Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6996. 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 22-Jan-2018 ****************************************** %chk=H:\Chemistry\Year 3\TS Comp\Exercises\Exercise_1\Butadiene_PM6_Level_with_M Os.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 -3.45745 -0.15957 0. H -2.92428 -1.08728 0. H -4.52745 -0.15957 0. C -2.78217 1.0154 0. C -1.54255 1.01064 0. C -1.01064 -0.29255 0. H -3.39137 1.86381 0.17459 H -1.06769 1.81908 0.4227 H 0.15672 -0.11704 0.19111 H -0.59552 -1.17533 -0.09244 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) 1.2396 estimate D2E/DX2 ! ! R5 R(4,7) 1.059 estimate D2E/DX2 ! ! R6 R(5,6) 1.4076 estimate D2E/DX2 ! ! R7 R(5,8) 1.0285 estimate D2E/DX2 ! ! R8 R(6,9) 1.1958 estimate D2E/DX2 ! ! R9 R(6,10) 0.9799 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) 119.6663 estimate D2E/DX2 ! ! A5 A(1,4,7) 114.0777 estimate D2E/DX2 ! ! A6 A(5,4,7) 125.3347 estimate D2E/DX2 ! ! A7 A(4,5,6) 112.4237 estimate D2E/DX2 ! ! A8 A(4,5,8) 117.3027 estimate D2E/DX2 ! ! A9 A(6,5,8) 123.5933 estimate D2E/DX2 ! ! A10 A(5,6,9) 103.474 estimate D2E/DX2 ! ! A11 A(9,6,10) 74.5591 estimate D2E/DX2 ! ! A12 L(5,6,10,9,-1) 178.0331 estimate D2E/DX2 ! ! A13 L(5,6,10,9,-2) 186.0482 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,4,7) -169.5963 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,7) 10.4037 estimate D2E/DX2 ! ! D5 D(1,4,5,6) 0.0 estimate D2E/DX2 ! ! D6 D(1,4,5,8) -152.4496 estimate D2E/DX2 ! ! D7 D(7,4,5,6) 168.3403 estimate D2E/DX2 ! ! D8 D(7,4,5,8) 15.8906 estimate D2E/DX2 ! ! D9 D(4,5,6,9) -170.5412 estimate D2E/DX2 ! ! D10 D(8,5,6,9) -20.1059 estimate D2E/DX2 ! ! D11 D(5,6,9,10) -173.9518 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.457447 -0.159574 0.000000 2 1 0 -2.924283 -1.087279 0.000000 3 1 0 -4.527447 -0.159574 0.000000 4 6 0 -2.782172 1.015403 0.000000 5 6 0 -1.542553 1.010638 0.000000 6 6 0 -1.010638 -0.292553 0.000000 7 1 0 -3.391367 1.863810 0.174591 8 1 0 -1.067693 1.819078 0.422700 9 1 0 0.156716 -0.117035 0.191114 10 1 0 -0.595523 -1.175325 -0.092436 --------------------------------------------------------------------- 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 C 2.244151 2.512058 3.206086 1.239628 0.000000 6 C 2.450419 2.072107 3.519322 2.202063 1.407566 7 H 2.031978 2.992922 2.327068 1.058959 2.043648 8 H 3.131240 3.474552 4.007946 1.940105 1.028466 9 H 3.619462 3.235808 4.688252 3.155313 2.048337 10 H 3.038240 2.332257 4.062059 3.096655 2.384082 6 7 8 9 10 6 C 0.000000 7 H 3.216870 0.000000 8 H 2.154279 2.337310 0.000000 9 H 1.195845 4.063608 2.302465 0.000000 10 H 0.979873 4.138163 3.074860 1.329000 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 -1.235385 -0.627162 0.025077 2 1 0 -0.619976 -1.501574 0.064755 3 1 0 -2.300862 -0.723814 0.042883 4 6 0 -0.669988 0.602311 -0.047651 5 6 0 0.564825 0.709546 -0.068031 6 6 0 1.213193 -0.538388 -0.008681 7 1 0 -1.351820 1.400359 0.092413 8 1 0 0.969038 1.579075 0.303820 9 1 0 2.361884 -0.248147 0.153533 10 1 0 1.705868 -1.383736 -0.061687 --------------------------------------------------------------------- Rotational constants (GHZ): 18.0080252 8.0896835 5.6079906 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.334540080029 -1.185164586665 0.047388935371 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -1.171584043153 -2.837563842713 0.122369481774 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -4.347999959933 -1.367809720201 0.081037447198 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 -1.266093893774 1.138202337954 -0.090048062464 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 C5 Shell 5 SP 6 bf 11 - 14 1.067365202777 1.340846995377 -0.128559428787 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 C6 Shell 6 SP 6 bf 15 - 18 2.292601953758 -1.017406187301 -0.016405187604 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 19 - 19 -2.554569847948 2.646295733070 0.174635374926 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 H8 Shell 8 S 6 bf 20 - 20 1.831217121854 2.984018435815 0.574136898144 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 4.463314602211 -0.468929135027 0.290135337953 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 3.223623030577 -2.614882827134 -0.116572079094 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 73.1766010650 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.203636554326 A.U. after 15 cycles NFock= 14 Conv=0.17D-08 -V/T= 1.0154 ********************************************************************** 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 -- -1.11802 -0.92119 -0.85398 -0.69155 -0.63454 Alpha occ. eigenvalues -- -0.56144 -0.48716 -0.45620 -0.44498 -0.39511 Alpha occ. eigenvalues -- -0.32080 Alpha virt. eigenvalues -- -0.00632 0.08123 0.14292 0.18902 0.19587 Alpha virt. eigenvalues -- 0.22244 0.23342 0.23933 0.24422 0.24970 Alpha virt. eigenvalues -- 0.25965 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.11802 -0.92119 -0.85398 -0.69155 -0.63454 1 1 C 1S 0.32477 -0.43555 0.41456 -0.22961 0.17951 2 1PX 0.11055 0.03595 -0.02429 -0.04036 -0.38598 3 1PY 0.12755 -0.10743 -0.08268 0.29596 -0.11739 4 1PZ -0.00406 0.00376 -0.00031 -0.01022 0.04272 5 2 H 1S 0.14138 -0.12957 0.24298 -0.25559 0.00667 6 3 H 1S 0.09743 -0.21664 0.21441 -0.10986 0.35026 7 4 C 1S 0.54880 -0.28252 -0.16462 0.32159 -0.10909 8 1PX 0.14538 0.24398 -0.21254 -0.26037 -0.20928 9 1PY -0.07497 0.11270 -0.27620 0.24948 0.24068 10 1PZ 0.01591 -0.01125 -0.00042 0.01668 0.07121 11 5 C 1S 0.52936 0.29844 -0.27700 -0.22483 0.12222 12 1PX -0.15187 0.22908 0.17027 -0.17128 0.30473 13 1PY -0.08580 -0.07007 -0.23772 0.08079 0.41207 14 1PZ 0.02832 0.02368 -0.02372 -0.01888 0.12122 15 6 C 1S 0.28996 0.47980 0.40161 0.13874 -0.06771 16 1PX -0.10097 0.09850 0.11890 0.27584 0.22457 17 1PY 0.11915 0.08205 -0.15603 -0.29314 0.06314 18 1PZ 0.00069 0.00257 -0.00170 0.00655 0.04939 19 7 H 1S 0.18325 -0.16474 -0.10920 0.37034 0.15985 20 8 H 1S 0.19389 0.16657 -0.20249 -0.11576 0.40616 21 9 H 1S 0.09383 0.26385 0.21698 0.18369 0.13221 22 10 H 1S 0.09190 0.25176 0.32337 0.30735 -0.00587 6 7 8 9 10 O O O O O Eigenvalues -- -0.56144 -0.48716 -0.45620 -0.44498 -0.39511 1 1 C 1S -0.05657 0.04330 -0.07545 -0.02664 0.05095 2 1PX -0.13360 0.48594 0.04709 -0.34496 0.09443 3 1PY 0.43458 0.14823 -0.36613 0.15124 -0.15123 4 1PZ -0.02235 0.16755 0.20724 0.28375 0.01641 5 2 H 1S -0.33327 0.13038 0.23419 -0.25154 0.10000 6 3 H 1S 0.02606 -0.35882 -0.04424 0.25472 -0.03845 7 4 C 1S 0.02047 0.00341 0.00190 -0.03184 0.07713 8 1PX -0.33565 -0.19170 -0.14883 0.28951 0.16699 9 1PY -0.19496 -0.26093 0.44107 -0.11023 0.03188 10 1PZ 0.01561 0.32936 0.28867 0.41870 -0.00960 11 5 C 1S 0.01514 -0.07504 -0.07328 -0.01391 -0.08214 12 1PX 0.35014 0.18843 0.06635 -0.27477 -0.20764 13 1PY -0.30630 0.21588 -0.30346 -0.11323 -0.04814 14 1PZ -0.00232 0.36958 0.19237 0.39201 -0.01091 15 6 C 1S 0.07119 -0.08240 0.14313 0.01694 -0.17235 16 1PX -0.07442 0.07605 -0.25575 -0.02874 0.55065 17 1PY 0.47041 -0.06332 0.15976 -0.10205 0.41060 18 1PZ 0.00234 0.20945 0.11970 0.26496 0.16906 19 7 H 1S 0.06237 -0.03452 0.38046 -0.20421 -0.03158 20 8 H 1S -0.06763 0.25577 -0.17887 -0.08898 -0.19491 21 9 H 1S 0.05372 0.03844 -0.08310 -0.01382 0.49759 22 10 H 1S -0.25809 0.00223 -0.09999 0.05232 -0.22349 11 12 13 14 15 O V V V V Eigenvalues -- -0.32080 -0.00632 0.08123 0.14292 0.18902 1 1 C 1S -0.02587 0.00604 0.01546 -0.03091 0.21403 2 1PX -0.03522 0.01176 0.00498 -0.02448 0.18080 3 1PY -0.04224 0.06213 0.01315 0.06498 0.44408 4 1PZ -0.56716 0.57924 -0.43190 -0.01161 -0.02781 5 2 H 1S 0.00169 0.00457 -0.00530 0.04060 0.12329 6 3 H 1S 0.01209 -0.00538 0.00525 0.00504 0.06399 7 4 C 1S 0.00627 -0.00602 -0.03553 -0.07844 -0.04999 8 1PX -0.04290 -0.04368 0.05197 -0.13192 0.17709 9 1PY 0.02706 0.00640 -0.01269 0.02979 0.50994 10 1PZ -0.37697 -0.32057 0.60901 0.03899 -0.01941 11 5 C 1S -0.04744 0.05110 0.08362 -0.18387 -0.10402 12 1PX -0.04110 0.05524 0.08469 -0.30391 0.10433 13 1PY -0.04499 0.08302 0.09844 0.26095 0.30551 14 1PZ 0.37286 -0.41951 -0.54088 -0.04915 0.08579 15 6 C 1S 0.05133 0.03245 -0.00292 0.20845 0.22895 16 1PX -0.12569 -0.09998 -0.03440 -0.52150 0.01667 17 1PY -0.03901 -0.05860 -0.04720 -0.03919 0.20155 18 1PZ 0.60259 0.59343 0.32983 -0.11346 -0.01589 19 7 H 1S 0.01106 -0.01332 0.03110 -0.10278 -0.27939 20 8 H 1S 0.03382 -0.01266 -0.09143 0.12083 -0.27931 21 9 H 1S -0.01085 -0.00629 -0.00466 0.56278 -0.19472 22 10 H 1S -0.01820 -0.00897 0.00138 -0.31316 -0.00095 16 17 18 19 20 V V V V V Eigenvalues -- 0.19587 0.22244 0.23342 0.23933 0.24422 1 1 C 1S 0.01782 -0.07886 -0.15710 -0.43508 -0.24730 2 1PX 0.20033 0.34434 0.06053 0.32140 -0.19973 3 1PY 0.18154 -0.14586 0.20269 -0.03246 -0.22543 4 1PZ -0.00053 0.00697 -0.02770 0.00032 0.01634 5 2 H 1S -0.01712 -0.27321 0.26221 0.12819 0.11536 6 3 H 1S 0.22410 0.37397 0.18103 0.56805 -0.01149 7 4 C 1S -0.00286 -0.03048 0.07784 0.08472 0.57366 8 1PX 0.42244 0.25206 -0.08136 -0.27265 0.01546 9 1PY 0.09707 -0.20528 0.25240 -0.06300 -0.11324 10 1PZ -0.06094 -0.02053 0.05735 0.01665 0.01958 11 5 C 1S -0.01674 -0.34900 -0.18957 0.16297 -0.08842 12 1PX 0.45557 -0.05203 -0.10315 -0.03543 0.35748 13 1PY -0.18633 0.15446 -0.46201 0.10757 0.17079 14 1PZ 0.05675 -0.05456 -0.15051 0.03759 0.04670 15 6 C 1S -0.28818 0.36359 0.01190 -0.20375 0.21203 16 1PX -0.13667 0.09808 0.18915 -0.11472 0.07572 17 1PY -0.36759 0.12263 -0.12627 0.16287 -0.19195 18 1PZ -0.03593 0.00652 0.03372 0.00222 -0.01870 19 7 H 1S 0.22841 0.31666 -0.28673 -0.16988 -0.29859 20 8 H 1S -0.07306 0.18568 0.54589 -0.17910 -0.18746 21 9 H 1S 0.36289 -0.22978 -0.08279 0.07508 -0.05129 22 10 H 1S -0.10661 -0.19125 -0.16078 0.30479 -0.33184 21 22 V V Eigenvalues -- 0.24970 0.25965 1 1 C 1S -0.31419 0.07649 2 1PX -0.24321 0.22752 3 1PY 0.34375 -0.02760 4 1PZ -0.00426 0.00074 5 2 H 1S 0.60205 -0.17273 6 3 H 1S 0.01570 0.12199 7 4 C 1S -0.23342 -0.24788 8 1PX 0.10746 -0.29894 9 1PY -0.26771 0.07647 10 1PZ -0.03259 -0.00466 11 5 C 1S 0.08861 0.46217 12 1PX -0.08111 -0.14310 13 1PY 0.10981 -0.04859 14 1PZ 0.03602 0.06743 15 6 C 1S 0.10845 0.15831 16 1PX 0.12185 0.24828 17 1PY -0.02079 -0.39462 18 1PZ -0.01220 -0.01914 19 7 H 1S 0.35842 -0.03311 20 8 H 1S -0.10629 -0.22088 21 9 H 1S -0.08673 -0.04759 22 10 H 1S -0.14219 -0.45199 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.13346 2 1PX -0.01976 1.10015 3 1PY -0.07253 -0.04524 1.05685 4 1PZ 0.01553 0.00284 -0.01059 0.95186 5 2 H 1S 0.56308 0.45576 -0.65810 0.01778 0.83475 6 3 H 1S 0.56051 -0.80967 -0.07498 0.01946 -0.01874 7 4 C 1S 0.28617 0.20140 0.42781 -0.04401 0.00215 8 1PX -0.20224 -0.03324 -0.28406 0.09574 -0.00347 9 1PY -0.46341 -0.28078 -0.52155 0.02898 0.02148 10 1PZ 0.01711 0.02540 0.06093 0.89974 -0.00352 11 5 C 1S -0.00099 -0.01070 0.02416 0.00018 -0.01928 12 1PX -0.00668 0.00228 0.00571 -0.00875 0.01545 13 1PY 0.02166 -0.00182 -0.01234 -0.02068 0.00808 14 1PZ -0.00776 -0.00379 0.02349 0.01356 -0.00850 15 6 C 1S -0.04256 -0.01330 -0.01196 -0.03336 0.03628 16 1PX 0.01889 -0.01427 0.02448 0.08217 -0.06050 17 1PY 0.00032 -0.00674 -0.02843 0.03490 -0.03461 18 1PZ -0.01674 -0.01735 -0.05323 -0.40382 0.00769 19 7 H 1S -0.00106 0.00044 -0.00589 0.01729 0.07834 20 8 H 1S 0.05186 0.03248 0.06048 -0.04380 0.01174 21 9 H 1S 0.03592 0.03174 -0.02577 0.00545 0.01319 22 10 H 1S -0.01488 -0.01287 0.03369 0.00801 0.01541 6 7 8 9 10 6 3 H 1S 0.87008 7 4 C 1S -0.01187 1.06173 8 1PX 0.00893 -0.03894 1.04506 9 1PY 0.01200 0.05711 -0.03592 1.05860 10 1PZ -0.00215 -0.00974 0.00971 0.00127 1.03056 11 5 C 1S 0.04928 0.31977 0.49221 0.05144 -0.04530 12 1PX -0.05258 -0.52802 -0.59507 -0.08964 0.00581 13 1PY -0.01649 -0.02725 -0.03723 0.12558 -0.04211 14 1PZ 0.00134 -0.03190 -0.01709 -0.02609 0.41883 15 6 C 1S 0.01621 -0.00520 -0.00715 0.00901 0.00246 16 1PX -0.01050 0.00448 0.00550 0.01576 -0.00410 17 1PY 0.00071 0.02226 0.00956 0.00806 0.00257 18 1PZ 0.00722 0.01204 0.01877 0.00881 -0.02132 19 7 H 1S -0.01611 0.54552 -0.51206 0.63036 0.06487 20 8 H 1S -0.01204 -0.00339 -0.00492 0.00220 0.02340 21 9 H 1S -0.01373 0.05142 0.04586 0.00071 -0.01210 22 10 H 1S 0.01304 0.00214 0.01390 -0.00064 0.00392 11 12 13 14 15 11 5 C 1S 1.06384 12 1PX 0.05138 1.01906 13 1PY 0.08157 0.04897 0.98958 14 1PZ -0.03285 -0.00384 0.02291 0.96680 15 6 C 1S 0.30846 0.27557 -0.49924 0.04760 1.12878 16 1PX -0.23704 -0.10127 0.37509 -0.13278 -0.12243 17 1PY 0.34823 0.30269 -0.37848 -0.06116 -0.09324 18 1PZ -0.12889 -0.14064 -0.07206 0.86624 0.00928 19 7 H 1S -0.01015 0.00782 -0.00059 0.00193 0.07017 20 8 H 1S 0.58528 0.38801 0.65198 0.21158 -0.01282 21 9 H 1S 0.01405 0.02685 -0.02727 -0.00096 0.31937 22 10 H 1S -0.02772 -0.03892 0.07110 -0.01454 0.65190 16 17 18 19 20 16 1PX 1.11426 17 1PY 0.12814 1.13309 18 1PZ 0.01552 0.05519 1.04518 19 7 H 1S -0.05429 0.05328 -0.00823 0.85599 20 8 H 1S -0.01351 -0.04182 0.03213 -0.00829 0.86749 21 9 H 1S 0.83723 0.33836 0.16052 -0.00682 -0.04883 22 10 H 1S 0.12019 -0.68648 -0.09022 -0.01021 0.06103 21 22 21 9 H 1S 0.87180 22 10 H 1S 0.16738 0.80105 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.13346 2 1PX 0.00000 1.10015 3 1PY 0.00000 0.00000 1.05685 4 1PZ 0.00000 0.00000 0.00000 0.95186 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.83475 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 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 0.87008 7 4 C 1S 0.00000 1.06173 8 1PX 0.00000 0.00000 1.04506 9 1PY 0.00000 0.00000 0.00000 1.05860 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.03056 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 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 C 1S 1.06384 12 1PX 0.00000 1.01906 13 1PY 0.00000 0.00000 0.98958 14 1PZ 0.00000 0.00000 0.00000 0.96680 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 1.12878 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 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 1PX 1.11426 17 1PY 0.00000 1.13309 18 1PZ 0.00000 0.00000 1.04518 19 7 H 1S 0.00000 0.00000 0.00000 0.85599 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86749 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 0.87180 22 10 H 1S 0.00000 0.80105 Gross orbital populations: 1 1 1 C 1S 1.13346 2 1PX 1.10015 3 1PY 1.05685 4 1PZ 0.95186 5 2 H 1S 0.83475 6 3 H 1S 0.87008 7 4 C 1S 1.06173 8 1PX 1.04506 9 1PY 1.05860 10 1PZ 1.03056 11 5 C 1S 1.06384 12 1PX 1.01906 13 1PY 0.98958 14 1PZ 0.96680 15 6 C 1S 1.12878 16 1PX 1.11426 17 1PY 1.13309 18 1PZ 1.04518 19 7 H 1S 0.85599 20 8 H 1S 0.86749 21 9 H 1S 0.87180 22 10 H 1S 0.80105 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.242316 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.834747 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.870080 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.195949 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.039278 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.421303 7 H 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 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.855994 0.000000 0.000000 0.000000 8 H 0.000000 0.867486 0.000000 0.000000 9 H 0.000000 0.000000 0.871799 0.000000 10 H 0.000000 0.000000 0.000000 0.801048 Mulliken charges: 1 1 C -0.242316 2 H 0.165253 3 H 0.129920 4 C -0.195949 5 C -0.039278 6 C -0.421303 7 H 0.144006 8 H 0.132514 9 H 0.128201 10 H 0.198952 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.052857 4 C -0.051942 5 C 0.093236 6 C -0.094150 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8422 Y= 0.0775 Z= 0.4852 Tot= 0.9751 N-N= 7.317660106497D+01 E-N=-1.189316795355D+02 KE=-1.324429250901D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.118021 -1.087807 2 O -0.921189 -0.909186 3 O -0.853978 -0.837450 4 O -0.691554 -0.673558 5 O -0.634536 -0.601274 6 O -0.561441 -0.493942 7 O -0.487156 -0.451542 8 O -0.456203 -0.430342 9 O -0.444983 -0.421000 10 O -0.395115 -0.398419 11 O -0.320803 -0.317626 12 V -0.006316 -0.260388 13 V 0.081230 -0.201151 14 V 0.142924 -0.226816 15 V 0.189016 -0.158230 16 V 0.195867 -0.154645 17 V 0.222439 -0.200771 18 V 0.233421 -0.182515 19 V 0.239334 -0.196611 20 V 0.244219 -0.164352 21 V 0.249701 -0.193784 22 V 0.259653 -0.142886 Total kinetic energy from orbitals=-1.324429250901D+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 -0.031319976 0.001785599 -0.003400750 2 1 -0.010000858 -0.014155067 -0.002031702 3 1 -0.005228775 -0.007219010 0.000768731 4 6 -0.299290669 -0.006881134 -0.003352288 5 6 0.261831608 -0.103875877 0.015083507 6 6 0.096594833 0.123657632 0.009274186 7 1 -0.013056704 0.028269159 -0.004056032 8 1 0.038593883 0.030233847 0.000439113 9 1 -0.009656194 0.006124634 0.004054554 10 1 -0.028467148 -0.057939784 -0.016779319 ------------------------------------------------------------------- Cartesian Forces: Max 0.299290669 RMS 0.082316665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.358901248 RMS 0.070059989 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 --- 0.00961 0.01989 0.02681 0.02681 0.03599 Eigenvalues --- 0.04124 0.04210 0.06461 0.15141 0.15844 Eigenvalues --- 0.16000 0.16000 0.16000 0.22037 0.22271 Eigenvalues --- 0.24971 0.37230 0.37230 0.38661 0.43014 Eigenvalues --- 0.44389 0.51409 0.53930 0.87190 RFO step: Lambda=-2.01746323D-01 EMin= 9.60796333D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.543 Iteration 1 RMS(Cart)= 0.16814147 RMS(Int)= 0.00484349 Iteration 2 RMS(Cart)= 0.00594281 RMS(Int)= 0.00066781 Iteration 3 RMS(Cart)= 0.00000659 RMS(Int)= 0.00066779 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00066779 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00729 0.00000 0.00689 0.00689 2.02890 R2 2.02201 0.00523 0.00000 0.00494 0.00494 2.02695 R3 2.56096 0.04018 0.00000 0.02942 0.02942 2.59038 R4 2.34256 0.35890 0.00000 0.18141 0.18141 2.52397 R5 2.00114 0.02949 0.00000 0.02720 0.02720 2.02834 R6 2.65991 -0.04442 0.00000 -0.03734 -0.03734 2.62258 R7 1.94352 0.04177 0.00000 0.03587 0.03587 1.97939 R8 2.25982 -0.00788 0.00000 -0.00947 -0.00947 2.25035 R9 1.85169 0.04172 0.00000 0.03163 0.03163 1.88332 A1 2.09241 -0.01546 0.00000 -0.02320 -0.02320 2.06922 A2 2.09836 0.01633 0.00000 0.02450 0.02450 2.12285 A3 2.09241 -0.00087 0.00000 -0.00130 -0.00130 2.09111 A4 2.08857 0.06788 0.00000 0.08756 0.08748 2.17605 A5 1.99103 -0.02737 0.00000 -0.03343 -0.03349 1.95754 A6 2.18750 -0.03839 0.00000 -0.05008 -0.05019 2.13731 A7 1.96216 0.08817 0.00000 0.11570 0.11434 2.07650 A8 2.04732 -0.01550 0.00000 -0.00938 -0.01042 2.03690 A9 2.15711 -0.05104 0.00000 -0.06486 -0.06674 2.09037 A10 1.80596 0.02002 0.00000 0.04564 0.04564 1.85160 A11 1.30130 0.03810 0.00000 0.07276 0.07276 1.37407 A12 3.10726 0.05811 0.00000 0.11840 0.11840 3.22567 A13 3.24715 0.00263 0.00000 0.00674 0.00674 3.25390 D1 0.00000 0.00170 0.00000 0.00397 0.00413 0.00413 D2 -2.96001 -0.00525 0.00000 -0.01239 -0.01256 -2.97257 D3 3.14159 0.00280 0.00000 0.00658 0.00674 -3.13485 D4 0.18158 -0.00415 0.00000 -0.00978 -0.00994 0.17163 D5 0.00000 0.00855 0.00000 0.02012 0.02127 0.02127 D6 -2.66075 -0.01853 0.00000 -0.04067 -0.04153 -2.70228 D7 2.93809 0.01946 0.00000 0.04275 0.04361 2.98170 D8 0.27734 -0.00762 0.00000 -0.01804 -0.01919 0.25816 D9 -2.97651 -0.02150 0.00000 -0.04250 -0.04108 -3.01759 D10 -0.35091 0.02264 0.00000 0.04530 0.04389 -0.30703 D11 -3.03603 0.00263 0.00000 0.00674 0.00674 -3.02929 Item Value Threshold Converged? Maximum Force 0.358901 0.000450 NO RMS Force 0.070060 0.000300 NO Maximum Displacement 0.499125 0.001800 NO RMS Displacement 0.166138 0.001200 NO Predicted change in Energy=-8.969609D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.614227 -0.166238 0.001582 2 1 0 -3.188408 -1.151710 0.017051 3 1 0 -4.682238 -0.069440 -0.020526 4 6 0 -2.828126 0.956719 0.006448 5 6 0 -1.492656 0.949401 0.025597 6 6 0 -0.826828 -0.268219 0.016222 7 1 0 -3.401499 1.851627 0.156350 8 1 0 -1.022968 1.795919 0.425529 9 1 0 0.325527 -0.015472 0.178335 10 1 0 -0.410985 -1.165002 -0.110619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073647 0.000000 3 H 1.072616 1.845060 0.000000 4 C 1.370770 2.139016 2.119307 0.000000 5 C 2.397143 2.700059 3.348671 1.335628 0.000000 6 C 2.789303 2.521432 3.860705 2.346436 1.387808 7 H 2.034941 3.014108 2.315616 1.073354 2.115371 8 H 3.277868 3.680286 4.131439 2.034326 1.047447 9 H 3.946598 3.696592 5.012002 3.304576 2.064000 10 H 3.357213 2.780388 4.410439 3.218381 2.378921 6 7 8 9 10 6 C 0.000000 7 H 3.338011 0.000000 8 H 2.113450 2.394363 0.000000 9 H 1.190833 4.168605 2.271713 0.000000 10 H 0.996611 4.256113 3.070673 1.395480 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 -1.420822 -0.577660 0.026114 2 1 0 -0.943206 -1.536936 0.092364 3 1 0 -2.492671 -0.538030 0.017591 4 6 0 -0.695335 0.582902 -0.049892 5 6 0 0.638784 0.646197 -0.054465 6 6 0 1.367973 -0.533508 -0.003565 7 1 0 -1.313017 1.454190 0.056951 8 1 0 1.068876 1.538540 0.285960 9 1 0 2.507609 -0.211883 0.122419 10 1 0 1.828807 -1.413466 -0.084435 --------------------------------------------------------------------- Rotational constants (GHZ): 19.4935638 6.5368445 4.9121737 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 71.4663408538 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Chemistry\Year 3\TS Comp\Exercises\Exercise_1\Butadiene_PM6_Level_with_MOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999865 0.002129 0.000955 0.016255 Ang= 1.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.128277221642 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 1.0098 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 0.013017265 0.021753163 -0.003354522 2 1 -0.003069635 -0.004343308 -0.002699526 3 1 -0.003132842 -0.005187780 0.001613066 4 6 -0.147432365 -0.028480557 -0.001153786 5 6 0.107129906 -0.093829725 0.017166698 6 6 0.061846098 0.110743034 0.006849878 7 1 -0.001708962 0.020200929 -0.005072359 8 1 0.020896248 0.023110461 -0.002912346 9 1 -0.016001630 0.003733042 0.003274568 10 1 -0.031544082 -0.047699259 -0.013711671 ------------------------------------------------------------------- Cartesian Forces: Max 0.147432365 RMS 0.046598968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.142484316 RMS 0.031206139 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= -7.54D-02 DEPred=-8.97D-02 R= 8.40D-01 TightC=F SS= 1.41D+00 RLast= 3.14D-01 DXNew= 5.0454D-01 9.4057D-01 Trust test= 8.40D-01 RLast= 3.14D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.27151393 RMS(Int)= 0.03479701 Iteration 2 RMS(Cart)= 0.04762246 RMS(Int)= 0.00345662 Iteration 3 RMS(Cart)= 0.00042016 RMS(Int)= 0.00344979 Iteration 4 RMS(Cart)= 0.00000091 RMS(Int)= 0.00344979 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02890 0.00273 0.01378 0.00000 0.01378 2.04268 R2 2.02695 0.00262 0.00989 0.00000 0.00989 2.03684 R3 2.59038 -0.01390 0.05885 0.00000 0.05885 2.64923 R4 2.52397 0.14248 0.36282 0.00000 0.36282 2.88679 R5 2.02834 0.01705 0.05440 0.00000 0.05440 2.08275 R6 2.62258 -0.05170 -0.07467 0.00000 -0.07467 2.54791 R7 1.97939 0.02694 0.07174 0.00000 0.07174 2.05113 R8 2.25035 -0.01425 -0.01894 0.00000 -0.01894 2.23141 R9 1.88332 0.03150 0.06326 0.00000 0.06326 1.94658 A1 2.06922 -0.00679 -0.04640 0.00000 -0.04640 2.02281 A2 2.12285 0.00250 0.04900 0.00000 0.04899 2.17184 A3 2.09111 0.00429 -0.00260 0.00000 -0.00261 2.08851 A4 2.17605 0.00755 0.17495 0.00000 0.17442 2.35046 A5 1.95754 0.00609 -0.06699 0.00000 -0.06746 1.89008 A6 2.13731 -0.01281 -0.10039 0.00000 -0.10104 2.03627 A7 2.07650 0.02446 0.22867 0.00000 0.22070 2.29720 A8 2.03690 -0.00042 -0.02085 0.00000 -0.02793 2.00896 A9 2.09037 -0.01552 -0.13348 0.00000 -0.14260 1.94778 A10 1.85160 0.01975 0.09128 0.00000 0.09128 1.94289 A11 1.37407 0.03686 0.14553 0.00000 0.14553 1.51959 A12 3.22567 0.05661 0.23681 0.00000 0.23681 3.46248 A13 3.25390 0.00147 0.01349 0.00000 0.01349 3.26739 D1 0.00413 -0.00018 0.00826 0.00000 0.00910 0.01323 D2 -2.97257 -0.00443 -0.02512 0.00000 -0.02596 -2.99853 D3 -3.13485 0.00069 0.01349 0.00000 0.01433 -3.12052 D4 0.17163 -0.00356 -0.01989 0.00000 -0.02073 0.15091 D5 0.02127 0.00528 0.04254 0.00000 0.04775 0.06902 D6 -2.70228 -0.01202 -0.08306 0.00000 -0.08675 -2.78903 D7 2.98170 0.01191 0.08722 0.00000 0.09091 3.07262 D8 0.25816 -0.00539 -0.03838 0.00000 -0.04360 0.21456 D9 -3.01759 -0.01053 -0.08217 0.00000 -0.07474 -3.09233 D10 -0.30703 0.01137 0.08778 0.00000 0.08034 -0.22668 D11 -3.02929 0.00147 0.01349 0.00000 0.01349 -3.01580 Item Value Threshold Converged? Maximum Force 0.142484 0.000450 NO RMS Force 0.031206 0.000300 NO Maximum Displacement 0.971196 0.001800 NO RMS Displacement 0.309889 0.001200 NO Predicted change in Energy=-2.799047D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.901555 -0.177632 0.004100 2 1 0 -3.702343 -1.239536 0.037354 3 1 0 -4.940094 0.104949 -0.053682 4 6 0 -2.912296 0.815534 0.022597 5 6 0 -1.385504 0.809809 0.072758 6 6 0 -0.492426 -0.199956 0.046678 7 1 0 -3.407055 1.794709 0.128182 8 1 0 -0.932482 1.735168 0.414221 9 1 0 0.612438 0.201094 0.159571 10 1 0 -0.081090 -1.126551 -0.135811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080940 0.000000 3 H 1.077847 1.829742 0.000000 4 C 1.401911 2.201751 2.150050 0.000000 5 C 2.703750 3.093350 3.626007 1.527626 0.000000 6 C 3.409468 3.374075 4.459237 2.624418 1.348293 7 H 2.037169 3.049933 2.288793 1.102143 2.249393 8 H 3.555615 4.082037 4.351724 2.217827 1.085410 9 H 4.532520 4.550570 5.557458 3.580509 2.090417 10 H 3.939032 3.627151 5.013308 3.436934 2.344032 6 7 8 9 10 6 C 0.000000 7 H 3.532761 0.000000 8 H 2.018277 2.491761 0.000000 9 H 1.180809 4.323993 2.192032 0.000000 10 H 1.030086 4.434580 3.035925 1.526721 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 -1.745229 -0.488193 0.024582 2 1 0 -1.537833 -1.543692 0.131066 3 1 0 -2.786660 -0.216582 -0.033759 4 6 0 -0.762935 0.509400 -0.047964 5 6 0 0.764528 0.516181 -0.026639 6 6 0 1.664175 -0.487618 0.003662 7 1 0 -1.262645 1.490780 -0.004358 8 1 0 1.217182 1.466536 0.238018 9 1 0 2.768047 -0.073026 0.066045 10 1 0 2.078671 -1.422636 -0.118859 --------------------------------------------------------------------- Rotational constants (GHZ): 23.9977095 4.6238929 3.8847374 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 68.8340949923 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Chemistry\Year 3\TS Comp\Exercises\Exercise_1\Butadiene_PM6_Level_with_MOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999837 0.003709 0.001503 0.017584 Ang= 2.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.983528646508E-01 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 1.0076 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 0.067185958 0.039950754 -0.001284235 2 1 0.000990386 0.004414431 -0.002526632 3 1 0.001162283 -0.001941007 0.002029764 4 6 -0.022859491 -0.043651657 0.004863171 5 6 -0.037259726 -0.046567594 0.014718324 6 6 0.038697699 0.061892718 -0.003027347 7 1 0.015044512 0.004654305 -0.005393113 8 1 -0.008501231 0.012738498 -0.005795398 9 1 -0.024241164 -0.002215961 0.003070230 10 1 -0.030219226 -0.029274487 -0.006654764 ------------------------------------------------------------------- Cartesian Forces: Max 0.067185958 RMS 0.026250040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.078960201 RMS 0.023407051 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00961 0.01989 0.02681 0.02682 0.03517 Eigenvalues --- 0.03709 0.04210 0.06302 0.15574 0.15955 Eigenvalues --- 0.15998 0.16000 0.16217 0.22054 0.22282 Eigenvalues --- 0.25147 0.37230 0.37258 0.38669 0.41924 Eigenvalues --- 0.43764 0.49972 0.55049 0.65642 RFO step: Lambda=-4.62786318D-02 EMin= 9.61361896D-03 Quartic linear search produced a step of -0.24104. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.935 Iteration 1 RMS(Cart)= 0.21674501 RMS(Int)= 0.02729131 Iteration 2 RMS(Cart)= 0.03999616 RMS(Int)= 0.00184980 Iteration 3 RMS(Cart)= 0.00177803 RMS(Int)= 0.00053189 Iteration 4 RMS(Cart)= 0.00000523 RMS(Int)= 0.00053187 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04268 -0.00423 -0.00332 -0.00526 -0.00858 2.03410 R2 2.03684 -0.00174 -0.00238 -0.00130 -0.00368 2.03316 R3 2.64923 -0.07896 -0.01418 -0.09614 -0.11033 2.53890 R4 2.88679 -0.06140 -0.08746 -0.00162 -0.08908 2.79772 R5 2.08275 -0.00314 -0.01311 0.00458 -0.00853 2.07422 R6 2.54791 -0.03308 0.01800 -0.07191 -0.05391 2.49400 R7 2.05113 0.00549 -0.01729 0.02151 0.00421 2.05534 R8 2.23141 -0.02314 0.00457 -0.06374 -0.05917 2.17223 R9 1.94658 0.01545 -0.01525 0.03261 0.01736 1.96394 A1 2.02281 0.00007 0.01119 -0.00493 0.00625 2.02906 A2 2.17184 -0.00340 -0.01181 -0.01168 -0.02349 2.14836 A3 2.08851 0.00332 0.00063 0.01658 0.01721 2.10571 A4 2.35046 -0.02778 -0.04204 -0.07089 -0.11283 2.23763 A5 1.89008 0.03000 0.01626 0.09933 0.11569 2.00577 A6 2.03627 -0.00212 0.02435 -0.02564 -0.00117 2.03510 A7 2.29720 -0.01973 -0.05320 -0.03443 -0.08658 2.21062 A8 2.00896 -0.00287 0.00673 -0.01029 -0.00264 2.00633 A9 1.94778 0.02364 0.03437 0.06319 0.09880 2.04657 A10 1.94289 0.01570 -0.02200 0.15425 0.13224 2.07513 A11 1.51959 0.03079 -0.03508 0.22067 0.18559 1.70519 A12 3.46248 0.04649 -0.05708 0.37492 0.31784 3.78031 A13 3.26739 -0.00024 -0.00325 -0.00062 -0.00387 3.26351 D1 0.01323 -0.00099 -0.00219 -0.00998 -0.01225 0.00097 D2 -2.99853 -0.00316 0.00626 -0.04008 -0.03375 -3.03227 D3 -3.12052 -0.00061 -0.00345 -0.00474 -0.00827 -3.12879 D4 0.15091 -0.00278 0.00500 -0.03484 -0.02976 0.12114 D5 0.06902 0.00256 -0.01151 0.02857 0.01622 0.08524 D6 -2.78903 -0.00661 0.02091 -0.06982 -0.04821 -2.83724 D7 3.07262 0.00639 -0.02191 0.06693 0.04432 3.11694 D8 0.21456 -0.00277 0.01051 -0.03145 -0.02011 0.19445 D9 -3.09233 -0.00240 0.01802 -0.03734 -0.02063 -3.11296 D10 -0.22668 0.00348 -0.01937 0.04982 0.03177 -0.19492 D11 -3.01580 -0.00024 -0.00325 -0.00062 -0.00387 -3.01967 Item Value Threshold Converged? Maximum Force 0.078960 0.000450 NO RMS Force 0.023407 0.000300 NO Maximum Displacement 0.933771 0.001800 NO RMS Displacement 0.245774 0.001200 NO Predicted change in Energy=-3.344400D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.703506 -0.191264 0.003143 2 1 0 -3.344564 -1.205747 0.027968 3 1 0 -4.770084 -0.065178 -0.060673 4 6 0 -2.888351 0.876243 0.035115 5 6 0 -1.409707 0.897479 0.105840 6 6 0 -0.603620 -0.146557 0.061171 7 1 0 -3.398075 1.845293 0.112007 8 1 0 -0.978738 1.846691 0.416039 9 1 0 0.529458 0.022048 0.156308 10 1 0 -0.575221 -1.161420 -0.160949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076398 0.000000 3 H 1.075899 1.827803 0.000000 4 C 1.343529 2.131400 2.106269 0.000000 5 C 2.541145 2.858898 3.499510 1.480487 0.000000 6 C 3.100751 2.938666 4.169040 2.503357 1.319766 7 H 2.062208 3.052667 2.358417 1.097628 2.202725 8 H 3.427550 3.881379 4.272798 2.175659 1.087640 9 H 4.241101 4.065956 5.304699 3.525019 2.128212 10 H 3.279374 2.776133 4.336897 3.088865 2.237545 6 7 8 9 10 6 C 0.000000 7 H 3.432059 0.000000 8 H 2.059048 2.438365 0.000000 9 H 1.149497 4.330323 2.381478 0.000000 10 H 1.039275 4.133199 3.089413 1.649716 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 -1.567415 -0.514658 0.027363 2 1 0 -1.211798 -1.526173 0.122273 3 1 0 -2.634818 -0.387717 -0.018429 4 6 0 -0.747655 0.547294 -0.045574 5 6 0 0.732409 0.565351 -0.015135 6 6 0 1.533071 -0.483674 0.001227 7 1 0 -1.251494 1.522353 -0.031640 8 1 0 1.174998 1.533384 0.208447 9 1 0 2.668893 -0.314772 0.053417 10 1 0 1.551757 -1.512952 -0.141357 --------------------------------------------------------------------- Rotational constants (GHZ): 21.8451236 5.4933253 4.3983395 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 70.2653572140 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Chemistry\Year 3\TS Comp\Exercises\Exercise_1\Butadiene_PM6_Level_with_MOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000160 -0.001886 -0.000116 Ang= -0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.607772457091E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 1.0046 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 0.015419776 0.007107504 -0.001999366 2 1 -0.001228187 -0.002063169 -0.001787322 3 1 -0.002697882 -0.003602546 0.001456527 4 6 -0.002957334 -0.003766644 0.003824981 5 6 -0.027658220 -0.005820528 0.014847707 6 6 0.058719199 0.009082685 -0.006429329 7 1 0.007472267 0.004233470 -0.004306660 8 1 -0.001709970 0.008009976 -0.004976484 9 1 -0.022004311 0.002931086 0.002697061 10 1 -0.023355340 -0.016111835 -0.003327115 ------------------------------------------------------------------- Cartesian Forces: Max 0.058719199 RMS 0.014665848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026273204 RMS 0.009367448 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 3 4 DE= -3.76D-02 DEPred=-3.34D-02 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 4.83D-01 DXNew= 8.4853D-01 1.4477D+00 Trust test= 1.12D+00 RLast= 4.83D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00959 0.01989 0.02679 0.02682 0.03474 Eigenvalues --- 0.03624 0.04210 0.06296 0.15086 0.15807 Eigenvalues --- 0.15991 0.15999 0.16280 0.18911 0.22043 Eigenvalues --- 0.24280 0.37228 0.37298 0.38620 0.42228 Eigenvalues --- 0.45634 0.49767 0.56302 0.64502 RFO step: Lambda=-1.11584172D-02 EMin= 9.59433215D-03 Quartic linear search produced a step of 0.54370. Iteration 1 RMS(Cart)= 0.14764775 RMS(Int)= 0.02655191 Iteration 2 RMS(Cart)= 0.04108713 RMS(Int)= 0.00241318 Iteration 3 RMS(Cart)= 0.00203270 RMS(Int)= 0.00117607 Iteration 4 RMS(Cart)= 0.00000537 RMS(Int)= 0.00117606 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00117606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03410 0.00149 -0.00467 0.01067 0.00600 2.04010 R2 2.03316 0.00217 -0.00200 0.01046 0.00846 2.04162 R3 2.53890 -0.00806 -0.05998 0.03971 -0.02027 2.51863 R4 2.79772 -0.01588 -0.04843 0.00998 -0.03846 2.75926 R5 2.07422 -0.00003 -0.00464 0.00323 -0.00141 2.07280 R6 2.49400 0.01164 -0.02931 0.07142 0.04211 2.53611 R7 2.05534 0.00489 0.00229 0.01169 0.01398 2.06932 R8 2.17223 -0.02104 -0.03217 -0.08132 -0.11349 2.05874 R9 1.96394 0.01581 0.00944 0.03334 0.04278 2.00672 A1 2.02906 -0.00395 0.00340 -0.03509 -0.03170 1.99737 A2 2.14836 -0.00004 -0.01277 0.01108 -0.00169 2.14666 A3 2.10571 0.00399 0.00935 0.02406 0.03341 2.13912 A4 2.23763 -0.01078 -0.06134 -0.00885 -0.07057 2.16706 A5 2.00577 0.01425 0.06290 0.03839 0.10096 2.10674 A6 2.03510 -0.00328 -0.00064 -0.02572 -0.02678 2.00832 A7 2.21062 -0.00582 -0.04707 0.00863 -0.04140 2.16922 A8 2.00633 -0.00140 -0.00143 -0.00189 -0.00635 1.99998 A9 2.04657 0.00843 0.05372 0.01459 0.06543 2.11200 A10 2.07513 0.00589 0.07190 0.03594 0.10784 2.18297 A11 1.70519 0.02038 0.10091 0.11991 0.22082 1.92601 A12 3.78031 0.02627 0.17281 0.15585 0.32866 4.10897 A13 3.26351 -0.00135 -0.00211 -0.09506 -0.09717 3.16634 D1 0.00097 -0.00034 -0.00666 0.00162 -0.00421 -0.00323 D2 -3.03227 -0.00259 -0.01835 -0.04128 -0.06046 -3.09273 D3 -3.12879 -0.00026 -0.00450 -0.00285 -0.00652 -3.13531 D4 0.12114 -0.00250 -0.01618 -0.04575 -0.06277 0.05838 D5 0.08524 0.00228 0.00882 0.03746 0.04611 0.13135 D6 -2.83724 -0.00548 -0.02621 -0.08152 -0.10583 -2.94307 D7 3.11694 0.00547 0.02410 0.08437 0.10656 -3.05968 D8 0.19445 -0.00229 -0.01093 -0.03461 -0.04538 0.14907 D9 -3.11296 -0.00296 -0.01122 -0.05030 -0.06364 3.10659 D10 -0.19492 0.00383 0.01727 0.06926 0.08865 -0.10627 D11 -3.01967 -0.00135 -0.00211 -0.09506 -0.09717 -3.11684 Item Value Threshold Converged? Maximum Force 0.026273 0.000450 NO RMS Force 0.009367 0.000300 NO Maximum Displacement 0.733917 0.001800 NO RMS Displacement 0.177644 0.001200 NO Predicted change in Energy=-1.505859D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.584272 -0.212353 -0.005651 2 1 0 -3.137732 -1.195215 0.002412 3 1 0 -4.661692 -0.211517 -0.085523 4 6 0 -2.869409 0.910227 0.066092 5 6 0 -1.413313 0.950022 0.167108 6 6 0 -0.617993 -0.125115 0.054655 7 1 0 -3.364590 1.888354 0.100884 8 1 0 -1.000270 1.934119 0.412175 9 1 0 0.470456 -0.105834 0.096935 10 1 0 -0.963593 -1.115100 -0.113120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079574 0.000000 3 H 1.080377 1.815998 0.000000 4 C 1.332803 2.123427 2.119805 0.000000 5 C 2.468607 2.757315 3.459040 1.460138 0.000000 6 C 2.968175 2.738052 4.047050 2.478092 1.342051 7 H 2.114848 3.093471 2.475213 1.096881 2.166180 8 H 3.385113 3.811743 4.272876 2.159122 1.095039 9 H 4.057424 3.770240 5.136477 3.491135 2.160634 10 H 2.773889 2.178680 3.806988 2.786790 2.132019 6 7 8 9 10 6 C 0.000000 7 H 3.405877 0.000000 8 H 2.124713 2.385164 0.000000 9 H 1.089440 4.322543 2.534525 0.000000 10 H 1.061912 3.851145 3.094352 1.766136 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 -1.478562 -0.525691 0.022326 2 1 0 -1.052999 -1.513885 0.110930 3 1 0 -2.557749 -0.506298 -0.024505 4 6 0 -0.738032 0.580939 -0.035528 5 6 0 0.721097 0.594797 0.016948 6 6 0 1.489293 -0.505150 -0.016108 7 1 0 -1.210906 1.569675 -0.079564 8 1 0 1.162732 1.587417 0.153971 9 1 0 2.578704 -0.508364 -0.008941 10 1 0 1.117440 -1.497917 -0.077714 --------------------------------------------------------------------- Rotational constants (GHZ): 20.3379814 6.0011235 4.6403417 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 70.8453687717 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Chemistry\Year 3\TS Comp\Exercises\Exercise_1\Butadiene_PM6_Level_with_MOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000206 -0.001319 0.004327 Ang= -0.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.479585021549E-01 A.U. after 13 cycles NFock= 12 Conv=0.66D-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 -0.003878586 -0.001227758 -0.001669466 2 1 -0.001382843 -0.001603163 -0.000619476 3 1 -0.000115733 -0.001492838 0.000647720 4 6 -0.003420272 0.003869373 0.003271670 5 6 0.011943253 -0.006689759 0.005190644 6 6 0.005032623 0.012673746 -0.000685974 7 1 0.000898328 -0.000882005 -0.002122923 8 1 0.001071811 -0.000473245 -0.003445643 9 1 -0.004860955 0.004122172 0.002084392 10 1 -0.005287626 -0.008296523 -0.002650944 ------------------------------------------------------------------- Cartesian Forces: Max 0.012673746 RMS 0.004593909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009874260 RMS 0.003716675 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 4 5 DE= -1.28D-02 DEPred=-1.51D-02 R= 8.51D-01 TightC=F SS= 1.41D+00 RLast= 5.26D-01 DXNew= 1.4270D+00 1.5770D+00 Trust test= 8.51D-01 RLast= 5.26D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00996 0.01966 0.02679 0.02683 0.03391 Eigenvalues --- 0.03453 0.04210 0.07610 0.14426 0.15848 Eigenvalues --- 0.16015 0.16084 0.16343 0.20771 0.21990 Eigenvalues --- 0.23656 0.37230 0.37283 0.38619 0.42233 Eigenvalues --- 0.47932 0.49099 0.55971 0.65169 RFO step: Lambda=-2.46380358D-03 EMin= 9.95708988D-03 Quartic linear search produced a step of 0.02273. Iteration 1 RMS(Cart)= 0.06458080 RMS(Int)= 0.00397339 Iteration 2 RMS(Cart)= 0.00407591 RMS(Int)= 0.00028022 Iteration 3 RMS(Cart)= 0.00001298 RMS(Int)= 0.00028002 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04010 0.00088 0.00014 0.00240 0.00254 2.04264 R2 2.04162 0.00007 0.00019 0.00049 0.00068 2.04230 R3 2.51863 0.00661 -0.00046 0.00792 0.00746 2.52609 R4 2.75926 0.00795 -0.00087 0.01656 0.01569 2.77495 R5 2.07280 -0.00126 -0.00003 -0.00325 -0.00328 2.06952 R6 2.53611 -0.00974 0.00096 -0.02172 -0.02076 2.51534 R7 2.06932 -0.00079 0.00032 0.00023 0.00054 2.06987 R8 2.05874 -0.00470 -0.00258 -0.02805 -0.03063 2.02811 R9 2.00672 0.00987 0.00097 0.02367 0.02465 2.03137 A1 1.99737 -0.00234 -0.00072 -0.01656 -0.01729 1.98007 A2 2.14666 0.00166 -0.00004 0.01152 0.01147 2.15813 A3 2.13912 0.00068 0.00076 0.00510 0.00585 2.14497 A4 2.16706 0.00463 -0.00160 0.02006 0.01824 2.18530 A5 2.10674 -0.00200 0.00229 -0.00066 0.00142 2.10816 A6 2.00832 -0.00257 -0.00061 -0.01783 -0.01866 1.98966 A7 2.16922 0.00339 -0.00094 0.01621 0.01438 2.18361 A8 1.99998 -0.00045 -0.00014 -0.00518 -0.00620 1.99377 A9 2.11200 -0.00278 0.00149 -0.00683 -0.00623 2.10578 A10 2.18297 -0.00462 0.00245 -0.02279 -0.02034 2.16263 A11 1.92601 0.00456 0.00502 0.04288 0.04790 1.97390 A12 4.10897 -0.00006 0.00747 0.02009 0.02756 4.13653 A13 3.16634 0.00108 -0.00221 0.08477 0.08256 3.24891 D1 -0.00323 0.00026 -0.00010 0.00333 0.00334 0.00011 D2 -3.09273 -0.00109 -0.00137 -0.03464 -0.03612 -3.12885 D3 -3.13531 0.00008 -0.00015 -0.00368 -0.00372 -3.13903 D4 0.05838 -0.00127 -0.00143 -0.04165 -0.04318 0.01519 D5 0.13135 0.00083 0.00105 0.02060 0.02175 0.15310 D6 -2.94307 -0.00184 -0.00241 -0.05035 -0.05262 -2.99570 D7 -3.05968 0.00212 0.00242 0.05702 0.05932 -3.00037 D8 0.14907 -0.00055 -0.00103 -0.01392 -0.01506 0.13402 D9 3.10659 0.00087 -0.00145 0.06985 0.06839 -3.10821 D10 -0.10627 0.00380 0.00202 0.14526 0.14729 0.04103 D11 -3.11684 0.00108 -0.00221 0.08477 0.08256 -3.03428 Item Value Threshold Converged? Maximum Force 0.009874 0.000450 NO RMS Force 0.003717 0.000300 NO Maximum Displacement 0.257325 0.001800 NO RMS Displacement 0.065424 0.001200 NO Predicted change in Energy=-1.315584D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.604052 -0.218472 0.012883 2 1 0 -3.188162 -1.215953 0.034119 3 1 0 -4.681504 -0.203416 -0.069965 4 6 0 -2.865358 0.893651 0.079332 5 6 0 -1.401558 0.932436 0.189312 6 6 0 -0.596843 -0.121372 0.072470 7 1 0 -3.337356 1.881769 0.065814 8 1 0 -0.990976 1.930651 0.375671 9 1 0 0.469438 -0.075939 0.185623 10 1 0 -0.946037 -1.085769 -0.249291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080918 0.000000 3 H 1.080737 1.807244 0.000000 4 C 1.336750 2.134637 2.127024 0.000000 5 C 2.491324 2.798502 3.480723 1.468438 0.000000 6 C 3.009366 2.813274 4.087966 2.485252 1.331063 7 H 2.117767 3.101474 2.484586 1.095144 2.159583 8 H 3.402721 3.852973 4.286354 2.162520 1.095327 9 H 4.079642 3.834140 5.158855 3.474517 2.125432 10 H 2.808199 2.263713 3.842449 2.776669 2.114952 6 7 8 9 10 6 C 0.000000 7 H 3.394558 0.000000 8 H 2.111414 2.367256 0.000000 9 H 1.073231 4.282365 2.489042 0.000000 10 H 1.074955 3.824131 3.080809 1.792338 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 -1.506276 -0.509129 0.029431 2 1 0 -1.121521 -1.513808 0.134148 3 1 0 -2.584878 -0.464846 -0.022039 4 6 0 -0.731134 0.578095 -0.033818 5 6 0 0.736008 0.576622 0.027838 6 6 0 1.502817 -0.510677 -0.011087 7 1 0 -1.171977 1.576132 -0.128266 8 1 0 1.183783 1.573279 0.104729 9 1 0 2.573173 -0.491510 0.065041 10 1 0 1.112929 -1.488713 -0.227792 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7390617 5.8696818 4.5862728 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 70.7505311675 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Chemistry\Year 3\TS Comp\Exercises\Exercise_1\Butadiene_PM6_Level_with_MOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.000185 0.000259 0.004966 Ang= -0.57 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.476454766004E-01 A.U. after 13 cycles NFock= 12 Conv=0.20D-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 0.001037970 0.002250954 -0.000241105 2 1 -0.000319081 0.000078322 -0.000010045 3 1 0.000263817 -0.000261966 0.000402132 4 6 -0.001024042 -0.000598154 -0.001182569 5 6 -0.002986499 0.005616067 0.002142962 6 6 0.001295535 -0.000902980 -0.008654075 7 1 -0.000515578 -0.000701286 -0.000414199 8 1 -0.000182836 -0.000582192 0.002760707 9 1 0.003373144 0.000633589 0.001335579 10 1 -0.000942429 -0.005532354 0.003860612 ------------------------------------------------------------------- Cartesian Forces: Max 0.008654075 RMS 0.002586758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007149563 RMS 0.002295072 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 5 6 DE= -3.13D-04 DEPred=-1.32D-03 R= 2.38D-01 Trust test= 2.38D-01 RLast= 2.40D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01155 0.02587 0.02682 0.02942 0.03405 Eigenvalues --- 0.04187 0.04310 0.07931 0.13461 0.15867 Eigenvalues --- 0.15886 0.16026 0.16291 0.19326 0.21984 Eigenvalues --- 0.24080 0.37225 0.37281 0.38603 0.42027 Eigenvalues --- 0.45040 0.52033 0.56118 0.64040 RFO step: Lambda=-1.52036119D-03 EMin= 1.15489428D-02 Quartic linear search produced a step of -0.42773. Iteration 1 RMS(Cart)= 0.07043173 RMS(Int)= 0.00627537 Iteration 2 RMS(Cart)= 0.00587209 RMS(Int)= 0.00006929 Iteration 3 RMS(Cart)= 0.00002164 RMS(Int)= 0.00006677 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006677 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04264 -0.00020 -0.00109 0.00178 0.00069 2.04333 R2 2.04230 -0.00030 -0.00029 -0.00046 -0.00075 2.04154 R3 2.52609 -0.00227 -0.00319 0.00441 0.00122 2.52732 R4 2.77495 0.00064 -0.00671 0.02013 0.01343 2.78837 R5 2.06952 -0.00041 0.00140 -0.00383 -0.00242 2.06710 R6 2.51534 0.00715 0.00888 -0.01892 -0.01004 2.50530 R7 2.06987 -0.00013 -0.00023 -0.00008 -0.00031 2.06955 R8 2.02811 0.00352 0.01310 -0.01737 -0.00426 2.02385 R9 2.03137 0.00411 -0.01054 0.02849 0.01795 2.04932 A1 1.98007 -0.00035 0.00740 -0.01743 -0.01005 1.97003 A2 2.15813 0.00019 -0.00491 0.01277 0.00786 2.16599 A3 2.14497 0.00017 -0.00250 0.00468 0.00217 2.14714 A4 2.18530 0.00001 -0.00780 0.02324 0.01546 2.20076 A5 2.10816 -0.00083 -0.00061 -0.00686 -0.00744 2.10072 A6 1.98966 0.00082 0.00798 -0.01599 -0.00799 1.98168 A7 2.18361 0.00057 -0.00615 0.01916 0.01321 2.19682 A8 1.99377 -0.00023 0.00265 -0.00754 -0.00468 1.98909 A9 2.10578 -0.00034 0.00266 -0.01201 -0.00914 2.09664 A10 2.16263 -0.00181 0.00870 -0.03503 -0.02633 2.13630 A11 1.97390 -0.00004 -0.02049 0.03738 0.01689 1.99080 A12 4.13653 -0.00184 -0.01179 0.00235 -0.00943 4.12710 A13 3.24891 -0.00500 -0.03532 -0.16486 -0.20018 3.04873 D1 0.00011 0.00000 -0.00143 0.00367 0.00220 0.00230 D2 -3.12885 0.00002 0.01545 -0.03542 -0.01993 3.13440 D3 -3.13903 -0.00034 0.00159 -0.01012 -0.00857 3.13558 D4 0.01519 -0.00032 0.01847 -0.04921 -0.03070 -0.01550 D5 0.15310 -0.00010 -0.00930 0.01919 0.00986 0.16296 D6 -2.99570 0.00052 0.02251 -0.04382 -0.02137 -3.01707 D7 -3.00037 -0.00013 -0.02537 0.05599 0.03067 -2.96969 D8 0.13402 0.00050 0.00644 -0.00703 -0.00056 0.13346 D9 -3.10821 -0.00340 -0.02925 -0.02087 -0.05011 3.12487 D10 0.04103 -0.00407 -0.06300 0.04589 -0.01713 0.02389 D11 -3.03428 -0.00500 -0.03532 -0.16486 -0.20018 3.04873 Item Value Threshold Converged? Maximum Force 0.007150 0.000450 NO RMS Force 0.002295 0.000300 NO Maximum Displacement 0.289949 0.001800 NO RMS Displacement 0.070983 0.001200 NO Predicted change in Energy=-1.213883D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.621455 -0.214919 -0.009804 2 1 0 -3.227906 -1.221939 -0.024211 3 1 0 -4.699210 -0.184229 -0.077857 4 6 0 -2.865914 0.884051 0.090472 5 6 0 -1.394486 0.920834 0.194261 6 6 0 -0.578224 -0.111024 0.031175 7 1 0 -3.328953 1.875073 0.092434 8 1 0 -0.987170 1.918283 0.390649 9 1 0 0.486163 -0.017973 0.104707 10 1 0 -0.925252 -1.130570 -0.095856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081285 0.000000 3 H 1.080338 1.801238 0.000000 4 C 1.337398 2.139950 2.128504 0.000000 5 C 2.508180 2.828540 3.495199 1.475543 0.000000 6 C 3.045279 2.873677 4.123078 2.495439 1.325750 7 H 2.112836 3.100855 2.479381 1.093861 2.159422 8 H 3.413264 3.879949 4.291771 2.165507 1.095161 9 H 4.113931 3.906465 5.191249 3.471351 2.103859 10 H 2.848742 2.305580 3.890842 2.803496 2.124290 6 7 8 9 10 6 C 0.000000 7 H 3.393353 0.000000 8 H 2.101081 2.361090 0.000000 9 H 1.070974 4.258977 2.449808 0.000000 10 H 1.084453 3.853196 3.088045 1.808366 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 -1.527246 -0.499151 0.016008 2 1 0 -1.170433 -1.516264 0.101698 3 1 0 -2.604780 -0.434350 -0.027016 4 6 0 -0.730365 0.574159 -0.024227 5 6 0 0.743891 0.565028 0.036710 6 6 0 1.517613 -0.509227 -0.033582 7 1 0 -1.157535 1.576719 -0.118729 8 1 0 1.192192 1.561380 0.112121 9 1 0 2.586366 -0.449998 0.001690 10 1 0 1.130828 -1.522344 -0.039221 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0875775 5.7573295 4.5289504 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 70.6364184253 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Chemistry\Year 3\TS Comp\Exercises\Exercise_1\Butadiene_PM6_Level_with_MOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000181 0.000219 0.001919 Ang= 0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.475429810467E-01 A.U. after 13 cycles NFock= 12 Conv=0.22D-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 0.003381844 0.002236560 0.001008431 2 1 0.000415922 0.000751397 0.000192961 3 1 0.000089671 0.000320337 -0.000361680 4 6 0.002207420 -0.002463595 0.000317258 5 6 -0.012631616 0.010316748 -0.002320532 6 6 0.000658687 -0.012077020 0.006073288 7 1 -0.000655921 0.000134237 0.000392334 8 1 -0.000605966 0.000721824 -0.000276814 9 1 0.005625280 -0.001149891 -0.001412700 10 1 0.001514678 0.001209403 -0.003612546 ------------------------------------------------------------------- Cartesian Forces: Max 0.012631616 RMS 0.004232423 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014026163 RMS 0.003245272 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 5 6 7 DE= -1.02D-04 DEPred=-1.21D-03 R= 8.44D-02 Trust test= 8.44D-02 RLast= 2.97D-01 DXMaxT set to 7.14D-01 ITU= -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01538 0.02585 0.02683 0.03120 0.03424 Eigenvalues --- 0.04198 0.05863 0.07915 0.13188 0.15757 Eigenvalues --- 0.15889 0.16035 0.16276 0.19348 0.21986 Eigenvalues --- 0.25079 0.37222 0.37290 0.38565 0.42014 Eigenvalues --- 0.44125 0.55893 0.61787 0.64118 RFO step: Lambda=-3.51000311D-04 EMin= 1.53844721D-02 Quartic linear search produced a step of -0.47785. Iteration 1 RMS(Cart)= 0.03230101 RMS(Int)= 0.00104579 Iteration 2 RMS(Cart)= 0.00102587 RMS(Int)= 0.00001403 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00001403 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04333 -0.00055 -0.00033 -0.00088 -0.00121 2.04212 R2 2.04154 -0.00006 0.00036 -0.00045 -0.00009 2.04145 R3 2.52732 -0.00498 -0.00058 -0.00428 -0.00486 2.52245 R4 2.78837 -0.00556 -0.00642 -0.00539 -0.01180 2.77657 R5 2.06710 0.00040 0.00116 0.00012 0.00128 2.06837 R6 2.50530 0.01403 0.00480 0.01530 0.02010 2.52541 R7 2.06955 0.00038 0.00015 -0.00043 -0.00028 2.06928 R8 2.02385 0.00539 0.00204 0.01487 0.01691 2.04076 R9 2.04932 -0.00120 -0.00858 -0.00112 -0.00969 2.03963 A1 1.97003 0.00067 0.00480 0.00234 0.00714 1.97717 A2 2.16599 -0.00071 -0.00375 -0.00217 -0.00592 2.16007 A3 2.14714 0.00004 -0.00103 -0.00016 -0.00119 2.14595 A4 2.20076 -0.00311 -0.00739 -0.00583 -0.01321 2.18755 A5 2.10072 0.00104 0.00356 -0.00149 0.00207 2.10278 A6 1.98168 0.00208 0.00382 0.00735 0.01117 1.99284 A7 2.19682 -0.00198 -0.00631 -0.00345 -0.00980 2.18702 A8 1.98909 0.00017 0.00224 0.00158 0.00378 1.99287 A9 2.09664 0.00183 0.00437 0.00227 0.00660 2.10324 A10 2.13630 0.00178 0.01258 -0.00086 0.01172 2.14802 A11 1.99080 -0.00187 -0.00807 -0.01110 -0.01917 1.97163 A12 4.12710 -0.00009 0.00451 -0.01196 -0.00745 4.11964 A13 3.04873 0.00356 0.09565 -0.00250 0.09315 3.14188 D1 0.00230 -0.00002 -0.00105 0.00011 -0.00092 0.00138 D2 3.13440 0.00024 0.00952 0.00399 0.01350 -3.13529 D3 3.13558 0.00019 0.00410 0.00007 0.00418 3.13976 D4 -0.01550 0.00045 0.01467 0.00394 0.01860 0.00310 D5 0.16296 -0.00016 -0.00471 -0.00260 -0.00730 0.15567 D6 -3.01707 0.00058 0.01021 0.00973 0.01995 -2.99712 D7 -2.96969 -0.00041 -0.01466 -0.00621 -0.02088 -2.99058 D8 0.13346 0.00034 0.00027 0.00612 0.00636 0.13982 D9 3.12487 0.00230 0.02394 -0.00998 0.01396 3.13883 D10 0.02389 0.00156 0.00819 -0.02298 -0.01480 0.00909 D11 3.04873 0.00356 0.09565 -0.00250 0.09315 -3.14130 Item Value Threshold Converged? Maximum Force 0.014026 0.000450 NO RMS Force 0.003245 0.000300 NO Maximum Displacement 0.117477 0.001800 NO RMS Displacement 0.032432 0.001200 NO Predicted change in Energy=-6.708840D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.608499 -0.212948 -0.000479 2 1 0 -3.196861 -1.212116 0.002584 3 1 0 -4.686017 -0.195258 -0.075753 4 6 0 -2.868222 0.894617 0.083490 5 6 0 -1.403242 0.931592 0.189789 6 6 0 -0.591833 -0.120929 0.049268 7 1 0 -3.342644 1.880989 0.081463 8 1 0 -0.993070 1.926712 0.391157 9 1 0 0.482667 -0.051934 0.132472 10 1 0 -0.934687 -1.123137 -0.158022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080645 0.000000 3 H 1.080289 1.804917 0.000000 4 C 1.334826 2.133746 2.125456 0.000000 5 C 2.491853 2.801356 3.480936 1.469296 0.000000 6 C 3.018479 2.824718 4.096766 2.492880 1.336387 7 H 2.112336 3.097543 2.477936 1.094537 2.162029 8 H 3.401763 3.854858 4.284696 2.162424 1.095014 9 H 4.096492 3.860288 5.174862 3.482358 2.127737 10 H 2.828875 2.269612 3.865256 2.805034 2.135984 6 7 8 9 10 6 C 0.000000 7 H 3.402304 0.000000 8 H 2.114406 2.370337 0.000000 9 H 1.079924 4.286233 2.481886 0.000000 10 H 1.079324 3.857510 3.099450 1.800211 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 -1.508634 -0.509834 0.022104 2 1 0 -1.125799 -1.515941 0.116862 3 1 0 -2.587032 -0.465893 -0.024281 4 6 0 -0.734774 0.576543 -0.029705 5 6 0 0.733268 0.577882 0.030986 6 6 0 1.509511 -0.508623 -0.022734 7 1 0 -1.180669 1.572019 -0.120346 8 1 0 1.177773 1.574930 0.116801 9 1 0 2.587617 -0.465470 0.022659 10 1 0 1.131877 -1.515454 -0.115598 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7493447 5.8397207 4.5646124 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 70.6793903624 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Chemistry\Year 3\TS Comp\Exercises\Exercise_1\Butadiene_PM6_Level_with_MOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000184 -0.000142 -0.003151 Ang= 0.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.468820250620E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-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 0.000010056 -0.000176443 0.000131291 2 1 -0.000100897 -0.000077827 -0.000004324 3 1 -0.000069960 -0.000190507 -0.000009277 4 6 0.001044056 0.000423446 0.000077609 5 6 0.000373861 -0.001085021 -0.000617660 6 6 -0.000937993 0.001749170 0.000432068 7 1 -0.000122735 -0.000000939 -0.000129658 8 1 0.000087295 -0.000431378 0.000276338 9 1 0.000226267 0.000245949 -0.000017953 10 1 -0.000509949 -0.000456449 -0.000138433 ------------------------------------------------------------------- Cartesian Forces: Max 0.001749170 RMS 0.000519857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001982583 RMS 0.000435976 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 8 DE= -6.61D-04 DEPred=-6.71D-04 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 1.46D-01 DXNew= 1.2000D+00 4.3782D-01 Trust test= 9.85D-01 RLast= 1.46D-01 DXMaxT set to 7.14D-01 ITU= 1 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01542 0.02644 0.02682 0.03247 0.03417 Eigenvalues --- 0.04174 0.06174 0.08010 0.13760 0.15711 Eigenvalues --- 0.15896 0.16018 0.16276 0.19745 0.21985 Eigenvalues --- 0.24442 0.37227 0.37298 0.38599 0.42160 Eigenvalues --- 0.45083 0.55451 0.63986 0.70025 RFO step: Lambda=-1.81327069D-05 EMin= 1.54214270D-02 Quartic linear search produced a step of -0.01566. Iteration 1 RMS(Cart)= 0.00460632 RMS(Int)= 0.00000859 Iteration 2 RMS(Cart)= 0.00001076 RMS(Int)= 0.00000150 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04212 0.00003 0.00002 0.00010 0.00012 2.04224 R2 2.04145 0.00007 0.00000 0.00021 0.00022 2.04167 R3 2.52245 0.00045 0.00008 0.00079 0.00086 2.52332 R4 2.77657 -0.00076 0.00018 -0.00174 -0.00156 2.77501 R5 2.06837 0.00005 -0.00002 0.00010 0.00008 2.06846 R6 2.52541 -0.00198 -0.00031 -0.00250 -0.00282 2.52259 R7 2.06928 -0.00031 0.00000 -0.00073 -0.00073 2.06855 R8 2.04076 0.00024 -0.00026 0.00151 0.00125 2.04201 R9 2.03963 0.00061 0.00015 0.00124 0.00139 2.04101 A1 1.97717 -0.00021 -0.00011 -0.00132 -0.00143 1.97574 A2 2.16007 0.00004 0.00009 0.00005 0.00014 2.16021 A3 2.14595 0.00018 0.00002 0.00126 0.00128 2.14723 A4 2.18755 -0.00038 0.00021 -0.00243 -0.00222 2.18533 A5 2.10278 0.00006 -0.00003 0.00022 0.00019 2.10297 A6 1.99284 0.00031 -0.00017 0.00220 0.00203 1.99487 A7 2.18702 -0.00035 0.00015 -0.00207 -0.00192 2.18510 A8 1.99287 0.00043 -0.00006 0.00256 0.00250 1.99537 A9 2.10324 -0.00008 -0.00010 -0.00043 -0.00054 2.10270 A10 2.14802 -0.00007 -0.00018 0.00032 0.00013 2.14815 A11 1.97163 0.00038 0.00030 0.00275 0.00305 1.97468 A12 4.11964 0.00030 0.00012 0.00307 0.00319 4.12283 A13 3.14188 0.00002 -0.00146 0.00426 0.00280 3.14469 D1 0.00138 0.00000 0.00001 0.00007 0.00008 0.00146 D2 -3.13529 0.00001 -0.00021 0.00067 0.00045 -3.13483 D3 3.13976 -0.00001 -0.00007 -0.00014 -0.00020 3.13956 D4 0.00310 0.00001 -0.00029 0.00046 0.00017 0.00327 D5 0.15567 0.00004 0.00011 0.00016 0.00028 0.15594 D6 -2.99712 0.00024 -0.00031 0.00667 0.00636 -2.99075 D7 -2.99058 0.00002 0.00033 -0.00040 -0.00008 -2.99066 D8 0.13982 0.00023 -0.00010 0.00610 0.00601 0.14583 D9 3.13883 0.00006 -0.00022 0.00123 0.00101 3.13984 D10 0.00909 -0.00016 0.00023 -0.00568 -0.00544 0.00365 D11 -3.14130 0.00002 -0.00146 0.00426 0.00280 -3.13850 Item Value Threshold Converged? Maximum Force 0.001983 0.000450 NO RMS Force 0.000436 0.000300 NO Maximum Displacement 0.015825 0.001800 NO RMS Displacement 0.004611 0.001200 NO Predicted change in Energy=-9.241919D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.605526 -0.213308 0.000014 2 1 0 -3.192060 -1.211781 0.004886 3 1 0 -4.683205 -0.199240 -0.075359 4 6 0 -2.867178 0.896221 0.082297 5 6 0 -1.403026 0.932960 0.188672 6 6 0 -0.594787 -0.120259 0.049293 7 1 0 -3.343385 1.881778 0.078897 8 1 0 -0.990663 1.925786 0.394744 9 1 0 0.480484 -0.053718 0.133101 10 1 0 -0.943062 -1.120852 -0.160576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080707 0.000000 3 H 1.080403 1.804215 0.000000 4 C 1.335283 2.134295 2.126697 0.000000 5 C 2.490086 2.798988 3.480109 1.468471 0.000000 6 C 3.012579 2.817662 4.091080 2.489594 1.334896 7 H 2.112895 3.098143 2.479828 1.094581 2.162706 8 H 3.401329 3.852592 4.286210 2.163085 1.094629 9 H 4.091290 3.852938 5.169943 3.480202 2.127023 10 H 2.817471 2.256910 3.852960 2.798177 2.133467 6 7 8 9 10 6 C 0.000000 7 H 3.400561 0.000000 8 H 2.112429 2.374235 0.000000 9 H 1.080583 4.286146 2.480154 0.000000 10 H 1.080058 3.851582 3.097200 1.803192 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 -1.506288 -0.509540 0.022670 2 1 0 -1.122359 -1.515193 0.118520 3 1 0 -2.584922 -0.468309 -0.023373 4 6 0 -0.733476 0.578086 -0.030373 5 6 0 0.733737 0.578005 0.030390 6 6 0 1.505949 -0.509569 -0.022678 7 1 0 -1.180422 1.573080 -0.121665 8 1 0 1.181317 1.572773 0.121608 9 1 0 2.584808 -0.469716 0.023533 10 1 0 1.122051 -1.514523 -0.118677 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7225951 5.8582257 4.5748486 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 70.7036664087 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Chemistry\Year 3\TS Comp\Exercises\Exercise_1\Butadiene_PM6_Level_with_MOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000031 -0.000047 0.000371 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.468728354804E-01 A.U. after 11 cycles NFock= 10 Conv=0.32D-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 0.000000812 0.000184383 0.000156174 2 1 -0.000059819 -0.000031451 -0.000010314 3 1 0.000032569 -0.000055201 0.000002495 4 6 -0.000002682 0.000017797 -0.000081281 5 6 -0.000224174 0.000360466 0.000128966 6 6 0.000481742 -0.000005597 -0.000115616 7 1 -0.000049950 -0.000060478 -0.000140700 8 1 -0.000007895 -0.000069039 0.000134170 9 1 -0.000099764 0.000027515 -0.000011719 10 1 -0.000070840 -0.000368396 -0.000062175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000481742 RMS 0.000154987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000481539 RMS 0.000129213 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -9.19D-06 DEPred=-9.24D-06 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 1.35D-02 DXNew= 1.2000D+00 4.0355D-02 Trust test= 9.94D-01 RLast= 1.35D-02 DXMaxT set to 7.14D-01 ITU= 1 1 -1 0 1 1 0 1 0 Eigenvalues --- 0.01532 0.02648 0.02683 0.03098 0.03322 Eigenvalues --- 0.03727 0.06168 0.08116 0.13566 0.15158 Eigenvalues --- 0.15977 0.15993 0.16312 0.20560 0.22034 Eigenvalues --- 0.26322 0.37245 0.37298 0.38615 0.42165 Eigenvalues --- 0.43413 0.55027 0.64079 0.81071 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-1.06478258D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99362 0.00638 Iteration 1 RMS(Cart)= 0.00211237 RMS(Int)= 0.00000195 Iteration 2 RMS(Cart)= 0.00000312 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04224 0.00001 0.00000 0.00003 0.00003 2.04227 R2 2.04167 -0.00003 0.00000 -0.00006 -0.00006 2.04160 R3 2.52332 -0.00008 -0.00001 -0.00010 -0.00011 2.52321 R4 2.77501 0.00008 0.00001 -0.00010 -0.00009 2.77492 R5 2.06846 -0.00003 0.00000 -0.00010 -0.00010 2.06836 R6 2.52259 0.00048 0.00002 0.00032 0.00034 2.52292 R7 2.06855 -0.00004 0.00000 -0.00024 -0.00023 2.06832 R8 2.04201 -0.00010 -0.00001 -0.00022 -0.00023 2.04178 R9 2.04101 0.00038 -0.00001 0.00123 0.00122 2.04224 A1 1.97574 -0.00008 0.00001 -0.00092 -0.00091 1.97483 A2 2.16021 0.00006 0.00000 0.00045 0.00045 2.16066 A3 2.14723 0.00003 -0.00001 0.00047 0.00046 2.14769 A4 2.18533 0.00008 0.00001 -0.00001 0.00000 2.18533 A5 2.10297 -0.00012 0.00000 -0.00063 -0.00063 2.10234 A6 1.99487 0.00005 -0.00001 0.00064 0.00063 1.99550 A7 2.18510 0.00013 0.00001 0.00027 0.00028 2.18537 A8 1.99537 -0.00004 -0.00002 0.00024 0.00022 1.99560 A9 2.10270 -0.00008 0.00000 -0.00050 -0.00050 2.10220 A10 2.14815 -0.00008 0.00000 -0.00083 -0.00083 2.14732 A11 1.97468 -0.00001 -0.00002 0.00068 0.00066 1.97534 A12 4.12283 -0.00010 -0.00002 -0.00015 -0.00017 4.12266 A13 3.14469 -0.00001 -0.00002 0.00041 0.00039 3.14508 D1 0.00146 -0.00001 0.00000 -0.00035 -0.00035 0.00111 D2 -3.13483 0.00000 0.00000 -0.00024 -0.00024 -3.13507 D3 3.13956 -0.00001 0.00000 -0.00033 -0.00032 3.13924 D4 0.00327 0.00000 0.00000 -0.00021 -0.00022 0.00305 D5 0.15594 0.00015 0.00000 0.00392 0.00391 0.15986 D6 -2.99075 0.00014 -0.00004 0.00417 0.00413 -2.98662 D7 -2.99066 0.00014 0.00000 0.00381 0.00381 -2.98685 D8 0.14583 0.00012 -0.00004 0.00406 0.00403 0.14985 D9 3.13984 -0.00002 -0.00001 -0.00051 -0.00052 3.13933 D10 0.00365 -0.00001 0.00003 -0.00078 -0.00075 0.00290 D11 -3.13850 -0.00001 -0.00002 0.00041 0.00039 -3.13811 Item Value Threshold Converged? Maximum Force 0.000482 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.005835 0.001800 NO RMS Displacement 0.002113 0.001200 NO Predicted change in Energy=-1.605332D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.605731 -0.213006 0.000793 2 1 0 -3.193080 -1.211822 0.007700 3 1 0 -4.683324 -0.199171 -0.075363 4 6 0 -2.867060 0.896347 0.081576 5 6 0 -1.403043 0.932728 0.189285 6 6 0 -0.594391 -0.120229 0.048632 7 1 0 -3.343481 1.881733 0.075809 8 1 0 -0.990590 1.924871 0.397800 9 1 0 0.480636 -0.052709 0.133242 10 1 0 -0.942344 -1.121155 -0.163504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080723 0.000000 3 H 1.080369 1.803660 0.000000 4 C 1.335225 2.134507 2.126876 0.000000 5 C 2.489994 2.799339 3.480155 1.468425 0.000000 6 C 3.013149 2.818942 4.091574 2.489887 1.335073 7 H 2.112424 3.097957 2.479555 1.094530 2.163050 8 H 3.401043 3.852529 4.286224 2.163099 1.094506 9 H 4.091655 3.854282 5.170247 3.480007 2.126611 10 H 2.818752 2.259058 3.853927 2.799091 2.134277 6 7 8 9 10 6 C 0.000000 7 H 3.400895 0.000000 8 H 2.112186 2.375212 0.000000 9 H 1.080464 4.285935 2.478977 0.000000 10 H 1.080706 3.852281 3.097688 1.804025 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 -1.506459 -0.509349 0.023240 2 1 0 -1.123195 -1.515069 0.121200 3 1 0 -2.585037 -0.468544 -0.023685 4 6 0 -0.733484 0.578021 -0.031178 5 6 0 0.733618 0.577878 0.031121 6 6 0 1.506332 -0.509497 -0.023179 7 1 0 -1.180817 1.572565 -0.124837 8 1 0 1.181229 1.572259 0.124904 9 1 0 2.584991 -0.468468 0.023862 10 1 0 1.122791 -1.515063 -0.121467 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7261321 5.8562846 4.5742241 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 70.7009832200 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Chemistry\Year 3\TS Comp\Exercises\Exercise_1\Butadiene_PM6_Level_with_MOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 0.000005 -0.000025 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.468701010126E-01 A.U. after 10 cycles NFock= 9 Conv=0.61D-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 -0.000032766 0.000025550 0.000142430 2 1 -0.000008314 -0.000008929 0.000004482 3 1 0.000010944 -0.000000422 -0.000002506 4 6 -0.000013936 -0.000003427 -0.000083357 5 6 -0.000120576 0.000123147 0.000115265 6 6 0.000181832 -0.000065568 -0.000178929 7 1 0.000003078 0.000002857 -0.000129713 8 1 -0.000014884 0.000006158 0.000130493 9 1 -0.000044053 -0.000048742 -0.000002876 10 1 0.000038675 -0.000030623 0.000004711 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181832 RMS 0.000078047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000239842 RMS 0.000069088 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 Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -2.73D-06 DEPred=-1.61D-06 R= 1.70D+00 TightC=F SS= 1.41D+00 RLast= 8.36D-03 DXNew= 1.2000D+00 2.5077D-02 Trust test= 1.70D+00 RLast= 8.36D-03 DXMaxT set to 7.14D-01 ITU= 1 1 1 -1 0 1 1 0 1 0 Eigenvalues --- 0.00646 0.01575 0.02664 0.02695 0.03296 Eigenvalues --- 0.03487 0.06179 0.08086 0.14391 0.15946 Eigenvalues --- 0.15967 0.16266 0.18409 0.20460 0.22211 Eigenvalues --- 0.26202 0.37246 0.37300 0.38668 0.42183 Eigenvalues --- 0.53002 0.56575 0.64203 0.79044 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-1.02872896D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.38293 -2.28549 -0.09744 Iteration 1 RMS(Cart)= 0.01074207 RMS(Int)= 0.00005117 Iteration 2 RMS(Cart)= 0.00007956 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04227 0.00001 0.00008 0.00005 0.00014 2.04241 R2 2.04160 -0.00001 -0.00013 0.00000 -0.00014 2.04146 R3 2.52321 -0.00001 -0.00018 0.00021 0.00003 2.52324 R4 2.77492 0.00005 -0.00036 -0.00031 -0.00067 2.77425 R5 2.06836 0.00000 -0.00022 0.00007 -0.00016 2.06820 R6 2.52292 0.00024 0.00052 0.00020 0.00072 2.52365 R7 2.06832 0.00002 -0.00062 -0.00003 -0.00065 2.06766 R8 2.04178 -0.00005 -0.00042 0.00023 -0.00019 2.04159 R9 2.04224 0.00001 0.00305 0.00032 0.00338 2.04561 A1 1.97483 -0.00001 -0.00230 -0.00042 -0.00272 1.97212 A2 2.16066 0.00001 0.00108 0.00022 0.00130 2.16196 A3 2.14769 -0.00001 0.00122 0.00020 0.00142 2.14911 A4 2.18533 0.00006 -0.00021 -0.00002 -0.00023 2.18510 A5 2.10234 -0.00003 -0.00148 -0.00022 -0.00171 2.10064 A6 1.99550 -0.00002 0.00170 0.00024 0.00193 1.99743 A7 2.18537 0.00006 0.00048 -0.00002 0.00046 2.18583 A8 1.99560 -0.00005 0.00078 0.00010 0.00088 1.99648 A9 2.10220 -0.00001 -0.00125 -0.00009 -0.00134 2.10087 A10 2.14732 0.00003 -0.00196 0.00064 -0.00133 2.14599 A11 1.97534 -0.00006 0.00187 -0.00028 0.00158 1.97692 A12 4.12266 -0.00003 -0.00010 0.00035 0.00026 4.12292 A13 3.14508 -0.00001 0.00121 0.00003 0.00123 3.14631 D1 0.00111 0.00000 -0.00082 0.00012 -0.00070 0.00041 D2 -3.13507 0.00001 -0.00053 0.00111 0.00058 -3.13449 D3 3.13924 0.00000 -0.00079 -0.00026 -0.00105 3.13818 D4 0.00305 0.00001 -0.00050 0.00073 0.00023 0.00328 D5 0.15986 0.00016 0.00936 0.01092 0.02028 0.18014 D6 -2.98662 0.00013 0.01046 0.01082 0.02129 -2.96534 D7 -2.98685 0.00014 0.00907 0.00999 0.01905 -2.96779 D8 0.14985 0.00012 0.01018 0.00989 0.02006 0.16992 D9 3.13933 -0.00001 -0.00113 0.00031 -0.00082 3.13851 D10 0.00290 0.00001 -0.00231 0.00042 -0.00189 0.00101 D11 -3.13811 -0.00001 0.00121 0.00003 0.00123 -3.13688 Item Value Threshold Converged? Maximum Force 0.000240 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.030046 0.001800 NO RMS Displacement 0.010750 0.001200 NO Predicted change in Energy=-5.694435D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.606214 -0.212338 0.004755 2 1 0 -3.196205 -1.212170 0.023368 3 1 0 -4.683412 -0.199404 -0.075981 4 6 0 -2.866406 0.896821 0.077681 5 6 0 -1.403238 0.932015 0.192270 6 6 0 -0.593285 -0.119516 0.044961 7 1 0 -3.343153 1.881822 0.060365 8 1 0 -0.991000 1.921155 0.413284 9 1 0 0.481160 -0.050891 0.134669 10 1 0 -0.940657 -1.119907 -0.179404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080796 0.000000 3 H 1.080296 1.802041 0.000000 4 C 1.335240 2.135313 2.127635 0.000000 5 C 2.489539 2.800140 3.480173 1.468070 0.000000 6 C 3.014626 2.823039 4.092694 2.490199 1.335455 7 H 2.111350 3.097701 2.479191 1.094447 2.163978 8 H 3.399711 3.851324 4.286030 2.163109 1.094160 9 H 4.092624 3.857975 5.170999 3.479599 2.126118 10 H 2.821842 2.266523 3.855676 2.800321 2.136003 6 7 8 9 10 6 C 0.000000 7 H 3.401083 0.000000 8 H 2.111440 2.378807 0.000000 9 H 1.080365 4.285589 2.476661 0.000000 10 H 1.082492 3.852253 3.098689 1.806378 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 -1.506926 -0.508656 0.026219 2 1 0 -1.125893 -1.514071 0.136094 3 1 0 -2.585251 -0.469372 -0.025858 4 6 0 -0.733181 0.577803 -0.035374 5 6 0 0.733209 0.577405 0.034846 6 6 0 1.507250 -0.509153 -0.025922 7 1 0 -1.181285 1.570750 -0.140607 8 1 0 1.180700 1.570129 0.141800 9 1 0 2.585479 -0.466342 0.026783 10 1 0 1.124137 -1.515490 -0.136830 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7357206 5.8510810 4.5737079 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 70.6945348006 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Chemistry\Year 3\TS Comp\Exercises\Exercise_1\Butadiene_PM6_Level_with_MOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000013 0.000016 -0.000020 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.468616257686E-01 A.U. after 11 cycles NFock= 10 Conv=0.72D-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 -0.000034561 -0.000246523 0.000133610 2 1 0.000144747 0.000082388 0.000027041 3 1 -0.000025250 0.000173309 -0.000013880 4 6 -0.000356373 -0.000231112 -0.000092144 5 6 0.000302103 -0.000413765 0.000156115 6 6 -0.000481834 -0.000383865 -0.000395562 7 1 0.000163502 0.000143771 -0.000136988 8 1 -0.000042241 0.000233968 0.000117442 9 1 -0.000036592 -0.000206887 0.000006871 10 1 0.000366498 0.000848715 0.000197496 ------------------------------------------------------------------- Cartesian Forces: Max 0.000848715 RMS 0.000272348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000942888 RMS 0.000208890 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 5 6 7 8 9 10 11 DE= -8.48D-06 DEPred=-5.69D-06 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 4.10D-02 DXNew= 1.2000D+00 1.2285D-01 Trust test= 1.49D+00 RLast= 4.10D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 -1 0 1 1 0 1 0 Eigenvalues --- 0.00219 0.01599 0.02660 0.02691 0.03307 Eigenvalues --- 0.03531 0.06183 0.08143 0.14264 0.15945 Eigenvalues --- 0.15983 0.16265 0.20279 0.20642 0.22735 Eigenvalues --- 0.26162 0.37252 0.37308 0.38672 0.42204 Eigenvalues --- 0.53583 0.64191 0.73469 0.93231 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-2.28103343D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.47283 4.13710 -3.30466 -0.30528 Iteration 1 RMS(Cart)= 0.01195872 RMS(Int)= 0.00006469 Iteration 2 RMS(Cart)= 0.00009724 RMS(Int)= 0.00000186 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04241 -0.00002 0.00007 0.00008 0.00015 2.04256 R2 2.04146 0.00003 -0.00010 -0.00002 -0.00012 2.04135 R3 2.52324 -0.00006 -0.00015 0.00027 0.00011 2.52335 R4 2.77425 0.00012 -0.00044 -0.00061 -0.00105 2.77320 R5 2.06820 0.00006 -0.00024 0.00013 -0.00011 2.06809 R6 2.52365 -0.00027 -0.00003 0.00043 0.00039 2.52404 R7 2.06766 0.00022 -0.00071 -0.00008 -0.00079 2.06687 R8 2.04159 -0.00005 -0.00034 0.00024 -0.00010 2.04150 R9 2.04561 -0.00094 0.00306 0.00042 0.00349 2.04910 A1 1.97212 0.00023 -0.00228 -0.00064 -0.00292 1.96919 A2 2.16196 -0.00011 0.00098 0.00032 0.00130 2.16325 A3 2.14911 -0.00012 0.00130 0.00032 0.00163 2.15073 A4 2.18510 0.00002 -0.00055 -0.00015 -0.00070 2.18440 A5 2.10064 0.00019 -0.00132 -0.00043 -0.00176 2.09888 A6 1.99743 -0.00022 0.00187 0.00058 0.00244 1.99988 A7 2.18583 -0.00009 0.00018 -0.00007 0.00010 2.18594 A8 1.99648 -0.00009 0.00111 0.00023 0.00133 1.99781 A9 2.10087 0.00018 -0.00127 -0.00016 -0.00143 2.09944 A10 2.14599 0.00022 -0.00225 0.00120 -0.00105 2.14494 A11 1.97692 -0.00018 0.00247 -0.00075 0.00173 1.97865 A12 4.12292 0.00004 0.00022 0.00046 0.00068 4.12359 A13 3.14631 0.00000 0.00162 0.00103 0.00265 3.14896 D1 0.00041 0.00001 -0.00087 0.00002 -0.00084 -0.00043 D2 -3.13449 0.00001 -0.00104 0.00211 0.00107 -3.13343 D3 3.13818 0.00001 -0.00068 -0.00037 -0.00105 3.13714 D4 0.00328 0.00001 -0.00085 0.00171 0.00086 0.00414 D5 0.18014 0.00019 0.00353 0.01843 0.02195 0.20209 D6 -2.96534 0.00011 0.00563 0.01885 0.02449 -2.94084 D7 -2.96779 0.00019 0.00368 0.01645 0.02013 -2.94767 D8 0.16992 0.00011 0.00579 0.01688 0.02267 0.19258 D9 3.13851 0.00000 -0.00112 0.00023 -0.00090 3.13761 D10 0.00101 0.00008 -0.00336 -0.00022 -0.00358 -0.00257 D11 -3.13688 0.00000 0.00162 0.00103 0.00265 -3.13423 Item Value Threshold Converged? Maximum Force 0.000943 0.000450 NO RMS Force 0.000209 0.000300 YES Maximum Displacement 0.033700 0.001800 NO RMS Displacement 0.011964 0.001200 NO Predicted change in Energy=-3.216665D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.606233 -0.211636 0.009183 2 1 0 -3.198677 -1.212226 0.040925 3 1 0 -4.682994 -0.200249 -0.076628 4 6 0 -2.865530 0.897555 0.073100 5 6 0 -1.403497 0.931471 0.195195 6 6 0 -0.592608 -0.118643 0.041185 7 1 0 -3.342883 1.881895 0.043270 8 1 0 -0.991345 1.916842 0.430658 9 1 0 0.481293 -0.049625 0.136317 10 1 0 -0.939933 -1.117796 -0.197237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080875 0.000000 3 H 1.080235 1.800309 0.000000 4 C 1.335301 2.136164 2.128559 0.000000 5 C 2.488642 2.800340 3.479910 1.467514 0.000000 6 C 3.015229 2.826219 4.092895 2.489950 1.335664 7 H 2.110305 3.097480 2.479031 1.094386 2.165088 8 H 3.397896 3.849061 4.285754 2.163184 1.093741 9 H 4.092710 3.860429 5.170869 3.478846 2.125665 10 H 2.823630 2.273226 3.855767 2.800472 2.137379 6 7 8 9 10 6 C 0.000000 7 H 3.400907 0.000000 8 H 2.110422 2.383490 0.000000 9 H 1.080314 4.285294 2.474326 0.000000 10 H 1.084337 3.850994 3.099343 1.808903 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 -1.506979 -0.507921 0.029581 2 1 0 -1.128009 -1.512683 0.152568 3 1 0 -2.585033 -0.470784 -0.028099 4 6 0 -0.732665 0.577717 -0.040116 5 6 0 0.732730 0.576955 0.038701 6 6 0 1.507685 -0.508814 -0.028753 7 1 0 -1.181788 1.568752 -0.157672 8 1 0 1.180297 1.567402 0.161043 9 1 0 2.585506 -0.464966 0.030049 10 1 0 1.124400 -1.515343 -0.154363 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7418758 5.8485148 4.5751695 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 70.6922280654 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Chemistry\Year 3\TS Comp\Exercises\Exercise_1\Butadiene_PM6_Level_with_MOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000007 0.000012 0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.468584639483E-01 A.U. after 10 cycles NFock= 9 Conv=0.86D-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 -0.000058667 -0.000494533 0.000108775 2 1 0.000304093 0.000175289 0.000045912 3 1 -0.000051641 0.000365819 -0.000019702 4 6 -0.000903577 -0.000495960 -0.000094606 5 6 0.000733463 -0.000797063 0.000352456 6 6 -0.000968128 -0.000890915 -0.000791672 7 1 0.000353698 0.000278044 -0.000165303 8 1 -0.000079636 0.000528448 0.000075355 9 1 -0.000059240 -0.000374063 0.000045713 10 1 0.000729635 0.001704934 0.000443071 ------------------------------------------------------------------- Cartesian Forces: Max 0.001704934 RMS 0.000564230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001902129 RMS 0.000414028 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 5 6 7 8 9 10 11 12 DE= -3.16D-06 DEPred=-3.22D-06 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 4.56D-02 DXNew= 1.2000D+00 1.3672D-01 Trust test= 9.83D-01 RLast= 4.56D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 1 -1 0 1 1 0 1 0 Eigenvalues --- 0.00198 0.01620 0.02653 0.02690 0.03328 Eigenvalues --- 0.03546 0.06192 0.08130 0.14162 0.15943 Eigenvalues --- 0.15980 0.16265 0.19556 0.20543 0.22482 Eigenvalues --- 0.26340 0.37255 0.37306 0.38667 0.42223 Eigenvalues --- 0.53054 0.64199 0.68220 0.81880 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-7.46438271D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.11043 -6.54044 9.72510 -5.39268 0.09760 Iteration 1 RMS(Cart)= 0.00139928 RMS(Int)= 0.00000262 Iteration 2 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000240 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000240 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04256 -0.00005 -0.00015 0.00017 0.00002 2.04258 R2 2.04135 0.00006 -0.00001 -0.00001 -0.00002 2.04133 R3 2.52335 -0.00015 -0.00056 0.00067 0.00012 2.52347 R4 2.77320 0.00037 0.00044 -0.00047 -0.00003 2.77317 R5 2.06809 0.00010 -0.00007 0.00015 0.00007 2.06816 R6 2.52404 -0.00049 -0.00032 0.00022 -0.00009 2.52394 R7 2.06687 0.00046 0.00007 -0.00006 0.00001 2.06688 R8 2.04150 -0.00008 -0.00070 0.00021 -0.00049 2.04101 R9 2.04910 -0.00190 -0.00125 0.00089 -0.00036 2.04874 A1 1.96919 0.00049 0.00120 -0.00112 0.00008 1.96927 A2 2.16325 -0.00023 -0.00065 0.00064 -0.00001 2.16324 A3 2.15073 -0.00026 -0.00055 0.00048 -0.00007 2.15067 A4 2.18440 0.00007 -0.00022 0.00022 0.00000 2.18440 A5 2.09888 0.00040 0.00049 -0.00055 -0.00005 2.09883 A6 1.99988 -0.00048 -0.00027 0.00031 0.00004 1.99992 A7 2.18594 -0.00017 -0.00016 0.00020 0.00005 2.18598 A8 1.99781 -0.00020 -0.00015 0.00008 -0.00007 1.99774 A9 2.09944 0.00037 0.00031 -0.00028 0.00003 2.09947 A10 2.14494 0.00039 -0.00074 0.00160 0.00086 2.14580 A11 1.97865 -0.00033 -0.00019 -0.00041 -0.00059 1.97806 A12 4.12359 0.00006 -0.00093 0.00119 0.00026 4.12386 A13 3.14896 -0.00002 0.00193 -0.00152 0.00041 3.14937 D1 -0.00043 0.00004 -0.00052 0.00033 -0.00019 -0.00062 D2 -3.13343 0.00000 -0.00163 0.00261 0.00098 -3.13245 D3 3.13714 0.00003 0.00076 -0.00081 -0.00005 3.13708 D4 0.00414 0.00000 -0.00036 0.00147 0.00112 0.00526 D5 0.20209 0.00024 -0.02281 0.02545 0.00264 0.20473 D6 -2.94084 0.00005 -0.02136 0.02476 0.00339 -2.93745 D7 -2.94767 0.00028 -0.02176 0.02328 0.00153 -2.94614 D8 0.19258 0.00009 -0.02031 0.02260 0.00228 0.19487 D9 3.13761 -0.00001 -0.00109 0.00094 -0.00015 3.13746 D10 -0.00257 0.00018 -0.00261 0.00166 -0.00095 -0.00351 D11 -3.13423 -0.00002 0.00193 -0.00152 0.00041 -3.13382 Item Value Threshold Converged? Maximum Force 0.001902 0.000450 NO RMS Force 0.000414 0.000300 NO Maximum Displacement 0.004209 0.001800 NO RMS Displacement 0.001399 0.001200 NO Predicted change in Energy=-2.203557D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.606294 -0.211696 0.009667 2 1 0 -3.198876 -1.212297 0.043153 3 1 0 -4.682989 -0.200221 -0.076852 4 6 0 -2.865439 0.897541 0.072280 5 6 0 -1.403500 0.931449 0.195319 6 6 0 -0.592415 -0.118373 0.040785 7 1 0 -3.342782 1.881903 0.041610 8 1 0 -0.991701 1.916500 0.432753 9 1 0 0.481246 -0.050213 0.136327 10 1 0 -0.939657 -1.117004 -0.199075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080886 0.000000 3 H 1.080227 1.800359 0.000000 4 C 1.335363 2.136222 2.128570 0.000000 5 C 2.488684 2.800389 3.479914 1.467499 0.000000 6 C 3.015484 2.826714 4.093084 2.489922 1.335614 7 H 2.110359 3.097545 2.478998 1.094424 2.165133 8 H 3.397694 3.848738 4.285536 2.163126 1.093746 9 H 4.092689 3.860365 5.170810 3.478885 2.125890 10 H 2.823847 2.274165 3.855901 2.800118 2.137020 6 7 8 9 10 6 C 0.000000 7 H 3.400826 0.000000 8 H 2.110398 2.383646 0.000000 9 H 1.080056 4.285467 2.474955 0.000000 10 H 1.084146 3.850504 3.099043 1.808176 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 -1.507076 -0.507918 0.029997 2 1 0 -1.128223 -1.512535 0.154612 3 1 0 -2.585078 -0.470735 -0.028471 4 6 0 -0.732618 0.577622 -0.040801 5 6 0 0.732706 0.576907 0.039064 6 6 0 1.507831 -0.508639 -0.029039 7 1 0 -1.181724 1.568619 -0.159090 8 1 0 1.179982 1.567221 0.163577 9 1 0 2.585395 -0.465626 0.030349 10 1 0 1.124588 -1.514771 -0.156300 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7442017 5.8477556 4.5751535 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 70.6924211966 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Chemistry\Year 3\TS Comp\Exercises\Exercise_1\Butadiene_PM6_Level_with_MOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 0.000004 -0.000005 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.468560755908E-01 A.U. after 9 cycles NFock= 8 Conv=0.91D-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 -0.000000649 -0.000427755 0.000087833 2 1 0.000301526 0.000184985 0.000034999 3 1 -0.000053672 0.000361544 -0.000009847 4 6 -0.000975655 -0.000554264 -0.000028048 5 6 0.000736828 -0.000729644 0.000424626 6 6 -0.001038033 -0.000918878 -0.000847668 7 1 0.000370162 0.000260714 -0.000207988 8 1 -0.000073718 0.000538504 0.000046955 9 1 0.000052319 -0.000303036 0.000084195 10 1 0.000680892 0.001587830 0.000414942 ------------------------------------------------------------------- Cartesian Forces: Max 0.001587830 RMS 0.000560094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001772471 RMS 0.000393246 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 5 6 7 8 9 10 11 12 13 DE= -2.39D-06 DEPred=-2.20D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 5.58D-03 DXNew= 1.2000D+00 1.6737D-02 Trust test= 1.08D+00 RLast= 5.58D-03 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 1 1 -1 0 1 1 0 1 0 Eigenvalues --- 0.00108 0.01685 0.02652 0.02699 0.03374 Eigenvalues --- 0.04056 0.06379 0.08320 0.12952 0.15531 Eigenvalues --- 0.15965 0.16270 0.17411 0.20578 0.22308 Eigenvalues --- 0.28992 0.37280 0.37317 0.38660 0.42438 Eigenvalues --- 0.48476 0.57421 0.66403 0.78806 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-9.64716358D-06. DidBck=F Rises=F RFO-DIIS coefs: 6.58084 -3.78946 -3.49159 1.70021 0.00000 Iteration 1 RMS(Cart)= 0.04368224 RMS(Int)= 0.00086423 Iteration 2 RMS(Cart)= 0.00131691 RMS(Int)= 0.00000726 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000725 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04258 -0.00006 0.00015 0.00014 0.00029 2.04287 R2 2.04133 0.00006 -0.00006 -0.00023 -0.00029 2.04104 R3 2.52347 -0.00024 0.00080 -0.00042 0.00039 2.52386 R4 2.77317 0.00037 -0.00090 -0.00092 -0.00182 2.77135 R5 2.06816 0.00008 0.00046 0.00010 0.00056 2.06873 R6 2.52394 -0.00043 -0.00105 0.00005 -0.00100 2.52295 R7 2.06688 0.00047 -0.00025 -0.00017 -0.00043 2.06645 R8 2.04101 0.00004 -0.00257 -0.00241 -0.00499 2.03602 R9 2.04874 -0.00177 -0.00150 0.00208 0.00058 2.04932 A1 1.96927 0.00048 -0.00018 -0.00202 -0.00220 1.96707 A2 2.16324 -0.00023 0.00005 0.00099 0.00104 2.16428 A3 2.15067 -0.00025 0.00013 0.00104 0.00116 2.15183 A4 2.18440 0.00006 -0.00084 -0.00033 -0.00119 2.18321 A5 2.09883 0.00041 -0.00055 -0.00114 -0.00171 2.09712 A6 1.99992 -0.00048 0.00133 0.00143 0.00274 2.00266 A7 2.18598 -0.00018 -0.00034 0.00018 -0.00016 2.18582 A8 1.99774 -0.00019 0.00048 0.00026 0.00073 1.99847 A9 2.09947 0.00038 -0.00013 -0.00044 -0.00057 2.09889 A10 2.14580 0.00030 0.00516 0.00126 0.00642 2.15222 A11 1.97806 -0.00028 -0.00292 -0.00203 -0.00495 1.97311 A12 4.12386 0.00003 0.00225 -0.00077 0.00147 4.12533 A13 3.14937 -0.00002 0.00495 0.00084 0.00579 3.15516 D1 -0.00062 0.00004 -0.00139 -0.00153 -0.00291 -0.00354 D2 -3.13245 -0.00002 0.00637 0.00346 0.00983 -3.12262 D3 3.13708 0.00004 -0.00037 -0.00073 -0.00109 3.13599 D4 0.00526 -0.00003 0.00739 0.00427 0.01165 0.01691 D5 0.20473 0.00024 0.01959 0.06479 0.08438 0.28912 D6 -2.93745 0.00003 0.02662 0.06248 0.08911 -2.84834 D7 -2.94614 0.00031 0.01220 0.06004 0.07223 -2.87391 D8 0.19487 0.00009 0.01924 0.05772 0.07696 0.27182 D9 3.13746 -0.00001 -0.00106 -0.00192 -0.00298 3.13448 D10 -0.00351 0.00021 -0.00848 0.00052 -0.00796 -0.01147 D11 -3.13382 -0.00002 0.00495 0.00084 0.00579 -3.12803 Item Value Threshold Converged? Maximum Force 0.001772 0.000450 NO RMS Force 0.000393 0.000300 NO Maximum Displacement 0.126578 0.001800 NO RMS Displacement 0.043701 0.001200 NO Predicted change in Energy=-2.499154D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.608366 -0.210941 0.026151 2 1 0 -3.207746 -1.211490 0.110135 3 1 0 -4.682931 -0.199862 -0.082219 4 6 0 -2.862982 0.896909 0.054616 5 6 0 -1.404668 0.928139 0.206512 6 6 0 -0.588933 -0.113271 0.026246 7 1 0 -3.337269 1.880871 -0.018111 8 1 0 -0.999451 1.902050 0.494756 9 1 0 0.480781 -0.053696 0.140220 10 1 0 -0.930843 -1.101121 -0.262340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081041 0.000000 3 H 1.080073 1.799045 0.000000 4 C 1.335567 2.137122 2.129283 0.000000 5 C 2.487231 2.799713 3.478902 1.466536 0.000000 6 C 3.021013 2.841005 4.096351 2.488487 1.335086 7 H 2.109769 3.097728 2.478783 1.094723 2.166356 8 H 3.389802 3.836487 4.280066 2.162586 1.093520 9 H 4.093760 3.866087 5.170568 3.477317 2.126809 10 H 2.836332 2.309807 3.863014 2.797454 2.135938 6 7 8 9 10 6 C 0.000000 7 H 3.395868 0.000000 8 H 2.109394 2.393507 0.000000 9 H 1.077417 4.283121 2.478250 0.000000 10 H 1.084451 3.839637 3.097892 1.803285 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 -1.509161 -0.505806 0.042377 2 1 0 -1.136011 -1.505248 0.217092 3 1 0 -2.585477 -0.471255 -0.040729 4 6 0 -0.731020 0.574932 -0.058815 5 6 0 0.731162 0.574534 0.054109 6 6 0 1.510733 -0.505232 -0.039854 7 1 0 -1.177960 1.561359 -0.218893 8 1 0 1.172508 1.558919 0.232959 9 1 0 2.584431 -0.468805 0.041825 10 1 0 1.132224 -1.505539 -0.219160 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8090615 5.8283099 4.5793723 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 70.6916400948 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Chemistry\Year 3\TS Comp\Exercises\Exercise_1\Butadiene_PM6_Level_with_MOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000050 0.000134 -0.000104 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.468157646955E-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 0.000278930 -0.000466568 -0.000205904 2 1 0.000447702 0.000326256 -0.000005861 3 1 -0.000129943 0.000509460 0.000088991 4 6 -0.002225709 -0.000897451 0.000576041 5 6 0.001283547 -0.000312145 0.001042775 6 6 -0.001980551 -0.001949028 -0.001766212 7 1 0.000706878 0.000244646 -0.000600162 8 1 -0.000087071 0.000845501 -0.000092245 9 1 0.001226474 0.000177329 0.000480780 10 1 0.000479743 0.001522001 0.000481797 ------------------------------------------------------------------- Cartesian Forces: Max 0.002225709 RMS 0.000946741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001665893 RMS 0.000538768 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 5 6 7 8 9 10 11 12 13 14 DE= -4.03D-05 DEPred=-2.50D-05 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 1.63D-01 DXNew= 1.2000D+00 4.9021D-01 Trust test= 1.61D+00 RLast= 1.63D-01 DXMaxT set to 7.14D-01 ITU= 1 1 1 1 1 1 1 -1 0 1 1 0 1 0 Eigenvalues --- 0.00020 0.01699 0.02688 0.02696 0.03408 Eigenvalues --- 0.04343 0.06316 0.08326 0.12591 0.15452 Eigenvalues --- 0.15966 0.16269 0.18137 0.20812 0.22356 Eigenvalues --- 0.33815 0.37285 0.37431 0.38651 0.42221 Eigenvalues --- 0.51357 0.64824 0.75529 1.30190 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.21425974D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.52728 7.04694 0.00000 -12.92385 5.34962 Iteration 1 RMS(Cart)= 0.10863811 RMS(Int)= 0.02078460 Iteration 2 RMS(Cart)= 0.03265019 RMS(Int)= 0.00046040 Iteration 3 RMS(Cart)= 0.00061525 RMS(Int)= 0.00009657 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00009657 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04287 -0.00014 0.00071 0.00043 0.00113 2.04400 R2 2.04104 0.00013 -0.00042 -0.00058 -0.00100 2.04004 R3 2.52386 -0.00064 0.00180 -0.00046 0.00134 2.52519 R4 2.77135 0.00094 -0.00555 -0.00120 -0.00675 2.76460 R5 2.06873 -0.00005 0.00081 0.00023 0.00104 2.06976 R6 2.52295 0.00014 -0.00212 0.00058 -0.00154 2.52140 R7 2.06645 0.00070 -0.00266 -0.00033 -0.00299 2.06347 R8 2.03602 0.00128 -0.00606 -0.00657 -0.01264 2.02339 R9 2.04932 -0.00167 0.00593 0.00453 0.01045 2.05977 A1 1.96707 0.00071 -0.00817 -0.00468 -0.01285 1.95423 A2 2.16428 -0.00039 0.00334 0.00250 0.00584 2.17012 A3 2.15183 -0.00032 0.00483 0.00218 0.00701 2.15884 A4 2.18321 -0.00003 -0.00467 -0.00007 -0.00496 2.17825 A5 2.09712 0.00073 -0.00548 -0.00278 -0.00849 2.08863 A6 2.00266 -0.00070 0.00994 0.00263 0.01234 2.01499 A7 2.18582 -0.00043 -0.00141 0.00125 -0.00023 2.18559 A8 1.99847 -0.00020 0.00519 -0.00027 0.00485 2.00332 A9 2.09889 0.00063 -0.00377 -0.00097 -0.00481 2.09409 A10 2.15222 -0.00022 0.00903 0.00410 0.01312 2.16535 A11 1.97311 0.00016 -0.00250 -0.00465 -0.00715 1.96596 A12 4.12533 -0.00007 0.00652 -0.00055 0.00597 4.13130 A13 3.15516 -0.00004 0.01964 0.00136 0.02101 3.17616 D1 -0.00354 0.00013 -0.00560 -0.00351 -0.00899 -0.01252 D2 -3.12262 -0.00020 0.01756 0.00874 0.02618 -3.09644 D3 3.13599 0.00006 -0.00327 -0.00240 -0.00555 3.13044 D4 0.01691 -0.00027 0.01989 0.00985 0.02962 0.04653 D5 0.28912 0.00027 0.12229 0.14120 0.26359 0.55270 D6 -2.84834 -0.00019 0.14432 0.13620 0.28067 -2.56767 D7 -2.87391 0.00060 0.10019 0.12947 0.22952 -2.64439 D8 0.27182 0.00014 0.12222 0.12448 0.24660 0.51842 D9 3.13448 -0.00001 -0.00513 -0.00290 -0.00807 3.12641 D10 -0.01147 0.00047 -0.02836 0.00236 -0.02595 -0.03742 D11 -3.12803 -0.00004 0.01964 0.00136 0.02101 -3.10702 Item Value Threshold Converged? Maximum Force 0.001666 0.000450 NO RMS Force 0.000539 0.000300 NO Maximum Displacement 0.390449 0.001800 NO RMS Displacement 0.138505 0.001200 NO Predicted change in Energy=-1.223063D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.621417 -0.202128 0.078176 2 1 0 -3.255095 -1.191490 0.316752 3 1 0 -4.687364 -0.196439 -0.092518 4 6 0 -2.852438 0.887952 0.000545 5 6 0 -1.409354 0.910612 0.239844 6 6 0 -0.570666 -0.094644 -0.017712 7 1 0 -3.310723 1.861181 -0.205422 8 1 0 -1.033315 1.835131 0.682778 9 1 0 0.485619 -0.053061 0.152569 10 1 0 -0.887655 -1.039527 -0.459044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081640 0.000000 3 H 1.079543 1.791375 0.000000 4 C 1.336275 2.141541 2.133429 0.000000 5 C 2.481441 2.798483 3.475828 1.462965 0.000000 6 C 3.054149 2.919091 4.118636 2.484413 1.334269 7 H 2.105755 3.097508 2.478243 1.095272 2.171876 8 H 3.348767 3.772362 4.252109 2.161434 1.091939 9 H 4.110413 3.913556 5.180771 3.471490 2.127723 10 H 2.909174 2.495941 3.909338 2.790478 2.136272 6 7 8 9 10 6 C 0.000000 7 H 3.371705 0.000000 8 H 2.104462 2.444619 0.000000 9 H 1.070731 4.266696 2.480635 0.000000 10 H 1.089982 3.788098 3.096552 1.798074 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 -1.522784 -0.493013 0.078003 2 1 0 -1.181888 -1.465948 0.405314 3 1 0 -2.590827 -0.470576 -0.077540 4 6 0 -0.723344 0.560273 -0.114651 5 6 0 0.723613 0.560891 0.101184 6 6 0 1.527757 -0.489915 -0.070370 7 1 0 -1.156076 1.523127 -0.406673 8 1 0 1.134234 1.511377 0.448023 9 1 0 2.587534 -0.465058 0.080360 10 1 0 1.175576 -1.462342 -0.414485 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1809761 5.7113481 4.5908151 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 70.6503227646 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Chemistry\Year 3\TS Comp\Exercises\Exercise_1\Butadiene_PM6_Level_with_MOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000276 0.001230 -0.000429 Ang= -0.15 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.468727442620E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-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 0.001361295 -0.001071863 -0.000808590 2 1 0.001380125 0.000877815 -0.000252901 3 1 -0.000362705 0.001407837 0.000122739 4 6 -0.007264727 -0.002204258 0.002048293 5 6 0.004013554 -0.000901277 0.002765778 6 6 -0.005668453 -0.005015358 -0.005858379 7 1 0.002100466 0.000447512 -0.001535095 8 1 -0.000315574 0.002451304 -0.000175601 9 1 0.004024217 0.000710472 0.001823102 10 1 0.000731803 0.003297817 0.001870654 ------------------------------------------------------------------- Cartesian Forces: Max 0.007264727 RMS 0.002796258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004287452 RMS 0.001570110 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 15 14 DE= 5.70D-05 DEPred=-1.22D-05 R=-4.66D+00 Trust test=-4.66D+00 RLast= 5.16D-01 DXMaxT set to 3.57D-01 ITU= -1 1 1 1 1 1 1 1 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.64137. Iteration 1 RMS(Cart)= 0.08939700 RMS(Int)= 0.00347808 Iteration 2 RMS(Cart)= 0.00519299 RMS(Int)= 0.00001671 Iteration 3 RMS(Cart)= 0.00001064 RMS(Int)= 0.00001590 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001590 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04400 -0.00039 -0.00073 0.00000 -0.00073 2.04328 R2 2.04004 0.00035 0.00064 0.00000 0.00064 2.04068 R3 2.52519 -0.00241 -0.00086 0.00000 -0.00086 2.52434 R4 2.76460 0.00283 0.00433 0.00000 0.00433 2.76893 R5 2.06976 -0.00019 -0.00067 0.00000 -0.00067 2.06910 R6 2.52140 0.00060 0.00099 0.00000 0.00099 2.52239 R7 2.06347 0.00190 0.00192 0.00000 0.00192 2.06538 R8 2.02339 0.00429 0.00810 0.00000 0.00810 2.03149 R9 2.05977 -0.00383 -0.00670 0.00000 -0.00670 2.05306 A1 1.95423 0.00200 0.00824 0.00000 0.00824 1.96247 A2 2.17012 -0.00123 -0.00375 0.00000 -0.00375 2.16638 A3 2.15884 -0.00076 -0.00450 0.00000 -0.00449 2.15434 A4 2.17825 -0.00068 0.00318 0.00000 0.00322 2.18147 A5 2.08863 0.00242 0.00544 0.00000 0.00548 2.09411 A6 2.01499 -0.00169 -0.00791 0.00000 -0.00787 2.00712 A7 2.18559 -0.00172 0.00015 0.00000 0.00016 2.18575 A8 2.00332 -0.00039 -0.00311 0.00000 -0.00310 2.00022 A9 2.09409 0.00213 0.00308 0.00000 0.00309 2.09718 A10 2.16535 -0.00100 -0.00842 0.00000 -0.00842 2.15693 A11 1.96596 0.00086 0.00459 0.00000 0.00459 1.97055 A12 4.13130 -0.00014 -0.00383 0.00000 -0.00383 4.12747 A13 3.17616 -0.00033 -0.01347 0.00000 -0.01347 3.16269 D1 -0.01252 0.00030 0.00576 0.00000 0.00574 -0.00678 D2 -3.09644 -0.00081 -0.01679 0.00000 -0.01677 -3.11321 D3 3.13044 0.00019 0.00356 0.00000 0.00354 3.13398 D4 0.04653 -0.00091 -0.01900 0.00000 -0.01897 0.02755 D5 0.55270 0.00009 -0.16906 0.00000 -0.16908 0.38363 D6 -2.56767 -0.00102 -0.18001 0.00000 -0.18004 -2.74771 D7 -2.64439 0.00128 -0.14721 0.00000 -0.14718 -2.79157 D8 0.51842 0.00016 -0.15816 0.00000 -0.15814 0.36028 D9 3.12641 -0.00013 0.00518 0.00000 0.00519 3.13159 D10 -0.03742 0.00101 0.01665 0.00000 0.01664 -0.02078 D11 -3.10702 -0.00033 -0.01347 0.00000 -0.01347 -3.12050 Item Value Threshold Converged? Maximum Force 0.004287 0.000450 NO RMS Force 0.001570 0.000300 NO Maximum Displacement 0.249024 0.001800 NO RMS Displacement 0.089047 0.001200 NO Predicted change in Energy=-3.589408D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.611793 -0.208660 0.044968 2 1 0 -3.221654 -1.207311 0.184974 3 1 0 -4.683621 -0.199474 -0.086359 4 6 0 -2.859574 0.895191 0.035118 5 6 0 -1.406138 0.923159 0.218733 6 6 0 -0.583625 -0.107185 0.010079 7 1 0 -3.329662 1.876635 -0.085859 8 1 0 -1.009396 1.881402 0.563571 9 1 0 0.481606 -0.054464 0.144870 10 1 0 -0.918550 -1.081704 -0.334126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081256 0.000000 3 H 1.079883 1.796303 0.000000 4 C 1.335821 2.138709 2.130773 0.000000 5 C 2.485180 2.799311 3.477827 1.465255 0.000000 6 C 3.030068 2.863575 4.102168 2.487032 1.334793 7 H 2.108357 3.097699 2.478595 1.094920 2.168372 8 H 3.377836 3.818058 4.272280 2.162182 1.092953 9 H 4.097520 3.878763 5.172433 3.475252 2.127153 10 H 2.856479 2.364218 3.874981 2.795001 2.136088 6 7 8 9 10 6 C 0.000000 7 H 3.389021 0.000000 8 H 2.107632 2.409443 0.000000 9 H 1.075019 4.278802 2.479108 0.000000 10 H 1.086434 3.824509 3.097436 1.801415 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 -1.512723 -0.502144 0.055818 2 1 0 -1.149046 -1.494031 0.286065 3 1 0 -2.586620 -0.471929 -0.053631 4 6 0 -0.728673 0.570946 -0.078941 5 6 0 0.728893 0.570725 0.070969 6 6 0 1.515446 -0.500734 -0.051430 7 1 0 -1.172300 1.550128 -0.286901 8 1 0 1.161815 1.545192 0.310845 9 1 0 2.584662 -0.468824 0.055463 10 1 0 1.143832 -1.493289 -0.290338 --------------------------------------------------------------------- Rotational constants (GHZ): 20.9090647 5.7960117 4.5839009 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 70.6816637269 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: "H:\Chemistry\Year 3\TS Comp\Exercises\Exercise_1\Butadiene_PM6_Level_with_MOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000064 0.000277 -0.000121 Ang= -0.04 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000216 -0.000983 0.000308 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.467994168094E-01 A.U. after 10 cycles NFock= 9 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 0.000617174 -0.000694044 -0.000445457 2 1 0.000754461 0.000537370 -0.000059302 3 1 -0.000216939 0.000826564 0.000130854 4 6 -0.003919844 -0.001416464 0.001092990 5 6 0.002187637 -0.000409935 0.001701785 6 6 -0.003310820 -0.003188403 -0.003107996 7 1 0.001190038 0.000333483 -0.000945610 8 1 -0.000152497 0.001402580 -0.000172272 9 1 0.002240064 0.000402313 0.000913360 10 1 0.000610726 0.002206537 0.000891648 ------------------------------------------------------------------- Cartesian Forces: Max 0.003919844 RMS 0.001595469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002450006 RMS 0.000896126 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 Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 15 14 16 ITU= 0 -1 1 1 1 1 1 1 1 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00053 0.01655 0.02680 0.02695 0.03494 Eigenvalues --- 0.03829 0.06155 0.08250 0.13113 0.15509 Eigenvalues --- 0.15987 0.16283 0.17223 0.20570 0.22247 Eigenvalues --- 0.35033 0.37295 0.37586 0.38693 0.42352 Eigenvalues --- 0.49516 0.59708 0.71133 0.79475 RFO step: Lambda=-9.98967307D-05 EMin= 5.34927276D-04 Quartic linear search produced a step of 0.01344. Iteration 1 RMS(Cart)= 0.06223740 RMS(Int)= 0.00168281 Iteration 2 RMS(Cart)= 0.00254303 RMS(Int)= 0.00000336 Iteration 3 RMS(Cart)= 0.00000262 RMS(Int)= 0.00000314 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04328 -0.00023 0.00001 0.00021 0.00021 2.04349 R2 2.04068 0.00021 0.00000 -0.00022 -0.00023 2.04046 R3 2.52434 -0.00121 0.00001 -0.00062 -0.00061 2.52373 R4 2.76893 0.00160 -0.00003 0.00061 0.00058 2.76951 R5 2.06910 -0.00011 0.00001 0.00014 0.00014 2.06924 R6 2.52239 0.00037 -0.00001 0.00098 0.00097 2.52336 R7 2.06538 0.00112 -0.00001 0.00067 0.00065 2.06603 R8 2.03149 0.00235 -0.00006 -0.00192 -0.00198 2.02952 R9 2.05306 -0.00245 0.00005 0.00167 0.00172 2.05478 A1 1.96247 0.00116 -0.00006 -0.00098 -0.00104 1.96143 A2 2.16638 -0.00067 0.00003 0.00032 0.00035 2.16673 A3 2.15434 -0.00049 0.00003 0.00065 0.00069 2.15503 A4 2.18147 -0.00020 -0.00002 -0.00055 -0.00058 2.18089 A5 2.09411 0.00129 -0.00004 0.00095 0.00090 2.09502 A6 2.00712 -0.00108 0.00006 -0.00049 -0.00043 2.00669 A7 2.18575 -0.00084 0.00000 -0.00049 -0.00050 2.18525 A8 2.00022 -0.00027 0.00002 -0.00121 -0.00119 1.99902 A9 2.09718 0.00112 -0.00002 0.00177 0.00173 2.09891 A10 2.15693 -0.00052 0.00006 0.00261 0.00267 2.15960 A11 1.97055 0.00040 -0.00003 -0.00212 -0.00216 1.96839 A12 4.12747 -0.00011 0.00003 0.00048 0.00051 4.12798 A13 3.16269 -0.00012 0.00010 0.00009 0.00019 3.16288 D1 -0.00678 0.00021 -0.00004 -0.00053 -0.00058 -0.00736 D2 -3.11321 -0.00038 0.00013 0.00291 0.00303 -3.11018 D3 3.13398 0.00010 -0.00003 -0.00216 -0.00219 3.13179 D4 0.02755 -0.00050 0.00014 0.00128 0.00142 0.02897 D5 0.38363 0.00027 0.00127 0.11892 0.12019 0.50382 D6 -2.74771 -0.00045 0.00135 0.11083 0.11218 -2.63553 D7 -2.79157 0.00088 0.00111 0.11566 0.11677 -2.67480 D8 0.36028 0.00016 0.00119 0.10757 0.10876 0.46904 D9 3.13159 -0.00004 -0.00004 0.00008 0.00004 3.13163 D10 -0.02078 0.00071 -0.00013 0.00858 0.00846 -0.01232 D11 -3.12050 -0.00012 0.00010 0.00009 0.00019 -3.12030 Item Value Threshold Converged? Maximum Force 0.002450 0.000450 NO RMS Force 0.000896 0.000300 NO Maximum Displacement 0.172627 0.001800 NO RMS Displacement 0.062433 0.001200 NO Predicted change in Energy=-5.265305D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.620770 -0.205722 0.068357 2 1 0 -3.245707 -1.198412 0.276324 3 1 0 -4.688622 -0.194741 -0.091203 4 6 0 -2.856826 0.888431 0.015688 5 6 0 -1.408459 0.912788 0.238201 6 6 0 -0.574074 -0.099316 -0.011780 7 1 0 -3.312312 1.866417 -0.171640 8 1 0 -1.027180 1.853829 0.643625 9 1 0 0.486276 -0.052575 0.152207 10 1 0 -0.894734 -1.053112 -0.423810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081367 0.000000 3 H 1.079763 1.795672 0.000000 4 C 1.335498 2.138708 2.130766 0.000000 5 C 2.484801 2.798946 3.477729 1.465563 0.000000 6 C 3.049607 2.903212 4.116421 2.487440 1.335306 7 H 2.108674 3.098110 2.479732 1.094996 2.168417 8 H 3.361458 3.791167 4.259433 2.161922 1.093298 9 H 4.110756 3.905898 5.182570 3.475696 2.128225 10 H 2.896821 2.457310 3.903974 2.795095 2.137039 6 7 8 9 10 6 C 0.000000 7 H 3.374553 0.000000 8 H 2.109416 2.426241 0.000000 9 H 1.073973 4.268100 2.483227 0.000000 10 H 1.087345 3.798937 3.099559 1.800016 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 -1.521435 -0.496031 0.070932 2 1 0 -1.172284 -1.474656 0.370502 3 1 0 -2.591263 -0.467274 -0.072349 4 6 0 -0.726380 0.563019 -0.101854 5 6 0 0.725949 0.563657 0.094655 6 6 0 1.525068 -0.493909 -0.066607 7 1 0 -1.155958 1.531586 -0.378183 8 1 0 1.142514 1.527653 0.398771 9 1 0 2.589198 -0.464581 0.075470 10 1 0 1.168583 -1.473150 -0.376970 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0950140 5.7278191 4.5815171 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 70.6403331126 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Chemistry\Year 3\TS Comp\Exercises\Exercise_1\Butadiene_PM6_Level_with_MOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000016 0.000693 -0.000166 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.467122290855E-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 0.000907250 -0.000908863 -0.000346835 2 1 0.000922010 0.000613531 -0.000116771 3 1 -0.000272194 0.000897000 0.000066770 4 6 -0.004044971 -0.001325179 0.001101931 5 6 0.003082345 -0.001088690 0.001137769 6 6 -0.004741174 -0.002794667 -0.003315513 7 1 0.001312285 0.000309478 -0.000964591 8 1 -0.000239954 0.001140116 0.000092074 9 1 0.002626265 0.000615783 0.001029412 10 1 0.000448137 0.002541491 0.001315754 ------------------------------------------------------------------- Cartesian Forces: Max 0.004741174 RMS 0.001801190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002860081 RMS 0.001036737 Search for a local minimum. Step number 17 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 12 13 15 14 16 17 DE= -8.72D-05 DEPred=-5.27D-05 R= 1.66D+00 TightC=F SS= 1.41D+00 RLast= 2.29D-01 DXNew= 6.0000D-01 6.8812D-01 Trust test= 1.66D+00 RLast= 2.29D-01 DXMaxT set to 6.00D-01 ITU= 1 0 -1 1 1 1 1 1 1 1 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00039 0.01547 0.02595 0.02709 0.03107 Eigenvalues --- 0.03589 0.06247 0.08135 0.12298 0.13849 Eigenvalues --- 0.15824 0.16120 0.16367 0.20896 0.22117 Eigenvalues --- 0.35119 0.37265 0.37554 0.38678 0.40195 Eigenvalues --- 0.42341 0.53921 0.67279 0.88644 RFO step: Lambda=-2.00684637D-04 EMin= 3.89382452D-04 Quartic linear search produced a step of 1.00720. Iteration 1 RMS(Cart)= 0.08049004 RMS(Int)= 0.00284993 Iteration 2 RMS(Cart)= 0.00409820 RMS(Int)= 0.00005042 Iteration 3 RMS(Cart)= 0.00000666 RMS(Int)= 0.00005032 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04349 -0.00027 0.00021 -0.00060 -0.00038 2.04310 R2 2.04046 0.00027 -0.00023 0.00065 0.00042 2.04087 R3 2.52373 -0.00140 -0.00061 -0.00201 -0.00262 2.52111 R4 2.76951 0.00121 0.00059 0.00528 0.00586 2.77538 R5 2.06924 -0.00010 0.00014 -0.00034 -0.00020 2.06904 R6 2.52336 -0.00113 0.00098 -0.00063 0.00035 2.52371 R7 2.06603 0.00093 0.00066 0.00321 0.00387 2.06990 R8 2.02952 0.00278 -0.00199 0.00702 0.00503 2.03455 R9 2.05478 -0.00286 0.00173 -0.00902 -0.00729 2.04750 A1 1.96143 0.00132 -0.00105 0.01121 0.01016 1.97158 A2 2.16673 -0.00087 0.00035 -0.00640 -0.00605 2.16068 A3 2.15503 -0.00045 0.00069 -0.00482 -0.00414 2.15089 A4 2.18089 -0.00084 -0.00058 -0.00106 -0.00168 2.17921 A5 2.09502 0.00172 0.00091 0.01163 0.01250 2.10752 A6 2.00669 -0.00086 -0.00043 -0.00998 -0.01045 1.99624 A7 2.18525 -0.00149 -0.00050 -0.00503 -0.00565 2.17960 A8 1.99902 0.00008 -0.00120 -0.00412 -0.00543 1.99359 A9 2.09891 0.00142 0.00175 0.00919 0.01081 2.10973 A10 2.15960 -0.00065 0.00269 -0.00411 -0.00142 2.15818 A11 1.96839 0.00072 -0.00217 0.00101 -0.00116 1.96722 A12 4.12798 0.00007 0.00051 -0.00309 -0.00258 4.12540 A13 3.16288 -0.00024 0.00020 -0.01343 -0.01323 3.14965 D1 -0.00736 0.00019 -0.00058 0.00559 0.00505 -0.00230 D2 -3.11018 -0.00045 0.00306 -0.01337 -0.01035 -3.12053 D3 3.13179 0.00012 -0.00221 0.00135 -0.00082 3.13097 D4 0.02897 -0.00053 0.00143 -0.01761 -0.01623 0.01274 D5 0.50382 0.00006 0.12106 0.03486 0.15592 0.65974 D6 -2.63553 -0.00040 0.11299 0.01562 0.12870 -2.50682 D7 -2.67480 0.00073 0.11761 0.05339 0.17090 -2.50390 D8 0.46904 0.00027 0.10954 0.03415 0.14369 0.61272 D9 3.13163 -0.00012 0.00004 0.00154 0.00149 3.13313 D10 -0.01232 0.00037 0.00852 0.02178 0.03039 0.01806 D11 -3.12030 -0.00024 0.00020 -0.01343 -0.01323 -3.13354 Item Value Threshold Converged? Maximum Force 0.002860 0.000450 NO RMS Force 0.001037 0.000300 NO Maximum Displacement 0.216130 0.001800 NO RMS Displacement 0.080730 0.001200 NO Predicted change in Energy=-1.670534D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.635629 -0.203158 0.098397 2 1 0 -3.276571 -1.180171 0.390695 3 1 0 -4.697454 -0.185896 -0.098066 4 6 0 -2.855762 0.874593 -0.002174 5 6 0 -1.412385 0.894532 0.268462 6 6 0 -0.563216 -0.087926 -0.043350 7 1 0 -3.276145 1.845499 -0.283964 8 1 0 -1.056517 1.816127 0.741538 9 1 0 0.493763 -0.049224 0.157748 10 1 0 -0.862494 -1.006789 -0.533318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081164 0.000000 3 H 1.079984 1.801770 0.000000 4 C 1.334112 2.133889 2.127360 0.000000 5 C 2.485289 2.791868 3.477549 1.468665 0.000000 6 C 3.077839 2.956973 4.135760 2.486746 1.335492 7 H 2.114811 3.099975 2.486211 1.094891 2.164050 8 H 3.338108 3.745602 4.239039 2.162609 1.095344 9 H 4.132687 3.943188 5.199313 3.478265 2.129867 10 H 2.955532 2.590682 3.945913 2.791922 2.135476 6 7 8 9 10 6 C 0.000000 7 H 3.340061 0.000000 8 H 2.117737 2.445254 0.000000 9 H 1.076635 4.242322 2.494737 0.000000 10 H 1.083488 3.744788 3.103508 1.798315 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 -1.535472 -0.486120 0.087828 2 1 0 -1.203938 -1.439167 0.476031 3 1 0 -2.598244 -0.455027 -0.101683 4 6 0 -0.723552 0.550204 -0.128216 5 6 0 0.722501 0.551458 0.128506 6 6 0 1.537386 -0.484386 -0.087199 7 1 0 -1.116458 1.500216 -0.504898 8 1 0 1.111799 1.504677 0.502135 9 1 0 2.597106 -0.459209 0.101227 10 1 0 1.204557 -1.438427 -0.478321 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3844445 5.6279701 4.5820050 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 70.5854063883 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Chemistry\Year 3\TS Comp\Exercises\Exercise_1\Butadiene_PM6_Level_with_MOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000243 0.001391 0.000141 Ang= 0.16 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.465349834007E-01 A.U. after 13 cycles NFock= 12 Conv=0.27D-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 0.000665059 -0.000510897 0.000169943 2 1 0.000446720 0.000256178 -0.000140195 3 1 -0.000152879 0.000243326 -0.000000948 4 6 -0.001201738 -0.000102816 0.000153425 5 6 0.002628373 -0.000728714 -0.000684211 6 6 -0.003689292 -0.000348175 -0.000750094 7 1 0.000485226 -0.000045360 -0.000378865 8 1 -0.000271743 -0.000603694 0.000406172 9 1 0.001461231 0.000811692 0.000486479 10 1 -0.000370958 0.001028459 0.000738295 ------------------------------------------------------------------- Cartesian Forces: Max 0.003689292 RMS 0.001008887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002860984 RMS 0.000814527 Search for a local minimum. Step number 18 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 15 16 17 18 DE= -1.77D-04 DEPred=-1.67D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.05D-01 DXNew= 1.0091D+00 9.1561D-01 Trust test= 1.06D+00 RLast= 3.05D-01 DXMaxT set to 9.16D-01 ITU= 1 1 0 -1 1 1 1 1 1 1 1 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00049 0.01584 0.02539 0.02707 0.03045 Eigenvalues --- 0.03707 0.06501 0.08140 0.11641 0.13381 Eigenvalues --- 0.15775 0.16093 0.16364 0.21433 0.22104 Eigenvalues --- 0.31061 0.37123 0.37314 0.38606 0.39720 Eigenvalues --- 0.42516 0.53242 0.66867 0.91014 RFO step: Lambda=-6.71924878D-05 EMin= 4.92517272D-04 Quartic linear search produced a step of 0.31303. Iteration 1 RMS(Cart)= 0.06099397 RMS(Int)= 0.00160268 Iteration 2 RMS(Cart)= 0.00234017 RMS(Int)= 0.00001661 Iteration 3 RMS(Cart)= 0.00000201 RMS(Int)= 0.00001659 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04310 -0.00012 -0.00012 0.00011 -0.00001 2.04309 R2 2.04087 0.00015 0.00013 0.00007 0.00020 2.04108 R3 2.52111 -0.00055 -0.00082 -0.00027 -0.00109 2.52002 R4 2.77538 -0.00020 0.00184 -0.00033 0.00151 2.77688 R5 2.06904 -0.00013 -0.00006 -0.00021 -0.00027 2.06877 R6 2.52371 -0.00286 0.00011 -0.00245 -0.00234 2.52137 R7 2.06990 -0.00042 0.00121 -0.00110 0.00011 2.07001 R8 2.03455 0.00155 0.00157 0.00109 0.00266 2.03721 R9 2.04750 -0.00110 -0.00228 0.00012 -0.00216 2.04533 A1 1.97158 0.00049 0.00318 0.00035 0.00353 1.97512 A2 2.16068 -0.00052 -0.00189 -0.00160 -0.00349 2.15719 A3 2.15089 0.00003 -0.00129 0.00127 -0.00003 2.15086 A4 2.17921 -0.00139 -0.00053 -0.00523 -0.00577 2.17344 A5 2.10752 0.00110 0.00391 0.00326 0.00716 2.11468 A6 1.99624 0.00029 -0.00327 0.00197 -0.00131 1.99493 A7 2.17960 -0.00150 -0.00177 -0.00474 -0.00654 2.17306 A8 1.99359 0.00071 -0.00170 0.00235 0.00061 1.99420 A9 2.10973 0.00079 0.00339 0.00261 0.00596 2.11569 A10 2.15818 -0.00059 -0.00044 -0.00069 -0.00113 2.15704 A11 1.96722 0.00098 -0.00036 0.00334 0.00298 1.97020 A12 4.12540 0.00039 -0.00081 0.00265 0.00185 4.12725 A13 3.14965 -0.00026 -0.00414 0.00179 -0.00235 3.14730 D1 -0.00230 -0.00001 0.00158 -0.00324 -0.00164 -0.00395 D2 -3.12053 -0.00026 -0.00324 -0.00336 -0.00662 -3.12715 D3 3.13097 0.00006 -0.00026 0.00004 -0.00020 3.13077 D4 0.01274 -0.00019 -0.00508 -0.00008 -0.00518 0.00757 D5 0.65974 -0.00029 0.04881 0.06564 0.11446 0.77419 D6 -2.50682 0.00017 0.04029 0.07578 0.11610 -2.39072 D7 -2.50390 -0.00004 0.05350 0.06577 0.11924 -2.38466 D8 0.61272 0.00042 0.04498 0.07591 0.12088 0.73361 D9 3.13313 -0.00011 0.00047 -0.00338 -0.00293 3.13019 D10 0.01806 -0.00059 0.00951 -0.01414 -0.00460 0.01346 D11 -3.13354 -0.00026 -0.00414 0.00179 -0.00235 -3.13589 Item Value Threshold Converged? Maximum Force 0.002861 0.000450 NO RMS Force 0.000815 0.000300 NO Maximum Displacement 0.161516 0.001800 NO RMS Displacement 0.061120 0.001200 NO Predicted change in Energy=-4.887570D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.643682 -0.198096 0.121260 2 1 0 -3.296462 -1.158986 0.474852 3 1 0 -4.700550 -0.183725 -0.101056 4 6 0 -2.852489 0.865997 -0.020303 5 6 0 -1.415334 0.881968 0.285726 6 6 0 -0.557111 -0.077524 -0.065080 7 1 0 -3.249447 1.824643 -0.369434 8 1 0 -1.079052 1.776638 0.820872 9 1 0 0.497010 -0.045784 0.158536 10 1 0 -0.845290 -0.967543 -0.609403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081157 0.000000 3 H 1.080093 1.803960 0.000000 4 C 1.333537 2.131396 2.126915 0.000000 5 C 2.481758 2.782069 3.475335 1.469464 0.000000 6 C 3.094541 2.994182 4.144956 2.482135 1.334254 7 H 2.118413 3.101141 2.492242 1.094747 2.163757 8 H 3.311550 3.695203 4.219979 2.163775 1.095400 9 H 4.143660 3.966068 5.205866 3.475984 2.129309 10 H 2.992811 2.687099 3.966840 2.781682 2.132345 6 7 8 9 10 6 C 0.000000 7 H 3.310521 0.000000 8 H 2.120200 2.475833 0.000000 9 H 1.078045 4.220568 2.498776 0.000000 10 H 1.082345 3.692406 3.103363 1.800316 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 -1.543646 -0.476984 0.100544 2 1 0 -1.225911 -1.407339 0.550417 3 1 0 -2.600463 -0.451256 -0.120987 4 6 0 -0.719331 0.540841 -0.150167 5 6 0 0.718911 0.541544 0.151135 6 6 0 1.544367 -0.476107 -0.100346 7 1 0 -1.086830 1.471031 -0.595322 8 1 0 1.086053 1.474965 0.591403 9 1 0 2.599924 -0.455769 0.117755 10 1 0 1.225413 -1.407400 -0.550269 --------------------------------------------------------------------- Rotational constants (GHZ): 21.6147466 5.5660349 4.5979558 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 70.5757671889 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Chemistry\Year 3\TS Comp\Exercises\Exercise_1\Butadiene_PM6_Level_with_MOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000009 0.001215 0.000182 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464758306052E-01 A.U. after 13 cycles NFock= 12 Conv=0.25D-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 0.000436723 -0.000277643 0.000022327 2 1 0.000213473 0.000112775 -0.000076381 3 1 -0.000061833 0.000090665 0.000060471 4 6 -0.000940147 0.000171359 -0.000134176 5 6 0.001931791 0.000058250 -0.000245466 6 6 -0.002102865 -0.000400216 -0.000331248 7 1 0.000268610 -0.000159206 -0.000097844 8 1 -0.000271486 -0.000668223 0.000089907 9 1 0.000832870 0.000595569 0.000332255 10 1 -0.000307134 0.000476669 0.000380154 ------------------------------------------------------------------- Cartesian Forces: Max 0.002102865 RMS 0.000633166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001597928 RMS 0.000495749 Search for a local minimum. Step number 19 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 15 17 18 19 DE= -5.92D-05 DEPred=-4.89D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 2.36D-01 DXNew= 1.5399D+00 7.0833D-01 Trust test= 1.21D+00 RLast= 2.36D-01 DXMaxT set to 9.16D-01 ITU= 1 1 1 0 -1 1 1 1 1 1 1 1 -1 0 1 1 0 1 0 Eigenvalues --- 0.00079 0.01588 0.02313 0.02704 0.02971 Eigenvalues --- 0.03730 0.06409 0.08119 0.10075 0.13240 Eigenvalues --- 0.15702 0.16045 0.16339 0.21584 0.21840 Eigenvalues --- 0.25344 0.37115 0.37303 0.38669 0.39926 Eigenvalues --- 0.42659 0.52718 0.66727 0.84381 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 RFO step: Lambda=-1.61110010D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.41762 -0.41762 Iteration 1 RMS(Cart)= 0.00688558 RMS(Int)= 0.00002525 Iteration 2 RMS(Cart)= 0.00002957 RMS(Int)= 0.00000935 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04309 -0.00006 -0.00001 -0.00027 -0.00027 2.04282 R2 2.04108 0.00005 0.00009 0.00021 0.00030 2.04138 R3 2.52002 -0.00029 -0.00045 -0.00028 -0.00074 2.51928 R4 2.77688 0.00013 0.00063 0.00221 0.00284 2.77973 R5 2.06877 -0.00021 -0.00011 -0.00084 -0.00095 2.06782 R6 2.52137 -0.00160 -0.00098 -0.00074 -0.00171 2.51966 R7 2.07001 -0.00059 0.00004 -0.00071 -0.00067 2.06934 R8 2.03721 0.00090 0.00111 0.00436 0.00548 2.04269 R9 2.04533 -0.00050 -0.00090 -0.00298 -0.00388 2.04145 A1 1.97512 0.00020 0.00147 0.00331 0.00478 1.97990 A2 2.15719 -0.00027 -0.00146 -0.00211 -0.00357 2.15362 A3 2.15086 0.00007 -0.00001 -0.00122 -0.00123 2.14963 A4 2.17344 -0.00095 -0.00241 -0.00144 -0.00387 2.16957 A5 2.11468 0.00065 0.00299 0.00365 0.00662 2.12131 A6 1.99493 0.00029 -0.00055 -0.00208 -0.00265 1.99228 A7 2.17306 -0.00093 -0.00273 -0.00218 -0.00492 2.16814 A8 1.99420 0.00045 0.00025 -0.00013 0.00012 1.99432 A9 2.11569 0.00049 0.00249 0.00238 0.00487 2.12056 A10 2.15704 -0.00048 -0.00047 -0.00526 -0.00574 2.15130 A11 1.97020 0.00069 0.00124 0.00459 0.00584 1.97604 A12 4.12725 0.00021 0.00077 -0.00067 0.00010 4.12735 A13 3.14730 -0.00015 -0.00098 -0.00299 -0.00397 3.14333 D1 -0.00395 -0.00002 -0.00069 0.00162 0.00094 -0.00300 D2 -3.12715 -0.00013 -0.00276 -0.00701 -0.00979 -3.13694 D3 3.13077 -0.00002 -0.00008 -0.00106 -0.00113 3.12964 D4 0.00757 -0.00014 -0.00216 -0.00969 -0.01187 -0.00430 D5 0.77419 -0.00026 0.04780 -0.05292 -0.00510 0.76910 D6 -2.39072 0.00011 0.04849 -0.04962 -0.00112 -2.39184 D7 -2.38466 -0.00015 0.04980 -0.04476 0.00502 -2.37964 D8 0.73361 0.00022 0.05048 -0.04146 0.00900 0.74261 D9 3.13019 -0.00005 -0.00123 0.00081 -0.00042 3.12978 D10 0.01346 -0.00044 -0.00192 -0.00267 -0.00459 0.00887 D11 -3.13589 -0.00015 -0.00098 -0.00299 -0.00397 -3.13986 Item Value Threshold Converged? Maximum Force 0.001598 0.000450 NO RMS Force 0.000496 0.000300 NO Maximum Displacement 0.022202 0.001800 NO RMS Displacement 0.006897 0.001200 NO Predicted change in Energy=-2.109019D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.640038 -0.199216 0.120112 2 1 0 -3.284895 -1.158002 0.471100 3 1 0 -4.697563 -0.187007 -0.099959 4 6 0 -2.853773 0.868344 -0.019099 5 6 0 -1.415012 0.883901 0.286635 6 6 0 -0.562885 -0.078991 -0.066255 7 1 0 -3.246567 1.826287 -0.373255 8 1 0 -1.078771 1.776745 0.824126 9 1 0 0.494137 -0.046508 0.157543 10 1 0 -0.857039 -0.967965 -0.604980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081013 0.000000 3 H 1.080250 1.806813 0.000000 4 C 1.333146 2.128905 2.125998 0.000000 5 C 2.480245 2.774861 3.474398 1.470968 0.000000 6 C 3.085135 2.976970 4.136226 2.479483 1.333347 7 H 2.121531 3.101674 2.496685 1.094243 2.162901 8 H 3.310611 3.688407 4.219705 2.164914 1.095046 9 H 4.137165 3.951559 5.199981 3.475149 2.127717 10 H 2.976880 2.662432 3.951527 2.775290 2.129722 6 7 8 9 10 6 C 0.000000 7 H 3.305523 0.000000 8 H 2.121951 2.476997 0.000000 9 H 1.080943 4.216869 2.498525 0.000000 10 H 1.080289 3.683936 3.102408 1.804495 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 -1.539634 -0.478077 0.100732 2 1 0 -1.213970 -1.406679 0.548204 3 1 0 -2.597281 -0.454053 -0.117774 4 6 0 -0.719938 0.543179 -0.149093 5 6 0 0.720060 0.543125 0.151160 6 6 0 1.538844 -0.478344 -0.101841 7 1 0 -1.083275 1.471847 -0.599570 8 1 0 1.087651 1.475137 0.593151 9 1 0 2.597452 -0.457537 0.115763 10 1 0 1.213436 -1.408010 -0.545523 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5278244 5.5916902 4.6113384 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 70.6030326540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Chemistry\Year 3\TS Comp\Exercises\Exercise_1\Butadiene_PM6_Level_with_MOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000028 -0.000337 0.000196 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464590533257E-01 A.U. after 10 cycles NFock= 9 Conv=0.90D-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 -0.000063819 0.000038335 0.000153030 2 1 -0.000156350 -0.000100881 0.000054375 3 1 0.000049409 -0.000198224 0.000015129 4 6 0.000592304 0.000515891 -0.000573324 5 6 0.000015605 0.000619593 0.000021034 6 6 0.000390718 0.000067776 0.000696512 7 1 -0.000228571 -0.000172175 0.000240412 8 1 -0.000091494 -0.000638336 -0.000135461 9 1 -0.000353327 0.000126661 -0.000184120 10 1 -0.000154475 -0.000258640 -0.000287586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000696512 RMS 0.000316400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000615050 RMS 0.000211537 Search for a local minimum. Step number 20 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 15 17 18 19 20 DE= -1.68D-05 DEPred=-2.11D-05 R= 7.96D-01 TightC=F SS= 1.41D+00 RLast= 2.65D-02 DXNew= 1.5399D+00 7.9442D-02 Trust test= 7.96D-01 RLast= 2.65D-02 DXMaxT set to 9.16D-01 ITU= 1 1 1 1 0 -1 1 1 1 1 1 1 1 -1 0 1 1 0 1 0 Eigenvalues --- 0.00068 0.01641 0.02606 0.02714 0.03301 Eigenvalues --- 0.03565 0.06341 0.08184 0.11563 0.13089 Eigenvalues --- 0.15582 0.15994 0.16333 0.20365 0.21969 Eigenvalues --- 0.24876 0.37175 0.37304 0.38736 0.40249 Eigenvalues --- 0.42821 0.52384 0.67263 0.82390 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 RFO step: Lambda=-3.39050232D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.74633 0.41160 -0.15793 Iteration 1 RMS(Cart)= 0.00943839 RMS(Int)= 0.00004283 Iteration 2 RMS(Cart)= 0.00005951 RMS(Int)= 0.00000171 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04282 0.00006 0.00007 0.00011 0.00017 2.04299 R2 2.04138 -0.00005 -0.00004 -0.00011 -0.00016 2.04122 R3 2.51928 0.00033 0.00002 0.00034 0.00036 2.51964 R4 2.77973 -0.00017 -0.00048 -0.00043 -0.00091 2.77882 R5 2.06782 -0.00015 0.00020 -0.00042 -0.00022 2.06760 R6 2.51966 -0.00009 0.00007 -0.00018 -0.00012 2.51954 R7 2.06934 -0.00062 0.00019 -0.00139 -0.00121 2.06813 R8 2.04269 -0.00038 -0.00097 -0.00036 -0.00133 2.04135 R9 2.04145 0.00040 0.00064 0.00086 0.00151 2.04296 A1 1.97990 -0.00025 -0.00066 -0.00137 -0.00202 1.97788 A2 2.15362 0.00011 0.00035 0.00044 0.00080 2.15442 A3 2.14963 0.00014 0.00031 0.00092 0.00123 2.15086 A4 2.16957 -0.00033 0.00007 -0.00178 -0.00171 2.16786 A5 2.12131 -0.00010 -0.00055 -0.00042 -0.00097 2.12033 A6 1.99228 0.00043 0.00046 0.00219 0.00265 1.99493 A7 2.16814 -0.00013 0.00021 -0.00095 -0.00074 2.16740 A8 1.99432 0.00021 0.00007 0.00128 0.00135 1.99567 A9 2.12056 -0.00008 -0.00029 -0.00024 -0.00054 2.12002 A10 2.15130 -0.00005 0.00128 -0.00087 0.00041 2.15171 A11 1.97604 0.00009 -0.00101 0.00141 0.00040 1.97644 A12 4.12735 0.00004 0.00027 0.00054 0.00081 4.12815 A13 3.14333 0.00010 0.00064 0.00357 0.00421 3.14754 D1 -0.00300 -0.00004 -0.00050 -0.00078 -0.00127 -0.00427 D2 -3.13694 0.00013 0.00144 0.00229 0.00373 -3.13321 D3 3.12964 -0.00005 0.00025 -0.00142 -0.00117 3.12848 D4 -0.00430 0.00013 0.00219 0.00164 0.00383 -0.00047 D5 0.76910 0.00000 0.01937 -0.00235 0.01702 0.78612 D6 -2.39184 0.00018 0.01862 0.00286 0.02149 -2.37035 D7 -2.37964 -0.00017 0.01756 -0.00522 0.01233 -2.36731 D8 0.74261 0.00002 0.01681 -0.00001 0.01680 0.75940 D9 3.12978 0.00005 -0.00036 -0.00079 -0.00115 3.12863 D10 0.00887 -0.00015 0.00044 -0.00637 -0.00593 0.00294 D11 -3.13986 0.00010 0.00064 0.00357 0.00421 -3.13565 Item Value Threshold Converged? Maximum Force 0.000615 0.000450 NO RMS Force 0.000212 0.000300 YES Maximum Displacement 0.025096 0.001800 NO RMS Displacement 0.009443 0.001200 NO Predicted change in Energy=-5.441778D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.640483 -0.197649 0.123272 2 1 0 -3.288260 -1.153854 0.484380 3 1 0 -4.697347 -0.187606 -0.099660 4 6 0 -2.852432 0.867763 -0.023896 5 6 0 -1.415446 0.882567 0.287851 6 6 0 -0.561733 -0.077625 -0.068312 7 1 0 -3.244680 1.823164 -0.385086 8 1 0 -1.081918 1.768990 0.836248 9 1 0 0.493960 -0.046306 0.158503 10 1 0 -0.854071 -0.961857 -0.617332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081105 0.000000 3 H 1.080167 1.805621 0.000000 4 C 1.333336 2.129607 2.126794 0.000000 5 C 2.478859 2.773638 3.473659 1.470487 0.000000 6 C 3.087040 2.982899 4.137195 2.478514 1.333285 7 H 2.121032 3.101695 2.496979 1.094125 2.164178 8 H 3.304885 3.678964 4.216103 2.164897 1.094407 9 H 4.137362 3.954497 5.199643 3.473777 2.127292 10 H 2.982717 2.678789 3.954519 2.773647 2.129883 6 7 8 9 10 6 C 0.000000 7 H 3.303264 0.000000 8 H 2.121040 2.484378 0.000000 9 H 1.080238 4.215192 2.497605 0.000000 10 H 1.081087 3.677675 3.101989 1.804811 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 -1.540223 -0.476807 0.102704 2 1 0 -1.217395 -1.402024 0.559371 3 1 0 -2.597153 -0.455344 -0.119107 4 6 0 -0.718959 0.541885 -0.153372 5 6 0 0.719068 0.541881 0.153893 6 6 0 1.539955 -0.476842 -0.103008 7 1 0 -1.081817 1.467592 -0.610003 8 1 0 1.083242 1.468418 0.608461 9 1 0 2.597061 -0.456746 0.118436 10 1 0 1.217018 -1.402599 -0.558458 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5582895 5.5841096 4.6153392 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 70.6043940959 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Chemistry\Year 3\TS Comp\Exercises\Exercise_1\Butadiene_PM6_Level_with_MOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000104 0.000187 -0.000087 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464531486712E-01 A.U. after 11 cycles NFock= 10 Conv=0.38D-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 0.000007723 0.000028044 0.000089120 2 1 -0.000034708 -0.000032358 -0.000005934 3 1 0.000028700 -0.000058969 -0.000013210 4 6 -0.000144777 0.000216907 -0.000252870 5 6 0.000250431 0.000322561 0.000183123 6 6 0.000098109 -0.000160172 0.000067466 7 1 -0.000031976 -0.000115985 0.000095281 8 1 -0.000075432 -0.000245716 -0.000109955 9 1 -0.000058397 0.000052581 -0.000016185 10 1 -0.000039673 -0.000006893 -0.000036836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322561 RMS 0.000128939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000277105 RMS 0.000081553 Search for a local minimum. Step number 21 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 15 17 18 19 20 21 DE= -5.90D-06 DEPred=-5.44D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.63D-02 DXNew= 1.5399D+00 1.0885D-01 Trust test= 1.09D+00 RLast= 3.63D-02 DXMaxT set to 9.16D-01 ITU= 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 -1 0 1 1 0 1 ITU= 0 Eigenvalues --- 0.00092 0.01611 0.02548 0.02725 0.03200 Eigenvalues --- 0.03463 0.06390 0.08109 0.11534 0.12270 Eigenvalues --- 0.15459 0.15966 0.16359 0.18671 0.21895 Eigenvalues --- 0.24908 0.37152 0.37305 0.38466 0.39991 Eigenvalues --- 0.41851 0.52412 0.66817 0.84888 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 RFO step: Lambda=-4.68928309D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.38239 -0.25174 -0.25341 0.12276 Iteration 1 RMS(Cart)= 0.00452083 RMS(Int)= 0.00000809 Iteration 2 RMS(Cart)= 0.00001026 RMS(Int)= 0.00000083 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04299 0.00002 0.00003 0.00002 0.00005 2.04304 R2 2.04122 -0.00003 -0.00005 -0.00004 -0.00008 2.04114 R3 2.51964 0.00006 0.00017 0.00000 0.00018 2.51982 R4 2.77882 0.00019 -0.00016 0.00036 0.00020 2.77902 R5 2.06760 -0.00012 -0.00018 -0.00026 -0.00043 2.06717 R6 2.51954 0.00008 0.00002 0.00019 0.00021 2.51975 R7 2.06813 -0.00028 -0.00056 -0.00035 -0.00091 2.06722 R8 2.04135 -0.00006 -0.00012 -0.00005 -0.00017 2.04118 R9 2.04296 0.00004 0.00033 -0.00016 0.00017 2.04313 A1 1.97788 -0.00007 -0.00058 -0.00007 -0.00066 1.97722 A2 2.15442 0.00003 0.00027 0.00005 0.00032 2.15474 A3 2.15086 0.00004 0.00031 0.00004 0.00035 2.15121 A4 2.16786 -0.00015 -0.00045 -0.00037 -0.00082 2.16704 A5 2.12033 0.00001 -0.00039 0.00006 -0.00033 2.12000 A6 1.99493 0.00015 0.00083 0.00031 0.00114 1.99607 A7 2.16740 -0.00008 -0.00012 -0.00024 -0.00036 2.16704 A8 1.99567 0.00006 0.00046 0.00004 0.00050 1.99616 A9 2.12002 0.00003 -0.00030 0.00019 -0.00011 2.11991 A10 2.15171 -0.00004 -0.00045 0.00005 -0.00040 2.15131 A11 1.97644 0.00006 0.00055 0.00019 0.00073 1.97718 A12 4.12815 0.00002 0.00010 0.00024 0.00033 4.12849 A13 3.14754 0.00002 0.00138 -0.00020 0.00118 3.14872 D1 -0.00427 -0.00003 -0.00016 -0.00085 -0.00101 -0.00528 D2 -3.13321 0.00001 0.00096 -0.00059 0.00036 -3.13285 D3 3.12848 0.00001 -0.00057 0.00141 0.00084 3.12932 D4 -0.00047 0.00005 0.00055 0.00167 0.00222 0.00175 D5 0.78612 -0.00001 -0.00821 0.00009 -0.00811 0.77801 D6 -2.37035 0.00003 -0.00618 -0.00008 -0.00627 -2.37662 D7 -2.36731 -0.00005 -0.00927 -0.00015 -0.00941 -2.37672 D8 0.75940 0.00000 -0.00724 -0.00032 -0.00756 0.75184 D9 3.12863 0.00002 -0.00013 0.00047 0.00033 3.12896 D10 0.00294 -0.00003 -0.00230 0.00066 -0.00165 0.00129 D11 -3.13565 0.00002 0.00138 -0.00020 0.00118 -3.13447 Item Value Threshold Converged? Maximum Force 0.000277 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.010747 0.001800 NO RMS Displacement 0.004520 0.001200 NO Predicted change in Energy=-7.168394D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.638871 -0.197769 0.121966 2 1 0 -3.284724 -1.154937 0.478693 3 1 0 -4.695952 -0.189220 -0.099776 4 6 0 -2.852621 0.869352 -0.023287 5 6 0 -1.415092 0.884227 0.286455 6 6 0 -0.563088 -0.078793 -0.066573 7 1 0 -3.247412 1.825256 -0.379652 8 1 0 -1.079930 1.771464 0.831569 9 1 0 0.492800 -0.047539 0.158912 10 1 0 -0.857518 -0.964453 -0.612339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081131 0.000000 3 H 1.080122 1.805215 0.000000 4 C 1.333430 2.129893 2.127039 0.000000 5 C 2.478500 2.773205 3.473543 1.470595 0.000000 6 C 3.083852 2.977030 4.134473 2.478470 1.333397 7 H 2.120730 3.101564 2.496941 1.093897 2.164864 8 H 3.305993 3.680959 4.217499 2.164952 1.093925 9 H 4.134566 3.949466 5.197128 3.473576 2.127089 10 H 2.977067 2.667951 3.949339 2.773132 2.129868 6 7 8 9 10 6 C 0.000000 7 H 3.305907 0.000000 8 H 2.120669 2.483532 0.000000 9 H 1.080148 4.217417 2.496943 0.000000 10 H 1.081178 3.680790 3.101545 1.805248 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 -1.538551 -0.477743 0.102305 2 1 0 -1.213399 -1.404530 0.554175 3 1 0 -2.595884 -0.457748 -0.117494 4 6 0 -0.719369 0.543143 -0.152188 5 6 0 0.719387 0.543135 0.152168 6 6 0 1.538512 -0.477784 -0.102206 7 1 0 -1.085184 1.470020 -0.603506 8 1 0 1.085322 1.469998 0.603487 9 1 0 2.595940 -0.457785 0.117262 10 1 0 1.213333 -1.404458 -0.554399 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5190074 5.5940380 4.6170451 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 70.6104719628 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Chemistry\Year 3\TS Comp\Exercises\Exercise_1\Butadiene_PM6_Level_with_MOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000043 -0.000179 -0.000049 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464523252268E-01 A.U. after 11 cycles NFock= 10 Conv=0.26D-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 0.000022654 -0.000012756 -0.000051957 2 1 -0.000013737 0.000000999 0.000027063 3 1 -0.000000332 -0.000001985 0.000021233 4 6 -0.000127552 0.000058659 -0.000076192 5 6 0.000114463 0.000074514 0.000124404 6 6 0.000018173 -0.000051693 -0.000031910 7 1 0.000008675 -0.000038096 0.000033582 8 1 -0.000021511 -0.000037256 -0.000045720 9 1 -0.000019069 -0.000003567 -0.000003771 10 1 0.000018235 0.000011180 0.000003268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127552 RMS 0.000050290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000117488 RMS 0.000028971 Search for a local minimum. Step number 22 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 15 17 18 19 20 21 22 DE= -8.23D-07 DEPred=-7.17D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 1.64D-02 DXMaxT set to 9.16D-01 ITU= 0 1 1 1 1 1 0 -1 1 1 1 1 1 1 1 -1 0 1 1 0 ITU= 1 0 Eigenvalues --- 0.00089 0.01623 0.02562 0.02892 0.03074 Eigenvalues --- 0.03769 0.06471 0.08221 0.10914 0.12239 Eigenvalues --- 0.15420 0.15937 0.16343 0.17285 0.21920 Eigenvalues --- 0.24805 0.37096 0.37305 0.37582 0.40209 Eigenvalues --- 0.41153 0.51150 0.66192 0.84894 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-5.09330710D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.89176 0.20628 -0.06550 -0.06247 0.02993 Iteration 1 RMS(Cart)= 0.00029771 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04304 0.00000 0.00000 0.00001 0.00001 2.04305 R2 2.04114 0.00000 0.00000 -0.00001 -0.00002 2.04112 R3 2.51982 0.00001 0.00002 -0.00001 0.00001 2.51983 R4 2.77902 0.00012 -0.00006 0.00024 0.00017 2.77920 R5 2.06717 -0.00005 0.00000 -0.00016 -0.00015 2.06701 R6 2.51975 0.00005 -0.00002 0.00006 0.00004 2.51980 R7 2.06722 -0.00006 -0.00004 -0.00017 -0.00022 2.06700 R8 2.04118 -0.00002 -0.00001 -0.00002 -0.00004 2.04115 R9 2.04313 -0.00002 0.00007 -0.00011 -0.00004 2.04309 A1 1.97722 -0.00001 -0.00008 -0.00002 -0.00009 1.97713 A2 2.15474 0.00001 0.00003 0.00001 0.00004 2.15478 A3 2.15121 0.00000 0.00004 0.00000 0.00005 2.15126 A4 2.16704 -0.00002 -0.00003 -0.00020 -0.00023 2.16681 A5 2.12000 0.00001 -0.00006 0.00011 0.00005 2.12005 A6 1.99607 0.00002 0.00009 0.00008 0.00017 1.99624 A7 2.16704 -0.00002 0.00000 -0.00018 -0.00017 2.16686 A8 1.99616 0.00000 0.00006 0.00000 0.00006 1.99623 A9 2.11991 0.00002 -0.00006 0.00017 0.00011 2.12002 A10 2.15131 -0.00001 -0.00007 -0.00006 -0.00013 2.15118 A11 1.97718 -0.00001 0.00006 -0.00002 0.00004 1.97721 A12 4.12849 -0.00002 -0.00001 -0.00008 -0.00009 4.12840 A13 3.14872 0.00001 0.00023 -0.00006 0.00017 3.14889 D1 -0.00528 0.00002 0.00006 0.00043 0.00050 -0.00479 D2 -3.13285 0.00003 0.00021 0.00073 0.00093 -3.13192 D3 3.12932 -0.00002 -0.00024 -0.00040 -0.00063 3.12868 D4 0.00175 -0.00001 -0.00010 -0.00010 -0.00020 0.00155 D5 0.77801 0.00001 -0.00104 0.00073 -0.00031 0.77770 D6 -2.37662 0.00000 -0.00073 0.00028 -0.00045 -2.37707 D7 -2.37672 0.00000 -0.00118 0.00046 -0.00072 -2.37744 D8 0.75184 -0.00002 -0.00086 0.00000 -0.00086 0.75098 D9 3.12896 0.00000 -0.00007 -0.00001 -0.00009 3.12887 D10 0.00129 0.00002 -0.00042 0.00047 0.00006 0.00135 D11 -3.13447 0.00001 0.00023 -0.00006 0.00017 -3.13430 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.000693 0.001800 YES RMS Displacement 0.000298 0.001200 YES Predicted change in Energy=-7.437724D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0811 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0801 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3334 -DE/DX = 0.0 ! ! R4 R(4,5) 1.4706 -DE/DX = 0.0001 ! ! R5 R(4,7) 1.0939 -DE/DX = 0.0 ! ! R6 R(5,6) 1.3334 -DE/DX = 0.0001 ! ! R7 R(5,8) 1.0939 -DE/DX = -0.0001 ! ! R8 R(6,9) 1.0801 -DE/DX = 0.0 ! ! R9 R(6,10) 1.0812 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.2865 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.4572 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.2552 -DE/DX = 0.0 ! ! A4 A(1,4,5) 124.1622 -DE/DX = 0.0 ! ! A5 A(1,4,7) 121.4673 -DE/DX = 0.0 ! ! A6 A(5,4,7) 114.3662 -DE/DX = 0.0 ! ! A7 A(4,5,6) 124.1621 -DE/DX = 0.0 ! ! A8 A(4,5,8) 114.3717 -DE/DX = 0.0 ! ! A9 A(6,5,8) 121.4619 -DE/DX = 0.0 ! ! A10 A(5,6,9) 123.2611 -DE/DX = 0.0 ! ! A11 A(9,6,10) 113.2838 -DE/DX = 0.0 ! ! A12 L(5,6,10,9,-1) 236.5449 -DE/DX = 0.0 ! ! A13 L(5,6,10,9,-2) 180.4081 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.3028 -DE/DX = 0.0 ! ! D2 D(2,1,4,7) -179.4991 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 179.2968 -DE/DX = 0.0 ! ! D4 D(3,1,4,7) 0.1004 -DE/DX = 0.0 ! ! D5 D(1,4,5,6) 44.5765 -DE/DX = 0.0 ! ! D6 D(1,4,5,8) -136.1704 -DE/DX = 0.0 ! ! D7 D(7,4,5,6) -136.176 -DE/DX = 0.0 ! ! D8 D(7,4,5,8) 43.0771 -DE/DX = 0.0 ! ! D9 D(4,5,6,9) 179.2763 -DE/DX = 0.0 ! ! D10 D(8,5,6,9) 0.0738 -DE/DX = 0.0 ! ! D11 D(5,6,9,10) -179.5919 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.638871 -0.197769 0.121966 2 1 0 -3.284724 -1.154937 0.478693 3 1 0 -4.695952 -0.189220 -0.099776 4 6 0 -2.852621 0.869352 -0.023287 5 6 0 -1.415092 0.884227 0.286455 6 6 0 -0.563088 -0.078793 -0.066573 7 1 0 -3.247412 1.825256 -0.379652 8 1 0 -1.079930 1.771464 0.831569 9 1 0 0.492800 -0.047539 0.158912 10 1 0 -0.857518 -0.964453 -0.612339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081131 0.000000 3 H 1.080122 1.805215 0.000000 4 C 1.333430 2.129893 2.127039 0.000000 5 C 2.478500 2.773205 3.473543 1.470595 0.000000 6 C 3.083852 2.977030 4.134473 2.478470 1.333397 7 H 2.120730 3.101564 2.496941 1.093897 2.164864 8 H 3.305993 3.680959 4.217499 2.164952 1.093925 9 H 4.134566 3.949466 5.197128 3.473576 2.127089 10 H 2.977067 2.667951 3.949339 2.773132 2.129868 6 7 8 9 10 6 C 0.000000 7 H 3.305907 0.000000 8 H 2.120669 2.483532 0.000000 9 H 1.080148 4.217417 2.496943 0.000000 10 H 1.081178 3.680790 3.101545 1.805248 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 -1.538551 -0.477743 0.102305 2 1 0 -1.213399 -1.404530 0.554175 3 1 0 -2.595884 -0.457748 -0.117494 4 6 0 -0.719369 0.543143 -0.152188 5 6 0 0.719387 0.543135 0.152168 6 6 0 1.538512 -0.477784 -0.102206 7 1 0 -1.085184 1.470020 -0.603506 8 1 0 1.085322 1.469998 0.603487 9 1 0 2.595940 -0.457785 0.117262 10 1 0 1.213333 -1.404458 -0.554399 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5190074 5.5940380 4.6170451 ********************************************************************** 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 -- -1.03432 -0.94202 -0.80283 -0.68308 -0.61422 Alpha occ. eigenvalues -- -0.54481 -0.53673 -0.47184 -0.43500 -0.41330 Alpha occ. eigenvalues -- -0.35900 Alpha virt. eigenvalues -- 0.01944 0.06360 0.16002 0.19572 0.21082 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23588 Alpha virt. eigenvalues -- 0.24262 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03432 -0.94202 -0.80283 -0.68308 -0.61422 1 1 C 1S 0.36776 0.47760 0.37316 0.22772 0.04130 2 1PX 0.11689 0.02861 -0.10603 -0.12954 -0.34807 3 1PY 0.10334 0.09704 -0.13102 -0.29626 0.14108 4 1PZ -0.02206 -0.02769 0.01877 0.11760 -0.09469 5 2 H 1S 0.14534 0.17417 0.22756 0.26518 -0.14763 6 3 H 1S 0.12214 0.21094 0.22888 0.17460 0.25326 7 4 C 1S 0.50842 0.32404 -0.28403 -0.30960 -0.00223 8 1PX 0.05425 -0.22634 -0.23255 0.14599 -0.29113 9 1PY -0.08922 -0.10312 -0.23129 -0.13390 0.30507 10 1PZ 0.03969 0.01369 0.01214 0.12959 -0.11792 11 5 C 1S 0.50844 -0.32403 -0.28398 0.30963 -0.00222 12 1PX -0.05424 -0.22634 0.23257 0.14598 0.29115 13 1PY -0.08924 0.10313 -0.23128 0.13391 0.30508 14 1PZ -0.03969 0.01368 -0.01212 0.12960 0.11791 15 6 C 1S 0.36779 -0.47757 0.37315 -0.22777 0.04129 16 1PX -0.11689 0.02861 0.10603 -0.12958 0.34809 17 1PY 0.10337 -0.09706 -0.13097 0.29627 0.14108 18 1PZ 0.02203 -0.02764 -0.01881 0.11766 0.09468 19 7 H 1S 0.18134 0.13797 -0.19868 -0.27750 0.26568 20 8 H 1S 0.18134 -0.13797 -0.19862 0.27752 0.26570 21 9 H 1S 0.12213 -0.21091 0.22887 -0.17466 0.25326 22 10 H 1S 0.14535 -0.17415 0.22753 -0.26521 -0.14763 6 7 8 9 10 O O O O O Eigenvalues -- -0.54481 -0.53673 -0.47184 -0.43500 -0.41330 1 1 C 1S -0.01899 0.01251 -0.01538 -0.00803 -0.04579 2 1PX 0.15670 0.44840 0.19223 -0.31078 -0.14288 3 1PY 0.40273 0.07123 -0.38445 0.11581 0.06676 4 1PZ -0.16551 0.15139 0.08573 -0.12741 0.42739 5 2 H 1S -0.27096 0.09259 0.31047 -0.21707 0.04671 6 3 H 1S -0.09538 -0.32548 -0.17141 0.27256 0.01830 7 4 C 1S 0.00869 0.05362 0.08173 0.05073 0.02555 8 1PX -0.31062 -0.04400 0.06032 0.40061 -0.08541 9 1PY -0.30631 -0.24116 0.20643 -0.14861 0.32706 10 1PZ 0.00031 0.24790 -0.25047 0.11113 0.38943 11 5 C 1S 0.00865 -0.05361 -0.08174 0.05074 -0.02556 12 1PX 0.31055 -0.04413 0.06047 -0.40059 -0.08553 13 1PY -0.30621 0.24131 -0.20650 -0.14858 -0.32703 14 1PZ -0.00009 0.24787 -0.25040 -0.11123 0.38949 15 6 C 1S -0.01899 -0.01247 0.01536 -0.00803 0.04588 16 1PX -0.15655 0.44846 0.19214 0.31085 -0.14280 17 1PY 0.40258 -0.07141 0.38450 0.11590 -0.06684 18 1PZ 0.16562 0.15127 0.08579 0.12736 0.42748 19 7 H 1S -0.11290 -0.17831 0.25734 -0.23397 0.14567 20 8 H 1S -0.11279 0.17837 -0.25731 -0.23399 -0.14567 21 9 H 1S -0.09529 0.32551 0.17133 0.27261 -0.01825 22 10 H 1S -0.27092 -0.09247 -0.31049 -0.21714 -0.04673 11 12 13 14 15 O V V V V Eigenvalues -- -0.35900 0.01944 0.06360 0.16002 0.19572 1 1 C 1S 0.02280 0.02411 -0.03295 -0.00372 -0.08190 2 1PX -0.07058 -0.07671 -0.10640 0.13610 -0.01771 3 1PY 0.23473 0.23119 0.13201 -0.00094 -0.29726 4 1PZ 0.49379 0.48058 0.40994 0.03074 0.09022 5 2 H 1S -0.00857 0.00150 -0.00268 -0.09534 -0.25119 6 3 H 1S -0.01039 -0.00739 0.01029 0.21670 0.08772 7 4 C 1S -0.00545 -0.00909 0.00684 0.27181 -0.03605 8 1PX -0.07223 0.08605 0.09144 0.57610 -0.04518 9 1PY 0.11078 -0.16882 -0.21630 -0.02118 -0.35043 10 1PZ 0.41745 -0.41344 -0.49307 0.12135 0.20144 11 5 C 1S -0.00543 0.00910 0.00681 -0.27185 -0.03623 12 1PX 0.07223 0.08604 -0.09147 0.57607 0.04519 13 1PY 0.11067 0.16878 -0.21630 0.02114 -0.35064 14 1PZ -0.41743 -0.41338 0.49314 0.12133 -0.20146 15 6 C 1S 0.02270 -0.02400 -0.03304 0.00373 -0.08184 16 1PX 0.07053 -0.07666 0.10636 0.13613 0.01759 17 1PY 0.23477 -0.23123 0.13210 0.00096 -0.29740 18 1PZ -0.49370 0.48053 -0.40998 0.03073 -0.09033 19 7 H 1S -0.06056 -0.04695 0.06023 0.05937 0.39829 20 8 H 1S -0.06062 0.04696 0.06023 -0.05932 0.39861 21 9 H 1S -0.01037 0.00734 0.01035 -0.21673 0.08778 22 10 H 1S -0.00857 -0.00156 -0.00262 0.09535 -0.25145 16 17 18 19 20 V V V V V Eigenvalues -- 0.21082 0.21446 0.21753 0.23287 0.23334 1 1 C 1S 0.07945 -0.19054 -0.09183 0.17510 0.40824 2 1PX 0.07953 -0.22737 -0.44215 -0.37002 -0.12119 3 1PY -0.18247 -0.36119 -0.12615 0.07814 0.09249 4 1PZ 0.10762 0.11590 -0.04490 -0.10368 -0.05724 5 2 H 1S -0.30229 -0.13350 0.13415 0.08431 -0.15063 6 3 H 1S 0.04488 -0.02413 -0.34987 -0.45752 -0.39521 7 4 C 1S -0.24533 0.39128 0.26569 0.04449 -0.23174 8 1PX -0.04811 -0.15211 -0.17577 0.22126 0.20632 9 1PY -0.29899 -0.22540 -0.14614 -0.12037 0.03852 10 1PZ 0.07890 0.03278 0.04448 0.08815 0.00916 11 5 C 1S 0.24531 -0.39036 0.26700 -0.04172 -0.23228 12 1PX -0.04805 -0.15147 0.17622 0.22367 -0.20392 13 1PY 0.29869 0.22491 -0.14693 0.12003 0.04002 14 1PZ 0.07872 0.03255 -0.04458 0.08830 -0.00814 15 6 C 1S -0.07954 0.19012 -0.09240 -0.17956 0.40640 16 1PX 0.07958 -0.22589 0.44296 -0.37134 0.11698 17 1PY 0.18224 0.36079 -0.12738 -0.07937 0.09168 18 1PZ 0.10761 0.11608 0.04449 -0.10431 0.05596 19 7 H 1S 0.43737 -0.15069 -0.10847 0.14802 0.18435 20 8 H 1S -0.43706 0.15032 -0.10893 -0.15031 0.18263 21 9 H 1S -0.04482 0.02305 -0.35005 0.46184 -0.39009 22 10 H 1S 0.30216 0.13404 0.13366 -0.08284 -0.15166 21 22 V V Eigenvalues -- 0.23588 0.24262 1 1 C 1S -0.20126 -0.37833 2 1PX -0.07851 -0.06688 3 1PY 0.30195 0.14932 4 1PZ -0.14609 -0.06870 5 2 H 1S 0.42486 0.40889 6 3 H 1S 0.02420 0.16880 7 4 C 1S -0.17896 -0.01332 8 1PX 0.11231 -0.02101 9 1PY -0.15682 -0.28343 10 1PZ 0.10932 0.08058 11 5 C 1S -0.17896 0.01307 12 1PX -0.11215 -0.02114 13 1PY -0.15727 0.28319 14 1PZ -0.10943 0.08044 15 6 C 1S -0.20201 0.37789 16 1PX 0.07841 -0.06682 17 1PY 0.30204 -0.14878 18 1PZ 0.14619 -0.06860 19 7 H 1S 0.27921 0.20737 20 8 H 1S 0.27949 -0.20698 21 9 H 1S 0.02479 -0.16862 22 10 H 1S 0.42542 -0.40814 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX -0.03937 1.09641 3 1PY -0.05132 -0.04586 1.06593 4 1PZ 0.00993 0.02894 -0.02955 1.04957 5 2 H 1S 0.55357 0.27001 -0.68640 0.34055 0.84622 6 3 H 1S 0.55681 -0.79032 0.04352 -0.17582 -0.00049 7 4 C 1S 0.32541 0.32357 0.38961 -0.09254 0.00429 8 1PX -0.30047 -0.11414 -0.39578 -0.05569 0.01145 9 1PY -0.39579 -0.40503 -0.19098 0.40230 0.01448 10 1PZ 0.09608 -0.05716 0.39949 0.79959 -0.00343 11 5 C 1S -0.00452 -0.01839 0.00050 -0.01515 -0.01914 12 1PX 0.01081 0.02878 0.00663 -0.00264 0.02846 13 1PY 0.00785 -0.00176 -0.01071 -0.03011 0.00013 14 1PZ 0.00458 0.02116 0.01216 -0.01013 0.00392 15 6 C 1S -0.01059 -0.01277 0.01820 0.03165 0.00229 16 1PX 0.01277 0.00770 0.00470 0.00007 -0.00957 17 1PY 0.01822 -0.00470 0.04769 0.09509 -0.00112 18 1PZ -0.03168 0.00008 -0.09508 -0.13934 0.00729 19 7 H 1S -0.00798 -0.00465 -0.02168 0.01315 0.08891 20 8 H 1S 0.03269 0.04106 0.00359 -0.07040 0.00638 21 9 H 1S 0.00386 0.00206 -0.00700 -0.01000 -0.00279 22 10 H 1S 0.00229 0.00957 -0.00111 -0.00728 0.01502 6 7 8 9 10 6 3 H 1S 0.85116 7 4 C 1S -0.01424 1.10583 8 1PX -0.00118 -0.01171 0.97876 9 1PY 0.00990 0.05836 -0.02667 1.03802 10 1PZ -0.00286 -0.02511 0.00896 -0.03114 0.99013 11 5 C 1S 0.05261 0.26155 0.46091 -0.02301 0.10657 12 1PX -0.07807 -0.46090 -0.63702 0.02245 -0.18301 13 1PY -0.00600 -0.02299 -0.02242 0.09263 -0.01956 14 1PZ -0.01769 -0.10656 -0.18299 0.01957 0.18116 15 6 C 1S 0.00386 -0.00452 -0.01081 0.00786 -0.00458 16 1PX -0.00206 0.01839 0.02877 0.00176 0.02116 17 1PY -0.00701 0.00049 -0.00663 -0.01071 -0.01217 18 1PZ 0.01001 0.01516 -0.00263 0.03010 -0.01012 19 7 H 1S -0.02234 0.56267 -0.27282 0.68032 -0.32773 20 8 H 1S -0.01134 -0.02063 -0.02968 0.01342 0.01625 21 9 H 1S 0.00861 0.05261 0.07808 -0.00601 0.01770 22 10 H 1S -0.00279 -0.01914 -0.02846 0.00013 -0.00392 11 12 13 14 15 11 5 C 1S 1.10583 12 1PX 0.01171 0.97877 13 1PY 0.05839 0.02667 1.03801 14 1PZ 0.02508 0.00894 0.03116 0.99014 15 6 C 1S 0.32542 0.30044 -0.39589 -0.09590 1.11921 16 1PX -0.32353 -0.11410 0.40499 -0.05716 0.03936 17 1PY 0.38964 0.39580 -0.19102 -0.39950 -0.05134 18 1PZ 0.09248 -0.05573 -0.40224 0.79961 -0.00987 19 7 H 1S -0.02063 0.02967 0.01343 -0.01625 0.03271 20 8 H 1S 0.56265 0.27286 0.68032 0.32773 -0.00797 21 9 H 1S -0.01424 0.00118 0.00992 0.00281 0.55681 22 10 H 1S 0.00429 -0.01143 0.01450 0.00339 0.55354 16 17 18 19 20 16 1PX 1.09642 17 1PY 0.04586 1.06593 18 1PZ 0.02894 0.02956 1.04957 19 7 H 1S -0.04105 0.00359 0.07038 0.85876 20 8 H 1S 0.00464 -0.02167 -0.01313 -0.00241 0.85875 21 9 H 1S 0.79035 0.04350 0.17567 -0.01135 -0.02234 22 10 H 1S -0.27003 -0.68635 -0.34068 0.00638 0.08892 21 22 21 9 H 1S 0.85115 22 10 H 1S -0.00049 0.84623 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.00000 1.09641 3 1PY 0.00000 0.00000 1.06593 4 1PZ 0.00000 0.00000 0.00000 1.04957 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84622 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 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 0.85116 7 4 C 1S 0.00000 1.10583 8 1PX 0.00000 0.00000 0.97876 9 1PY 0.00000 0.00000 0.00000 1.03802 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.99013 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 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 C 1S 1.10583 12 1PX 0.00000 0.97877 13 1PY 0.00000 0.00000 1.03801 14 1PZ 0.00000 0.00000 0.00000 0.99014 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 1.11921 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 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 1PX 1.09642 17 1PY 0.00000 1.06593 18 1PZ 0.00000 0.00000 1.04957 19 7 H 1S 0.00000 0.00000 0.00000 0.85876 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85875 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 0.85115 22 10 H 1S 0.00000 0.84623 Gross orbital populations: 1 1 1 C 1S 1.11920 2 1PX 1.09641 3 1PY 1.06593 4 1PZ 1.04957 5 2 H 1S 0.84622 6 3 H 1S 0.85116 7 4 C 1S 1.10583 8 1PX 0.97876 9 1PY 1.03802 10 1PZ 0.99013 11 5 C 1S 1.10583 12 1PX 0.97877 13 1PY 1.03801 14 1PZ 0.99014 15 6 C 1S 1.11921 16 1PX 1.09642 17 1PY 1.06593 18 1PZ 1.04957 19 7 H 1S 0.85876 20 8 H 1S 0.85875 21 9 H 1S 0.85115 22 10 H 1S 0.84623 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331111 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.846225 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851158 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112743 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.112755 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.331121 7 H 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 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.858758 0.000000 0.000000 0.000000 8 H 0.000000 0.858753 0.000000 0.000000 9 H 0.000000 0.000000 0.851151 0.000000 10 H 0.000000 0.000000 0.000000 0.846225 Mulliken charges: 1 1 C -0.331111 2 H 0.153775 3 H 0.148842 4 C -0.112743 5 C -0.112755 6 C -0.331121 7 H 0.141242 8 H 0.141247 9 H 0.148849 10 H 0.153775 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028494 4 C 0.028499 5 C 0.028492 6 C -0.028497 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.1427 Z= -0.0006 Tot= 0.1427 N-N= 7.061047196281D+01 E-N=-1.143414828059D+02 KE=-1.311226285282D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034319 -1.013626 2 O -0.942015 -0.919938 3 O -0.802825 -0.789233 4 O -0.683082 -0.673537 5 O -0.614223 -0.577715 6 O -0.544808 -0.475365 7 O -0.536732 -0.498328 8 O -0.471842 -0.460853 9 O -0.434997 -0.423370 10 O -0.413301 -0.383733 11 O -0.359001 -0.340433 12 V 0.019437 -0.241450 13 V 0.063598 -0.213470 14 V 0.160020 -0.164481 15 V 0.195722 -0.190193 16 V 0.210816 -0.215698 17 V 0.214462 -0.145247 18 V 0.217535 -0.160798 19 V 0.232869 -0.178368 20 V 0.233336 -0.205507 21 V 0.235882 -0.192334 22 V 0.242615 -0.195022 Total kinetic energy from orbitals=-1.311226285282D+01 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RPM6|ZDO|C4H6|AOZ15|22-Jan-2018|0| |# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfp rint||Title Card Required||0,1|C,-3.6388706475,-0.1977693985,0.1219662 191|H,-3.2847239409,-1.1549370042,0.4786930736|H,-4.6959520243,-0.1892 198082,-0.0997761228|C,-2.8526206386,0.869352234,-0.0232866825|C,-1.41 50920861,0.8842265339,0.2864554257|C,-0.5630877523,-0.078792678,-0.066 5728585|H,-3.2474124184,1.8252563635,-0.3796524066|H,-1.0799303795,1.7 714640988,0.8315691605|H,0.4928002786,-0.047539406,0.1589119752|H,-0.8 57518331,-0.9644534853,-0.6123394337||Version=EM64W-G09RevD.01|State=1 -A|HF=0.0464523|RMSD=2.606e-009|RMSF=5.029e-005|Dipole=-0.0017362,0.05 58606,0.0054821|PG=C01 [X(C4H6)]||@ IF YOU DON'T HAVE THE LAW - ARGUE THE FACTS. IF YOU DON'T HAVE THE FACTS - ARGUE THE LAW. IF YOU DON'T HAVE EITHER - POUND THE TABLE. Job cpu time: 0 days 0 hours 4 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 09:48:51 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: "H:\Chemistry\Year 3\TS Comp\Exercises\Exercise_1\Butadiene_PM6_Level_with_MOs.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.6388706475,-0.1977693985,0.1219662191 H,0,-3.2847239409,-1.1549370042,0.4786930736 H,0,-4.6959520243,-0.1892198082,-0.0997761228 C,0,-2.8526206386,0.869352234,-0.0232866825 C,0,-1.4150920861,0.8842265339,0.2864554257 C,0,-0.5630877523,-0.078792678,-0.0665728585 H,0,-3.2474124184,1.8252563635,-0.3796524066 H,0,-1.0799303795,1.7714640988,0.8315691605 H,0,0.4928002786,-0.047539406,0.1589119752 H,0,-0.857518331,-0.9644534853,-0.6123394337 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0811 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0801 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3334 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.4706 calculate D2E/DX2 analytically ! ! R5 R(4,7) 1.0939 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.3334 calculate D2E/DX2 analytically ! ! R7 R(5,8) 1.0939 calculate D2E/DX2 analytically ! ! R8 R(6,9) 1.0801 calculate D2E/DX2 analytically ! ! R9 R(6,10) 1.0812 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.2865 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.4572 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.2552 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 124.1622 calculate D2E/DX2 analytically ! ! A5 A(1,4,7) 121.4673 calculate D2E/DX2 analytically ! ! A6 A(5,4,7) 114.3662 calculate D2E/DX2 analytically ! ! A7 A(4,5,6) 124.1621 calculate D2E/DX2 analytically ! ! A8 A(4,5,8) 114.3717 calculate D2E/DX2 analytically ! ! A9 A(6,5,8) 121.4619 calculate D2E/DX2 analytically ! ! A10 A(5,6,9) 123.2611 calculate D2E/DX2 analytically ! ! A11 A(9,6,10) 113.2838 calculate D2E/DX2 analytically ! ! A12 L(5,6,10,9,-1) 236.5449 calculate D2E/DX2 analytically ! ! A13 L(5,6,10,9,-2) 180.4081 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -0.3028 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,7) -179.4991 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 179.2968 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,7) 0.1004 calculate D2E/DX2 analytically ! ! D5 D(1,4,5,6) 44.5765 calculate D2E/DX2 analytically ! ! D6 D(1,4,5,8) -136.1704 calculate D2E/DX2 analytically ! ! D7 D(7,4,5,6) -136.176 calculate D2E/DX2 analytically ! ! D8 D(7,4,5,8) 43.0771 calculate D2E/DX2 analytically ! ! D9 D(4,5,6,9) 179.2763 calculate D2E/DX2 analytically ! ! D10 D(8,5,6,9) 0.0738 calculate D2E/DX2 analytically ! ! D11 D(5,6,9,10) -179.5919 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 -3.638871 -0.197769 0.121966 2 1 0 -3.284724 -1.154937 0.478693 3 1 0 -4.695952 -0.189220 -0.099776 4 6 0 -2.852621 0.869352 -0.023287 5 6 0 -1.415092 0.884227 0.286455 6 6 0 -0.563088 -0.078793 -0.066573 7 1 0 -3.247412 1.825256 -0.379652 8 1 0 -1.079930 1.771464 0.831569 9 1 0 0.492800 -0.047539 0.158912 10 1 0 -0.857518 -0.964453 -0.612339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081131 0.000000 3 H 1.080122 1.805215 0.000000 4 C 1.333430 2.129893 2.127039 0.000000 5 C 2.478500 2.773205 3.473543 1.470595 0.000000 6 C 3.083852 2.977030 4.134473 2.478470 1.333397 7 H 2.120730 3.101564 2.496941 1.093897 2.164864 8 H 3.305993 3.680959 4.217499 2.164952 1.093925 9 H 4.134566 3.949466 5.197128 3.473576 2.127089 10 H 2.977067 2.667951 3.949339 2.773132 2.129868 6 7 8 9 10 6 C 0.000000 7 H 3.305907 0.000000 8 H 2.120669 2.483532 0.000000 9 H 1.080148 4.217417 2.496943 0.000000 10 H 1.081178 3.680790 3.101545 1.805248 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 -1.538551 -0.477743 0.102305 2 1 0 -1.213399 -1.404530 0.554175 3 1 0 -2.595884 -0.457748 -0.117494 4 6 0 -0.719369 0.543143 -0.152188 5 6 0 0.719387 0.543135 0.152168 6 6 0 1.538512 -0.477784 -0.102206 7 1 0 -1.085184 1.470020 -0.603506 8 1 0 1.085322 1.469998 0.603487 9 1 0 2.595940 -0.457785 0.117262 10 1 0 1.213333 -1.404458 -0.554399 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5190074 5.5940380 4.6170451 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.907440897157 -0.902803813602 0.193328942466 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -2.292991417441 -2.654176696999 1.047238627103 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -4.905509840079 -0.865017948355 -0.222032129284 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 -1.359409560293 1.026391268446 -0.287594549839 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 C5 Shell 5 SP 6 bf 11 - 14 1.359443983773 1.026375791553 0.287555825039 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 C6 Shell 6 SP 6 bf 15 - 18 2.907365918529 -0.902880658656 -0.193140530136 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 19 - 19 -2.050699962398 2.777935381060 -1.140461448831 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 H8 Shell 8 S 6 bf 20 - 20 2.050962270898 2.777893039253 1.140425187876 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 4.905614973792 -0.865087426252 0.221593291917 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 2.292867306113 -2.654041875149 -1.047661653963 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 70.6104719628 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "H:\Chemistry\Year 3\TS Comp\Exercises\Exercise_1\Butadiene_PM6_Level_with_MOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464523252268E-01 A.U. after 2 cycles NFock= 1 Conv=0.26D-09 -V/T= 1.0035 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=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=2.33D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.16D-03 Max=3.10D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=8.51D-04 Max=3.60D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.14D-05 Max=2.78D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=8.88D-06 Max=3.00D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=9.75D-07 Max=3.43D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 13 RMS=1.53D-07 Max=4.94D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 1 RMS=1.49D-08 Max=6.73D-08 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=8.85D-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 -- -1.03432 -0.94202 -0.80283 -0.68308 -0.61422 Alpha occ. eigenvalues -- -0.54481 -0.53673 -0.47184 -0.43500 -0.41330 Alpha occ. eigenvalues -- -0.35900 Alpha virt. eigenvalues -- 0.01944 0.06360 0.16002 0.19572 0.21082 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23588 Alpha virt. eigenvalues -- 0.24262 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03432 -0.94202 -0.80283 -0.68308 -0.61422 1 1 C 1S 0.36776 0.47760 0.37316 0.22772 0.04130 2 1PX 0.11689 0.02861 -0.10603 -0.12954 -0.34807 3 1PY 0.10334 0.09704 -0.13102 -0.29626 0.14108 4 1PZ -0.02206 -0.02769 0.01877 0.11760 -0.09469 5 2 H 1S 0.14534 0.17417 0.22756 0.26518 -0.14763 6 3 H 1S 0.12214 0.21094 0.22888 0.17460 0.25326 7 4 C 1S 0.50842 0.32404 -0.28403 -0.30960 -0.00223 8 1PX 0.05425 -0.22634 -0.23255 0.14599 -0.29113 9 1PY -0.08922 -0.10312 -0.23129 -0.13390 0.30507 10 1PZ 0.03969 0.01369 0.01214 0.12959 -0.11792 11 5 C 1S 0.50844 -0.32403 -0.28398 0.30963 -0.00222 12 1PX -0.05424 -0.22634 0.23257 0.14598 0.29115 13 1PY -0.08924 0.10313 -0.23128 0.13391 0.30508 14 1PZ -0.03969 0.01368 -0.01212 0.12960 0.11791 15 6 C 1S 0.36779 -0.47757 0.37315 -0.22777 0.04129 16 1PX -0.11689 0.02861 0.10603 -0.12958 0.34809 17 1PY 0.10337 -0.09706 -0.13097 0.29627 0.14108 18 1PZ 0.02203 -0.02764 -0.01881 0.11766 0.09468 19 7 H 1S 0.18134 0.13797 -0.19868 -0.27750 0.26568 20 8 H 1S 0.18134 -0.13797 -0.19862 0.27752 0.26570 21 9 H 1S 0.12213 -0.21091 0.22887 -0.17466 0.25326 22 10 H 1S 0.14535 -0.17415 0.22753 -0.26521 -0.14763 6 7 8 9 10 O O O O O Eigenvalues -- -0.54481 -0.53673 -0.47184 -0.43500 -0.41330 1 1 C 1S -0.01899 0.01251 -0.01538 -0.00803 -0.04579 2 1PX 0.15670 0.44840 0.19223 -0.31078 -0.14288 3 1PY 0.40273 0.07123 -0.38445 0.11581 0.06676 4 1PZ -0.16551 0.15139 0.08573 -0.12741 0.42739 5 2 H 1S -0.27096 0.09259 0.31047 -0.21707 0.04671 6 3 H 1S -0.09538 -0.32548 -0.17141 0.27256 0.01830 7 4 C 1S 0.00869 0.05362 0.08173 0.05073 0.02555 8 1PX -0.31062 -0.04400 0.06032 0.40061 -0.08541 9 1PY -0.30631 -0.24116 0.20643 -0.14861 0.32706 10 1PZ 0.00031 0.24790 -0.25047 0.11113 0.38943 11 5 C 1S 0.00865 -0.05361 -0.08174 0.05074 -0.02556 12 1PX 0.31055 -0.04413 0.06047 -0.40059 -0.08553 13 1PY -0.30621 0.24131 -0.20650 -0.14858 -0.32703 14 1PZ -0.00009 0.24787 -0.25040 -0.11123 0.38949 15 6 C 1S -0.01899 -0.01247 0.01536 -0.00803 0.04588 16 1PX -0.15655 0.44846 0.19214 0.31085 -0.14280 17 1PY 0.40258 -0.07141 0.38450 0.11590 -0.06684 18 1PZ 0.16562 0.15127 0.08579 0.12736 0.42748 19 7 H 1S -0.11290 -0.17831 0.25734 -0.23397 0.14567 20 8 H 1S -0.11279 0.17837 -0.25731 -0.23399 -0.14567 21 9 H 1S -0.09529 0.32551 0.17133 0.27261 -0.01825 22 10 H 1S -0.27092 -0.09247 -0.31049 -0.21714 -0.04673 11 12 13 14 15 O V V V V Eigenvalues -- -0.35900 0.01944 0.06360 0.16002 0.19572 1 1 C 1S 0.02280 0.02411 -0.03295 -0.00372 -0.08190 2 1PX -0.07058 -0.07671 -0.10640 0.13610 -0.01771 3 1PY 0.23473 0.23119 0.13201 -0.00094 -0.29726 4 1PZ 0.49379 0.48058 0.40994 0.03074 0.09022 5 2 H 1S -0.00857 0.00150 -0.00268 -0.09534 -0.25119 6 3 H 1S -0.01039 -0.00739 0.01029 0.21670 0.08772 7 4 C 1S -0.00545 -0.00909 0.00684 0.27181 -0.03605 8 1PX -0.07223 0.08605 0.09144 0.57610 -0.04518 9 1PY 0.11078 -0.16882 -0.21630 -0.02118 -0.35043 10 1PZ 0.41745 -0.41344 -0.49307 0.12135 0.20144 11 5 C 1S -0.00543 0.00910 0.00681 -0.27185 -0.03623 12 1PX 0.07223 0.08604 -0.09147 0.57607 0.04519 13 1PY 0.11067 0.16878 -0.21630 0.02114 -0.35064 14 1PZ -0.41743 -0.41338 0.49314 0.12133 -0.20146 15 6 C 1S 0.02270 -0.02400 -0.03304 0.00373 -0.08184 16 1PX 0.07053 -0.07666 0.10636 0.13613 0.01759 17 1PY 0.23477 -0.23123 0.13210 0.00096 -0.29740 18 1PZ -0.49370 0.48053 -0.40998 0.03073 -0.09033 19 7 H 1S -0.06056 -0.04695 0.06023 0.05937 0.39829 20 8 H 1S -0.06062 0.04696 0.06023 -0.05932 0.39861 21 9 H 1S -0.01037 0.00734 0.01035 -0.21673 0.08778 22 10 H 1S -0.00857 -0.00156 -0.00262 0.09535 -0.25145 16 17 18 19 20 V V V V V Eigenvalues -- 0.21082 0.21446 0.21753 0.23287 0.23334 1 1 C 1S 0.07945 -0.19054 -0.09183 0.17510 0.40824 2 1PX 0.07953 -0.22737 -0.44215 -0.37002 -0.12119 3 1PY -0.18247 -0.36119 -0.12615 0.07814 0.09249 4 1PZ 0.10762 0.11590 -0.04490 -0.10368 -0.05724 5 2 H 1S -0.30229 -0.13350 0.13415 0.08431 -0.15063 6 3 H 1S 0.04488 -0.02413 -0.34987 -0.45752 -0.39521 7 4 C 1S -0.24533 0.39128 0.26569 0.04449 -0.23174 8 1PX -0.04811 -0.15211 -0.17577 0.22126 0.20632 9 1PY -0.29899 -0.22540 -0.14614 -0.12037 0.03852 10 1PZ 0.07890 0.03278 0.04448 0.08815 0.00916 11 5 C 1S 0.24531 -0.39036 0.26700 -0.04172 -0.23228 12 1PX -0.04805 -0.15147 0.17622 0.22367 -0.20392 13 1PY 0.29869 0.22491 -0.14693 0.12003 0.04002 14 1PZ 0.07872 0.03255 -0.04458 0.08830 -0.00814 15 6 C 1S -0.07954 0.19012 -0.09240 -0.17956 0.40640 16 1PX 0.07958 -0.22589 0.44296 -0.37134 0.11698 17 1PY 0.18224 0.36079 -0.12738 -0.07937 0.09168 18 1PZ 0.10761 0.11608 0.04449 -0.10431 0.05596 19 7 H 1S 0.43737 -0.15069 -0.10847 0.14802 0.18435 20 8 H 1S -0.43706 0.15032 -0.10893 -0.15031 0.18263 21 9 H 1S -0.04482 0.02305 -0.35005 0.46184 -0.39009 22 10 H 1S 0.30216 0.13404 0.13366 -0.08284 -0.15165 21 22 V V Eigenvalues -- 0.23588 0.24262 1 1 C 1S -0.20126 -0.37833 2 1PX -0.07851 -0.06688 3 1PY 0.30195 0.14932 4 1PZ -0.14609 -0.06870 5 2 H 1S 0.42486 0.40889 6 3 H 1S 0.02420 0.16880 7 4 C 1S -0.17896 -0.01332 8 1PX 0.11231 -0.02101 9 1PY -0.15682 -0.28343 10 1PZ 0.10932 0.08058 11 5 C 1S -0.17896 0.01307 12 1PX -0.11215 -0.02114 13 1PY -0.15727 0.28319 14 1PZ -0.10943 0.08044 15 6 C 1S -0.20201 0.37789 16 1PX 0.07841 -0.06682 17 1PY 0.30204 -0.14878 18 1PZ 0.14619 -0.06860 19 7 H 1S 0.27921 0.20737 20 8 H 1S 0.27949 -0.20698 21 9 H 1S 0.02479 -0.16862 22 10 H 1S 0.42542 -0.40814 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX -0.03937 1.09641 3 1PY -0.05132 -0.04586 1.06593 4 1PZ 0.00993 0.02894 -0.02955 1.04957 5 2 H 1S 0.55357 0.27001 -0.68640 0.34055 0.84622 6 3 H 1S 0.55681 -0.79032 0.04352 -0.17582 -0.00049 7 4 C 1S 0.32541 0.32357 0.38961 -0.09254 0.00429 8 1PX -0.30047 -0.11414 -0.39578 -0.05569 0.01145 9 1PY -0.39579 -0.40503 -0.19098 0.40230 0.01448 10 1PZ 0.09608 -0.05716 0.39949 0.79959 -0.00343 11 5 C 1S -0.00452 -0.01839 0.00050 -0.01515 -0.01914 12 1PX 0.01081 0.02878 0.00663 -0.00264 0.02846 13 1PY 0.00785 -0.00176 -0.01071 -0.03011 0.00013 14 1PZ 0.00458 0.02116 0.01216 -0.01013 0.00392 15 6 C 1S -0.01059 -0.01277 0.01820 0.03165 0.00229 16 1PX 0.01277 0.00770 0.00470 0.00007 -0.00957 17 1PY 0.01822 -0.00470 0.04769 0.09509 -0.00112 18 1PZ -0.03168 0.00008 -0.09508 -0.13934 0.00729 19 7 H 1S -0.00798 -0.00465 -0.02168 0.01315 0.08891 20 8 H 1S 0.03269 0.04106 0.00359 -0.07040 0.00638 21 9 H 1S 0.00386 0.00206 -0.00700 -0.01000 -0.00279 22 10 H 1S 0.00229 0.00957 -0.00111 -0.00728 0.01502 6 7 8 9 10 6 3 H 1S 0.85116 7 4 C 1S -0.01424 1.10583 8 1PX -0.00118 -0.01171 0.97876 9 1PY 0.00990 0.05836 -0.02667 1.03802 10 1PZ -0.00286 -0.02511 0.00896 -0.03114 0.99013 11 5 C 1S 0.05261 0.26155 0.46091 -0.02301 0.10657 12 1PX -0.07807 -0.46090 -0.63702 0.02245 -0.18301 13 1PY -0.00600 -0.02299 -0.02242 0.09263 -0.01956 14 1PZ -0.01769 -0.10656 -0.18299 0.01957 0.18116 15 6 C 1S 0.00386 -0.00452 -0.01081 0.00786 -0.00458 16 1PX -0.00206 0.01839 0.02877 0.00176 0.02116 17 1PY -0.00701 0.00049 -0.00663 -0.01071 -0.01217 18 1PZ 0.01001 0.01516 -0.00263 0.03010 -0.01012 19 7 H 1S -0.02234 0.56267 -0.27282 0.68032 -0.32773 20 8 H 1S -0.01134 -0.02063 -0.02968 0.01342 0.01625 21 9 H 1S 0.00861 0.05261 0.07808 -0.00601 0.01770 22 10 H 1S -0.00279 -0.01914 -0.02846 0.00013 -0.00392 11 12 13 14 15 11 5 C 1S 1.10583 12 1PX 0.01171 0.97877 13 1PY 0.05839 0.02667 1.03801 14 1PZ 0.02508 0.00894 0.03116 0.99014 15 6 C 1S 0.32542 0.30044 -0.39589 -0.09590 1.11921 16 1PX -0.32353 -0.11410 0.40499 -0.05716 0.03936 17 1PY 0.38964 0.39580 -0.19102 -0.39950 -0.05134 18 1PZ 0.09248 -0.05573 -0.40224 0.79961 -0.00987 19 7 H 1S -0.02063 0.02967 0.01343 -0.01625 0.03271 20 8 H 1S 0.56265 0.27286 0.68032 0.32773 -0.00797 21 9 H 1S -0.01424 0.00118 0.00992 0.00281 0.55681 22 10 H 1S 0.00429 -0.01143 0.01450 0.00339 0.55354 16 17 18 19 20 16 1PX 1.09642 17 1PY 0.04586 1.06593 18 1PZ 0.02894 0.02956 1.04957 19 7 H 1S -0.04105 0.00359 0.07038 0.85876 20 8 H 1S 0.00464 -0.02167 -0.01313 -0.00241 0.85875 21 9 H 1S 0.79035 0.04350 0.17567 -0.01135 -0.02234 22 10 H 1S -0.27003 -0.68635 -0.34068 0.00638 0.08892 21 22 21 9 H 1S 0.85115 22 10 H 1S -0.00049 0.84623 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.00000 1.09641 3 1PY 0.00000 0.00000 1.06593 4 1PZ 0.00000 0.00000 0.00000 1.04957 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84622 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 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 0.85116 7 4 C 1S 0.00000 1.10583 8 1PX 0.00000 0.00000 0.97876 9 1PY 0.00000 0.00000 0.00000 1.03802 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.99013 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 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 C 1S 1.10583 12 1PX 0.00000 0.97877 13 1PY 0.00000 0.00000 1.03801 14 1PZ 0.00000 0.00000 0.00000 0.99014 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 1.11921 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 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 1PX 1.09642 17 1PY 0.00000 1.06593 18 1PZ 0.00000 0.00000 1.04957 19 7 H 1S 0.00000 0.00000 0.00000 0.85876 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85875 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 0.85115 22 10 H 1S 0.00000 0.84623 Gross orbital populations: 1 1 1 C 1S 1.11920 2 1PX 1.09641 3 1PY 1.06593 4 1PZ 1.04957 5 2 H 1S 0.84622 6 3 H 1S 0.85116 7 4 C 1S 1.10583 8 1PX 0.97876 9 1PY 1.03802 10 1PZ 0.99013 11 5 C 1S 1.10583 12 1PX 0.97877 13 1PY 1.03801 14 1PZ 0.99014 15 6 C 1S 1.11921 16 1PX 1.09642 17 1PY 1.06593 18 1PZ 1.04957 19 7 H 1S 0.85876 20 8 H 1S 0.85875 21 9 H 1S 0.85115 22 10 H 1S 0.84623 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331111 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.846225 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851158 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112743 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.112755 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.331121 7 H 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 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.858758 0.000000 0.000000 0.000000 8 H 0.000000 0.858753 0.000000 0.000000 9 H 0.000000 0.000000 0.851151 0.000000 10 H 0.000000 0.000000 0.000000 0.846225 Mulliken charges: 1 1 C -0.331111 2 H 0.153775 3 H 0.148842 4 C -0.112743 5 C -0.112755 6 C -0.331121 7 H 0.141242 8 H 0.141247 9 H 0.148849 10 H 0.153775 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028494 4 C 0.028499 5 C 0.028492 6 C -0.028497 APT charges: 1 1 C -0.427438 2 H 0.168144 3 H 0.195545 4 C -0.085372 5 C -0.085418 6 C -0.427422 7 H 0.149129 8 H 0.149130 9 H 0.195552 10 H 0.168133 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063749 4 C 0.063757 5 C 0.063712 6 C -0.063737 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.1427 Z= -0.0006 Tot= 0.1427 N-N= 7.061047196281D+01 E-N=-1.143414828065D+02 KE=-1.311226285262D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034319 -1.013626 2 O -0.942015 -0.919938 3 O -0.802825 -0.789233 4 O -0.683082 -0.673537 5 O -0.614223 -0.577715 6 O -0.544808 -0.475365 7 O -0.536732 -0.498328 8 O -0.471842 -0.460853 9 O -0.434997 -0.423370 10 O -0.413301 -0.383733 11 O -0.359001 -0.340433 12 V 0.019437 -0.241450 13 V 0.063598 -0.213470 14 V 0.160020 -0.164481 15 V 0.195722 -0.190193 16 V 0.210816 -0.215698 17 V 0.214462 -0.145247 18 V 0.217535 -0.160798 19 V 0.232869 -0.178368 20 V 0.233336 -0.205507 21 V 0.235882 -0.192334 22 V 0.242615 -0.195022 Total kinetic energy from orbitals=-1.311226285262D+01 Exact polarizability: 50.219 0.000 36.602 -3.202 -0.002 11.227 Approx polarizability: 30.375 0.001 29.166 -1.594 -0.002 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 --- -4.5609 -3.8530 -0.1323 0.1237 0.1763 5.3906 Low frequencies --- 78.1771 282.0058 431.4738 Diagonal vibrational polarizability: 1.8277150 2.9919394 5.6176520 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 -- 78.1771 282.0058 431.4738 Red. masses -- 1.6813 2.2347 1.3839 Frc consts -- 0.0061 0.1047 0.1518 IR Inten -- 0.2000 0.7310 7.4119 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.06 0.08 0.20 -0.05 0.02 0.04 0.02 0.04 2 1 -0.17 0.18 0.39 0.38 0.11 0.22 0.27 -0.06 -0.29 3 1 -0.04 0.05 -0.07 0.22 -0.35 -0.07 -0.04 0.02 0.49 4 6 0.02 -0.06 -0.11 0.02 0.08 -0.08 -0.05 0.07 -0.07 5 6 -0.02 -0.06 0.11 -0.02 0.08 0.08 -0.05 -0.07 -0.07 6 6 0.07 0.06 -0.08 -0.20 -0.05 -0.02 0.04 -0.02 0.04 7 1 0.15 -0.17 -0.44 -0.03 -0.04 -0.25 -0.12 0.16 0.20 8 1 -0.15 -0.17 0.44 0.03 -0.04 0.25 -0.12 -0.16 0.20 9 1 0.04 0.05 0.07 -0.22 -0.35 0.07 -0.04 -0.02 0.49 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 -- 601.7710 675.2762 915.5610 Red. masses -- 1.7103 1.3261 1.5071 Frc consts -- 0.3649 0.3563 0.7444 IR Inten -- 1.8414 0.5709 5.0082 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 -0.02 -0.02 -0.02 0.00 0.12 -0.01 0.03 2 1 0.26 0.24 0.28 -0.15 0.12 0.36 -0.36 -0.16 -0.02 3 1 0.11 -0.38 -0.29 0.08 -0.17 -0.52 0.14 0.52 -0.16 4 6 -0.09 0.14 0.02 -0.03 0.02 0.11 0.08 -0.01 0.02 5 6 -0.09 -0.14 0.02 0.03 0.02 -0.11 -0.08 -0.01 -0.02 6 6 0.05 -0.03 -0.02 0.02 -0.02 0.01 -0.12 -0.01 -0.03 7 1 0.02 0.12 -0.07 -0.08 -0.01 0.08 -0.02 -0.06 -0.03 8 1 0.02 -0.12 -0.07 0.08 -0.01 -0.08 0.02 -0.06 0.03 9 1 0.11 0.38 -0.29 -0.08 -0.17 0.52 -0.14 0.52 0.16 10 1 0.26 -0.24 0.28 0.15 0.12 -0.36 0.36 -0.16 0.02 7 8 9 A A A Frequencies -- 935.5707 973.2035 1038.7649 Red. masses -- 1.1661 1.3851 1.5462 Frc consts -- 0.6013 0.7729 0.9830 IR Inten -- 28.9757 4.8029 38.7622 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 0.01 0.02 0.02 -0.10 0.03 -0.04 2 1 0.15 -0.05 -0.22 0.00 0.10 0.20 0.34 0.20 0.09 3 1 -0.06 -0.03 0.23 0.03 -0.02 -0.08 -0.12 -0.42 0.20 4 6 -0.01 0.02 0.07 0.05 -0.05 -0.11 0.07 -0.08 0.00 5 6 -0.01 -0.02 0.07 -0.05 -0.05 0.11 0.07 0.08 0.00 6 6 -0.01 0.00 -0.03 -0.01 0.02 -0.02 -0.10 -0.03 -0.04 7 1 0.20 -0.19 -0.54 -0.05 0.26 0.60 0.19 0.08 0.20 8 1 0.20 0.19 -0.54 0.05 0.26 -0.60 0.19 -0.08 0.20 9 1 -0.06 0.03 0.23 -0.03 -0.02 0.08 -0.12 0.42 0.20 10 1 0.15 0.05 -0.22 0.00 0.10 -0.20 0.34 -0.20 0.09 10 11 12 A A A Frequencies -- 1045.1923 1046.8935 1137.0815 Red. masses -- 1.3422 1.3380 1.6112 Frc consts -- 0.8639 0.8640 1.2274 IR Inten -- 18.1495 134.7638 0.0657 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 -0.11 -0.03 0.05 0.10 0.02 0.05 -0.02 2 1 -0.09 0.20 0.47 0.13 -0.17 -0.45 0.27 0.12 0.00 3 1 -0.09 0.18 0.44 0.07 -0.21 -0.41 0.04 -0.03 -0.01 4 6 -0.01 0.01 0.03 0.01 -0.02 -0.02 0.11 -0.06 0.09 5 6 0.00 0.01 -0.03 0.01 0.02 -0.03 -0.11 -0.06 -0.09 6 6 -0.02 -0.04 0.11 -0.03 -0.05 0.11 -0.02 0.05 0.02 7 1 -0.02 0.00 0.02 0.02 -0.02 -0.04 0.61 0.11 0.00 8 1 0.02 0.00 -0.02 0.02 0.02 -0.04 -0.61 0.11 0.00 9 1 0.09 0.17 -0.42 0.08 0.22 -0.43 -0.04 -0.04 0.01 10 1 0.08 0.19 -0.45 0.13 0.18 -0.47 -0.27 0.12 0.00 13 14 15 A A A Frequencies -- 1259.5405 1286.1736 1328.6807 Red. masses -- 1.1425 1.3848 1.0874 Frc consts -- 1.0679 1.3497 1.1311 IR Inten -- 0.3145 0.2038 10.9243 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 -0.03 0.02 -0.06 0.02 -0.02 -0.03 0.01 2 1 0.19 0.12 -0.01 -0.33 -0.16 0.02 0.46 0.15 0.04 3 1 0.00 0.05 -0.02 -0.01 -0.08 0.04 0.03 0.46 -0.18 4 6 0.04 -0.01 0.03 -0.09 0.05 -0.03 -0.03 -0.03 0.00 5 6 0.04 0.01 0.03 0.09 0.05 0.03 -0.03 0.03 0.00 6 6 -0.01 -0.05 -0.03 -0.02 -0.06 -0.02 -0.02 0.03 0.01 7 1 -0.60 -0.28 -0.03 0.50 0.29 0.01 0.14 0.04 0.02 8 1 -0.60 0.28 -0.03 -0.50 0.29 -0.01 0.14 -0.04 0.02 9 1 0.00 -0.05 -0.02 0.01 -0.08 -0.04 0.03 -0.46 -0.18 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 -- 1350.6291 1778.4963 1789.7212 Red. masses -- 1.2739 8.4042 9.0965 Frc consts -- 1.3692 15.6622 17.1671 IR Inten -- 24.4748 2.3331 0.9371 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 0.42 0.12 0.04 0.11 -0.16 0.10 -0.10 0.18 -0.08 3 1 0.02 0.49 -0.20 -0.20 0.03 -0.08 0.19 0.01 0.02 4 6 -0.08 0.00 -0.02 0.27 0.33 -0.07 -0.37 -0.28 0.05 5 6 0.08 0.00 0.02 0.26 -0.33 -0.07 0.38 -0.29 -0.05 6 6 0.03 -0.06 -0.02 -0.24 0.30 0.07 -0.24 0.29 0.07 7 1 0.09 0.06 0.00 -0.23 0.06 -0.10 -0.01 -0.20 0.09 8 1 -0.09 0.06 0.00 -0.23 -0.06 -0.10 0.01 -0.20 -0.09 9 1 -0.02 0.49 0.20 -0.20 -0.03 -0.08 -0.19 0.01 -0.02 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 -- 2721.4213 2723.4861 2746.2758 Red. masses -- 1.0801 1.0831 1.0831 Frc consts -- 4.7131 4.7335 4.8127 IR Inten -- 33.7580 0.0489 74.2162 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 -0.10 0.37 -0.18 0.11 -0.40 0.19 -0.05 0.21 -0.10 3 1 -0.37 -0.02 -0.07 0.43 0.02 0.08 -0.29 -0.01 -0.05 4 6 -0.01 0.02 -0.01 0.00 -0.02 0.01 0.02 -0.04 0.02 5 6 -0.01 -0.02 -0.01 0.00 -0.02 -0.01 0.02 0.04 0.02 6 6 0.04 0.03 0.02 0.04 0.03 0.02 0.03 0.02 0.01 7 1 0.13 -0.33 0.16 -0.12 0.30 -0.15 -0.19 0.50 -0.24 8 1 0.13 0.34 0.17 0.11 0.29 0.14 -0.19 -0.50 -0.24 9 1 -0.40 0.02 -0.07 -0.41 0.02 -0.07 -0.30 0.01 -0.05 10 1 -0.11 -0.39 -0.19 -0.10 -0.38 -0.18 -0.05 -0.22 -0.10 22 23 24 A A A Frequencies -- 2752.3186 2784.4877 2790.5263 Red. masses -- 1.0855 1.0550 1.0544 Frc consts -- 4.8448 4.8193 4.8377 IR Inten -- 128.3770 140.9824 74.7087 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.01 -0.03 -0.03 0.01 0.03 0.04 -0.01 2 1 0.05 -0.20 0.10 -0.15 0.42 -0.21 0.15 -0.43 0.21 3 1 0.25 0.01 0.05 0.49 -0.01 0.10 -0.49 0.01 -0.10 4 6 -0.01 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.03 0.02 0.01 -0.03 0.04 0.01 -0.03 0.03 0.01 7 1 0.20 -0.53 0.26 -0.01 0.04 -0.02 0.00 -0.02 0.01 8 1 -0.20 -0.52 -0.25 -0.01 -0.04 -0.02 0.00 -0.02 -0.01 9 1 -0.24 0.01 -0.04 0.49 0.01 0.10 0.48 0.01 0.10 10 1 -0.05 -0.20 -0.09 -0.15 -0.43 -0.21 -0.15 -0.42 -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 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 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 -- 83.86731 322.61869 390.88663 X 0.99998 0.00000 0.00663 Y 0.00000 1.00000 0.00002 Z -0.00663 -0.00002 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03275 0.26847 0.22158 Rotational constants (GHZ): 21.51901 5.59404 4.61705 Zero-point vibrational energy 206192.7 (Joules/Mol) 49.28124 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 112.48 405.74 620.79 865.81 971.57 (Kelvin) 1317.29 1346.08 1400.22 1494.55 1503.80 1506.24 1636.00 1812.20 1850.51 1911.67 1943.25 2558.86 2575.01 3915.51 3918.48 3951.27 3959.97 4006.25 4014.94 Zero-point correction= 0.078535 (Hartree/Particle) Thermal correction to Energy= 0.083451 Thermal correction to Enthalpy= 0.084395 Thermal correction to Gibbs Free Energy= 0.051320 Sum of electronic and zero-point Energies= 0.124987 Sum of electronic and thermal Energies= 0.129903 Sum of electronic and thermal Enthalpies= 0.130847 Sum of electronic and thermal Free Energies= 0.097772 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.366 16.166 69.613 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.874 Vibrational 50.589 10.204 7.855 Vibration 1 0.599 1.964 3.936 Vibration 2 0.681 1.707 1.521 Vibration 3 0.793 1.402 0.854 Vibration 4 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.248147D-23 -23.605292 -54.353193 Total V=0 0.329659D+13 12.518064 28.823908 Vib (Bot) 0.431602D-35 -35.364917 -81.430730 Vib (Bot) 1 0.263506D+01 0.420790 0.968905 Vib (Bot) 2 0.681042D+00 -0.166826 -0.384131 Vib (Bot) 3 0.403358D+00 -0.394310 -0.907932 Vib (Bot) 4 0.247682D+00 -0.606106 -1.395611 Vib (V=0) 0.573376D+01 0.758439 1.746371 Vib (V=0) 1 0.318208D+01 0.502711 1.157534 Vib (V=0) 2 0.134488D+01 0.128683 0.296303 Vib (V=0) 3 0.114242D+01 0.057824 0.133145 Vib (V=0) 4 0.105798D+01 0.024479 0.056365 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368140D+05 4.566013 10.513633 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022654 -0.000012756 -0.000051957 2 1 -0.000013737 0.000000999 0.000027063 3 1 -0.000000332 -0.000001985 0.000021233 4 6 -0.000127552 0.000058659 -0.000076192 5 6 0.000114463 0.000074514 0.000124404 6 6 0.000018173 -0.000051693 -0.000031910 7 1 0.000008675 -0.000038096 0.000033582 8 1 -0.000021511 -0.000037255 -0.000045720 9 1 -0.000019069 -0.000003567 -0.000003771 10 1 0.000018235 0.000011180 0.000003268 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127552 RMS 0.000050290 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000117488 RMS 0.000028971 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 0.01678 0.02018 0.02600 0.03874 Eigenvalues --- 0.04706 0.06336 0.08557 0.08610 0.10481 Eigenvalues --- 0.10541 0.10956 0.11250 0.13371 0.14029 Eigenvalues --- 0.26892 0.26926 0.27505 0.27641 0.28094 Eigenvalues --- 0.28163 0.42721 0.77725 0.78889 Angle between quadratic step and forces= 54.59 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024779 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04304 0.00000 0.00000 0.00001 0.00001 2.04305 R2 2.04114 0.00000 0.00000 -0.00001 -0.00001 2.04113 R3 2.51982 0.00001 0.00000 0.00000 0.00000 2.51982 R4 2.77902 0.00012 0.00000 0.00036 0.00036 2.77938 R5 2.06717 -0.00005 0.00000 -0.00024 -0.00024 2.06692 R6 2.51975 0.00005 0.00000 0.00006 0.00006 2.51982 R7 2.06722 -0.00006 0.00000 -0.00030 -0.00030 2.06692 R8 2.04118 -0.00002 0.00000 -0.00006 -0.00006 2.04113 R9 2.04313 -0.00002 0.00000 -0.00008 -0.00008 2.04305 A1 1.97722 -0.00001 0.00000 -0.00015 -0.00015 1.97708 A2 2.15474 0.00001 0.00000 0.00009 0.00009 2.15483 A3 2.15121 0.00000 0.00000 0.00005 0.00005 2.15126 A4 2.16704 -0.00002 0.00000 -0.00024 -0.00024 2.16680 A5 2.12000 0.00001 0.00000 0.00013 0.00013 2.12013 A6 1.99607 0.00002 0.00000 0.00011 0.00011 1.99617 A7 2.16704 -0.00002 0.00000 -0.00024 -0.00024 2.16680 A8 1.99616 0.00000 0.00000 0.00001 0.00001 1.99617 A9 2.11991 0.00002 0.00000 0.00022 0.00022 2.12013 A10 2.15131 -0.00001 0.00000 -0.00005 -0.00005 2.15126 A11 1.97718 -0.00001 0.00000 -0.00010 -0.00010 1.97708 A12 4.12849 -0.00002 0.00000 -0.00015 -0.00015 4.12834 A13 3.14872 0.00001 0.00000 -0.00002 -0.00002 3.14870 D1 -0.00528 0.00002 0.00000 0.00044 0.00044 -0.00484 D2 -3.13285 0.00003 0.00000 0.00082 0.00082 -3.13203 D3 3.12932 -0.00002 0.00000 -0.00039 -0.00039 3.12893 D4 0.00175 -0.00001 0.00000 -0.00002 -0.00002 0.00174 D5 0.77801 0.00001 0.00000 -0.00003 -0.00003 0.77798 D6 -2.37662 0.00000 0.00000 -0.00048 -0.00048 -2.37710 D7 -2.37672 0.00000 0.00000 -0.00038 -0.00038 -2.37710 D8 0.75184 -0.00002 0.00000 -0.00083 -0.00083 0.75101 D9 3.12896 0.00000 0.00000 -0.00003 -0.00003 3.12893 D10 0.00129 0.00002 0.00000 0.00045 0.00045 0.00174 D11 -3.13447 0.00001 0.00000 -0.00002 -0.00002 -3.13449 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.000513 0.001800 YES RMS Displacement 0.000248 0.001200 YES Predicted change in Energy=-8.105216D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0811 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0801 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3334 -DE/DX = 0.0 ! ! R4 R(4,5) 1.4706 -DE/DX = 0.0001 ! ! R5 R(4,7) 1.0939 -DE/DX = 0.0 ! ! R6 R(5,6) 1.3334 -DE/DX = 0.0001 ! ! R7 R(5,8) 1.0939 -DE/DX = -0.0001 ! ! R8 R(6,9) 1.0801 -DE/DX = 0.0 ! ! R9 R(6,10) 1.0812 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.2865 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.4572 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.2552 -DE/DX = 0.0 ! ! A4 A(1,4,5) 124.1622 -DE/DX = 0.0 ! ! A5 A(1,4,7) 121.4673 -DE/DX = 0.0 ! ! A6 A(5,4,7) 114.3662 -DE/DX = 0.0 ! ! A7 A(4,5,6) 124.1621 -DE/DX = 0.0 ! ! A8 A(4,5,8) 114.3717 -DE/DX = 0.0 ! ! A9 A(6,5,8) 121.4619 -DE/DX = 0.0 ! ! A10 A(5,6,9) 123.2611 -DE/DX = 0.0 ! ! A11 A(9,6,10) 113.2838 -DE/DX = 0.0 ! ! A12 L(5,6,10,9,-1) 236.5449 -DE/DX = 0.0 ! ! A13 L(5,6,10,9,-2) 180.4081 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.3028 -DE/DX = 0.0 ! ! D2 D(2,1,4,7) -179.4991 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 179.2968 -DE/DX = 0.0 ! ! D4 D(3,1,4,7) 0.1004 -DE/DX = 0.0 ! ! D5 D(1,4,5,6) 44.5765 -DE/DX = 0.0 ! ! D6 D(1,4,5,8) -136.1704 -DE/DX = 0.0 ! ! D7 D(7,4,5,6) -136.176 -DE/DX = 0.0 ! ! D8 D(7,4,5,8) 43.0771 -DE/DX = 0.0 ! ! D9 D(4,5,6,9) 179.2763 -DE/DX = 0.0 ! ! D10 D(8,5,6,9) 0.0738 -DE/DX = 0.0 ! ! D11 D(5,6,9,10) -179.5919 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-273|Freq|RPM6|ZDO|C4H6|AOZ15|22-Jan-2018|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-3.6388706475,-0.1977693985,0.1219662191|H,-3.284 7239409,-1.1549370042,0.4786930736|H,-4.6959520243,-0.1892198082,-0.09 97761228|C,-2.8526206386,0.869352234,-0.0232866825|C,-1.4150920861,0.8 842265339,0.2864554257|C,-0.5630877523,-0.078792678,-0.0665728585|H,-3 .2474124184,1.8252563635,-0.3796524066|H,-1.0799303795,1.7714640988,0. 8315691605|H,0.4928002786,-0.047539406,0.1589119752|H,-0.857518331,-0. 9644534853,-0.6123394337||Version=EM64W-G09RevD.01|State=1-A|HF=0.0464 523|RMSD=2.587e-010|RMSF=5.029e-005|ZeroPoint=0.0785347|Thermal=0.0834 505|Dipole=-0.0017362,0.0558606,0.0054821|DipoleDeriv=-0.506154,0.0072 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THE FACTS. IF YOU DON'T HAVE THE FACTS - ARGUE THE LAW. IF YOU DON'T HAVE EITHER - POUND THE TABLE. Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 22 09:48:57 2018.