Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 15136. 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 28-Jan-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\spk15\Y3C\Exercise 1\Butadiene\transbutadiene.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; -------------- transbutadiene -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.09454 2.66263 0.00027 H -2.69632 3.65577 0.00038 C -4.43527 2.46518 0.00038 H -4.83349 1.47204 0.00028 H -5.09792 3.3053 0.00057 C -2.14083 1.45348 0. C -0.7997 1.64828 -0.00239 H -2.53707 0.45956 0.00169 H -0.13705 0.80823 0.00791 H -0.40347 2.64213 -0.01456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.3552 estimate D2E/DX2 ! ! R3 R(1,6) 1.54 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.07 estimate D2E/DX2 ! ! R6 R(6,7) 1.3552 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(7,9) 1.07 estimate D2E/DX2 ! ! R9 R(7,10) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.2269 estimate D2E/DX2 ! ! A2 A(2,1,6) 119.8865 estimate D2E/DX2 ! ! A3 A(3,1,6) 119.8865 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.2269 estimate D2E/DX2 ! ! A5 A(1,3,5) 119.8865 estimate D2E/DX2 ! ! A6 A(4,3,5) 119.8865 estimate D2E/DX2 ! ! A7 A(1,6,7) 120.0 estimate D2E/DX2 ! ! A8 A(1,6,8) 120.0 estimate D2E/DX2 ! ! A9 A(7,6,8) 120.0 estimate D2E/DX2 ! ! A10 A(6,7,9) 120.0 estimate D2E/DX2 ! ! A11 A(6,7,10) 120.0 estimate D2E/DX2 ! ! A12 A(9,7,10) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 0.0 estimate D2E/DX2 ! ! D3 D(6,1,3,4) 0.0 estimate D2E/DX2 ! ! D4 D(6,1,3,5) 180.0 estimate D2E/DX2 ! ! D5 D(2,1,6,7) -0.1111 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 179.8889 estimate D2E/DX2 ! ! D7 D(3,1,6,7) 179.8889 estimate D2E/DX2 ! ! D8 D(3,1,6,8) -0.1111 estimate D2E/DX2 ! ! D9 D(1,6,7,9) 179.3518 estimate D2E/DX2 ! ! D10 D(1,6,7,10) -0.6482 estimate D2E/DX2 ! ! D11 D(8,6,7,9) -0.6482 estimate D2E/DX2 ! ! D12 D(8,6,7,10) 179.3518 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 -3.094535 2.662630 0.000274 2 1 0 -2.696321 3.655770 0.000376 3 6 0 -4.435274 2.465177 0.000385 4 1 0 -4.833488 1.472038 0.000282 5 1 0 -5.097915 3.305299 0.000575 6 6 0 -2.140827 1.453482 0.000000 7 6 0 -0.799702 1.648279 -0.002387 8 1 0 -2.537072 0.459557 0.001694 9 1 0 -0.137052 0.808226 0.007906 10 1 0 -0.403465 2.642134 -0.014565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.355200 2.107479 0.000000 4 H 2.107479 3.055514 1.070000 0.000000 5 H 2.103938 2.427032 1.070000 1.852234 0.000000 6 C 1.540000 2.271265 2.507591 2.692725 3.489068 7 C 2.509019 2.761736 3.726219 4.037635 4.606556 8 H 2.272510 3.200178 2.761464 2.509710 3.828337 9 H 3.490785 3.828631 4.606544 4.743123 5.553881 10 H 2.691189 2.506963 4.035717 4.581970 4.741084 6 7 8 9 10 6 C 0.000000 7 C 1.355200 0.000000 8 H 1.070000 2.105120 0.000000 9 H 2.105120 1.070000 2.425223 0.000000 10 H 2.105120 1.070000 3.052243 1.853294 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 0.630780 0.442686 -0.001429 2 1 0 0.534761 1.508366 -0.004115 3 6 0 1.858222 -0.131725 0.000534 4 1 0 1.954241 -1.197405 0.003220 5 1 0 2.734340 0.482536 -0.000606 6 6 0 -0.630175 -0.441391 0.000212 7 6 0 -1.858752 0.130592 0.000531 8 1 0 -0.536267 -1.507262 0.001101 9 1 0 -2.734852 -0.483625 -0.008813 10 1 0 -1.952677 1.196418 0.010126 --------------------------------------------------------------------- Rotational constants (GHZ): 38.7513852 4.3649872 3.9231021 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.192001091659 0.836555009946 -0.002700134390 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 1.010552662344 2.850397821527 -0.007775918561 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 C3 Shell 3 SP 6 bf 6 - 9 3.511531347171 -0.248924437761 0.001009114963 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 H4 Shell 4 S 6 bf 10 - 10 3.692979776487 -2.262767249342 0.006084899134 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 5.167153697585 0.911860711841 -0.001145420427 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 -1.190857235057 -0.834107736181 0.000400776543 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 16 - 19 -3.512532223056 0.246783068692 0.001002823163 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -1.013397951299 -2.848311667049 0.002079977340 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -5.168120633459 -0.913918164253 -0.016654069493 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 -3.690025435963 2.260903119102 0.019135050332 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 69.7094450793 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) = 0.531141961330E-01 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 1.0041 ********************************************************************** 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 -- -1.01965 -0.95255 -0.76442 -0.72219 -0.58710 Alpha occ. eigenvalues -- -0.57650 -0.49160 -0.49101 -0.44132 -0.42913 Alpha occ. eigenvalues -- -0.35274 Alpha virt. eigenvalues -- 0.00955 0.06519 0.14656 0.19100 0.21051 Alpha virt. eigenvalues -- 0.21135 0.21804 0.23242 0.23584 0.23725 Alpha virt. eigenvalues -- 0.24167 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.01965 -0.95255 -0.76442 -0.72219 -0.58710 1 1 C 1S 0.50041 0.30814 -0.29719 -0.31997 -0.02599 2 1PX 0.00428 0.25484 0.27298 0.00444 -0.23418 3 1PY -0.08730 -0.03101 0.00301 -0.32343 -0.31442 4 1PZ 0.00026 0.00013 0.00017 0.00062 0.00134 5 2 H 1S 0.19767 0.11333 -0.15420 -0.34955 -0.19931 6 3 C 1S 0.37347 0.48496 0.37969 0.18409 0.03898 7 1PX -0.14172 -0.08179 0.22124 0.12628 -0.07323 8 1PY 0.04551 0.06097 -0.03918 -0.23536 -0.42616 9 1PZ -0.00017 -0.00020 0.00024 0.00057 0.00131 10 4 H 1S 0.15114 0.19144 0.21477 0.24039 0.28885 11 5 H 1S 0.13425 0.21064 0.27343 0.07486 -0.17636 12 6 C 1S 0.50071 -0.30759 -0.29522 0.32175 -0.02362 13 1PX -0.00460 0.25516 -0.27292 0.00600 0.23064 14 1PY 0.08713 -0.03052 -0.00506 -0.32352 0.31880 15 1PZ -0.00003 -0.00007 0.00017 0.00008 0.00121 16 7 C 1S 0.37380 -0.48463 0.37862 -0.18642 0.03738 17 1PX 0.14195 -0.08198 -0.22018 0.12816 0.08091 18 1PY -0.04520 0.06062 0.03770 -0.23565 0.42732 19 1PZ -0.00001 0.00007 -0.00013 -0.00068 0.00342 20 8 H 1S 0.19783 -0.11351 -0.15184 0.35052 -0.20163 21 9 H 1S 0.13426 -0.21033 0.27288 -0.07683 -0.18187 22 10 H 1S 0.15155 -0.19146 0.21308 -0.24182 0.28842 6 7 8 9 10 O O O O O Eigenvalues -- -0.57650 -0.49160 -0.49101 -0.44132 -0.42913 1 1 C 1S -0.11740 -0.06568 -0.05652 0.06005 0.00287 2 1PX -0.19916 0.40042 -0.05005 -0.29080 -0.01055 3 1PY 0.25789 -0.33126 -0.05868 -0.36556 -0.00836 4 1PZ -0.00025 0.00271 0.00162 -0.01425 0.54555 5 2 H 1S 0.12798 -0.33095 -0.06186 -0.25054 -0.00592 6 3 C 1S 0.07938 0.04164 -0.02722 0.00255 -0.00019 7 1PX 0.48369 -0.33555 0.21545 0.19650 0.00608 8 1PY 0.08144 0.37227 0.32017 0.26342 0.00681 9 1PZ 0.00023 0.00006 0.00025 -0.01245 0.44979 10 4 H 1S 0.02218 -0.28984 -0.22523 -0.20369 -0.00456 11 5 H 1S 0.34560 -0.03436 0.25357 0.25589 0.00692 12 6 C 1S 0.11777 0.01675 0.08491 0.06105 0.00133 13 1PX -0.20336 -0.24055 0.32469 0.28994 0.00863 14 1PY 0.25136 0.11235 -0.31713 0.36639 0.01197 15 1PZ 0.00075 0.00313 0.00353 -0.01894 0.54515 16 7 C 1S -0.08055 0.04390 -0.02317 0.00280 -0.00007 17 1PX 0.48225 0.35292 -0.18712 -0.19510 -0.00867 18 1PY 0.07536 0.09610 0.48128 -0.26360 -0.01487 19 1PZ 0.00219 0.00438 0.00631 -0.01964 0.44914 20 8 H 1S -0.12367 -0.10932 0.31832 -0.25089 -0.00869 21 9 H 1S -0.34311 -0.23796 -0.09429 0.25530 0.00990 22 10 H 1S -0.02610 0.05379 0.36288 -0.20403 -0.00864 11 12 13 14 15 O V V V V Eigenvalues -- -0.35274 0.00955 0.06519 0.14656 0.19100 1 1 C 1S 0.00104 0.00068 -0.00069 -0.31755 -0.12735 2 1PX -0.00181 -0.00081 0.00120 0.51017 -0.27338 3 1PY -0.00221 -0.00176 -0.00079 0.31116 0.32555 4 1PZ -0.43131 -0.44992 -0.56009 -0.00030 -0.00100 5 2 H 1S -0.00029 -0.00021 0.00021 0.01985 -0.26555 6 3 C 1S -0.00016 -0.00001 -0.00001 0.00500 0.14882 7 1PX 0.00106 -0.00013 -0.00017 0.07741 -0.31586 8 1PY -0.00128 0.00132 0.00113 0.04475 0.25982 9 1PZ -0.56005 0.54576 0.43130 -0.00032 -0.00078 10 4 H 1S -0.00021 -0.00009 0.00009 0.06562 0.19733 11 5 H 1S 0.00066 0.00021 -0.00021 -0.17235 -0.01164 12 6 C 1S -0.00016 -0.00021 0.00029 0.31896 0.12832 13 1PX 0.00084 -0.00036 0.00078 0.50894 -0.27608 14 1PY 0.00201 -0.00019 0.00057 0.31092 0.32767 15 1PZ 0.43161 -0.44963 0.56033 -0.00145 -0.00033 16 7 C 1S 0.00011 0.00014 0.00010 -0.00578 -0.14943 17 1PX -0.00279 -0.00188 0.00174 0.07649 -0.31821 18 1PY -0.00663 -0.00455 0.00385 0.04493 0.26235 19 1PZ 0.56032 0.54545 -0.43161 0.00261 0.00170 20 8 H 1S -0.00203 -0.00106 0.00065 -0.02072 0.26739 21 9 H 1S 0.00156 -0.00099 0.00119 0.17213 0.01177 22 10 H 1S -0.00163 0.00088 -0.00120 -0.06523 -0.19983 16 17 18 19 20 V V V V V Eigenvalues -- 0.21051 0.21135 0.21804 0.23242 0.23584 1 1 C 1S 0.21582 -0.39411 -0.21927 0.00291 0.22186 2 1PX 0.32275 -0.07592 -0.04386 0.15597 0.18998 3 1PY -0.22444 -0.12316 -0.16097 0.04859 0.06361 4 1PZ 0.00067 0.00019 0.00054 -0.00004 -0.00010 5 2 H 1S 0.08921 0.41859 0.30829 -0.02472 -0.19943 6 3 C 1S -0.05395 0.17118 0.04133 -0.38541 -0.38627 7 1PX 0.41469 -0.26519 -0.24293 -0.22504 -0.07490 8 1PY -0.23659 -0.07615 -0.26844 -0.10081 -0.16979 9 1PZ 0.00079 0.00009 0.00052 0.00014 0.00042 10 4 H 1S -0.22848 -0.18211 -0.29094 0.19524 0.13529 11 5 H 1S -0.15785 0.11850 0.30859 0.47934 0.40416 12 6 C 1S 0.16956 0.40538 -0.23526 -0.00006 0.22304 13 1PX -0.31119 -0.10894 0.04906 0.15483 -0.19277 14 1PY 0.23271 -0.09114 0.16601 0.04580 -0.06442 15 1PZ -0.00022 0.00054 -0.00106 0.00018 -0.00015 16 7 C 1S -0.03305 -0.17186 0.04634 0.38318 -0.39231 17 1PX -0.38055 -0.30033 0.25581 -0.22261 0.07536 18 1PY 0.24162 -0.03956 0.26889 -0.09578 0.16816 19 1PZ 0.00085 -0.00178 0.00408 -0.00165 0.00159 20 8 H 1S 0.13227 -0.39251 0.32469 0.02075 -0.20078 21 9 H 1S -0.14428 -0.12515 0.31483 -0.47369 0.40805 22 10 H 1S -0.24618 0.14263 -0.29432 -0.19754 0.14082 21 22 V V Eigenvalues -- 0.23725 0.24167 1 1 C 1S -0.06151 -0.13531 2 1PX -0.03612 0.09940 3 1PY -0.25621 -0.32899 4 1PZ 0.00085 0.00068 5 2 H 1S 0.25304 0.34104 6 3 C 1S -0.15904 -0.24051 7 1PX 0.08096 0.03836 8 1PY 0.36883 0.24521 9 1PZ -0.00095 -0.00053 10 4 H 1S 0.42527 0.35479 11 5 H 1S -0.13578 0.01024 12 6 C 1S 0.06029 -0.13539 13 1PX -0.03682 -0.09767 14 1PY -0.25421 0.33084 15 1PZ -0.00053 0.00012 16 7 C 1S 0.15567 -0.23843 17 1PX 0.08316 -0.04094 18 1PY 0.36882 -0.24865 19 1PZ 0.00341 -0.00201 20 8 H 1S -0.25063 0.34255 21 9 H 1S 0.13962 0.00547 22 10 H 1S -0.42301 0.35608 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12328 2 1PX -0.02675 0.96305 3 1PY 0.06068 -0.01986 1.05091 4 1PZ -0.00018 -0.00001 -0.00021 0.96774 5 2 H 1S 0.58367 -0.09847 0.78478 -0.00201 0.86029 6 3 C 1S 0.30641 0.44402 -0.22191 0.00074 -0.00892 7 1PX -0.47095 -0.48406 0.29824 -0.00130 0.01883 8 1PY 0.20663 0.28787 -0.02665 0.00264 -0.01893 9 1PZ -0.00103 -0.00086 0.00295 0.97423 0.00012 10 4 H 1S 0.00658 -0.01687 0.00479 -0.00002 0.08121 11 5 H 1S -0.01162 0.00152 0.01167 0.00000 -0.01401 12 6 C 1S 0.25024 -0.37728 -0.26838 0.00058 -0.01830 13 1PX 0.37655 -0.43991 -0.36134 0.00088 -0.03434 14 1PY 0.26801 -0.36152 -0.18020 0.00083 -0.02634 15 1PZ 0.00048 -0.00070 -0.00008 0.22308 -0.00016 16 7 C 1S -0.01614 0.01167 -0.00580 0.00001 -0.01161 17 1PX -0.02574 0.02540 0.02487 -0.00007 -0.00555 18 1PY -0.01817 0.00127 -0.00020 -0.00009 0.00705 19 1PZ -0.00005 0.00028 0.00014 0.00733 0.00023 20 8 H 1S -0.01831 0.03445 0.02651 -0.00015 0.06178 21 9 H 1S 0.05437 -0.06573 -0.03976 0.00027 0.00076 22 10 H 1S -0.01972 0.01881 0.01939 -0.00015 0.02005 6 7 8 9 10 6 3 C 1S 1.12603 7 1PX 0.06172 1.05730 8 1PY -0.02866 0.03328 1.12299 9 1PZ 0.00014 -0.00019 -0.00020 1.03224 10 4 H 1S 0.56330 0.07810 -0.80287 0.00208 0.84717 11 5 H 1S 0.56554 0.66052 0.45954 -0.00098 -0.01049 12 6 C 1S -0.01612 0.02578 0.01809 0.00007 -0.01980 13 1PX -0.01152 0.02521 0.00124 0.00002 -0.01883 14 1PY 0.00577 0.02492 -0.00011 -0.00019 -0.01938 15 1PZ -0.00009 0.00019 -0.00004 0.00744 -0.00003 16 7 C 1S 0.02310 -0.02796 0.00737 -0.00018 0.00231 17 1PX 0.02796 -0.03148 0.00949 0.00060 0.00596 18 1PY -0.00735 0.00947 -0.00002 0.00175 -0.00234 19 1PZ -0.00009 0.00010 -0.00059 -0.22307 0.00000 20 8 H 1S -0.01163 0.00555 -0.00707 0.00058 0.01993 21 9 H 1S -0.00682 0.01194 -0.00243 0.00016 -0.00363 22 10 H 1S 0.00231 -0.00594 0.00231 -0.00010 0.00178 11 12 13 14 15 11 5 H 1S 0.84863 12 6 C 1S 0.05450 1.12331 13 1PX 0.06570 0.02713 0.96325 14 1PY 0.03977 -0.06035 -0.01998 1.05124 15 1PZ 0.00016 -0.00021 0.00006 0.00046 0.96772 16 7 C 1S -0.00685 0.30610 -0.44420 0.22145 0.00014 17 1PX -0.01197 0.47103 -0.48483 0.29787 -0.00272 18 1PY 0.00245 -0.20616 0.28758 -0.02633 -0.00684 19 1PZ -0.00003 -0.00021 0.00007 -0.00068 0.97421 20 8 H 1S 0.00080 0.58329 0.09829 -0.78512 -0.00082 21 9 H 1S 0.01149 -0.01173 -0.00132 -0.01162 -0.00053 22 10 H 1S -0.00363 0.00684 0.01665 -0.00462 0.00051 16 17 18 19 20 16 7 C 1S 1.12610 17 1PX -0.06200 1.05720 18 1PY 0.02833 0.03293 1.12313 19 1PZ 0.00003 0.00002 0.00004 1.03230 20 8 H 1S -0.00865 -0.01865 0.01869 0.00045 0.86038 21 9 H 1S 0.56609 -0.66008 -0.45940 -0.00540 -0.01394 22 10 H 1S 0.56292 -0.07797 0.80316 0.00557 0.08114 21 22 21 9 H 1S 0.84844 22 10 H 1S -0.01070 0.84731 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12328 2 1PX 0.00000 0.96305 3 1PY 0.00000 0.00000 1.05091 4 1PZ 0.00000 0.00000 0.00000 0.96774 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86029 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.12603 7 1PX 0.00000 1.05730 8 1PY 0.00000 0.00000 1.12299 9 1PZ 0.00000 0.00000 0.00000 1.03224 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.84717 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.84863 12 6 C 1S 0.00000 1.12331 13 1PX 0.00000 0.00000 0.96325 14 1PY 0.00000 0.00000 0.00000 1.05124 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.96772 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.12610 17 1PX 0.00000 1.05720 18 1PY 0.00000 0.00000 1.12313 19 1PZ 0.00000 0.00000 0.00000 1.03230 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86038 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 0.84844 22 10 H 1S 0.00000 0.84731 Gross orbital populations: 1 1 1 C 1S 1.12328 2 1PX 0.96305 3 1PY 1.05091 4 1PZ 0.96774 5 2 H 1S 0.86029 6 3 C 1S 1.12603 7 1PX 1.05730 8 1PY 1.12299 9 1PZ 1.03224 10 4 H 1S 0.84717 11 5 H 1S 0.84863 12 6 C 1S 1.12331 13 1PX 0.96325 14 1PY 1.05124 15 1PZ 0.96772 16 7 C 1S 1.12610 17 1PX 1.05720 18 1PY 1.12313 19 1PZ 1.03230 20 8 H 1S 0.86038 21 9 H 1S 0.84844 22 10 H 1S 0.84731 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.104979 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.860290 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.338554 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.847169 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.848630 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.105511 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 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 C 4.338734 0.000000 0.000000 0.000000 8 H 0.000000 0.860381 0.000000 0.000000 9 H 0.000000 0.000000 0.848442 0.000000 10 H 0.000000 0.000000 0.000000 0.847310 Mulliken charges: 1 1 C -0.104979 2 H 0.139710 3 C -0.338554 4 H 0.152831 5 H 0.151370 6 C -0.105511 7 C -0.338734 8 H 0.139619 9 H 0.151558 10 H 0.152690 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034731 3 C -0.034353 6 C 0.034108 7 C -0.034486 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0022 Y= 0.0008 Z= 0.0006 Tot= 0.0024 N-N= 6.970944507928D+01 E-N=-1.125864657425D+02 KE=-1.306977648294D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.019651 -1.000827 2 O -0.952550 -0.926978 3 O -0.764424 -0.755873 4 O -0.722186 -0.711337 5 O -0.587097 -0.547578 6 O -0.576500 -0.527330 7 O -0.491598 -0.444698 8 O -0.491015 -0.464700 9 O -0.441325 -0.426522 10 O -0.429127 -0.393996 11 O -0.352738 -0.335048 12 V 0.009554 -0.245074 13 V 0.065186 -0.210973 14 V 0.146561 -0.173816 15 V 0.191003 -0.152919 16 V 0.210511 -0.132054 17 V 0.211350 -0.211335 18 V 0.218039 -0.204897 19 V 0.232415 -0.208990 20 V 0.235844 -0.202185 21 V 0.237251 -0.182416 22 V 0.241666 -0.181997 Total kinetic energy from orbitals=-1.306977648294D+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 -0.007505905 -0.048716666 -0.000247606 2 1 0.009510553 0.002939222 0.000007148 3 6 0.037520313 0.003888162 0.000004060 4 1 -0.008501089 -0.001345822 -0.000007144 5 1 -0.007902411 -0.000855817 0.000022466 6 6 0.007719450 0.048042583 -0.000044878 7 6 -0.037618724 -0.003298967 0.000044737 8 1 -0.009857435 -0.002932830 0.000250240 9 1 0.007782694 0.000922257 -0.000267939 10 1 0.008852555 0.001357877 0.000238917 ------------------------------------------------------------------- Cartesian Forces: Max 0.048716666 RMS 0.016462367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048937445 RMS 0.011019883 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 0.01463 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.28519 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.53930 0.53930 RFO step: Lambda=-1.32842500D-02 EMin= 2.36824101D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05359852 RMS(Int)= 0.00070013 Iteration 2 RMS(Cart)= 0.00069451 RMS(Int)= 0.00000686 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000686 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00627 0.00000 0.01625 0.01625 2.03826 R2 2.56096 -0.02114 0.00000 -0.03825 -0.03825 2.52271 R3 2.91018 -0.04894 0.00000 -0.16396 -0.16396 2.74622 R4 2.02201 0.00441 0.00000 0.01144 0.01144 2.03345 R5 2.02201 0.00422 0.00000 0.01095 0.01095 2.03296 R6 2.56096 -0.02091 0.00000 -0.03784 -0.03784 2.52311 R7 2.02201 0.00638 0.00000 0.01653 0.01653 2.03854 R8 2.02201 0.00409 0.00000 0.01062 0.01062 2.03262 R9 2.02201 0.00454 0.00000 0.01177 0.01177 2.03377 A1 2.09836 0.00597 0.00000 0.03721 0.03721 2.13557 A2 2.09241 -0.00966 0.00000 -0.05303 -0.05303 2.03938 A3 2.09241 0.00369 0.00000 0.01582 0.01582 2.10824 A4 2.09836 0.00542 0.00000 0.03129 0.03129 2.12965 A5 2.09241 0.00410 0.00000 0.02365 0.02365 2.11606 A6 2.09241 -0.00952 0.00000 -0.05494 -0.05494 2.03748 A7 2.09440 0.00341 0.00000 0.01462 0.01462 2.10901 A8 2.09440 -0.00986 0.00000 -0.05440 -0.05440 2.04000 A9 2.09440 0.00645 0.00000 0.03978 0.03978 2.13417 A10 2.09440 0.00381 0.00000 0.02196 0.02196 2.11636 A11 2.09440 0.00590 0.00000 0.03407 0.03407 2.12846 A12 2.09440 -0.00971 0.00000 -0.05603 -0.05603 2.03836 D1 3.14159 0.00001 0.00000 0.00027 0.00028 -3.14131 D2 0.00000 -0.00001 0.00000 -0.00003 -0.00002 -0.00002 D3 0.00000 -0.00002 0.00000 -0.00061 -0.00063 -0.00063 D4 3.14159 -0.00003 0.00000 -0.00092 -0.00093 3.14066 D5 -0.00194 -0.00002 0.00000 -0.00042 -0.00040 -0.00234 D6 3.13965 0.00000 0.00000 0.00018 0.00018 3.13984 D7 3.13965 0.00001 0.00000 0.00046 0.00046 3.14011 D8 -0.00194 0.00003 0.00000 0.00107 0.00105 -0.00089 D9 3.13028 0.00023 0.00000 0.00591 0.00591 3.13619 D10 -0.01131 0.00023 0.00000 0.00588 0.00589 -0.00542 D11 -0.01131 0.00022 0.00000 0.00530 0.00529 -0.00602 D12 3.13028 0.00022 0.00000 0.00528 0.00527 3.13555 Item Value Threshold Converged? Maximum Force 0.048937 0.000450 NO RMS Force 0.011020 0.000300 NO Maximum Displacement 0.135569 0.001800 NO RMS Displacement 0.053929 0.001200 NO Predicted change in Energy=-6.970820D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.072115 2.624533 -0.000724 2 1 0 -2.625927 3.606519 -0.001614 3 6 0 -4.394329 2.440516 0.000227 4 1 0 -4.833656 1.458229 0.001373 5 1 0 -5.073747 3.274617 0.000161 6 6 0 -2.163168 1.490640 0.000538 7 6 0 -0.840600 1.673655 -0.002109 8 1 0 -2.608812 0.508248 0.003117 9 1 0 -0.161690 0.839389 0.003768 10 1 0 -0.401608 2.656245 -0.010196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078602 0.000000 3 C 1.334958 2.118209 0.000000 4 H 2.112651 3.080458 1.076056 0.000000 5 H 2.104553 2.470219 1.075794 1.832187 0.000000 6 C 1.453237 2.165893 2.424942 2.670685 3.413801 7 C 2.425661 2.631228 3.635529 3.998865 4.525773 8 H 2.166408 3.098322 2.630920 2.419173 3.705227 9 H 3.414283 3.705335 4.525356 4.712774 5.482577 10 H 2.670712 2.418820 3.998558 4.591125 4.712894 6 7 8 9 10 6 C 0.000000 7 C 1.335174 0.000000 8 H 1.078749 2.117729 0.000000 9 H 2.104769 1.075617 2.469425 0.000000 10 H 2.112308 1.076226 3.079906 1.832682 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 0.590612 0.423723 -0.000669 2 1 0 0.425594 1.489624 -0.002756 3 6 0 1.814304 -0.109839 0.000421 4 1 0 1.972635 -1.174182 0.002246 5 1 0 2.693383 0.510283 -0.000773 6 6 0 -0.590300 -0.423239 -0.000200 7 6 0 -1.814605 0.109458 0.000408 8 1 0 -0.425914 -1.489390 0.000199 9 1 0 -2.693236 -0.510976 -0.004207 10 1 0 -1.972534 1.174021 0.005525 --------------------------------------------------------------------- Rotational constants (GHZ): 40.8715428 4.5853984 4.1228583 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 70.4415626259 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\spk15\Y3C\Exercise 1\Butadiene\transbutadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.000024 -0.000005 -0.007170 Ang= 0.82 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) = 0.470443255956E-01 A.U. after 11 cycles NFock= 10 Conv=0.98D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010560547 -0.000277202 -0.000048083 2 1 0.002127137 0.006852479 -0.000024440 3 6 0.001786724 0.004413804 0.000008886 4 1 -0.005078553 -0.000295442 -0.000004180 5 1 -0.005092412 -0.000788869 -0.000006952 6 6 0.010898699 0.000052853 -0.000087947 7 6 -0.002145682 -0.004158122 0.000020163 8 1 -0.002193804 -0.006761772 0.000155683 9 1 0.005126065 0.000761132 -0.000139123 10 1 0.005132374 0.000201141 0.000125992 ------------------------------------------------------------------- Cartesian Forces: Max 0.010898699 RMS 0.004011285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018247116 RMS 0.005032561 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= -6.07D-03 DEPred=-6.97D-03 R= 8.71D-01 TightC=F SS= 1.41D+00 RLast= 2.22D-01 DXNew= 5.0454D-01 6.6737D-01 Trust test= 8.71D-01 RLast= 2.22D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01524 0.01526 0.02681 0.02681 Eigenvalues --- 0.02681 0.02681 0.13091 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16334 0.21179 0.22000 Eigenvalues --- 0.34611 0.37178 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.40518 0.53930 0.61800 RFO step: Lambda=-2.18992388D-03 EMin= 2.36824128D-03 Quartic linear search produced a step of -0.11548. Iteration 1 RMS(Cart)= 0.03467513 RMS(Int)= 0.00030262 Iteration 2 RMS(Cart)= 0.00028846 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03826 0.00712 -0.00188 0.02149 0.01961 2.05787 R2 2.52271 0.00785 0.00442 0.00194 0.00635 2.52906 R3 2.74622 0.01825 0.01893 0.00772 0.02666 2.77288 R4 2.03345 0.00234 -0.00132 0.00884 0.00751 2.04097 R5 2.03296 0.00260 -0.00126 0.00931 0.00804 2.04100 R6 2.52311 0.00760 0.00437 0.00165 0.00602 2.52913 R7 2.03854 0.00706 -0.00191 0.02144 0.01953 2.05807 R8 2.03262 0.00264 -0.00123 0.00931 0.00808 2.04070 R9 2.03377 0.00228 -0.00136 0.00877 0.00741 2.04118 A1 2.13557 -0.00440 -0.00430 -0.00711 -0.01140 2.12416 A2 2.03938 -0.00257 0.00612 -0.02538 -0.01926 2.02013 A3 2.10824 0.00697 -0.00183 0.03249 0.03066 2.13890 A4 2.12965 0.00311 -0.00361 0.02671 0.02310 2.15274 A5 2.11606 0.00297 -0.00273 0.02354 0.02081 2.13688 A6 2.03748 -0.00607 0.00634 -0.05025 -0.04391 1.99357 A7 2.10901 0.00686 -0.00169 0.03166 0.02997 2.13898 A8 2.04000 -0.00262 0.00628 -0.02615 -0.01987 2.02013 A9 2.13417 -0.00424 -0.00459 -0.00551 -0.01010 2.12407 A10 2.11636 0.00292 -0.00254 0.02276 0.02022 2.13658 A11 2.12846 0.00322 -0.00393 0.02820 0.02427 2.15273 A12 2.03836 -0.00614 0.00647 -0.05096 -0.04449 1.99387 D1 -3.14131 -0.00002 -0.00003 -0.00041 -0.00044 3.14144 D2 -0.00002 0.00000 0.00000 -0.00004 -0.00004 -0.00006 D3 -0.00063 0.00000 0.00007 -0.00020 -0.00013 -0.00076 D4 3.14066 0.00002 0.00011 0.00017 0.00028 3.14094 D5 -0.00234 0.00002 0.00005 0.00142 0.00146 -0.00088 D6 3.13984 0.00001 -0.00002 0.00124 0.00122 3.14106 D7 3.14011 0.00000 -0.00005 0.00122 0.00117 3.14128 D8 -0.00089 -0.00001 -0.00012 0.00104 0.00092 0.00003 D9 3.13619 0.00011 -0.00068 0.00613 0.00545 -3.14155 D10 -0.00542 0.00011 -0.00068 0.00620 0.00552 0.00009 D11 -0.00602 0.00012 -0.00061 0.00631 0.00570 -0.00032 D12 3.13555 0.00012 -0.00061 0.00638 0.00577 3.14132 Item Value Threshold Converged? Maximum Force 0.018247 0.000450 NO RMS Force 0.005033 0.000300 NO Maximum Displacement 0.103593 0.001800 NO RMS Displacement 0.034640 0.001200 NO Predicted change in Energy=-1.177180D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.088830 2.619598 -0.001513 2 1 0 -2.640924 3.612193 -0.004273 3 6 0 -4.415947 2.446805 0.000480 4 1 0 -4.888124 1.475460 0.003081 5 1 0 -5.108056 3.275958 -0.000483 6 6 0 -2.146266 1.495025 0.000599 7 6 0 -0.819095 1.667702 -0.001749 8 1 0 -2.594214 0.502335 0.003885 9 1 0 -0.127408 0.838404 -0.000228 10 1 0 -0.346789 2.639111 -0.005259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088978 0.000000 3 C 1.338320 2.123408 0.000000 4 H 2.132260 3.100902 1.080032 0.000000 5 H 2.123225 2.489941 1.080051 1.813885 0.000000 6 C 1.467343 2.174192 2.461166 2.741929 3.455998 7 C 2.461260 2.664603 3.680265 4.073570 4.580576 8 H 2.174276 3.110220 2.664524 2.491785 3.743315 9 H 3.455817 3.743218 4.580232 4.803152 5.545135 10 H 2.742113 2.491976 4.073704 4.688057 4.803672 6 7 8 9 10 6 C 0.000000 7 C 1.338359 0.000000 8 H 1.089083 2.123479 0.000000 9 H 2.122955 1.079893 2.489597 0.000000 10 H 2.132389 1.080148 3.101099 1.814028 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 0.604647 0.415596 0.000023 2 1 0 0.438880 1.491883 -0.000411 3 6 0 1.837035 -0.106247 0.000077 4 1 0 2.031876 -1.168559 0.000642 5 1 0 2.725890 0.507306 -0.000355 6 6 0 -0.604621 -0.415528 -0.000201 7 6 0 -1.837092 0.106219 0.000101 8 1 0 -0.438838 -1.491919 -0.000293 9 1 0 -2.725579 -0.507588 -0.000025 10 1 0 -2.032042 1.168629 0.000444 --------------------------------------------------------------------- Rotational constants (GHZ): 41.5298375 4.4542596 4.0227969 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 70.0841205378 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\spk15\Y3C\Exercise 1\Butadiene\transbutadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000001 -0.000322 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) = 0.456700405155E-01 A.U. after 11 cycles NFock= 10 Conv=0.55D-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 -0.005167200 -0.002279852 0.000065631 2 1 -0.000018629 0.002062655 -0.000013839 3 6 0.005356954 0.001784749 -0.000025415 4 1 -0.001058930 0.000531005 0.000009849 5 1 -0.001041185 -0.000757185 -0.000007845 6 6 0.005189504 0.002251372 -0.000066319 7 6 -0.005449986 -0.001703441 0.000021379 8 1 0.000038286 -0.002013345 0.000018398 9 1 0.001116864 0.000714956 -0.000004148 10 1 0.001034322 -0.000590914 0.000002308 ------------------------------------------------------------------- Cartesian Forces: Max 0.005449986 RMS 0.002182829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003475034 RMS 0.001251739 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= -1.37D-03 DEPred=-1.18D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 8.4853D-01 3.0937D-01 Trust test= 1.17D+00 RLast= 1.03D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01529 0.01529 0.02679 0.02681 Eigenvalues --- 0.02681 0.02681 0.09893 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16522 0.20817 0.22000 Eigenvalues --- 0.34601 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37314 0.37815 0.53930 0.69068 RFO step: Lambda=-1.79487359D-04 EMin= 2.36824953D-03 Quartic linear search produced a step of 0.21472. Iteration 1 RMS(Cart)= 0.00973685 RMS(Int)= 0.00004984 Iteration 2 RMS(Cart)= 0.00005236 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05787 0.00187 0.00421 0.00483 0.00904 2.06691 R2 2.52906 -0.00343 0.00136 -0.01066 -0.00930 2.51976 R3 2.77288 0.00227 0.00572 -0.00155 0.00417 2.77705 R4 2.04097 -0.00001 0.00161 -0.00036 0.00125 2.04222 R5 2.04100 0.00009 0.00173 -0.00011 0.00162 2.04262 R6 2.52913 -0.00348 0.00129 -0.01070 -0.00941 2.51972 R7 2.05807 0.00182 0.00419 0.00468 0.00887 2.06694 R8 2.04070 0.00017 0.00173 0.00014 0.00188 2.04258 R9 2.04118 -0.00008 0.00159 -0.00055 0.00104 2.04223 A1 2.12416 -0.00147 -0.00245 -0.00696 -0.00941 2.11475 A2 2.02013 0.00031 -0.00413 0.00303 -0.00111 2.01902 A3 2.13890 0.00117 0.00658 0.00394 0.01052 2.14942 A4 2.15274 0.00074 0.00496 0.00485 0.00981 2.16255 A5 2.13688 0.00094 0.00447 0.00630 0.01077 2.14765 A6 1.99357 -0.00168 -0.00943 -0.01116 -0.02058 1.97298 A7 2.13898 0.00116 0.00644 0.00391 0.01034 2.14933 A8 2.02013 0.00031 -0.00427 0.00303 -0.00124 2.01889 A9 2.12407 -0.00147 -0.00217 -0.00693 -0.00910 2.11497 A10 2.13658 0.00098 0.00434 0.00659 0.01093 2.14751 A11 2.15273 0.00072 0.00521 0.00475 0.00996 2.16269 A12 1.99387 -0.00170 -0.00955 -0.01134 -0.02089 1.97298 D1 3.14144 0.00000 -0.00009 -0.00024 -0.00034 3.14110 D2 -0.00006 0.00000 -0.00001 -0.00026 -0.00027 -0.00032 D3 -0.00076 0.00002 -0.00003 0.00103 0.00101 0.00025 D4 3.14094 0.00002 0.00006 0.00102 0.00107 -3.14118 D5 -0.00088 0.00001 0.00031 0.00166 0.00198 0.00110 D6 3.14106 0.00000 0.00026 0.00088 0.00114 -3.14099 D7 3.14128 0.00000 0.00025 0.00046 0.00071 -3.14120 D8 0.00003 -0.00001 0.00020 -0.00032 -0.00013 -0.00010 D9 -3.14155 -0.00001 0.00117 -0.00038 0.00079 -3.14075 D10 0.00009 0.00000 0.00118 -0.00033 0.00086 0.00095 D11 -0.00032 0.00001 0.00122 0.00046 0.00168 0.00136 D12 3.14132 0.00001 0.00124 0.00051 0.00174 -3.14012 Item Value Threshold Converged? Maximum Force 0.003475 0.000450 NO RMS Force 0.001252 0.000300 NO Maximum Displacement 0.025498 0.001800 NO RMS Displacement 0.009732 0.001200 NO Predicted change in Energy=-1.290570D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.093522 2.616987 -0.001490 2 1 0 -2.649640 3.616623 -0.005413 3 6 0 -4.416341 2.449342 0.000725 4 1 0 -4.901616 1.483734 0.004145 5 1 0 -5.115088 3.274030 -0.000891 6 6 0 -2.141558 1.497460 0.000186 7 6 0 -0.818776 1.665222 -0.001588 8 1 0 -2.585577 0.497867 0.003514 9 1 0 -0.120084 0.840513 -0.001111 10 1 0 -0.333448 2.630812 -0.003537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093764 0.000000 3 C 1.333401 2.117501 0.000000 4 H 2.133893 3.101726 1.080696 0.000000 5 H 2.125661 2.489141 1.080908 1.802985 0.000000 6 C 1.469551 2.179227 2.465911 2.760096 3.463825 7 C 2.465832 2.675826 3.682026 4.086876 4.587653 8 H 2.179151 3.119426 2.675809 2.517135 3.755732 9 H 3.463697 3.755724 4.587608 4.824605 5.556264 10 H 2.760110 2.517255 4.086926 4.709990 4.824709 6 7 8 9 10 6 C 0.000000 7 C 1.333379 0.000000 8 H 1.093778 2.117624 0.000000 9 H 2.125544 1.080887 2.489193 0.000000 10 H 2.133955 1.080700 3.101869 1.802971 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 0.608747 0.411429 0.000067 2 1 0 0.449484 1.493535 0.000864 3 6 0 1.838018 -0.105148 -0.000123 4 1 0 2.046289 -1.165584 -0.000456 5 1 0 2.732490 0.501714 0.000193 6 6 0 -0.608792 -0.411481 0.000151 7 6 0 -1.837996 0.105197 -0.000100 8 1 0 -0.449385 -1.493580 -0.000051 9 1 0 -2.732420 -0.501697 0.000722 10 1 0 -2.046322 1.165627 -0.001238 --------------------------------------------------------------------- Rotational constants (GHZ): 41.8837567 4.4380439 4.0128398 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 70.0566916170 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\spk15\Y3C\Exercise 1\Butadiene\transbutadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000308 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) = 0.455546504065E-01 A.U. after 10 cycles NFock= 9 Conv=0.66D-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 0.002178616 0.000258575 -0.000045704 2 1 -0.000062821 0.000008078 0.000023054 3 6 -0.001585444 -0.000202648 -0.000001158 4 1 -0.000058687 0.000032960 0.000008847 5 1 -0.000016995 -0.000139054 0.000006591 6 6 -0.002229058 -0.000233859 0.000059734 7 6 0.001606137 0.000185259 -0.000000061 8 1 0.000084267 -0.000006081 -0.000040352 9 1 0.000035603 0.000131450 0.000020547 10 1 0.000048382 -0.000034679 -0.000031497 ------------------------------------------------------------------- Cartesian Forces: Max 0.002229058 RMS 0.000708803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001712189 RMS 0.000431939 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= -1.15D-04 DEPred=-1.29D-04 R= 8.94D-01 TightC=F SS= 1.41D+00 RLast= 4.54D-02 DXNew= 8.4853D-01 1.3616D-01 Trust test= 8.94D-01 RLast= 4.54D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01523 0.01523 0.02681 0.02681 Eigenvalues --- 0.02681 0.02682 0.09179 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16356 0.21270 0.22000 Eigenvalues --- 0.34450 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37298 0.40260 0.53931 0.72291 RFO step: Lambda=-7.03220168D-06 EMin= 2.36818313D-03 Quartic linear search produced a step of -0.11189. Iteration 1 RMS(Cart)= 0.00087385 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06691 -0.00002 -0.00101 0.00082 -0.00020 2.06672 R2 2.51976 0.00169 0.00104 0.00154 0.00258 2.52234 R3 2.77705 -0.00033 -0.00047 -0.00077 -0.00124 2.77581 R4 2.04222 0.00000 -0.00014 0.00003 -0.00011 2.04211 R5 2.04262 -0.00010 -0.00018 -0.00016 -0.00034 2.04228 R6 2.51972 0.00171 0.00105 0.00157 0.00262 2.52234 R7 2.06694 -0.00003 -0.00099 0.00077 -0.00022 2.06672 R8 2.04258 -0.00008 -0.00021 -0.00008 -0.00029 2.04229 R9 2.04223 -0.00001 -0.00012 -0.00001 -0.00013 2.04209 A1 2.11475 0.00006 0.00105 -0.00091 0.00015 2.11489 A2 2.01902 0.00019 0.00012 0.00108 0.00120 2.02022 A3 2.14942 -0.00025 -0.00118 -0.00017 -0.00135 2.14807 A4 2.16255 0.00002 -0.00110 0.00101 -0.00009 2.16247 A5 2.14765 0.00009 -0.00121 0.00159 0.00038 2.14803 A6 1.97298 -0.00012 0.00230 -0.00260 -0.00030 1.97269 A7 2.14933 -0.00024 -0.00116 -0.00012 -0.00128 2.14805 A8 2.01889 0.00020 0.00014 0.00115 0.00129 2.02018 A9 2.11497 0.00004 0.00102 -0.00103 -0.00001 2.11496 A10 2.14751 0.00011 -0.00122 0.00172 0.00050 2.14801 A11 2.16269 0.00000 -0.00111 0.00091 -0.00020 2.16249 A12 1.97298 -0.00012 0.00234 -0.00263 -0.00030 1.97269 D1 3.14110 0.00002 0.00004 0.00080 0.00083 -3.14125 D2 -0.00032 0.00000 0.00003 0.00037 0.00040 0.00007 D3 0.00025 0.00000 -0.00011 -0.00019 -0.00030 -0.00005 D4 -3.14118 -0.00002 -0.00012 -0.00062 -0.00074 3.14127 D5 0.00110 -0.00002 -0.00022 -0.00098 -0.00121 -0.00011 D6 -3.14099 0.00000 -0.00013 -0.00027 -0.00040 -3.14139 D7 -3.14120 0.00000 -0.00008 -0.00005 -0.00013 -3.14133 D8 -0.00010 0.00002 0.00001 0.00067 0.00068 0.00058 D9 -3.14075 -0.00001 -0.00009 -0.00016 -0.00025 -3.14100 D10 0.00095 -0.00002 -0.00010 -0.00045 -0.00055 0.00040 D11 0.00136 -0.00003 -0.00019 -0.00092 -0.00110 0.00026 D12 -3.14012 -0.00003 -0.00020 -0.00121 -0.00140 -3.14152 Item Value Threshold Converged? Maximum Force 0.001712 0.000450 NO RMS Force 0.000432 0.000300 NO Maximum Displacement 0.001742 0.001800 YES RMS Displacement 0.000874 0.001200 YES Predicted change in Energy=-5.379737D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.092641 2.617346 -0.001685 2 1 0 -2.648769 3.616876 -0.004843 3 6 0 -4.416792 2.449379 0.000535 4 1 0 -4.901847 1.483728 0.003970 5 1 0 -5.115835 3.273584 -0.000696 6 6 0 -2.142480 1.497149 0.000386 7 6 0 -0.818331 1.665150 -0.001534 8 1 0 -2.586394 0.497639 0.003341 9 1 0 -0.119284 0.840942 -0.000543 10 1 0 -0.333279 2.630799 -0.004390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093660 0.000000 3 C 1.334763 2.118722 0.000000 4 H 2.135029 3.102702 1.080636 0.000000 5 H 2.126961 2.490839 1.080729 1.802609 0.000000 6 C 1.468895 2.179357 2.465611 2.759403 3.463605 7 C 2.465597 2.675771 3.682926 4.087548 4.588639 8 H 2.179329 3.119871 2.675754 2.516684 3.755524 9 H 3.463592 3.755545 4.588643 4.825568 5.557271 10 H 2.759396 2.516712 4.087544 4.710378 4.825560 6 7 8 9 10 6 C 0.000000 7 C 1.334765 0.000000 8 H 1.093659 2.118762 0.000000 9 H 2.126953 1.080734 2.490883 0.000000 10 H 2.135039 1.080630 3.102734 1.802608 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 0.607937 0.412085 0.000179 2 1 0 0.448525 1.494064 0.000146 3 6 0 1.838467 -0.105012 -0.000040 4 1 0 2.046641 -1.165407 -0.000325 5 1 0 2.733021 0.501411 -0.000192 6 6 0 -0.607946 -0.412101 -0.000011 7 6 0 -1.838465 0.105026 -0.000091 8 1 0 -0.448489 -1.494073 0.000227 9 1 0 -2.733023 -0.501398 0.000301 10 1 0 -2.046636 1.165416 -0.000385 --------------------------------------------------------------------- Rotational constants (GHZ): 41.8374689 4.4371193 4.0116585 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 70.0477962975 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\spk15\Y3C\Exercise 1\Butadiene\transbutadiene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000097 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) = 0.455492431156E-01 A.U. after 9 cycles NFock= 8 Conv=0.65D-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 0.000135728 0.000094566 0.000044406 2 1 -0.000110091 -0.000024324 -0.000013113 3 6 0.000058941 0.000055672 0.000013611 4 1 0.000016404 0.000033650 -0.000008482 5 1 0.000041411 -0.000075726 -0.000009936 6 6 -0.000137976 -0.000086211 -0.000034796 7 6 -0.000062037 -0.000066159 -0.000008769 8 1 0.000116041 0.000022815 0.000003585 9 1 -0.000041441 0.000077337 0.000015196 10 1 -0.000016980 -0.000031619 -0.000001702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137976 RMS 0.000062504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000142230 RMS 0.000059939 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= -5.41D-06 DEPred=-5.38D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.45D-03 DXNew= 8.4853D-01 1.6345D-02 Trust test= 1.01D+00 RLast= 5.45D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.01522 0.01536 0.02666 0.02681 Eigenvalues --- 0.02681 0.02689 0.09511 0.14807 0.16000 Eigenvalues --- 0.16000 0.16000 0.16027 0.20455 0.22000 Eigenvalues --- 0.34693 0.36923 0.37230 0.37230 0.37230 Eigenvalues --- 0.37254 0.40039 0.53932 0.81852 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.26359315D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00663 -0.00663 Iteration 1 RMS(Cart)= 0.00040763 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06672 -0.00007 0.00000 -0.00022 -0.00022 2.06650 R2 2.52234 -0.00012 0.00002 -0.00002 0.00000 2.52234 R3 2.77581 -0.00003 -0.00001 -0.00003 -0.00003 2.77577 R4 2.04211 -0.00004 0.00000 -0.00011 -0.00011 2.04200 R5 2.04228 -0.00008 0.00000 -0.00025 -0.00025 2.04203 R6 2.52234 -0.00012 0.00002 -0.00002 -0.00001 2.52233 R7 2.06672 -0.00007 0.00000 -0.00022 -0.00022 2.06649 R8 2.04229 -0.00009 0.00000 -0.00025 -0.00025 2.04204 R9 2.04209 -0.00004 0.00000 -0.00010 -0.00010 2.04199 A1 2.11489 -0.00005 0.00000 -0.00038 -0.00037 2.11452 A2 2.02022 0.00014 0.00001 0.00085 0.00086 2.02108 A3 2.14807 -0.00009 -0.00001 -0.00048 -0.00049 2.14758 A4 2.16247 -0.00001 0.00000 -0.00011 -0.00011 2.16235 A5 2.14803 0.00002 0.00000 0.00012 0.00013 2.14816 A6 1.97269 -0.00001 0.00000 -0.00001 -0.00001 1.97267 A7 2.14805 -0.00008 -0.00001 -0.00046 -0.00047 2.14758 A8 2.02018 0.00014 0.00001 0.00089 0.00090 2.02108 A9 2.11496 -0.00006 0.00000 -0.00043 -0.00043 2.11453 A10 2.14801 0.00003 0.00000 0.00014 0.00015 2.14815 A11 2.16249 -0.00001 0.00000 -0.00013 -0.00014 2.16235 A12 1.97269 -0.00001 0.00000 -0.00001 -0.00001 1.97268 D1 -3.14125 -0.00001 0.00001 -0.00067 -0.00066 3.14127 D2 0.00007 0.00000 0.00000 -0.00010 -0.00010 -0.00002 D3 -0.00005 0.00000 0.00000 0.00016 0.00015 0.00010 D4 3.14127 0.00002 0.00000 0.00072 0.00072 -3.14120 D5 -0.00011 0.00001 -0.00001 0.00064 0.00063 0.00052 D6 -3.14139 0.00000 0.00000 -0.00001 -0.00001 -3.14140 D7 -3.14133 0.00000 0.00000 -0.00015 -0.00015 -3.14147 D8 0.00058 -0.00001 0.00000 -0.00079 -0.00079 -0.00021 D9 -3.14100 -0.00002 0.00000 -0.00086 -0.00086 3.14132 D10 0.00040 -0.00001 0.00000 -0.00044 -0.00044 -0.00004 D11 0.00026 -0.00001 -0.00001 -0.00018 -0.00019 0.00007 D12 -3.14152 0.00000 -0.00001 0.00024 0.00023 -3.14129 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.000864 0.001800 YES RMS Displacement 0.000408 0.001200 YES Predicted change in Energy=-2.609491D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0937 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.3348 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.4689 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0806 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0807 -DE/DX = -0.0001 ! ! R6 R(6,7) 1.3348 -DE/DX = -0.0001 ! ! R7 R(6,8) 1.0937 -DE/DX = -0.0001 ! ! R8 R(7,9) 1.0807 -DE/DX = -0.0001 ! ! R9 R(7,10) 1.0806 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.1745 -DE/DX = 0.0 ! ! A2 A(2,1,6) 115.7501 -DE/DX = 0.0001 ! ! A3 A(3,1,6) 123.0754 -DE/DX = -0.0001 ! ! A4 A(1,3,4) 123.9002 -DE/DX = 0.0 ! ! A5 A(1,3,5) 123.0732 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.0267 -DE/DX = 0.0 ! ! A7 A(1,6,7) 123.074 -DE/DX = -0.0001 ! ! A8 A(1,6,8) 115.7477 -DE/DX = 0.0001 ! ! A9 A(7,6,8) 121.1783 -DE/DX = -0.0001 ! ! A10 A(6,7,9) 123.0719 -DE/DX = 0.0 ! ! A11 A(6,7,10) 123.9015 -DE/DX = 0.0 ! ! A12 A(9,7,10) 113.0267 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 180.0196 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 0.0042 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) -0.0031 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -180.0185 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -0.0062 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -179.9881 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) -179.9847 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 0.0334 -DE/DX = 0.0 ! ! D9 D(1,6,7,9) 180.0337 -DE/DX = 0.0 ! ! D10 D(1,6,7,10) 0.023 -DE/DX = 0.0 ! ! D11 D(8,6,7,9) 0.0146 -DE/DX = 0.0 ! ! D12 D(8,6,7,10) -179.996 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.092641 2.617346 -0.001685 2 1 0 -2.648769 3.616876 -0.004843 3 6 0 -4.416792 2.449379 0.000535 4 1 0 -4.901847 1.483728 0.003970 5 1 0 -5.115835 3.273584 -0.000696 6 6 0 -2.142480 1.497149 0.000386 7 6 0 -0.818331 1.665150 -0.001534 8 1 0 -2.586394 0.497639 0.003341 9 1 0 -0.119284 0.840942 -0.000543 10 1 0 -0.333279 2.630799 -0.004390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093660 0.000000 3 C 1.334763 2.118722 0.000000 4 H 2.135029 3.102702 1.080636 0.000000 5 H 2.126961 2.490839 1.080729 1.802609 0.000000 6 C 1.468895 2.179357 2.465611 2.759403 3.463605 7 C 2.465597 2.675771 3.682926 4.087548 4.588639 8 H 2.179329 3.119871 2.675754 2.516684 3.755524 9 H 3.463592 3.755545 4.588643 4.825568 5.557271 10 H 2.759396 2.516712 4.087544 4.710378 4.825560 6 7 8 9 10 6 C 0.000000 7 C 1.334765 0.000000 8 H 1.093659 2.118762 0.000000 9 H 2.126953 1.080734 2.490883 0.000000 10 H 2.135039 1.080630 3.102734 1.802608 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 0.607937 0.412085 0.000179 2 1 0 0.448525 1.494064 0.000146 3 6 0 1.838467 -0.105012 -0.000040 4 1 0 2.046641 -1.165407 -0.000325 5 1 0 2.733021 0.501411 -0.000192 6 6 0 -0.607946 -0.412101 -0.000011 7 6 0 -1.838465 0.105026 -0.000091 8 1 0 -0.448489 -1.494073 0.000227 9 1 0 -2.733023 -0.501398 0.000301 10 1 0 -2.046636 1.165416 -0.000385 --------------------------------------------------------------------- Rotational constants (GHZ): 41.8374689 4.4371193 4.0116585 ********************************************************************** 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 -- -1.03278 -0.95387 -0.77798 -0.71705 -0.58523 Alpha occ. eigenvalues -- -0.57796 -0.49604 -0.48225 -0.43926 -0.43378 Alpha occ. eigenvalues -- -0.35201 Alpha virt. eigenvalues -- 0.00930 0.07330 0.16010 0.19181 0.20965 Alpha virt. eigenvalues -- 0.21259 0.21869 0.23047 0.23435 0.23455 Alpha virt. eigenvalues -- 0.23989 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03278 -0.95387 -0.77798 -0.71705 -0.58523 1 1 C 1S 0.51741 -0.30210 -0.26639 0.31694 -0.09951 2 1PX -0.01804 -0.26659 0.29029 0.00377 -0.21644 3 1PY -0.09283 0.03129 0.02068 0.32722 0.27726 4 1PZ -0.00005 0.00003 -0.00001 0.00001 -0.00003 5 2 H 1S 0.19694 -0.09829 -0.13045 0.34357 0.15593 6 3 C 1S 0.35675 -0.48811 0.39296 -0.17149 0.07772 7 1PX -0.15038 0.08373 0.21385 -0.15179 0.47126 8 1PY 0.03955 -0.05531 -0.02738 0.23924 0.06066 9 1PZ 0.00001 0.00000 -0.00005 0.00006 -0.00012 10 4 H 1S 0.13706 -0.19003 0.22364 -0.24134 0.06319 11 5 H 1S 0.11971 -0.20636 0.27639 -0.08073 0.32601 12 6 C 1S 0.51740 0.30211 -0.26641 -0.31692 0.09952 13 1PX 0.01804 -0.26658 -0.29030 0.00378 -0.21648 14 1PY 0.09283 0.03130 -0.02066 0.32721 0.27721 15 1PZ 0.00002 0.00000 -0.00005 -0.00003 -0.00008 16 7 C 1S 0.35675 0.48812 0.39297 0.17147 -0.07773 17 1PX 0.15038 0.08373 -0.21386 -0.15177 0.47126 18 1PY -0.03955 -0.05531 0.02739 0.23924 0.06057 19 1PZ 0.00002 0.00002 0.00000 -0.00003 -0.00008 20 8 H 1S 0.19694 0.09829 -0.13048 -0.34356 -0.15591 21 9 H 1S 0.11970 0.20636 0.27639 0.08071 -0.32598 22 10 H 1S 0.13706 0.19004 0.22366 0.24133 -0.06325 6 7 8 9 10 O O O O O Eigenvalues -- -0.57796 -0.49604 -0.48225 -0.43926 -0.43378 1 1 C 1S -0.03080 0.03553 -0.09406 0.00007 -0.04289 2 1PX -0.26272 -0.38496 0.13586 -0.00023 0.21232 3 1PY -0.30342 0.22298 -0.19568 -0.00072 0.39787 4 1PZ -0.00007 0.00011 -0.00007 0.55222 0.00093 5 2 H 1S -0.18167 0.23704 -0.21227 -0.00054 0.29476 6 3 C 1S 0.03387 -0.05930 0.00312 0.00008 -0.01481 7 1PX -0.00484 0.43075 0.05159 0.00024 -0.13316 8 1PY -0.43988 -0.05181 0.46820 0.00043 -0.29149 9 1PZ -0.00009 -0.00006 0.00004 0.44165 0.00071 10 4 H 1S 0.29822 0.07882 -0.33705 -0.00037 0.22007 11 5 H 1S -0.14606 0.21595 0.23216 0.00037 -0.23782 12 6 C 1S -0.03079 0.03556 0.09404 0.00003 -0.04288 13 1PX 0.26269 0.38501 0.13570 0.00020 -0.21233 14 1PY 0.30347 -0.22305 -0.19562 0.00069 -0.39786 15 1PZ -0.00006 0.00023 -0.00012 0.55222 0.00078 16 7 C 1S 0.03386 -0.05930 -0.00309 0.00003 -0.01481 17 1PX 0.00494 -0.43072 0.05176 -0.00001 0.13318 18 1PY 0.43990 0.05200 0.46818 -0.00020 0.29148 19 1PZ -0.00013 0.00016 -0.00028 0.44165 0.00045 20 8 H 1S -0.18170 0.23711 0.21219 -0.00046 0.29475 21 9 H 1S -0.14613 0.21586 -0.23225 0.00023 -0.23782 22 10 H 1S 0.29822 0.07895 0.33702 -0.00026 0.22005 11 12 13 14 15 O V V V V Eigenvalues -- -0.35201 0.00930 0.07330 0.16010 0.19181 1 1 C 1S 0.00008 -0.00009 0.00004 -0.27083 0.00038 2 1PX -0.00009 0.00005 0.00006 0.46408 0.32801 3 1PY -0.00006 0.00008 -0.00003 0.35251 -0.28273 4 1PZ 0.42458 -0.44165 0.56545 0.00008 -0.00004 5 2 H 1S 0.00001 0.00005 -0.00002 -0.08413 0.34983 6 3 C 1S 0.00001 0.00003 -0.00005 0.01065 -0.11721 7 1PX 0.00017 0.00010 -0.00006 0.10006 0.27156 8 1PY -0.00010 -0.00009 0.00006 0.09680 -0.24130 9 1PZ 0.56544 0.55222 -0.42459 -0.00003 -0.00009 10 4 H 1S 0.00000 -0.00002 0.00003 0.10895 -0.21044 11 5 H 1S 0.00004 -0.00003 0.00002 -0.22038 0.01209 12 6 C 1S 0.00003 0.00007 0.00005 0.27081 -0.00039 13 1PX 0.00009 0.00009 0.00006 0.46409 0.32799 14 1PY 0.00002 -0.00003 -0.00008 0.35252 -0.28270 15 1PZ -0.42459 -0.44165 -0.56544 0.00009 0.00009 16 7 C 1S 0.00002 -0.00004 -0.00001 -0.01064 0.11721 17 1PX -0.00011 0.00005 0.00006 0.10007 0.27154 18 1PY -0.00025 0.00018 0.00014 0.09679 -0.24126 19 1PZ -0.56544 0.55222 0.42458 -0.00013 0.00004 20 8 H 1S -0.00008 0.00002 -0.00003 0.08415 -0.34980 21 9 H 1S 0.00006 0.00006 0.00005 0.22038 -0.01207 22 10 H 1S -0.00005 -0.00002 -0.00002 -0.10895 0.21040 16 17 18 19 20 V V V V V Eigenvalues -- 0.20965 0.21259 0.21869 0.23047 0.23435 1 1 C 1S 0.14035 -0.45552 0.22843 0.00294 0.28802 2 1PX -0.06903 -0.09881 0.29060 -0.14256 0.18531 3 1PY 0.22020 -0.00093 -0.16480 -0.24311 0.15592 4 1PZ -0.00002 0.00008 -0.00003 -0.00002 -0.00005 5 2 H 1S -0.32552 0.32938 0.03068 0.18385 -0.29822 6 3 C 1S -0.03486 0.25577 -0.01825 0.11773 -0.29807 7 1PX 0.08164 -0.29880 0.47051 0.21167 -0.01780 8 1PY 0.34211 0.00230 -0.08424 0.34580 -0.25092 9 1PZ 0.00006 0.00001 -0.00011 0.00001 0.00000 10 4 H 1S 0.37074 -0.13544 -0.13043 0.19742 0.00118 11 5 H 1S -0.24195 0.03538 -0.29916 -0.41161 0.34222 12 6 C 1S 0.14065 0.45553 0.22831 -0.00283 0.28757 13 1PX 0.06902 -0.09894 -0.29056 -0.14265 -0.18571 14 1PY -0.22022 -0.00075 0.16484 -0.24314 -0.15528 15 1PZ 0.00003 0.00003 -0.00003 0.00004 0.00006 16 7 C 1S -0.03501 -0.25577 -0.01816 -0.11785 -0.29968 17 1PX -0.08180 -0.29889 -0.47045 0.21165 0.01851 18 1PY -0.34211 0.00257 0.08424 0.34589 0.25001 19 1PZ 0.00014 0.00001 0.00004 -0.00015 -0.00011 20 8 H 1S -0.32576 -0.32919 0.03080 -0.18394 -0.29731 21 9 H 1S -0.24196 -0.03530 -0.29918 0.41172 0.34331 22 10 H 1S 0.37083 0.13517 -0.13049 -0.19742 0.00316 21 22 V V Eigenvalues -- 0.23455 0.23989 1 1 C 1S -0.09256 -0.05055 2 1PX 0.10317 0.17167 3 1PY -0.11589 -0.30160 4 1PZ -0.00002 -0.00002 5 2 H 1S 0.17613 0.26914 6 3 C 1S -0.36561 -0.35003 7 1PX -0.16537 0.00189 8 1PY 0.17157 0.17220 9 1PZ 0.00009 0.00004 10 4 H 1S 0.41792 0.36479 11 5 H 1S 0.26778 0.13864 12 6 C 1S 0.09386 -0.05057 13 1PX 0.10229 -0.17170 14 1PY -0.11655 0.30164 15 1PZ 0.00004 -0.00005 16 7 C 1S 0.36416 -0.35010 17 1PX -0.16527 -0.00187 18 1PY 0.17268 -0.17224 19 1PZ -0.00002 0.00003 20 8 H 1S -0.17744 0.26919 21 9 H 1S -0.26617 0.13868 22 10 H 1S -0.41784 0.36489 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10637 2 1PX -0.02174 0.96657 3 1PY 0.06346 -0.01534 1.06468 4 1PZ 0.00004 -0.00001 0.00001 0.97043 5 2 H 1S 0.56211 -0.11490 0.79678 0.00004 0.85790 6 3 C 1S 0.32494 0.46301 -0.20967 -0.00003 -0.01013 7 1PX -0.47752 -0.49183 0.27287 0.00024 0.01674 8 1PY 0.18885 0.26217 0.00690 -0.00017 -0.01844 9 1PZ 0.00018 0.00013 -0.00015 0.96793 -0.00004 10 4 H 1S 0.00370 -0.01847 0.01021 -0.00001 0.08870 11 5 H 1S -0.01368 -0.00298 0.00907 -0.00002 -0.02151 12 6 C 1S 0.26454 -0.38374 -0.27678 -0.00005 -0.00998 13 1PX 0.38375 -0.42107 -0.35939 -0.00007 -0.02537 14 1PY 0.27679 -0.35939 -0.17194 -0.00003 -0.02041 15 1PZ 0.00003 -0.00002 -0.00002 0.24934 0.00000 16 7 C 1S -0.01541 0.01070 -0.00789 0.00000 -0.01222 17 1PX -0.02310 0.02027 0.02111 0.00000 -0.00820 18 1PY -0.01900 0.00221 0.00011 0.00000 0.00931 19 1PZ 0.00001 -0.00002 -0.00002 0.00762 -0.00003 20 8 H 1S -0.00998 0.02537 0.02040 0.00002 0.06970 21 9 H 1S 0.05640 -0.06567 -0.03923 -0.00001 0.00209 22 10 H 1S -0.02163 0.02032 0.01600 0.00000 0.02009 6 7 8 9 10 6 3 C 1S 1.12057 7 1PX 0.05720 1.05289 8 1PY -0.02403 0.03724 1.13329 9 1PZ 0.00000 0.00002 0.00000 1.02957 10 4 H 1S 0.55391 0.12706 -0.80264 -0.00017 0.84867 11 5 H 1S 0.55543 0.65418 0.48025 -0.00005 0.00078 12 6 C 1S -0.01541 0.02310 0.01900 -0.00001 -0.02162 13 1PX -0.01070 0.02028 0.00221 -0.00002 -0.02032 14 1PY 0.00789 0.02111 0.00011 0.00000 -0.01600 15 1PZ 0.00000 0.00000 0.00000 0.00762 0.00000 16 7 C 1S 0.02572 -0.03058 0.00742 0.00003 0.00187 17 1PX 0.03058 -0.03366 0.01002 0.00000 0.00533 18 1PY -0.00742 0.01002 -0.00061 -0.00008 -0.00213 19 1PZ 0.00001 -0.00006 0.00004 -0.24934 0.00000 20 8 H 1S -0.01222 0.00820 -0.00931 -0.00003 0.02009 21 9 H 1S -0.00708 0.01177 -0.00207 -0.00002 -0.00339 22 10 H 1S 0.00187 -0.00533 0.00213 0.00000 0.00088 11 12 13 14 15 11 5 H 1S 0.84906 12 6 C 1S 0.05640 1.10637 13 1PX 0.06567 0.02173 0.96656 14 1PY 0.03923 -0.06347 -0.01534 1.06468 15 1PZ 0.00000 -0.00001 -0.00001 -0.00003 0.97043 16 7 C 1S -0.00708 0.32495 -0.46300 0.20967 -0.00007 17 1PX -0.01177 0.47752 -0.49182 0.27287 0.00004 18 1PY 0.00207 -0.18886 0.26218 0.00690 0.00028 19 1PZ 0.00000 -0.00004 -0.00012 0.00013 0.96793 20 8 H 1S 0.00209 0.56212 0.11491 -0.79677 0.00016 21 9 H 1S 0.01188 -0.01368 0.00298 -0.00907 0.00003 22 10 H 1S -0.00339 0.00370 0.01847 -0.01021 0.00000 16 17 18 19 20 16 7 C 1S 1.12057 17 1PX -0.05720 1.05289 18 1PY 0.02404 0.03724 1.13328 19 1PZ 0.00000 0.00002 -0.00002 1.02957 20 8 H 1S -0.01013 -0.01674 0.01845 0.00001 0.85790 21 9 H 1S 0.55543 -0.65418 -0.48025 0.00021 -0.02151 22 10 H 1S 0.55391 -0.12706 0.80263 -0.00021 0.08870 21 22 21 9 H 1S 0.84906 22 10 H 1S 0.00078 0.84867 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10637 2 1PX 0.00000 0.96657 3 1PY 0.00000 0.00000 1.06468 4 1PZ 0.00000 0.00000 0.00000 0.97043 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85790 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.12057 7 1PX 0.00000 1.05289 8 1PY 0.00000 0.00000 1.13329 9 1PZ 0.00000 0.00000 0.00000 1.02957 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.84867 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.84906 12 6 C 1S 0.00000 1.10637 13 1PX 0.00000 0.00000 0.96656 14 1PY 0.00000 0.00000 0.00000 1.06468 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97043 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.12057 17 1PX 0.00000 1.05289 18 1PY 0.00000 0.00000 1.13328 19 1PZ 0.00000 0.00000 0.00000 1.02957 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85790 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 0.84906 22 10 H 1S 0.00000 0.84867 Gross orbital populations: 1 1 1 C 1S 1.10637 2 1PX 0.96657 3 1PY 1.06468 4 1PZ 0.97043 5 2 H 1S 0.85790 6 3 C 1S 1.12057 7 1PX 1.05289 8 1PY 1.13329 9 1PZ 1.02957 10 4 H 1S 0.84867 11 5 H 1S 0.84906 12 6 C 1S 1.10637 13 1PX 0.96656 14 1PY 1.06468 15 1PZ 0.97043 16 7 C 1S 1.12057 17 1PX 1.05289 18 1PY 1.13328 19 1PZ 1.02957 20 8 H 1S 0.85790 21 9 H 1S 0.84906 22 10 H 1S 0.84867 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.108048 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.857903 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.336322 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.848672 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.849061 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.108043 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 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 C 4.336318 0.000000 0.000000 0.000000 8 H 0.000000 0.857901 0.000000 0.000000 9 H 0.000000 0.000000 0.849062 0.000000 10 H 0.000000 0.000000 0.000000 0.848671 Mulliken charges: 1 1 C -0.108048 2 H 0.142097 3 C -0.336322 4 H 0.151328 5 H 0.150939 6 C -0.108043 7 C -0.336318 8 H 0.142099 9 H 0.150938 10 H 0.151329 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034050 3 C -0.034055 6 C 0.034056 7 C -0.034051 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0001 Tot= 0.0001 N-N= 7.004779629753D+01 E-N=-1.132067531491D+02 KE=-1.310133366934D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.032778 -1.012025 2 O -0.953868 -0.926064 3 O -0.777981 -0.766054 4 O -0.717047 -0.705529 5 O -0.585230 -0.533379 6 O -0.577958 -0.533392 7 O -0.496042 -0.437165 8 O -0.482245 -0.473286 9 O -0.439260 -0.401639 10 O -0.433780 -0.427338 11 O -0.352014 -0.334796 12 V 0.009300 -0.244761 13 V 0.073303 -0.205369 14 V 0.160099 -0.167179 15 V 0.191813 -0.168127 16 V 0.209651 -0.212598 17 V 0.212589 -0.200486 18 V 0.218695 -0.133471 19 V 0.230473 -0.175732 20 V 0.234349 -0.191520 21 V 0.234555 -0.210845 22 V 0.239893 -0.186727 Total kinetic energy from orbitals=-1.310133366934D+01 1|1| IMPERIAL COLLEGE-CHWS-261|FOpt|RPM6|ZDO|C4H6|SPK15|28-Jan-2018|0| |# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfp rint||transbutadiene||0,1|C,-3.0926412754,2.6173464361,-0.0016846953|H ,-2.6487689573,3.6168756095,-0.0048431068|C,-4.416792203,2.4493793818, 0.0005350433|H,-4.9018472637,1.4837277105,0.00397|H,-5.1158347703,3.27 35843057,-0.0006963798|C,-2.1424796282,1.4971494652,0.0003863758|C,-0. 8183306904,1.6651495585,-0.0015341218|H,-2.5863935612,0.497638732,0.00 33409452|H,-0.1192843196,0.8409417197,-0.0005427513|H,-0.3332791009,2. 6307986609,-0.0043902993||Version=EM64W-G09RevD.01|State=1-A|HF=0.0455 492|RMSD=6.476e-009|RMSF=6.250e-005|Dipole=0.0000004,-0.0000046,0.0000 489|PG=C01 [X(C4H6)]||@ PENOTUS DIED A HUNDRED YEARS OLD WANTING BUT TWO... AND HE USED TO SAY BEFORE HE DIED, HAVING SPENT HIS WHOLE LIFE IN VAINLY SEARCHING AFTER THE PHILOSOPHER'S STONE, THAT IF HE HAD A MORTAL ENEMY HE DID NOT DARE TO ENCOUNTER OPENLY, HE WOULD ADVISE HIM ABOVE ALL THINGS TO GIVE HIMSELF UP TO THE STUDY AND PRACTICE OF ALCHEMY. -- NICOLAS LEMERY, M.D. "A COURSE OF CHYMISTRY", WALTER KETTILBY, LONDON, 1686 Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 28 15:58:29 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\Exercise 1\Butadiene\transbutadiene.chk" -------------- transbutadiene -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.0926412754,2.6173464361,-0.0016846953 H,0,-2.6487689573,3.6168756095,-0.0048431068 C,0,-4.416792203,2.4493793818,0.0005350433 H,0,-4.9018472637,1.4837277105,0.00397 H,0,-5.1158347703,3.2735843057,-0.0006963798 C,0,-2.1424796282,1.4971494652,0.0003863758 C,0,-0.8183306904,1.6651495585,-0.0015341218 H,0,-2.5863935612,0.497638732,0.0033409452 H,0,-0.1192843196,0.8409417197,-0.0005427513 H,0,-0.3332791009,2.6307986609,-0.0043902993 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0937 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3348 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4689 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0806 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0807 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.3348 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.0937 calculate D2E/DX2 analytically ! ! R8 R(7,9) 1.0807 calculate D2E/DX2 analytically ! ! R9 R(7,10) 1.0806 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.1745 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 115.7501 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 123.0754 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 123.9002 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 123.0732 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 113.0267 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 123.074 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 115.7477 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 121.1783 calculate D2E/DX2 analytically ! ! A10 A(6,7,9) 123.0719 calculate D2E/DX2 analytically ! ! A11 A(6,7,10) 123.9015 calculate D2E/DX2 analytically ! ! A12 A(9,7,10) 113.0267 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -179.9804 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 0.0042 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) -0.0031 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) 179.9815 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) -0.0062 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) -179.9881 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) -179.9847 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) 0.0334 calculate D2E/DX2 analytically ! ! D9 D(1,6,7,9) -179.9663 calculate D2E/DX2 analytically ! ! D10 D(1,6,7,10) 0.023 calculate D2E/DX2 analytically ! ! D11 D(8,6,7,9) 0.0146 calculate D2E/DX2 analytically ! ! D12 D(8,6,7,10) -179.996 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 -3.092641 2.617346 -0.001685 2 1 0 -2.648769 3.616876 -0.004843 3 6 0 -4.416792 2.449379 0.000535 4 1 0 -4.901847 1.483728 0.003970 5 1 0 -5.115835 3.273584 -0.000696 6 6 0 -2.142480 1.497149 0.000386 7 6 0 -0.818331 1.665150 -0.001534 8 1 0 -2.586394 0.497639 0.003341 9 1 0 -0.119284 0.840942 -0.000543 10 1 0 -0.333279 2.630799 -0.004390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093660 0.000000 3 C 1.334763 2.118722 0.000000 4 H 2.135029 3.102702 1.080636 0.000000 5 H 2.126961 2.490839 1.080729 1.802609 0.000000 6 C 1.468895 2.179357 2.465611 2.759403 3.463605 7 C 2.465597 2.675771 3.682926 4.087548 4.588639 8 H 2.179329 3.119871 2.675754 2.516684 3.755524 9 H 3.463592 3.755545 4.588643 4.825568 5.557271 10 H 2.759396 2.516712 4.087544 4.710378 4.825560 6 7 8 9 10 6 C 0.000000 7 C 1.334765 0.000000 8 H 1.093659 2.118762 0.000000 9 H 2.126953 1.080734 2.490883 0.000000 10 H 2.135039 1.080630 3.102734 1.802608 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 0.607937 0.412085 0.000179 2 1 0 0.448525 1.494064 0.000146 3 6 0 1.838467 -0.105012 -0.000040 4 1 0 2.046641 -1.165407 -0.000325 5 1 0 2.733021 0.501411 -0.000192 6 6 0 -0.607946 -0.412101 -0.000011 7 6 0 -1.838465 0.105026 -0.000091 8 1 0 -0.448489 -1.494073 0.000227 9 1 0 -2.733023 -0.501398 0.000301 10 1 0 -2.046636 1.165416 -0.000385 --------------------------------------------------------------------- Rotational constants (GHZ): 41.8374689 4.4371193 4.0116585 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.148834434975 0.778727144468 0.000339054907 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 0.847589769933 2.823371568879 0.000275629635 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 C3 Shell 3 SP 6 bf 6 - 9 3.474199449503 -0.198444002196 -0.000074761237 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 H4 Shell 4 S 6 bf 10 - 10 3.867591906715 -2.202299409983 -0.000613853543 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 5.164661039320 0.947530171167 -0.000362980976 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 -1.148850880519 -0.778757940174 -0.000020387144 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 16 - 19 -3.474195287938 0.198470708694 -0.000172214612 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -0.847521267199 -2.823388782666 0.000428241338 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -5.164665466651 -0.947505531893 0.000569643290 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 -3.867582278237 2.202316519745 -0.000726831228 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 70.0477962975 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\spk15\Y3C\Exercise 1\Butadiene\transbutadiene.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) = 0.455492431155E-01 A.U. after 2 cycles NFock= 1 Conv=0.10D-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=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=3.49D-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=9.08D-08 Max=4.17D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 0 RMS=8.46D-09 Max=3.87D-08 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 36.57 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 -- -1.03278 -0.95387 -0.77798 -0.71705 -0.58523 Alpha occ. eigenvalues -- -0.57796 -0.49604 -0.48225 -0.43926 -0.43378 Alpha occ. eigenvalues -- -0.35201 Alpha virt. eigenvalues -- 0.00930 0.07330 0.16010 0.19181 0.20965 Alpha virt. eigenvalues -- 0.21259 0.21869 0.23047 0.23435 0.23455 Alpha virt. eigenvalues -- 0.23989 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03278 -0.95387 -0.77798 -0.71705 -0.58523 1 1 C 1S 0.51741 -0.30210 -0.26639 0.31694 -0.09951 2 1PX -0.01804 -0.26659 0.29029 0.00377 -0.21644 3 1PY -0.09283 0.03129 0.02068 0.32722 0.27726 4 1PZ -0.00005 0.00003 -0.00001 0.00001 -0.00003 5 2 H 1S 0.19694 -0.09829 -0.13045 0.34357 0.15593 6 3 C 1S 0.35675 -0.48811 0.39296 -0.17149 0.07772 7 1PX -0.15038 0.08373 0.21385 -0.15179 0.47126 8 1PY 0.03955 -0.05531 -0.02738 0.23924 0.06066 9 1PZ 0.00001 0.00000 -0.00005 0.00006 -0.00012 10 4 H 1S 0.13706 -0.19003 0.22364 -0.24134 0.06319 11 5 H 1S 0.11971 -0.20636 0.27639 -0.08073 0.32601 12 6 C 1S 0.51740 0.30211 -0.26641 -0.31692 0.09952 13 1PX 0.01804 -0.26658 -0.29030 0.00378 -0.21648 14 1PY 0.09283 0.03130 -0.02066 0.32721 0.27721 15 1PZ 0.00002 0.00000 -0.00005 -0.00003 -0.00008 16 7 C 1S 0.35675 0.48812 0.39297 0.17147 -0.07773 17 1PX 0.15038 0.08373 -0.21386 -0.15177 0.47126 18 1PY -0.03955 -0.05531 0.02739 0.23924 0.06057 19 1PZ 0.00002 0.00002 0.00000 -0.00003 -0.00008 20 8 H 1S 0.19694 0.09829 -0.13048 -0.34356 -0.15591 21 9 H 1S 0.11970 0.20636 0.27639 0.08071 -0.32598 22 10 H 1S 0.13706 0.19004 0.22366 0.24133 -0.06325 6 7 8 9 10 O O O O O Eigenvalues -- -0.57796 -0.49604 -0.48225 -0.43926 -0.43378 1 1 C 1S -0.03080 0.03553 -0.09406 0.00007 -0.04289 2 1PX -0.26272 -0.38496 0.13586 -0.00023 0.21232 3 1PY -0.30342 0.22298 -0.19568 -0.00072 0.39787 4 1PZ -0.00007 0.00011 -0.00007 0.55222 0.00093 5 2 H 1S -0.18167 0.23704 -0.21227 -0.00054 0.29476 6 3 C 1S 0.03387 -0.05930 0.00312 0.00008 -0.01481 7 1PX -0.00484 0.43075 0.05159 0.00024 -0.13316 8 1PY -0.43988 -0.05181 0.46820 0.00043 -0.29149 9 1PZ -0.00009 -0.00006 0.00004 0.44165 0.00071 10 4 H 1S 0.29822 0.07882 -0.33705 -0.00037 0.22007 11 5 H 1S -0.14606 0.21595 0.23216 0.00037 -0.23782 12 6 C 1S -0.03079 0.03556 0.09404 0.00003 -0.04288 13 1PX 0.26269 0.38501 0.13570 0.00020 -0.21233 14 1PY 0.30347 -0.22305 -0.19562 0.00069 -0.39786 15 1PZ -0.00006 0.00023 -0.00012 0.55222 0.00078 16 7 C 1S 0.03386 -0.05930 -0.00309 0.00003 -0.01481 17 1PX 0.00494 -0.43072 0.05176 -0.00001 0.13318 18 1PY 0.43990 0.05200 0.46818 -0.00020 0.29148 19 1PZ -0.00013 0.00016 -0.00028 0.44165 0.00045 20 8 H 1S -0.18170 0.23711 0.21219 -0.00046 0.29475 21 9 H 1S -0.14613 0.21586 -0.23225 0.00023 -0.23782 22 10 H 1S 0.29822 0.07895 0.33702 -0.00026 0.22005 11 12 13 14 15 O V V V V Eigenvalues -- -0.35201 0.00930 0.07330 0.16010 0.19181 1 1 C 1S 0.00008 -0.00009 0.00004 -0.27083 0.00038 2 1PX -0.00009 0.00005 0.00006 0.46408 0.32801 3 1PY -0.00006 0.00008 -0.00003 0.35251 -0.28273 4 1PZ 0.42458 -0.44165 0.56545 0.00008 -0.00004 5 2 H 1S 0.00001 0.00005 -0.00002 -0.08413 0.34983 6 3 C 1S 0.00001 0.00003 -0.00005 0.01065 -0.11721 7 1PX 0.00017 0.00010 -0.00006 0.10006 0.27156 8 1PY -0.00010 -0.00009 0.00006 0.09680 -0.24130 9 1PZ 0.56544 0.55222 -0.42459 -0.00003 -0.00009 10 4 H 1S 0.00000 -0.00002 0.00003 0.10895 -0.21044 11 5 H 1S 0.00004 -0.00003 0.00002 -0.22038 0.01209 12 6 C 1S 0.00003 0.00007 0.00005 0.27081 -0.00039 13 1PX 0.00009 0.00009 0.00006 0.46409 0.32799 14 1PY 0.00002 -0.00003 -0.00008 0.35252 -0.28270 15 1PZ -0.42459 -0.44165 -0.56544 0.00009 0.00009 16 7 C 1S 0.00002 -0.00004 -0.00001 -0.01064 0.11721 17 1PX -0.00011 0.00005 0.00006 0.10007 0.27154 18 1PY -0.00025 0.00018 0.00014 0.09679 -0.24126 19 1PZ -0.56544 0.55222 0.42458 -0.00013 0.00004 20 8 H 1S -0.00008 0.00002 -0.00003 0.08415 -0.34980 21 9 H 1S 0.00006 0.00006 0.00005 0.22038 -0.01207 22 10 H 1S -0.00005 -0.00002 -0.00002 -0.10895 0.21040 16 17 18 19 20 V V V V V Eigenvalues -- 0.20965 0.21259 0.21869 0.23047 0.23435 1 1 C 1S 0.14035 -0.45552 0.22843 0.00294 0.28802 2 1PX -0.06903 -0.09881 0.29060 -0.14256 0.18531 3 1PY 0.22020 -0.00093 -0.16480 -0.24311 0.15592 4 1PZ -0.00002 0.00008 -0.00003 -0.00002 -0.00005 5 2 H 1S -0.32552 0.32938 0.03068 0.18385 -0.29822 6 3 C 1S -0.03486 0.25577 -0.01825 0.11773 -0.29807 7 1PX 0.08164 -0.29880 0.47051 0.21167 -0.01780 8 1PY 0.34211 0.00230 -0.08424 0.34580 -0.25092 9 1PZ 0.00006 0.00001 -0.00011 0.00001 0.00000 10 4 H 1S 0.37074 -0.13544 -0.13043 0.19742 0.00118 11 5 H 1S -0.24195 0.03538 -0.29916 -0.41161 0.34222 12 6 C 1S 0.14065 0.45553 0.22831 -0.00283 0.28757 13 1PX 0.06902 -0.09894 -0.29056 -0.14265 -0.18571 14 1PY -0.22022 -0.00075 0.16484 -0.24314 -0.15528 15 1PZ 0.00003 0.00003 -0.00003 0.00004 0.00006 16 7 C 1S -0.03501 -0.25577 -0.01816 -0.11785 -0.29969 17 1PX -0.08180 -0.29889 -0.47045 0.21165 0.01851 18 1PY -0.34211 0.00257 0.08424 0.34589 0.25001 19 1PZ 0.00014 0.00001 0.00004 -0.00014 -0.00011 20 8 H 1S -0.32576 -0.32919 0.03080 -0.18394 -0.29731 21 9 H 1S -0.24196 -0.03530 -0.29918 0.41172 0.34331 22 10 H 1S 0.37083 0.13517 -0.13049 -0.19742 0.00316 21 22 V V Eigenvalues -- 0.23455 0.23989 1 1 C 1S -0.09255 -0.05055 2 1PX 0.10317 0.17167 3 1PY -0.11589 -0.30160 4 1PZ -0.00002 -0.00002 5 2 H 1S 0.17613 0.26914 6 3 C 1S -0.36561 -0.35003 7 1PX -0.16537 0.00189 8 1PY 0.17157 0.17220 9 1PZ 0.00009 0.00004 10 4 H 1S 0.41792 0.36479 11 5 H 1S 0.26778 0.13864 12 6 C 1S 0.09386 -0.05057 13 1PX 0.10229 -0.17170 14 1PY -0.11655 0.30164 15 1PZ 0.00004 -0.00005 16 7 C 1S 0.36416 -0.35010 17 1PX -0.16527 -0.00187 18 1PY 0.17269 -0.17224 19 1PZ -0.00002 0.00003 20 8 H 1S -0.17744 0.26919 21 9 H 1S -0.26616 0.13868 22 10 H 1S -0.41784 0.36489 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10637 2 1PX -0.02174 0.96657 3 1PY 0.06346 -0.01534 1.06468 4 1PZ 0.00004 -0.00001 0.00001 0.97043 5 2 H 1S 0.56211 -0.11490 0.79678 0.00004 0.85790 6 3 C 1S 0.32494 0.46301 -0.20967 -0.00003 -0.01013 7 1PX -0.47752 -0.49183 0.27287 0.00024 0.01674 8 1PY 0.18885 0.26217 0.00690 -0.00017 -0.01844 9 1PZ 0.00018 0.00013 -0.00015 0.96793 -0.00004 10 4 H 1S 0.00370 -0.01847 0.01021 -0.00001 0.08870 11 5 H 1S -0.01368 -0.00298 0.00907 -0.00002 -0.02151 12 6 C 1S 0.26454 -0.38374 -0.27678 -0.00005 -0.00998 13 1PX 0.38375 -0.42107 -0.35939 -0.00007 -0.02537 14 1PY 0.27679 -0.35939 -0.17194 -0.00003 -0.02041 15 1PZ 0.00003 -0.00002 -0.00002 0.24934 0.00000 16 7 C 1S -0.01541 0.01070 -0.00789 0.00000 -0.01222 17 1PX -0.02310 0.02027 0.02111 0.00000 -0.00820 18 1PY -0.01900 0.00221 0.00011 0.00000 0.00931 19 1PZ 0.00001 -0.00002 -0.00002 0.00762 -0.00003 20 8 H 1S -0.00998 0.02537 0.02040 0.00002 0.06970 21 9 H 1S 0.05640 -0.06567 -0.03923 -0.00001 0.00209 22 10 H 1S -0.02163 0.02032 0.01600 0.00000 0.02009 6 7 8 9 10 6 3 C 1S 1.12057 7 1PX 0.05720 1.05289 8 1PY -0.02403 0.03724 1.13329 9 1PZ 0.00000 0.00002 0.00000 1.02957 10 4 H 1S 0.55391 0.12706 -0.80264 -0.00017 0.84867 11 5 H 1S 0.55543 0.65418 0.48025 -0.00005 0.00078 12 6 C 1S -0.01541 0.02310 0.01900 -0.00001 -0.02162 13 1PX -0.01070 0.02028 0.00221 -0.00002 -0.02032 14 1PY 0.00789 0.02111 0.00011 0.00000 -0.01600 15 1PZ 0.00000 0.00000 0.00000 0.00762 0.00000 16 7 C 1S 0.02572 -0.03058 0.00742 0.00003 0.00187 17 1PX 0.03058 -0.03366 0.01002 0.00000 0.00533 18 1PY -0.00742 0.01002 -0.00061 -0.00008 -0.00213 19 1PZ 0.00001 -0.00006 0.00004 -0.24934 0.00000 20 8 H 1S -0.01222 0.00820 -0.00931 -0.00003 0.02009 21 9 H 1S -0.00708 0.01177 -0.00207 -0.00002 -0.00339 22 10 H 1S 0.00187 -0.00533 0.00213 0.00000 0.00088 11 12 13 14 15 11 5 H 1S 0.84906 12 6 C 1S 0.05640 1.10637 13 1PX 0.06567 0.02173 0.96656 14 1PY 0.03923 -0.06347 -0.01534 1.06468 15 1PZ 0.00000 -0.00001 -0.00001 -0.00003 0.97043 16 7 C 1S -0.00708 0.32495 -0.46300 0.20967 -0.00007 17 1PX -0.01177 0.47752 -0.49182 0.27287 0.00004 18 1PY 0.00207 -0.18886 0.26218 0.00690 0.00028 19 1PZ 0.00000 -0.00004 -0.00012 0.00013 0.96793 20 8 H 1S 0.00209 0.56212 0.11491 -0.79677 0.00016 21 9 H 1S 0.01188 -0.01368 0.00298 -0.00907 0.00003 22 10 H 1S -0.00339 0.00370 0.01847 -0.01021 0.00000 16 17 18 19 20 16 7 C 1S 1.12057 17 1PX -0.05720 1.05289 18 1PY 0.02404 0.03724 1.13328 19 1PZ 0.00000 0.00002 -0.00002 1.02957 20 8 H 1S -0.01013 -0.01674 0.01845 0.00001 0.85790 21 9 H 1S 0.55543 -0.65418 -0.48025 0.00021 -0.02151 22 10 H 1S 0.55391 -0.12706 0.80263 -0.00021 0.08870 21 22 21 9 H 1S 0.84906 22 10 H 1S 0.00078 0.84867 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10637 2 1PX 0.00000 0.96657 3 1PY 0.00000 0.00000 1.06468 4 1PZ 0.00000 0.00000 0.00000 0.97043 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85790 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 C 1S 1.12057 7 1PX 0.00000 1.05289 8 1PY 0.00000 0.00000 1.13329 9 1PZ 0.00000 0.00000 0.00000 1.02957 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.84867 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.84906 12 6 C 1S 0.00000 1.10637 13 1PX 0.00000 0.00000 0.96656 14 1PY 0.00000 0.00000 0.00000 1.06468 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97043 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 C 1S 1.12057 17 1PX 0.00000 1.05289 18 1PY 0.00000 0.00000 1.13328 19 1PZ 0.00000 0.00000 0.00000 1.02957 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85790 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 0.84906 22 10 H 1S 0.00000 0.84867 Gross orbital populations: 1 1 1 C 1S 1.10637 2 1PX 0.96657 3 1PY 1.06468 4 1PZ 0.97043 5 2 H 1S 0.85790 6 3 C 1S 1.12057 7 1PX 1.05289 8 1PY 1.13329 9 1PZ 1.02957 10 4 H 1S 0.84867 11 5 H 1S 0.84906 12 6 C 1S 1.10637 13 1PX 0.96656 14 1PY 1.06468 15 1PZ 0.97043 16 7 C 1S 1.12057 17 1PX 1.05289 18 1PY 1.13328 19 1PZ 1.02957 20 8 H 1S 0.85790 21 9 H 1S 0.84906 22 10 H 1S 0.84867 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.108048 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.857903 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.336322 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.848672 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.849061 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.108043 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 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 C 4.336318 0.000000 0.000000 0.000000 8 H 0.000000 0.857901 0.000000 0.000000 9 H 0.000000 0.000000 0.849062 0.000000 10 H 0.000000 0.000000 0.000000 0.848671 Mulliken charges: 1 1 C -0.108048 2 H 0.142097 3 C -0.336322 4 H 0.151328 5 H 0.150939 6 C -0.108043 7 C -0.336318 8 H 0.142099 9 H 0.150938 10 H 0.151329 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034050 3 C -0.034055 6 C 0.034056 7 C -0.034051 APT charges: 1 1 C -0.071146 2 H 0.135582 3 C -0.450566 4 H 0.188729 5 H 0.197402 6 C -0.071139 7 C -0.450566 8 H 0.135585 9 H 0.197400 10 H 0.188732 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.064436 3 C -0.064435 6 C 0.064446 7 C -0.064433 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0001 Tot= 0.0001 N-N= 7.004779629753D+01 E-N=-1.132067531493D+02 KE=-1.310133366912D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.032778 -1.012025 2 O -0.953868 -0.926064 3 O -0.777981 -0.766054 4 O -0.717047 -0.705529 5 O -0.585230 -0.533379 6 O -0.577958 -0.533392 7 O -0.496042 -0.437165 8 O -0.482245 -0.473286 9 O -0.439260 -0.401639 10 O -0.433780 -0.427338 11 O -0.352014 -0.334796 12 V 0.009300 -0.244761 13 V 0.073303 -0.205369 14 V 0.160099 -0.167179 15 V 0.191813 -0.168127 16 V 0.209651 -0.212598 17 V 0.212589 -0.200486 18 V 0.218695 -0.133471 19 V 0.230473 -0.175732 20 V 0.234349 -0.191520 21 V 0.234555 -0.210845 22 V 0.239893 -0.186727 Total kinetic energy from orbitals=-1.310133366912D+01 Exact polarizability: 75.828 -13.239 27.035 -0.005 0.000 6.840 Approx polarizability: 48.594 -9.943 19.202 -0.003 0.000 4.294 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 --- -0.0174 -0.0022 -0.0008 6.5791 9.1085 16.5590 Low frequencies --- 54.8396 312.0598 484.1073 Diagonal vibrational polarizability: 1.9460591 1.7812672 6.2404891 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 -- 54.8394 312.0598 484.1073 Red. masses -- 2.2606 2.2625 1.1101 Frc consts -- 0.0040 0.1298 0.1533 IR Inten -- 0.0139 1.7303 7.4569 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 1 0.00 0.00 0.45 -0.20 -0.18 0.00 0.00 0.00 0.22 3 6 0.00 0.00 -0.16 0.06 0.14 0.00 0.00 0.00 0.03 4 1 0.00 0.00 -0.45 0.37 0.20 0.00 0.00 0.00 -0.40 5 1 0.00 0.00 -0.18 -0.12 0.42 0.00 0.00 0.00 0.53 6 6 0.00 0.00 0.18 -0.06 -0.17 0.00 0.00 0.00 -0.06 7 6 0.00 0.00 -0.16 0.06 0.14 0.00 0.00 0.00 0.03 8 1 0.00 0.00 0.45 -0.20 -0.18 0.00 0.00 0.00 0.22 9 1 0.00 0.00 -0.18 -0.12 0.42 0.00 0.00 0.00 0.53 10 1 0.00 0.00 -0.45 0.37 0.20 0.00 0.00 0.00 -0.40 4 5 6 A A A Frequencies -- 500.8011 686.4519 915.4954 Red. masses -- 2.9551 1.3013 1.5795 Frc consts -- 0.4367 0.3613 0.7800 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 1 0.21 -0.13 0.00 0.00 0.00 0.12 -0.02 0.03 0.00 3 6 0.22 0.02 0.00 0.00 0.00 -0.01 0.11 0.07 0.00 4 1 0.52 0.09 0.00 0.00 0.00 0.41 -0.37 -0.06 0.00 5 1 0.06 0.27 0.00 0.00 0.00 -0.56 0.40 -0.41 0.00 6 6 -0.12 0.16 0.00 0.00 0.00 -0.12 -0.07 -0.06 0.00 7 6 -0.22 -0.02 0.00 0.00 0.00 0.01 -0.11 -0.07 0.00 8 1 -0.21 0.13 0.00 0.00 0.00 -0.12 0.02 -0.03 0.00 9 1 -0.06 -0.27 0.00 0.00 0.00 0.56 -0.40 0.41 0.00 10 1 -0.52 -0.09 0.00 0.00 0.00 -0.41 0.37 0.06 0.00 7 8 9 A A A Frequencies -- 943.9046 981.6591 981.9869 Red. masses -- 1.1710 1.2763 1.4179 Frc consts -- 0.6147 0.7246 0.8056 IR Inten -- 30.8708 33.7232 0.1022 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 -0.01 -0.05 0.01 0.00 0.00 -0.14 2 1 0.00 0.00 -0.63 -0.28 -0.08 -0.03 -0.02 0.00 0.65 3 6 0.00 0.00 -0.03 0.04 0.09 0.00 0.00 0.01 0.01 4 1 0.00 0.00 -0.22 -0.44 -0.05 -0.01 -0.03 0.00 0.24 5 1 0.00 0.00 0.23 0.29 -0.35 0.00 0.02 -0.02 -0.03 6 6 0.00 0.00 0.08 -0.01 -0.05 -0.01 0.00 0.00 0.14 7 6 0.00 0.00 -0.03 0.04 0.09 0.00 0.00 0.01 -0.01 8 1 0.00 0.00 -0.63 -0.28 -0.08 0.03 -0.02 0.00 -0.65 9 1 0.00 0.00 0.23 0.29 -0.35 0.00 0.02 -0.02 0.03 10 1 0.00 0.00 -0.22 -0.44 -0.05 0.01 -0.03 0.00 -0.24 10 11 12 A A A Frequencies -- 1044.7445 1047.6215 1238.4881 Red. masses -- 1.3715 1.3137 2.7170 Frc consts -- 0.8820 0.8495 2.4554 IR Inten -- 0.0000 176.4810 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 1 0.00 0.00 -0.02 0.00 0.00 -0.09 0.28 0.23 0.00 3 6 0.00 0.00 -0.12 0.00 0.00 0.12 0.01 -0.08 0.00 4 1 0.00 0.00 0.49 0.00 0.00 -0.51 0.54 0.06 0.00 5 1 0.00 0.00 0.49 0.00 0.00 -0.46 0.01 0.00 0.00 6 6 0.00 0.00 -0.04 0.00 0.00 -0.03 -0.10 -0.25 0.00 7 6 0.00 0.00 0.12 0.00 0.00 0.12 -0.01 0.08 0.00 8 1 0.00 0.00 0.02 0.00 0.00 -0.09 -0.28 -0.23 0.00 9 1 0.00 0.00 -0.49 0.00 0.00 -0.46 -0.01 0.00 0.00 10 1 0.00 0.00 -0.50 0.00 0.00 -0.51 -0.54 -0.06 0.00 13 14 15 A A A Frequencies -- 1277.8273 1283.4126 1329.4948 Red. masses -- 1.0555 1.1923 1.0532 Frc consts -- 1.0154 1.1571 1.0968 IR Inten -- 0.0000 2.6756 29.4888 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 1 0.65 0.10 0.00 0.68 0.06 0.00 -0.06 0.01 0.00 3 6 -0.02 0.04 0.00 -0.01 0.06 0.00 -0.03 0.01 0.00 4 1 -0.22 0.00 0.00 -0.10 0.03 0.00 0.49 0.11 0.00 5 1 -0.07 0.11 0.00 0.08 -0.11 0.00 0.26 -0.41 0.00 6 6 0.01 0.01 0.00 -0.05 -0.05 0.00 -0.03 0.02 0.00 7 6 0.02 -0.04 0.00 -0.01 0.06 0.00 -0.03 0.01 0.00 8 1 -0.65 -0.10 0.00 0.68 0.06 0.00 -0.06 0.01 0.00 9 1 0.07 -0.11 0.00 0.08 -0.11 0.00 0.26 -0.41 0.00 10 1 0.22 0.00 0.00 -0.10 0.03 0.00 0.49 0.11 0.00 16 17 18 A A A Frequencies -- 1352.3191 1765.6646 1785.6856 Red. masses -- 1.2848 8.7562 9.1901 Frc consts -- 1.3843 16.0835 17.2656 IR Inten -- 0.0000 5.9049 0.0000 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 -0.48 0.10 0.00 2 1 0.17 0.00 0.00 0.02 -0.19 0.00 0.09 0.20 0.00 3 6 -0.06 0.04 0.00 -0.39 0.15 0.00 0.34 -0.15 0.00 4 1 0.41 0.13 0.00 0.01 0.23 0.00 0.00 -0.22 0.00 5 1 0.27 -0.45 0.00 -0.18 -0.16 0.00 0.14 0.11 0.00 6 6 0.07 0.05 0.00 0.40 -0.14 0.00 0.47 -0.10 0.00 7 6 0.06 -0.04 0.00 -0.39 0.15 0.00 -0.34 0.14 0.00 8 1 -0.17 0.00 0.00 0.02 -0.19 0.00 -0.09 -0.20 0.00 9 1 -0.27 0.45 0.00 -0.18 -0.16 0.00 -0.14 -0.11 0.00 10 1 -0.41 -0.13 0.00 0.01 0.23 0.00 0.00 0.22 0.00 19 20 21 A A A Frequencies -- 2720.8074 2722.8772 2741.7773 Red. masses -- 1.0764 1.0865 1.0826 Frc consts -- 4.6949 4.7461 4.7950 IR Inten -- 0.0000 60.7369 0.0000 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 1 0.07 -0.43 0.00 -0.04 0.28 0.00 -0.09 0.55 0.00 3 6 -0.02 -0.04 0.00 0.02 0.05 0.00 -0.01 -0.04 0.00 4 1 -0.10 0.38 0.00 0.12 -0.45 0.00 -0.08 0.29 0.00 5 1 0.33 0.19 0.00 -0.38 -0.22 0.00 0.26 0.16 0.00 6 6 0.01 -0.03 0.00 0.01 -0.02 0.00 -0.01 0.04 0.00 7 6 0.02 0.04 0.00 0.02 0.05 0.00 0.01 0.04 0.00 8 1 -0.07 0.43 0.00 -0.04 0.28 0.00 0.09 -0.55 0.00 9 1 -0.33 -0.19 0.00 -0.38 -0.23 0.00 -0.26 -0.16 0.00 10 1 0.10 -0.38 0.00 0.12 -0.45 0.00 0.08 -0.29 0.00 22 23 24 A A A Frequencies -- 2759.7837 2785.3275 2790.5338 Red. masses -- 1.0860 1.0556 1.0546 Frc consts -- 4.8732 4.8252 4.8384 IR Inten -- 135.5705 305.9867 0.0000 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 1 -0.09 0.63 0.00 0.02 -0.09 0.00 0.00 0.01 0.00 3 6 -0.02 -0.02 0.00 -0.04 0.02 0.00 0.04 -0.02 0.00 4 1 -0.04 0.12 0.00 0.10 -0.50 0.00 -0.10 0.49 0.00 5 1 0.22 0.14 0.00 0.40 0.27 0.00 -0.41 -0.28 0.00 6 6 0.01 -0.05 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 6 -0.02 -0.02 0.00 -0.04 0.02 0.00 -0.04 0.02 0.00 8 1 -0.09 0.63 0.00 0.02 -0.09 0.00 0.00 -0.01 0.00 9 1 0.22 0.14 0.00 0.39 0.27 0.00 0.41 0.28 0.00 10 1 -0.04 0.12 0.00 0.10 -0.50 0.00 0.10 -0.49 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 43.13696 406.73714 449.87409 X 0.99998 -0.00672 -0.00001 Y 0.00672 0.99998 -0.00004 Z 0.00001 0.00004 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 2.00788 0.21295 0.19253 Rotational constants (GHZ): 41.83747 4.43712 4.01166 Zero-point vibrational energy 206401.7 (Joules/Mol) 49.33119 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 78.90 448.98 696.52 720.54 987.65 (Kelvin) 1317.19 1358.07 1412.39 1412.86 1503.15 1507.29 1781.91 1838.51 1846.54 1912.84 1945.68 2540.39 2569.20 3914.63 3917.61 3944.80 3970.71 4007.46 4014.95 Zero-point correction= 0.078614 (Hartree/Particle) Thermal correction to Energy= 0.083553 Thermal correction to Enthalpy= 0.084497 Thermal correction to Gibbs Free Energy= 0.051293 Sum of electronic and zero-point Energies= 0.124164 Sum of electronic and thermal Energies= 0.129102 Sum of electronic and thermal Enthalpies= 0.130046 Sum of electronic and thermal Free Energies= 0.096842 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.430 16.167 69.884 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.583 Vibrational 50.653 10.205 8.417 Vibration 1 0.596 1.976 4.635 Vibration 2 0.700 1.651 1.351 Vibration 3 0.840 1.285 0.699 Vibration 4 0.856 1.248 0.656 Q Log10(Q) Ln(Q) Total Bot 0.255246D-23 -23.593040 -54.324983 Total V=0 0.368919D+13 12.566931 28.936428 Vib (Bot) 0.513895D-35 -35.289126 -81.256215 Vib (Bot) 1 0.376775D+01 0.576082 1.326479 Vib (Bot) 2 0.605225D+00 -0.218083 -0.502155 Vib (Bot) 3 0.344255D+00 -0.463120 -1.066372 Vib (Bot) 4 0.327947D+00 -0.484196 -1.114903 Vib (V=0) 0.742754D+01 0.870845 2.005195 Vib (V=0) 1 0.430078D+01 0.633548 1.458797 Vib (V=0) 2 0.128505D+01 0.108919 0.250794 Vib (V=0) 3 0.110705D+01 0.044168 0.101700 Vib (V=0) 4 0.109795D+01 0.040584 0.093449 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.318034D+05 4.502474 10.367329 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000135728 0.000094566 0.000044407 2 1 -0.000110090 -0.000024324 -0.000013113 3 6 0.000058941 0.000055671 0.000013611 4 1 0.000016404 0.000033650 -0.000008482 5 1 0.000041411 -0.000075727 -0.000009936 6 6 -0.000137977 -0.000086210 -0.000034796 7 6 -0.000062036 -0.000066159 -0.000008769 8 1 0.000116041 0.000022815 0.000003585 9 1 -0.000041441 0.000077337 0.000015196 10 1 -0.000016980 -0.000031619 -0.000001702 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137977 RMS 0.000062504 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000142230 RMS 0.000059939 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 0.02580 0.02745 Eigenvalues --- 0.04621 0.04721 0.08591 0.08595 0.10537 Eigenvalues --- 0.10691 0.11289 0.11423 0.14111 0.14593 Eigenvalues --- 0.26855 0.26894 0.27632 0.27662 0.28111 Eigenvalues --- 0.28160 0.42934 0.77444 0.78518 Angle between quadratic step and forces= 38.80 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00048280 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06672 -0.00007 0.00000 -0.00031 -0.00031 2.06641 R2 2.52234 -0.00012 0.00000 -0.00005 -0.00005 2.52229 R3 2.77581 -0.00003 0.00000 -0.00011 -0.00011 2.77570 R4 2.04211 -0.00004 0.00000 -0.00008 -0.00008 2.04202 R5 2.04228 -0.00008 0.00000 -0.00032 -0.00032 2.04196 R6 2.52234 -0.00012 0.00000 -0.00005 -0.00005 2.52229 R7 2.06672 -0.00007 0.00000 -0.00031 -0.00031 2.06641 R8 2.04229 -0.00009 0.00000 -0.00033 -0.00033 2.04196 R9 2.04209 -0.00004 0.00000 -0.00007 -0.00007 2.04202 A1 2.11489 -0.00005 0.00000 -0.00046 -0.00046 2.11443 A2 2.02022 0.00014 0.00000 0.00106 0.00106 2.02128 A3 2.14807 -0.00009 0.00000 -0.00059 -0.00059 2.14748 A4 2.16247 -0.00001 0.00000 -0.00009 -0.00009 2.16238 A5 2.14803 0.00002 0.00000 0.00030 0.00030 2.14833 A6 1.97269 -0.00001 0.00000 -0.00021 -0.00021 1.97247 A7 2.14805 -0.00008 0.00000 -0.00057 -0.00057 2.14748 A8 2.02018 0.00014 0.00000 0.00110 0.00110 2.02128 A9 2.11496 -0.00006 0.00000 -0.00053 -0.00053 2.11443 A10 2.14801 0.00003 0.00000 0.00032 0.00032 2.14833 A11 2.16249 -0.00001 0.00000 -0.00011 -0.00011 2.16238 A12 1.97269 -0.00001 0.00000 -0.00021 -0.00021 1.97247 D1 -3.14125 -0.00001 0.00000 -0.00034 -0.00034 3.14159 D2 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D3 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D4 3.14127 0.00002 0.00000 0.00032 0.00032 -3.14159 D5 -0.00011 0.00001 0.00000 0.00011 0.00011 0.00000 D6 -3.14139 0.00000 0.00000 -0.00021 -0.00021 3.14159 D7 -3.14133 0.00000 0.00000 -0.00027 -0.00027 3.14159 D8 0.00058 -0.00001 0.00000 -0.00058 -0.00059 0.00000 D9 -3.14100 -0.00002 0.00000 -0.00059 -0.00059 3.14159 D10 0.00040 -0.00001 0.00000 -0.00040 -0.00040 0.00000 D11 0.00026 -0.00001 0.00000 -0.00026 -0.00026 0.00000 D12 -3.14152 0.00000 0.00000 -0.00007 -0.00007 -3.14159 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.000976 0.001800 YES RMS Displacement 0.000483 0.001200 YES Predicted change in Energy=-3.152245D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0937 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.3348 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.4689 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0806 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0807 -DE/DX = -0.0001 ! ! R6 R(6,7) 1.3348 -DE/DX = -0.0001 ! ! R7 R(6,8) 1.0937 -DE/DX = -0.0001 ! ! R8 R(7,9) 1.0807 -DE/DX = -0.0001 ! ! R9 R(7,10) 1.0806 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.1745 -DE/DX = 0.0 ! ! A2 A(2,1,6) 115.7501 -DE/DX = 0.0001 ! ! A3 A(3,1,6) 123.0754 -DE/DX = -0.0001 ! ! A4 A(1,3,4) 123.9002 -DE/DX = 0.0 ! ! A5 A(1,3,5) 123.0732 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.0267 -DE/DX = 0.0 ! ! A7 A(1,6,7) 123.074 -DE/DX = -0.0001 ! ! A8 A(1,6,8) 115.7477 -DE/DX = 0.0001 ! ! A9 A(7,6,8) 121.1783 -DE/DX = -0.0001 ! ! A10 A(6,7,9) 123.0719 -DE/DX = 0.0 ! ! A11 A(6,7,10) 123.9015 -DE/DX = 0.0 ! ! A12 A(9,7,10) 113.0267 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 180.0196 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 0.0042 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) -0.0031 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -180.0185 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -0.0062 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 180.0119 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) 180.0153 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 0.0334 -DE/DX = 0.0 ! ! D9 D(1,6,7,9) 180.0337 -DE/DX = 0.0 ! ! D10 D(1,6,7,10) 0.023 -DE/DX = 0.0 ! ! D11 D(8,6,7,9) 0.0146 -DE/DX = 0.0 ! ! D12 D(8,6,7,10) -179.996 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-261|Freq|RPM6|ZDO|C4H6|SPK15|28-Jan-2018|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||transb utadiene||0,1|C,-3.0926412754,2.6173464361,-0.0016846953|H,-2.64876895 73,3.6168756095,-0.0048431068|C,-4.416792203,2.4493793818,0.0005350433 |H,-4.9018472637,1.4837277105,0.00397|H,-5.1158347703,3.2735843057,-0. 0006963798|C,-2.1424796282,1.4971494652,0.0003863758|C,-0.8183306904,1 .6651495585,-0.0015341218|H,-2.5863935612,0.497638732,0.0033409452|H,- 0.1192843196,0.8409417197,-0.0005427513|H,-0.3332791009,2.6307986609,- 0.0043902993||Version=EM64W-G09RevD.01|State=1-A|HF=0.0455492|RMSD=1.0 34e-009|RMSF=6.250e-005|ZeroPoint=0.0786143|Thermal=0.0835527|Dipole=0 .0000005,-0.0000047,0.0000489|DipoleDeriv=0.0008579,-0.0902665,0.00010 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AND HE USED TO SAY BEFORE HE DIED, HAVING SPENT HIS WHOLE LIFE IN VAINLY SEARCHING AFTER THE PHILOSOPHER'S STONE, THAT IF HE HAD A MORTAL ENEMY HE DID NOT DARE TO ENCOUNTER OPENLY, HE WOULD ADVISE HIM ABOVE ALL THINGS TO GIVE HIMSELF UP TO THE STUDY AND PRACTICE OF ALCHEMY. -- NICOLAS LEMERY, M.D. "A COURSE OF CHYMISTRY", WALTER KETTILBY, LONDON, 1686 Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 28 15:58:33 2018.