77696 0.78861 Angle between quadratic step and forces= 68.28 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00049215 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04302 0.00001 0.00000 0.00003 0.00003 2.04305 R2 2.04119 -0.00002 0.00000 -0.00007 -0.00007 2.04113 R3 2.51987 -0.00005 0.00000 -0.00006 -0.00006 2.51982 R4 2.06693 -0.00001 0.00000 0.00000 0.00000 2.06692 R5 2.77921 0.00005 0.00000 0.00017 0.00017 2.77938 R6 2.06713 -0.00005 0.00000 -0.00020 -0.00020 2.06692 R7 2.51996 -0.00012 0.00000 -0.00014 -0.00014 2.51982 R8 2.04287 0.00003 0.00000 0.00018 0.00018 2.04305 R9 2.04128 -0.00003 0.00000 -0.00015 -0.00015 2.04113 A1 1.97672 0.00003 0.00000 0.00035 0.00035 1.97708 A2 2.15503 -0.00002 0.00000 -0.00020 -0.00020 2.15483 A3 2.15141 -0.00001 0.00000 -0.00015 -0.00015 2.15126 A4 2.12015 -0.00001 0.00000 -0.00001 -0.00001 2.12013 A5 2.16656 0.00003 0.00000 0.00024 0.00024 2.16680 A6 1.99640 -0.00002 0.00000 -0.00023 -0.00023 1.99617 A7 1.99609 0.00002 0.00000 0.00009 0.00009 1.99617 A8 2.16703 -0.00003 0.00000 -0.00024 -0.00024 2.16680 A9 2.11999 0.00001 0.00000 0.00015 0.00015 2.12013 A10 2.15514 -0.00003 0.00000 -0.00031 -0.00031 2.15483 A11 2.15101 0.00002 0.00000 0.00025 0.00025 2.15126 A12 1.97702 0.00001 0.00000 0.00006 0.00006 1.97708 D1 3.13302 -0.00003 0.00000 -0.00099 -0.00099 3.13203 D2 0.00522 -0.00001 0.00000 -0.00038 -0.00038 0.00484 D3 -0.00127 0.00000 0.00000 -0.00047 -0.00047 -0.00174 D4 -3.12908 0.00002 0.00000 0.00014 0.00014 -3.12893 D5 2.37634 -0.00001 0.00000 0.00076 0.00076 2.37710 D6 -0.77857 -0.00001 0.00000 0.00059 0.00059 -0.77798 D7 -0.75235 0.00001 0.00000 0.00134 0.00134 -0.75101 D8 2.37593 0.00001 0.00000 0.00117 0.00117 2.37710 D9 0.00469 0.00000 0.00000 0.00015 0.00015 0.00484 D10 -3.12913 0.00001 0.00000 0.00019 0.00019 -3.12893 D11 3.13206 0.00000 0.00000 -0.00003 -0.00003 3.13203 D12 -0.00175 0.00000 0.00000 0.00001 0.00001 -0.00174 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.001451 0.001800 YES RMS Displacement 0.000492 0.001200 YES Predicted change in Energy=-8.151741D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0811 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0802 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3335 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0938 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4707 -DE/DX = 0.0001 ! ! R6 R(6,7) 1.0939 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3335 -DE/DX = -0.0001 ! ! R8 R(8,9) 1.081 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0802 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.2579 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.474 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.2669 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.4756 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.1347 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3855 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.3675 -DE/DX = 0.0 ! ! A8 A(4,6,8) 124.1618 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.4662 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.4802 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.2437 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.2747 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.509 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.2988 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.0727 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.2828 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 136.1541 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -44.6088 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -43.1064 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 136.1308 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) 0.2686 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) -179.2857 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) 179.4539 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) -0.1004 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-266|Freq|RPM6|ZDO|C4H6|JIR15|02-Nov-2017|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-1.538387,-0.477838,-0.102351|H,-1.213263,-1.4045 01,-0.554469|H,-2.595809,-0.458351,0.117214|C,-0.719505,0.543277,0.152 343|H,-1.085372,1.469808,0.604022|C,0.719283,0.543143,-0.152343|H,1.08 5082,1.469906,-0.603859|C,1.538526,-0.477751,0.102313|H,1.213967,-1.40 4256,0.554973|H,2.595898,-0.457598,-0.117652||Version=EM64W-G09RevD.01 |State=1-A|HF=0.0464523|RMSD=1.115e-009|RMSF=4.376e-005|ZeroPoint=0.07 85316|Thermal=0.0834474|Dipole=0.000059,0.0561226,0.0001362|DipoleDeri v=-0.5077557,0.0113079,0.0049624,-0.05625,-0.3631639,0.0013373,-0.0151 34,-0.0098755,-0.4114703,0.0822666,-0.0412592,-0.0131415,0.0644941,0.2 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YOU GET OUT OF IT JUST WHAT YOU PUT INTO IT........... TOM LEHRER - (THE 3 IS SILENT) 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 Thu Nov 02 11:14:23 2017.