Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4660. 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 06-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1 \Butadiene\hnt14_optminPM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.01381 -0.77285 -0.2648 H -3.48065 -1.70056 -0.2648 H -5.06298 -0.76088 -0.47459 C -3.36484 0.38701 0. H -2.31568 0.37504 0.20979 C -4.1322 1.72221 0. C -5.64221 1.73945 0.30194 H -6.17537 2.66715 0.30194 H -3.68129 2.52809 -0.18398 H -6.0979 0.93641 0.48656 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) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.54 estimate D2E/DX2 ! ! R7 R(6,9) 0.9416 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,10) 0.9416 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 119.8865 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.2269 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! A7 A(4,6,7) 119.8865 estimate D2E/DX2 ! ! A8 A(4,6,9) 120.2269 estimate D2E/DX2 ! ! A9 A(7,6,9) 119.8865 estimate D2E/DX2 ! ! A10 A(6,7,8) 119.8865 estimate D2E/DX2 ! ! A11 A(6,7,10) 120.2269 estimate D2E/DX2 ! ! A12 A(8,7,10) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 180.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 0.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 26.14 estimate D2E/DX2 ! ! D6 D(1,4,6,9) -153.86 estimate D2E/DX2 ! ! D7 D(5,4,6,7) -153.86 estimate D2E/DX2 ! ! D8 D(5,4,6,9) 26.14 estimate D2E/DX2 ! ! D9 D(4,6,7,8) 180.0 estimate D2E/DX2 ! ! D10 D(4,6,7,10) 0.0 estimate D2E/DX2 ! ! D11 D(9,6,7,8) 0.0 estimate D2E/DX2 ! ! D12 D(9,6,7,10) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.013815 -0.772851 -0.264799 2 1 0 -3.480651 -1.700556 -0.264799 3 1 0 -5.062978 -0.760876 -0.474591 4 6 0 -3.364840 0.387012 0.000000 5 1 0 -2.315677 0.375037 0.209792 6 6 0 -4.132197 1.722213 0.000000 7 6 0 -5.642208 1.739448 0.301944 8 1 0 -6.175372 2.667153 0.301944 9 1 0 -3.681287 2.528092 -0.183984 10 1 0 -6.097898 0.936408 0.486562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.103938 2.427032 3.050630 1.070000 0.000000 6 C 2.511867 3.494278 2.693941 1.540000 2.271265 7 C 3.047049 4.102092 2.681443 2.665832 3.596654 8 H 4.102092 5.163294 3.686707 3.631708 4.489937 9 H 3.318633 4.234176 3.579222 2.172144 2.579844 10 H 2.798127 3.790528 2.208087 2.829874 3.833658 6 7 8 9 10 6 C 0.000000 7 C 1.540000 0.000000 8 H 2.271265 1.070000 0.000000 9 H 0.941600 2.168709 2.544784 0.000000 10 H 2.172144 0.941600 1.742287 2.970370 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.456632 -0.602791 -0.076828 2 1 0 2.513790 -0.684891 0.066615 3 1 0 0.888598 -1.464047 -0.360511 4 6 0 0.834666 0.588264 0.099559 5 1 0 1.402699 1.449520 0.383242 6 6 0 -0.686852 0.706426 -0.106891 7 6 0 -1.585334 -0.529769 0.083248 8 1 0 -2.642492 -0.447669 -0.060195 9 1 0 -1.069680 1.531924 -0.348978 10 1 0 -1.207585 -1.357614 0.325300 --------------------------------------------------------------------- Rotational constants (GHZ): 18.0815052 5.6545199 4.3763405 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.752634950006 -1.139110721952 -0.145183912207 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 4.750374764865 -1.294256590763 0.125883527797 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 1.679206552932 -2.766648196666 -0.681267333135 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 1.577289394709 1.111657642448 0.188139570507 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 2.650717781221 2.739195101548 0.724222990095 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 -1.297962308212 1.334951707913 -0.201994876833 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 16 - 19 -2.995846515481 -1.001118229881 0.157315391911 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 -4.993586330341 -0.845972361070 -0.113752048092 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 -2.021401553580 2.894917546775 -0.659472750103 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -2.282004341222 -2.565517890990 0.614728573163 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 70.0220829141 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=887849. 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) = 0.108025234833 A.U. after 13 cycles NFock= 12 Conv=0.57D-08 -V/T= 1.0083 ********************************************************************** 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 -- -1.01364 -0.92129 -0.81841 -0.70182 -0.61698 Alpha occ. eigenvalues -- -0.54007 -0.51963 -0.48327 -0.45241 -0.40958 Alpha occ. eigenvalues -- -0.33605 Alpha virt. eigenvalues -- -0.00534 0.05173 0.14616 0.15827 0.20089 Alpha virt. eigenvalues -- 0.21485 0.22652 0.23231 0.23825 0.25300 Alpha virt. eigenvalues -- 0.27044 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.01364 -0.92129 -0.81841 -0.70182 -0.61698 1 1 C 1S 0.46291 -0.40170 0.30124 -0.30276 0.05338 2 1PX -0.09600 -0.01724 0.05412 -0.08208 0.42894 3 1PY 0.13298 -0.08481 -0.11541 0.32388 0.09661 4 1PZ 0.01753 -0.01763 -0.00850 0.07073 0.07339 5 2 H 1S 0.16953 -0.19438 0.17597 -0.21153 0.30092 6 3 H 1S 0.19520 -0.13394 0.19107 -0.28227 -0.18400 7 4 C 1S 0.54142 -0.23067 -0.24397 0.38057 -0.03644 8 1PX -0.01504 -0.20982 0.17939 0.12713 0.36090 9 1PY -0.11801 0.11650 -0.21577 0.19531 0.23903 10 1PZ -0.02682 0.00194 -0.00146 0.08234 0.08354 11 5 H 1S 0.20378 -0.11435 -0.16174 0.33468 0.24521 12 6 C 1S 0.41765 0.39044 -0.38422 -0.26866 -0.03639 13 1PX 0.08072 -0.17647 -0.13829 0.20181 -0.29648 14 1PY -0.05527 -0.05564 -0.23437 -0.12597 0.26448 15 1PZ 0.01449 0.00112 0.02549 0.08010 -0.06586 16 7 C 1S 0.28286 0.53163 0.40719 0.16926 0.06894 17 1PX 0.08012 0.02263 -0.07365 -0.07082 -0.32326 18 1PY 0.04851 0.05586 -0.18443 -0.21826 0.11227 19 1PZ -0.00583 -0.00777 0.02945 0.05581 -0.04914 20 8 H 1S 0.10065 0.24561 0.22449 0.11173 0.25274 21 9 H 1S 0.18665 0.22387 -0.29783 -0.28308 0.22589 22 10 H 1S 0.15537 0.26036 0.30578 0.19267 -0.12457 6 7 8 9 10 O O O O O Eigenvalues -- -0.54007 -0.51963 -0.48327 -0.45241 -0.40958 1 1 C 1S -0.00578 -0.03054 -0.01851 0.00526 0.02480 2 1PX -0.23748 0.36099 0.05577 0.38215 -0.11549 3 1PY 0.39621 0.17921 -0.38098 0.15534 -0.07344 4 1PZ 0.05192 0.15340 -0.01663 0.06227 0.53973 5 2 H 1S -0.19480 0.24302 0.06144 0.30243 -0.01700 6 3 H 1S -0.17380 -0.26895 0.19256 -0.27617 -0.01290 7 4 C 1S 0.03247 -0.06038 0.05922 0.02843 -0.00729 8 1PX 0.14371 0.09256 -0.18169 -0.43834 -0.10216 9 1PY -0.42270 -0.02181 0.32336 -0.14923 -0.20425 10 1PZ -0.06786 0.10155 0.15360 -0.14131 0.58183 11 5 H 1S -0.19257 0.00593 0.20551 -0.30246 -0.06572 12 6 C 1S 0.00162 0.11499 0.02521 0.07854 -0.00059 13 1PX -0.21507 -0.16428 0.09883 0.45392 -0.03198 14 1PY -0.22305 -0.35064 -0.37619 -0.01177 0.18850 15 1PZ -0.02411 0.10869 0.19030 0.02176 0.38965 16 7 C 1S 0.03169 0.03294 0.05715 -0.01365 -0.03615 17 1PX -0.17818 0.54533 -0.12060 -0.24786 -0.10361 18 1PY 0.42543 0.15886 0.42717 -0.09142 -0.00601 19 1PZ -0.14201 0.05258 -0.07724 -0.01622 0.29528 20 8 H 1S 0.18071 -0.36925 0.16247 0.18512 0.02993 21 9 H 1S -0.07473 -0.12566 -0.31237 -0.11016 0.07128 22 10 H 1S -0.32394 0.07136 -0.29156 -0.04522 0.01452 11 12 13 14 15 O V V V V Eigenvalues -- -0.33605 -0.00534 0.05173 0.14616 0.15827 1 1 C 1S 0.02040 -0.01538 -0.01423 -0.00290 0.03447 2 1PX 0.03893 -0.05505 0.08887 0.09051 0.01529 3 1PY 0.11481 -0.12471 0.09906 -0.03660 0.06533 4 1PZ -0.42477 0.42303 -0.52597 0.01645 -0.01091 5 2 H 1S -0.01317 0.00537 0.00356 -0.16906 -0.05124 6 3 H 1S 0.00063 -0.00118 -0.00220 0.05577 0.04545 7 4 C 1S -0.00394 0.00592 -0.00112 -0.31832 -0.04202 8 1PX 0.03987 0.04461 -0.08668 0.58118 0.11656 9 1PY 0.03442 0.06739 -0.14793 -0.10143 0.06778 10 1PZ -0.28614 -0.29042 0.62014 0.04384 0.09211 11 5 H 1S -0.03395 0.03059 0.02969 0.05852 -0.14822 12 6 C 1S -0.00138 -0.00576 0.01625 0.41065 -0.26326 13 1PX -0.06566 0.06508 0.04102 0.49946 0.43739 14 1PY 0.11001 -0.12688 -0.12161 -0.16644 0.46564 15 1PZ 0.52426 -0.54070 -0.42852 0.10659 -0.08019 16 7 C 1S 0.00961 0.01021 -0.02812 -0.10244 0.31931 17 1PX -0.05858 -0.06049 -0.06007 -0.02757 0.33428 18 1PY 0.16158 0.16463 0.02512 -0.12614 0.48594 19 1PZ 0.63034 0.60546 0.29030 0.02457 -0.06801 20 8 H 1S -0.00699 -0.00238 0.00689 0.13038 0.01455 21 9 H 1S -0.01398 -0.01344 0.02908 -0.00450 -0.01153 22 10 H 1S 0.00068 -0.00040 -0.00045 -0.04278 0.02040 16 17 18 19 20 V V V V V Eigenvalues -- 0.20089 0.21485 0.22652 0.23231 0.23825 1 1 C 1S 0.16887 0.13643 -0.25190 -0.46691 -0.31181 2 1PX -0.15056 -0.43245 -0.06763 -0.32868 0.32179 3 1PY 0.57761 0.10653 0.01488 -0.01742 0.29280 4 1PZ 0.10870 -0.04266 -0.00492 -0.05384 0.11509 5 2 H 1S 0.04059 0.31790 0.24353 0.61221 -0.06289 6 3 H 1S 0.30761 -0.27692 0.14991 0.15167 0.58557 7 4 C 1S -0.23447 -0.47502 0.14110 0.10501 -0.13595 8 1PX -0.07548 -0.21517 0.04786 0.23906 -0.18662 9 1PY 0.56224 -0.08265 -0.00235 -0.04823 -0.32341 10 1PZ 0.11748 -0.05005 -0.00211 0.02525 -0.10129 11 5 H 1S -0.25820 0.53242 -0.12521 -0.15450 0.39136 12 6 C 1S 0.13470 0.00266 -0.10545 0.04296 -0.05125 13 1PX -0.03546 0.09781 -0.05139 0.10032 -0.00591 14 1PY -0.05045 0.06359 -0.07008 -0.02726 0.05170 15 1PZ -0.03115 0.00431 0.01455 0.02575 0.00658 16 7 C 1S -0.06762 -0.00127 -0.28800 0.10908 -0.02904 17 1PX -0.06077 0.10954 0.48562 -0.23911 -0.04692 18 1PY -0.05490 0.01854 -0.09526 0.05925 0.10347 19 1PZ 0.02257 0.00375 0.08038 -0.04150 -0.02993 20 8 H 1S 0.00646 0.10628 0.65911 -0.29392 -0.03628 21 9 H 1S -0.12156 -0.02620 0.13419 0.03382 -0.00124 22 10 H 1S 0.01779 -0.02715 -0.08020 0.05280 0.10365 21 22 V V Eigenvalues -- 0.25300 0.27044 1 1 C 1S 0.04879 0.08310 2 1PX 0.01585 -0.02588 3 1PY 0.09083 -0.01252 4 1PZ 0.03090 -0.00726 5 2 H 1S -0.04075 -0.02870 6 3 H 1S 0.05395 -0.10045 7 4 C 1S -0.06932 -0.03016 8 1PX -0.06029 -0.00192 9 1PY 0.07559 0.06996 10 1PZ -0.00955 0.00302 11 5 H 1S 0.01612 -0.02189 12 6 C 1S -0.36265 -0.16876 13 1PX 0.19779 0.10407 14 1PY -0.37258 -0.24893 15 1PZ 0.11030 0.06914 16 7 C 1S 0.25440 -0.39101 17 1PX 0.00778 -0.16770 18 1PY -0.15252 0.38390 19 1PZ 0.03885 -0.11244 20 8 H 1S -0.13624 0.05361 21 9 H 1S 0.64696 0.32321 22 10 H 1S -0.34757 0.64852 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12654 2 1PX 0.03158 1.10778 3 1PY -0.06284 0.03795 1.05875 4 1PZ -0.00897 0.02177 0.02095 1.02639 5 2 H 1S 0.56628 0.79497 -0.06207 0.10684 0.85099 6 3 H 1S 0.56251 -0.42190 -0.65247 -0.21444 -0.01180 7 4 C 1S 0.30615 -0.24545 0.44687 0.06165 -0.01273 8 1PX 0.21563 -0.01174 0.31575 -0.07458 0.00699 9 1PY -0.44164 0.32516 -0.42626 -0.27152 0.00958 10 1PZ -0.06361 -0.07891 -0.26712 0.89547 0.00203 11 5 H 1S -0.00696 0.00276 -0.02407 -0.00752 -0.01405 12 6 C 1S -0.00694 0.02278 -0.00006 0.00900 0.05227 13 1PX -0.01130 0.03191 -0.01720 -0.00180 0.07695 14 1PY 0.00847 0.00159 -0.00353 0.01534 -0.01331 15 1PZ -0.00011 0.00889 -0.01830 0.00415 0.01164 16 7 C 1S -0.02108 0.01656 0.01066 -0.01908 0.00582 17 1PX -0.01692 0.00500 -0.00294 0.00566 0.00265 18 1PY 0.00796 0.00532 0.00445 -0.08796 -0.00566 19 1PZ 0.02104 0.01853 0.08112 -0.21457 -0.00683 20 8 H 1S 0.00804 -0.00528 -0.00694 0.00533 0.00372 21 9 H 1S 0.03095 -0.02735 0.02655 0.03601 -0.01189 22 10 H 1S -0.00061 -0.00921 0.00234 0.00746 -0.00021 6 7 8 9 10 6 3 H 1S 0.84429 7 4 C 1S 0.00698 1.12222 8 1PX -0.01062 0.01633 0.97849 9 1PY 0.01298 0.06269 0.03171 1.03644 10 1PZ 0.00202 0.01462 0.00637 0.01658 0.98673 11 5 H 1S 0.08081 0.58435 0.39287 0.65324 0.20408 12 6 C 1S -0.01938 0.25146 -0.46509 0.02249 -0.06129 13 1PX -0.02768 0.45588 -0.66546 0.06257 -0.12265 14 1PY 0.00058 -0.05596 0.08805 0.07312 0.03010 15 1PZ -0.00410 0.06778 -0.13178 -0.00522 0.23239 16 7 C 1S 0.00446 -0.00933 0.02184 0.00870 0.00133 17 1PX 0.01768 -0.02193 0.03769 -0.00293 0.01122 18 1PY -0.00256 -0.00491 0.02520 0.00011 0.01310 19 1PZ -0.00890 -0.00594 -0.00614 -0.01940 -0.00514 20 8 H 1S -0.00145 0.03848 -0.05914 0.00151 -0.00757 21 9 H 1S 0.00802 -0.02163 0.03431 0.00349 -0.00640 22 10 H 1S 0.03137 -0.01231 0.01763 -0.00246 0.00087 11 12 13 14 15 11 5 H 1S 0.85841 12 6 C 1S -0.02870 1.13605 13 1PX -0.03675 -0.01294 0.95960 14 1PY 0.01341 0.03622 -0.03254 1.01778 15 1PZ 0.00753 -0.00882 0.00454 -0.01559 0.97475 16 7 C 1S 0.03311 0.25097 -0.25165 -0.37890 0.05688 17 1PX 0.03842 0.28289 -0.14866 -0.38832 -0.04187 18 1PY 0.03435 0.37960 -0.37013 -0.39789 0.27973 19 1PZ -0.04510 -0.05688 -0.04253 0.28263 0.89594 20 8 H 1S -0.01167 -0.02216 0.00548 0.02334 -0.00357 21 9 H 1S -0.00036 0.63302 -0.30575 0.66774 -0.19088 22 10 H 1S 0.00391 -0.00280 0.01645 0.01660 -0.00184 16 17 18 19 20 16 7 C 1S 1.13756 17 1PX -0.03515 1.08229 18 1PY -0.02948 -0.05794 1.04585 19 1PZ 0.00140 0.01783 -0.01469 1.04033 20 8 H 1S 0.57192 -0.78852 0.10115 -0.11652 0.85566 21 9 H 1S -0.01474 -0.01564 -0.02835 0.00731 -0.00728 22 10 H 1S 0.61283 0.32781 -0.67444 0.20135 -0.00386 21 22 21 9 H 1S 0.88237 22 10 H 1S 0.05172 0.87072 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12654 2 1PX 0.00000 1.10778 3 1PY 0.00000 0.00000 1.05875 4 1PZ 0.00000 0.00000 0.00000 1.02639 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85099 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.84429 7 4 C 1S 0.00000 1.12222 8 1PX 0.00000 0.00000 0.97849 9 1PY 0.00000 0.00000 0.00000 1.03644 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.98673 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 0.85841 12 6 C 1S 0.00000 1.13605 13 1PX 0.00000 0.00000 0.95960 14 1PY 0.00000 0.00000 0.00000 1.01778 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.97475 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 1.13756 17 1PX 0.00000 1.08229 18 1PY 0.00000 0.00000 1.04585 19 1PZ 0.00000 0.00000 0.00000 1.04033 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85566 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 0.88237 22 10 H 1S 0.00000 0.87072 Gross orbital populations: 1 1 1 C 1S 1.12654 2 1PX 1.10778 3 1PY 1.05875 4 1PZ 1.02639 5 2 H 1S 0.85099 6 3 H 1S 0.84429 7 4 C 1S 1.12222 8 1PX 0.97849 9 1PY 1.03644 10 1PZ 0.98673 11 5 H 1S 0.85841 12 6 C 1S 1.13605 13 1PX 0.95960 14 1PY 1.01778 15 1PZ 0.97475 16 7 C 1S 1.13756 17 1PX 1.08229 18 1PY 1.04585 19 1PZ 1.04033 20 8 H 1S 0.85566 21 9 H 1S 0.88237 22 10 H 1S 0.87072 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.319462 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850993 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.844290 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.123886 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858414 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.088176 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 4.306030 0.000000 0.000000 0.000000 8 H 0.000000 0.855659 0.000000 0.000000 9 H 0.000000 0.000000 0.882374 0.000000 10 H 0.000000 0.000000 0.000000 0.870717 Mulliken charges: 1 1 C -0.319462 2 H 0.149007 3 H 0.155710 4 C -0.123886 5 H 0.141586 6 C -0.088176 7 C -0.306030 8 H 0.144341 9 H 0.117626 10 H 0.129283 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014744 4 C 0.017701 6 C 0.029450 7 C -0.032406 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1216 Y= 0.1419 Z= -0.0099 Tot= 0.1871 N-N= 7.002208291411D+01 E-N=-1.131288210701D+02 KE=-1.307298036745D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.013644 -0.996264 2 O -0.921288 -0.908492 3 O -0.818413 -0.808024 4 O -0.701818 -0.692407 5 O -0.616978 -0.577685 6 O -0.540075 -0.485390 7 O -0.519626 -0.486437 8 O -0.483273 -0.444701 9 O -0.452410 -0.430412 10 O -0.409582 -0.379982 11 O -0.336049 -0.326696 12 V -0.005338 -0.256212 13 V 0.051727 -0.219134 14 V 0.146157 -0.180549 15 V 0.158270 -0.159600 16 V 0.200888 -0.141675 17 V 0.214845 -0.203737 18 V 0.226523 -0.205366 19 V 0.232307 -0.200009 20 V 0.238247 -0.186920 21 V 0.252996 -0.186119 22 V 0.270441 -0.171701 Total kinetic energy from orbitals=-1.307298036745D+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 0.017031736 0.030380442 0.007027012 2 1 -0.003194516 -0.006609138 -0.001582259 3 1 -0.004756888 -0.007817129 -0.002305834 4 6 -0.049856508 0.018532947 -0.005686792 5 1 0.006165141 0.008923853 0.001645872 6 6 -0.154476104 -0.097775704 0.044303068 7 6 0.184180736 0.051048648 -0.043390741 8 1 0.004024140 0.001248448 -0.000920530 9 1 0.035488710 0.061236577 -0.013588650 10 1 -0.034606447 -0.059168944 0.014498853 ------------------------------------------------------------------- Cartesian Forces: Max 0.184180736 RMS 0.054254982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.156529488 RMS 0.034171762 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 0.00237 0.00237 0.00237 0.01459 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 0.28519 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.53930 0.59627 0.59627 RFO step: Lambda=-9.05448122D-02 EMin= 2.36824041D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.633 Iteration 1 RMS(Cart)= 0.06115718 RMS(Int)= 0.01109930 Iteration 2 RMS(Cart)= 0.01490831 RMS(Int)= 0.00002695 Iteration 3 RMS(Cart)= 0.00003385 RMS(Int)= 0.00001215 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00414 0.00000 0.00566 0.00566 2.02767 R2 2.02201 0.00503 0.00000 0.00688 0.00688 2.02888 R3 2.56096 -0.01862 0.00000 -0.01871 -0.01871 2.54225 R4 2.02201 0.00627 0.00000 0.00857 0.00857 2.03058 R5 2.91018 -0.05488 0.00000 -0.09245 -0.09245 2.81773 R6 2.91018 -0.15653 0.00000 -0.26366 -0.26366 2.64652 R7 1.77937 0.07206 0.00000 0.06640 0.06640 1.84577 R8 2.02201 -0.00092 0.00000 -0.00126 -0.00126 2.02075 R9 1.77937 0.07005 0.00000 0.06455 0.06455 1.84392 A1 2.09241 -0.00960 0.00000 -0.02424 -0.02424 2.06817 A2 2.09836 0.00307 0.00000 0.00775 0.00775 2.10611 A3 2.09241 0.00653 0.00000 0.01649 0.01648 2.10890 A4 2.09241 0.00484 0.00000 0.01429 0.01429 2.10671 A5 2.09836 0.00849 0.00000 0.01729 0.01729 2.11565 A6 2.09241 -0.01332 0.00000 -0.03159 -0.03159 2.06083 A7 2.09241 -0.00263 0.00000 -0.00535 -0.00536 2.08706 A8 2.09836 0.00042 0.00000 0.00042 0.00042 2.09878 A9 2.09241 0.00221 0.00000 0.00493 0.00493 2.09735 A10 2.09241 -0.00626 0.00000 -0.01581 -0.01581 2.07660 A11 2.09836 0.00400 0.00000 0.01011 0.01011 2.10846 A12 2.09241 0.00226 0.00000 0.00570 0.00570 2.09812 D1 0.00000 0.00017 0.00000 0.00109 0.00112 0.00112 D2 3.14159 -0.00046 0.00000 -0.00270 -0.00272 3.13887 D3 3.14159 0.00069 0.00000 0.00394 0.00397 -3.13763 D4 0.00000 0.00006 0.00000 0.00015 0.00012 0.00012 D5 0.45623 0.00075 0.00000 0.00485 0.00482 0.46105 D6 -2.68536 0.00030 0.00000 0.00180 0.00178 -2.68358 D7 -2.68536 0.00012 0.00000 0.00105 0.00108 -2.68429 D8 0.45623 -0.00033 0.00000 -0.00199 -0.00196 0.45427 D9 3.14159 -0.00025 0.00000 -0.00171 -0.00172 3.13988 D10 0.00000 0.00029 0.00000 0.00200 0.00199 0.00199 D11 0.00000 0.00019 0.00000 0.00132 0.00132 0.00132 D12 3.14159 0.00074 0.00000 0.00503 0.00503 -3.13656 Item Value Threshold Converged? Maximum Force 0.156529 0.000450 NO RMS Force 0.034172 0.000300 NO Maximum Displacement 0.192916 0.001800 NO RMS Displacement 0.074423 0.001200 NO Predicted change in Energy=-4.324924D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.046055 -0.750019 -0.259913 2 1 0 -3.499273 -1.673244 -0.261498 3 1 0 -5.096701 -0.776531 -0.479318 4 6 0 -3.426799 0.413854 0.007963 5 1 0 -2.374437 0.438483 0.223728 6 6 0 -4.173994 1.704208 0.010069 7 6 0 -5.547203 1.707450 0.285081 8 1 0 -6.073285 2.638422 0.285639 9 1 0 -3.708782 2.542515 -0.176573 10 1 0 -6.020395 0.875943 0.476892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072994 0.000000 3 H 1.073639 1.844808 0.000000 4 C 1.345301 2.105668 2.107851 0.000000 5 H 2.107309 2.441329 3.062884 1.074535 0.000000 6 C 2.472345 3.454877 2.691646 1.491080 2.210456 7 C 2.930805 3.990220 2.637692 2.499260 3.417672 8 H 3.986078 5.051273 3.633288 3.468385 4.304073 9 H 3.310813 4.221816 3.610270 2.155172 2.523425 10 H 2.661701 3.660550 2.120900 2.675848 3.680825 6 7 8 9 10 6 C 0.000000 7 C 1.400480 0.000000 8 H 2.134479 1.069332 0.000000 9 H 0.976738 2.071291 2.411164 0.000000 10 H 2.076810 0.975759 1.773614 2.923702 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.450415 -0.543488 -0.074274 2 1 0 2.513917 -0.560335 0.067137 3 1 0 0.956488 -1.454475 -0.355054 4 6 0 0.753739 0.595045 0.093718 5 1 0 1.250631 1.506481 0.371220 6 6 0 -0.723824 0.633096 -0.102958 7 6 0 -1.476183 -0.533502 0.082368 8 1 0 -2.535341 -0.494968 -0.059661 9 1 0 -1.165122 1.466622 -0.356940 10 1 0 -1.045457 -1.370233 0.340170 --------------------------------------------------------------------- Rotational constants (GHZ): 19.4806903 6.0733197 4.7071725 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 71.0840585007 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Butadiene\hnt14_optminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999757 0.003815 -0.000630 -0.021718 Ang= 2.53 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.653088601669E-01 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 1.0050 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 0.011619403 0.014887161 0.003699837 2 1 -0.002921392 -0.005472158 -0.001225787 3 1 -0.003063451 -0.006815706 -0.002001363 4 6 -0.019827043 0.003666328 -0.004461979 5 1 0.006609609 0.004688491 0.001526865 6 6 -0.079842148 -0.059822036 0.024056231 7 6 0.093584953 0.041357936 -0.023194275 8 1 -0.005777085 0.002646281 0.000840675 9 1 0.033169506 0.048361070 -0.011618294 10 1 -0.033552352 -0.043497367 0.012378090 ------------------------------------------------------------------- Cartesian Forces: Max 0.093584953 RMS 0.031246032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059525449 RMS 0.017925218 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.27D-02 DEPred=-4.32D-02 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0044D-01 Trust test= 9.88D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.01491 Eigenvalues --- 0.02681 0.02681 0.15373 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16126 0.21083 0.22024 Eigenvalues --- 0.28293 0.35615 0.37212 0.37230 0.37230 Eigenvalues --- 0.39955 0.53016 0.57626 0.59672 RFO step: Lambda=-1.32611277D-02 EMin= 2.36750564D-03 Quartic linear search produced a step of 0.47032. Iteration 1 RMS(Cart)= 0.09062485 RMS(Int)= 0.00415694 Iteration 2 RMS(Cart)= 0.00403280 RMS(Int)= 0.00019286 Iteration 3 RMS(Cart)= 0.00001753 RMS(Int)= 0.00019209 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02767 0.00322 0.00266 0.00733 0.00999 2.03765 R2 2.02888 0.00358 0.00323 0.00761 0.01085 2.03973 R3 2.54225 -0.00494 -0.00880 0.00083 -0.00797 2.53428 R4 2.03058 0.00689 0.00403 0.01872 0.02275 2.05333 R5 2.81773 -0.01328 -0.04348 0.02611 -0.01737 2.80036 R6 2.64652 -0.05516 -0.12400 -0.01038 -0.13438 2.51214 R7 1.84577 0.05953 0.03123 0.09539 0.12662 1.97239 R8 2.02075 0.00515 -0.00059 0.02064 0.02004 2.04079 R9 1.84392 0.05577 0.03036 0.08770 0.11806 1.96198 A1 2.06817 -0.00830 -0.01140 -0.03697 -0.04837 2.01980 A2 2.10611 0.00273 0.00365 0.01244 0.01609 2.12219 A3 2.10890 0.00557 0.00775 0.02452 0.03227 2.14117 A4 2.10671 -0.00099 0.00672 -0.01789 -0.01119 2.09551 A5 2.11565 0.01116 0.00813 0.05043 0.05854 2.17419 A6 2.06083 -0.01017 -0.01486 -0.03258 -0.04746 2.01337 A7 2.08706 0.00874 -0.00252 0.06090 0.05822 2.14528 A8 2.09878 -0.00947 0.00020 -0.07050 -0.07044 2.02834 A9 2.09735 0.00073 0.00232 0.00952 0.01166 2.10901 A10 2.07660 0.00038 -0.00744 0.02484 0.01740 2.09400 A11 2.10846 0.00697 0.00475 0.04504 0.04979 2.15825 A12 2.09812 -0.00734 0.00268 -0.06987 -0.06719 2.03093 D1 0.00112 0.00038 0.00053 0.01069 0.01128 0.01240 D2 3.13887 -0.00030 -0.00128 -0.00069 -0.00204 3.13683 D3 -3.13763 0.00079 0.00187 0.01331 0.01524 -3.12239 D4 0.00012 0.00012 0.00006 0.00193 0.00192 0.00204 D5 0.46105 0.00126 0.00227 0.06272 0.06454 0.52559 D6 -2.68358 0.00058 0.00084 0.03079 0.03194 -2.65164 D7 -2.68429 0.00062 0.00051 0.05166 0.05185 -2.63244 D8 0.45427 -0.00006 -0.00092 0.01973 0.01925 0.47352 D9 3.13988 -0.00032 -0.00081 -0.01125 -0.01242 3.12745 D10 0.00199 0.00009 0.00094 -0.01237 -0.01179 -0.00980 D11 0.00132 0.00037 0.00062 0.02079 0.02178 0.02310 D12 -3.13656 0.00078 0.00237 0.01968 0.02240 -3.11416 Item Value Threshold Converged? Maximum Force 0.059525 0.000450 NO RMS Force 0.017925 0.000300 NO Maximum Displacement 0.266259 0.001800 NO RMS Displacement 0.090992 0.001200 NO Predicted change in Energy=-1.626608D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.015808 -0.791885 -0.281195 2 1 0 -3.423376 -1.692795 -0.272798 3 1 0 -5.055799 -0.917430 -0.541419 4 6 0 -3.480869 0.403465 0.007736 5 1 0 -2.423968 0.483368 0.246943 6 6 0 -4.230575 1.681715 0.010449 7 6 0 -5.525496 1.759079 0.300998 8 1 0 -6.022062 2.718083 0.301412 9 1 0 -3.676953 2.541383 -0.199015 10 1 0 -6.112017 0.936097 0.538958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078279 0.000000 3 H 1.079378 1.827061 0.000000 4 C 1.341082 2.115729 2.127613 0.000000 5 H 2.106931 2.450435 3.083875 1.086575 0.000000 6 C 2.499975 3.481252 2.782284 1.481888 2.180779 7 C 3.020847 4.082105 2.844992 2.470666 3.354077 8 H 4.084649 5.151576 3.854995 3.449836 4.235941 9 H 3.351455 4.242406 3.739230 2.156824 2.450363 10 H 2.837721 3.846922 2.391311 2.736573 3.727190 6 7 8 9 10 6 C 0.000000 7 C 1.329369 0.000000 8 H 2.090010 1.079939 0.000000 9 H 1.043744 2.068604 2.404409 0.000000 10 H 2.091672 1.038235 1.799999 3.008502 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.517972 -0.496358 -0.073348 2 1 0 2.582510 -0.439422 0.088521 3 1 0 1.142515 -1.458578 -0.386755 4 6 0 0.722994 0.569728 0.099783 5 1 0 1.148895 1.523438 0.399266 6 6 0 -0.744088 0.567446 -0.109155 7 6 0 -1.498968 -0.510397 0.079615 8 1 0 -2.566470 -0.455219 -0.074210 9 1 0 -1.171797 1.478394 -0.385997 10 1 0 -1.123113 -1.431129 0.377803 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0545593 5.7947687 4.6289603 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 70.8807168969 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Butadiene\hnt14_optminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 0.000342 0.003321 -0.009855 Ang= 1.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.494358539094E-01 A.U. after 12 cycles NFock= 11 Conv=0.10D-07 -V/T= 1.0038 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 0.003749165 0.010847550 0.002228617 2 1 -0.001858651 -0.002130218 -0.000740411 3 1 0.000143339 -0.002427241 -0.000318802 4 6 -0.006867129 -0.001756037 -0.003565813 5 1 0.002696492 0.002305906 0.001269364 6 6 0.002435791 -0.028383975 0.004453274 7 6 0.003920265 0.017432968 -0.003420280 8 1 -0.005280385 0.000284152 0.001243393 9 1 0.016300516 0.019383342 -0.006563895 10 1 -0.015239403 -0.015556448 0.005414552 ------------------------------------------------------------------- Cartesian Forces: Max 0.028383975 RMS 0.009324460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025928257 RMS 0.007118913 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= -1.59D-02 DEPred=-1.63D-02 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 2.91D-01 DXNew= 8.4853D-01 8.7280D-01 Trust test= 9.76D-01 RLast= 2.91D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00238 0.00242 0.01514 Eigenvalues --- 0.02681 0.02682 0.14358 0.15995 0.16000 Eigenvalues --- 0.16000 0.16075 0.16108 0.21576 0.22068 Eigenvalues --- 0.29062 0.34957 0.37214 0.37230 0.37238 Eigenvalues --- 0.39458 0.54277 0.59571 0.72223 RFO step: Lambda=-4.09596642D-03 EMin= 2.36762349D-03 Quartic linear search produced a step of 0.23108. Iteration 1 RMS(Cart)= 0.03509928 RMS(Int)= 0.00193666 Iteration 2 RMS(Cart)= 0.00192906 RMS(Int)= 0.00094382 Iteration 3 RMS(Cart)= 0.00000336 RMS(Int)= 0.00094381 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00094381 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03765 0.00075 0.00231 0.00212 0.00443 2.04208 R2 2.03973 0.00022 0.00251 0.00058 0.00309 2.04282 R3 2.53428 -0.00667 -0.00184 -0.01680 -0.01864 2.51564 R4 2.05333 0.00307 0.00526 0.00828 0.01354 2.06687 R5 2.80036 -0.00698 -0.00401 -0.04082 -0.04483 2.75553 R6 2.51214 0.01700 -0.03105 0.04247 0.01142 2.52356 R7 1.97239 0.02593 0.02926 0.04842 0.07769 2.05008 R8 2.04079 0.00268 0.00463 0.00570 0.01033 2.05112 R9 1.96198 0.02218 0.02728 0.04178 0.06906 2.03104 A1 2.01980 -0.00358 -0.01118 -0.02158 -0.03276 1.98705 A2 2.12219 0.00218 0.00372 0.01412 0.01784 2.14004 A3 2.14117 0.00140 0.00746 0.00746 0.01492 2.15609 A4 2.09551 0.00236 -0.00259 0.01937 0.01677 2.11228 A5 2.17419 -0.00030 0.01353 -0.00662 0.00690 2.18109 A6 2.01337 -0.00206 -0.01097 -0.01259 -0.02357 1.98979 A7 2.14528 0.00227 0.01345 0.00443 0.01516 2.16044 A8 2.02834 -0.00443 -0.01628 -0.01786 -0.03679 1.99154 A9 2.10901 0.00218 0.00270 0.01794 0.01778 2.12679 A10 2.09400 0.00421 0.00402 0.02537 0.02938 2.12338 A11 2.15825 0.00123 0.01151 0.00298 0.01447 2.17272 A12 2.03093 -0.00544 -0.01553 -0.02832 -0.04385 1.98707 D1 0.01240 -0.00003 0.00261 -0.00767 -0.00510 0.00730 D2 3.13683 0.00002 -0.00047 0.00457 0.00414 3.14097 D3 -3.12239 -0.00002 0.00352 -0.00908 -0.00559 -3.12798 D4 0.00204 0.00003 0.00044 0.00317 0.00365 0.00569 D5 0.52559 -0.00010 0.01491 -0.08193 -0.06598 0.45961 D6 -2.65164 0.00053 0.00738 0.06264 0.06906 -2.58258 D7 -2.63244 -0.00001 0.01198 -0.06992 -0.05697 -2.68941 D8 0.47352 0.00062 0.00445 0.07466 0.07806 0.55158 D9 3.12745 0.00023 -0.00287 0.06346 0.06141 -3.09432 D10 -0.00980 0.00022 -0.00273 0.05429 0.05239 0.04259 D11 0.02310 -0.00030 0.00503 -0.08688 -0.08267 -0.05957 D12 -3.11416 -0.00031 0.00518 -0.09605 -0.09170 3.07733 Item Value Threshold Converged? Maximum Force 0.025928 0.000450 NO RMS Force 0.007119 0.000300 NO Maximum Displacement 0.097355 0.001800 NO RMS Displacement 0.035056 0.001200 NO Predicted change in Energy=-2.811013D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.014736 -0.776022 -0.278902 2 1 0 -3.434564 -1.687467 -0.299233 3 1 0 -5.058419 -0.916704 -0.522877 4 6 0 -3.481141 0.407788 0.014372 5 1 0 -2.416015 0.504936 0.243134 6 6 0 -4.214167 1.667623 0.055992 7 6 0 -5.522840 1.757383 0.306283 8 1 0 -6.042676 2.710001 0.286335 9 1 0 -3.625435 2.532504 -0.230857 10 1 0 -6.156930 0.921040 0.537823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080622 0.000000 3 H 1.081014 1.811353 0.000000 4 C 1.331217 2.119105 2.128550 0.000000 5 H 2.114068 2.477546 3.096794 1.093738 0.000000 6 C 2.474536 3.462743 2.779676 1.458165 2.149468 7 C 3.005822 4.073640 2.837946 2.464783 3.350369 8 H 4.072393 5.146150 3.844031 3.454795 4.244625 9 H 3.331697 4.224838 3.746433 2.143683 2.407986 10 H 2.852377 3.862156 2.389376 2.774397 3.775503 6 7 8 9 10 6 C 0.000000 7 C 1.335413 0.000000 8 H 2.117322 1.085406 0.000000 9 H 1.084854 2.118839 2.478315 0.000000 10 H 2.136322 1.074779 1.810160 3.097765 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.502181 -0.500861 -0.073103 2 1 0 2.573284 -0.466149 0.065740 3 1 0 1.130588 -1.473036 -0.365309 4 6 0 0.721826 0.564279 0.096193 5 1 0 1.143513 1.532574 0.380529 6 6 0 -0.725880 0.575729 -0.077762 7 6 0 -1.500194 -0.502091 0.070802 8 1 0 -2.569888 -0.464317 -0.109294 9 1 0 -1.121614 1.520003 -0.436439 10 1 0 -1.143480 -1.471412 0.367991 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8387370 5.8686548 4.6575247 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 70.8428657404 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Butadiene\hnt14_optminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.001562 0.000583 0.003363 Ang= -0.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.473012133459E-01 A.U. after 12 cycles NFock= 11 Conv=0.82D-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 -0.000978665 -0.004406672 -0.001039332 2 1 -0.000759019 -0.000599121 -0.000543037 3 1 0.000152000 -0.000754814 -0.000054104 4 6 0.007601538 -0.002544271 0.003994991 5 1 0.001280506 -0.000862292 0.000248741 6 6 -0.008900715 -0.000488196 -0.007534831 7 6 0.000913461 0.008159431 -0.000304258 8 1 -0.000528905 -0.002163405 0.001118803 9 1 0.002109964 0.005315254 0.002509482 10 1 -0.000890166 -0.001655914 0.001603544 ------------------------------------------------------------------- Cartesian Forces: Max 0.008900715 RMS 0.003468915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011513810 RMS 0.002826293 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -2.13D-03 DEPred=-2.81D-03 R= 7.59D-01 TightC=F SS= 1.41D+00 RLast= 2.48D-01 DXNew= 1.4270D+00 7.4284D-01 Trust test= 7.59D-01 RLast= 2.48D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00238 0.00346 0.01541 Eigenvalues --- 0.02681 0.02682 0.12132 0.15984 0.16000 Eigenvalues --- 0.16049 0.16096 0.16514 0.20674 0.22134 Eigenvalues --- 0.29793 0.34296 0.37224 0.37230 0.37470 Eigenvalues --- 0.38217 0.55889 0.59626 0.71572 RFO step: Lambda=-4.25466697D-03 EMin= 2.35267328D-03 Quartic linear search produced a step of -0.15995. Iteration 1 RMS(Cart)= 0.08451680 RMS(Int)= 0.03964245 Iteration 2 RMS(Cart)= 0.04039963 RMS(Int)= 0.00880558 Iteration 3 RMS(Cart)= 0.00195654 RMS(Int)= 0.00860589 Iteration 4 RMS(Cart)= 0.00000491 RMS(Int)= 0.00860589 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00860589 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04208 0.00011 -0.00071 0.00516 0.00445 2.04653 R2 2.04282 -0.00004 -0.00049 0.00368 0.00319 2.04601 R3 2.51564 0.00612 0.00298 -0.00758 -0.00459 2.51104 R4 2.06687 0.00122 -0.00217 0.01720 0.01503 2.08190 R5 2.75553 0.01151 0.00717 -0.00741 -0.00024 2.75529 R6 2.52356 0.00124 -0.00183 -0.00335 -0.00518 2.51839 R7 2.05008 0.00472 -0.01243 0.08921 0.07678 2.12686 R8 2.05112 -0.00167 -0.00165 0.00656 0.00491 2.05603 R9 2.03104 0.00216 -0.01105 0.07667 0.06562 2.09666 A1 1.98705 -0.00125 0.00524 -0.04056 -0.03533 1.95172 A2 2.14004 0.00093 -0.00285 0.02262 0.01976 2.15980 A3 2.15609 0.00032 -0.00239 0.01791 0.01552 2.17161 A4 2.11228 -0.00120 -0.00268 0.00809 0.00540 2.11769 A5 2.18109 0.00040 -0.00110 0.01241 0.01130 2.19238 A6 1.98979 0.00080 0.00377 -0.02054 -0.01678 1.97301 A7 2.16044 0.00314 -0.00242 0.04008 0.01085 2.17128 A8 1.99154 0.00024 0.00589 -0.01928 -0.04081 1.95073 A9 2.12679 -0.00307 -0.00284 0.01620 -0.01498 2.11182 A10 2.12338 0.00247 -0.00470 0.04140 0.03038 2.15376 A11 2.17272 -0.00143 -0.00231 0.00868 0.00004 2.17277 A12 1.98707 -0.00104 0.00701 -0.04926 -0.04869 1.93838 D1 0.00730 -0.00011 0.00082 -0.00390 -0.00306 0.00424 D2 3.14097 -0.00037 -0.00066 -0.01104 -0.01173 3.12924 D3 -3.12798 0.00011 0.00089 0.00255 0.00348 -3.12451 D4 0.00569 -0.00016 -0.00058 -0.00458 -0.00519 0.00050 D5 0.45961 0.00199 0.01055 0.24770 0.25481 0.71442 D6 -2.58258 -0.00125 -0.01105 -0.16820 -0.17586 -2.75844 D7 -2.68941 0.00174 0.00911 0.24112 0.24685 -2.44257 D8 0.55158 -0.00151 -0.01249 -0.17478 -0.18383 0.36776 D9 -3.09432 -0.00247 -0.00982 -0.31464 -0.32325 2.86562 D10 0.04259 -0.00086 -0.00838 -0.08763 -0.09585 -0.05326 D11 -0.05957 0.00123 0.01322 0.13065 0.14371 0.08414 D12 3.07733 0.00285 0.01467 0.35765 0.37111 -2.83474 Item Value Threshold Converged? Maximum Force 0.011514 0.000450 NO RMS Force 0.002826 0.000300 NO Maximum Displacement 0.324355 0.001800 NO RMS Displacement 0.114615 0.001200 NO Predicted change in Energy=-3.122232D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.989253 -0.810328 -0.298810 2 1 0 -3.401798 -1.717031 -0.223769 3 1 0 -4.996380 -1.010483 -0.642143 4 6 0 -3.518863 0.399611 -0.015172 5 1 0 -2.478453 0.546701 0.315947 6 6 0 -4.267574 1.646690 -0.115650 7 6 0 -5.538898 1.793768 0.255996 8 1 0 -6.009402 2.762475 0.410882 9 1 0 -3.585274 2.536544 -0.212295 10 1 0 -6.181028 0.973134 0.637083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082980 0.000000 3 H 1.082702 1.793583 0.000000 4 C 1.328785 2.130115 2.136472 0.000000 5 H 2.121786 2.503666 3.111707 1.101694 0.000000 6 C 2.479506 3.475036 2.805160 1.458037 2.144110 7 C 3.080670 4.138004 2.994128 2.469362 3.305313 8 H 4.165283 5.221911 4.046021 3.459398 4.169685 9 H 3.372275 4.257546 3.841535 2.147033 2.337427 10 H 2.976661 3.962597 2.640937 2.800266 3.740861 6 7 8 9 10 6 C 0.000000 7 C 1.332672 0.000000 8 H 2.134520 1.088006 0.000000 9 H 1.125484 2.141882 2.513124 0.000000 10 H 2.163698 1.109504 1.811729 3.147004 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.546612 -0.468677 -0.070914 2 1 0 2.605314 -0.422593 0.152402 3 1 0 1.262085 -1.431876 -0.475309 4 6 0 0.707469 0.544062 0.118478 5 1 0 1.055687 1.509325 0.519404 6 6 0 -0.719449 0.531734 -0.180891 7 6 0 -1.531043 -0.496929 0.062388 8 1 0 -2.615941 -0.415118 0.070037 9 1 0 -1.126778 1.572300 -0.315131 10 1 0 -1.201900 -1.473173 0.474228 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5519042 5.6296501 4.5866737 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 70.5356482290 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Butadiene\hnt14_optminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.002089 0.002969 -0.004430 Ang= -0.66 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.525182822826E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 1.0040 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 -0.002485243 -0.008835092 -0.002198197 2 1 0.000190614 0.001431321 0.000843814 3 1 0.000350273 0.001876298 0.000163643 4 6 0.007511347 -0.002240355 -0.005630093 5 1 -0.002259386 -0.002109158 -0.000560174 6 6 0.009137375 0.016613305 0.020968366 7 6 -0.007417779 -0.002644549 0.015490336 8 1 0.000193092 -0.003270386 -0.007357483 9 1 -0.012761858 -0.008572080 -0.009700467 10 1 0.007541566 0.007750696 -0.012019744 ------------------------------------------------------------------- Cartesian Forces: Max 0.020968366 RMS 0.008075488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014225924 RMS 0.005404488 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 5 4 DE= 5.22D-03 DEPred=-3.12D-03 R=-1.67D+00 Trust test=-1.67D+00 RLast= 6.94D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.77785. Iteration 1 RMS(Cart)= 0.07359211 RMS(Int)= 0.01611606 Iteration 2 RMS(Cart)= 0.01723815 RMS(Int)= 0.00152184 Iteration 3 RMS(Cart)= 0.00033994 RMS(Int)= 0.00148723 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00148723 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04653 -0.00104 -0.00347 0.00000 -0.00347 2.04307 R2 2.04601 -0.00072 -0.00248 0.00000 -0.00248 2.04353 R3 2.51104 0.00598 0.00357 0.00000 0.00357 2.51461 R4 2.08190 -0.00258 -0.01169 0.00000 -0.01169 2.07021 R5 2.75529 0.00964 0.00019 0.00000 0.00019 2.75548 R6 2.51839 -0.00118 0.00403 0.00000 0.00403 2.52241 R7 2.12686 -0.01368 -0.05972 0.00000 -0.05972 2.06713 R8 2.05603 -0.00404 -0.00382 0.00000 -0.00382 2.05221 R9 2.09666 -0.01423 -0.05104 0.00000 -0.05104 2.04562 A1 1.95172 0.00201 0.02748 0.00000 0.02748 1.97920 A2 2.15980 -0.00039 -0.01537 0.00000 -0.01537 2.14443 A3 2.17161 -0.00161 -0.01207 0.00000 -0.01207 2.15953 A4 2.11769 -0.00099 -0.00420 0.00000 -0.00420 2.11349 A5 2.19238 -0.00168 -0.00879 0.00000 -0.00878 2.18360 A6 1.97301 0.00267 0.01305 0.00000 0.01305 1.98607 A7 2.17128 0.00138 -0.00844 0.00000 -0.00364 2.16764 A8 1.95073 0.00439 0.03174 0.00000 0.03654 1.98728 A9 2.11182 -0.00277 0.01165 0.00000 0.01645 2.12826 A10 2.15376 0.00141 -0.02363 0.00000 -0.02254 2.13122 A11 2.17277 -0.00184 -0.00003 0.00000 0.00105 2.17382 A12 1.93838 0.00237 0.03787 0.00000 0.03896 1.97735 D1 0.00424 0.00027 0.00238 0.00000 0.00238 0.00661 D2 3.12924 0.00071 0.00912 0.00000 0.00913 3.13837 D3 -3.12451 -0.00009 -0.00270 0.00000 -0.00271 -3.12721 D4 0.00050 0.00036 0.00404 0.00000 0.00404 0.00454 D5 0.71442 -0.00461 -0.19821 0.00000 -0.19798 0.51644 D6 -2.75844 0.00467 0.13679 0.00000 0.13657 -2.62187 D7 -2.44257 -0.00422 -0.19201 0.00000 -0.19179 -2.63436 D8 0.36776 0.00505 0.14299 0.00000 0.14276 0.51052 D9 2.86562 0.01149 0.25144 0.00000 0.25163 3.11725 D10 -0.05326 -0.00050 0.07456 0.00000 0.07479 0.02153 D11 0.08414 0.00005 -0.11179 0.00000 -0.11202 -0.02788 D12 -2.83474 -0.01194 -0.28867 0.00000 -0.28886 -3.12361 Item Value Threshold Converged? Maximum Force 0.014226 0.000450 NO RMS Force 0.005404 0.000300 NO Maximum Displacement 0.252406 0.001800 NO RMS Displacement 0.088394 0.001200 NO Predicted change in Energy=-3.847154D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.007631 -0.785162 -0.283500 2 1 0 -3.425152 -1.695982 -0.282148 3 1 0 -5.044151 -0.938643 -0.550844 4 6 0 -3.488192 0.404639 0.008487 5 1 0 -2.427656 0.512409 0.261036 6 6 0 -4.225907 1.662355 0.017918 7 6 0 -5.527362 1.766663 0.295470 8 1 0 -6.038579 2.724607 0.314450 9 1 0 -3.615163 2.535482 -0.229499 10 1 0 -6.167130 0.934711 0.560698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081146 0.000000 3 H 1.081389 1.807461 0.000000 4 C 1.330677 2.121568 2.130321 0.000000 5 H 2.115782 2.483352 3.100120 1.095505 0.000000 6 C 2.475649 3.465498 2.785355 1.458136 2.148299 7 C 3.025987 4.091801 2.875486 2.468943 3.344027 8 H 4.098874 5.169868 3.893202 3.461262 4.235025 9 H 3.344192 4.236054 3.770253 2.147847 2.396585 10 H 2.886878 3.892220 2.450727 2.786148 3.775156 6 7 8 9 10 6 C 0.000000 7 C 1.334804 0.000000 8 H 2.121813 1.085984 0.000000 9 H 1.093880 2.126778 2.490902 0.000000 10 H 2.142994 1.082493 1.811323 3.114388 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.513215 -0.494516 -0.073317 2 1 0 2.582138 -0.457335 0.084475 3 1 0 1.159618 -1.465583 -0.391749 4 6 0 0.720302 0.559679 0.101788 5 1 0 1.127067 1.528071 0.413063 6 6 0 -0.723763 0.565694 -0.100211 7 6 0 -1.509412 -0.500035 0.069137 8 1 0 -2.585435 -0.451813 -0.069460 9 1 0 -1.122905 1.535163 -0.412283 10 1 0 -1.162540 -1.473436 0.391568 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0139772 5.8032428 4.6332360 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 70.7550121596 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 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Butadiene\hnt14_optminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000677 0.000623 -0.000613 Ang= -0.13 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.001443 -0.002335 0.003809 Ang= 0.54 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.468309791152E-01 A.U. after 10 cycles NFock= 9 Conv=0.51D-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 -0.001419103 -0.005286624 -0.001295541 2 1 -0.000518449 -0.000156613 -0.000236823 3 1 0.000213909 -0.000141254 0.000019723 4 6 0.007279713 -0.002061021 0.001818026 5 1 0.000460977 -0.001106539 0.000120917 6 6 -0.005149851 0.003782959 -0.001678996 7 6 -0.000786037 0.005440952 0.002784564 8 1 -0.000068226 -0.002581228 -0.000754908 9 1 -0.001460264 0.001434408 0.000427441 10 1 0.001447331 0.000674960 -0.001204404 ------------------------------------------------------------------- Cartesian Forces: Max 0.007279713 RMS 0.002525155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010590531 RMS 0.002360679 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 5 4 6 ITU= 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00237 0.00241 0.01535 0.02659 Eigenvalues --- 0.02682 0.03496 0.12209 0.15999 0.16003 Eigenvalues --- 0.16029 0.16071 0.16238 0.21086 0.22022 Eigenvalues --- 0.27146 0.34147 0.37144 0.37225 0.37230 Eigenvalues --- 0.38357 0.54476 0.59577 0.64457 RFO step: Lambda=-1.27321777D-03 EMin= 2.31590892D-03 Quartic linear search produced a step of -0.00589. Iteration 1 RMS(Cart)= 0.04067740 RMS(Int)= 0.01193120 Iteration 2 RMS(Cart)= 0.00729497 RMS(Int)= 0.00458594 Iteration 3 RMS(Cart)= 0.00014950 RMS(Int)= 0.00458350 Iteration 4 RMS(Cart)= 0.00000110 RMS(Int)= 0.00458350 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00458350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04307 -0.00015 -0.00001 0.00054 0.00053 2.04360 R2 2.04353 -0.00019 0.00000 0.00001 0.00000 2.04353 R3 2.51461 0.00600 0.00001 0.00925 0.00926 2.52387 R4 2.07021 0.00037 -0.00002 0.00445 0.00443 2.07464 R5 2.75548 0.01059 0.00000 0.03375 0.03375 2.78923 R6 2.52241 -0.00013 0.00001 -0.00136 -0.00135 2.52106 R7 2.06713 0.00023 -0.00010 0.01798 0.01788 2.08501 R8 2.05221 -0.00226 -0.00001 -0.00557 -0.00557 2.04664 R9 2.04562 -0.00167 -0.00009 0.01190 0.01182 2.05743 A1 1.97920 -0.00050 0.00005 -0.01199 -0.01195 1.96725 A2 2.14443 0.00065 -0.00003 0.00934 0.00931 2.15374 A3 2.15953 -0.00015 -0.00002 0.00263 0.00260 2.16214 A4 2.11349 -0.00103 -0.00001 -0.00339 -0.00341 2.11008 A5 2.18360 -0.00028 -0.00001 -0.00077 -0.00080 2.18280 A6 1.98607 0.00132 0.00002 0.00410 0.00411 1.99017 A7 2.16764 0.00177 -0.00004 0.01026 0.00766 2.17531 A8 1.98728 0.00124 0.00003 0.00617 0.00358 1.99085 A9 2.12826 -0.00301 -0.00001 -0.01604 -0.01854 2.10972 A10 2.13122 0.00203 -0.00005 0.02569 0.01098 2.14220 A11 2.17382 -0.00181 -0.00001 -0.00760 -0.02227 2.15156 A12 1.97735 -0.00017 0.00006 -0.00605 -0.02119 1.95615 D1 0.00661 -0.00003 0.00000 -0.00071 -0.00072 0.00590 D2 3.13837 -0.00013 0.00002 -0.00971 -0.00968 3.12868 D3 -3.12721 0.00006 0.00000 0.00433 0.00432 -3.12289 D4 0.00454 -0.00004 0.00001 -0.00466 -0.00465 -0.00010 D5 0.51644 0.00046 -0.00033 0.14030 0.14035 0.65679 D6 -2.62187 0.00012 0.00023 0.00806 0.00793 -2.61394 D7 -2.63436 0.00035 -0.00032 0.13184 0.13189 -2.50247 D8 0.51052 0.00001 0.00024 -0.00039 -0.00053 0.50999 D9 3.11725 0.00068 0.00042 0.13404 0.13327 -3.03266 D10 0.02153 -0.00082 0.00012 -0.21110 -0.20880 -0.18728 D11 -0.02788 0.00105 -0.00019 0.27660 0.27424 0.24636 D12 -3.12361 -0.00045 -0.00048 -0.06854 -0.06783 3.09175 Item Value Threshold Converged? Maximum Force 0.010591 0.000450 NO RMS Force 0.002361 0.000300 NO Maximum Displacement 0.163058 0.001800 NO RMS Displacement 0.043735 0.001200 NO Predicted change in Energy=-7.539607D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.999094 -0.800726 -0.295226 2 1 0 -3.420769 -1.714486 -0.286861 3 1 0 -5.027712 -0.960228 -0.588332 4 6 0 -3.488968 0.395055 0.010788 5 1 0 -2.431617 0.503312 0.285677 6 6 0 -4.239386 1.665972 -0.003591 7 6 0 -5.509450 1.801012 0.381757 8 1 0 -6.061158 2.725903 0.267051 9 1 0 -3.623694 2.549349 -0.244283 10 1 0 -6.165076 0.955919 0.585091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081428 0.000000 3 H 1.081391 1.800571 0.000000 4 C 1.335577 2.131527 2.136228 0.000000 5 H 2.120130 2.494965 3.105729 1.097850 0.000000 6 C 2.495474 3.489680 2.803624 1.475996 2.168751 7 C 3.083589 4.143472 2.966073 2.489313 3.341603 8 H 4.123758 5.195722 3.922660 3.480615 4.256034 9 H 3.371427 4.268873 3.795625 2.173521 2.426555 10 H 2.924421 3.927160 2.518361 2.793912 3.772693 6 7 8 9 10 6 C 0.000000 7 C 1.334088 0.000000 8 H 2.124983 1.083035 0.000000 9 H 1.103342 2.123207 2.496770 0.000000 10 H 2.135182 1.088748 1.801331 3.112153 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.539200 -0.485781 -0.078970 2 1 0 2.605130 -0.448302 0.099569 3 1 0 1.209770 -1.450832 -0.438913 4 6 0 0.724582 0.555078 0.112799 5 1 0 1.114887 1.519243 0.463974 6 6 0 -0.730717 0.549545 -0.133446 7 6 0 -1.538165 -0.482534 0.116822 8 1 0 -2.583641 -0.490254 -0.165817 9 1 0 -1.140365 1.529701 -0.431516 10 1 0 -1.175172 -1.477408 0.369472 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2717552 5.6213528 4.5562917 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 70.5053491272 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Butadiene\hnt14_optminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000606 0.000780 -0.001620 Ang= 0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.488785697075E-01 A.U. after 13 cycles NFock= 12 Conv=0.23D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000183036 0.002349070 -0.000083538 2 1 0.000122616 0.000908550 0.000320908 3 1 0.000193664 0.000735178 0.000350652 4 6 -0.001253170 0.001425640 -0.001246752 5 1 -0.001954096 -0.000271875 -0.000203751 6 6 0.007444469 0.000540292 0.010989303 7 6 -0.007932139 -0.005601940 -0.021876266 8 1 0.002458726 0.001015584 0.007696524 9 1 -0.003248185 -0.004078450 -0.001837045 10 1 0.003985080 0.002977953 0.005889967 ------------------------------------------------------------------- Cartesian Forces: Max 0.021876266 RMS 0.005543632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007911185 RMS 0.002884973 Search for a local minimum. Step number 7 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 5 4 7 6 DE= 2.05D-03 DEPred=-7.54D-04 R=-2.72D+00 Trust test=-2.72D+00 RLast= 4.27D-01 DXMaxT set to 2.12D-01 ITU= -1 0 -1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.81013. Iteration 1 RMS(Cart)= 0.03352996 RMS(Int)= 0.00434329 Iteration 2 RMS(Cart)= 0.00380611 RMS(Int)= 0.00069760 Iteration 3 RMS(Cart)= 0.00002837 RMS(Int)= 0.00069716 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00069716 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04360 -0.00070 -0.00043 0.00000 -0.00043 2.04317 R2 2.04353 -0.00039 0.00000 0.00000 0.00000 2.04353 R3 2.52387 -0.00390 -0.00750 0.00000 -0.00750 2.51637 R4 2.07464 -0.00196 -0.00359 0.00000 -0.00359 2.07105 R5 2.78923 -0.00582 -0.02734 0.00000 -0.02734 2.76189 R6 2.52106 -0.00114 0.00110 0.00000 0.00110 2.52216 R7 2.08501 -0.00468 -0.01449 0.00000 -0.01449 2.07053 R8 2.04664 -0.00120 0.00451 0.00000 0.00451 2.05115 R9 2.05743 -0.00361 -0.00958 0.00000 -0.00958 2.04786 A1 1.96725 0.00094 0.00968 0.00000 0.00968 1.97693 A2 2.15374 -0.00041 -0.00754 0.00000 -0.00754 2.14620 A3 2.16214 -0.00053 -0.00211 0.00000 -0.00211 2.16003 A4 2.11008 0.00098 0.00276 0.00000 0.00276 2.11284 A5 2.18280 -0.00204 0.00065 0.00000 0.00065 2.18345 A6 1.99017 0.00106 -0.00333 0.00000 -0.00333 1.98685 A7 2.17531 -0.00082 -0.00621 0.00000 -0.00581 2.16949 A8 1.99085 0.00037 -0.00290 0.00000 -0.00250 1.98835 A9 2.10972 0.00067 0.01502 0.00000 0.01541 2.12513 A10 2.14220 0.00184 -0.00889 0.00000 -0.00662 2.13558 A11 2.15156 0.00076 0.01804 0.00000 0.02031 2.17187 A12 1.95615 0.00030 0.01717 0.00000 0.01945 1.97560 D1 0.00590 0.00005 0.00058 0.00000 0.00058 0.00648 D2 3.12868 0.00019 0.00785 0.00000 0.00784 3.13653 D3 -3.12289 -0.00022 -0.00350 0.00000 -0.00350 -3.12639 D4 -0.00010 -0.00008 0.00376 0.00000 0.00376 0.00366 D5 0.65679 -0.00094 -0.11370 0.00000 -0.11377 0.54302 D6 -2.61394 0.00104 -0.00642 0.00000 -0.00636 -2.62030 D7 -2.50247 -0.00081 -0.10684 0.00000 -0.10691 -2.60938 D8 0.50999 0.00118 0.00043 0.00000 0.00050 0.51049 D9 -3.03266 -0.00583 -0.10796 0.00000 -0.10801 -3.14068 D10 -0.18728 0.00686 0.16916 0.00000 0.16908 -0.01820 D11 0.24636 -0.00791 -0.22217 0.00000 -0.22209 0.02427 D12 3.09175 0.00478 0.05495 0.00000 0.05500 -3.13644 Item Value Threshold Converged? Maximum Force 0.007911 0.000450 NO RMS Force 0.002885 0.000300 NO Maximum Displacement 0.131676 0.001800 NO RMS Displacement 0.035293 0.001200 NO Predicted change in Energy=-1.061998D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.005777 -0.788246 -0.285816 2 1 0 -3.424145 -1.699668 -0.283088 3 1 0 -5.040850 -0.942804 -0.558103 4 6 0 -3.488003 0.402659 0.008858 5 1 0 -2.428037 0.510452 0.265686 6 6 0 -4.228092 1.662939 0.013783 7 6 0 -5.524349 1.772842 0.312077 8 1 0 -6.043310 2.726138 0.305052 9 1 0 -3.616693 2.538216 -0.232364 10 1 0 -6.167667 0.938554 0.565984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081199 0.000000 3 H 1.081389 1.806158 0.000000 4 C 1.331607 2.123461 2.131442 0.000000 5 H 2.116609 2.485561 3.101188 1.095951 0.000000 6 C 2.479414 3.470099 2.788821 1.461527 2.152180 7 C 3.036891 4.101634 2.892355 2.473064 3.344088 8 H 4.105066 5.176262 3.900141 3.466393 4.240402 9 H 3.349566 4.242559 3.775159 2.152987 2.402662 10 H 2.895025 3.899750 2.464304 2.788937 3.776014 6 7 8 9 10 6 C 0.000000 7 C 1.334668 0.000000 8 H 2.123734 1.085424 0.000000 9 H 1.095676 2.126350 2.492508 0.000000 10 H 2.142805 1.083681 1.810803 3.115084 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.518126 -0.493069 -0.074571 2 1 0 2.586509 -0.456108 0.087248 3 1 0 1.168807 -1.462970 -0.401177 4 6 0 0.721382 0.558836 0.103954 5 1 0 1.125326 1.526362 0.423066 6 6 0 -0.724917 0.562977 -0.106432 7 6 0 -1.514913 -0.496800 0.078280 8 1 0 -2.586770 -0.458506 -0.088456 9 1 0 -1.126146 1.534497 -0.415739 10 1 0 -1.165794 -1.474938 0.387677 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0593920 5.7676206 4.6175583 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 70.7043152270 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 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Butadiene\hnt14_optminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000031 0.000132 -0.000234 Ang= 0.03 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000579 -0.000649 0.001385 Ang= -0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.467108144404E-01 A.U. after 9 cycles NFock= 8 Conv=0.85D-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 -0.001110646 -0.003810230 -0.001068440 2 1 -0.000397032 0.000050048 -0.000133139 3 1 0.000214971 0.000031054 0.000085356 4 6 0.005561714 -0.001283368 0.001263100 5 1 -0.000006460 -0.000940738 0.000061897 6 6 -0.003075381 0.003080365 0.000806518 7 6 -0.001968967 0.003473417 -0.001996300 8 1 0.000536966 -0.002140159 0.000900957 9 1 -0.001815553 0.000332164 0.000009042 10 1 0.002060390 0.001207447 0.000071011 ------------------------------------------------------------------- Cartesian Forces: Max 0.005561714 RMS 0.001884217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007291262 RMS 0.001721513 Search for a local minimum. Step number 8 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 5 4 7 6 8 ITU= 0 -1 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00220 0.00237 0.01509 0.01895 0.02680 Eigenvalues --- 0.02697 0.04591 0.11174 0.15294 0.16001 Eigenvalues --- 0.16004 0.16056 0.16106 0.21023 0.21871 Eigenvalues --- 0.26049 0.33432 0.36913 0.37224 0.37231 Eigenvalues --- 0.38371 0.53572 0.59515 0.66303 RFO step: Lambda=-7.63138758D-04 EMin= 2.19795704D-03 Quartic linear search produced a step of 0.00034. Iteration 1 RMS(Cart)= 0.06613614 RMS(Int)= 0.00219898 Iteration 2 RMS(Cart)= 0.00241307 RMS(Int)= 0.00027235 Iteration 3 RMS(Cart)= 0.00000284 RMS(Int)= 0.00027234 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04317 -0.00026 0.00000 -0.00036 -0.00036 2.04281 R2 2.04353 -0.00023 0.00000 -0.00063 -0.00063 2.04290 R3 2.51637 0.00408 0.00000 0.01358 0.01358 2.52995 R4 2.07105 -0.00008 0.00000 0.00254 0.00254 2.07358 R5 2.76189 0.00729 0.00000 0.04626 0.04626 2.80814 R6 2.52216 -0.00063 0.00000 -0.00611 -0.00611 2.51605 R7 2.07053 -0.00075 0.00000 0.00956 0.00956 2.08009 R8 2.05115 -0.00214 0.00000 -0.00958 -0.00958 2.04157 R9 2.04786 -0.00214 0.00000 0.00340 0.00340 2.05126 A1 1.97693 -0.00022 0.00000 -0.00928 -0.00928 1.96765 A2 2.14620 0.00045 0.00000 0.00892 0.00892 2.15512 A3 2.16003 -0.00023 0.00000 0.00033 0.00033 2.16036 A4 2.11284 -0.00063 0.00000 -0.00617 -0.00618 2.10666 A5 2.18345 -0.00065 0.00000 -0.00368 -0.00369 2.17975 A6 1.98685 0.00128 0.00000 0.00977 0.00975 1.99660 A7 2.16949 0.00120 0.00000 0.01065 0.01024 2.17973 A8 1.98835 0.00111 0.00000 0.01336 0.01294 2.00129 A9 2.12513 -0.00231 0.00000 -0.02299 -0.02340 2.10174 A10 2.13558 0.00162 0.00000 0.02391 0.02324 2.15882 A11 2.17187 -0.00164 0.00000 -0.01753 -0.01820 2.15367 A12 1.97560 0.00004 0.00000 -0.00532 -0.00599 1.96961 D1 0.00648 -0.00001 0.00000 0.00042 0.00041 0.00688 D2 3.13653 -0.00007 0.00000 -0.00927 -0.00925 3.12728 D3 -3.12639 0.00000 0.00000 0.00434 0.00432 -3.12207 D4 0.00366 -0.00005 0.00000 -0.00535 -0.00533 -0.00167 D5 0.54302 0.00020 0.00001 0.08359 0.08334 0.62637 D6 -2.62030 0.00028 0.00000 0.13606 0.13635 -2.48394 D7 -2.60938 0.00013 0.00001 0.07443 0.07414 -2.53524 D8 0.51049 0.00022 0.00000 0.12689 0.12715 0.63763 D9 -3.14068 -0.00054 0.00001 0.00368 0.00344 -3.13724 D10 -0.01820 0.00065 -0.00001 0.07652 0.07623 0.05803 D11 0.02427 -0.00068 0.00002 -0.05319 -0.05289 -0.02862 D12 -3.13644 0.00051 0.00000 0.01965 0.01990 -3.11653 Item Value Threshold Converged? Maximum Force 0.007291 0.000450 NO RMS Force 0.001722 0.000300 NO Maximum Displacement 0.192902 0.001800 NO RMS Displacement 0.066297 0.001200 NO Predicted change in Energy=-4.079560D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.990027 -0.803388 -0.310366 2 1 0 -3.416784 -1.719801 -0.297667 3 1 0 -5.007991 -0.951859 -0.642606 4 6 0 -3.486153 0.387761 0.035524 5 1 0 -2.438841 0.483518 0.348611 6 6 0 -4.239652 1.668367 0.013174 7 6 0 -5.528898 1.798848 0.319018 8 1 0 -6.058856 2.739911 0.292470 9 1 0 -3.653433 2.540621 -0.314151 10 1 0 -6.146288 0.977103 0.668063 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081009 0.000000 3 H 1.081054 1.800182 0.000000 4 C 1.338792 2.134864 2.137858 0.000000 5 H 2.120508 2.495728 3.105374 1.097294 0.000000 6 C 2.505308 3.500488 2.808199 1.486006 2.181583 7 C 3.088022 4.149965 2.960144 2.498868 3.358484 8 H 4.147100 5.217072 3.950678 3.495345 4.266025 9 H 3.360909 4.267021 3.760336 2.187479 2.479145 10 H 2.962589 3.956781 2.595085 2.797097 3.753776 6 7 8 9 10 6 C 0.000000 7 C 1.331436 0.000000 8 H 2.129722 1.080352 0.000000 9 H 1.100736 2.113883 2.488728 0.000000 10 H 2.131194 1.085481 1.804497 3.102203 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.543522 -0.487057 -0.088509 2 1 0 2.609997 -0.457211 0.085621 3 1 0 1.208299 -1.443164 -0.465556 4 6 0 0.730519 0.554448 0.127492 5 1 0 1.128244 1.508943 0.494653 6 6 0 -0.735204 0.553688 -0.117191 7 6 0 -1.539848 -0.488436 0.080918 8 1 0 -2.603494 -0.468619 -0.107300 9 1 0 -1.134431 1.497745 -0.518431 10 1 0 -1.202547 -1.433547 0.494755 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2748313 5.5736712 4.5380411 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 70.4312779240 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Butadiene\hnt14_optminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001417 0.000654 -0.000289 Ang= 0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.469517320552E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-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 0.001399283 0.007136440 0.001302564 2 1 0.000311925 0.001099871 0.000313795 3 1 0.000045749 0.000793512 0.000406094 4 6 -0.005596336 0.003206325 -0.000585299 5 1 -0.002509529 0.000667282 -0.000217456 6 6 0.007519580 -0.007298745 -0.005500185 7 6 -0.002218481 -0.002682943 0.005324674 8 1 0.000456265 -0.000097668 -0.000746187 9 1 -0.000201505 -0.003905308 0.001599824 10 1 0.000793048 0.001081234 -0.001897823 ------------------------------------------------------------------- Cartesian Forces: Max 0.007519580 RMS 0.003214983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014320840 RMS 0.003247248 Search for a local minimum. Step number 9 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 5 4 7 6 9 8 DE= 2.41D-04 DEPred=-4.08D-04 R=-5.91D-01 Trust test=-5.91D-01 RLast= 2.47D-01 DXMaxT set to 1.06D-01 ITU= -1 0 -1 0 -1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.62430. Iteration 1 RMS(Cart)= 0.04144681 RMS(Int)= 0.00084568 Iteration 2 RMS(Cart)= 0.00093244 RMS(Int)= 0.00006367 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00006367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04281 -0.00076 0.00022 0.00000 0.00022 2.04304 R2 2.04290 -0.00028 0.00040 0.00000 0.00040 2.04329 R3 2.52995 -0.00922 -0.00848 0.00000 -0.00848 2.52147 R4 2.07358 -0.00240 -0.00158 0.00000 -0.00158 2.07200 R5 2.80814 -0.01432 -0.02888 0.00000 -0.02888 2.77927 R6 2.51605 0.00139 0.00381 0.00000 0.00381 2.51986 R7 2.08009 -0.00368 -0.00597 0.00000 -0.00597 2.07412 R8 2.04157 -0.00029 0.00598 0.00000 0.00598 2.04755 R9 2.05126 -0.00188 -0.00212 0.00000 -0.00212 2.04914 A1 1.96765 0.00117 0.00579 0.00000 0.00579 1.97345 A2 2.15512 -0.00068 -0.00557 0.00000 -0.00557 2.14955 A3 2.16036 -0.00049 -0.00020 0.00000 -0.00020 2.16015 A4 2.10666 0.00223 0.00386 0.00000 0.00386 2.11052 A5 2.17975 -0.00248 0.00230 0.00000 0.00231 2.18206 A6 1.99660 0.00026 -0.00609 0.00000 -0.00609 1.99051 A7 2.17973 -0.00176 -0.00639 0.00000 -0.00630 2.17344 A8 2.00129 -0.00112 -0.00808 0.00000 -0.00798 1.99331 A9 2.10174 0.00291 0.01461 0.00000 0.01470 2.11644 A10 2.15882 -0.00068 -0.01451 0.00000 -0.01435 2.14447 A11 2.15367 0.00030 0.01136 0.00000 0.01152 2.16519 A12 1.96961 0.00045 0.00374 0.00000 0.00389 1.97350 D1 0.00688 -0.00006 -0.00025 0.00000 -0.00025 0.00664 D2 3.12728 0.00012 0.00578 0.00000 0.00577 3.13305 D3 -3.12207 -0.00030 -0.00270 0.00000 -0.00270 -3.12476 D4 -0.00167 -0.00012 0.00333 0.00000 0.00333 0.00165 D5 0.62637 0.00049 -0.05203 0.00000 -0.05197 0.57440 D6 -2.48394 -0.00058 -0.08513 0.00000 -0.08520 -2.56914 D7 -2.53524 0.00068 -0.04628 0.00000 -0.04621 -2.58146 D8 0.63763 -0.00039 -0.07938 0.00000 -0.07944 0.55819 D9 -3.13724 -0.00001 -0.00214 0.00000 -0.00208 -3.13933 D10 0.05803 -0.00168 -0.04759 0.00000 -0.04753 0.01050 D11 -0.02862 0.00104 0.03302 0.00000 0.03296 0.00434 D12 -3.11653 -0.00063 -0.01243 0.00000 -0.01249 -3.12902 Item Value Threshold Converged? Maximum Force 0.014321 0.000450 NO RMS Force 0.003247 0.000300 NO Maximum Displacement 0.120038 0.001800 NO RMS Displacement 0.041436 0.001200 NO Predicted change in Energy=-1.336608D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.000064 -0.793953 -0.295073 2 1 0 -3.421635 -1.707305 -0.288381 3 1 0 -5.029096 -0.946272 -0.590068 4 6 0 -3.487078 0.397127 0.018853 5 1 0 -2.431528 0.500431 0.296982 6 6 0 -4.232313 1.665048 0.013528 7 6 0 -5.525964 1.782676 0.314742 8 1 0 -6.049239 2.731350 0.300155 9 1 0 -3.630066 2.539915 -0.263208 10 1 0 -6.159941 0.952062 0.604541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081128 0.000000 3 H 1.081264 1.803918 0.000000 4 C 1.334307 2.127747 2.133852 0.000000 5 H 2.118080 2.489389 3.102768 1.096455 0.000000 6 C 2.489148 3.481539 2.796102 1.470724 2.163217 7 C 3.056020 4.119699 2.917656 2.482811 3.349627 8 H 4.120822 5.191564 3.918940 3.477413 4.250276 9 H 3.354488 4.252406 3.770626 2.165998 2.431009 10 H 2.919408 3.920187 2.511886 2.791985 3.768239 6 7 8 9 10 6 C 0.000000 7 C 1.333454 0.000000 8 H 2.126117 1.083518 0.000000 9 H 1.097577 2.121760 2.491269 0.000000 10 H 2.138550 1.084357 1.808527 3.110391 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.527622 -0.490858 -0.079978 2 1 0 2.595283 -0.456598 0.086642 3 1 0 1.183520 -1.455786 -0.425866 4 6 0 0.724850 0.557356 0.112844 5 1 0 1.126526 1.520156 0.450315 6 6 0 -0.728831 0.559549 -0.110391 7 6 0 -1.524242 -0.493745 0.079325 8 1 0 -2.593073 -0.462588 -0.095723 9 1 0 -1.129911 1.521604 -0.454281 10 1 0 -1.178739 -1.460597 0.428115 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1372081 5.6942185 4.5871857 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 70.6008461676 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 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Butadiene\hnt14_optminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000459 0.000221 -0.000136 Ang= 0.06 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000961 -0.000435 0.000153 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.465681604931E-01 A.U. after 8 cycles NFock= 7 Conv=0.95D-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 -0.000130686 0.000383418 -0.000234154 2 1 -0.000126654 0.000451047 0.000018647 3 1 0.000157255 0.000325035 0.000203239 4 6 0.001163940 0.000580980 0.000733243 5 1 -0.000968295 -0.000325708 -0.000019781 6 6 0.001056607 -0.000957580 -0.001566916 7 6 -0.002069970 0.001024565 0.000671130 8 1 0.000539722 -0.001365030 0.000297774 9 1 -0.001241177 -0.001320423 0.000572278 10 1 0.001619256 0.001203694 -0.000675459 ------------------------------------------------------------------- Cartesian Forces: Max 0.002069970 RMS 0.000904432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002049255 RMS 0.000750501 Search for a local minimum. Step number 10 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 5 4 7 6 9 8 10 ITU= 0 -1 0 -1 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00209 0.00254 0.01537 0.02582 0.02683 Eigenvalues --- 0.02805 0.04789 0.12465 0.15263 0.16003 Eigenvalues --- 0.16015 0.16103 0.16238 0.21272 0.21622 Eigenvalues --- 0.32829 0.36112 0.37195 0.37224 0.37283 Eigenvalues --- 0.41086 0.59474 0.64711 0.67465 RFO step: Lambda=-1.41326266D-04 EMin= 2.08763217D-03 Quartic linear search produced a step of 0.00007. Iteration 1 RMS(Cart)= 0.03649537 RMS(Int)= 0.00059995 Iteration 2 RMS(Cart)= 0.00119094 RMS(Int)= 0.00001030 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00001029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04304 -0.00045 0.00000 -0.00140 -0.00140 2.04163 R2 2.04329 -0.00025 0.00000 -0.00089 -0.00089 2.04240 R3 2.52147 -0.00099 0.00000 -0.00013 -0.00013 2.52134 R4 2.07200 -0.00097 0.00000 -0.00287 -0.00287 2.06913 R5 2.77927 -0.00117 0.00000 0.00093 0.00093 2.78020 R6 2.51986 0.00006 0.00000 0.00099 0.00099 2.52085 R7 2.07412 -0.00188 0.00000 -0.00546 -0.00546 2.06867 R8 2.04755 -0.00146 0.00000 -0.00495 -0.00495 2.04260 R9 2.04914 -0.00205 0.00000 -0.00595 -0.00595 2.04318 A1 1.97345 0.00030 0.00000 0.00212 0.00212 1.97556 A2 2.14955 0.00003 0.00000 0.00044 0.00044 2.14999 A3 2.16015 -0.00033 0.00000 -0.00254 -0.00254 2.15761 A4 2.11052 0.00047 0.00000 0.00111 0.00111 2.11163 A5 2.18206 -0.00137 0.00000 -0.00692 -0.00692 2.17514 A6 1.99051 0.00089 0.00000 0.00582 0.00582 1.99633 A7 2.17344 0.00004 0.00000 0.00012 0.00010 2.17353 A8 1.99331 0.00028 0.00000 0.00407 0.00405 1.99735 A9 2.11644 -0.00031 0.00000 -0.00421 -0.00424 2.11220 A10 2.14447 0.00074 0.00000 0.00556 0.00556 2.15003 A11 2.16519 -0.00095 0.00000 -0.00777 -0.00778 2.15741 A12 1.97350 0.00021 0.00000 0.00223 0.00223 1.97573 D1 0.00664 -0.00003 0.00000 -0.00107 -0.00107 0.00556 D2 3.13305 0.00000 0.00000 0.00032 0.00032 3.13337 D3 -3.12476 -0.00011 0.00000 -0.00360 -0.00360 -3.12836 D4 0.00165 -0.00007 0.00000 -0.00220 -0.00220 -0.00055 D5 0.57440 0.00030 0.00000 0.07894 0.07896 0.65335 D6 -2.56914 -0.00003 0.00000 0.06603 0.06602 -2.50312 D7 -2.58146 0.00033 0.00000 0.08023 0.08025 -2.50121 D8 0.55819 0.00000 0.00000 0.06732 0.06731 0.62550 D9 -3.13933 -0.00036 0.00000 -0.05438 -0.05437 3.08949 D10 0.01050 -0.00024 0.00000 -0.05676 -0.05675 -0.04625 D11 0.00434 -0.00001 0.00000 -0.04062 -0.04063 -0.03629 D12 -3.12902 0.00011 0.00000 -0.04300 -0.04301 3.11115 Item Value Threshold Converged? Maximum Force 0.002049 0.000450 NO RMS Force 0.000751 0.000300 NO Maximum Displacement 0.114616 0.001800 NO RMS Displacement 0.036515 0.001200 NO Predicted change in Energy=-7.289277D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.994053 -0.794135 -0.304515 2 1 0 -3.420007 -1.708962 -0.276295 3 1 0 -5.012293 -0.940649 -0.635925 4 6 0 -3.489585 0.395160 0.029064 5 1 0 -2.446934 0.495921 0.347832 6 6 0 -4.238639 1.660896 -0.007098 7 6 0 -5.523782 1.788894 0.326841 8 1 0 -6.040754 2.738090 0.336983 9 1 0 -3.649094 2.527179 -0.323860 10 1 0 -6.151781 0.958687 0.619042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080385 0.000000 3 H 1.080792 1.804166 0.000000 4 C 1.334236 2.127302 2.131956 0.000000 5 H 2.117399 2.489560 3.100416 1.094937 0.000000 6 C 2.485047 3.478299 2.786037 1.471217 2.166414 7 C 3.067689 4.126091 2.939207 2.483771 3.337545 8 H 4.132448 5.198143 3.941751 3.477442 4.235916 9 H 3.339237 4.242597 3.739188 2.166911 2.454052 10 H 2.929357 3.921806 2.545751 2.784407 3.743474 6 7 8 9 10 6 C 0.000000 7 C 1.333975 0.000000 8 H 2.127524 1.080897 0.000000 9 H 1.094691 2.117293 2.490228 0.000000 10 H 2.131962 1.081207 1.805038 3.100431 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.532025 -0.486057 -0.086064 2 1 0 2.595244 -0.457002 0.103546 3 1 0 1.194106 -1.437963 -0.470511 4 6 0 0.723586 0.553826 0.126669 5 1 0 1.114622 1.503455 0.506384 6 6 0 -0.725164 0.552536 -0.129457 7 6 0 -1.530701 -0.488211 0.088361 8 1 0 -2.600209 -0.450568 -0.063539 9 1 0 -1.118428 1.500071 -0.511384 10 1 0 -1.183810 -1.450559 0.438449 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3054018 5.6549617 4.5928752 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 70.6082419493 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Butadiene\hnt14_optminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000040 0.000490 0.000128 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.465609602958E-01 A.U. after 12 cycles NFock= 11 Conv=0.78D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030690 0.000522810 0.000049815 2 1 -0.000024010 0.000101610 0.000016455 3 1 -0.000068823 0.000112309 -0.000023442 4 6 -0.000376527 0.000090888 -0.000802502 5 1 -0.000531362 0.000280130 0.000062613 6 6 0.000473516 -0.000369817 -0.000061546 7 6 -0.000137668 -0.000182314 -0.000145715 8 1 -0.000047339 -0.000425112 -0.000894079 9 1 0.000258290 -0.000322084 0.000817748 10 1 0.000423232 0.000191579 0.000980654 ------------------------------------------------------------------- Cartesian Forces: Max 0.000980654 RMS 0.000404220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001464045 RMS 0.000472081 Search for a local minimum. Step number 11 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 5 4 7 6 9 8 10 11 DE= -7.20D-06 DEPred=-7.29D-05 R= 9.88D-02 Trust test= 9.88D-02 RLast= 1.78D-01 DXMaxT set to 5.30D-02 ITU= -1 0 -1 0 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00095 0.01448 0.01533 0.02568 0.02689 Eigenvalues --- 0.02790 0.04701 0.12215 0.14370 0.16004 Eigenvalues --- 0.16014 0.16158 0.16352 0.20760 0.21452 Eigenvalues --- 0.31824 0.35787 0.36990 0.37234 0.37243 Eigenvalues --- 0.40527 0.59368 0.64150 0.68008 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-3.37546827D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.52494 0.47506 Iteration 1 RMS(Cart)= 0.10915813 RMS(Int)= 0.00589568 Iteration 2 RMS(Cart)= 0.00749098 RMS(Int)= 0.00004357 Iteration 3 RMS(Cart)= 0.00002260 RMS(Int)= 0.00004147 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04163 -0.00010 0.00067 -0.00322 -0.00256 2.03908 R2 2.04240 0.00006 0.00042 -0.00182 -0.00139 2.04101 R3 2.52134 -0.00064 0.00006 -0.00288 -0.00282 2.51852 R4 2.06913 -0.00046 0.00136 -0.00642 -0.00506 2.06407 R5 2.78020 -0.00146 -0.00044 -0.00435 -0.00479 2.77541 R6 2.52085 -0.00028 -0.00047 0.00320 0.00274 2.52358 R7 2.06867 -0.00035 0.00259 -0.00515 -0.00256 2.06610 R8 2.04260 -0.00036 0.00235 -0.01198 -0.00963 2.03297 R9 2.04318 -0.00013 0.00283 -0.00726 -0.00444 2.03875 A1 1.97556 0.00011 -0.00101 0.00200 0.00099 1.97655 A2 2.14999 0.00003 -0.00021 0.00317 0.00295 2.15294 A3 2.15761 -0.00014 0.00121 -0.00513 -0.00392 2.15369 A4 2.11163 0.00060 -0.00053 0.00597 0.00544 2.11707 A5 2.17514 -0.00048 0.00329 -0.01757 -0.01429 2.16086 A6 1.99633 -0.00012 -0.00276 0.01166 0.00889 2.00523 A7 2.17353 -0.00051 -0.00005 0.00229 0.00211 2.17565 A8 1.99735 -0.00005 -0.00192 0.00510 0.00305 2.00040 A9 2.11220 0.00057 0.00201 -0.00786 -0.00598 2.10623 A10 2.15003 0.00002 -0.00264 0.01789 0.01523 2.16526 A11 2.15741 -0.00010 0.00369 -0.01830 -0.01461 2.14280 A12 1.97573 0.00008 -0.00106 0.00038 -0.00069 1.97504 D1 0.00556 -0.00002 0.00051 -0.00400 -0.00349 0.00207 D2 3.13337 0.00003 -0.00015 0.00180 0.00165 3.13502 D3 -3.12836 -0.00001 0.00171 -0.01026 -0.00855 -3.13691 D4 -0.00055 0.00004 0.00105 -0.00446 -0.00341 -0.00397 D5 0.65335 0.00006 -0.03751 0.23118 0.19371 0.84706 D6 -2.50312 0.00011 -0.03136 0.19415 0.16276 -2.34036 D7 -2.50121 0.00012 -0.03812 0.23662 0.19853 -2.30268 D8 0.62550 0.00016 -0.03197 0.19959 0.16759 0.79309 D9 3.08949 0.00081 0.02583 0.01994 0.04580 3.13529 D10 -0.04625 0.00094 0.02696 0.02763 0.05462 0.00838 D11 -0.03629 0.00077 0.01930 0.05917 0.07844 0.04214 D12 3.11115 0.00089 0.02043 0.06686 0.08726 -3.08477 Item Value Threshold Converged? Maximum Force 0.001464 0.000450 NO RMS Force 0.000472 0.000300 NO Maximum Displacement 0.350523 0.001800 NO RMS Displacement 0.109540 0.001200 NO Predicted change in Energy=-1.644660D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.976556 -0.792847 -0.349232 2 1 0 -3.416031 -1.712319 -0.280720 3 1 0 -4.957879 -0.922972 -0.781196 4 6 0 -3.503797 0.385480 0.056045 5 1 0 -2.503438 0.478530 0.484594 6 6 0 -4.254751 1.644016 -0.039796 7 6 0 -5.517940 1.807026 0.361624 8 1 0 -6.057272 2.735261 0.291953 9 1 0 -3.682058 2.487008 -0.435734 10 1 0 -6.097201 1.011899 0.804531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079032 0.000000 3 H 1.080055 1.803008 0.000000 4 C 1.332744 2.126470 2.127762 0.000000 5 H 2.117013 2.493662 3.096887 1.092259 0.000000 6 C 2.472134 3.467921 2.762877 1.468683 2.168050 7 C 3.104919 4.149267 3.012075 2.484138 3.296550 8 H 4.145846 5.204332 3.967743 3.478125 4.214224 9 H 3.294186 4.210599 3.657188 2.165650 2.504023 10 H 3.014202 3.973387 2.748875 2.770988 3.647187 6 7 8 9 10 6 C 0.000000 7 C 1.335423 0.000000 8 H 2.133062 1.075803 0.000000 9 H 1.093334 2.113910 2.496558 0.000000 10 H 2.122988 1.078859 1.798417 3.089841 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.545738 -0.472996 -0.108223 2 1 0 2.597493 -0.459904 0.132505 3 1 0 1.230605 -1.385428 -0.592658 4 6 0 0.719390 0.536936 0.162689 5 1 0 1.076127 1.446800 0.650457 6 6 0 -0.711671 0.532998 -0.167579 7 6 0 -1.551689 -0.468088 0.107288 8 1 0 -2.600002 -0.458489 -0.134166 9 1 0 -1.074277 1.453755 -0.632449 10 1 0 -1.240556 -1.369832 0.611264 --------------------------------------------------------------------- Rotational constants (GHZ): 21.7956534 5.5291998 4.6137144 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 70.5990774307 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Butadiene\hnt14_optminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000936 0.002403 0.001265 Ang= 0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.465958434365E-01 A.U. after 13 cycles NFock= 12 Conv=0.36D-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 -0.000449733 -0.000733804 0.000046907 2 1 0.000436473 -0.000440085 -0.000147585 3 1 -0.000603756 -0.000117455 -0.000361962 4 6 -0.000744126 -0.000860170 0.000247410 5 1 0.000659241 0.000861244 0.000143066 6 6 -0.001977488 0.004563546 0.002595472 7 6 0.003649659 -0.003551451 -0.000243643 8 1 0.000043355 0.001890098 -0.000247165 9 1 0.000612450 -0.000366601 -0.001845928 10 1 -0.001626073 -0.001245321 -0.000186572 ------------------------------------------------------------------- Cartesian Forces: Max 0.004563546 RMS 0.001564790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002513561 RMS 0.000994484 Search for a local minimum. Step number 12 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 7 9 8 10 11 12 DE= 3.49D-05 DEPred=-1.64D-04 R=-2.12D-01 Trust test=-2.12D-01 RLast= 3.89D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00125 0.01532 0.01914 0.02595 0.02695 Eigenvalues --- 0.02783 0.04851 0.12232 0.15111 0.16010 Eigenvalues --- 0.16014 0.16173 0.16882 0.20205 0.21629 Eigenvalues --- 0.33434 0.35986 0.36780 0.37232 0.37417 Eigenvalues --- 0.39629 0.59604 0.62444 0.68761 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-7.14272565D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.40461 0.33856 0.25683 Iteration 1 RMS(Cart)= 0.05695033 RMS(Int)= 0.00151389 Iteration 2 RMS(Cart)= 0.00197004 RMS(Int)= 0.00000658 Iteration 3 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000652 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000652 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03908 0.00059 0.00188 -0.00003 0.00186 2.04093 R2 2.04101 0.00071 0.00106 0.00045 0.00151 2.04252 R3 2.51852 0.00150 0.00171 0.00024 0.00195 2.52047 R4 2.06407 0.00073 0.00375 -0.00084 0.00291 2.06698 R5 2.77541 0.00074 0.00261 -0.00113 0.00148 2.77689 R6 2.52358 -0.00251 -0.00188 -0.00104 -0.00292 2.52067 R7 2.06610 0.00071 0.00293 -0.00211 0.00082 2.06692 R8 2.03297 0.00163 0.00700 -0.00023 0.00677 2.03975 R9 2.03875 0.00171 0.00417 -0.00135 0.00282 2.04157 A1 1.97655 0.00001 -0.00113 0.00141 0.00027 1.97683 A2 2.15294 -0.00011 -0.00187 -0.00032 -0.00219 2.15075 A3 2.15369 0.00010 0.00299 -0.00110 0.00189 2.15558 A4 2.11707 0.00054 -0.00353 0.00308 -0.00045 2.11662 A5 2.16086 0.00052 0.01028 -0.00256 0.00772 2.16857 A6 2.00523 -0.00106 -0.00679 -0.00054 -0.00734 1.99789 A7 2.17565 -0.00169 -0.00128 -0.00339 -0.00469 2.17096 A8 2.00040 -0.00010 -0.00285 -0.00039 -0.00325 1.99715 A9 2.10623 0.00183 0.00465 0.00410 0.00874 2.11496 A10 2.16526 -0.00162 -0.01050 -0.00209 -0.01258 2.15268 A11 2.14280 0.00130 0.01070 0.00039 0.01109 2.15389 A12 1.97504 0.00033 -0.00016 0.00168 0.00152 1.97656 D1 0.00207 -0.00009 0.00235 -0.00144 0.00092 0.00299 D2 3.13502 -0.00030 -0.00106 -0.00548 -0.00655 3.12847 D3 -3.13691 0.00018 0.00602 0.00167 0.00769 -3.12922 D4 -0.00397 -0.00004 0.00260 -0.00237 0.00022 -0.00374 D5 0.84706 -0.00048 -0.13561 0.02828 -0.10732 0.73974 D6 -2.34036 0.00049 -0.11386 0.03636 -0.07752 -2.41788 D7 -2.30268 -0.00067 -0.13881 0.02449 -0.11431 -2.41699 D8 0.79309 0.00029 -0.11707 0.03257 -0.08450 0.70858 D9 3.13529 0.00025 -0.01330 0.00325 -0.01004 3.12525 D10 0.00838 -0.00040 -0.01795 0.00451 -0.01343 -0.00505 D11 0.04214 -0.00071 -0.03626 -0.00516 -0.04143 0.00071 D12 -3.08477 -0.00136 -0.04091 -0.00390 -0.04482 -3.12959 Item Value Threshold Converged? Maximum Force 0.002514 0.000450 NO RMS Force 0.000994 0.000300 NO Maximum Displacement 0.170335 0.001800 NO RMS Displacement 0.056867 0.001200 NO Predicted change in Energy=-1.315323D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.988518 -0.791515 -0.325243 2 1 0 -3.419839 -1.708721 -0.283207 3 1 0 -4.991384 -0.928012 -0.704549 4 6 0 -3.496029 0.391428 0.044971 5 1 0 -2.470850 0.489518 0.413462 6 6 0 -4.243817 1.654841 -0.017709 7 6 0 -5.520308 1.793451 0.343664 8 1 0 -6.049258 2.733526 0.304358 9 1 0 -3.661517 2.507715 -0.378070 10 1 0 -6.125405 0.978850 0.714394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080014 0.000000 3 H 1.080854 1.804658 0.000000 4 C 1.333775 2.127001 2.130444 0.000000 5 H 2.118973 2.493628 3.100392 1.093800 0.000000 6 C 2.478792 3.473180 2.775200 1.469465 2.165017 7 C 3.078289 4.131603 2.963929 2.480442 3.317274 8 H 4.131460 5.195444 3.942570 3.474434 4.225220 9 H 3.315817 4.224422 3.698562 2.164491 2.473324 10 H 2.963330 3.941869 2.633539 2.776115 3.699430 6 7 8 9 10 6 C 0.000000 7 C 1.333879 0.000000 8 H 2.127653 1.079387 0.000000 9 H 1.093768 2.118060 2.493594 0.000000 10 H 2.129158 1.080351 1.803557 3.098654 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.535596 -0.481246 -0.097670 2 1 0 2.595030 -0.458617 0.110940 3 1 0 1.205324 -1.415584 -0.529154 4 6 0 0.720849 0.546592 0.144598 5 1 0 1.096678 1.480529 0.572282 6 6 0 -0.719836 0.545991 -0.144805 7 6 0 -1.536494 -0.480434 0.097587 8 1 0 -2.595780 -0.457214 -0.108446 9 1 0 -1.095621 1.479776 -0.572775 10 1 0 -1.206325 -1.414307 0.528897 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4587403 5.6159090 4.6116285 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 70.6206905688 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Butadiene\hnt14_optminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000557 -0.001497 -0.000733 Ang= -0.20 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.464593001323E-01 A.U. after 12 cycles NFock= 11 Conv=0.92D-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 0.000059982 0.000166525 -0.000050092 2 1 0.000023386 -0.000067155 0.000034011 3 1 -0.000131758 0.000005752 0.000005728 4 6 0.000110255 -0.000777291 -0.000177719 5 1 0.000008845 0.000164958 0.000129100 6 6 -0.000507721 0.001007311 0.000157274 7 6 0.000599894 -0.000480471 0.000145948 8 1 -0.000088686 0.000308968 -0.000184645 9 1 0.000240763 0.000001287 -0.000169937 10 1 -0.000314959 -0.000329883 0.000110333 ------------------------------------------------------------------- Cartesian Forces: Max 0.001007311 RMS 0.000321612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000469556 RMS 0.000194366 Search for a local minimum. Step number 13 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 3 4 7 6 9 8 10 11 12 13 DE= -1.37D-04 DEPred=-1.32D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.06D-01 DXNew= 8.4090D-02 6.1803D-01 Trust test= 1.04D+00 RLast= 2.06D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 -1 0 -1 0 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00123 0.01544 0.02050 0.02571 0.02744 Eigenvalues --- 0.02781 0.04817 0.12250 0.15303 0.15703 Eigenvalues --- 0.16011 0.16044 0.16186 0.19942 0.21197 Eigenvalues --- 0.32344 0.35924 0.37144 0.37207 0.37252 Eigenvalues --- 0.40208 0.59418 0.64804 0.68532 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-2.73817750D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20077 -0.08915 -0.09497 -0.01666 Iteration 1 RMS(Cart)= 0.01187476 RMS(Int)= 0.00006494 Iteration 2 RMS(Cart)= 0.00008128 RMS(Int)= 0.00000510 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04093 0.00007 0.00006 0.00008 0.00014 2.04107 R2 2.04252 0.00012 0.00013 0.00027 0.00040 2.04292 R3 2.52047 -0.00007 0.00007 -0.00049 -0.00042 2.52005 R4 2.06698 0.00007 -0.00003 0.00004 0.00001 2.06699 R5 2.77689 0.00047 -0.00022 0.00183 0.00161 2.77850 R6 2.52067 -0.00022 -0.00026 -0.00047 -0.00073 2.51994 R7 2.06692 0.00019 -0.00021 0.00080 0.00059 2.06751 R8 2.03975 0.00032 0.00020 0.00049 0.00069 2.04044 R9 2.04157 0.00046 -0.00003 0.00114 0.00111 2.04268 A1 1.97683 0.00002 0.00020 -0.00004 0.00016 1.97698 A2 2.15075 0.00002 -0.00010 0.00048 0.00038 2.15113 A3 2.15558 -0.00004 -0.00010 -0.00041 -0.00051 2.15506 A4 2.11662 0.00022 0.00054 0.00169 0.00222 2.11884 A5 2.16857 -0.00007 -0.00016 -0.00116 -0.00132 2.16725 A6 1.99789 -0.00014 -0.00038 -0.00046 -0.00085 1.99704 A7 2.17096 -0.00044 -0.00070 -0.00183 -0.00254 2.16842 A8 1.99715 0.00000 -0.00025 -0.00036 -0.00062 1.99653 A9 2.11496 0.00044 0.00102 0.00219 0.00320 2.11816 A10 2.15268 -0.00021 -0.00073 -0.00014 -0.00088 2.15181 A11 2.15389 0.00016 0.00047 0.00024 0.00070 2.15460 A12 1.97656 0.00005 0.00027 -0.00007 0.00019 1.97676 D1 0.00299 0.00000 -0.00022 -0.00104 -0.00126 0.00173 D2 3.12847 0.00006 -0.00113 0.00393 0.00280 3.13127 D3 -3.12922 -0.00007 0.00053 -0.00507 -0.00454 -3.13376 D4 -0.00374 -0.00001 -0.00037 -0.00010 -0.00048 -0.00422 D5 0.73974 -0.00004 0.00139 0.01878 0.02017 0.75991 D6 -2.41788 0.00005 0.00370 0.01919 0.02289 -2.39499 D7 -2.41699 0.00001 0.00055 0.02346 0.02401 -2.39297 D8 0.70858 0.00010 0.00286 0.02387 0.02673 0.73531 D9 3.12525 0.00016 0.00219 0.00097 0.00316 3.12841 D10 -0.00505 0.00000 0.00246 -0.00225 0.00021 -0.00484 D11 0.00071 0.00007 -0.00024 0.00055 0.00031 0.00101 D12 -3.12959 -0.00009 0.00003 -0.00266 -0.00264 -3.13223 Item Value Threshold Converged? Maximum Force 0.000470 0.000450 NO RMS Force 0.000194 0.000300 YES Maximum Displacement 0.032469 0.001800 NO RMS Displacement 0.011880 0.001200 NO Predicted change in Energy=-4.327396D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.986874 -0.790712 -0.330431 2 1 0 -3.420690 -1.709255 -0.282401 3 1 0 -4.986328 -0.924881 -0.720038 4 6 0 -3.497162 0.390690 0.047507 5 1 0 -2.477352 0.488685 0.430644 6 6 0 -4.244984 1.654784 -0.020789 7 6 0 -5.518658 1.793997 0.348776 8 1 0 -6.049747 2.733000 0.303122 9 1 0 -3.664654 2.503440 -0.394972 10 1 0 -6.120474 0.981335 0.730652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080089 0.000000 3 H 1.081066 1.804991 0.000000 4 C 1.333554 2.127077 2.130133 0.000000 5 H 2.120082 2.495849 3.101161 1.093805 0.000000 6 C 2.478497 3.473422 2.773664 1.470319 2.165202 7 C 3.080326 4.131904 2.969518 2.479210 3.310601 8 H 4.131995 5.195038 3.944339 3.473823 4.220808 9 H 3.310503 4.221255 3.688614 2.165076 2.480033 10 H 2.969562 3.943906 2.650368 2.774404 3.688502 6 7 8 9 10 6 C 0.000000 7 C 1.333493 0.000000 8 H 2.127120 1.079753 0.000000 9 H 1.094081 2.119859 2.495737 0.000000 10 H 2.129709 1.080941 1.804471 3.100788 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.536750 -0.479366 -0.100550 2 1 0 2.594816 -0.459427 0.115533 3 1 0 1.208607 -1.409565 -0.542994 4 6 0 0.720189 0.545138 0.148419 5 1 0 1.090330 1.474416 0.590967 6 6 0 -0.719787 0.544679 -0.148740 7 6 0 -1.537014 -0.479171 0.100410 8 1 0 -2.595173 -0.458478 -0.113456 9 1 0 -1.090337 1.474616 -0.590241 10 1 0 -1.209070 -1.409246 0.542955 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4773662 5.6065812 4.6158932 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 70.6164131756 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Butadiene\hnt14_optminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000090 0.000213 -0.000093 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.464535161194E-01 A.U. after 11 cycles NFock= 10 Conv=0.42D-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 -0.000025893 0.000008262 0.000090040 2 1 0.000031111 -0.000006454 -0.000055147 3 1 -0.000006839 0.000010569 -0.000066905 4 6 -0.000028558 -0.000284693 0.000149403 5 1 0.000013338 0.000085504 -0.000053238 6 6 0.000044324 0.000446172 -0.000166718 7 6 0.000084626 -0.000227740 0.000068701 8 1 -0.000053514 0.000164991 -0.000047665 9 1 0.000020166 -0.000108790 0.000026599 10 1 -0.000078761 -0.000087822 0.000054930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000446172 RMS 0.000127391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000171820 RMS 0.000071790 Search for a local minimum. Step number 14 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 3 4 7 6 9 8 10 11 12 13 14 DE= -5.78D-06 DEPred=-4.33D-06 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 4.80D-02 DXNew= 1.4142D-01 1.4391D-01 Trust test= 1.34D+00 RLast= 4.80D-02 DXMaxT set to 1.41D-01 ITU= 1 1 -1 -1 0 -1 0 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00088 0.01709 0.02049 0.02580 0.02750 Eigenvalues --- 0.03135 0.04867 0.11180 0.14098 0.15336 Eigenvalues --- 0.16013 0.16022 0.16204 0.19353 0.20958 Eigenvalues --- 0.31744 0.35896 0.36801 0.37225 0.37239 Eigenvalues --- 0.40279 0.59030 0.64865 0.69514 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-5.40438299D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14373 0.10316 -0.09285 -0.09570 -0.05834 Iteration 1 RMS(Cart)= 0.01101497 RMS(Int)= 0.00005303 Iteration 2 RMS(Cart)= 0.00007946 RMS(Int)= 0.00000585 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000585 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04107 0.00002 0.00000 0.00003 0.00003 2.04111 R2 2.04292 0.00003 0.00016 0.00004 0.00021 2.04313 R3 2.52005 0.00000 -0.00002 -0.00028 -0.00030 2.51975 R4 2.06699 0.00000 -0.00023 0.00004 -0.00018 2.06681 R5 2.77850 0.00016 -0.00009 0.00100 0.00092 2.77942 R6 2.51994 0.00005 -0.00035 0.00027 -0.00008 2.51986 R7 2.06751 -0.00008 -0.00043 0.00016 -0.00027 2.06724 R8 2.04044 0.00017 0.00000 0.00056 0.00056 2.04100 R9 2.04268 0.00013 -0.00017 0.00053 0.00036 2.04304 A1 1.97698 0.00000 0.00037 -0.00011 0.00025 1.97724 A2 2.15113 0.00000 -0.00001 0.00016 0.00015 2.15128 A3 2.15506 -0.00001 -0.00036 -0.00006 -0.00042 2.15464 A4 2.11884 0.00007 0.00111 0.00046 0.00156 2.12041 A5 2.16725 0.00002 -0.00089 -0.00002 -0.00091 2.16634 A6 1.99704 -0.00009 -0.00022 -0.00047 -0.00070 1.99634 A7 2.16842 -0.00015 -0.00119 -0.00070 -0.00191 2.16651 A8 1.99653 -0.00001 -0.00019 -0.00008 -0.00028 1.99625 A9 2.11816 0.00015 0.00145 0.00076 0.00220 2.12036 A10 2.15181 -0.00007 -0.00056 -0.00011 -0.00067 2.15113 A11 2.15460 0.00005 0.00014 0.00011 0.00024 2.15484 A12 1.97676 0.00002 0.00043 0.00001 0.00044 1.97719 D1 0.00173 -0.00001 -0.00056 0.00056 0.00001 0.00174 D2 3.13127 -0.00009 -0.00094 -0.00294 -0.00389 3.12738 D3 -3.13376 0.00009 -0.00028 0.00323 0.00295 -3.13081 D4 -0.00422 0.00001 -0.00067 -0.00028 -0.00095 -0.00517 D5 0.75991 0.00005 0.01085 0.01067 0.02153 0.78144 D6 -2.39499 0.00005 0.01308 0.00894 0.02200 -2.37299 D7 -2.39297 -0.00002 0.01049 0.00739 0.01789 -2.37508 D8 0.73531 -0.00002 0.01272 0.00565 0.01837 0.75368 D9 3.12841 0.00002 0.00186 -0.00072 0.00115 3.12956 D10 -0.00484 0.00000 0.00182 -0.00152 0.00030 -0.00454 D11 0.00101 0.00002 -0.00047 0.00114 0.00066 0.00167 D12 -3.13223 0.00001 -0.00051 0.00034 -0.00018 -3.13242 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.030095 0.001800 NO RMS Displacement 0.011021 0.001200 NO Predicted change in Energy=-1.689904D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.985302 -0.790860 -0.333801 2 1 0 -3.419359 -1.709469 -0.283817 3 1 0 -4.980510 -0.923245 -0.735017 4 6 0 -3.499387 0.389339 0.052152 5 1 0 -2.483335 0.488105 0.444681 6 6 0 -4.246641 1.653913 -0.023541 7 6 0 -5.517920 1.795462 0.353163 8 1 0 -6.049915 2.733975 0.301414 9 1 0 -3.667777 2.497990 -0.409743 10 1 0 -6.116777 0.985871 0.746578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080108 0.000000 3 H 1.081176 1.805249 0.000000 4 C 1.333395 2.127035 2.129845 0.000000 5 H 2.120776 2.497235 3.101529 1.093707 0.000000 6 C 2.478200 3.473396 2.772455 1.470804 2.165084 7 C 3.083812 4.134519 2.977299 2.478359 3.305490 8 H 4.134077 5.196780 3.948807 3.473419 4.217221 9 H 3.305015 4.216668 3.678848 2.165205 2.484468 10 H 2.977781 3.950017 2.670384 2.772870 3.679784 6 7 8 9 10 6 C 0.000000 7 C 1.333451 0.000000 8 H 2.126953 1.080048 0.000000 9 H 1.093939 2.120991 2.497201 0.000000 10 H 2.129970 1.081130 1.805134 3.101803 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.538399 -0.477765 -0.102516 2 1 0 2.595863 -0.457986 0.116600 3 1 0 1.213205 -1.403536 -0.556540 4 6 0 0.719390 0.542906 0.153213 5 1 0 1.085006 1.469467 0.604880 6 6 0 -0.719230 0.543048 -0.152792 7 6 0 -1.538586 -0.477509 0.102573 8 1 0 -2.595599 -0.457943 -0.118433 9 1 0 -1.084301 1.469254 -0.606188 10 1 0 -1.214014 -1.403338 0.556814 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5178134 5.5934626 4.6181057 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 70.6106620618 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Butadiene\hnt14_optminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000013 0.000273 0.000003 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.464524369458E-01 A.U. after 11 cycles NFock= 10 Conv=0.62D-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 0.000012475 -0.000024433 -0.000073251 2 1 -0.000019815 -0.000013338 0.000036342 3 1 0.000002757 -0.000020326 0.000038423 4 6 0.000029597 0.000062197 -0.000091152 5 1 0.000001967 -0.000007168 0.000049438 6 6 -0.000022486 0.000037840 0.000001336 7 6 0.000064461 0.000005358 -0.000037367 8 1 -0.000024746 0.000029551 0.000014529 9 1 -0.000048165 -0.000070692 0.000054175 10 1 0.000003955 0.000001012 0.000007527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091152 RMS 0.000038730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099158 RMS 0.000032188 Search for a local minimum. Step number 15 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 3 4 7 6 9 8 10 11 12 13 14 15 DE= -1.08D-06 DEPred=-1.69D-06 R= 6.39D-01 TightC=F SS= 1.41D+00 RLast= 4.06D-02 DXNew= 2.3784D-01 1.2173D-01 Trust test= 6.39D-01 RLast= 4.06D-02 DXMaxT set to 1.41D-01 ITU= 1 1 1 -1 -1 0 -1 0 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00090 0.01855 0.02057 0.02590 0.02780 Eigenvalues --- 0.03743 0.04714 0.10929 0.13769 0.15350 Eigenvalues --- 0.16022 0.16027 0.16210 0.19515 0.20945 Eigenvalues --- 0.31656 0.35723 0.36850 0.37238 0.37255 Eigenvalues --- 0.40198 0.58743 0.64936 0.70011 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-8.57724607D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.74036 0.33662 -0.08840 0.00646 0.00496 Iteration 1 RMS(Cart)= 0.00175699 RMS(Int)= 0.00000161 Iteration 2 RMS(Cart)= 0.00000220 RMS(Int)= 0.00000041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04111 0.00000 -0.00001 0.00002 0.00001 2.04112 R2 2.04313 -0.00001 -0.00003 -0.00001 -0.00004 2.04308 R3 2.51975 0.00005 0.00004 0.00008 0.00012 2.51987 R4 2.06681 0.00002 0.00004 0.00002 0.00006 2.06687 R5 2.77942 0.00001 -0.00011 0.00005 -0.00006 2.77936 R6 2.51986 -0.00004 -0.00002 -0.00002 -0.00003 2.51983 R7 2.06724 -0.00010 0.00012 -0.00029 -0.00017 2.06707 R8 2.04100 0.00004 -0.00012 0.00023 0.00010 2.04110 R9 2.04304 0.00000 -0.00002 -0.00004 -0.00005 2.04299 A1 1.97724 -0.00002 -0.00006 -0.00002 -0.00008 1.97715 A2 2.15128 0.00000 0.00000 -0.00004 -0.00004 2.15124 A3 2.15464 0.00002 0.00007 0.00007 0.00014 2.15477 A4 2.12041 -0.00003 -0.00026 0.00002 -0.00023 2.12017 A5 2.16634 0.00005 0.00012 0.00023 0.00035 2.16669 A6 1.99634 -0.00002 0.00016 -0.00025 -0.00009 1.99624 A7 2.16651 0.00005 0.00034 -0.00006 0.00028 2.16679 A8 1.99625 -0.00002 0.00005 -0.00011 -0.00006 1.99619 A9 2.12036 -0.00003 -0.00039 0.00017 -0.00023 2.12013 A10 2.15113 0.00002 0.00018 -0.00015 0.00002 2.15116 A11 2.15484 -0.00001 -0.00006 0.00007 0.00001 2.15485 A12 1.97719 -0.00001 -0.00011 0.00008 -0.00003 1.97716 D1 0.00174 0.00001 -0.00009 0.00010 0.00001 0.00175 D2 3.12738 0.00006 0.00129 0.00029 0.00159 3.12897 D3 -3.13081 -0.00006 -0.00116 -0.00012 -0.00128 -3.13209 D4 -0.00517 -0.00001 0.00022 0.00007 0.00030 -0.00487 D5 0.78144 -0.00002 -0.00377 0.00033 -0.00344 0.77800 D6 -2.37299 -0.00003 -0.00387 -0.00014 -0.00401 -2.37700 D7 -2.37508 0.00003 -0.00248 0.00051 -0.00197 -2.37705 D8 0.75368 0.00001 -0.00258 0.00004 -0.00254 0.75114 D9 3.12956 -0.00002 -0.00017 -0.00039 -0.00055 3.12900 D10 -0.00454 0.00000 -0.00018 -0.00008 -0.00026 -0.00480 D11 0.00167 0.00000 -0.00006 0.00012 0.00006 0.00173 D12 -3.13242 0.00002 -0.00008 0.00042 0.00035 -3.13207 Item Value Threshold Converged? Maximum Force 0.000099 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.004861 0.001800 NO RMS Displacement 0.001757 0.001200 NO Predicted change in Energy=-1.860269D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.985460 -0.790938 -0.333541 2 1 0 -3.419577 -1.709567 -0.283101 3 1 0 -4.981342 -0.923869 -0.732837 4 6 0 -3.499063 0.389604 0.050975 5 1 0 -2.482638 0.488335 0.442638 6 6 0 -4.246452 1.654141 -0.023367 7 6 0 -5.518014 1.795266 0.352479 8 1 0 -6.049778 2.734049 0.302106 9 1 0 -3.667265 2.498920 -0.407288 10 1 0 -6.117334 0.985140 0.744006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080114 0.000000 3 H 1.081152 1.805185 0.000000 4 C 1.333459 2.127074 2.129959 0.000000 5 H 2.120723 2.497064 3.101546 1.093740 0.000000 6 C 2.478454 3.473573 2.773003 1.470771 2.165018 7 C 3.083471 4.134157 2.976512 2.478498 3.306010 8 H 4.134125 5.196744 3.948801 3.473562 4.217519 9 H 3.306032 4.217598 3.680797 2.165066 2.483579 10 H 2.976650 3.948960 2.667557 2.773138 3.680850 6 7 8 9 10 6 C 0.000000 7 C 1.333435 0.000000 8 H 2.126998 1.080104 0.000000 9 H 1.093848 2.120766 2.496976 0.000000 10 H 2.129935 1.081101 1.805137 3.101587 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.538337 -0.477877 -0.102254 2 1 0 2.595738 -0.458119 0.117201 3 1 0 1.212981 -1.404456 -0.554454 4 6 0 0.719464 0.543286 0.152276 5 1 0 1.085420 1.470109 0.603213 6 6 0 -0.719436 0.543246 -0.152249 7 6 0 -1.538345 -0.477864 0.102250 8 1 0 -2.595712 -0.457996 -0.117303 9 1 0 -1.085410 1.470136 -0.603295 10 1 0 -1.213144 -1.404415 0.554499 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5125602 5.5949009 4.6173686 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 70.6106999590 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Butadiene\hnt14_optminPM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000013 -0.000036 -0.000040 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. 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) = 0.464522519962E-01 A.U. after 9 cycles NFock= 8 Conv=0.74D-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 0.000010885 0.000029647 0.000013917 2 1 -0.000002432 -0.000000915 -0.000002989 3 1 0.000009786 -0.000002992 0.000000826 4 6 -0.000025761 -0.000035744 -0.000014618 5 1 0.000009305 0.000001048 0.000001901 6 6 0.000015577 0.000031050 -0.000013748 7 6 0.000024240 0.000013582 -0.000012340 8 1 -0.000011187 0.000005378 0.000003814 9 1 -0.000020572 -0.000030830 0.000016418 10 1 -0.000009840 -0.000010223 0.000006820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035744 RMS 0.000016267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040465 RMS 0.000010863 Search for a local minimum. Step number 16 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 3 4 7 6 9 8 10 11 12 13 14 15 16 DE= -1.85D-07 DEPred=-1.86D-07 R= 9.94D-01 Trust test= 9.94D-01 RLast= 6.59D-03 DXMaxT set to 1.41D-01 ITU= 0 1 1 1 -1 -1 0 -1 0 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00091 0.01883 0.02059 0.02565 0.02778 Eigenvalues --- 0.04377 0.04717 0.10991 0.13924 0.15307 Eigenvalues --- 0.15997 0.16027 0.16216 0.19371 0.20636 Eigenvalues --- 0.31687 0.34650 0.36869 0.37193 0.37242 Eigenvalues --- 0.39703 0.57438 0.65821 0.71208 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-5.89974907D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.11903 -0.08510 -0.05164 0.01782 -0.00013 Iteration 1 RMS(Cart)= 0.00010652 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04112 0.00000 0.00000 0.00000 0.00000 2.04112 R2 2.04308 -0.00001 -0.00001 -0.00002 -0.00003 2.04305 R3 2.51987 -0.00003 0.00001 -0.00008 -0.00006 2.51981 R4 2.06687 0.00001 0.00000 0.00003 0.00003 2.06690 R5 2.77936 0.00001 0.00000 0.00003 0.00003 2.77939 R6 2.51983 0.00000 0.00001 -0.00002 -0.00002 2.51981 R7 2.06707 -0.00004 -0.00004 -0.00005 -0.00009 2.06699 R8 2.04110 0.00001 0.00002 0.00002 0.00004 2.04114 R9 2.04299 0.00002 -0.00001 0.00004 0.00003 2.04301 A1 1.97715 -0.00001 0.00000 -0.00003 -0.00004 1.97712 A2 2.15124 0.00000 -0.00001 0.00001 0.00001 2.15124 A3 2.15477 0.00000 0.00001 0.00002 0.00003 2.15480 A4 2.12017 -0.00001 -0.00001 -0.00003 -0.00004 2.12013 A5 2.16669 0.00001 0.00003 0.00005 0.00009 2.16677 A6 1.99624 -0.00001 -0.00002 -0.00002 -0.00004 1.99620 A7 2.16679 0.00001 0.00001 0.00002 0.00003 2.16682 A8 1.99619 0.00000 -0.00001 -0.00001 -0.00002 1.99617 A9 2.12013 0.00000 -0.00001 0.00000 -0.00001 2.12012 A10 2.15116 0.00001 -0.00001 0.00006 0.00005 2.15121 A11 2.15485 0.00000 0.00000 -0.00001 -0.00001 2.15484 A12 1.97716 -0.00001 0.00001 -0.00005 -0.00004 1.97712 D1 0.00175 0.00000 0.00002 -0.00004 -0.00002 0.00173 D2 3.12897 0.00000 0.00001 -0.00002 -0.00001 3.12896 D3 -3.13209 0.00000 0.00003 0.00002 0.00004 -3.13205 D4 -0.00487 0.00000 0.00001 0.00004 0.00005 -0.00482 D5 0.77800 0.00000 -0.00005 -0.00007 -0.00012 0.77789 D6 -2.37700 0.00000 -0.00015 -0.00005 -0.00020 -2.37720 D7 -2.37705 0.00000 -0.00007 -0.00005 -0.00011 -2.37716 D8 0.75114 0.00000 -0.00016 -0.00003 -0.00019 0.75095 D9 3.12900 0.00000 -0.00008 0.00002 -0.00007 3.12894 D10 -0.00480 0.00000 -0.00003 -0.00001 -0.00004 -0.00484 D11 0.00173 0.00000 0.00002 0.00000 0.00002 0.00175 D12 -3.13207 0.00000 0.00008 -0.00003 0.00005 -3.13202 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000263 0.001800 YES RMS Displacement 0.000107 0.001200 YES Predicted change in Energy=-5.157028D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0801 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0812 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3335 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0937 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4708 -DE/DX = 0.0 ! ! R6 R(6,7) 1.3334 -DE/DX = 0.0 ! ! R7 R(6,9) 1.0938 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0801 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.2825 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.2567 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.4594 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.477 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.1421 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3764 -DE/DX = 0.0 ! ! A7 A(4,6,7) 124.1478 -DE/DX = 0.0 ! ! A8 A(4,6,9) 114.3732 -DE/DX = 0.0 ! ! A9 A(7,6,9) 121.4744 -DE/DX = 0.0 ! ! A10 A(6,7,8) 123.2522 -DE/DX = 0.0 ! ! A11 A(6,7,10) 123.4636 -DE/DX = 0.0 ! ! A12 A(8,7,10) 113.2829 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.1002 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 179.2767 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -179.4556 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -0.279 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 44.5762 -DE/DX = 0.0 ! ! D6 D(1,4,6,9) -136.1919 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -136.1948 -DE/DX = 0.0 ! ! D8 D(5,4,6,9) 43.0371 -DE/DX = 0.0 ! ! D9 D(4,6,7,8) 179.2787 -DE/DX = 0.0 ! ! D10 D(4,6,7,10) -0.2749 -DE/DX = 0.0 ! ! D11 D(9,6,7,8) 0.0991 -DE/DX = 0.0 ! ! D12 D(9,6,7,10) -179.4545 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.985460 -0.790938 -0.333541 2 1 0 -3.419577 -1.709567 -0.283101 3 1 0 -4.981342 -0.923869 -0.732837 4 6 0 -3.499063 0.389604 0.050975 5 1 0 -2.482638 0.488335 0.442638 6 6 0 -4.246452 1.654141 -0.023367 7 6 0 -5.518014 1.795266 0.352479 8 1 0 -6.049778 2.734049 0.302106 9 1 0 -3.667265 2.498920 -0.407288 10 1 0 -6.117334 0.985140 0.744006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080114 0.000000 3 H 1.081152 1.805185 0.000000 4 C 1.333459 2.127074 2.129959 0.000000 5 H 2.120723 2.497064 3.101546 1.093740 0.000000 6 C 2.478454 3.473573 2.773003 1.470771 2.165018 7 C 3.083471 4.134157 2.976512 2.478498 3.306010 8 H 4.134125 5.196744 3.948801 3.473562 4.217519 9 H 3.306032 4.217598 3.680797 2.165066 2.483579 10 H 2.976650 3.948960 2.667557 2.773138 3.680850 6 7 8 9 10 6 C 0.000000 7 C 1.333435 0.000000 8 H 2.126998 1.080104 0.000000 9 H 1.093848 2.120766 2.496976 0.000000 10 H 2.129935 1.081101 1.805137 3.101587 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.538337 -0.477877 -0.102254 2 1 0 2.595738 -0.458119 0.117201 3 1 0 1.212981 -1.404456 -0.554454 4 6 0 0.719464 0.543286 0.152276 5 1 0 1.085420 1.470109 0.603213 6 6 0 -0.719436 0.543246 -0.152249 7 6 0 -1.538345 -0.477864 0.102250 8 1 0 -2.595712 -0.457996 -0.117303 9 1 0 -1.085410 1.470136 -0.603295 10 1 0 -1.213144 -1.404415 0.554499 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5125602 5.5949009 4.6173686 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03430 -0.94200 -0.80281 -0.68311 -0.61423 Alpha occ. eigenvalues -- -0.54481 -0.53671 -0.47185 -0.43499 -0.41332 Alpha occ. eigenvalues -- -0.35900 Alpha virt. eigenvalues -- 0.01943 0.06359 0.15999 0.19574 0.21084 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23590 Alpha virt. eigenvalues -- 0.24263 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03430 -0.94200 -0.80281 -0.68311 -0.61423 1 1 C 1S 0.36780 -0.47756 0.37316 0.22775 0.04133 2 1PX -0.11685 0.02856 0.10602 0.12944 0.34818 3 1PY 0.10338 -0.09707 -0.13105 -0.29622 0.14087 4 1PZ 0.02204 -0.02765 -0.01882 -0.11764 0.09462 5 2 H 1S 0.12215 -0.21093 0.22889 0.17461 0.25331 6 3 H 1S 0.14536 -0.17414 0.22757 0.26515 -0.14754 7 4 C 1S 0.50839 -0.32408 -0.28404 -0.30963 -0.00227 8 1PX -0.05422 -0.22627 0.23245 -0.14602 0.29116 9 1PY -0.08925 0.10312 -0.23133 -0.13398 0.30504 10 1PZ -0.03971 0.01370 -0.01214 -0.12957 0.11789 11 5 H 1S 0.18135 -0.13802 -0.19873 -0.27759 0.26567 12 6 C 1S 0.50839 0.32401 -0.28407 0.30967 -0.00223 13 1PX 0.05421 -0.22632 -0.23242 -0.14594 -0.29119 14 1PY -0.08926 -0.10315 -0.23130 0.13391 0.30503 15 1PZ 0.03971 0.01370 0.01212 -0.12955 -0.11792 16 7 C 1S 0.36783 0.47761 0.37306 -0.22776 0.04130 17 1PX 0.11686 0.02855 -0.10602 0.12953 -0.34814 18 1PY 0.10337 0.09705 -0.13106 0.29624 0.14097 19 1PZ -0.02204 -0.02765 0.01883 -0.11765 -0.09469 20 8 H 1S 0.12217 0.21096 0.22883 -0.17465 0.25329 21 9 H 1S 0.18133 0.13796 -0.19872 0.27753 0.26568 22 10 H 1S 0.14538 0.17418 0.22754 -0.26518 -0.14760 6 7 8 9 10 O O O O O Eigenvalues -- -0.54481 -0.53671 -0.47185 -0.43499 -0.41332 1 1 C 1S -0.01896 -0.01253 0.01537 0.00805 0.04585 2 1PX -0.15647 0.44840 0.19222 -0.31085 -0.14294 3 1PY 0.40273 -0.07142 0.38444 -0.11566 -0.06708 4 1PZ 0.16564 0.15124 0.08611 -0.12738 0.42735 5 2 H 1S -0.09528 0.32546 0.17139 -0.27258 -0.01841 6 3 H 1S -0.27098 -0.09254 -0.31057 0.21704 -0.04649 7 4 C 1S 0.00868 -0.05361 -0.08175 -0.05076 -0.02544 8 1PX 0.31051 -0.04397 0.06031 0.40075 -0.08547 9 1PY -0.30636 0.24127 -0.20673 0.14846 -0.32677 10 1PZ -0.00022 0.24780 -0.25008 0.11108 0.38973 11 5 H 1S -0.11291 0.17834 -0.25739 0.23390 -0.14540 12 6 C 1S 0.00863 0.05361 0.08178 -0.05074 0.02544 13 1PX -0.31047 -0.04411 0.06035 -0.40072 -0.08561 14 1PY -0.30630 -0.24137 0.20672 0.14842 0.32685 15 1PZ 0.00016 0.24781 -0.25006 -0.11128 0.38973 16 7 C 1S -0.01895 0.01252 -0.01537 0.00804 -0.04584 17 1PX 0.15633 0.44848 0.19212 0.31089 -0.14290 18 1PY 0.40268 0.07152 -0.38438 -0.11574 0.06710 19 1PZ -0.16569 0.15124 0.08611 0.12729 0.42743 20 8 H 1S -0.09514 -0.32552 -0.17134 -0.27261 0.01833 21 9 H 1S -0.11289 -0.17837 0.25738 0.23394 0.14547 22 10 H 1S -0.27101 0.09246 0.31050 0.21705 0.04655 11 12 13 14 15 O V V V V Eigenvalues -- -0.35900 0.01943 0.06359 0.15999 0.19574 1 1 C 1S -0.02271 -0.02399 0.03302 0.00367 -0.08197 2 1PX -0.07056 -0.07672 -0.10636 0.13605 0.01771 3 1PY -0.23478 -0.23123 -0.13208 0.00088 -0.29749 4 1PZ 0.49375 0.48057 0.40993 0.03067 -0.09040 5 2 H 1S 0.01039 0.00735 -0.01033 -0.21660 0.08772 6 3 H 1S 0.00856 -0.00157 0.00260 0.09531 -0.25133 7 4 C 1S 0.00547 0.00903 -0.00689 -0.27188 -0.03579 8 1PX -0.07225 0.08607 0.09146 0.57615 0.04524 9 1PY -0.11069 0.16873 0.21618 0.02098 -0.35049 10 1PZ 0.41748 -0.41346 -0.49315 0.12134 -0.20125 11 5 H 1S 0.06054 0.04696 -0.06011 -0.05916 0.39803 12 6 C 1S 0.00548 -0.00903 -0.00687 0.27188 -0.03624 13 1PX 0.07226 0.08609 -0.09148 0.57615 -0.04521 14 1PY -0.11066 -0.16873 0.21622 -0.02100 -0.35074 15 1PZ -0.41743 -0.41341 0.49318 0.12138 0.20135 16 7 C 1S -0.02270 0.02399 0.03302 -0.00369 -0.08184 17 1PX 0.07059 -0.07673 0.10639 0.13602 -0.01765 18 1PY -0.23480 0.23123 -0.13213 -0.00090 -0.29740 19 1PZ -0.49370 0.48051 -0.40995 0.03068 0.09040 20 8 H 1S 0.01038 -0.00734 -0.01032 0.21662 0.08771 21 9 H 1S 0.06057 -0.04697 -0.06012 0.05920 0.39861 22 10 H 1S 0.00857 0.00157 0.00259 -0.09530 -0.25141 16 17 18 19 20 V V V V V Eigenvalues -- 0.21084 0.21446 0.21753 0.23287 0.23334 1 1 C 1S -0.07959 0.19030 -0.09246 -0.17827 0.40720 2 1PX 0.07981 -0.22649 0.44256 -0.37081 0.11866 3 1PY 0.18245 0.36101 -0.12678 -0.07865 0.09167 4 1PZ 0.10773 0.11604 0.04471 -0.10395 0.05630 5 2 H 1S -0.04501 0.02358 -0.34978 0.46041 -0.39212 6 3 H 1S 0.30248 0.13380 0.13429 -0.08295 -0.15159 7 4 C 1S 0.24534 -0.39059 0.26667 -0.04249 -0.23197 8 1PX -0.04802 -0.15171 0.17604 0.22274 -0.20460 9 1PY 0.29875 0.22540 -0.14645 0.12011 0.03951 10 1PZ 0.07875 0.03275 -0.04449 0.08819 -0.00845 11 5 H 1S -0.43723 0.15017 -0.10910 -0.14961 0.18316 12 6 C 1S -0.24577 0.39067 0.26626 0.04318 -0.23177 13 1PX -0.04764 -0.15179 -0.17605 0.22210 0.20540 14 1PY -0.29838 -0.22564 -0.14659 -0.12031 0.03883 15 1PZ 0.07862 0.03287 0.04453 0.08823 0.00884 16 7 C 1S 0.07974 -0.19035 -0.09222 0.17665 0.40735 17 1PX 0.08016 -0.22671 -0.44236 -0.37045 -0.12007 18 1PY -0.18177 -0.36121 -0.12683 0.07869 0.09222 19 1PZ 0.10757 0.11607 -0.04466 -0.10394 -0.05681 20 8 H 1S 0.04519 -0.02369 -0.34975 -0.45902 -0.39355 21 9 H 1S 0.43723 -0.14999 -0.10865 0.14911 0.18381 22 10 H 1S -0.30210 -0.13391 0.13393 0.08393 -0.15070 21 22 V V Eigenvalues -- 0.23590 0.24263 1 1 C 1S -0.20157 0.37773 2 1PX 0.07864 -0.06682 3 1PY 0.30189 -0.14904 4 1PZ 0.14616 -0.06871 5 2 H 1S 0.02437 -0.16850 6 3 H 1S 0.42504 -0.40827 7 4 C 1S -0.17912 0.01349 8 1PX -0.11238 -0.02077 9 1PY -0.15734 0.28332 10 1PZ -0.10945 0.08054 11 5 H 1S 0.27977 -0.20749 12 6 C 1S -0.17896 -0.01318 13 1PX 0.11218 -0.02102 14 1PY -0.15690 -0.28337 15 1PZ 0.10928 0.08054 16 7 C 1S -0.20167 -0.37830 17 1PX -0.07832 -0.06679 18 1PY 0.30190 0.14908 19 1PZ -0.14614 -0.06874 20 8 H 1S 0.02468 0.16888 21 9 H 1S 0.27921 0.20723 22 10 H 1S 0.42505 0.40870 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11921 2 1PX 0.03933 1.09645 3 1PY -0.05134 0.04586 1.06591 4 1PZ -0.00990 0.02896 0.02952 1.04955 5 2 H 1S 0.55680 0.79037 0.04332 0.17565 0.85116 6 3 H 1S 0.55357 -0.27021 -0.68626 -0.34066 -0.00048 7 4 C 1S 0.32540 -0.32344 0.38966 0.09262 -0.01424 8 1PX 0.30036 -0.11395 0.39577 -0.05572 0.00119 9 1PY -0.39593 0.40493 -0.19123 -0.40221 0.00992 10 1PZ -0.09595 -0.05720 -0.39958 0.79963 0.00283 11 5 H 1S -0.00798 0.00465 -0.02167 -0.01317 -0.02232 12 6 C 1S -0.00453 0.01839 0.00050 0.01514 0.05261 13 1PX -0.01081 0.02878 -0.00663 -0.00265 0.07808 14 1PY 0.00785 0.00178 -0.01071 0.03009 -0.00600 15 1PZ -0.00458 0.02116 -0.01218 -0.01011 0.01770 16 7 C 1S -0.01061 0.01277 0.01819 -0.03163 0.00387 17 1PX -0.01278 0.00768 -0.00472 0.00011 0.00206 18 1PY 0.01820 0.00471 0.04769 -0.09509 -0.00700 19 1PZ 0.03164 0.00010 0.09509 -0.13934 -0.01001 20 8 H 1S 0.00387 -0.00206 -0.00700 0.01000 0.00860 21 9 H 1S 0.03270 -0.04104 0.00360 0.07035 -0.01135 22 10 H 1S 0.00229 -0.00958 -0.00111 0.00728 -0.00279 6 7 8 9 10 6 3 H 1S 0.84622 7 4 C 1S 0.00428 1.10586 8 1PX -0.01144 0.01170 0.97876 9 1PY 0.01451 0.05837 0.02667 1.03797 10 1PZ 0.00339 0.02512 0.00894 0.03114 0.99013 11 5 H 1S 0.08890 0.56276 0.27290 0.68030 0.32756 12 6 C 1S -0.01915 0.26147 -0.46086 -0.02297 -0.10658 13 1PX -0.02848 0.46084 -0.63709 -0.02240 -0.18304 14 1PY 0.00012 -0.02295 0.02237 0.09257 0.01956 15 1PZ -0.00393 0.10659 -0.18305 -0.01956 0.18111 16 7 C 1S 0.00229 -0.00453 0.01081 0.00785 0.00458 17 1PX 0.00958 -0.01840 0.02878 -0.00177 0.02115 18 1PY -0.00111 0.00050 0.00663 -0.01071 0.01217 19 1PZ -0.00728 -0.01514 -0.00264 -0.03008 -0.01012 20 8 H 1S -0.00279 0.05261 -0.07809 -0.00600 -0.01769 21 9 H 1S 0.00639 -0.02064 0.02969 0.01341 -0.01622 22 10 H 1S 0.01503 -0.01915 0.02847 0.00013 0.00392 11 12 13 14 15 11 5 H 1S 0.85877 12 6 C 1S -0.02063 1.10587 13 1PX -0.02969 -0.01170 0.97876 14 1PY 0.01341 0.05838 -0.02666 1.03797 15 1PZ 0.01622 -0.02512 0.00894 -0.03115 0.99012 16 7 C 1S 0.03270 0.32541 -0.30036 -0.39592 0.09594 17 1PX 0.04104 0.32349 -0.11396 -0.40498 -0.05723 18 1PY 0.00360 0.38965 -0.39578 -0.19116 0.39959 19 1PZ -0.07033 -0.09260 -0.05575 0.40221 0.79959 20 8 H 1S -0.01135 -0.01423 -0.00120 0.00991 -0.00283 21 9 H 1S -0.00239 0.56273 -0.27290 0.68030 -0.32762 22 10 H 1S 0.00638 0.00428 0.01144 0.01451 -0.00338 16 17 18 19 20 16 7 C 1S 1.11920 17 1PX -0.03933 1.09644 18 1PY -0.05134 -0.04586 1.06592 19 1PZ 0.00990 0.02896 -0.02952 1.04957 20 8 H 1S 0.55679 -0.79036 0.04339 -0.17573 0.85117 21 9 H 1S -0.00799 -0.00465 -0.02167 0.01317 -0.02233 22 10 H 1S 0.55358 0.27012 -0.68627 0.34071 -0.00048 21 22 21 9 H 1S 0.85876 22 10 H 1S 0.08890 0.84622 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11921 2 1PX 0.00000 1.09645 3 1PY 0.00000 0.00000 1.06591 4 1PZ 0.00000 0.00000 0.00000 1.04955 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85116 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.84622 7 4 C 1S 0.00000 1.10586 8 1PX 0.00000 0.00000 0.97876 9 1PY 0.00000 0.00000 0.00000 1.03797 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.99013 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 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 0.85877 12 6 C 1S 0.00000 1.10587 13 1PX 0.00000 0.00000 0.97876 14 1PY 0.00000 0.00000 0.00000 1.03797 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.99012 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 1.11920 17 1PX 0.00000 1.09644 18 1PY 0.00000 0.00000 1.06592 19 1PZ 0.00000 0.00000 0.00000 1.04957 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85117 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 0.85876 22 10 H 1S 0.00000 0.84622 Gross orbital populations: 1 1 1 C 1S 1.11921 2 1PX 1.09645 3 1PY 1.06591 4 1PZ 1.04955 5 2 H 1S 0.85116 6 3 H 1S 0.84622 7 4 C 1S 1.10586 8 1PX 0.97876 9 1PY 1.03797 10 1PZ 0.99013 11 5 H 1S 0.85877 12 6 C 1S 1.10587 13 1PX 0.97876 14 1PY 1.03797 15 1PZ 0.99012 16 7 C 1S 1.11920 17 1PX 1.09644 18 1PY 1.06592 19 1PZ 1.04957 20 8 H 1S 0.85117 21 9 H 1S 0.85876 22 10 H 1S 0.84622 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331116 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.851164 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.846219 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112726 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858771 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112726 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 4.331127 0.000000 0.000000 0.000000 8 H 0.000000 0.851166 0.000000 0.000000 9 H 0.000000 0.000000 0.858763 0.000000 10 H 0.000000 0.000000 0.000000 0.846221 Mulliken charges: 1 1 C -0.331116 2 H 0.148836 3 H 0.153781 4 C -0.112726 5 H 0.141229 6 C -0.112726 7 C -0.331127 8 H 0.148834 9 H 0.141237 10 H 0.153779 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028499 4 C 0.028503 6 C 0.028512 7 C -0.028515 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1428 Z= -0.0001 Tot= 0.1428 N-N= 7.061069995898D+01 E-N=-1.143419204533D+02 KE=-1.311228370404D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034305 -1.013615 2 O -0.941999 -0.919931 3 O -0.802815 -0.789237 4 O -0.683114 -0.673573 5 O -0.614227 -0.577715 6 O -0.544812 -0.475384 7 O -0.536710 -0.498300 8 O -0.471852 -0.460864 9 O -0.434992 -0.423351 10 O -0.413323 -0.383744 11 O -0.358996 -0.340427 12 V 0.019435 -0.241453 13 V 0.063592 -0.213473 14 V 0.159986 -0.164490 15 V 0.195743 -0.190142 16 V 0.210835 -0.215746 17 V 0.214460 -0.145176 18 V 0.217527 -0.160814 19 V 0.232872 -0.178394 20 V 0.233338 -0.205537 21 V 0.235897 -0.192323 22 V 0.242625 -0.195016 Total kinetic energy from orbitals=-1.311228370404D+01 1|1| IMPERIAL COLLEGE-CHWS-285|FOpt|RPM6|ZDO|C4H6|HNT14|06-Mar-2018|0| |# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfp rint||Title Card Required||0,1|C,-3.9854598151,-0.7909377004,-0.333541 123|H,-3.419577276,-1.7095671292,-0.2831014486|H,-4.9813423882,-0.9238 693913,-0.7328368366|C,-3.4990630413,0.3896042343,0.0509753936|H,-2.48 26378554,0.4883354515,0.4426375135|C,-4.2464516793,1.6541405603,-0.023 3669959|C,-5.5180140243,1.7952656659,0.3524795|H,-6.0497776829,2.73404 89694,0.3021059782|H,-3.6672652827,2.4989198033,-0.4072879761|H,-6.117 3339749,0.9851403062,0.7440055148||Version=EM64W-G09RevD.01|State=1-A| HF=0.0464523|RMSD=7.421e-009|RMSF=1.627e-005|Dipole=0.0483498,0.028610 8,0.0001924|PG=C01 [X(C4H6)]||@ IT MATTERS NOT HOW DEEP YOU PLOW, BUT HOW LONG YOU STAY IN THE FURROW. Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 06 10:17:31 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Butadiene\hnt14_optminPM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.9854598151,-0.7909377004,-0.333541123 H,0,-3.419577276,-1.7095671292,-0.2831014486 H,0,-4.9813423882,-0.9238693913,-0.7328368366 C,0,-3.4990630413,0.3896042343,0.0509753936 H,0,-2.4826378554,0.4883354515,0.4426375135 C,0,-4.2464516793,1.6541405603,-0.0233669959 C,0,-5.5180140243,1.7952656659,0.3524795 H,0,-6.0497776829,2.7340489694,0.3021059782 H,0,-3.6672652827,2.4989198033,-0.4072879761 H,0,-6.1173339749,0.9851403062,0.7440055148 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0801 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0812 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3335 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0937 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.4708 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.3334 calculate D2E/DX2 analytically ! ! R7 R(6,9) 1.0938 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0801 calculate D2E/DX2 analytically ! ! R9 R(7,10) 1.0811 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.2825 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.2567 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.4594 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 121.477 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 124.1421 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 114.3764 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 124.1478 calculate D2E/DX2 analytically ! ! A8 A(4,6,9) 114.3732 calculate D2E/DX2 analytically ! ! A9 A(7,6,9) 121.4744 calculate D2E/DX2 analytically ! ! A10 A(6,7,8) 123.2522 calculate D2E/DX2 analytically ! ! A11 A(6,7,10) 123.4636 calculate D2E/DX2 analytically ! ! A12 A(8,7,10) 113.2829 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 0.1002 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 179.2767 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -179.4556 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -0.279 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 44.5762 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,9) -136.1919 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) -136.1948 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,9) 43.0371 calculate D2E/DX2 analytically ! ! D9 D(4,6,7,8) 179.2787 calculate D2E/DX2 analytically ! ! D10 D(4,6,7,10) -0.2749 calculate D2E/DX2 analytically ! ! D11 D(9,6,7,8) 0.0991 calculate D2E/DX2 analytically ! ! D12 D(9,6,7,10) -179.4545 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 -3.985460 -0.790938 -0.333541 2 1 0 -3.419577 -1.709567 -0.283101 3 1 0 -4.981342 -0.923869 -0.732837 4 6 0 -3.499063 0.389604 0.050975 5 1 0 -2.482638 0.488335 0.442638 6 6 0 -4.246452 1.654141 -0.023367 7 6 0 -5.518014 1.795266 0.352479 8 1 0 -6.049778 2.734049 0.302106 9 1 0 -3.667265 2.498920 -0.407288 10 1 0 -6.117334 0.985140 0.744006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080114 0.000000 3 H 1.081152 1.805185 0.000000 4 C 1.333459 2.127074 2.129959 0.000000 5 H 2.120723 2.497064 3.101546 1.093740 0.000000 6 C 2.478454 3.473573 2.773003 1.470771 2.165018 7 C 3.083471 4.134157 2.976512 2.478498 3.306010 8 H 4.134125 5.196744 3.948801 3.473562 4.217519 9 H 3.306032 4.217598 3.680797 2.165066 2.483579 10 H 2.976650 3.948960 2.667557 2.773138 3.680850 6 7 8 9 10 6 C 0.000000 7 C 1.333435 0.000000 8 H 2.126998 1.080104 0.000000 9 H 1.093848 2.120766 2.496976 0.000000 10 H 2.129935 1.081101 1.805137 3.101587 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.538337 -0.477877 -0.102254 2 1 0 2.595738 -0.458119 0.117201 3 1 0 1.212981 -1.404456 -0.554454 4 6 0 0.719464 0.543286 0.152276 5 1 0 1.085420 1.470109 0.603213 6 6 0 -0.719436 0.543246 -0.152249 7 6 0 -1.538345 -0.477864 0.102250 8 1 0 -2.595712 -0.457996 -0.117303 9 1 0 -1.085410 1.470136 -0.603295 10 1 0 -1.213144 -1.404415 0.554499 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5125602 5.5949009 4.6173686 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.907036482600 -0.903057389952 -0.193232635344 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 4.905234014793 -0.865719279678 0.221478630403 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 2.292201324210 -2.654038118027 -1.047765385811 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 1.359590366285 1.026662039817 0.287760060800 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 2.051146760870 2.778102586110 1.139906541080 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 -1.359536636575 1.026586124829 -0.287708456919 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 16 - 19 -2.907050019057 -0.903032847322 0.193224533615 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 -4.905184782094 -0.865487464444 -0.221671106700 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 -2.051128392262 2.778153610713 -1.140061776269 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -2.292510085029 -2.653958898913 1.047852084380 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 70.6106999590 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: "\\icnas2.cc.ic.ac.uk\hnt14\Desktop\TRANSITION STATES COMP LAB Y3\Exercise 1\Butadiene\hnt14_optminPM6.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=887849. 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) = 0.464522519963E-01 A.U. after 2 cycles NFock= 1 Conv=0.13D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.63D-01 Max=3.20D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.17D-02 Max=2.32D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.15D-03 Max=3.10D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=8.50D-04 Max=3.59D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.14D-05 Max=2.78D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=8.87D-06 Max=3.00D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=9.74D-07 Max=3.43D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 13 RMS=1.53D-07 Max=4.93D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 1 RMS=1.49D-08 Max=6.74D-08 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=8.84D-09 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03430 -0.94200 -0.80281 -0.68311 -0.61423 Alpha occ. eigenvalues -- -0.54481 -0.53671 -0.47185 -0.43499 -0.41332 Alpha occ. eigenvalues -- -0.35900 Alpha virt. eigenvalues -- 0.01943 0.06359 0.15999 0.19574 0.21084 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23590 Alpha virt. eigenvalues -- 0.24263 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03430 -0.94200 -0.80281 -0.68311 -0.61423 1 1 C 1S 0.36780 -0.47756 0.37316 0.22775 0.04133 2 1PX -0.11685 0.02856 0.10602 0.12944 0.34818 3 1PY 0.10338 -0.09707 -0.13105 -0.29622 0.14087 4 1PZ 0.02204 -0.02765 -0.01882 -0.11764 0.09462 5 2 H 1S 0.12215 -0.21093 0.22889 0.17461 0.25331 6 3 H 1S 0.14536 -0.17414 0.22757 0.26515 -0.14754 7 4 C 1S 0.50839 -0.32408 -0.28404 -0.30963 -0.00227 8 1PX -0.05422 -0.22627 0.23245 -0.14602 0.29116 9 1PY -0.08925 0.10312 -0.23133 -0.13398 0.30504 10 1PZ -0.03971 0.01370 -0.01214 -0.12957 0.11789 11 5 H 1S 0.18135 -0.13802 -0.19873 -0.27759 0.26567 12 6 C 1S 0.50839 0.32401 -0.28407 0.30967 -0.00223 13 1PX 0.05421 -0.22632 -0.23242 -0.14594 -0.29119 14 1PY -0.08926 -0.10315 -0.23130 0.13391 0.30503 15 1PZ 0.03971 0.01370 0.01212 -0.12955 -0.11792 16 7 C 1S 0.36783 0.47761 0.37306 -0.22776 0.04130 17 1PX 0.11686 0.02855 -0.10602 0.12953 -0.34814 18 1PY 0.10337 0.09705 -0.13106 0.29624 0.14097 19 1PZ -0.02204 -0.02765 0.01883 -0.11765 -0.09469 20 8 H 1S 0.12217 0.21096 0.22883 -0.17465 0.25329 21 9 H 1S 0.18133 0.13796 -0.19872 0.27753 0.26568 22 10 H 1S 0.14538 0.17418 0.22754 -0.26518 -0.14760 6 7 8 9 10 O O O O O Eigenvalues -- -0.54481 -0.53671 -0.47185 -0.43499 -0.41332 1 1 C 1S -0.01896 -0.01253 0.01537 0.00805 0.04585 2 1PX -0.15647 0.44840 0.19222 -0.31085 -0.14294 3 1PY 0.40273 -0.07142 0.38444 -0.11566 -0.06708 4 1PZ 0.16564 0.15124 0.08611 -0.12738 0.42735 5 2 H 1S -0.09528 0.32546 0.17139 -0.27258 -0.01841 6 3 H 1S -0.27098 -0.09254 -0.31057 0.21704 -0.04649 7 4 C 1S 0.00868 -0.05361 -0.08175 -0.05076 -0.02544 8 1PX 0.31051 -0.04397 0.06031 0.40075 -0.08547 9 1PY -0.30636 0.24127 -0.20673 0.14846 -0.32677 10 1PZ -0.00022 0.24780 -0.25008 0.11108 0.38973 11 5 H 1S -0.11291 0.17834 -0.25739 0.23390 -0.14540 12 6 C 1S 0.00863 0.05361 0.08178 -0.05074 0.02544 13 1PX -0.31047 -0.04411 0.06035 -0.40072 -0.08561 14 1PY -0.30630 -0.24137 0.20672 0.14842 0.32685 15 1PZ 0.00016 0.24781 -0.25006 -0.11128 0.38973 16 7 C 1S -0.01895 0.01252 -0.01537 0.00804 -0.04584 17 1PX 0.15633 0.44848 0.19212 0.31089 -0.14290 18 1PY 0.40268 0.07152 -0.38438 -0.11574 0.06710 19 1PZ -0.16569 0.15124 0.08611 0.12729 0.42743 20 8 H 1S -0.09514 -0.32552 -0.17134 -0.27261 0.01833 21 9 H 1S -0.11289 -0.17837 0.25738 0.23394 0.14547 22 10 H 1S -0.27101 0.09246 0.31050 0.21705 0.04655 11 12 13 14 15 O V V V V Eigenvalues -- -0.35900 0.01943 0.06359 0.15999 0.19574 1 1 C 1S -0.02271 -0.02399 0.03302 0.00367 -0.08197 2 1PX -0.07056 -0.07672 -0.10636 0.13605 0.01771 3 1PY -0.23478 -0.23123 -0.13208 0.00088 -0.29749 4 1PZ 0.49375 0.48057 0.40993 0.03067 -0.09040 5 2 H 1S 0.01039 0.00735 -0.01033 -0.21660 0.08772 6 3 H 1S 0.00856 -0.00157 0.00260 0.09531 -0.25133 7 4 C 1S 0.00547 0.00903 -0.00689 -0.27188 -0.03579 8 1PX -0.07225 0.08607 0.09146 0.57615 0.04524 9 1PY -0.11069 0.16873 0.21618 0.02098 -0.35049 10 1PZ 0.41748 -0.41346 -0.49315 0.12134 -0.20125 11 5 H 1S 0.06054 0.04696 -0.06011 -0.05916 0.39803 12 6 C 1S 0.00548 -0.00903 -0.00687 0.27188 -0.03624 13 1PX 0.07226 0.08609 -0.09148 0.57615 -0.04521 14 1PY -0.11066 -0.16873 0.21622 -0.02100 -0.35074 15 1PZ -0.41743 -0.41341 0.49318 0.12138 0.20135 16 7 C 1S -0.02270 0.02399 0.03302 -0.00369 -0.08184 17 1PX 0.07059 -0.07673 0.10639 0.13602 -0.01765 18 1PY -0.23480 0.23123 -0.13213 -0.00090 -0.29740 19 1PZ -0.49370 0.48051 -0.40995 0.03068 0.09040 20 8 H 1S 0.01038 -0.00734 -0.01032 0.21662 0.08771 21 9 H 1S 0.06057 -0.04697 -0.06012 0.05920 0.39861 22 10 H 1S 0.00857 0.00157 0.00259 -0.09530 -0.25141 16 17 18 19 20 V V V V V Eigenvalues -- 0.21084 0.21446 0.21753 0.23287 0.23334 1 1 C 1S -0.07959 0.19030 -0.09246 -0.17827 0.40720 2 1PX 0.07981 -0.22649 0.44256 -0.37081 0.11867 3 1PY 0.18245 0.36101 -0.12678 -0.07865 0.09167 4 1PZ 0.10773 0.11604 0.04471 -0.10395 0.05630 5 2 H 1S -0.04501 0.02358 -0.34978 0.46041 -0.39212 6 3 H 1S 0.30248 0.13380 0.13429 -0.08295 -0.15159 7 4 C 1S 0.24534 -0.39059 0.26667 -0.04249 -0.23197 8 1PX -0.04802 -0.15171 0.17604 0.22273 -0.20460 9 1PY 0.29876 0.22540 -0.14645 0.12011 0.03951 10 1PZ 0.07875 0.03275 -0.04449 0.08819 -0.00845 11 5 H 1S -0.43723 0.15017 -0.10910 -0.14961 0.18316 12 6 C 1S -0.24577 0.39067 0.26626 0.04318 -0.23177 13 1PX -0.04764 -0.15179 -0.17605 0.22211 0.20540 14 1PY -0.29838 -0.22564 -0.14659 -0.12031 0.03883 15 1PZ 0.07862 0.03287 0.04453 0.08823 0.00884 16 7 C 1S 0.07974 -0.19035 -0.09222 0.17665 0.40735 17 1PX 0.08016 -0.22671 -0.44236 -0.37046 -0.12007 18 1PY -0.18177 -0.36121 -0.12683 0.07869 0.09222 19 1PZ 0.10757 0.11607 -0.04466 -0.10394 -0.05681 20 8 H 1S 0.04519 -0.02369 -0.34975 -0.45902 -0.39355 21 9 H 1S 0.43723 -0.14999 -0.10865 0.14911 0.18381 22 10 H 1S -0.30210 -0.13391 0.13393 0.08393 -0.15070 21 22 V V Eigenvalues -- 0.23590 0.24263 1 1 C 1S -0.20157 0.37773 2 1PX 0.07864 -0.06682 3 1PY 0.30189 -0.14905 4 1PZ 0.14616 -0.06871 5 2 H 1S 0.02437 -0.16850 6 3 H 1S 0.42504 -0.40827 7 4 C 1S -0.17912 0.01349 8 1PX -0.11238 -0.02077 9 1PY -0.15734 0.28332 10 1PZ -0.10945 0.08054 11 5 H 1S 0.27976 -0.20749 12 6 C 1S -0.17896 -0.01318 13 1PX 0.11218 -0.02102 14 1PY -0.15690 -0.28337 15 1PZ 0.10928 0.08054 16 7 C 1S -0.20167 -0.37830 17 1PX -0.07832 -0.06679 18 1PY 0.30190 0.14908 19 1PZ -0.14614 -0.06874 20 8 H 1S 0.02468 0.16888 21 9 H 1S 0.27921 0.20723 22 10 H 1S 0.42505 0.40870 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11921 2 1PX 0.03933 1.09645 3 1PY -0.05134 0.04586 1.06591 4 1PZ -0.00990 0.02896 0.02952 1.04955 5 2 H 1S 0.55680 0.79037 0.04332 0.17565 0.85116 6 3 H 1S 0.55357 -0.27021 -0.68626 -0.34066 -0.00048 7 4 C 1S 0.32540 -0.32344 0.38966 0.09262 -0.01424 8 1PX 0.30036 -0.11395 0.39577 -0.05572 0.00119 9 1PY -0.39593 0.40493 -0.19123 -0.40221 0.00992 10 1PZ -0.09595 -0.05720 -0.39958 0.79963 0.00283 11 5 H 1S -0.00798 0.00465 -0.02167 -0.01317 -0.02232 12 6 C 1S -0.00453 0.01839 0.00050 0.01514 0.05261 13 1PX -0.01081 0.02878 -0.00663 -0.00265 0.07808 14 1PY 0.00785 0.00178 -0.01071 0.03009 -0.00600 15 1PZ -0.00458 0.02116 -0.01218 -0.01011 0.01770 16 7 C 1S -0.01061 0.01277 0.01819 -0.03163 0.00387 17 1PX -0.01278 0.00768 -0.00472 0.00011 0.00206 18 1PY 0.01820 0.00471 0.04769 -0.09509 -0.00700 19 1PZ 0.03164 0.00010 0.09509 -0.13934 -0.01001 20 8 H 1S 0.00387 -0.00206 -0.00700 0.01000 0.00860 21 9 H 1S 0.03270 -0.04104 0.00360 0.07035 -0.01135 22 10 H 1S 0.00229 -0.00958 -0.00111 0.00728 -0.00279 6 7 8 9 10 6 3 H 1S 0.84622 7 4 C 1S 0.00428 1.10586 8 1PX -0.01144 0.01170 0.97876 9 1PY 0.01451 0.05837 0.02667 1.03797 10 1PZ 0.00339 0.02512 0.00894 0.03114 0.99013 11 5 H 1S 0.08890 0.56276 0.27290 0.68030 0.32756 12 6 C 1S -0.01915 0.26147 -0.46086 -0.02297 -0.10658 13 1PX -0.02848 0.46084 -0.63709 -0.02240 -0.18304 14 1PY 0.00012 -0.02295 0.02237 0.09257 0.01956 15 1PZ -0.00393 0.10659 -0.18305 -0.01956 0.18111 16 7 C 1S 0.00229 -0.00453 0.01081 0.00785 0.00458 17 1PX 0.00958 -0.01840 0.02878 -0.00177 0.02115 18 1PY -0.00111 0.00050 0.00663 -0.01071 0.01217 19 1PZ -0.00728 -0.01514 -0.00264 -0.03008 -0.01012 20 8 H 1S -0.00279 0.05261 -0.07809 -0.00600 -0.01769 21 9 H 1S 0.00639 -0.02064 0.02969 0.01341 -0.01622 22 10 H 1S 0.01503 -0.01915 0.02847 0.00013 0.00392 11 12 13 14 15 11 5 H 1S 0.85877 12 6 C 1S -0.02063 1.10587 13 1PX -0.02969 -0.01170 0.97876 14 1PY 0.01341 0.05838 -0.02666 1.03797 15 1PZ 0.01622 -0.02512 0.00894 -0.03115 0.99012 16 7 C 1S 0.03270 0.32541 -0.30036 -0.39592 0.09594 17 1PX 0.04104 0.32349 -0.11396 -0.40498 -0.05723 18 1PY 0.00360 0.38965 -0.39578 -0.19116 0.39959 19 1PZ -0.07033 -0.09260 -0.05575 0.40221 0.79959 20 8 H 1S -0.01135 -0.01423 -0.00120 0.00991 -0.00283 21 9 H 1S -0.00239 0.56273 -0.27290 0.68030 -0.32762 22 10 H 1S 0.00638 0.00428 0.01144 0.01451 -0.00338 16 17 18 19 20 16 7 C 1S 1.11920 17 1PX -0.03933 1.09644 18 1PY -0.05134 -0.04586 1.06592 19 1PZ 0.00990 0.02896 -0.02952 1.04957 20 8 H 1S 0.55679 -0.79036 0.04339 -0.17573 0.85117 21 9 H 1S -0.00799 -0.00465 -0.02167 0.01317 -0.02233 22 10 H 1S 0.55358 0.27012 -0.68627 0.34071 -0.00048 21 22 21 9 H 1S 0.85876 22 10 H 1S 0.08890 0.84622 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11921 2 1PX 0.00000 1.09645 3 1PY 0.00000 0.00000 1.06591 4 1PZ 0.00000 0.00000 0.00000 1.04955 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85116 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.84622 7 4 C 1S 0.00000 1.10586 8 1PX 0.00000 0.00000 0.97876 9 1PY 0.00000 0.00000 0.00000 1.03797 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.99013 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 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 0.85877 12 6 C 1S 0.00000 1.10587 13 1PX 0.00000 0.00000 0.97876 14 1PY 0.00000 0.00000 0.00000 1.03797 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.99012 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 1.11920 17 1PX 0.00000 1.09644 18 1PY 0.00000 0.00000 1.06592 19 1PZ 0.00000 0.00000 0.00000 1.04957 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85117 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 0.85876 22 10 H 1S 0.00000 0.84622 Gross orbital populations: 1 1 1 C 1S 1.11921 2 1PX 1.09645 3 1PY 1.06591 4 1PZ 1.04955 5 2 H 1S 0.85116 6 3 H 1S 0.84622 7 4 C 1S 1.10586 8 1PX 0.97876 9 1PY 1.03797 10 1PZ 0.99013 11 5 H 1S 0.85877 12 6 C 1S 1.10587 13 1PX 0.97876 14 1PY 1.03797 15 1PZ 0.99012 16 7 C 1S 1.11920 17 1PX 1.09644 18 1PY 1.06592 19 1PZ 1.04957 20 8 H 1S 0.85117 21 9 H 1S 0.85876 22 10 H 1S 0.84622 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331116 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.851164 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.846219 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112726 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858771 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112726 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 4.331127 0.000000 0.000000 0.000000 8 H 0.000000 0.851166 0.000000 0.000000 9 H 0.000000 0.000000 0.858763 0.000000 10 H 0.000000 0.000000 0.000000 0.846221 Mulliken charges: 1 1 C -0.331116 2 H 0.148836 3 H 0.153781 4 C -0.112726 5 H 0.141229 6 C -0.112726 7 C -0.331127 8 H 0.148834 9 H 0.141237 10 H 0.153779 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028499 4 C 0.028503 6 C 0.028512 7 C -0.028515 APT charges: 1 1 C -0.427420 2 H 0.195531 3 H 0.168143 4 C -0.085404 5 H 0.149139 6 C -0.085364 7 C -0.427451 8 H 0.195524 9 H 0.149133 10 H 0.168153 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063746 4 C 0.063735 6 C 0.063769 7 C -0.063775 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1428 Z= -0.0001 Tot= 0.1428 N-N= 7.061069995898D+01 E-N=-1.143419204526D+02 KE=-1.311228370396D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034305 -1.013615 2 O -0.941999 -0.919931 3 O -0.802815 -0.789237 4 O -0.683114 -0.673573 5 O -0.614227 -0.577715 6 O -0.544812 -0.475384 7 O -0.536710 -0.498300 8 O -0.471852 -0.460864 9 O -0.434992 -0.423351 10 O -0.413323 -0.383744 11 O -0.358996 -0.340427 12 V 0.019435 -0.241453 13 V 0.063592 -0.213473 14 V 0.159986 -0.164490 15 V 0.195743 -0.190142 16 V 0.210835 -0.215746 17 V 0.214460 -0.145176 18 V 0.217527 -0.160814 19 V 0.232872 -0.178394 20 V 0.233338 -0.205537 21 V 0.235897 -0.192323 22 V 0.242625 -0.195016 Total kinetic energy from orbitals=-1.311228370396D+01 Exact polarizability: 50.203 -0.001 36.607 -3.204 0.000 11.227 Approx polarizability: 30.368 0.000 29.172 -1.594 0.000 7.188 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.0420 -0.4630 -0.0732 0.6177 1.8520 6.8009 Low frequencies --- 78.3031 282.0011 431.3671 Diagonal vibrational polarizability: 1.8278024 2.9880316 5.6195908 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 78.3031 282.0011 431.3671 Red. masses -- 1.6803 2.2350 1.3832 Frc consts -- 0.0061 0.1047 0.1516 IR Inten -- 0.1996 0.7311 7.4228 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.06 0.08 0.20 0.05 0.02 0.04 -0.02 0.04 2 1 -0.04 -0.05 -0.07 0.22 0.35 -0.07 -0.04 -0.02 0.49 3 1 -0.17 -0.18 0.39 0.38 -0.11 0.22 0.27 0.07 -0.29 4 6 0.02 0.06 -0.11 0.02 -0.08 -0.08 -0.05 -0.07 -0.07 5 1 0.15 0.17 -0.44 -0.03 0.04 -0.24 -0.12 -0.16 0.20 6 6 -0.02 0.06 0.11 -0.02 -0.08 0.08 -0.05 0.07 -0.07 7 6 0.07 -0.06 -0.08 -0.20 0.05 -0.02 0.04 0.02 0.04 8 1 0.04 -0.05 0.07 -0.22 0.35 0.07 -0.04 0.02 0.49 9 1 -0.15 0.17 0.44 0.03 0.04 0.24 -0.12 0.16 0.20 10 1 0.17 -0.18 -0.39 -0.38 -0.11 -0.22 0.27 -0.07 -0.29 4 5 6 A A A Frequencies -- 601.6915 675.1897 915.4071 Red. masses -- 1.7109 1.3262 1.5077 Frc consts -- 0.3649 0.3562 0.7444 IR Inten -- 1.8402 0.5703 4.9998 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.02 0.02 -0.02 0.01 -0.12 -0.01 -0.03 2 1 -0.11 -0.38 0.29 -0.08 -0.17 0.52 -0.14 0.52 0.16 3 1 -0.27 0.24 -0.28 0.15 0.12 -0.36 0.36 -0.16 0.02 4 6 0.09 0.14 -0.02 0.03 0.02 -0.11 -0.08 -0.01 -0.02 5 1 -0.02 0.12 0.07 0.08 -0.01 -0.08 0.02 -0.06 0.03 6 6 0.09 -0.14 -0.02 -0.03 0.02 0.11 0.08 -0.01 0.02 7 6 -0.05 -0.03 0.02 -0.02 -0.02 0.00 0.12 -0.01 0.03 8 1 -0.11 0.38 0.29 0.08 -0.17 -0.52 0.14 0.52 -0.16 9 1 -0.02 -0.12 0.07 -0.08 -0.01 0.08 -0.02 -0.06 -0.03 10 1 -0.27 -0.24 -0.28 -0.15 0.12 0.36 -0.36 -0.16 -0.02 7 8 9 A A A Frequencies -- 935.3951 973.0312 1038.6983 Red. masses -- 1.1660 1.3853 1.5461 Frc consts -- 0.6011 0.7728 0.9828 IR Inten -- 28.9870 4.7919 38.7804 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 0.01 -0.02 0.02 0.10 0.03 0.04 2 1 -0.06 0.03 0.23 0.03 0.02 -0.08 0.12 -0.42 -0.20 3 1 0.15 0.05 -0.22 0.00 -0.10 0.20 -0.34 0.20 -0.09 4 6 -0.01 -0.02 0.07 0.05 0.05 -0.11 -0.07 -0.08 0.00 5 1 0.20 0.19 -0.54 -0.05 -0.26 0.60 -0.19 0.08 -0.20 6 6 -0.01 0.02 0.07 -0.05 0.05 0.11 -0.07 0.08 0.00 7 6 -0.01 0.00 -0.03 -0.01 -0.02 -0.02 0.10 -0.03 0.04 8 1 -0.06 -0.03 0.23 -0.03 0.02 0.08 0.12 0.42 -0.20 9 1 0.20 -0.19 -0.54 0.05 -0.26 -0.60 -0.19 -0.08 -0.20 10 1 0.15 -0.05 -0.21 0.00 -0.10 -0.20 -0.34 -0.20 -0.09 10 11 12 A A A Frequencies -- 1045.1402 1046.8386 1136.8983 Red. masses -- 1.3422 1.3381 1.6112 Frc consts -- 0.8638 0.8639 1.2270 IR Inten -- 18.1555 134.7212 0.0670 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 -0.11 -0.03 -0.05 0.10 0.02 -0.05 -0.02 2 1 -0.09 -0.17 0.42 0.08 0.22 -0.43 0.04 0.04 -0.01 3 1 -0.08 -0.19 0.45 0.13 0.18 -0.47 0.27 -0.12 0.00 4 6 0.00 -0.01 0.03 0.01 0.02 -0.03 0.11 0.06 0.09 5 1 -0.02 0.00 0.02 0.02 0.02 -0.04 0.61 -0.11 0.00 6 6 0.01 -0.01 -0.03 0.01 -0.02 -0.02 -0.11 0.06 -0.09 7 6 -0.02 0.05 0.11 -0.03 0.05 0.10 -0.02 -0.05 0.02 8 1 0.09 -0.18 -0.44 0.07 -0.21 -0.41 -0.04 0.04 0.01 9 1 0.02 0.00 -0.02 0.02 -0.02 -0.04 -0.61 -0.11 0.00 10 1 0.09 -0.20 -0.47 0.13 -0.17 -0.45 -0.27 -0.12 0.00 13 14 15 A A A Frequencies -- 1259.3770 1285.9924 1328.6422 Red. masses -- 1.1426 1.3860 1.0874 Frc consts -- 1.0678 1.3505 1.1310 IR Inten -- 0.3138 0.2108 10.9182 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.03 -0.02 -0.06 -0.02 0.02 -0.03 -0.01 2 1 0.00 0.05 0.02 0.01 -0.08 -0.03 -0.03 0.46 0.18 3 1 -0.19 0.12 0.01 0.33 -0.16 -0.02 -0.46 0.15 -0.04 4 6 -0.04 -0.01 -0.03 0.09 0.05 0.03 0.03 -0.03 0.00 5 1 0.60 -0.28 0.03 -0.50 0.29 -0.01 -0.14 0.04 -0.02 6 6 -0.04 0.01 -0.03 -0.09 0.05 -0.03 0.03 0.03 0.00 7 6 0.01 -0.05 0.03 0.02 -0.06 0.02 0.02 0.03 -0.01 8 1 0.00 -0.05 0.02 -0.01 -0.08 0.04 -0.03 -0.46 0.18 9 1 0.60 0.28 0.03 0.50 0.29 0.01 -0.14 -0.04 -0.02 10 1 -0.19 -0.12 0.01 -0.33 -0.16 0.02 -0.46 -0.15 -0.04 16 17 18 A A A Frequencies -- 1350.5269 1778.3391 1789.3740 Red. masses -- 1.2727 8.4041 9.0941 Frc consts -- 1.3677 15.6593 17.1558 IR Inten -- 24.4815 2.3338 0.9382 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 -0.02 -0.24 0.30 0.07 0.24 -0.28 -0.07 2 1 -0.02 0.49 0.20 -0.20 -0.03 -0.08 0.19 -0.01 0.02 3 1 -0.43 0.12 -0.04 0.11 0.16 0.10 -0.10 -0.18 -0.08 4 6 0.08 0.00 0.02 0.27 -0.33 -0.07 -0.37 0.28 0.05 5 1 -0.09 0.06 0.00 -0.23 -0.06 -0.10 -0.01 0.20 0.09 6 6 -0.08 0.00 -0.02 0.27 0.33 -0.07 0.38 0.29 -0.05 7 6 -0.03 -0.06 0.02 -0.24 -0.30 0.07 -0.24 -0.29 0.07 8 1 0.02 0.49 -0.20 -0.20 0.03 -0.08 -0.19 -0.01 -0.02 9 1 0.09 0.06 0.00 -0.23 0.06 -0.10 0.01 0.20 -0.09 10 1 0.42 0.12 0.04 0.11 -0.16 0.10 0.11 -0.18 0.08 19 20 21 A A A Frequencies -- 2721.5657 2723.6113 2746.5034 Red. masses -- 1.0802 1.0832 1.0829 Frc consts -- 4.7142 4.7343 4.8130 IR Inten -- 34.1553 0.0429 73.8585 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 -0.02 0.04 0.03 0.02 -0.03 -0.02 -0.01 2 1 0.39 -0.02 0.07 -0.42 0.02 -0.08 0.29 -0.01 0.05 3 1 0.11 0.38 0.18 -0.11 -0.39 -0.18 0.05 0.21 0.10 4 6 0.01 0.02 0.01 0.00 -0.02 -0.01 -0.02 -0.04 -0.02 5 1 -0.13 -0.33 -0.16 0.12 0.29 0.14 0.19 0.49 0.24 6 6 0.01 -0.02 0.01 0.00 -0.02 0.01 -0.02 0.04 -0.02 7 6 -0.04 0.03 -0.02 -0.04 0.03 -0.02 -0.03 0.02 -0.01 8 1 0.39 0.02 0.07 0.42 0.02 0.08 0.30 0.01 0.06 9 1 -0.13 0.33 -0.16 -0.12 0.29 -0.14 0.20 -0.51 0.25 10 1 0.11 -0.38 0.18 0.11 -0.38 0.18 0.05 -0.22 0.10 22 23 24 A A A Frequencies -- 2752.5639 2784.5757 2790.6132 Red. masses -- 1.0854 1.0550 1.0544 Frc consts -- 4.8452 4.8196 4.8380 IR Inten -- 128.3569 140.9222 74.7374 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 -0.03 0.04 0.01 -0.03 0.03 0.01 2 1 -0.25 0.01 -0.05 0.49 0.01 0.10 0.48 0.01 0.10 3 1 -0.05 -0.20 -0.10 -0.15 -0.43 -0.21 -0.15 -0.42 -0.21 4 6 0.01 0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.21 -0.54 -0.26 -0.01 -0.04 -0.02 0.00 -0.02 -0.01 6 6 -0.01 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.03 0.02 -0.01 -0.03 -0.03 0.01 0.03 0.04 -0.01 8 1 0.24 0.01 0.04 0.48 -0.01 0.10 -0.49 0.01 -0.10 9 1 0.20 -0.52 0.25 -0.01 0.04 -0.02 0.00 -0.02 0.01 10 1 0.05 -0.20 0.09 -0.15 0.42 -0.21 0.15 -0.43 0.21 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 83.89244 322.56893 390.85925 X 0.99998 0.00000 0.00661 Y 0.00000 1.00000 -0.00001 Z -0.00661 0.00001 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03244 0.26851 0.22160 Rotational constants (GHZ): 21.51256 5.59490 4.61737 Zero-point vibrational energy 206186.2 (Joules/Mol) 49.27969 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 112.66 405.74 620.64 865.70 971.45 (Kelvin) 1317.07 1345.82 1399.97 1494.45 1503.72 1506.17 1635.74 1811.96 1850.25 1911.62 1943.10 2558.63 2574.51 3915.72 3918.66 3951.60 3960.32 4006.38 4015.06 Zero-point correction= 0.078532 (Hartree/Particle) Thermal correction to Energy= 0.083448 Thermal correction to Enthalpy= 0.084392 Thermal correction to Gibbs Free Energy= 0.051318 Sum of electronic and zero-point Energies= 0.124984 Sum of electronic and thermal Energies= 0.129900 Sum of electronic and thermal Enthalpies= 0.130845 Sum of electronic and thermal Free Energies= 0.097770 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.365 16.167 69.611 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.874 Vibrational 50.587 10.206 7.853 Vibration 1 0.600 1.964 3.933 Vibration 2 0.681 1.707 1.522 Vibration 3 0.792 1.402 0.854 Vibration 4 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.248515D-23 -23.604647 -54.351709 Total V=0 0.329287D+13 12.517575 28.822781 Vib (Bot) 0.432227D-35 -35.364288 -81.429283 Vib (Bot) 1 0.263077D+01 0.420082 0.967276 Vib (Bot) 2 0.681055D+00 -0.166818 -0.384112 Vib (Bot) 3 0.403491D+00 -0.394166 -0.907601 Vib (Bot) 4 0.247735D+00 -0.606013 -1.395396 Vib (V=0) 0.572708D+01 0.757933 1.745206 Vib (V=0) 1 0.317786D+01 0.502135 1.156208 Vib (V=0) 2 0.134489D+01 0.128686 0.296311 Vib (V=0) 3 0.114250D+01 0.057856 0.133218 Vib (V=0) 4 0.105801D+01 0.024489 0.056388 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368154D+05 4.566029 10.513671 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010884 0.000029647 0.000013918 2 1 -0.000002433 -0.000000915 -0.000002989 3 1 0.000009786 -0.000002992 0.000000825 4 6 -0.000025761 -0.000035744 -0.000014618 5 1 0.000009305 0.000001048 0.000001901 6 6 0.000015578 0.000031051 -0.000013747 7 6 0.000024240 0.000013582 -0.000012341 8 1 -0.000011187 0.000005378 0.000003814 9 1 -0.000020572 -0.000030831 0.000016417 10 1 -0.000009840 -0.000010224 0.000006820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035744 RMS 0.000016267 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000040465 RMS 0.000010863 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00092 0.01925 0.02098 0.02549 0.02713 Eigenvalues --- 0.04660 0.04743 0.08558 0.08610 0.10479 Eigenvalues --- 0.10541 0.10952 0.11244 0.13356 0.14017 Eigenvalues --- 0.26894 0.26927 0.27509 0.27645 0.28096 Eigenvalues --- 0.28164 0.42689 0.77711 0.78875 Angle between quadratic step and forces= 44.74 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009820 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04112 0.00000 0.00000 0.00001 0.00001 2.04113 R2 2.04308 -0.00001 0.00000 -0.00003 -0.00003 2.04305 R3 2.51987 -0.00003 0.00000 -0.00006 -0.00006 2.51982 R4 2.06687 0.00001 0.00000 0.00005 0.00005 2.06692 R5 2.77936 0.00001 0.00000 0.00002 0.00002 2.77938 R6 2.51983 0.00000 0.00000 -0.00001 -0.00001 2.51982 R7 2.06707 -0.00004 0.00000 -0.00015 -0.00015 2.06692 R8 2.04110 0.00001 0.00000 0.00003 0.00003 2.04113 R9 2.04299 0.00002 0.00000 0.00007 0.00007 2.04305 A1 1.97715 -0.00001 0.00000 -0.00008 -0.00008 1.97708 A2 2.15124 0.00000 0.00000 0.00002 0.00002 2.15126 A3 2.15477 0.00000 0.00000 0.00005 0.00005 2.15483 A4 2.12017 -0.00001 0.00000 -0.00004 -0.00004 2.12013 A5 2.16669 0.00001 0.00000 0.00011 0.00011 2.16680 A6 1.99624 -0.00001 0.00000 -0.00007 -0.00007 1.99617 A7 2.16679 0.00001 0.00000 0.00001 0.00001 2.16680 A8 1.99619 0.00000 0.00000 -0.00002 -0.00002 1.99617 A9 2.12013 0.00000 0.00000 0.00001 0.00001 2.12013 A10 2.15116 0.00001 0.00000 0.00010 0.00010 2.15126 A11 2.15485 0.00000 0.00000 -0.00002 -0.00002 2.15483 A12 1.97716 -0.00001 0.00000 -0.00008 -0.00008 1.97708 D1 0.00175 0.00000 0.00000 -0.00001 -0.00001 0.00174 D2 3.12897 0.00000 0.00000 -0.00004 -0.00004 3.12893 D3 -3.13209 0.00000 0.00000 0.00006 0.00006 -3.13203 D4 -0.00487 0.00000 0.00000 0.00003 0.00003 -0.00484 D5 0.77800 0.00000 0.00000 -0.00002 -0.00002 0.77798 D6 -2.37700 0.00000 0.00000 -0.00010 -0.00010 -2.37710 D7 -2.37705 0.00000 0.00000 -0.00005 -0.00005 -2.37710 D8 0.75114 0.00000 0.00000 -0.00013 -0.00013 0.75101 D9 3.12900 0.00000 0.00000 -0.00007 -0.00007 3.12893 D10 -0.00480 0.00000 0.00000 -0.00004 -0.00004 -0.00484 D11 0.00173 0.00000 0.00000 0.00001 0.00001 0.00174 D12 -3.13207 0.00000 0.00000 0.00004 0.00004 -3.13203 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000296 0.001800 YES RMS Displacement 0.000098 0.001200 YES Predicted change in Energy=-7.829575D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0801 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0812 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3335 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0937 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4708 -DE/DX = 0.0 ! ! R6 R(6,7) 1.3334 -DE/DX = 0.0 ! ! R7 R(6,9) 1.0938 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0801 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0811 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.2825 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.2567 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.4594 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.477 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.1421 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3764 -DE/DX = 0.0 ! ! A7 A(4,6,7) 124.1478 -DE/DX = 0.0 ! ! A8 A(4,6,9) 114.3732 -DE/DX = 0.0 ! ! A9 A(7,6,9) 121.4744 -DE/DX = 0.0 ! ! A10 A(6,7,8) 123.2522 -DE/DX = 0.0 ! ! A11 A(6,7,10) 123.4636 -DE/DX = 0.0 ! ! A12 A(8,7,10) 113.2829 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.1002 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 179.2767 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -179.4556 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -0.279 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 44.5762 -DE/DX = 0.0 ! ! D6 D(1,4,6,9) -136.1919 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -136.1948 -DE/DX = 0.0 ! ! D8 D(5,4,6,9) 43.0371 -DE/DX = 0.0 ! ! D9 D(4,6,7,8) 179.2787 -DE/DX = 0.0 ! ! D10 D(4,6,7,10) -0.2749 -DE/DX = 0.0 ! ! D11 D(9,6,7,8) 0.0991 -DE/DX = 0.0 ! ! D12 D(9,6,7,10) -179.4545 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-285|Freq|RPM6|ZDO|C4H6|HNT14|06-Mar-2018|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-3.9854598151,-0.7909377004,-0.333541123|H,-3.419 577276,-1.7095671292,-0.2831014486|H,-4.9813423882,-0.9238693913,-0.73 28368366|C,-3.4990630413,0.3896042343,0.0509753936|H,-2.4826378554,0.4 883354515,0.4426375135|C,-4.2464516793,1.6541405603,-0.0233669959|C,-5 .5180140243,1.7952656659,0.3524795|H,-6.0497776829,2.7340489694,0.3021 059782|H,-3.6672652827,2.4989198033,-0.4072879761|H,-6.1173339749,0.98 51403062,0.7440055148||Version=EM64W-G09RevD.01|State=1-A|HF=0.0464523 |RMSD=1.345e-009|RMSF=1.627e-005|ZeroPoint=0.0785322|Thermal=0.0834482 |Dipole=0.0483497,0.0286108,0.0001924|DipoleDeriv=-0.3807705,0.0171299 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YOU STAY IN THE FURROW. Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 06 10:17:34 2018.