Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9368. 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 08-Mar-2018 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_diene_OPT_PM6_4 .chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=f ull ---------------------------------------------------------------------- 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 0. 0.93518 0. H -0.50385 1.90272 0.08926 C -0.9093 -0.21205 -0.11331 H -1.97155 0.05096 -0.09364 C -0.53122 -1.48714 -0.23236 C 1.33354 0.86545 0. H 1.8875 -0.05861 0.08489 H 1.96897 1.73496 -0.08561 H -1.23289 -2.30459 -0.31337 H 0.50021 -1.80878 -0.25775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0945 estimate D2E/DX2 ! ! R2 R(1,3) 1.4683 estimate D2E/DX2 ! ! R3 R(1,6) 1.3354 estimate D2E/DX2 ! ! R4 R(3,4) 1.0945 estimate D2E/DX2 ! ! R5 R(3,5) 1.3353 estimate D2E/DX2 ! ! R6 R(5,9) 1.0803 estimate D2E/DX2 ! ! R7 R(5,10) 1.0807 estimate D2E/DX2 ! ! R8 R(6,7) 1.0807 estimate D2E/DX2 ! ! R9 R(6,8) 1.0803 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.3247 estimate D2E/DX2 ! ! A2 A(2,1,6) 120.3894 estimate D2E/DX2 ! ! A3 A(3,1,6) 125.2858 estimate D2E/DX2 ! ! A4 A(1,3,4) 114.3251 estimate D2E/DX2 ! ! A5 A(1,3,5) 125.2857 estimate D2E/DX2 ! ! A6 A(4,3,5) 120.3892 estimate D2E/DX2 ! ! A7 A(3,5,9) 123.0476 estimate D2E/DX2 ! ! A8 A(3,5,10) 123.8161 estimate D2E/DX2 ! ! A9 A(9,5,10) 113.1363 estimate D2E/DX2 ! ! A10 A(1,6,7) 123.8165 estimate D2E/DX2 ! ! A11 A(1,6,8) 123.0479 estimate D2E/DX2 ! ! A12 A(7,6,8) 113.1356 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -180.0 estimate D2E/DX2 ! ! D3 D(6,1,3,4) 180.0 estimate D2E/DX2 ! ! D4 D(6,1,3,5) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 169.15 estimate D2E/DX2 ! ! D6 D(2,1,6,8) -10.85 estimate D2E/DX2 ! ! D7 D(3,1,6,7) -10.85 estimate D2E/DX2 ! ! D8 D(3,1,6,8) 169.15 estimate D2E/DX2 ! ! D9 D(1,3,5,9) 180.0 estimate D2E/DX2 ! ! D10 D(1,3,5,10) 0.0 estimate D2E/DX2 ! ! D11 D(4,3,5,9) 0.0 estimate D2E/DX2 ! ! D12 D(4,3,5,10) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 43 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.935182 0.000000 2 1 0 -0.503848 1.902718 0.089261 3 6 0 -0.909302 -0.212046 -0.113311 4 1 0 -1.971551 0.050957 -0.093636 5 6 0 -0.531217 -1.487140 -0.232364 6 6 0 1.333544 0.865448 0.000000 7 1 0 1.887503 -0.058607 0.084889 8 1 0 1.968974 1.734958 -0.085614 9 1 0 -1.232893 -2.304595 -0.313370 10 1 0 0.500215 -1.808776 -0.257752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094512 0.000000 3 C 1.468265 2.162788 0.000000 4 H 2.162784 2.369941 1.094501 0.000000 5 C 2.490749 3.405191 1.335285 2.111765 0.000000 6 C 1.335366 2.111849 2.490821 3.405263 3.010980 7 H 2.134828 3.092794 2.808014 3.864735 2.826935 8 H 2.126930 2.484668 3.475063 4.285285 4.080982 9 H 3.480571 4.288950 2.126851 2.478412 1.080344 10 H 2.801063 3.860537 2.134747 3.097607 1.080715 6 7 8 9 10 6 C 0.000000 7 H 1.080719 0.000000 8 H 1.080347 1.803492 0.000000 9 H 4.090717 3.865222 5.159633 0.000000 10 H 2.812890 2.259439 3.839914 1.803494 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.733660 0.579852 -0.009412 2 1 0 -1.183711 1.577479 -0.021687 3 6 0 0.734588 0.578772 -0.002467 4 1 0 1.186203 1.575723 -0.010477 5 6 0 1.505058 -0.511707 0.012265 6 6 0 -1.505887 -0.509557 -0.001976 7 1 0 -1.133488 -1.511854 -0.159048 8 1 0 -2.572963 -0.474205 0.163098 9 1 0 2.584598 -0.470313 0.016942 10 1 0 1.118771 -1.520993 0.020709 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6688657 5.8644625 4.5729216 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.386416438358 1.095761921378 -0.017785984258 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 -2.236889178271 2.981003455905 -0.040981750511 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C3 Shell 3 SP 6 bf 6 - 9 1.388169681711 1.093721118640 -0.004662411523 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 10 - 10 2.241599721972 2.977685391122 -0.019798608625 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 C5 Shell 5 SP 6 bf 11 - 14 2.844147049348 -0.966986723867 0.023177888748 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 -2.845714726851 -0.962922747320 -0.003733447716 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 -2.141981219369 -2.856990770426 -0.300556671359 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 -4.862195509274 -0.896116901217 0.308210494455 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 4.884182251346 -0.888763029780 0.032016031737 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 2.114170538493 -2.874259558590 0.039134232794 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 70.6983297683 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) = 0.483287116879E-01 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 1.0037 ********************************************************************** 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 -- -1.03433 -0.94034 -0.80953 -0.67679 -0.62006 Alpha occ. eigenvalues -- -0.55063 -0.52112 -0.45809 -0.44422 -0.43105 Alpha occ. eigenvalues -- -0.35054 Alpha virt. eigenvalues -- 0.01054 0.07351 0.16162 0.19008 0.21345 Alpha virt. eigenvalues -- 0.21558 0.21602 0.23030 0.23267 0.23403 Alpha virt. eigenvalues -- 0.24461 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03433 -0.94034 -0.80953 -0.67679 -0.62006 1 1 C 1S 0.50464 0.32727 -0.29079 -0.30676 -0.00957 2 1PX 0.05723 -0.22284 -0.22226 0.16476 -0.30644 3 1PY -0.09607 -0.10771 -0.24414 -0.13846 0.30774 4 1PZ 0.00085 0.00079 0.00147 -0.00099 0.01263 5 2 H 1S 0.17949 0.14408 -0.20631 -0.26343 0.26271 6 3 C 1S 0.50497 -0.32667 -0.29084 0.30686 -0.01192 7 1PX -0.05715 -0.22295 0.22187 0.16642 0.30613 8 1PY -0.09612 0.10796 -0.24439 0.13947 0.30784 9 1PZ 0.00036 -0.00220 0.00344 -0.00181 0.00426 10 4 H 1S 0.17962 -0.14392 -0.20628 0.26455 0.26173 11 5 C 1S 0.37199 -0.47533 0.36596 -0.23593 0.05423 12 1PX -0.11217 0.02014 0.09072 -0.13385 0.36575 13 1PY 0.10775 -0.10563 -0.13975 0.33013 0.13624 14 1PZ -0.00179 0.00096 0.00102 -0.00515 0.00295 15 6 C 1S 0.37142 0.47565 0.36601 0.23624 0.05357 16 1PX 0.11225 0.02070 -0.09086 -0.13649 -0.35966 17 1PY 0.10757 0.10547 -0.13956 -0.32886 0.13659 18 1PZ -0.00167 0.00120 -0.00011 -0.00323 0.04205 19 7 H 1S 0.15039 0.16890 0.23362 0.26218 -0.13988 20 8 H 1S 0.12396 0.21199 0.21813 0.19542 0.26083 21 9 H 1S 0.12409 -0.21218 0.21818 -0.19386 0.26410 22 10 H 1S 0.15089 -0.16823 0.23370 -0.26302 -0.14036 6 7 8 9 10 O O O O O Eigenvalues -- -0.55063 -0.52112 -0.45809 -0.44422 -0.43105 1 1 C 1S 0.01042 0.04947 -0.07127 0.06560 -0.01446 2 1PX -0.29773 0.00937 0.05358 0.34806 -0.23119 3 1PY -0.31098 -0.28541 -0.36554 -0.03609 0.12919 4 1PZ 0.01571 -0.04504 0.17005 0.30434 0.42419 5 2 H 1S -0.11561 -0.16371 -0.33476 -0.11103 0.17671 6 3 C 1S 0.01052 -0.04961 0.08300 0.01485 -0.04620 7 1PX 0.29712 0.01803 -0.05963 -0.34205 0.23641 8 1PY -0.31240 0.28324 0.33125 -0.19942 0.04970 9 1PZ 0.01116 -0.02583 0.12390 0.27377 0.47597 10 4 H 1S -0.11623 0.16491 0.27608 -0.26719 0.09379 11 5 C 1S -0.01563 -0.04015 -0.03684 0.00528 0.00364 12 1PX -0.11865 0.49174 -0.05048 0.31073 -0.15447 13 1PY 0.44649 0.03825 -0.35918 0.19868 -0.01154 14 1PZ -0.00160 -0.01203 0.09637 0.21045 0.38183 15 6 C 1S -0.01563 0.03985 0.03568 -0.00985 -0.00239 16 1PX 0.11785 0.49321 -0.11481 -0.18654 0.25864 17 1PY 0.44652 -0.03330 0.37279 -0.03112 -0.15792 18 1PZ 0.02716 -0.09083 0.19302 0.28077 0.27228 19 7 H 1S -0.28308 0.15684 -0.29616 -0.08488 0.17197 20 8 H 1S -0.08271 -0.34128 0.14122 0.17880 -0.18846 21 9 H 1S -0.08537 0.33463 -0.06968 0.26492 -0.12721 22 10 H 1S -0.28128 -0.15496 0.24558 -0.24610 0.07482 11 12 13 14 15 O V V V V Eigenvalues -- -0.35054 0.01054 0.07351 0.16162 0.19008 1 1 C 1S -0.00388 0.00305 0.00404 0.27726 0.01949 2 1PX 0.02334 0.00010 0.00764 0.58470 0.01257 3 1PY -0.02382 -0.00105 -0.00417 -0.02317 0.40340 4 1PZ -0.43056 -0.44091 -0.56148 0.01791 -0.01412 5 2 H 1S -0.03645 0.01931 0.01533 0.05337 -0.39839 6 3 C 1S 0.01622 -0.01106 -0.01060 -0.27571 0.02321 7 1PX -0.03898 0.02157 0.01405 0.58440 -0.01889 8 1PY 0.00142 -0.00332 0.00647 0.02539 0.40451 9 1PZ 0.41442 -0.43200 0.56908 -0.00191 -0.00182 10 4 H 1S -0.00696 0.00349 0.00209 -0.05851 -0.39971 11 5 C 1S 0.00044 -0.00041 0.00017 0.01017 0.09430 12 1PX 0.00459 -0.00340 0.00269 0.14199 -0.02508 13 1PY -0.00110 0.00734 -0.00318 0.00721 0.32208 14 1PZ 0.55772 0.55268 -0.42877 0.00434 -0.00349 15 6 C 1S 0.00191 -0.00104 -0.00074 -0.00970 0.09383 16 1PX -0.10465 0.07456 0.06040 0.13432 0.02911 17 1PY 0.07227 -0.05054 -0.04040 -0.00063 0.31845 18 1PZ -0.55642 0.55121 0.41238 -0.05087 0.04036 19 7 H 1S -0.02921 -0.01501 -0.02167 -0.08917 0.23938 20 8 H 1S 0.02827 0.01635 0.02294 0.21963 -0.07909 21 9 H 1S 0.00799 -0.00308 -0.00320 -0.22335 -0.07880 22 10 H 1S -0.00158 0.00159 0.00130 0.09380 0.24038 16 17 18 19 20 V V V V V Eigenvalues -- 0.21345 0.21558 0.21602 0.23030 0.23267 1 1 C 1S 0.34256 -0.32035 0.23889 -0.02385 -0.02275 2 1PX -0.00469 0.16554 -0.15072 0.04079 -0.25222 3 1PY 0.22613 0.32419 -0.13732 0.14126 0.13697 4 1PZ -0.01103 -0.00711 -0.01337 0.00040 0.01056 5 2 H 1S -0.45210 0.03077 -0.10556 -0.07109 -0.17631 6 3 C 1S -0.34749 0.28444 0.27477 -0.02377 0.05832 7 1PX -0.00765 0.14280 0.16887 -0.04587 -0.22350 8 1PY -0.22140 -0.30185 -0.18380 0.13648 -0.13083 9 1PZ 0.00432 0.00477 0.00615 -0.00251 -0.00247 10 4 H 1S 0.45273 -0.01639 -0.10074 -0.06542 0.14010 11 5 C 1S 0.13084 -0.15863 -0.12663 0.42918 0.17580 12 1PX -0.16993 0.13524 0.45670 0.05837 0.36771 13 1PY -0.08875 -0.42187 -0.11712 -0.16931 0.05955 14 1PZ -0.00010 0.00484 0.00205 0.00224 0.00180 15 6 C 1S -0.12951 0.17468 -0.10745 0.42544 -0.20236 16 1PX -0.15707 0.19915 -0.43437 -0.05001 0.38006 17 1PY 0.09046 0.43376 -0.05777 -0.17050 -0.09023 18 1PZ 0.03777 0.01790 0.06337 -0.00540 -0.05741 19 7 H 1S 0.26278 0.19986 0.20081 -0.39052 -0.06439 20 8 H 1S -0.06009 0.02360 -0.33950 -0.32201 0.47661 21 9 H 1S 0.06802 0.02285 -0.33696 -0.33232 -0.44200 22 10 H 1S -0.26448 -0.22374 0.16437 -0.38944 0.05131 21 22 V V Eigenvalues -- 0.23403 0.24461 1 1 C 1S -0.30233 0.02238 2 1PX 0.22880 0.00272 3 1PY -0.08661 0.30123 4 1PZ -0.00677 0.00263 5 2 H 1S 0.32724 -0.21692 6 3 C 1S -0.29802 -0.02436 7 1PX -0.25740 0.00032 8 1PY -0.09812 -0.30293 9 1PZ 0.00144 0.00158 10 4 H 1S 0.34352 0.21978 11 5 C 1S 0.15207 -0.36656 12 1PX 0.16201 0.08254 13 1PY 0.31301 0.16466 14 1PZ -0.00272 -0.00118 15 6 C 1S 0.12613 0.36655 16 1PX -0.11715 0.07734 17 1PY 0.30375 -0.16025 18 1PZ 0.04006 -0.02445 19 7 H 1S 0.19019 -0.40965 20 8 H 1S -0.21105 -0.15569 21 9 H 1S -0.26496 0.15259 22 10 H 1S 0.19268 0.41326 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10538 2 1PX -0.01480 0.98025 3 1PY 0.06267 -0.03402 1.04933 4 1PZ 0.00352 -0.00533 0.00677 0.97860 5 2 H 1S 0.56176 -0.33059 0.73535 0.01807 0.86212 6 3 C 1S 0.26358 0.47526 -0.02964 -0.01251 -0.02336 7 1PX -0.47554 -0.67080 0.02914 0.02097 0.02453 8 1PY -0.02899 -0.02809 0.08301 0.00368 0.00518 9 1PZ -0.00310 -0.00772 0.00255 0.25851 0.00141 10 4 H 1S -0.02343 -0.02464 0.00521 0.00389 -0.01271 11 5 C 1S -0.00326 -0.01262 0.01105 -0.00070 0.03986 12 1PX 0.02090 0.03199 0.00254 -0.00145 -0.03291 13 1PY 0.00643 -0.01323 0.00851 0.00291 0.04016 14 1PZ -0.00139 0.00244 -0.00282 0.00567 -0.00918 15 6 C 1S 0.32466 -0.27894 -0.42411 0.00173 -0.00907 16 1PX 0.30679 -0.10810 -0.35086 0.10735 -0.00472 17 1PY 0.41071 -0.33656 -0.37337 -0.06731 -0.02448 18 1PZ -0.00231 0.01888 -0.00268 0.95679 -0.00774 19 7 H 1S 0.00424 0.01000 0.01696 -0.00720 0.08877 20 8 H 1S -0.01481 -0.00180 0.01049 0.00816 -0.02239 21 9 H 1S 0.05299 0.07928 -0.00779 -0.00250 -0.01327 22 10 H 1S -0.02031 -0.02738 0.00062 0.00134 0.00665 6 7 8 9 10 6 3 C 1S 1.10536 7 1PX 0.01503 0.98035 8 1PY 0.06265 0.03418 1.04924 9 1PZ -0.00045 0.00085 -0.00033 0.97885 10 4 H 1S 0.56175 0.33204 0.73497 -0.00488 0.86238 11 5 C 1S 0.32466 0.27823 -0.42457 0.00552 -0.00907 12 1PX -0.30610 -0.10923 0.34938 -0.00960 0.00391 13 1PY 0.41139 0.33432 -0.37489 0.01541 -0.02506 14 1PZ -0.00004 -0.01946 0.01407 0.96549 -0.00151 15 6 C 1S -0.00321 0.01265 0.01095 0.00064 0.03982 16 1PX -0.02086 0.03156 -0.00270 0.00282 0.03291 17 1PY 0.00641 0.01359 0.00871 -0.00241 0.04043 18 1PZ 0.00137 -0.00584 -0.00142 0.00522 -0.00150 19 7 H 1S -0.02016 0.02721 0.00075 0.00404 0.00655 20 8 H 1S 0.05274 -0.07909 -0.00765 -0.00512 -0.01320 21 9 H 1S -0.01492 0.00206 0.01067 -0.00040 -0.02249 22 10 H 1S 0.00425 -0.01018 0.01691 -0.00004 0.08903 11 12 13 14 15 11 5 C 1S 1.12019 12 1PX 0.03672 1.10355 13 1PY -0.05125 0.05246 1.07856 14 1PZ 0.00067 0.00093 -0.00147 1.02124 15 6 C 1S -0.01908 0.01211 0.00743 0.00035 1.12010 16 1PX -0.01229 0.00452 0.00266 -0.03337 -0.03699 17 1PY 0.00744 -0.00349 -0.02050 0.02187 -0.05104 18 1PZ 0.00029 0.00203 -0.00610 -0.25496 -0.00048 19 7 H 1S 0.00184 -0.01188 0.00075 -0.00020 0.55324 20 8 H 1S 0.00656 -0.00190 -0.00500 -0.00150 0.55666 21 9 H 1S 0.55663 0.80870 0.06216 0.00522 0.00653 22 10 H 1S 0.55322 -0.31701 -0.74813 0.00524 0.00227 16 17 18 19 20 16 1PX 1.10448 17 1PY -0.05300 1.07914 18 1PZ -0.00463 0.00386 1.02120 19 7 H 1S 0.31008 -0.74519 -0.09332 0.84820 20 8 H 1S -0.80268 0.05985 0.09905 -0.00038 0.85131 21 9 H 1S 0.00203 -0.00494 0.00077 -0.00257 0.00716 22 10 H 1S 0.01251 0.00008 0.00092 0.03189 -0.00261 21 22 21 9 H 1S 0.85180 22 10 H 1S -0.00071 0.84836 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10538 2 1PX 0.00000 0.98025 3 1PY 0.00000 0.00000 1.04933 4 1PZ 0.00000 0.00000 0.00000 0.97860 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86212 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 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 C 1S 1.10536 7 1PX 0.00000 0.98035 8 1PY 0.00000 0.00000 1.04924 9 1PZ 0.00000 0.00000 0.00000 0.97885 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.86238 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 1.12019 12 1PX 0.00000 1.10355 13 1PY 0.00000 0.00000 1.07856 14 1PZ 0.00000 0.00000 0.00000 1.02124 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 1.12010 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 1.10448 17 1PY 0.00000 1.07914 18 1PZ 0.00000 0.00000 1.02120 19 7 H 1S 0.00000 0.00000 0.00000 0.84820 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85131 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 0.85180 22 10 H 1S 0.00000 0.84836 Gross orbital populations: 1 1 1 C 1S 1.10538 2 1PX 0.98025 3 1PY 1.04933 4 1PZ 0.97860 5 2 H 1S 0.86212 6 3 C 1S 1.10536 7 1PX 0.98035 8 1PY 1.04924 9 1PZ 0.97885 10 4 H 1S 0.86238 11 5 C 1S 1.12019 12 1PX 1.10355 13 1PY 1.07856 14 1PZ 1.02124 15 6 C 1S 1.12010 16 1PX 1.10448 17 1PY 1.07914 18 1PZ 1.02120 19 7 H 1S 0.84820 20 8 H 1S 0.85131 21 9 H 1S 0.85180 22 10 H 1S 0.84836 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.113560 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862125 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.113805 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862377 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.323544 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.324923 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 C 0.000000 0.000000 0.000000 0.000000 4 H 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 0.848197 0.000000 0.000000 0.000000 8 H 0.000000 0.851308 0.000000 0.000000 9 H 0.000000 0.000000 0.851805 0.000000 10 H 0.000000 0.000000 0.000000 0.848358 Mulliken charges: 1 1 C -0.113560 2 H 0.137875 3 C -0.113805 4 H 0.137623 5 C -0.323544 6 C -0.324923 7 H 0.151803 8 H 0.148692 9 H 0.148195 10 H 0.151642 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024315 3 C 0.023818 5 C -0.023706 6 C -0.024428 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0008 Y= 0.0723 Z= -0.0156 Tot= 0.0739 N-N= 7.069832976835D+01 E-N=-1.145128434027D+02 KE=-1.311377117305D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034330 -1.014378 2 O -0.940336 -0.918117 3 O -0.809525 -0.795476 4 O -0.676786 -0.666376 5 O -0.620062 -0.583525 6 O -0.550625 -0.482033 7 O -0.521124 -0.490207 8 O -0.458088 -0.442651 9 O -0.444225 -0.424643 10 O -0.431054 -0.405355 11 O -0.350539 -0.334125 12 V 0.010540 -0.247267 13 V 0.073512 -0.205515 14 V 0.161615 -0.164596 15 V 0.190078 -0.191461 16 V 0.213446 -0.227004 17 V 0.215583 -0.130653 18 V 0.216023 -0.165627 19 V 0.230300 -0.221751 20 V 0.232674 -0.178890 21 V 0.234029 -0.178982 22 V 0.244614 -0.191865 Total kinetic energy from orbitals=-1.311377117305D+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 -0.000602221 -0.000101729 -0.000259081 2 1 0.000006632 0.000469763 -0.004133845 3 6 0.000003108 -0.000304035 0.004472784 4 1 -0.000045360 0.000036079 -0.000210068 5 6 0.000075812 -0.000055751 -0.000104944 6 6 0.000582702 -0.000100653 0.000481422 7 1 -0.000037214 -0.000419333 -0.004349787 8 1 0.000023226 0.000439459 0.004372157 9 1 -0.000012643 0.000032929 -0.000341854 10 1 0.000005957 0.000003271 0.000073217 ------------------------------------------------------------------- Cartesian Forces: Max 0.004472784 RMS 0.001602367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003796449 RMS 0.001310650 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 --- 0.01186 0.02113 0.02113 0.02944 0.02944 Eigenvalues --- 0.02945 0.02945 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.34296 0.34298 0.35908 0.35908 0.35949 Eigenvalues --- 0.35952 0.35953 0.58256 0.58275 RFO step: Lambda=-1.80802403D-03 EMin= 1.18574648D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04549028 RMS(Int)= 0.00212617 Iteration 2 RMS(Cart)= 0.00222960 RMS(Int)= 0.00001478 Iteration 3 RMS(Cart)= 0.00000400 RMS(Int)= 0.00001421 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06833 0.00008 0.00000 0.00022 0.00022 2.06855 R2 2.77462 -0.00009 0.00000 -0.00026 -0.00026 2.77436 R3 2.52348 0.00057 0.00000 0.00098 0.00098 2.52446 R4 2.06831 0.00005 0.00000 0.00014 0.00014 2.06845 R5 2.52332 0.00007 0.00000 0.00012 0.00012 2.52345 R6 2.04155 0.00001 0.00000 0.00002 0.00002 2.04158 R7 2.04226 0.00000 0.00000 0.00001 0.00001 2.04226 R8 2.04226 0.00000 0.00000 -0.00001 -0.00001 2.04226 R9 2.04156 0.00002 0.00000 0.00006 0.00006 2.04162 A1 1.99534 0.00004 0.00000 0.00023 0.00023 1.99557 A2 2.10119 -0.00001 0.00000 -0.00007 -0.00007 2.10112 A3 2.18665 -0.00004 0.00000 -0.00016 -0.00016 2.18649 A4 1.99535 0.00004 0.00000 0.00015 0.00011 1.99545 A5 2.18665 -0.00008 0.00000 -0.00036 -0.00041 2.18624 A6 2.10119 0.00004 0.00000 0.00021 0.00016 2.10135 A7 2.14759 -0.00001 0.00000 -0.00005 -0.00005 2.14753 A8 2.16100 -0.00001 0.00000 -0.00005 -0.00006 2.16094 A9 1.97460 0.00002 0.00000 0.00010 0.00009 1.97469 A10 2.16101 -0.00001 0.00000 -0.00009 -0.00009 2.16092 A11 2.14759 -0.00001 0.00000 -0.00004 -0.00004 2.14755 A12 1.97459 0.00002 0.00000 0.00013 0.00013 1.97471 D1 0.00000 0.00019 0.00000 0.00691 0.00691 0.00691 D2 -3.14159 -0.00022 0.00000 -0.01109 -0.01109 3.13050 D3 3.14159 0.00012 0.00000 0.00389 0.00389 -3.13771 D4 0.00000 -0.00029 0.00000 -0.01412 -0.01412 -0.01412 D5 2.95222 0.00367 0.00000 0.11706 0.11706 3.06928 D6 -0.18937 0.00372 0.00000 0.11873 0.11873 -0.07063 D7 -0.18937 0.00374 0.00000 0.12025 0.12025 -0.06911 D8 2.95222 0.00380 0.00000 0.12193 0.12193 3.07415 D9 3.14159 0.00051 0.00000 0.01891 0.01891 -3.12268 D10 0.00000 0.00028 0.00000 0.01148 0.01148 0.01148 D11 0.00000 0.00008 0.00000 -0.00011 -0.00011 -0.00011 D12 3.14159 -0.00016 0.00000 -0.00754 -0.00754 3.13405 Item Value Threshold Converged? Maximum Force 0.003796 0.000450 NO RMS Force 0.001311 0.000300 NO Maximum Displacement 0.178725 0.001800 NO RMS Displacement 0.045471 0.001200 NO Predicted change in Energy=-9.564972D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000299 0.936169 -0.011753 2 1 0 -0.503869 1.905372 0.060845 3 6 0 -0.909639 -0.212501 -0.106949 4 1 0 -1.971893 0.051431 -0.099716 5 6 0 -0.531138 -1.488402 -0.216380 6 6 0 1.333712 0.865688 -0.005837 7 1 0 1.886901 -0.062705 -0.009688 8 1 0 1.969764 1.738923 0.004858 9 1 0 -1.232509 -2.305753 -0.301159 10 1 0 0.500395 -1.810123 -0.236118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094627 0.000000 3 C 1.468130 2.162913 0.000000 4 H 2.162795 2.370226 1.094576 0.000000 5 C 2.490423 3.405187 1.335350 2.111983 0.000000 6 C 1.335884 2.112366 2.491051 3.405708 3.010603 7 H 2.135246 3.097432 2.802238 3.861531 2.814649 8 H 2.127402 2.479859 3.480160 4.288965 4.088897 9 H 3.480252 4.289001 2.126891 2.478626 1.080357 10 H 2.800563 3.860264 2.134778 3.097773 1.080720 6 7 8 9 10 6 C 0.000000 7 H 1.080716 0.000000 8 H 1.080378 1.803590 0.000000 9 H 4.090322 3.853172 5.167939 0.000000 10 H 2.812012 2.242129 3.848745 1.803562 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.733725 0.579785 -0.001661 2 1 0 -1.184535 1.577271 -0.001838 3 6 0 0.734398 0.579339 -0.006242 4 1 0 1.185690 1.576543 -0.002341 5 6 0 1.505032 -0.511143 0.005180 6 6 0 -1.505565 -0.510558 -0.000820 7 1 0 -1.122082 -1.518877 -0.065476 8 1 0 -2.583234 -0.469447 0.063629 9 1 0 2.584507 -0.469543 0.018405 10 1 0 1.118813 -1.520488 0.008879 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6839244 5.8667623 4.5712070 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 70.7004004870 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_diene_OPT_PM6_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000080 0.000046 -0.000235 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) = 0.471124218261E-01 A.U. after 12 cycles NFock= 11 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 0.000711866 0.000002247 0.000756922 2 1 0.000050718 0.000099306 -0.001637213 3 6 0.000007249 -0.000107866 0.000184285 4 1 -0.000011600 -0.000042237 0.000397595 5 6 -0.000044506 0.000037538 -0.000307678 6 6 -0.000629549 0.000058214 0.000262135 7 1 -0.000022540 0.000025447 -0.001640334 8 1 -0.000056010 -0.000030286 0.001522794 9 1 -0.000005195 -0.000024653 0.000295114 10 1 -0.000000432 -0.000017711 0.000166380 ------------------------------------------------------------------- Cartesian Forces: Max 0.001640334 RMS 0.000567899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001435185 RMS 0.000501410 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.22D-03 DEPred=-9.56D-04 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 2.41D-01 DXNew= 5.0454D-01 7.2288D-01 Trust test= 1.27D+00 RLast= 2.41D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01185 0.01804 0.02113 0.02326 0.02944 Eigenvalues --- 0.02945 0.03031 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22004 Eigenvalues --- 0.34297 0.34298 0.35908 0.35908 0.35951 Eigenvalues --- 0.35953 0.35953 0.58274 0.58378 RFO step: Lambda=-9.39409832D-05 EMin= 1.18455796D-02 Quartic linear search produced a step of 0.52766. Iteration 1 RMS(Cart)= 0.03129244 RMS(Int)= 0.00098790 Iteration 2 RMS(Cart)= 0.00103887 RMS(Int)= 0.00004265 Iteration 3 RMS(Cart)= 0.00000090 RMS(Int)= 0.00004264 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06855 -0.00004 0.00011 -0.00030 -0.00019 2.06836 R2 2.77436 0.00011 -0.00013 0.00058 0.00044 2.77481 R3 2.52446 -0.00071 0.00052 -0.00233 -0.00181 2.52265 R4 2.06845 0.00000 0.00007 -0.00005 0.00002 2.06847 R5 2.52345 -0.00002 0.00006 -0.00012 -0.00005 2.52339 R6 2.04158 0.00000 0.00001 -0.00002 0.00000 2.04157 R7 2.04226 0.00000 0.00000 0.00000 0.00001 2.04227 R8 2.04226 -0.00003 0.00000 -0.00011 -0.00012 2.04214 R9 2.04162 -0.00004 0.00003 -0.00021 -0.00018 2.04144 A1 1.99557 0.00000 0.00012 -0.00004 0.00008 1.99565 A2 2.10112 -0.00004 -0.00004 -0.00026 -0.00030 2.10082 A3 2.18649 0.00003 -0.00008 0.00031 0.00022 2.18671 A4 1.99545 -0.00003 0.00006 -0.00004 -0.00011 1.99534 A5 2.18624 0.00008 -0.00021 0.00086 0.00051 2.18675 A6 2.10135 -0.00005 0.00009 -0.00025 -0.00030 2.10105 A7 2.14753 0.00000 -0.00003 0.00003 -0.00006 2.14748 A8 2.16094 0.00001 -0.00003 0.00011 0.00003 2.16097 A9 1.97469 0.00000 0.00005 -0.00001 -0.00001 1.97468 A10 2.16092 -0.00001 -0.00005 -0.00001 -0.00006 2.16086 A11 2.14755 -0.00003 -0.00002 -0.00023 -0.00026 2.14729 A12 1.97471 0.00003 0.00007 0.00025 0.00032 1.97503 D1 0.00691 -0.00027 0.00365 -0.02456 -0.02091 -0.01400 D2 3.13050 0.00011 -0.00585 0.01200 0.00615 3.13665 D3 -3.13771 -0.00018 0.00205 -0.01706 -0.01501 3.13046 D4 -0.01412 0.00020 -0.00745 0.01949 0.01204 -0.00208 D5 3.06928 0.00144 0.06177 0.01588 0.07765 -3.13626 D6 -0.07063 0.00135 0.06265 0.01047 0.07312 0.00248 D7 -0.06911 0.00135 0.06345 0.00796 0.07142 0.00230 D8 3.07415 0.00126 0.06434 0.00255 0.06689 3.14104 D9 -3.12268 -0.00045 0.00998 -0.03717 -0.02719 3.13331 D10 0.01148 -0.00006 0.00606 -0.01297 -0.00691 0.00457 D11 -0.00011 -0.00005 -0.00006 0.00145 0.00139 0.00128 D12 3.13405 0.00034 -0.00398 0.02565 0.02167 -3.12746 Item Value Threshold Converged? Maximum Force 0.001435 0.000450 NO RMS Force 0.000501 0.000300 NO Maximum Displacement 0.119711 0.001800 NO RMS Displacement 0.031285 0.001200 NO Predicted change in Energy=-2.119680D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000387 0.936774 -0.018948 2 1 0 -0.502961 1.906521 0.046055 3 6 0 -0.909072 -0.211705 -0.118812 4 1 0 -1.971387 0.051547 -0.101229 5 6 0 -0.531290 -1.488918 -0.214166 6 6 0 1.333392 0.866163 -0.007118 7 1 0 1.887098 -0.059513 -0.073037 8 1 0 1.968550 1.736816 0.067386 9 1 0 -1.233270 -2.307613 -0.278437 10 1 0 0.499977 -1.811973 -0.223593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094529 0.000000 3 C 1.468364 2.163097 0.000000 4 H 2.162936 2.370422 1.094588 0.000000 5 C 2.490939 3.405515 1.335323 2.111792 0.000000 6 C 1.334926 2.111247 2.490566 3.405000 3.011033 7 H 2.134290 3.097072 2.800683 3.860186 2.812778 8 H 2.126308 2.477423 3.480246 4.288551 4.090702 9 H 3.480703 4.289239 2.126832 2.478276 1.080355 10 H 2.801264 3.860802 2.134773 3.097631 1.080724 6 7 8 9 10 6 C 0.000000 7 H 1.080654 0.000000 8 H 1.080284 1.803650 0.000000 9 H 4.090749 3.851342 5.169976 0.000000 10 H 2.813158 2.240064 3.851660 1.803555 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734354 0.579069 0.000435 2 1 0 -1.185679 1.576206 0.004414 3 6 0 0.734010 0.579328 0.000805 4 1 0 1.184705 1.576776 -0.008951 5 6 0 1.505672 -0.510453 0.001918 6 6 0 -1.505359 -0.510691 -0.001104 7 1 0 -1.119630 -1.520158 -0.000182 8 1 0 -2.584811 -0.468304 -0.000825 9 1 0 2.585163 -0.467865 -0.005346 10 1 0 1.120434 -1.520178 -0.001431 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7082509 5.8653529 4.5707618 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 70.7042915599 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_diene_OPT_PM6_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 0.000002 -0.000219 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) = 0.469227489256E-01 A.U. after 12 cycles NFock= 11 Conv=0.58D-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 -0.000462801 0.000033247 -0.000447826 2 1 -0.000084663 0.000011102 0.000159221 3 6 -0.000021258 -0.000076575 0.000644163 4 1 -0.000001466 0.000043455 -0.000411622 5 6 -0.000013108 -0.000024396 0.000814810 6 6 0.000442087 -0.000021358 -0.000174401 7 1 0.000062535 -0.000042022 0.000134882 8 1 0.000070678 0.000022009 0.000052229 9 1 0.000001326 0.000022128 -0.000319474 10 1 0.000006669 0.000032409 -0.000451984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000814810 RMS 0.000275201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000576773 RMS 0.000178898 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.90D-04 DEPred=-2.12D-04 R= 8.95D-01 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 8.4853D-01 4.5555D-01 Trust test= 8.95D-01 RLast= 1.52D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.01185 0.01815 0.02115 0.02269 0.02944 Eigenvalues --- 0.02970 0.03220 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.22000 0.22003 Eigenvalues --- 0.34298 0.34298 0.35908 0.35909 0.35951 Eigenvalues --- 0.35953 0.35955 0.58275 0.58531 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.47269612D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.90546 0.09454 Iteration 1 RMS(Cart)= 0.00393371 RMS(Int)= 0.00002983 Iteration 2 RMS(Cart)= 0.00002788 RMS(Int)= 0.00001396 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001396 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06836 0.00006 0.00002 0.00013 0.00015 2.06851 R2 2.77481 0.00000 -0.00004 0.00006 0.00002 2.77483 R3 2.52265 0.00058 0.00017 0.00066 0.00084 2.52348 R4 2.06847 0.00001 0.00000 0.00002 0.00001 2.06849 R5 2.52339 -0.00003 0.00000 -0.00006 -0.00006 2.52334 R6 2.04157 0.00000 0.00000 0.00000 0.00000 2.04158 R7 2.04227 0.00000 0.00000 0.00000 0.00000 2.04227 R8 2.04214 0.00006 0.00001 0.00014 0.00015 2.04229 R9 2.04144 0.00006 0.00002 0.00014 0.00015 2.04160 A1 1.99565 -0.00008 -0.00001 -0.00041 -0.00042 1.99523 A2 2.10082 0.00005 0.00003 0.00030 0.00032 2.10114 A3 2.18671 0.00002 -0.00002 0.00012 0.00010 2.18681 A4 1.99534 -0.00001 0.00001 -0.00006 -0.00006 1.99528 A5 2.18675 0.00000 -0.00005 0.00009 0.00003 2.18678 A6 2.10105 0.00001 0.00003 0.00004 0.00006 2.10111 A7 2.14748 0.00000 0.00001 0.00005 0.00001 2.14749 A8 2.16097 0.00001 0.00000 0.00009 0.00004 2.16101 A9 1.97468 0.00000 0.00000 0.00004 -0.00001 1.97467 A10 2.16086 0.00002 0.00001 0.00014 0.00014 2.16100 A11 2.14729 0.00003 0.00002 0.00015 0.00017 2.14746 A12 1.97503 -0.00006 -0.00003 -0.00028 -0.00031 1.97472 D1 -0.01400 0.00021 0.00198 0.00654 0.00851 -0.00549 D2 3.13665 -0.00010 -0.00058 -0.00310 -0.00368 3.13297 D3 3.13046 0.00011 0.00142 0.00302 0.00444 3.13491 D4 -0.00208 -0.00020 -0.00114 -0.00661 -0.00775 -0.00983 D5 -3.13626 -0.00017 -0.00734 0.00251 -0.00483 -3.14109 D6 0.00248 -0.00001 -0.00691 0.00688 -0.00004 0.00245 D7 0.00230 -0.00006 -0.00675 0.00622 -0.00053 0.00177 D8 3.14104 0.00009 -0.00632 0.01059 0.00426 -3.13788 D9 3.13331 0.00044 0.00257 0.01186 0.01443 -3.13544 D10 0.00457 -0.00022 0.00065 -0.00605 -0.00540 -0.00083 D11 0.00128 0.00011 -0.00013 0.00169 0.00155 0.00283 D12 -3.12746 -0.00055 -0.00205 -0.01623 -0.01828 3.13745 Item Value Threshold Converged? Maximum Force 0.000577 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.011499 0.001800 NO RMS Displacement 0.003933 0.001200 NO Predicted change in Energy=-1.183673D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000294 0.936809 -0.019966 2 1 0 -0.503504 1.906515 0.043441 3 6 0 -0.909230 -0.212199 -0.113099 4 1 0 -1.971497 0.051599 -0.101419 5 6 0 -0.531489 -1.489319 -0.209447 6 6 0 1.333745 0.866315 -0.007767 7 1 0 1.887663 -0.059725 -0.067829 8 1 0 1.969007 1.737100 0.065490 9 1 0 -1.233428 -2.307392 -0.281623 10 1 0 0.499864 -1.811604 -0.229678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094607 0.000000 3 C 1.468376 2.162885 0.000000 4 H 2.162913 2.369958 1.094595 0.000000 5 C 2.490942 3.405353 1.335293 2.111806 0.000000 6 C 1.335368 2.111900 2.491029 3.405460 3.011443 7 H 2.134838 3.097768 2.801412 3.860912 2.813555 8 H 2.126875 2.478407 3.480791 4.289096 4.091192 9 H 3.480714 4.288994 2.126814 2.478318 1.080356 10 H 2.801307 3.860797 2.134768 3.097677 1.080725 6 7 8 9 10 6 C 0.000000 7 H 1.080733 0.000000 8 H 1.080366 1.803599 0.000000 9 H 4.091184 3.852132 5.170492 0.000000 10 H 2.813513 2.240817 3.852117 1.803553 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734151 0.579267 0.002109 2 1 0 -1.184877 1.576755 0.007298 3 6 0 0.734218 0.579232 -0.002437 4 1 0 1.185047 1.576670 -0.005514 5 6 0 1.505690 -0.510643 0.000430 6 6 0 -1.505753 -0.510610 -0.000954 7 1 0 -1.120452 -1.520315 -0.005606 8 1 0 -2.585280 -0.468069 -0.000762 9 1 0 2.585211 -0.468211 0.002453 10 1 0 1.120329 -1.520305 0.007241 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7037884 5.8641113 4.5698006 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 70.7004303592 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_diene_OPT_PM6_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000086 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469159620684E-01 A.U. after 10 cycles NFock= 9 Conv=0.56D-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 0.000071050 -0.000036684 0.000182287 2 1 0.000006047 -0.000005330 0.000001554 3 6 0.000027433 0.000040692 -0.000237340 4 1 -0.000001486 -0.000002196 0.000108502 5 6 0.000010356 0.000036160 -0.000453882 6 6 -0.000100232 -0.000009357 0.000113916 7 1 -0.000007325 0.000005983 0.000008029 8 1 -0.000002500 0.000002421 -0.000111092 9 1 -0.000003245 -0.000020290 0.000224390 10 1 -0.000000098 -0.000011400 0.000163636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000453882 RMS 0.000119851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000252254 RMS 0.000073075 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.79D-06 DEPred=-1.18D-05 R= 5.73D-01 TightC=F SS= 1.41D+00 RLast= 2.80D-02 DXNew= 8.4853D-01 8.3934D-02 Trust test= 5.73D-01 RLast= 2.80D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01184 0.01921 0.02116 0.02305 0.02922 Eigenvalues --- 0.02944 0.04611 0.15989 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.22001 0.22007 Eigenvalues --- 0.34297 0.34298 0.35907 0.35908 0.35948 Eigenvalues --- 0.35953 0.35963 0.58274 0.58540 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-7.85397916D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.65856 0.30901 0.03243 Iteration 1 RMS(Cart)= 0.00114282 RMS(Int)= 0.00000420 Iteration 2 RMS(Cart)= 0.00000309 RMS(Int)= 0.00000348 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06851 -0.00001 -0.00004 0.00004 -0.00001 2.06850 R2 2.77483 -0.00004 -0.00002 -0.00007 -0.00009 2.77474 R3 2.52348 -0.00011 -0.00023 0.00015 -0.00007 2.52341 R4 2.06849 0.00000 -0.00001 0.00001 0.00000 2.06849 R5 2.52334 0.00000 0.00002 -0.00002 0.00000 2.52334 R6 2.04158 0.00000 0.00000 0.00001 0.00000 2.04158 R7 2.04227 0.00000 0.00000 0.00000 0.00000 2.04227 R8 2.04229 -0.00001 -0.00005 0.00003 -0.00001 2.04228 R9 2.04160 -0.00001 -0.00005 0.00004 -0.00001 2.04159 A1 1.99523 0.00001 0.00014 -0.00011 0.00003 1.99526 A2 2.10114 0.00000 -0.00010 0.00012 0.00002 2.10116 A3 2.18681 -0.00002 -0.00004 -0.00001 -0.00005 2.18676 A4 1.99528 0.00000 0.00002 -0.00004 -0.00001 1.99528 A5 2.18678 -0.00001 -0.00003 -0.00002 -0.00004 2.18675 A6 2.10111 0.00001 -0.00001 0.00005 0.00005 2.10116 A7 2.14749 0.00000 0.00000 0.00001 0.00002 2.14751 A8 2.16101 0.00000 -0.00001 0.00000 -0.00001 2.16100 A9 1.97467 0.00000 0.00000 -0.00001 0.00001 1.97468 A10 2.16100 0.00000 -0.00005 0.00003 -0.00001 2.16098 A11 2.14746 0.00000 -0.00005 0.00007 0.00002 2.14748 A12 1.97472 0.00000 0.00010 -0.00010 0.00000 1.97472 D1 -0.00549 -0.00009 -0.00223 -0.00019 -0.00242 -0.00791 D2 3.13297 0.00003 0.00106 -0.00075 0.00031 3.13327 D3 3.13491 -0.00005 -0.00103 -0.00037 -0.00140 3.13351 D4 -0.00983 0.00006 0.00226 -0.00093 0.00133 -0.00850 D5 -3.14109 0.00001 -0.00087 0.00012 -0.00075 3.14135 D6 0.00245 -0.00007 -0.00236 -0.00023 -0.00259 -0.00015 D7 0.00177 -0.00003 -0.00213 0.00031 -0.00183 -0.00006 D8 -3.13788 -0.00012 -0.00362 -0.00004 -0.00367 -3.14155 D9 -3.13544 -0.00025 -0.00405 -0.00132 -0.00537 -3.14081 D10 -0.00083 0.00008 0.00207 -0.00061 0.00146 0.00062 D11 0.00283 -0.00013 -0.00058 -0.00191 -0.00249 0.00035 D12 3.13745 0.00020 0.00554 -0.00120 0.00434 -3.14140 Item Value Threshold Converged? Maximum Force 0.000252 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.003749 0.001800 NO RMS Displacement 0.001143 0.001200 YES Predicted change in Energy=-1.853781D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000258 0.936781 -0.019481 2 1 0 -0.503509 1.906470 0.044359 3 6 0 -0.909215 -0.212048 -0.114572 4 1 0 -1.971497 0.051624 -0.101255 5 6 0 -0.531412 -1.489113 -0.211431 6 6 0 1.333664 0.866209 -0.007183 7 1 0 1.887511 -0.059883 -0.066982 8 1 0 1.969010 1.737080 0.064234 9 1 0 -1.233332 -2.307496 -0.280227 10 1 0 0.499945 -1.811523 -0.229361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094602 0.000000 3 C 1.468329 2.162863 0.000000 4 H 2.162870 2.369946 1.094597 0.000000 5 C 2.490880 3.405319 1.335295 2.111837 0.000000 6 C 1.335329 2.111873 2.490919 3.405362 3.011274 7 H 2.134788 3.097728 2.801267 3.860771 2.813317 8 H 2.126846 2.478395 3.480697 4.289026 4.091018 9 H 3.480670 4.288999 2.126827 2.478379 1.080359 10 H 2.801234 3.860741 2.134767 3.097702 1.080725 6 7 8 9 10 6 C 0.000000 7 H 1.080726 0.000000 8 H 1.080361 1.803589 0.000000 9 H 4.091018 3.851870 5.170323 0.000000 10 H 2.813308 2.240525 3.851874 1.803560 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734149 0.579272 0.001622 2 1 0 -1.184926 1.576734 0.006647 3 6 0 0.734176 0.579260 -0.001708 4 1 0 1.184983 1.576703 -0.006614 5 6 0 1.505623 -0.510636 0.001237 6 6 0 -1.505649 -0.510629 -0.001198 7 1 0 -1.120265 -1.520292 -0.006356 8 1 0 -2.585174 -0.468191 0.001388 9 1 0 2.585149 -0.468258 -0.000683 10 1 0 1.120226 -1.520297 0.005899 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7032321 5.8646895 4.5701210 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 70.7013241743 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_diene_OPT_PM6_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469140804574E-01 A.U. after 9 cycles NFock= 8 Conv=0.37D-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 0.000043160 0.000002478 0.000006845 2 1 0.000003436 -0.000000702 -0.000004046 3 6 0.000001126 -0.000002245 -0.000005245 4 1 -0.000001523 0.000000651 -0.000001762 5 6 -0.000000421 -0.000003332 -0.000002906 6 6 -0.000044099 0.000003859 0.000002530 7 1 -0.000001042 0.000001921 0.000003917 8 1 -0.000000665 -0.000003067 0.000000719 9 1 -0.000000641 -0.000001407 0.000013954 10 1 0.000000669 0.000001844 -0.000014006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044099 RMS 0.000012107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045816 RMS 0.000009593 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.88D-06 DEPred=-1.85D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 9.47D-03 DXNew= 8.4853D-01 2.8408D-02 Trust test= 1.02D+00 RLast= 9.47D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.01168 0.01934 0.02115 0.02307 0.02800 Eigenvalues --- 0.02945 0.04657 0.15989 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.22000 0.22009 Eigenvalues --- 0.34297 0.34298 0.35907 0.35908 0.35952 Eigenvalues --- 0.35953 0.35979 0.58274 0.58526 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.14193 -0.09684 -0.04064 -0.00445 Iteration 1 RMS(Cart)= 0.00052927 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06850 0.00000 0.00000 -0.00001 -0.00001 2.06849 R2 2.77474 0.00000 -0.00001 0.00002 0.00001 2.77475 R3 2.52341 -0.00005 0.00002 -0.00010 -0.00009 2.52332 R4 2.06849 0.00000 0.00000 0.00000 0.00001 2.06849 R5 2.52334 0.00000 0.00000 0.00001 0.00001 2.52335 R6 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 R7 2.04227 0.00000 0.00000 0.00000 0.00000 2.04228 R8 2.04228 0.00000 0.00000 -0.00001 -0.00001 2.04227 R9 2.04159 0.00000 0.00001 -0.00001 -0.00001 2.04158 A1 1.99526 0.00000 -0.00001 0.00003 0.00002 1.99528 A2 2.10116 0.00000 0.00002 -0.00003 -0.00001 2.10115 A3 2.18676 0.00000 0.00000 -0.00001 -0.00001 2.18675 A4 1.99528 0.00000 0.00000 0.00000 0.00000 1.99527 A5 2.18675 0.00000 0.00000 0.00001 0.00001 2.18675 A6 2.10116 0.00000 0.00001 -0.00001 0.00000 2.10116 A7 2.14751 0.00000 0.00000 0.00000 0.00000 2.14751 A8 2.16100 0.00000 0.00000 -0.00001 -0.00001 2.16100 A9 1.97468 0.00000 0.00000 0.00001 0.00001 1.97468 A10 2.16098 0.00000 0.00000 -0.00001 0.00000 2.16098 A11 2.14748 0.00000 0.00001 0.00000 0.00001 2.14749 A12 1.97472 0.00000 -0.00001 0.00000 -0.00001 1.97471 D1 -0.00791 -0.00001 -0.00005 -0.00069 -0.00074 -0.00865 D2 3.13327 0.00000 -0.00010 -0.00051 -0.00061 3.13267 D3 3.13351 -0.00001 -0.00007 -0.00081 -0.00088 3.13263 D4 -0.00850 -0.00001 -0.00011 -0.00064 -0.00074 -0.00924 D5 3.14135 0.00000 0.00002 -0.00022 -0.00020 3.14115 D6 -0.00015 0.00000 -0.00004 0.00000 -0.00005 -0.00019 D7 -0.00006 0.00000 0.00003 -0.00009 -0.00005 -0.00011 D8 -3.14155 0.00000 -0.00003 0.00013 0.00010 -3.14145 D9 -3.14081 -0.00001 -0.00023 -0.00033 -0.00056 -3.14137 D10 0.00062 -0.00001 -0.00007 -0.00049 -0.00056 0.00006 D11 0.00035 -0.00001 -0.00028 -0.00014 -0.00042 -0.00007 D12 -3.14140 -0.00001 -0.00011 -0.00030 -0.00041 3.14137 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001966 0.001800 NO RMS Displacement 0.000529 0.001200 YES Predicted change in Energy=-2.334793D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000274 0.936803 -0.019682 2 1 0 -0.503468 1.906525 0.043781 3 6 0 -0.909202 -0.212050 -0.114554 4 1 0 -1.971489 0.051588 -0.100742 5 6 0 -0.531402 -1.489104 -0.211617 6 6 0 1.333630 0.866198 -0.007011 7 1 0 1.887460 -0.059936 -0.066253 8 1 0 1.968991 1.737060 0.064314 9 1 0 -1.233330 -2.307539 -0.279733 10 1 0 0.499962 -1.811444 -0.230401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094599 0.000000 3 C 1.468336 2.162881 0.000000 4 H 2.162875 2.369972 1.094600 0.000000 5 C 2.490892 3.405335 1.335298 2.111841 0.000000 6 C 1.335284 2.111822 2.490880 3.405318 3.011255 7 H 2.134742 3.097679 2.801212 3.860714 2.813280 8 H 2.126808 2.478345 3.480664 4.288991 4.090995 9 H 3.480684 4.289021 2.126832 2.478386 1.080360 10 H 2.801241 3.860744 2.134765 3.097704 1.080726 6 7 8 9 10 6 C 0.000000 7 H 1.080722 0.000000 8 H 1.080357 1.803577 0.000000 9 H 4.090998 3.851833 5.170301 0.000000 10 H 2.813303 2.240508 3.851855 1.803564 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734173 0.579252 0.001801 2 1 0 -1.184983 1.576692 0.007192 3 6 0 0.734159 0.579262 -0.001802 4 1 0 1.184945 1.576716 -0.007250 5 6 0 1.505633 -0.510617 0.001351 6 6 0 -1.505621 -0.510630 -0.001335 7 1 0 -1.120213 -1.520277 -0.007036 8 1 0 -2.585143 -0.468232 0.001380 9 1 0 2.585157 -0.468221 -0.001291 10 1 0 1.120252 -1.520280 0.006913 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7037372 5.8647331 4.5701770 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 70.7015703259 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_diene_OPT_PM6_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.469140403510E-01 A.U. after 8 cycles NFock= 7 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 -0.000014246 0.000002210 -0.000002302 2 1 -0.000002401 0.000001249 -0.000009206 3 6 -0.000001916 -0.000004476 0.000006081 4 1 0.000000062 -0.000000334 0.000004082 5 6 -0.000001003 0.000002043 -0.000005434 6 6 0.000013049 -0.000000952 0.000012181 7 1 0.000003283 -0.000001033 -0.000001604 8 1 0.000003017 0.000000224 -0.000001124 9 1 -0.000000008 0.000000414 0.000001825 10 1 0.000000163 0.000000654 -0.000004500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014246 RMS 0.000005118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019504 RMS 0.000004808 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -4.01D-08 DEPred=-2.33D-08 R= 1.72D+00 Trust test= 1.72D+00 RLast= 1.81D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00331 0.01937 0.02145 0.02317 0.02850 Eigenvalues --- 0.03455 0.04756 0.15981 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16141 0.22007 0.22033 Eigenvalues --- 0.34296 0.34335 0.35908 0.35927 0.35952 Eigenvalues --- 0.35953 0.36040 0.58275 0.71429 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.87817 -0.66505 -0.13953 -0.06656 -0.00703 Iteration 1 RMS(Cart)= 0.00139191 RMS(Int)= 0.00000126 Iteration 2 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06849 0.00000 0.00000 0.00000 0.00000 2.06849 R2 2.77475 0.00000 0.00000 0.00003 0.00003 2.77478 R3 2.52332 0.00002 -0.00004 0.00000 -0.00005 2.52328 R4 2.06849 0.00000 0.00001 0.00000 0.00001 2.06850 R5 2.52335 0.00000 0.00000 0.00000 0.00000 2.52335 R6 2.04158 0.00000 0.00000 0.00000 0.00000 2.04159 R7 2.04228 0.00000 0.00000 0.00000 0.00000 2.04228 R8 2.04227 0.00000 0.00000 0.00000 0.00001 2.04227 R9 2.04158 0.00000 0.00000 0.00000 0.00000 2.04158 A1 1.99528 0.00000 0.00000 0.00000 0.00000 1.99528 A2 2.10115 0.00000 0.00002 -0.00001 0.00001 2.10115 A3 2.18675 0.00000 -0.00001 0.00001 0.00000 2.18675 A4 1.99527 0.00000 -0.00001 0.00000 -0.00001 1.99526 A5 2.18675 0.00000 0.00000 0.00001 0.00001 2.18676 A6 2.10116 0.00000 0.00001 -0.00001 0.00000 2.10116 A7 2.14751 0.00000 0.00001 0.00000 0.00000 2.14751 A8 2.16100 0.00000 0.00000 -0.00001 -0.00001 2.16098 A9 1.97468 0.00000 0.00001 0.00001 0.00001 1.97469 A10 2.16098 0.00000 0.00000 0.00001 0.00001 2.16099 A11 2.14749 0.00000 0.00003 0.00001 0.00004 2.14753 A12 1.97471 0.00000 -0.00003 -0.00002 -0.00005 1.97466 D1 -0.00865 -0.00001 -0.00069 -0.00155 -0.00224 -0.01089 D2 3.13267 -0.00001 -0.00069 -0.00148 -0.00218 3.13049 D3 3.13263 -0.00001 -0.00085 -0.00154 -0.00239 3.13023 D4 -0.00924 -0.00001 -0.00086 -0.00147 -0.00233 -0.01157 D5 3.14115 0.00000 -0.00014 -0.00001 -0.00015 3.14100 D6 -0.00019 0.00000 -0.00008 -0.00006 -0.00014 -0.00033 D7 -0.00011 0.00000 0.00003 -0.00002 0.00001 -0.00010 D8 -3.14145 0.00000 0.00009 -0.00006 0.00003 -3.14142 D9 -3.14137 0.00000 -0.00077 -0.00008 -0.00084 3.14097 D10 0.00006 0.00000 -0.00063 -0.00025 -0.00088 -0.00081 D11 -0.00007 0.00000 -0.00077 0.00000 -0.00078 -0.00084 D12 3.14137 0.00000 -0.00063 -0.00018 -0.00081 3.14056 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.004802 0.001800 NO RMS Displacement 0.001392 0.001200 NO Predicted change in Energy=-4.549979D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000290 0.936842 -0.020131 2 1 0 -0.503444 1.906656 0.041999 3 6 0 -0.909198 -0.212081 -0.114285 4 1 0 -1.971494 0.051462 -0.099137 5 6 0 -0.531405 -1.489076 -0.212121 6 6 0 1.333608 0.866171 -0.006454 7 1 0 1.887434 -0.060061 -0.064236 8 1 0 1.969006 1.737051 0.064312 9 1 0 -1.233345 -2.307610 -0.278902 10 1 0 0.499972 -1.811253 -0.232942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094599 0.000000 3 C 1.468352 2.162893 0.000000 4 H 2.162886 2.369987 1.094604 0.000000 5 C 2.490911 3.405342 1.335297 2.111843 0.000000 6 C 1.335260 2.111804 2.490870 3.405297 3.011272 7 H 2.134730 3.097669 2.801208 3.860697 2.813314 8 H 2.126807 2.478361 3.480671 4.288994 4.091011 9 H 3.480702 4.289029 2.126832 2.478386 1.080360 10 H 2.801249 3.860736 2.134758 3.097702 1.080727 6 7 8 9 10 6 C 0.000000 7 H 1.080725 0.000000 8 H 1.080357 1.803550 0.000000 9 H 4.091010 3.851860 5.170313 0.000000 10 H 2.813333 2.240577 3.851868 1.803572 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734188 0.579240 0.002283 2 1 0 -1.184992 1.576675 0.009019 3 6 0 0.734157 0.579256 -0.002190 4 1 0 1.184926 1.576711 -0.009062 5 6 0 1.505649 -0.510608 0.001700 6 6 0 -1.505621 -0.510619 -0.001740 7 1 0 -1.120225 -1.520265 -0.008905 8 1 0 -2.585142 -0.468269 0.001643 9 1 0 2.585169 -0.468202 -0.002393 10 1 0 1.120278 -1.520261 0.009383 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7041100 5.8646556 4.5701650 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 70.7015547511 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_diene_OPT_PM6_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -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) = 0.469139719078E-01 A.U. after 9 cycles NFock= 8 Conv=0.81D-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 -0.000047549 -0.000002079 -0.000020217 2 1 -0.000003755 0.000001347 -0.000013327 3 6 -0.000000942 0.000002077 0.000019061 4 1 0.000002147 -0.000001625 0.000018900 5 6 0.000000732 0.000004776 -0.000010138 6 6 0.000045599 -0.000005104 0.000011254 7 1 0.000002166 -0.000002295 -0.000002191 8 1 0.000001359 0.000002466 0.000001911 9 1 0.000000693 0.000002062 -0.000017648 10 1 -0.000000450 -0.000001627 0.000012395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047549 RMS 0.000014672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049426 RMS 0.000010745 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -6.84D-08 DEPred=-4.55D-08 R= 1.50D+00 Trust test= 1.50D+00 RLast= 4.87D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00083 0.01931 0.02151 0.02329 0.03036 Eigenvalues --- 0.04523 0.06887 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16034 0.16171 0.22025 0.22043 Eigenvalues --- 0.34303 0.34340 0.35908 0.35927 0.35953 Eigenvalues --- 0.36020 0.36231 0.58281 0.79255 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-9.12383302D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.54578 2.64216 -2.08358 -0.06693 -0.03743 Iteration 1 RMS(Cart)= 0.00212970 RMS(Int)= 0.00000233 Iteration 2 RMS(Cart)= 0.00000290 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06849 0.00000 -0.00001 0.00001 0.00000 2.06849 R2 2.77478 -0.00001 0.00001 0.00003 0.00004 2.77482 R3 2.52328 0.00005 -0.00014 0.00006 -0.00009 2.52319 R4 2.06850 0.00000 0.00001 0.00000 0.00001 2.06851 R5 2.52335 0.00000 0.00001 -0.00001 0.00000 2.52334 R6 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 R7 2.04228 0.00000 0.00000 0.00000 0.00000 2.04228 R8 2.04227 0.00000 -0.00001 0.00002 0.00001 2.04228 R9 2.04158 0.00000 -0.00001 0.00001 0.00000 2.04158 A1 1.99528 0.00000 0.00004 -0.00003 0.00000 1.99528 A2 2.10115 0.00000 -0.00002 0.00002 0.00001 2.10116 A3 2.18675 0.00000 -0.00002 0.00001 -0.00001 2.18674 A4 1.99526 0.00000 -0.00001 0.00000 -0.00001 1.99525 A5 2.18676 0.00000 0.00001 0.00001 0.00001 2.18678 A6 2.10116 0.00000 0.00001 0.00000 0.00000 2.10116 A7 2.14751 0.00000 0.00001 0.00000 0.00000 2.14751 A8 2.16098 0.00000 -0.00001 -0.00001 -0.00002 2.16096 A9 1.97469 0.00000 0.00001 0.00001 0.00002 1.97471 A10 2.16099 0.00000 -0.00001 0.00003 0.00002 2.16101 A11 2.14753 0.00000 0.00002 0.00004 0.00005 2.14758 A12 1.97466 0.00000 -0.00001 -0.00006 -0.00007 1.97459 D1 -0.01089 -0.00001 -0.00054 -0.00281 -0.00335 -0.01424 D2 3.13049 -0.00001 -0.00044 -0.00285 -0.00329 3.12720 D3 3.13023 -0.00001 -0.00082 -0.00281 -0.00363 3.12660 D4 -0.01157 -0.00001 -0.00072 -0.00286 -0.00358 -0.01515 D5 3.14100 0.00000 -0.00062 0.00032 -0.00031 3.14069 D6 -0.00033 0.00000 -0.00031 0.00010 -0.00021 -0.00054 D7 -0.00010 0.00000 -0.00033 0.00032 -0.00001 -0.00011 D8 -3.14142 0.00000 -0.00002 0.00011 0.00009 -3.14133 D9 3.14097 0.00002 -0.00086 -0.00039 -0.00126 3.13972 D10 -0.00081 0.00001 -0.00088 -0.00049 -0.00136 -0.00217 D11 -0.00084 0.00001 -0.00076 -0.00044 -0.00120 -0.00204 D12 3.14056 0.00001 -0.00077 -0.00053 -0.00131 3.13925 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.007377 0.001800 NO RMS Displacement 0.002130 0.001200 NO Predicted change in Energy=-3.587404D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000317 0.936902 -0.020832 2 1 0 -0.503397 1.906852 0.039291 3 6 0 -0.909187 -0.212126 -0.113863 4 1 0 -1.971495 0.051273 -0.096699 5 6 0 -0.531406 -1.489034 -0.212875 6 6 0 1.333568 0.866129 -0.005624 7 1 0 1.887381 -0.060252 -0.061134 8 1 0 1.969023 1.737035 0.064311 9 1 0 -1.233361 -2.307720 -0.277626 10 1 0 0.499983 -1.810958 -0.236846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094598 0.000000 3 C 1.468373 2.162912 0.000000 4 H 2.162900 2.370016 1.094610 0.000000 5 C 2.490939 3.405351 1.335297 2.111848 0.000000 6 C 1.335215 2.111767 2.490844 3.405250 3.011292 7 H 2.134702 3.097645 2.801186 3.860651 2.813356 8 H 2.126796 2.478371 3.480671 4.288985 4.091026 9 H 3.480730 4.289044 2.126833 2.478392 1.080361 10 H 2.801261 3.860717 2.134748 3.097701 1.080728 6 7 8 9 10 6 C 0.000000 7 H 1.080728 0.000000 8 H 1.080356 1.803508 0.000000 9 H 4.091018 3.851884 5.170321 0.000000 10 H 2.813383 2.240696 3.851886 1.803585 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734213 0.579217 0.003028 2 1 0 -1.185015 1.576637 0.011784 3 6 0 0.734148 0.579246 -0.002791 4 1 0 1.184884 1.576706 -0.011810 5 6 0 1.505675 -0.510588 0.002226 6 6 0 -1.505613 -0.510605 -0.002351 7 1 0 -1.120230 -1.520240 -0.011791 8 1 0 -2.585133 -0.468332 0.002021 9 1 0 2.585185 -0.468171 -0.004065 10 1 0 1.120327 -1.520221 0.013186 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7047623 5.8645559 4.5701703 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 70.7016012012 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_diene_OPT_PM6_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000006 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) = 0.469139359428E-01 A.U. after 10 cycles NFock= 9 Conv=0.40D-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 -0.000107801 -0.000007492 -0.000043762 2 1 -0.000006961 0.000002134 -0.000021772 3 6 -0.000000824 0.000010003 0.000034607 4 1 0.000005469 -0.000004057 0.000043533 5 6 0.000002796 0.000010297 -0.000020838 6 6 0.000105310 -0.000012157 0.000014949 7 1 0.000001722 -0.000004750 -0.000005625 8 1 -0.000000076 0.000006488 0.000004641 9 1 0.000001686 0.000004746 -0.000046015 10 1 -0.000001320 -0.000005212 0.000040281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107801 RMS 0.000033309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000107509 RMS 0.000023989 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -3.60D-08 DEPred=-3.59D-08 R= 1.00D+00 Trust test= 1.00D+00 RLast= 7.40D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00080 0.01935 0.02150 0.02350 0.03046 Eigenvalues --- 0.04559 0.05899 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16036 0.16161 0.22030 0.22038 Eigenvalues --- 0.34304 0.34338 0.35908 0.35927 0.35953 Eigenvalues --- 0.36029 0.36252 0.58280 0.76537 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.59763176D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.22923 0.00000 3.09660 -2.37273 0.04690 Iteration 1 RMS(Cart)= 0.00058736 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06849 0.00000 -0.00002 0.00002 0.00000 2.06849 R2 2.77482 -0.00002 -0.00002 0.00003 0.00001 2.77483 R3 2.52319 0.00011 -0.00009 0.00009 0.00000 2.52319 R4 2.06851 -0.00001 0.00000 0.00000 0.00000 2.06851 R5 2.52334 -0.00001 0.00001 -0.00001 0.00000 2.52334 R6 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 R7 2.04228 0.00000 0.00000 0.00000 0.00000 2.04228 R8 2.04228 0.00001 -0.00002 0.00003 0.00000 2.04228 R9 2.04158 0.00001 -0.00002 0.00002 0.00000 2.04158 A1 1.99528 -0.00001 0.00005 -0.00005 0.00000 1.99528 A2 2.10116 0.00001 -0.00004 0.00004 0.00000 2.10116 A3 2.18674 0.00000 -0.00001 0.00001 0.00000 2.18674 A4 1.99525 0.00000 0.00001 -0.00001 0.00000 1.99525 A5 2.18678 -0.00001 0.00000 0.00000 0.00000 2.18678 A6 2.10116 0.00000 0.00000 0.00000 0.00000 2.10116 A7 2.14751 0.00000 0.00000 0.00000 0.00000 2.14751 A8 2.16096 0.00000 0.00001 -0.00001 0.00000 2.16096 A9 1.97471 0.00000 -0.00001 0.00001 0.00000 1.97471 A10 2.16101 0.00000 -0.00003 0.00003 0.00000 2.16102 A11 2.14758 0.00000 -0.00004 0.00005 0.00001 2.14759 A12 1.97459 0.00000 0.00007 -0.00008 -0.00001 1.97458 D1 -0.01424 -0.00001 0.00269 -0.00359 -0.00090 -0.01513 D2 3.12720 -0.00002 0.00279 -0.00385 -0.00106 3.12614 D3 3.12660 -0.00001 0.00266 -0.00367 -0.00100 3.12560 D4 -0.01515 -0.00002 0.00276 -0.00393 -0.00117 -0.01632 D5 3.14069 0.00001 -0.00007 0.00009 0.00002 3.14070 D6 -0.00054 0.00000 0.00028 -0.00015 0.00013 -0.00041 D7 -0.00011 0.00000 -0.00004 0.00017 0.00013 0.00002 D8 -3.14133 0.00000 0.00031 -0.00007 0.00024 -3.14109 D9 3.13972 0.00005 0.00056 -0.00044 0.00012 3.13984 D10 -0.00217 0.00004 0.00036 -0.00056 -0.00021 -0.00238 D11 -0.00204 0.00003 0.00067 -0.00072 -0.00005 -0.00209 D12 3.13925 0.00003 0.00046 -0.00084 -0.00038 3.13887 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001867 0.001800 NO RMS Displacement 0.000587 0.001200 YES Predicted change in Energy=-3.864709D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000323 0.936918 -0.021057 2 1 0 -0.503386 1.906910 0.038424 3 6 0 -0.909188 -0.212149 -0.113624 4 1 0 -1.971497 0.051212 -0.095927 5 6 0 -0.531409 -1.489029 -0.212997 6 6 0 1.333565 0.866121 -0.005428 7 1 0 1.887377 -0.060300 -0.060317 8 1 0 1.969027 1.737033 0.064358 9 1 0 -1.233367 -2.307732 -0.277496 10 1 0 0.499981 -1.810885 -0.237834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094598 0.000000 3 C 1.468378 2.162916 0.000000 4 H 2.162904 2.370024 1.094610 0.000000 5 C 2.490944 3.405349 1.335296 2.111848 0.000000 6 C 1.335213 2.111766 2.490846 3.405246 3.011303 7 H 2.134703 3.097646 2.801191 3.860648 2.813379 8 H 2.126799 2.478378 3.480676 4.288987 4.091037 9 H 3.480734 4.289043 2.126832 2.478390 1.080361 10 H 2.801263 3.860708 2.134747 3.097700 1.080728 6 7 8 9 10 6 C 0.000000 7 H 1.080729 0.000000 8 H 1.080356 1.803502 0.000000 9 H 4.091028 3.851903 5.170330 0.000000 10 H 2.813403 2.240743 3.851901 1.803587 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734215 0.579214 0.003273 2 1 0 -1.185010 1.576631 0.012671 3 6 0 0.734149 0.579242 -0.003031 4 1 0 1.184880 1.576700 -0.012599 5 6 0 1.505681 -0.510586 0.002347 6 6 0 -1.505618 -0.510601 -0.002508 7 1 0 -1.120245 -1.520235 -0.012567 8 1 0 -2.585138 -0.468335 0.002026 9 1 0 2.585189 -0.468167 -0.004211 10 1 0 1.120338 -1.520211 0.014190 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7048602 5.8645101 4.5701588 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 70.7015568658 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_diene_OPT_PM6_4.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) = 0.469138915850E-01 A.U. after 8 cycles NFock= 7 Conv=0.69D-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 -0.000111408 -0.000009921 -0.000037596 2 1 -0.000007087 0.000001957 -0.000022160 3 6 0.000000477 0.000013197 0.000022847 4 1 0.000005854 -0.000004585 0.000052592 5 6 0.000003397 0.000012643 -0.000042306 6 6 0.000108199 -0.000013662 0.000021030 7 1 0.000000917 -0.000004846 -0.000004701 8 1 -0.000000634 0.000007422 -0.000001445 9 1 0.000001744 0.000004072 -0.000039547 10 1 -0.000001460 -0.000006278 0.000051287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111408 RMS 0.000034949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000109084 RMS 0.000024689 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 1 2 3 4 5 6 7 8 9 DE= -4.44D-08 DEPred=-3.86D-08 R= 1.15D+00 Trust test= 1.15D+00 RLast= 2.14D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 0 1 1 1 1 0 Eigenvalues --- 0.00017 0.01977 0.02151 0.02400 0.03010 Eigenvalues --- 0.03049 0.11108 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16121 0.16266 0.22021 0.22104 Eigenvalues --- 0.34306 0.34333 0.35908 0.35927 0.35953 Eigenvalues --- 0.36027 0.36765 0.58278 0.72781 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-6.30722478D-08. DidBck=F Rises=F RFO-DIIS coefs: 9.73838 -8.31307 0.00000 0.00000 -0.42531 Iteration 1 RMS(Cart)= 0.02410450 RMS(Int)= 0.00027190 Iteration 2 RMS(Cart)= 0.00041529 RMS(Int)= 0.00000204 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06849 0.00000 0.00000 -0.00002 -0.00002 2.06847 R2 2.77483 -0.00002 0.00011 0.00017 0.00027 2.77510 R3 2.52319 0.00011 -0.00013 -0.00031 -0.00044 2.52275 R4 2.06851 -0.00001 0.00002 0.00003 0.00005 2.06856 R5 2.52334 -0.00001 0.00000 0.00000 -0.00001 2.52334 R6 2.04159 0.00000 0.00000 0.00000 -0.00001 2.04158 R7 2.04228 0.00000 0.00001 0.00001 0.00002 2.04230 R8 2.04228 0.00000 0.00002 0.00003 0.00005 2.04233 R9 2.04158 0.00001 0.00000 -0.00002 -0.00002 2.04156 A1 1.99528 -0.00001 0.00000 0.00003 0.00003 1.99531 A2 2.10116 0.00001 0.00001 0.00003 0.00003 2.10120 A3 2.18674 0.00000 -0.00001 -0.00006 -0.00007 2.18667 A4 1.99525 0.00000 -0.00002 -0.00004 -0.00006 1.99519 A5 2.18678 -0.00001 0.00003 0.00002 0.00005 2.18683 A6 2.10116 0.00000 -0.00001 0.00002 0.00001 2.10117 A7 2.14751 0.00000 -0.00001 -0.00001 -0.00002 2.14749 A8 2.16096 0.00000 -0.00004 -0.00009 -0.00013 2.16083 A9 1.97471 0.00000 0.00005 0.00009 0.00013 1.97485 A10 2.16102 0.00000 0.00005 0.00009 0.00014 2.16116 A11 2.14759 -0.00001 0.00012 0.00023 0.00034 2.14793 A12 1.97458 0.00000 -0.00017 -0.00032 -0.00049 1.97409 D1 -0.01513 -0.00001 -0.01052 -0.02845 -0.03898 -0.05411 D2 3.12614 -0.00002 -0.01184 -0.03036 -0.04220 3.08393 D3 3.12560 -0.00001 -0.01170 -0.03076 -0.04246 3.08314 D4 -0.01632 -0.00002 -0.01302 -0.03267 -0.04569 -0.06201 D5 3.14070 0.00001 -0.00014 -0.00108 -0.00122 3.13949 D6 -0.00041 0.00000 0.00096 0.00089 0.00184 0.00143 D7 0.00002 0.00000 0.00111 0.00136 0.00247 0.00249 D8 -3.14109 0.00000 0.00220 0.00332 0.00552 -3.13557 D9 3.13984 0.00004 -0.00005 -0.00132 -0.00137 3.13847 D10 -0.00238 0.00005 -0.00299 -0.00532 -0.00831 -0.01069 D11 -0.00209 0.00003 -0.00144 -0.00333 -0.00478 -0.00687 D12 3.13887 0.00004 -0.00438 -0.00734 -0.01172 3.12715 Item Value Threshold Converged? Maximum Force 0.000109 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.076973 0.001800 NO RMS Displacement 0.024108 0.001200 NO Predicted change in Energy=-7.728637D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000703 0.937394 -0.029746 2 1 0 -0.502707 1.908755 0.004283 3 6 0 -0.908954 -0.212958 -0.105712 4 1 0 -1.971038 0.048776 -0.064461 5 6 0 -0.531620 -1.488716 -0.220020 6 6 0 1.333361 0.865882 0.003179 7 1 0 1.886946 -0.061889 -0.025442 8 1 0 1.969091 1.737204 0.064736 9 1 0 -1.233593 -2.308407 -0.270149 10 1 0 0.499235 -1.807941 -0.278566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094587 0.000000 3 C 1.468522 2.163054 0.000000 4 H 2.163009 2.370706 1.094636 0.000000 5 C 2.491101 3.404991 1.335293 2.111872 0.000000 6 C 1.334981 2.111571 2.490729 3.404598 3.011993 7 H 2.134595 3.097541 2.801129 3.859768 2.814811 8 H 2.126775 2.478481 3.480708 4.288601 4.091602 9 H 3.480878 4.288819 2.126814 2.478396 1.080357 10 H 2.801305 3.859756 2.134677 3.097658 1.080738 6 7 8 9 10 6 C 0.000000 7 H 1.080756 0.000000 8 H 1.080345 1.803224 0.000000 9 H 4.091463 3.852855 5.170716 0.000000 10 H 2.815044 2.244663 3.853101 1.803671 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734278 0.578863 0.012701 2 1 0 -1.184664 1.575883 0.047709 3 6 0 0.734038 0.578970 -0.011848 4 1 0 1.184194 1.576181 -0.045870 5 6 0 1.506089 -0.510318 0.008060 6 6 0 -1.505855 -0.510342 -0.009155 7 1 0 -1.121007 -1.519599 -0.045561 8 1 0 -2.585297 -0.468438 0.004774 9 1 0 2.585385 -0.467859 -0.014086 10 1 0 1.121425 -1.519214 0.054489 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7135977 5.8617843 4.5700867 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 70.7003224597 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_diene_OPT_PM6_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000002 -0.000031 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) = 0.469119171147E-01 A.U. after 12 cycles NFock= 11 Conv=0.35D-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 -0.000417494 -0.000059830 0.000005095 2 1 -0.000030528 0.000005032 -0.000068822 3 6 0.000020539 0.000076514 -0.000149150 4 1 0.000028515 -0.000020492 0.000308032 5 6 0.000011980 0.000094294 -0.000499900 6 6 0.000401202 -0.000079536 0.000186573 7 1 -0.000014045 -0.000018328 -0.000002863 8 1 -0.000009008 0.000041687 -0.000123981 9 1 0.000006924 -0.000001599 -0.000002322 10 1 0.000001915 -0.000037742 0.000347339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000499900 RMS 0.000174082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000381974 RMS 0.000110651 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 1 2 3 4 5 6 7 8 9 10 DE= -1.97D-06 DEPred=-7.73D-07 R= 2.55D+00 TightC=F SS= 1.41D+00 RLast= 8.64D-02 DXNew= 8.4853D-01 2.5919D-01 Trust test= 2.55D+00 RLast= 8.64D-02 DXMaxT set to 5.05D-01 ITU= 1 0 0 0 0 1 1 1 1 0 Eigenvalues --- -0.20661 0.00001 0.01976 0.02154 0.02403 Eigenvalues --- 0.03041 0.03081 0.15841 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16130 0.21794 0.22019 Eigenvalues --- 0.34224 0.34313 0.34899 0.35908 0.35927 Eigenvalues --- 0.35952 0.36026 0.57011 0.58282 Eigenvalue 2 is 8.98D-06 Eigenvector: D4 D3 D2 D1 D12 1 -0.52643 -0.49078 -0.48281 -0.44716 -0.15567 D10 D8 D11 D7 D9 1 -0.11801 0.06615 -0.06393 0.02688 -0.02627 Use linear search instead of GDIIS. RFO step: Lambda=-2.06611118D-01 EMin=-2.06609551D-01 I= 1 Eig= -2.07D-01 Dot1= 3.42D-04 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 3.42D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.02D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.07088385 RMS(Int)= 0.04012272 Iteration 2 RMS(Cart)= 0.03960297 RMS(Int)= 0.00590925 Iteration 3 RMS(Cart)= 0.00257185 RMS(Int)= 0.00523377 Iteration 4 RMS(Cart)= 0.00001113 RMS(Int)= 0.00523376 Iteration 5 RMS(Cart)= 0.00000011 RMS(Int)= 0.00523376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06847 0.00002 0.00000 0.00751 0.00751 2.07598 R2 2.77510 -0.00013 0.00000 -0.06587 -0.06587 2.70923 R3 2.52275 0.00038 0.00000 0.12756 0.12756 2.65031 R4 2.06856 -0.00002 0.00000 -0.01017 -0.01017 2.05840 R5 2.52334 -0.00003 0.00000 -0.01029 -0.01029 2.51304 R6 2.04158 0.00000 0.00000 -0.00130 -0.00130 2.04028 R7 2.04230 -0.00001 0.00000 -0.00278 -0.00278 2.03952 R8 2.04233 0.00001 0.00000 0.00291 0.00291 2.04524 R9 2.04156 0.00002 0.00000 0.00940 0.00940 2.05096 A1 1.99531 -0.00002 0.00000 -0.01108 -0.01176 1.98355 A2 2.10120 0.00004 0.00000 0.02776 0.02702 2.12822 A3 2.18667 -0.00002 0.00000 -0.01642 -0.01713 2.16954 A4 1.99519 0.00001 0.00000 0.00752 0.00641 2.00160 A5 2.18683 -0.00005 0.00000 -0.03117 -0.03230 2.15453 A6 2.10117 0.00003 0.00000 0.02392 0.02276 2.12393 A7 2.14749 0.00000 0.00000 0.00131 -0.01532 2.13217 A8 2.16083 0.00001 0.00000 0.00958 -0.00703 2.15379 A9 1.97485 -0.00001 0.00000 -0.00877 -0.02630 1.94855 A10 2.16116 -0.00001 0.00000 -0.00701 -0.00925 2.15191 A11 2.14793 -0.00003 0.00000 -0.02073 -0.02297 2.12496 A12 1.97409 0.00004 0.00000 0.02809 0.02584 1.99993 D1 -0.05411 -0.00012 0.00000 -0.14226 -0.14157 -0.19568 D2 3.08393 -0.00005 0.00000 -0.05436 -0.05422 3.02971 D3 3.08314 -0.00007 0.00000 -0.07208 -0.07222 3.01091 D4 -0.06201 0.00000 0.00000 0.01582 0.01513 -0.04688 D5 3.13949 0.00003 0.00000 0.03864 0.03889 -3.10480 D6 0.00143 -0.00008 0.00000 -0.09294 -0.09247 -0.09103 D7 0.00249 -0.00003 0.00000 -0.03539 -0.03587 -0.03338 D8 -3.13557 -0.00014 0.00000 -0.16698 -0.16723 2.98039 D9 3.13847 -0.00003 0.00000 -0.05738 -0.05526 3.08321 D10 -0.01069 0.00026 0.00000 0.31279 0.31024 0.29955 D11 -0.00687 0.00004 0.00000 0.03545 0.03800 0.03113 D12 3.12715 0.00033 0.00000 0.40561 0.40350 -2.75254 Item Value Threshold Converged? Maximum Force 0.000382 0.000450 YES RMS Force 0.000111 0.000300 YES Maximum Displacement 0.336527 0.001800 NO RMS Displacement 0.093185 0.001200 NO Predicted change in Energy=-3.708652D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041205 0.926633 0.000322 2 1 0 -0.557548 1.895979 0.024671 3 6 0 -0.926085 -0.193021 -0.136632 4 1 0 -1.981460 0.042593 -0.005679 5 6 0 -0.505556 -1.442587 -0.310499 6 6 0 1.357824 0.830517 0.021324 7 1 0 1.889626 -0.110422 -0.035080 8 1 0 1.991471 1.710622 -0.021378 9 1 0 -1.188501 -2.277436 -0.358463 10 1 0 0.502860 -1.764778 -0.100484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098560 0.000000 3 C 1.433664 2.127383 0.000000 4 H 2.132171 2.337410 1.089256 0.000000 5 C 2.434221 3.355751 1.329845 2.115884 0.000000 6 C 1.402485 2.191774 2.507752 3.431089 2.957920 7 H 2.191996 3.165103 2.818752 3.874220 2.754526 8 H 2.178734 2.556165 3.485581 4.308915 4.032550 9 H 3.422144 4.238193 2.112547 2.477049 1.079670 10 H 2.747701 3.813301 2.124525 3.073666 1.079266 6 7 8 9 10 6 C 0.000000 7 H 1.082294 0.000000 8 H 1.085319 1.823941 0.000000 9 H 4.035763 3.778279 5.111796 0.000000 10 H 2.735207 2.159697 3.781617 1.786078 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.686686 0.620586 -0.009753 2 1 0 -1.101216 1.635895 0.054637 3 6 0 0.746457 0.582922 -0.001117 4 1 0 1.227720 1.552120 -0.125702 5 6 0 1.449698 -0.544449 0.053439 6 6 0 -1.507267 -0.516764 -0.016454 7 1 0 -1.121504 -1.527547 -0.045838 8 1 0 -2.581039 -0.447158 0.125274 9 1 0 2.528282 -0.551940 0.005611 10 1 0 1.034547 -1.515140 -0.170671 --------------------------------------------------------------------- Rotational constants (GHZ): 19.5536394 6.0761916 4.6440644 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 70.7334682482 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_diene_OPT_PM6_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999939 0.000082 0.000084 0.011006 Ang= 1.26 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) = 0.586123303059E-01 A.U. after 13 cycles NFock= 12 Conv=0.60D-08 -V/T= 1.0045 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 0.081185891 0.015673680 -0.000894878 2 1 0.008167157 -0.000742217 0.001595297 3 6 -0.007739170 -0.007188299 0.005864406 4 1 -0.004793088 -0.000153448 -0.007880744 5 6 -0.005101310 -0.016921110 0.022486076 6 6 -0.068128443 0.010778743 -0.009117575 7 1 -0.003468668 0.003368708 0.002341985 8 1 -0.003897512 -0.004155960 0.005076029 9 1 -0.000674250 -0.001480476 -0.006572238 10 1 0.004449394 0.000820378 -0.012898358 ------------------------------------------------------------------- Cartesian Forces: Max 0.081185891 RMS 0.020910135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.076018835 RMS 0.015125312 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 11 10 ITU= 0 1 0 0 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.98653. Iteration 1 RMS(Cart)= 0.07009772 RMS(Int)= 0.03852852 Iteration 2 RMS(Cart)= 0.03743416 RMS(Int)= 0.00247518 Iteration 3 RMS(Cart)= 0.00230176 RMS(Int)= 0.00006878 Iteration 4 RMS(Cart)= 0.00000557 RMS(Int)= 0.00006865 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006865 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07598 -0.00446 -0.00741 0.00000 -0.00741 2.06857 R2 2.70923 0.02792 0.06498 0.00000 0.06498 2.77422 R3 2.65031 -0.07602 -0.12584 0.00000 -0.12584 2.52447 R4 2.05840 0.00366 0.01003 0.00000 0.01003 2.06842 R5 2.51304 0.01571 0.01016 0.00000 0.01016 2.52320 R6 2.04028 0.00186 0.00128 0.00000 0.00128 2.04156 R7 2.03952 0.00140 0.00274 0.00000 0.00274 2.04226 R8 2.04524 -0.00476 -0.00287 0.00000 -0.00287 2.04237 R9 2.05096 -0.00585 -0.00927 0.00000 -0.00927 2.04168 A1 1.98355 0.00574 0.01161 0.00000 0.01162 1.99516 A2 2.12822 -0.00877 -0.02666 0.00000 -0.02665 2.10157 A3 2.16954 0.00316 0.01690 0.00000 0.01691 2.18645 A4 2.00160 -0.00153 -0.00633 0.00000 -0.00631 1.99529 A5 2.15453 0.00761 0.03187 0.00000 0.03188 2.18641 A6 2.12393 -0.00576 -0.02246 0.00000 -0.02244 2.10149 A7 2.13217 0.00204 0.01512 0.00000 0.01534 2.14751 A8 2.15379 0.00331 0.00694 0.00000 0.00716 2.16096 A9 1.94855 -0.00051 0.02594 0.00000 0.02617 1.97472 A10 2.15191 -0.00115 0.00912 0.00000 0.00915 2.16106 A11 2.12496 0.00032 0.02266 0.00000 0.02269 2.14765 A12 1.99993 0.00142 -0.02549 0.00000 -0.02546 1.97447 D1 -0.19568 0.00314 0.13967 0.00000 0.13966 -0.05602 D2 3.02971 -0.00086 0.05349 0.00000 0.05349 3.08320 D3 3.01091 0.00125 0.07125 0.00000 0.07125 3.08216 D4 -0.04688 -0.00274 -0.01493 0.00000 -0.01492 -0.06180 D5 -3.10480 -0.00308 -0.03837 0.00000 -0.03838 3.14001 D6 -0.09103 0.00288 0.09122 0.00000 0.09122 0.00018 D7 -0.03338 -0.00048 0.03539 0.00000 0.03539 0.00201 D8 2.98039 0.00548 0.16498 0.00000 0.16498 -3.13782 D9 3.08321 0.00785 0.05452 0.00000 0.05452 3.13773 D10 0.29955 -0.00927 -0.30606 0.00000 -0.30606 -0.00651 D11 0.03113 0.00332 -0.03749 0.00000 -0.03749 -0.00636 D12 -2.75254 -0.01380 -0.39806 0.00000 -0.39806 3.13258 Item Value Threshold Converged? Maximum Force 0.076019 0.000450 NO RMS Force 0.015125 0.000300 NO Maximum Displacement 0.328937 0.001800 NO RMS Displacement 0.091927 0.001200 NO Predicted change in Energy=-2.898110D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000169 0.937312 -0.030141 2 1 0 -0.503315 1.908734 0.002745 3 6 0 -0.909266 -0.212591 -0.106481 4 1 0 -1.971282 0.049032 -0.064718 5 6 0 -0.531475 -1.488171 -0.220411 6 6 0 1.333699 0.865338 0.003353 7 1 0 1.886920 -0.062694 -0.024637 8 1 0 1.969525 1.736795 0.063163 9 1 0 -1.233117 -2.308153 -0.270220 10 1 0 0.499568 -1.807502 -0.274549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094641 0.000000 3 C 1.468052 2.162578 0.000000 4 H 2.162604 2.370225 1.094563 0.000000 5 C 2.490345 3.404344 1.335220 2.111938 0.000000 6 C 1.335891 2.112652 2.490961 3.404980 3.011303 7 H 2.135385 3.098467 2.801397 3.860028 2.814062 8 H 2.127496 2.479547 3.480851 4.288923 4.090944 9 H 3.480183 4.288269 2.126751 2.478596 1.080348 10 H 2.800560 3.859155 2.134667 3.097717 1.080718 6 7 8 9 10 6 C 0.000000 7 H 1.080777 0.000000 8 H 1.080412 1.803522 0.000000 9 H 4.090773 3.851886 5.170073 0.000000 10 H 2.813730 2.243114 3.851865 1.803570 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.733662 0.579425 0.012399 2 1 0 -1.183607 1.576689 0.047794 3 6 0 0.734193 0.579068 -0.011708 4 1 0 1.184722 1.575987 -0.046986 5 6 0 1.505397 -0.510720 0.008676 6 6 0 -1.505853 -0.510463 -0.009248 7 1 0 -1.120986 -1.519739 -0.045542 8 1 0 -2.585325 -0.468213 0.006380 9 1 0 2.584709 -0.469098 -0.013817 10 1 0 1.120030 -1.519489 0.051452 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6970199 5.8645904 4.5709677 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 70.7003384971 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_diene_OPT_PM6_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 0.000001 0.000140 Ang= 0.02 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 -0.000075 -0.000083 -0.010867 Ang= -1.25 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) = 0.469096303717E-01 A.U. after 8 cycles NFock= 7 Conv=0.82D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000868849 0.000125522 -0.000005774 2 1 0.000087269 -0.000012205 -0.000048406 3 6 -0.000070540 -0.000031629 -0.000060567 4 1 -0.000026042 -0.000029383 0.000193736 5 6 -0.000008026 -0.000108310 -0.000169973 6 6 -0.000719360 0.000072976 0.000049626 7 1 -0.000067896 0.000030934 0.000027369 8 1 -0.000070239 -0.000022983 -0.000058408 9 1 -0.000004676 -0.000005498 -0.000087351 10 1 0.000010661 -0.000019423 0.000159749 ------------------------------------------------------------------- Cartesian Forces: Max 0.000868849 RMS 0.000219420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000859873 RMS 0.000165436 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 Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 11 10 12 ITU= 0 0 1 0 0 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00926 0.00007 0.01805 0.02068 0.02205 Eigenvalues --- 0.02470 0.03033 0.15662 0.15991 0.16000 Eigenvalues --- 0.16000 0.16010 0.16404 0.21882 0.22016 Eigenvalues --- 0.34098 0.34342 0.34791 0.35908 0.35939 Eigenvalues --- 0.35951 0.36120 0.48104 0.58482 RFO step: Lambda=-9.26824641D-03 EMin=-9.25833714D-03 I= 1 Eig= -9.26D-03 Dot1= 1.82D-04 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.82D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -2.00D-05. Quartic linear search produced a step of -0.00133. Iteration 1 RMS(Cart)= 0.07463983 RMS(Int)= 0.02271092 Iteration 2 RMS(Cart)= 0.02152051 RMS(Int)= 0.00672110 Iteration 3 RMS(Cart)= 0.00070836 RMS(Int)= 0.00668296 Iteration 4 RMS(Cart)= 0.00000525 RMS(Int)= 0.00668296 Iteration 5 RMS(Cart)= 0.00000010 RMS(Int)= 0.00668296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06857 -0.00005 0.00000 -0.00816 -0.00816 2.06041 R2 2.77422 0.00021 0.00000 0.04063 0.04063 2.81485 R3 2.52447 -0.00086 0.00000 -0.11066 -0.11066 2.41381 R4 2.06842 0.00003 0.00000 0.00745 0.00745 2.07587 R5 2.52320 0.00014 0.00000 0.01074 0.01074 2.53394 R6 2.04156 0.00001 0.00000 0.00148 0.00148 2.04304 R7 2.04226 0.00001 0.00000 0.00194 0.00194 2.04420 R8 2.04237 -0.00006 0.00000 -0.00649 -0.00649 2.03588 R9 2.04168 -0.00006 0.00000 -0.00968 -0.00968 2.03200 A1 1.99516 0.00006 0.00000 0.01749 0.01676 2.01192 A2 2.10157 -0.00008 0.00000 -0.02354 -0.02422 2.07735 A3 2.18645 0.00002 0.00000 0.00626 0.00555 2.19200 A4 1.99529 0.00000 0.00000 -0.00384 -0.00731 1.98798 A5 2.18641 0.00005 0.00000 0.01835 0.01494 2.20135 A6 2.10149 -0.00005 0.00000 -0.01419 -0.01758 2.08391 A7 2.14751 0.00001 0.00000 0.00124 -0.01971 2.12780 A8 2.16096 0.00000 0.00000 -0.00690 -0.02784 2.13312 A9 1.97472 -0.00001 0.00000 0.00649 -0.01596 1.95876 A10 2.16106 -0.00003 0.00000 -0.00087 -0.00240 2.15866 A11 2.14765 -0.00003 0.00000 0.00802 0.00650 2.15415 A12 1.97447 0.00006 0.00000 -0.00700 -0.00854 1.96593 D1 -0.05602 -0.00008 0.00000 -0.22755 -0.22809 -0.28412 D2 3.08320 -0.00006 0.00000 -0.07233 -0.07256 3.01064 D3 3.08216 -0.00005 0.00000 -0.15734 -0.15711 2.92505 D4 -0.06180 -0.00004 0.00000 -0.00212 -0.00158 -0.06338 D5 3.14001 -0.00001 0.00000 -0.01352 -0.01398 3.12603 D6 0.00018 -0.00003 0.00000 -0.12414 -0.12447 -0.12429 D7 0.00201 -0.00004 0.00000 -0.08779 -0.08746 -0.08545 D8 -3.13782 -0.00006 0.00000 -0.19841 -0.19795 2.94742 D9 3.13773 0.00007 0.00000 -0.30655 -0.30276 2.83497 D10 -0.00651 0.00013 -0.00001 0.10758 0.10450 0.09800 D11 -0.00636 0.00008 0.00000 -0.14254 -0.13947 -0.14583 D12 3.13258 0.00014 -0.00001 0.27159 0.26779 -2.88281 Item Value Threshold Converged? Maximum Force 0.000860 0.000450 NO RMS Force 0.000165 0.000300 YES Maximum Displacement 0.251548 0.001800 NO RMS Displacement 0.079455 0.001200 NO Predicted change in Energy=-1.486027D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025989 0.942887 -0.011819 2 1 0 -0.451668 1.923007 -0.007982 3 6 0 -0.897541 -0.214022 -0.177434 4 1 0 -1.953009 0.029241 0.005653 5 6 0 -0.537964 -1.493753 -0.353525 6 6 0 1.299891 0.874074 0.051589 7 1 0 1.848126 -0.053216 0.066879 8 1 0 1.942914 1.734248 -0.001960 9 1 0 -1.228966 -2.309151 -0.190788 10 1 0 0.493653 -1.815215 -0.302511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090324 0.000000 3 C 1.489555 2.189615 0.000000 4 H 2.179791 2.416726 1.098504 0.000000 5 C 2.524286 3.435273 1.340901 2.109709 0.000000 6 C 1.277333 2.042491 2.462745 3.361132 3.024637 7 H 2.078124 3.033169 2.761202 3.802523 2.818744 8 H 2.073874 2.402018 3.448875 4.252685 4.086362 9 H 3.490371 4.306829 2.121223 2.455790 1.081129 10 H 2.812532 3.867129 2.124826 3.079471 1.081746 6 7 8 9 10 6 C 0.000000 7 H 1.077340 0.000000 8 H 1.075290 1.791299 0.000000 9 H 4.072687 3.824151 5.142525 0.000000 10 H 2.829784 2.252929 3.845696 1.795515 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.767036 0.548864 -0.001593 2 1 0 -1.253647 1.520938 0.082607 3 6 0 0.722113 0.579563 0.014793 4 1 0 1.148902 1.574138 -0.173312 5 6 0 1.534304 -0.486097 0.067047 6 6 0 -1.488594 -0.504652 -0.033811 7 1 0 -1.088314 -1.500292 -0.129409 8 1 0 -2.551575 -0.499701 0.128347 9 1 0 2.579835 -0.421508 -0.200414 10 1 0 1.160073 -1.499637 0.013563 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5162057 5.8042214 4.5851284 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 70.8908876503 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_diene_OPT_PM6_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.000463 -0.000072 -0.008406 Ang= -0.96 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) = 0.586827221695E-01 A.U. after 13 cycles NFock= 12 Conv=0.36D-08 -V/T= 1.0045 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 -0.092037162 -0.004030405 -0.016509241 2 1 -0.008267658 0.002191799 -0.000068852 3 6 0.001674015 0.000830450 0.013602694 4 1 0.001606184 0.001777428 -0.006462245 5 6 0.002814711 0.009151252 0.028157337 6 6 0.084945308 -0.009135857 -0.002247072 7 1 0.005227064 -0.003836804 0.000644807 8 1 0.005338792 0.004185362 0.006177820 9 1 -0.001709901 -0.000504537 -0.012280419 10 1 0.000408645 -0.000628688 -0.011014829 ------------------------------------------------------------------- Cartesian Forces: Max 0.092037162 RMS 0.024262501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.095955070 RMS 0.017633739 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 11 10 13 12 ITU= 0 0 0 1 0 0 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99200. Iteration 1 RMS(Cart)= 0.07280120 RMS(Int)= 0.02018661 Iteration 2 RMS(Cart)= 0.01739488 RMS(Int)= 0.00054163 Iteration 3 RMS(Cart)= 0.00065945 RMS(Int)= 0.00005218 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00005218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06041 0.00559 0.00809 0.00000 0.00809 2.06851 R2 2.81485 -0.01256 -0.04031 0.00000 -0.04031 2.77454 R3 2.41381 0.09596 0.10977 0.00000 0.10977 2.52358 R4 2.07587 -0.00223 -0.00739 0.00000 -0.00739 2.06848 R5 2.53394 -0.00788 -0.01065 0.00000 -0.01065 2.52329 R6 2.04304 -0.00038 -0.00146 0.00000 -0.00146 2.04157 R7 2.04420 0.00006 -0.00193 0.00000 -0.00193 2.04228 R8 2.03588 0.00597 0.00644 0.00000 0.00644 2.04232 R9 2.03200 0.00623 0.00960 0.00000 0.00960 2.04160 A1 2.01192 -0.00643 -0.01662 0.00000 -0.01662 1.99530 A2 2.07735 0.00668 0.02403 0.00000 0.02404 2.10138 A3 2.19200 -0.00009 -0.00551 0.00000 -0.00550 2.18650 A4 1.98798 0.00066 0.00725 0.00000 0.00728 1.99526 A5 2.20135 -0.00312 -0.01482 0.00000 -0.01479 2.18655 A6 2.08391 0.00324 0.01744 0.00000 0.01747 2.10137 A7 2.12780 0.00348 0.01955 0.00000 0.01972 2.14752 A8 2.13312 0.00420 0.02761 0.00000 0.02778 2.16090 A9 1.95876 -0.00100 0.01583 0.00000 0.01600 1.97476 A10 2.15866 0.00206 0.00238 0.00000 0.00239 2.16106 A11 2.15415 0.00163 -0.00644 0.00000 -0.00643 2.14772 A12 1.96593 -0.00319 0.00847 0.00000 0.00848 1.97441 D1 -0.28412 0.00481 0.22627 0.00000 0.22627 -0.05785 D2 3.01064 -0.00155 0.07198 0.00000 0.07198 3.08262 D3 2.92505 0.00172 0.15585 0.00000 0.15585 3.08091 D4 -0.06338 -0.00464 0.00157 0.00000 0.00156 -0.06181 D5 3.12603 -0.00186 0.01387 0.00000 0.01387 3.13990 D6 -0.12429 0.00412 0.12347 0.00000 0.12347 -0.00081 D7 -0.08545 0.00087 0.08676 0.00000 0.08676 0.00131 D8 2.94742 0.00684 0.19637 0.00000 0.19636 -3.13940 D9 2.83497 0.01396 0.30034 0.00000 0.30034 3.13531 D10 0.09800 -0.00623 -0.10367 0.00000 -0.10367 -0.00567 D11 -0.14583 0.00753 0.13836 0.00000 0.13836 -0.00747 D12 -2.88281 -0.01266 -0.26565 0.00000 -0.26565 3.13473 Item Value Threshold Converged? Maximum Force 0.095955 0.000450 NO RMS Force 0.017634 0.000300 NO Maximum Displacement 0.249727 0.001800 NO RMS Displacement 0.078821 0.001200 NO Predicted change in Energy=-3.221329D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000421 0.937381 -0.030082 2 1 0 -0.502869 1.908877 0.002452 3 6 0 -0.909145 -0.212595 -0.107078 4 1 0 -1.971160 0.048993 -0.064256 5 6 0 -0.531547 -1.488247 -0.221375 6 6 0 1.333475 0.865436 0.003737 7 1 0 1.886675 -0.062589 -0.023794 8 1 0 1.969346 1.736875 0.062585 9 1 0 -1.233265 -2.308274 -0.269461 10 1 0 0.499494 -1.807757 -0.274626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094606 0.000000 3 C 1.468225 2.162799 0.000000 4 H 2.162761 2.370548 1.094595 0.000000 5 C 2.490634 3.404610 1.335265 2.111937 0.000000 6 C 1.335422 2.112091 2.490737 3.404675 3.011446 7 H 2.134932 3.097949 2.801080 3.859661 2.814132 8 H 2.127074 2.478921 3.480650 4.288662 4.091028 9 H 3.480455 4.288564 2.126804 2.478569 1.080354 10 H 2.800833 3.859388 2.134685 3.097727 1.080726 6 7 8 9 10 6 C 0.000000 7 H 1.080749 0.000000 8 H 1.080371 1.803432 0.000000 9 H 4.090871 3.851946 5.170126 0.000000 10 H 2.814067 2.243391 3.852089 1.803607 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.733958 0.579166 0.012285 2 1 0 -1.184207 1.576241 0.048072 3 6 0 0.734074 0.579071 -0.011497 4 1 0 1.184393 1.576076 -0.047998 5 6 0 1.505657 -0.510501 0.009146 6 6 0 -1.505732 -0.510442 -0.009450 7 1 0 -1.120738 -1.519623 -0.046220 8 1 0 -2.585155 -0.468444 0.007371 9 1 0 2.584922 -0.468614 -0.015309 10 1 0 1.120538 -1.519404 0.051174 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7040193 5.8639208 4.5709236 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 70.7013679633 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_diene_OPT_PM6_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000000 -0.000078 Ang= -0.01 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.000460 0.000073 0.008329 Ang= 0.96 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) = 0.469089042320E-01 A.U. after 8 cycles NFock= 7 Conv=0.44D-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 0.000230875 0.000070989 -0.000115495 2 1 0.000023455 0.000000131 -0.000045166 3 6 -0.000048548 -0.000030228 0.000044622 4 1 -0.000004497 -0.000020307 0.000140847 5 6 0.000001403 -0.000038565 0.000054161 6 6 -0.000141697 0.000014035 0.000008937 7 1 -0.000028590 0.000002346 0.000031213 8 1 -0.000030843 0.000003686 -0.000006788 9 1 -0.000003457 0.000010383 -0.000184627 10 1 0.000001900 -0.000012471 0.000072297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000230875 RMS 0.000074606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000201009 RMS 0.000062986 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 Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 11 10 13 12 14 ITU= 0 0 0 0 1 0 0 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00372 0.00034 0.01929 0.02159 0.02421 Eigenvalues --- 0.03053 0.04465 0.15696 0.15980 0.16000 Eigenvalues --- 0.16001 0.16025 0.16517 0.21997 0.22026 Eigenvalues --- 0.34266 0.34359 0.35696 0.35907 0.35946 Eigenvalues --- 0.35948 0.36551 0.57717 0.69983 RFO step: Lambda=-3.73396107D-03 EMin=-3.72076758D-03 I= 1 Eig= -3.72D-03 Dot1= 1.33D-04 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.33D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -4.24D-05. Quartic linear search produced a step of -0.00008. Iteration 1 RMS(Cart)= 0.09877310 RMS(Int)= 0.01740942 Iteration 2 RMS(Cart)= 0.01771194 RMS(Int)= 0.00051975 Iteration 3 RMS(Cart)= 0.00050042 RMS(Int)= 0.00022454 Iteration 4 RMS(Cart)= 0.00000036 RMS(Int)= 0.00022454 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06851 -0.00001 0.00000 -0.00045 -0.00045 2.06805 R2 2.77454 0.00010 0.00000 -0.01336 -0.01336 2.76118 R3 2.52358 -0.00020 0.00000 0.01835 0.01835 2.54193 R4 2.06848 0.00001 0.00000 -0.00311 -0.00311 2.06537 R5 2.52329 0.00004 0.00000 0.00033 0.00033 2.52361 R6 2.04157 0.00000 0.00000 -0.00040 -0.00040 2.04117 R7 2.04228 0.00000 0.00000 -0.00089 -0.00089 2.04138 R8 2.04232 -0.00002 0.00000 -0.00281 -0.00281 2.03951 R9 2.04160 -0.00002 0.00000 -0.00015 -0.00015 2.04146 A1 1.99530 0.00001 0.00000 0.00426 0.00402 1.99932 A2 2.10138 -0.00003 0.00000 0.00072 0.00048 2.10187 A3 2.18650 0.00001 0.00000 -0.00489 -0.00513 2.18137 A4 1.99526 0.00000 0.00000 0.00513 0.00506 2.00032 A5 2.18655 0.00002 0.00000 -0.00954 -0.00961 2.17695 A6 2.10137 -0.00002 0.00000 0.00439 0.00433 2.10570 A7 2.14752 0.00000 0.00000 0.00119 0.00056 2.14808 A8 2.16090 0.00001 0.00000 0.00316 0.00254 2.16344 A9 1.97476 -0.00001 0.00000 -0.00438 -0.00501 1.96975 A10 2.16106 -0.00001 0.00000 -0.00718 -0.00749 2.15356 A11 2.14772 -0.00002 0.00000 -0.01581 -0.01613 2.13159 A12 1.97441 0.00003 0.00000 0.02302 0.02270 1.99711 D1 -0.05785 -0.00004 0.00000 -0.19346 -0.19348 -0.25132 D2 3.08262 -0.00008 0.00000 -0.21455 -0.21456 2.86806 D3 3.08091 -0.00004 0.00000 -0.15279 -0.15278 2.92813 D4 -0.06181 -0.00007 0.00000 -0.17388 -0.17387 -0.23568 D5 3.13990 -0.00003 0.00000 0.04179 0.04176 -3.10152 D6 -0.00081 0.00000 0.00000 -0.00779 -0.00780 -0.00861 D7 0.00131 -0.00003 0.00000 -0.00118 -0.00117 0.00014 D8 -3.13940 -0.00001 0.00000 -0.05076 -0.05074 3.09305 D9 3.13531 0.00018 0.00000 0.20580 0.20582 -2.94206 D10 -0.00567 0.00008 0.00000 0.27639 0.27638 0.27070 D11 -0.00747 0.00014 0.00000 0.18352 0.18354 0.17606 D12 3.13473 0.00004 0.00000 0.25411 0.25409 -2.89436 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.331379 0.001800 NO RMS Displacement 0.104450 0.001200 NO Predicted change in Energy=-8.118291D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005025 0.935124 -0.035459 2 1 0 -0.503458 1.906002 -0.116701 3 6 0 -0.907597 -0.213840 -0.049986 4 1 0 -1.960531 0.032475 0.108744 5 6 0 -0.528320 -1.476636 -0.261870 6 6 0 1.336686 0.861139 0.025542 7 1 0 1.878732 -0.071072 0.070017 8 1 0 1.962859 1.740701 -0.010651 9 1 0 -1.227531 -2.279343 -0.444819 10 1 0 0.495608 -1.816452 -0.206714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094367 0.000000 3 C 1.461152 2.159053 0.000000 4 H 2.158604 2.384112 1.092949 0.000000 5 C 2.478243 3.385843 1.335440 2.113291 0.000000 6 C 1.345133 2.120873 2.489597 3.400771 3.004338 7 H 2.138246 3.101373 2.792564 3.840854 2.807073 8 H 2.126532 2.474124 3.472938 4.280804 4.076805 9 H 3.463365 4.260171 2.127100 2.487614 1.080141 10 H 2.801987 3.855243 2.135863 3.090415 1.080253 6 7 8 9 10 6 C 0.000000 7 H 1.079264 0.000000 8 H 1.080293 1.815518 0.000000 9 H 4.081553 3.845827 5.150519 0.000000 10 H 2.816176 2.244095 3.852870 1.800047 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.725900 0.582857 0.032940 2 1 0 -1.167946 1.570686 0.195510 3 6 0 0.732283 0.578046 -0.060040 4 1 0 1.182415 1.563514 -0.204164 5 6 0 1.497611 -0.511486 0.042875 6 6 0 -1.505969 -0.511477 -0.024584 7 1 0 -1.118487 -1.511340 -0.146817 8 1 0 -2.578550 -0.459347 0.093255 9 1 0 2.571652 -0.469498 0.149546 10 1 0 1.122771 -1.521663 -0.034477 --------------------------------------------------------------------- Rotational constants (GHZ): 20.5498404 5.8910212 4.5967372 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 70.7251719289 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_diene_OPT_PM6_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000067 -0.000033 0.000954 Ang= 0.11 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) = 0.492423884806E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 1.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014891578 0.002093715 0.002812324 2 1 0.000319164 -0.000078094 0.001289150 3 6 -0.001694423 -0.002258885 -0.000819947 4 1 -0.001514232 0.000530578 -0.004514883 5 6 -0.001110827 -0.002925783 0.005685087 6 6 -0.012823166 0.002269910 -0.003787668 7 1 0.000643463 0.000529797 0.001694633 8 1 0.000802485 -0.000974109 0.001350559 9 1 -0.000570454 -0.000622349 0.003175892 10 1 0.001056413 0.001435220 -0.006885146 ------------------------------------------------------------------- Cartesian Forces: Max 0.014891578 RMS 0.004327573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011482355 RMS 0.002870902 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 1 2 3 4 5 6 7 8 9 11 10 13 12 15 14 ITU= 0 0 0 0 0 1 0 0 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.97300. Iteration 1 RMS(Cart)= 0.09780717 RMS(Int)= 0.01556194 Iteration 2 RMS(Cart)= 0.01567561 RMS(Int)= 0.00038430 Iteration 3 RMS(Cart)= 0.00040540 RMS(Int)= 0.00000590 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000590 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06805 -0.00031 0.00044 0.00000 0.00044 2.06849 R2 2.76118 0.00542 0.01300 0.00000 0.01300 2.77418 R3 2.54193 -0.01148 -0.01786 0.00000 -0.01786 2.52408 R4 2.06537 0.00092 0.00303 0.00000 0.00303 2.06840 R5 2.52361 0.00151 -0.00032 0.00000 -0.00032 2.52329 R6 2.04117 0.00029 0.00039 0.00000 0.00039 2.04156 R7 2.04138 0.00020 0.00087 0.00000 0.00087 2.04225 R8 2.03951 -0.00006 0.00273 0.00000 0.00273 2.04224 R9 2.04146 -0.00037 0.00014 0.00000 0.00014 2.04160 A1 1.99932 -0.00033 -0.00392 0.00000 -0.00391 1.99542 A2 2.10187 -0.00090 -0.00047 0.00000 -0.00047 2.10140 A3 2.18137 0.00127 0.00499 0.00000 0.00499 2.18637 A4 2.00032 -0.00047 -0.00492 0.00000 -0.00492 1.99540 A5 2.17695 0.00156 0.00935 0.00000 0.00935 2.18629 A6 2.10570 -0.00109 -0.00421 0.00000 -0.00421 2.10149 A7 2.14808 -0.00027 -0.00055 0.00000 -0.00053 2.14755 A8 2.16344 0.00013 -0.00247 0.00000 -0.00245 2.16099 A9 1.96975 0.00031 0.00488 0.00000 0.00489 1.97464 A10 2.15356 0.00032 0.00729 0.00000 0.00730 2.16086 A11 2.13159 0.00123 0.01570 0.00000 0.01570 2.14729 A12 1.99711 -0.00145 -0.02209 0.00000 -0.02208 1.97503 D1 -0.25132 0.00035 0.18825 0.00000 0.18825 -0.06307 D2 2.86806 0.00050 0.20877 0.00000 0.20877 3.07683 D3 2.92813 -0.00069 0.14865 0.00000 0.14865 3.07678 D4 -0.23568 -0.00054 0.16917 0.00000 0.16917 -0.06651 D5 -3.10152 -0.00201 -0.04064 0.00000 -0.04064 3.14103 D6 -0.00861 0.00055 0.00759 0.00000 0.00759 -0.00102 D7 0.00014 -0.00090 0.00114 0.00000 0.00114 0.00128 D8 3.09305 0.00166 0.04937 0.00000 0.04937 -3.14077 D9 -2.94206 -0.00288 -0.20026 0.00000 -0.20026 3.14087 D10 0.27070 -0.00609 -0.26892 0.00000 -0.26892 0.00179 D11 0.17606 -0.00272 -0.17858 0.00000 -0.17858 -0.00252 D12 -2.89436 -0.00593 -0.24723 0.00000 -0.24723 3.14159 Item Value Threshold Converged? Maximum Force 0.011482 0.000450 NO RMS Force 0.002871 0.000300 NO Maximum Displacement 0.322351 0.001800 NO RMS Displacement 0.101640 0.001200 NO Predicted change in Energy=-2.004545D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000263 0.937333 -0.030264 2 1 0 -0.502837 1.909019 -0.000851 3 6 0 -0.909222 -0.212574 -0.105597 4 1 0 -1.971148 0.048666 -0.059701 5 6 0 -0.531432 -1.487942 -0.222464 6 6 0 1.333547 0.865173 0.004356 7 1 0 1.886376 -0.063083 -0.021182 8 1 0 1.969222 1.736918 0.060687 9 1 0 -1.233051 -2.307822 -0.274238 10 1 0 0.499708 -1.807588 -0.272643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094600 0.000000 3 C 1.468034 2.162702 0.000000 4 H 2.162650 2.370721 1.094550 0.000000 5 C 2.490301 3.404302 1.335270 2.111975 0.000000 6 C 1.335684 2.112332 2.490711 3.404673 3.011103 7 H 2.135027 3.098054 2.800865 3.859335 2.813634 8 H 2.127066 2.478806 3.480461 4.288497 4.090620 9 H 3.480175 4.288322 2.126821 2.478679 1.080349 10 H 2.800497 3.859033 2.134726 3.097766 1.080713 6 7 8 9 10 6 C 0.000000 7 H 1.080709 0.000000 8 H 1.080369 1.803766 0.000000 9 H 4.090591 3.851456 5.169783 0.000000 10 H 2.813480 2.242628 3.851507 1.803521 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.733754 0.579297 0.012840 2 1 0 -1.183971 1.576250 0.052058 3 6 0 0.734056 0.579130 -0.012802 4 1 0 1.184456 1.575939 -0.052219 5 6 0 1.505388 -0.510580 0.010059 6 6 0 -1.505650 -0.510526 -0.009856 7 1 0 -1.120469 -1.519506 -0.048930 8 1 0 -2.585012 -0.468197 0.009658 9 1 0 2.584730 -0.468902 -0.010850 10 1 0 1.120027 -1.519508 0.048830 --------------------------------------------------------------------- Rotational constants (GHZ): 20.6990470 5.8652058 4.5715959 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 70.7023997910 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_diene_OPT_PM6_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000001 0.000030 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000069 0.000034 -0.000924 Ang= -0.11 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) = 0.469071076248E-01 A.U. after 7 cycles NFock= 6 Conv=0.97D-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 0.000611386 0.000136604 -0.000039814 2 1 0.000037326 -0.000002373 -0.000009767 3 6 -0.000079579 -0.000119066 0.000016474 4 1 -0.000030243 -0.000011078 0.000011066 5 6 -0.000023565 -0.000084964 0.000214223 6 6 -0.000493450 0.000082686 -0.000082816 7 1 -0.000009792 0.000013198 0.000077332 8 1 -0.000009410 -0.000026532 0.000026500 9 1 -0.000008315 0.000002290 -0.000092219 10 1 0.000005643 0.000009235 -0.000120980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000611386 RMS 0.000159102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000514932 RMS 0.000110392 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 1 2 3 4 5 6 7 8 9 11 10 13 12 15 14 16 ITU= 0 0 0 0 0 0 1 0 0 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00016 0.01875 0.02120 0.02179 0.02650 Eigenvalues --- 0.03240 0.08894 0.15801 0.15999 0.16001 Eigenvalues --- 0.16011 0.16100 0.16613 0.22018 0.22104 Eigenvalues --- 0.34282 0.34383 0.35864 0.35909 0.35951 Eigenvalues --- 0.36011 0.36795 0.58240 0.81321 RFO step: Lambda=-4.98409851D-05 EMin= 1.64019731D-04 Quartic linear search produced a step of -0.00054. Iteration 1 RMS(Cart)= 0.10268397 RMS(Int)= 0.01424749 Iteration 2 RMS(Cart)= 0.02122010 RMS(Int)= 0.00020487 Iteration 3 RMS(Cart)= 0.00024720 RMS(Int)= 0.00003406 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06849 -0.00002 0.00000 -0.00066 -0.00066 2.06783 R2 2.77418 0.00024 0.00000 0.00070 0.00070 2.77489 R3 2.52408 -0.00051 0.00000 -0.00266 -0.00266 2.52142 R4 2.06840 0.00003 0.00000 -0.00016 -0.00016 2.06824 R5 2.52329 0.00006 0.00000 0.00031 0.00031 2.52360 R6 2.04156 0.00001 0.00000 -0.00006 -0.00006 2.04150 R7 2.04225 0.00001 0.00000 0.00001 0.00001 2.04226 R8 2.04224 -0.00002 0.00000 -0.00058 -0.00058 2.04167 R9 2.04160 -0.00003 0.00000 -0.00067 -0.00067 2.04093 A1 1.99542 0.00001 0.00000 0.00196 0.00196 1.99738 A2 2.10140 -0.00005 0.00000 -0.00105 -0.00105 2.10035 A3 2.18637 0.00004 0.00000 -0.00091 -0.00091 2.18545 A4 1.99540 -0.00001 0.00000 0.00054 0.00045 1.99585 A5 2.18629 0.00006 0.00000 -0.00055 -0.00064 2.18565 A6 2.10149 -0.00005 0.00000 0.00004 -0.00005 2.10144 A7 2.14755 0.00000 0.00000 0.00009 0.00003 2.14758 A8 2.16099 0.00000 0.00000 0.00003 -0.00004 2.16095 A9 1.97464 0.00000 0.00000 -0.00016 -0.00023 1.97441 A10 2.16086 0.00000 0.00000 -0.00064 -0.00064 2.16022 A11 2.14729 0.00001 0.00000 -0.00078 -0.00078 2.14651 A12 1.97503 -0.00001 0.00000 0.00143 0.00143 1.97646 D1 -0.06307 -0.00003 0.00000 -0.24881 -0.24881 -0.31188 D2 3.07683 -0.00006 0.00000 -0.22348 -0.22347 2.85336 D3 3.07678 -0.00005 0.00000 -0.25008 -0.25008 2.82670 D4 -0.06651 -0.00009 0.00000 -0.22475 -0.22475 -0.29125 D5 3.14103 -0.00008 0.00000 0.00878 0.00878 -3.13338 D6 -0.00102 0.00001 0.00000 0.01003 0.01003 0.00901 D7 0.00128 -0.00005 0.00000 0.01012 0.01012 0.01140 D8 -3.14077 0.00004 0.00000 0.01138 0.01138 -3.12940 D9 3.14087 0.00010 0.00000 -0.02430 -0.02430 3.11656 D10 0.00179 -0.00009 0.00000 -0.00160 -0.00160 0.00019 D11 -0.00252 0.00006 0.00000 0.00246 0.00246 -0.00006 D12 3.14159 -0.00012 0.00000 0.02517 0.02516 -3.11643 Item Value Threshold Converged? Maximum Force 0.000515 0.000450 NO RMS Force 0.000110 0.000300 YES Maximum Displacement 0.342337 0.001800 NO RMS Displacement 0.121983 0.001200 NO Predicted change in Energy=-3.021090D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005016 0.935999 -0.072876 2 1 0 -0.491709 1.905150 -0.179593 3 6 0 -0.904559 -0.216764 -0.078136 4 1 0 -1.951264 0.033318 0.121175 5 6 0 -0.538644 -1.485847 -0.275402 6 6 0 1.331759 0.868713 0.051699 7 1 0 1.879292 -0.057163 0.152850 8 1 0 1.966452 1.742492 0.061848 9 1 0 -1.235730 -2.310768 -0.249663 10 1 0 0.480812 -1.797030 -0.453800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094248 0.000000 3 C 1.468406 2.164084 0.000000 4 H 2.163220 2.392597 1.094466 0.000000 5 C 2.490366 3.392675 1.335433 2.112020 0.000000 6 C 1.334276 2.110149 2.489224 3.388355 3.024791 7 H 2.133127 3.095616 2.797973 3.831755 2.840942 8 H 2.125044 2.475339 3.478647 4.274727 4.100173 9 H 3.480259 4.281640 2.126958 2.478759 1.080317 10 H 2.800167 3.837594 2.134859 3.097703 1.080719 6 7 8 9 10 6 C 0.000000 7 H 1.080403 0.000000 8 H 1.080013 1.804061 0.000000 9 H 4.097795 3.865762 5.174932 0.000000 10 H 2.843559 2.313203 3.873143 1.803363 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732858 0.572766 0.058131 2 1 0 -1.174791 1.557932 0.235676 3 6 0 0.731403 0.574641 -0.052110 4 1 0 1.167760 1.558430 -0.251126 5 6 0 1.512633 -0.504048 0.045314 6 6 0 -1.510826 -0.506372 -0.044429 7 1 0 -1.133716 -1.504903 -0.211751 8 1 0 -2.587329 -0.464568 0.031871 9 1 0 2.586717 -0.465368 -0.063914 10 1 0 1.139252 -1.503442 0.217805 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8483957 5.8149628 4.5745982 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 70.6836986895 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_diene_OPT_PM6_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 -0.000205 -0.000475 Ang= 0.06 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) = 0.468377631706E-01 A.U. after 12 cycles NFock= 11 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 -0.000838082 0.000258521 -0.001555234 2 1 -0.000492276 0.000083672 0.000261497 3 6 0.000321537 -0.001020904 0.002208102 4 1 -0.000193531 0.000342384 -0.000987777 5 6 0.000350564 0.000429265 0.001638012 6 6 0.000738920 -0.000385259 -0.000039357 7 1 0.000133772 -0.000106102 0.000469456 8 1 0.000279974 0.000088010 -0.000071924 9 1 -0.000156567 0.000099194 -0.000879466 10 1 -0.000144311 0.000211218 -0.001043308 ------------------------------------------------------------------- Cartesian Forces: Max 0.002208102 RMS 0.000744899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001449733 RMS 0.000515412 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 13 12 15 14 16 17 DE= -6.93D-05 DEPred=-3.02D-05 R= 2.30D+00 TightC=F SS= 1.41D+00 RLast= 4.76D-01 DXNew= 8.4853D-01 1.4279D+00 Trust test= 2.30D+00 RLast= 4.76D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 0 0 0 1 0 0 0 0 1 1 1 1 0 Eigenvalues --- -0.14380 0.00000 0.01912 0.02018 0.02156 Eigenvalues --- 0.02732 0.03423 0.15384 0.15861 0.15999 Eigenvalues --- 0.16006 0.16115 0.16395 0.20238 0.22032 Eigenvalues --- 0.34017 0.34256 0.34613 0.35910 0.35941 Eigenvalues --- 0.35954 0.36081 0.52572 0.58241 Eigenvalue 2 is 4.43D-07 Eigenvector: D3 D1 D4 D2 D9 1 0.53147 0.52417 0.46514 0.45784 0.10490 D10 D11 D8 D12 D7 1 0.04992 0.03486 -0.02539 -0.02012 -0.01835 Use linear search instead of GDIIS. RFO step: Lambda=-1.43850699D-01 EMin=-1.43799628D-01 I= 1 Eig= -1.44D-01 Dot1= -1.63D-03 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.63D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.78D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.13396362 RMS(Int)= 0.02915349 Iteration 2 RMS(Cart)= 0.03233515 RMS(Int)= 0.00561520 Iteration 3 RMS(Cart)= 0.00134318 RMS(Int)= 0.00544713 Iteration 4 RMS(Cart)= 0.00000372 RMS(Int)= 0.00544713 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00544713 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06783 0.00027 0.00000 0.02558 0.02558 2.09341 R2 2.77489 -0.00016 0.00000 -0.08153 -0.08153 2.69336 R3 2.52142 0.00120 0.00000 0.18418 0.18418 2.70560 R4 2.06824 0.00008 0.00000 -0.00467 -0.00467 2.06357 R5 2.52360 -0.00065 0.00000 -0.04424 -0.04424 2.47936 R6 2.04150 0.00000 0.00000 -0.00140 -0.00140 2.04010 R7 2.04226 -0.00002 0.00000 -0.00448 -0.00448 2.03779 R8 2.04167 0.00020 0.00000 0.01395 0.01395 2.05562 R9 2.04093 0.00024 0.00000 0.02270 0.02270 2.06362 A1 1.99738 -0.00017 0.00000 -0.01895 -0.01910 1.97827 A2 2.10035 0.00062 0.00000 0.09141 0.09120 2.19155 A3 2.18545 -0.00045 0.00000 -0.07255 -0.07272 2.11273 A4 1.99585 0.00001 0.00000 0.00567 -0.00346 1.99239 A5 2.18565 -0.00043 0.00000 -0.07583 -0.08544 2.10022 A6 2.10144 0.00045 0.00000 0.07538 0.06471 2.16615 A7 2.14758 0.00005 0.00000 0.01356 -0.00045 2.14712 A8 2.16095 -0.00010 0.00000 -0.00750 -0.02153 2.13943 A9 1.97441 0.00008 0.00000 0.00038 -0.01421 1.96021 A10 2.16022 0.00000 0.00000 -0.00988 -0.00994 2.15028 A11 2.14651 0.00017 0.00000 -0.00355 -0.00360 2.14291 A12 1.97646 -0.00017 0.00000 0.01342 0.01336 1.98982 D1 -0.31188 0.00044 0.00000 0.10870 0.10455 -0.20733 D2 2.85336 -0.00059 0.00000 -0.14817 -0.14530 2.70806 D3 2.82670 0.00022 0.00000 0.07428 0.07141 2.89811 D4 -0.29125 -0.00081 0.00000 -0.18259 -0.17844 -0.46969 D5 -3.13338 -0.00050 0.00000 -0.06883 -0.06939 3.08041 D6 0.00901 -0.00020 0.00000 -0.04817 -0.04874 -0.03973 D7 0.01140 -0.00026 0.00000 -0.03232 -0.03176 -0.02037 D8 -3.12940 0.00004 0.00000 -0.01167 -0.01110 -3.14050 D9 3.11656 0.00131 0.00000 0.37849 0.37901 -2.78761 D10 0.00019 -0.00037 0.00000 0.04099 0.04490 0.04509 D11 -0.00006 0.00023 0.00000 0.10819 0.10428 0.10422 D12 -3.11643 -0.00145 0.00000 -0.22931 -0.22983 2.93692 Item Value Threshold Converged? Maximum Force 0.001450 0.000450 NO RMS Force 0.000515 0.000300 NO Maximum Displacement 0.348032 0.001800 NO RMS Displacement 0.151425 0.001200 NO Predicted change in Energy=-2.708671D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.067948 0.919516 -0.086253 2 1 0 -0.612431 1.865919 -0.273462 3 6 0 -0.928176 -0.207093 0.062541 4 1 0 -1.983787 0.048545 0.175633 5 6 0 -0.487244 -1.415905 -0.193894 6 6 0 1.351172 0.788278 0.050711 7 1 0 1.842103 -0.152688 0.289146 8 1 0 2.036041 1.632063 -0.056511 9 1 0 -1.141374 -2.247675 -0.407805 10 1 0 0.533070 -1.612860 -0.482004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107785 0.000000 3 C 1.425265 2.123670 0.000000 4 H 2.120758 2.320593 1.091996 0.000000 5 C 2.375202 3.285174 1.312023 2.126218 0.000000 6 C 1.431742 2.263214 2.487234 3.418298 2.880629 7 H 2.222350 3.227389 2.780064 3.832860 2.693493 8 H 2.221571 2.667613 3.490451 4.326712 3.959286 9 H 3.359574 4.149637 2.104912 2.514496 1.079577 10 H 2.632635 3.668455 2.099512 3.086636 1.078351 6 7 8 9 10 6 C 0.000000 7 H 1.087787 0.000000 8 H 1.092023 1.828230 0.000000 9 H 3.954748 3.711583 5.027100 0.000000 10 H 2.592014 2.107212 3.601317 1.792278 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.646558 0.649318 0.090223 2 1 0 -0.989962 1.672455 0.340126 3 6 0 0.757821 0.564803 -0.137717 4 1 0 1.253606 1.532776 -0.236107 5 6 0 1.390228 -0.571431 0.036748 6 6 0 -1.488176 -0.500262 -0.051306 7 1 0 -1.116389 -1.477288 -0.352096 8 1 0 -2.566910 -0.467371 0.115320 9 1 0 2.456873 -0.633341 0.191412 10 1 0 0.882885 -1.481797 0.313655 --------------------------------------------------------------------- Rotational constants (GHZ): 18.8326981 6.3304905 4.8115807 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 70.9604283053 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_diene_OPT_PM6_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999721 0.002690 0.001200 0.023415 Ang= 2.70 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) = 0.670533329422E-01 A.U. after 13 cycles NFock= 12 Conv=0.18D-08 -V/T= 1.0051 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 0.108496442 0.021289908 0.018111689 2 1 0.015936373 -0.004536631 0.000200335 3 6 -0.024960113 0.013376599 -0.005540349 4 1 -0.002988399 -0.004609549 0.007101112 5 6 -0.000256734 -0.036043828 -0.024175992 6 6 -0.085395440 0.021354120 -0.009097699 7 1 -0.006375347 0.006309922 -0.002128268 8 1 -0.009098678 -0.006682250 -0.000001602 9 1 0.000100716 -0.005510356 0.010263797 10 1 0.004541180 -0.004947934 0.005266979 ------------------------------------------------------------------- Cartesian Forces: Max 0.108496442 RMS 0.028211371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.102977554 RMS 0.022474908 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 13 12 15 14 16 18 17 ITU= 0 1 0 0 0 0 0 0 1 0 0 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.96459. Iteration 1 RMS(Cart)= 0.13561683 RMS(Int)= 0.02582599 Iteration 2 RMS(Cart)= 0.02573580 RMS(Int)= 0.00109800 Iteration 3 RMS(Cart)= 0.00120494 RMS(Int)= 0.00018450 Iteration 4 RMS(Cart)= 0.00000056 RMS(Int)= 0.00018450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09341 -0.01174 -0.02468 0.00000 -0.02468 2.06873 R2 2.69336 0.04331 0.07864 0.00000 0.07864 2.77200 R3 2.70560 -0.10298 -0.17766 0.00000 -0.17766 2.52794 R4 2.06357 0.00255 0.00450 0.00000 0.00450 2.06808 R5 2.47936 0.04601 0.04267 0.00000 0.04267 2.52204 R6 2.04010 0.00215 0.00135 0.00000 0.00135 2.04145 R7 2.03779 0.00379 0.00432 0.00000 0.00432 2.04210 R8 2.05562 -0.00880 -0.01346 0.00000 -0.01346 2.04216 R9 2.06362 -0.01087 -0.02189 0.00000 -0.02189 2.04173 A1 1.97827 0.00549 0.01843 0.00000 0.01843 1.99671 A2 2.19155 -0.01880 -0.08797 0.00000 -0.08797 2.10359 A3 2.11273 0.01333 0.07015 0.00000 0.07016 2.18289 A4 1.99239 -0.00430 0.00334 0.00000 0.00368 1.99606 A5 2.10022 0.02097 0.08241 0.00000 0.08275 2.18296 A6 2.16615 -0.01465 -0.06241 0.00000 -0.06208 2.10407 A7 2.14712 0.00207 0.00044 0.00000 0.00092 2.14805 A8 2.13943 0.00465 0.02076 0.00000 0.02125 2.16068 A9 1.96021 -0.00274 0.01370 0.00000 0.01419 1.97439 A10 2.15028 -0.00167 0.00959 0.00000 0.00959 2.15987 A11 2.14291 -0.00225 0.00347 0.00000 0.00348 2.14638 A12 1.98982 0.00393 -0.01289 0.00000 -0.01289 1.97693 D1 -0.20733 -0.00464 -0.10085 0.00000 -0.10073 -0.30805 D2 2.70806 0.00237 0.14015 0.00000 0.14007 2.84813 D3 2.89811 -0.00427 -0.06888 0.00000 -0.06880 2.82930 D4 -0.46969 0.00275 0.17212 0.00000 0.17200 -0.29769 D5 3.08041 0.00075 0.06694 0.00000 0.06696 -3.13582 D6 -0.03973 0.00009 0.04701 0.00000 0.04703 0.00731 D7 -0.02037 -0.00032 0.03064 0.00000 0.03062 0.01025 D8 -3.14050 -0.00098 0.01071 0.00000 0.01069 -3.12981 D9 -2.78761 -0.01482 -0.36559 0.00000 -0.36569 3.12988 D10 0.04509 0.00121 -0.04331 0.00000 -0.04340 0.00169 D11 0.10422 -0.00500 -0.10059 0.00000 -0.10050 0.00373 D12 2.93692 0.01103 0.22169 0.00000 0.22179 -3.12447 Item Value Threshold Converged? Maximum Force 0.102978 0.000450 NO RMS Force 0.022475 0.000300 NO Maximum Displacement 0.337649 0.001800 NO RMS Displacement 0.146325 0.001200 NO Predicted change in Energy=-4.876064D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002638 0.935774 -0.074079 2 1 0 -0.495304 1.904377 -0.184938 3 6 0 -0.905605 -0.216107 -0.074202 4 1 0 -1.952917 0.034696 0.120473 5 6 0 -0.536913 -1.483439 -0.271949 6 6 0 1.332543 0.865969 0.052385 7 1 0 1.877639 -0.060976 0.159534 8 1 0 1.969341 1.738779 0.058536 9 1 0 -1.232945 -2.309437 -0.254796 10 1 0 0.482949 -1.791536 -0.452861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094727 0.000000 3 C 1.466879 2.162651 0.000000 4 H 2.161941 2.390318 1.094379 0.000000 5 C 2.486535 3.389188 1.334604 2.112770 0.000000 6 C 1.337727 2.115570 2.489220 3.389676 3.019897 7 H 2.136285 3.100343 2.797345 3.831950 2.835426 8 H 2.128456 2.482172 3.479154 4.276897 4.095512 9 H 3.477171 4.278461 2.126452 2.480755 1.080291 10 H 2.795065 3.832562 2.133879 3.097947 1.080635 6 7 8 9 10 6 C 0.000000 7 H 1.080665 0.000000 8 H 1.080438 1.804917 0.000000 9 H 4.093812 3.860438 5.171157 0.000000 10 H 2.835386 2.305434 3.864454 1.803260 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730314 0.575419 0.059169 2 1 0 -1.169434 1.561920 0.239221 3 6 0 0.732110 0.574707 -0.055064 4 1 0 1.170210 1.558372 -0.250346 5 6 0 1.508651 -0.506103 0.044946 6 6 0 -1.509917 -0.506691 -0.044602 7 1 0 -1.132265 -1.504519 -0.216520 8 1 0 -2.586648 -0.465618 0.034838 9 1 0 2.583725 -0.470913 -0.055090 10 1 0 1.131233 -1.503230 0.221200 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7694261 5.8316130 4.5818317 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 70.6898092961 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_diene_OPT_PM6_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000097 0.000035 0.000629 Ang= 0.07 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999736 -0.002594 -0.001167 -0.022788 Ang= -2.63 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) = 0.468094697162E-01 A.U. after 9 cycles NFock= 8 Conv=0.63D-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 0.003984558 0.000896046 -0.000687863 2 1 0.000151326 -0.000133065 0.000259111 3 6 -0.000363084 -0.000497108 0.001754606 4 1 -0.000248534 0.000150030 -0.000720934 5 6 0.000206995 -0.000796559 0.000778143 6 6 -0.003389006 0.000329285 -0.000420929 7 1 -0.000134386 0.000138082 0.000396368 8 1 -0.000069829 -0.000181686 -0.000103452 9 1 -0.000112656 0.000001174 -0.000472183 10 1 -0.000025382 0.000093800 -0.000782866 ------------------------------------------------------------------- Cartesian Forces: Max 0.003984558 RMS 0.001087455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003599221 RMS 0.000737418 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 Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 13 12 15 14 16 18 17 19 ITU= 0 0 1 0 0 0 0 0 0 1 0 0 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.04151 0.00001 0.01031 0.01994 0.02180 Eigenvalues --- 0.02705 0.03188 0.15453 0.15798 0.15999 Eigenvalues --- 0.16005 0.16199 0.16513 0.19904 0.22055 Eigenvalues --- 0.34232 0.34356 0.35523 0.35917 0.35940 Eigenvalues --- 0.35949 0.36393 0.56617 0.66437 RFO step: Lambda=-4.16470566D-02 EMin=-4.15109286D-02 I= 1 Eig= -4.15D-02 Dot1= -1.43D-03 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.43D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.32D-05. Quartic linear search produced a step of -0.01048. Iteration 1 RMS(Cart)= 0.13656871 RMS(Int)= 0.03164636 Iteration 2 RMS(Cart)= 0.02893188 RMS(Int)= 0.00612605 Iteration 3 RMS(Cart)= 0.00122760 RMS(Int)= 0.00600902 Iteration 4 RMS(Cart)= 0.00000273 RMS(Int)= 0.00600902 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00600902 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06873 -0.00021 -0.00001 -0.01748 -0.01749 2.05124 R2 2.77200 0.00116 0.00003 0.05981 0.05984 2.83183 R3 2.52794 -0.00360 -0.00007 -0.09696 -0.09702 2.43091 R4 2.06808 0.00014 0.00000 0.00079 0.00079 2.06886 R5 2.52204 0.00076 0.00002 0.04961 0.04963 2.57166 R6 2.04145 0.00006 0.00000 0.00194 0.00194 2.04340 R7 2.04210 0.00008 0.00000 0.00486 0.00486 2.04697 R8 2.04216 -0.00015 -0.00001 -0.00651 -0.00651 2.03565 R9 2.04173 -0.00019 -0.00001 -0.01172 -0.01173 2.03001 A1 1.99671 0.00009 0.00001 -0.01179 -0.01264 1.98406 A2 2.10359 -0.00008 -0.00003 -0.05105 -0.05187 2.05171 A3 2.18289 -0.00001 0.00003 0.06255 0.06175 2.24464 A4 1.99606 -0.00010 0.00000 -0.00961 -0.02083 1.97523 A5 2.18296 0.00013 0.00003 0.06215 0.05160 2.23456 A6 2.10407 -0.00003 -0.00003 -0.04901 -0.05940 2.04467 A7 2.14805 0.00003 0.00000 -0.00632 -0.02237 2.12567 A8 2.16068 -0.00004 0.00000 0.01540 -0.00061 2.16006 A9 1.97439 0.00002 0.00000 -0.00540 -0.02224 1.95215 A10 2.15987 -0.00006 0.00000 0.00908 0.00819 2.16806 A11 2.14638 0.00007 0.00000 0.00167 0.00078 2.14716 A12 1.97693 -0.00001 0.00000 -0.01085 -0.01176 1.96518 D1 -0.30805 0.00026 -0.00004 0.13031 0.13182 -0.17623 D2 2.84813 -0.00048 0.00005 -0.14762 -0.14821 2.69992 D3 2.82930 0.00008 -0.00003 0.05257 0.05318 2.88249 D4 -0.29769 -0.00066 0.00007 -0.22537 -0.22685 -0.52455 D5 -3.13582 -0.00045 0.00003 -0.11831 -0.11779 3.02957 D6 0.00731 -0.00019 0.00002 -0.03360 -0.03315 -0.02584 D7 0.01025 -0.00026 0.00001 -0.03623 -0.03665 -0.02640 D8 -3.12981 0.00000 0.00000 0.04848 0.04799 -3.08182 D9 3.12988 0.00080 -0.00014 0.31253 0.30803 -2.84527 D10 0.00169 -0.00027 -0.00002 -0.05037 -0.05041 -0.04872 D11 0.00373 0.00002 -0.00004 0.01814 0.01813 0.02185 D12 -3.12447 -0.00106 0.00008 -0.34476 -0.34032 2.81840 Item Value Threshold Converged? Maximum Force 0.003599 0.000450 NO RMS Force 0.000737 0.000300 NO Maximum Displacement 0.306524 0.001800 NO RMS Displacement 0.152731 0.001200 NO Predicted change in Energy=-8.527261D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074748 0.910497 -0.081082 2 1 0 -0.439180 1.852665 -0.243701 3 6 0 -0.847434 -0.263641 0.047790 4 1 0 -1.900448 0.023096 0.134502 5 6 0 -0.579500 -1.572538 -0.210969 6 6 0 1.353067 0.946251 0.058226 7 1 0 1.957796 0.094627 0.321739 8 1 0 1.923427 1.854525 -0.002633 9 1 0 -1.368399 -2.299472 -0.346818 10 1 0 0.367348 -1.927911 -0.598951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085471 0.000000 3 C 1.498542 2.174946 0.000000 4 H 2.176088 2.371849 1.094795 0.000000 5 C 2.571065 3.428233 1.360866 2.100072 0.000000 6 C 1.286384 2.030984 2.511205 3.382809 3.186154 7 H 2.091359 3.025875 2.841253 3.863447 3.082384 8 H 2.077247 2.374874 3.488100 4.242047 4.248860 9 H 3.529475 4.256093 2.138159 2.430857 1.081318 10 H 2.900063 3.881938 2.159574 3.080143 1.083208 6 7 8 9 10 6 C 0.000000 7 H 1.077219 0.000000 8 H 1.074233 1.789872 0.000000 9 H 4.255015 4.152379 5.311335 0.000000 10 H 3.108750 2.732737 4.133255 1.792888 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.761607 0.510854 0.092663 2 1 0 -1.185365 1.481964 0.328507 3 6 0 0.719794 0.539054 -0.131580 4 1 0 1.126248 1.553444 -0.197802 5 6 0 1.610639 -0.478058 0.022804 6 6 0 -1.574893 -0.476923 -0.040179 7 1 0 -1.284502 -1.460713 -0.369162 8 1 0 -2.636564 -0.383288 0.094223 9 1 0 2.674075 -0.297387 0.098379 10 1 0 1.342508 -1.463586 0.383609 --------------------------------------------------------------------- Rotational constants (GHZ): 22.9076166 5.3061498 4.3666588 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 70.3057992300 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_diene_OPT_PM6_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.001496 -0.002581 -0.006310 Ang= -0.80 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) = 0.587290611636E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-08 -V/T= 1.0045 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 -0.078094226 -0.018997205 0.004254952 2 1 -0.010194663 0.003920213 -0.004951528 3 6 0.011283689 -0.016620419 -0.023901249 4 1 0.001549975 0.001561202 0.009940635 5 6 -0.003085668 0.037753191 -0.015233191 6 6 0.066305017 -0.006651787 0.013428868 7 1 0.004041396 -0.004082040 -0.001687110 8 1 0.005294334 0.004062797 -0.002272248 9 1 0.001263856 -0.001284573 0.009642954 10 1 0.001636289 0.000338620 0.010777916 ------------------------------------------------------------------- Cartesian Forces: Max 0.078094226 RMS 0.021823956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.076006583 RMS 0.016419457 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 13 12 15 14 16 18 17 20 19 ITU= 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.94702. Iteration 1 RMS(Cart)= 0.12624959 RMS(Int)= 0.02564663 Iteration 2 RMS(Cart)= 0.02576838 RMS(Int)= 0.00085214 Iteration 3 RMS(Cart)= 0.00084085 RMS(Int)= 0.00029826 Iteration 4 RMS(Cart)= 0.00000061 RMS(Int)= 0.00029826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05124 0.00897 0.01657 0.00000 0.01657 2.06781 R2 2.83183 -0.02558 -0.05667 0.00000 -0.05667 2.77517 R3 2.43091 0.07601 0.09188 0.00000 0.09188 2.52280 R4 2.06886 -0.00029 -0.00075 0.00000 -0.00075 2.06812 R5 2.57166 -0.03642 -0.04700 0.00000 -0.04700 2.52467 R6 2.04340 -0.00127 -0.00184 0.00000 -0.00184 2.04156 R7 2.04697 -0.00254 -0.00461 0.00000 -0.00461 2.04236 R8 2.03565 0.00508 0.00617 0.00000 0.00617 2.04182 R9 2.03001 0.00637 0.01110 0.00000 0.01110 2.04111 A1 1.98406 -0.00182 0.01197 0.00000 0.01202 1.99608 A2 2.05171 0.01275 0.04912 0.00000 0.04917 2.10088 A3 2.24464 -0.01078 -0.05848 0.00000 -0.05844 2.18620 A4 1.97523 0.00385 0.01973 0.00000 0.02026 1.99549 A5 2.23456 -0.01139 -0.04886 0.00000 -0.04833 2.18623 A6 2.04467 0.00902 0.05625 0.00000 0.05678 2.10146 A7 2.12567 0.00251 0.02119 0.00000 0.02200 2.14768 A8 2.16006 0.00016 0.00058 0.00000 0.00140 2.16146 A9 1.95215 0.00183 0.02107 0.00000 0.02188 1.97403 A10 2.16806 0.00018 -0.00775 0.00000 -0.00771 2.16035 A11 2.14716 0.00207 -0.00074 0.00000 -0.00069 2.14647 A12 1.96518 -0.00194 0.01113 0.00000 0.01118 1.97635 D1 -0.17623 -0.00586 -0.12484 0.00000 -0.12495 -0.30118 D2 2.69992 0.00257 0.14036 0.00000 0.14042 2.84034 D3 2.88249 -0.00290 -0.05036 0.00000 -0.05042 2.83206 D4 -0.52455 0.00553 0.21484 0.00000 0.21494 -0.30961 D5 3.02957 0.00379 0.11155 0.00000 0.11153 3.14110 D6 -0.02584 -0.00079 0.03139 0.00000 0.03137 0.00553 D7 -0.02640 0.00137 0.03471 0.00000 0.03473 0.00833 D8 -3.08182 -0.00321 -0.04545 0.00000 -0.04543 -3.12724 D9 -2.84527 -0.01215 -0.29172 0.00000 -0.29163 -3.13690 D10 -0.04872 0.00482 0.04774 0.00000 0.04782 -0.00091 D11 0.02185 -0.00426 -0.01717 0.00000 -0.01724 0.00461 D12 2.81840 0.01271 0.32229 0.00000 0.32221 3.14060 Item Value Threshold Converged? Maximum Force 0.076007 0.000450 NO RMS Force 0.016419 0.000300 NO Maximum Displacement 0.291349 0.001800 NO RMS Displacement 0.144389 0.001200 NO Predicted change in Energy=-1.925701D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006202 0.934899 -0.074765 2 1 0 -0.492775 1.902086 -0.188455 3 6 0 -0.902695 -0.218575 -0.066978 4 1 0 -1.950423 0.034158 0.123034 5 6 0 -0.539208 -1.488324 -0.268219 6 6 0 1.333647 0.870974 0.051911 7 1 0 1.882291 -0.052636 0.167564 8 1 0 1.966948 1.745939 0.053955 9 1 0 -1.240072 -2.310424 -0.258830 10 1 0 0.477511 -1.799997 -0.461115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094237 0.000000 3 C 1.468556 2.163330 0.000000 4 H 2.163063 2.389753 1.094401 0.000000 5 C 2.491367 3.391666 1.335995 2.112477 0.000000 6 C 1.335007 2.111110 2.490478 3.389755 3.029251 7 H 2.133930 3.096551 2.799767 3.833955 2.848643 8 H 2.125765 2.476566 3.479768 4.275600 4.104275 9 H 3.481264 4.278860 2.127548 2.479412 1.080345 10 H 2.801974 3.836824 2.135699 3.098422 1.080771 6 7 8 9 10 6 C 0.000000 7 H 1.080482 0.000000 8 H 1.080109 1.804147 0.000000 9 H 4.103887 3.876670 5.180433 0.000000 10 H 2.851361 2.328501 3.880384 1.803204 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732363 0.571998 0.061180 2 1 0 -1.171045 1.557561 0.244420 3 6 0 0.731252 0.573138 -0.059173 4 1 0 1.167422 1.558942 -0.248011 5 6 0 1.514457 -0.504294 0.043852 6 6 0 -1.513503 -0.505445 -0.044566 7 1 0 -1.139773 -1.503010 -0.225211 8 1 0 -2.589594 -0.461937 0.037717 9 1 0 2.590150 -0.461661 -0.046781 10 1 0 1.143777 -1.502277 0.230109 --------------------------------------------------------------------- Rotational constants (GHZ): 20.8729882 5.8001789 4.5687227 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 70.6642813067 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_diene_OPT_PM6_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000129 -0.000121 -0.000472 Ang= -0.06 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.001362 0.002458 0.005841 Ang= 0.74 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) = 0.467718623760E-01 A.U. after 9 cycles NFock= 8 Conv=0.39D-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 0.000074093 -0.000056466 -0.000361132 2 1 -0.000355499 0.000090517 0.000004190 3 6 0.000486225 -0.001466611 0.000475426 4 1 -0.000074914 0.000197031 -0.000158721 5 6 -0.000037089 0.001356698 -0.000110955 6 6 -0.000264369 -0.000365755 0.000174309 7 1 0.000042742 -0.000069858 0.000258448 8 1 0.000208396 0.000025047 -0.000206509 9 1 -0.000013667 0.000064203 0.000084188 10 1 -0.000065919 0.000225194 -0.000159245 ------------------------------------------------------------------- Cartesian Forces: Max 0.001466611 RMS 0.000420202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001568197 RMS 0.000392814 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 Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 12 15 14 16 18 17 20 19 21 ITU= 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 1 1 1 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00084 0.01115 0.01958 0.01993 0.02232 Eigenvalues --- 0.02868 0.03259 0.14022 0.15727 0.15990 Eigenvalues --- 0.16008 0.16105 0.16462 0.21250 0.21950 Eigenvalues --- 0.34131 0.34369 0.35807 0.35919 0.35937 Eigenvalues --- 0.35974 0.38405 0.45519 0.68464 RFO step: Lambda=-1.02702194D-03 EMin=-8.40384893D-04 Quartic linear search produced a step of -0.00353. Iteration 1 RMS(Cart)= 0.10696799 RMS(Int)= 0.10417590 Iteration 2 RMS(Cart)= 0.10869282 RMS(Int)= 0.03471672 Iteration 3 RMS(Cart)= 0.05532380 RMS(Int)= 0.00120493 Iteration 4 RMS(Cart)= 0.00167007 RMS(Int)= 0.00018863 Iteration 5 RMS(Cart)= 0.00000109 RMS(Int)= 0.00018863 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018863 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06781 0.00024 0.00000 0.00066 0.00066 2.06847 R2 2.77517 -0.00048 -0.00001 0.00117 0.00116 2.77633 R3 2.52280 0.00003 0.00002 -0.01547 -0.01545 2.50735 R4 2.06812 0.00009 0.00000 0.00202 0.00202 2.07014 R5 2.52467 -0.00157 -0.00001 -0.01077 -0.01078 2.51389 R6 2.04156 -0.00004 0.00000 -0.00028 -0.00028 2.04128 R7 2.04236 -0.00010 0.00000 -0.00074 -0.00074 2.04162 R8 2.04182 0.00011 0.00000 -0.00133 -0.00133 2.04048 R9 2.04111 0.00014 0.00000 -0.00141 -0.00140 2.03971 A1 1.99608 0.00006 0.00000 0.01170 0.01162 2.00770 A2 2.10088 0.00062 0.00001 -0.00284 -0.00291 2.09797 A3 2.18620 -0.00069 -0.00001 -0.00903 -0.00912 2.17708 A4 1.99549 0.00018 0.00000 0.00421 0.00411 1.99961 A5 2.18623 -0.00070 -0.00001 -0.00373 -0.00384 2.18239 A6 2.10146 0.00052 0.00001 -0.00049 -0.00058 2.10087 A7 2.14768 0.00003 0.00000 0.00238 0.00178 2.14946 A8 2.16146 -0.00021 0.00000 -0.00417 -0.00478 2.15668 A9 1.97403 0.00017 0.00000 0.00208 0.00148 1.97551 A10 2.16035 -0.00007 0.00000 -0.00256 -0.00257 2.15778 A11 2.14647 0.00017 0.00000 0.00122 0.00122 2.14769 A12 1.97635 -0.00010 0.00000 0.00134 0.00134 1.97770 D1 -0.30118 -0.00006 -0.00002 -0.47244 -0.47240 -0.77358 D2 2.84034 -0.00031 0.00003 -0.49930 -0.49924 2.34110 D3 2.83206 -0.00009 -0.00001 -0.49571 -0.49575 2.33631 D4 -0.30961 -0.00034 0.00004 -0.52257 -0.52259 -0.83220 D5 3.14110 -0.00023 0.00002 -0.03750 -0.03744 3.10367 D6 0.00553 -0.00021 0.00001 -0.03716 -0.03711 -0.03158 D7 0.00833 -0.00019 0.00001 -0.01299 -0.01302 -0.00469 D8 -3.12724 -0.00017 -0.00001 -0.01264 -0.01269 -3.13994 D9 -3.13690 0.00007 -0.00006 -0.02331 -0.02337 3.12292 D10 -0.00091 -0.00003 0.00001 0.04597 0.04595 0.04504 D11 0.00461 -0.00019 0.00000 -0.05168 -0.05166 -0.04705 D12 3.14060 -0.00029 0.00006 0.01760 0.01766 -3.12492 Item Value Threshold Converged? Maximum Force 0.001568 0.000450 NO RMS Force 0.000393 0.000300 NO Maximum Displacement 0.754613 0.001800 NO RMS Displacement 0.265694 0.001200 NO Predicted change in Energy=-8.629990D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037293 0.905653 -0.155837 2 1 0 -0.439777 1.813775 -0.537728 3 6 0 -0.860034 -0.245997 0.008376 4 1 0 -1.823261 -0.010180 0.473820 5 6 0 -0.589451 -1.487431 -0.385710 6 6 0 1.327251 0.909352 0.154772 7 1 0 1.845598 0.056477 0.566888 8 1 0 1.961785 1.772668 0.024074 9 1 0 -1.265837 -2.315942 -0.234390 10 1 0 0.347859 -1.780276 -0.836162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094588 0.000000 3 C 1.469169 2.171982 0.000000 4 H 2.167227 2.502812 1.095469 0.000000 5 C 2.484452 3.308092 1.330293 2.107925 0.000000 6 C 1.326833 2.102363 2.477999 3.297431 3.116158 7 H 2.124476 3.087267 2.779186 3.670644 3.036537 8 H 2.118432 2.466741 3.469571 4.208015 4.159925 9 H 3.476059 4.222434 2.123272 2.475645 1.080197 10 H 2.788101 3.691427 2.127502 3.092419 1.080378 6 7 8 9 10 6 C 0.000000 7 H 1.079777 0.000000 8 H 1.079366 1.803735 0.000000 9 H 4.156690 3.993926 5.215465 0.000000 10 H 3.029069 2.754166 3.996020 1.803630 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719608 0.529810 0.158331 2 1 0 -1.093241 1.450742 0.617031 3 6 0 0.715144 0.530484 -0.157806 4 1 0 1.077264 1.450676 -0.629152 5 6 0 1.557260 -0.463291 0.112255 6 6 0 -1.551319 -0.469928 -0.104855 7 1 0 -1.249405 -1.388057 -0.586318 8 1 0 -2.602523 -0.440751 0.138350 9 1 0 2.605007 -0.437313 -0.149233 10 1 0 1.254037 -1.397744 0.561777 --------------------------------------------------------------------- Rotational constants (GHZ): 22.0994654 5.4992177 4.5928840 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 70.5955512111 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_diene_OPT_PM6_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.000059 -0.003959 -0.000661 Ang= -0.46 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) = 0.467727440009E-01 A.U. after 14 cycles NFock= 13 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 -0.007488183 0.001860321 -0.001395823 2 1 -0.001993598 -0.000913958 -0.001222119 3 6 -0.004069864 0.003102807 0.000299053 4 1 0.000391005 0.001375744 0.000251050 5 6 0.004249738 -0.004109580 0.003210258 6 6 0.008264174 -0.001308165 0.002046161 7 1 0.000777020 -0.000893857 -0.000164762 8 1 0.000826058 0.000590207 0.000494844 9 1 -0.000803286 0.000097538 -0.001716561 10 1 -0.000153065 0.000198943 -0.001802101 ------------------------------------------------------------------- Cartesian Forces: Max 0.008264174 RMS 0.002740081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010144812 RMS 0.002224969 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 12 15 14 16 18 17 20 19 22 21 DE= 8.82D-07 DEPred=-8.63D-04 R=-1.02D-03 Trust test=-1.02D-03 RLast= 1.00D+00 DXMaxT set to 4.24D-01 ITU= -1 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 1 1 1 ITU= 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.45662. Iteration 1 RMS(Cart)= 0.10768947 RMS(Int)= 0.01113776 Iteration 2 RMS(Cart)= 0.01644056 RMS(Int)= 0.00013312 Iteration 3 RMS(Cart)= 0.00020809 RMS(Int)= 0.00004687 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06847 0.00054 -0.00030 0.00000 -0.00030 2.06817 R2 2.77633 -0.00026 -0.00053 0.00000 -0.00053 2.77580 R3 2.50735 0.01014 0.00705 0.00000 0.00705 2.51440 R4 2.07014 0.00006 -0.00092 0.00000 -0.00092 2.06921 R5 2.51389 0.00432 0.00492 0.00000 0.00492 2.51881 R6 2.04128 0.00019 0.00013 0.00000 0.00013 2.04140 R7 2.04162 0.00056 0.00034 0.00000 0.00034 2.04196 R8 2.04048 0.00102 0.00061 0.00000 0.00061 2.04109 R9 2.03971 0.00090 0.00064 0.00000 0.00064 2.04035 A1 2.00770 -0.00157 -0.00531 0.00000 -0.00529 2.00241 A2 2.09797 0.00310 0.00133 0.00000 0.00135 2.09932 A3 2.17708 -0.00152 0.00416 0.00000 0.00418 2.18126 A4 1.99961 -0.00029 -0.00188 0.00000 -0.00185 1.99775 A5 2.18239 -0.00242 0.00175 0.00000 0.00178 2.18417 A6 2.10087 0.00271 0.00027 0.00000 0.00029 2.10117 A7 2.14946 0.00029 -0.00081 0.00000 -0.00066 2.14880 A8 2.15668 -0.00007 0.00218 0.00000 0.00234 2.15901 A9 1.97551 -0.00008 -0.00067 0.00000 -0.00052 1.97499 A10 2.15778 -0.00010 0.00117 0.00000 0.00117 2.15895 A11 2.14769 0.00058 -0.00056 0.00000 -0.00056 2.14713 A12 1.97770 -0.00047 -0.00061 0.00000 -0.00061 1.97708 D1 -0.77358 -0.00025 0.21571 0.00000 0.21570 -0.55788 D2 2.34110 -0.00012 0.22797 0.00000 0.22796 2.56906 D3 2.33631 0.00028 0.22637 0.00000 0.22638 2.56269 D4 -0.83220 0.00041 0.23863 0.00000 0.23864 -0.59355 D5 3.10367 0.00075 0.01709 0.00000 0.01708 3.12075 D6 -0.03158 0.00062 0.01694 0.00000 0.01693 -0.01465 D7 -0.00469 0.00028 0.00595 0.00000 0.00596 0.00127 D8 -3.13994 0.00015 0.00580 0.00000 0.00581 -3.13413 D9 3.12292 0.00157 0.01067 0.00000 0.01067 3.13359 D10 0.04504 -0.00151 -0.02098 0.00000 -0.02098 0.02407 D11 -0.04705 0.00165 0.02359 0.00000 0.02358 -0.02346 D12 -3.12492 -0.00143 -0.00806 0.00000 -0.00807 -3.13299 Item Value Threshold Converged? Maximum Force 0.010145 0.000450 NO RMS Force 0.002225 0.000300 NO Maximum Displacement 0.336519 0.001800 NO RMS Displacement 0.122279 0.001200 NO Predicted change in Energy=-1.830002D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019605 0.923022 -0.119732 2 1 0 -0.468769 1.866633 -0.382147 3 6 0 -0.884166 -0.231016 -0.024699 4 1 0 -1.895220 0.011892 0.318445 5 6 0 -0.560346 -1.486609 -0.333309 6 6 0 1.329956 0.886467 0.108409 7 1 0 1.864667 -0.009118 0.388810 8 1 0 1.964364 1.757104 0.035741 9 1 0 -1.250312 -2.313022 -0.244087 10 1 0 0.421645 -1.787253 -0.669329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094428 0.000000 3 C 1.468889 2.168053 0.000000 4 H 2.165344 2.442469 1.094981 0.000000 5 C 2.487625 3.354847 1.332897 2.110018 0.000000 6 C 1.330565 2.106367 2.483711 3.348247 3.065917 7 H 2.128792 3.091560 2.788604 3.760605 2.930038 8 H 2.121781 2.471187 3.474248 4.245242 4.126989 9 H 3.478525 4.254337 2.125310 2.477413 1.080265 10 H 2.794509 3.771762 2.131329 3.095236 1.080557 6 7 8 9 10 6 C 0.000000 7 H 1.080099 0.000000 8 H 1.079705 1.803923 0.000000 9 H 4.125381 3.925765 5.194071 0.000000 10 H 2.928939 2.522644 3.929322 1.803526 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.727108 0.553621 0.114388 2 1 0 -1.138481 1.510283 0.451052 3 6 0 0.724023 0.554768 -0.113325 4 1 0 1.127938 1.511868 -0.459439 5 6 0 1.532529 -0.486294 0.084466 6 6 0 -1.528945 -0.490163 -0.080490 7 1 0 -1.185343 -1.452920 -0.429275 8 1 0 -2.594327 -0.453802 0.090983 9 1 0 2.596201 -0.451083 -0.100828 10 1 0 1.191017 -1.455941 0.417268 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3885843 5.6686763 4.5842049 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 70.6415810859 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_diene_OPT_PM6_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000024 -0.001382 -0.000406 Ang= -0.17 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000034 0.002783 0.000258 Ang= 0.32 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) = 0.466214053405E-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 -0.004203371 0.000974382 -0.000688450 2 1 -0.001264633 -0.000381455 -0.000628230 3 6 -0.001916224 0.001181015 0.000221719 4 1 0.000148612 0.000822216 0.000038991 5 6 0.002150200 -0.001616843 0.002076436 6 6 0.004478091 -0.001052514 0.000826567 7 1 0.000397928 -0.000480488 0.000049636 8 1 0.000571318 0.000291482 0.000192188 9 1 -0.000323262 0.000056552 -0.000953225 10 1 -0.000038660 0.000205654 -0.001135631 ------------------------------------------------------------------- Cartesian Forces: Max 0.004478091 RMS 0.001456364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005581875 RMS 0.001246108 Search for a local minimum. Step number 23 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 17 19 22 21 23 ITU= 0 -1 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 1 1 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00047 0.01772 0.02004 0.02138 0.02245 Eigenvalues --- 0.03225 0.05657 0.15693 0.15833 0.15973 Eigenvalues --- 0.16050 0.16105 0.16657 0.21682 0.23510 Eigenvalues --- 0.34166 0.34363 0.35899 0.35938 0.35961 Eigenvalues --- 0.35980 0.38791 0.60132 1.09703 RFO step: Lambda=-1.76894420D-04 EMin= 4.67059266D-04 Quartic linear search produced a step of -0.00527. Iteration 1 RMS(Cart)= 0.07979552 RMS(Int)= 0.00287687 Iteration 2 RMS(Cart)= 0.00399394 RMS(Int)= 0.00001520 Iteration 3 RMS(Cart)= 0.00000570 RMS(Int)= 0.00001498 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06817 0.00039 0.00000 0.00015 0.00015 2.06832 R2 2.77580 -0.00051 0.00000 0.00178 0.00178 2.77758 R3 2.51440 0.00558 0.00004 -0.00086 -0.00082 2.51358 R4 2.06921 0.00006 -0.00001 0.00085 0.00085 2.07006 R5 2.51881 0.00171 0.00003 0.00165 0.00168 2.52049 R6 2.04140 0.00008 0.00000 0.00030 0.00030 2.04170 R7 2.04196 0.00026 0.00000 0.00085 0.00085 2.04281 R8 2.04109 0.00061 0.00000 0.00066 0.00066 2.04175 R9 2.04035 0.00056 0.00000 0.00033 0.00034 2.04068 A1 2.00241 -0.00074 -0.00003 -0.00101 -0.00105 2.00136 A2 2.09932 0.00200 0.00001 0.01116 0.01115 2.11047 A3 2.18126 -0.00125 0.00003 -0.01000 -0.00998 2.17128 A4 1.99775 0.00001 -0.00001 -0.00043 -0.00045 1.99731 A5 2.18417 -0.00175 0.00001 -0.01014 -0.01013 2.17404 A6 2.10117 0.00173 0.00000 0.01063 0.01063 2.11180 A7 2.14880 0.00015 -0.00001 0.00223 0.00218 2.15098 A8 2.15901 -0.00016 0.00001 -0.00270 -0.00273 2.15628 A9 1.97499 0.00005 -0.00001 0.00091 0.00086 1.97585 A10 2.15895 -0.00011 0.00001 -0.00255 -0.00254 2.15641 A11 2.14713 0.00040 0.00000 0.00302 0.00302 2.15015 A12 1.97708 -0.00029 0.00000 -0.00046 -0.00046 1.97662 D1 -0.55788 -0.00018 0.00135 -0.15382 -0.15245 -0.71033 D2 2.56906 -0.00028 0.00143 -0.14953 -0.14809 2.42097 D3 2.56269 0.00004 0.00142 -0.14500 -0.14359 2.41910 D4 -0.59355 -0.00006 0.00150 -0.14071 -0.13924 -0.73279 D5 3.12075 0.00020 0.00011 0.00158 0.00170 3.12245 D6 -0.01465 0.00023 0.00011 -0.00101 -0.00089 -0.01553 D7 0.00127 0.00000 0.00004 -0.00754 -0.00752 -0.00625 D8 -3.13413 0.00003 0.00004 -0.01013 -0.01011 3.13895 D9 3.13359 0.00092 0.00007 0.00072 0.00079 3.13437 D10 0.02407 -0.00089 -0.00013 -0.01704 -0.01718 0.00689 D11 -0.02346 0.00079 0.00015 0.00516 0.00531 -0.01815 D12 -3.13299 -0.00101 -0.00005 -0.01261 -0.01265 3.13754 Item Value Threshold Converged? Maximum Force 0.005582 0.000450 NO RMS Force 0.001246 0.000300 NO Maximum Displacement 0.218774 0.001800 NO RMS Displacement 0.079937 0.001200 NO Predicted change in Energy=-9.577530D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025185 0.917153 -0.141194 2 1 0 -0.458103 1.834107 -0.492725 3 6 0 -0.875459 -0.235855 -0.000428 4 1 0 -1.856219 0.004392 0.424254 5 6 0 -0.568858 -1.483631 -0.358258 6 6 0 1.325255 0.893950 0.139036 7 1 0 1.841816 0.018214 0.504580 8 1 0 1.969826 1.752969 0.026064 9 1 0 -1.245784 -2.317228 -0.239094 10 1 0 0.383767 -1.765972 -0.784131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094508 0.000000 3 C 1.469831 2.168245 0.000000 4 H 2.166229 2.478596 1.095430 0.000000 5 C 2.482694 3.322309 1.333788 2.117507 0.000000 6 C 1.330131 2.112673 2.477711 3.315787 3.080236 7 H 2.127266 3.095434 2.775458 3.698933 2.968397 8 H 2.123250 2.484062 3.471566 4.225482 4.131368 9 H 3.476516 4.233007 2.127490 2.490498 1.080422 10 H 2.782285 3.708670 2.130985 3.100310 1.081008 6 7 8 9 10 6 C 0.000000 7 H 1.080449 0.000000 8 H 1.079883 1.804089 0.000000 9 H 4.130966 3.942158 5.193934 0.000000 10 H 2.968808 2.640076 3.943975 1.804545 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.723011 0.544714 0.141813 2 1 0 -1.105941 1.477514 0.567485 3 6 0 0.719290 0.546168 -0.141325 4 1 0 1.095891 1.480947 -0.570657 5 6 0 1.538815 -0.478106 0.099991 6 6 0 -1.535033 -0.481072 -0.098252 7 1 0 -1.206188 -1.414066 -0.532709 8 1 0 -2.592472 -0.461679 0.119914 9 1 0 2.595785 -0.456150 -0.122822 10 1 0 1.212559 -1.416794 0.525430 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5223728 5.6095996 4.6088234 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 70.6225729455 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_diene_OPT_PM6_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000113 -0.001227 -0.000053 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) = 0.465075727881E-01 A.U. after 12 cycles NFock= 11 Conv=0.97D-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 -0.004180950 0.000656955 -0.001646824 2 1 -0.000750357 -0.000452402 -0.000254277 3 6 -0.001439008 -0.000413438 0.000665756 4 1 0.000588170 0.000258715 -0.000226699 5 6 0.000962171 0.000089652 0.001300989 6 6 0.004489136 -0.000491783 0.000821303 7 1 0.000376313 -0.000426577 0.000015847 8 1 0.000286454 0.000317539 0.000423293 9 1 -0.000231585 0.000294603 -0.000686462 10 1 -0.000100345 0.000166737 -0.000412927 ------------------------------------------------------------------- Cartesian Forces: Max 0.004489136 RMS 0.001288494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005311498 RMS 0.001019451 Search for a local minimum. Step number 24 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 22 23 24 DE= -1.14D-04 DEPred=-9.58D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 2.94D-01 DXNew= 7.1352D-01 8.8131D-01 Trust test= 1.19D+00 RLast= 2.94D-01 DXMaxT set to 7.14D-01 ITU= 1 0 -1 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 1 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00084 0.01789 0.02034 0.02241 0.02545 Eigenvalues --- 0.03406 0.04409 0.13952 0.15831 0.15966 Eigenvalues --- 0.16039 0.16110 0.16354 0.19909 0.21879 Eigenvalues --- 0.34334 0.34528 0.35897 0.35930 0.35964 Eigenvalues --- 0.36069 0.38580 0.66244 0.85754 RFO step: Lambda=-1.07635222D-04 EMin= 8.37917576D-04 Quartic linear search produced a step of 0.32672. Iteration 1 RMS(Cart)= 0.01302187 RMS(Int)= 0.00010794 Iteration 2 RMS(Cart)= 0.00014821 RMS(Int)= 0.00002951 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002951 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06832 0.00003 0.00005 -0.00061 -0.00056 2.06776 R2 2.77758 -0.00011 0.00058 0.00053 0.00111 2.77869 R3 2.51358 0.00531 -0.00027 0.00727 0.00701 2.52059 R4 2.07006 -0.00056 0.00028 -0.00232 -0.00204 2.06802 R5 2.52049 -0.00042 0.00055 -0.00217 -0.00162 2.51887 R6 2.04170 -0.00016 0.00010 -0.00069 -0.00060 2.04111 R7 2.04281 0.00003 0.00028 0.00000 0.00028 2.04308 R8 2.04175 0.00053 0.00022 0.00130 0.00152 2.04327 R9 2.04068 0.00038 0.00011 0.00078 0.00089 2.04157 A1 2.00136 -0.00072 -0.00034 -0.00369 -0.00404 1.99733 A2 2.11047 0.00111 0.00364 0.00804 0.01168 2.12215 A3 2.17128 -0.00039 -0.00326 -0.00440 -0.00766 2.16362 A4 1.99731 0.00005 -0.00015 0.00028 0.00013 1.99744 A5 2.17404 -0.00091 -0.00331 -0.00677 -0.01009 2.16395 A6 2.11180 0.00086 0.00347 0.00642 0.00989 2.12168 A7 2.15098 -0.00002 0.00071 -0.00014 0.00048 2.15146 A8 2.15628 -0.00009 -0.00089 -0.00184 -0.00283 2.15345 A9 1.97585 0.00012 0.00028 0.00219 0.00237 1.97822 A10 2.15641 0.00001 -0.00083 -0.00122 -0.00206 2.15435 A11 2.15015 0.00018 0.00099 0.00084 0.00182 2.15197 A12 1.97662 -0.00020 -0.00015 0.00037 0.00021 1.97683 D1 -0.71033 0.00012 -0.04981 0.03876 -0.01105 -0.72138 D2 2.42097 -0.00007 -0.04838 0.03139 -0.01699 2.40398 D3 2.41910 0.00004 -0.04691 0.03390 -0.01302 2.40607 D4 -0.73279 -0.00015 -0.04549 0.02653 -0.01896 -0.75175 D5 3.12245 0.00010 0.00056 0.00507 0.00563 3.12808 D6 -0.01553 0.00032 -0.00029 0.01230 0.01201 -0.00352 D7 -0.00625 0.00020 -0.00246 0.01031 0.00785 0.00160 D8 3.13895 0.00041 -0.00330 0.01754 0.01424 -3.13000 D9 3.13437 0.00075 0.00026 0.02175 0.02201 -3.12680 D10 0.00689 -0.00027 -0.00561 0.00192 -0.00368 0.00320 D11 -0.01815 0.00055 0.00174 0.01388 0.01561 -0.00255 D12 3.13754 -0.00048 -0.00413 -0.00595 -0.01009 3.12745 Item Value Threshold Converged? Maximum Force 0.005311 0.000450 NO RMS Force 0.001019 0.000300 NO Maximum Displacement 0.036091 0.001800 NO RMS Displacement 0.013025 0.001200 NO Predicted change in Energy=-6.154991D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022526 0.916997 -0.147581 2 1 0 -0.465248 1.826230 -0.511824 3 6 0 -0.877393 -0.235356 0.008485 4 1 0 -1.853695 0.007544 0.439108 5 6 0 -0.564402 -1.479500 -0.353240 6 6 0 1.324892 0.889672 0.139156 7 1 0 1.834544 0.011983 0.512018 8 1 0 1.974307 1.746144 0.030166 9 1 0 -1.239709 -2.315543 -0.245430 10 1 0 0.385603 -1.750071 -0.792757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094212 0.000000 3 C 1.470418 2.165808 0.000000 4 H 2.165990 2.477837 1.094350 0.000000 5 C 2.475879 3.311017 1.332930 2.121648 0.000000 6 C 1.333838 2.122621 2.476454 3.312331 3.069994 7 H 2.130148 3.103029 2.769355 3.688962 2.954342 8 H 2.128034 2.500319 3.472608 4.224164 4.122720 9 H 3.471618 4.221972 2.126717 2.498461 1.080107 10 H 2.767911 3.686842 2.128735 3.101799 1.081154 6 7 8 9 10 6 C 0.000000 7 H 1.081253 0.000000 8 H 1.080353 1.805278 0.000000 9 H 4.122923 3.929649 5.186825 0.000000 10 H 2.952791 2.628061 3.927430 1.805813 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719828 0.547711 0.147663 2 1 0 -1.091853 1.479790 0.583699 3 6 0 0.720536 0.546821 -0.148105 4 1 0 1.094115 1.478966 -0.583014 5 6 0 1.531440 -0.481603 0.099852 6 6 0 -1.532054 -0.480959 -0.099826 7 1 0 -1.198987 -1.410382 -0.540675 8 1 0 -2.591227 -0.464787 0.112429 9 1 0 2.590825 -0.464859 -0.110035 10 1 0 1.196562 -1.410549 0.540090 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3667597 5.6370548 4.6286232 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 70.6396470571 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_diene_OPT_PM6_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000258 0.000128 0.000870 Ang= 0.11 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) = 0.464598804924E-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 0.000363755 0.000294714 0.000275389 2 1 0.000307290 -0.000260368 0.000042040 3 6 -0.000649335 0.000827678 0.000051119 4 1 0.000353164 -0.000172254 -0.000023756 5 6 -0.000164953 -0.000803014 -0.000373885 6 6 -0.000205353 0.000436566 0.000016970 7 1 0.000020683 0.000048140 -0.000098662 8 1 -0.000132687 -0.000098702 -0.000024194 9 1 0.000073367 -0.000067594 0.000069375 10 1 0.000034069 -0.000205167 0.000065604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000827678 RMS 0.000309347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001055445 RMS 0.000315427 Search for a local minimum. Step number 25 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 22 23 24 25 DE= -4.77D-05 DEPred=-6.15D-05 R= 7.75D-01 TightC=F SS= 1.41D+00 RLast= 5.21D-02 DXNew= 1.2000D+00 1.5637D-01 Trust test= 7.75D-01 RLast= 5.21D-02 DXMaxT set to 7.14D-01 ITU= 1 1 0 -1 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 0 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00083 0.01754 0.02005 0.02247 0.02531 Eigenvalues --- 0.03376 0.04918 0.14284 0.15844 0.15979 Eigenvalues --- 0.16022 0.16121 0.16387 0.21838 0.22140 Eigenvalues --- 0.34362 0.34736 0.35878 0.35930 0.35963 Eigenvalues --- 0.36088 0.39579 0.64403 0.84217 RFO step: Lambda=-8.73984478D-06 EMin= 8.28930978D-04 Quartic linear search produced a step of -0.18165. Iteration 1 RMS(Cart)= 0.01486000 RMS(Int)= 0.00008440 Iteration 2 RMS(Cart)= 0.00010405 RMS(Int)= 0.00000416 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06776 -0.00037 0.00010 -0.00102 -0.00092 2.06685 R2 2.77869 0.00052 -0.00020 0.00129 0.00109 2.77977 R3 2.52059 -0.00034 -0.00127 0.00016 -0.00112 2.51947 R4 2.06802 -0.00036 0.00037 -0.00127 -0.00090 2.06712 R5 2.51887 0.00106 0.00029 0.00110 0.00139 2.52026 R6 2.04111 0.00001 0.00011 -0.00011 0.00000 2.04110 R7 2.04308 0.00005 -0.00005 0.00015 0.00010 2.04318 R8 2.04327 -0.00006 -0.00028 0.00014 -0.00014 2.04313 R9 2.04157 -0.00016 -0.00016 -0.00022 -0.00038 2.04119 A1 1.99733 -0.00018 0.00073 -0.00149 -0.00076 1.99657 A2 2.12215 -0.00048 -0.00212 0.00084 -0.00128 2.12087 A3 2.16362 0.00066 0.00139 0.00067 0.00206 2.16568 A4 1.99744 -0.00025 -0.00002 -0.00073 -0.00076 1.99668 A5 2.16395 0.00064 0.00183 -0.00013 0.00170 2.16565 A6 2.12168 -0.00040 -0.00180 0.00091 -0.00089 2.12079 A7 2.15146 -0.00004 -0.00009 -0.00019 -0.00026 2.15120 A8 2.15345 0.00020 0.00051 0.00035 0.00088 2.15433 A9 1.97822 -0.00017 -0.00043 -0.00017 -0.00059 1.97763 A10 2.15435 0.00009 0.00037 0.00001 0.00039 2.15473 A11 2.15197 -0.00010 -0.00033 -0.00005 -0.00038 2.15158 A12 1.97683 0.00001 -0.00004 0.00005 0.00002 1.97685 D1 -0.72138 -0.00009 0.00201 -0.03212 -0.03011 -0.75149 D2 2.40398 -0.00001 0.00309 -0.02928 -0.02619 2.37779 D3 2.40607 -0.00007 0.00237 -0.03114 -0.02877 2.37730 D4 -0.75175 0.00000 0.00344 -0.02830 -0.02486 -0.77661 D5 3.12808 0.00008 -0.00102 0.00464 0.00362 3.13170 D6 -0.00352 -0.00001 -0.00218 0.00312 0.00094 -0.00258 D7 0.00160 0.00006 -0.00143 0.00361 0.00218 0.00378 D8 -3.13000 -0.00003 -0.00259 0.00209 -0.00050 -3.13050 D9 -3.12680 -0.00013 -0.00400 0.00012 -0.00388 -3.13068 D10 0.00320 0.00005 0.00067 -0.00084 -0.00018 0.00303 D11 -0.00255 -0.00004 -0.00283 0.00314 0.00031 -0.00224 D12 3.12745 0.00014 0.00183 0.00218 0.00401 3.13147 Item Value Threshold Converged? Maximum Force 0.001055 0.000450 NO RMS Force 0.000315 0.000300 NO Maximum Displacement 0.036256 0.001800 NO RMS Displacement 0.014872 0.001200 NO Predicted change in Energy=-6.871294D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025747 0.914868 -0.150755 2 1 0 -0.460339 1.818404 -0.529677 3 6 0 -0.874466 -0.237289 0.010393 4 1 0 -1.843293 0.005139 0.456670 5 6 0 -0.569411 -1.481631 -0.360040 6 6 0 1.325437 0.894793 0.145809 7 1 0 1.835693 0.022577 0.530295 8 1 0 1.972691 1.751973 0.031636 9 1 0 -1.244869 -2.316488 -0.244284 10 1 0 0.374235 -1.754244 -0.811943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093728 0.000000 3 C 1.470992 2.165421 0.000000 4 H 2.165614 2.484627 1.093874 0.000000 5 C 2.478148 3.306191 1.333666 2.121385 0.000000 6 C 1.333247 2.120929 2.477806 3.305899 3.081189 7 H 2.129768 3.101661 2.771784 3.679764 2.973191 8 H 2.127111 2.497823 3.473315 4.218272 4.131814 9 H 3.473453 4.218325 2.127235 2.497879 1.080106 10 H 2.771781 3.679674 2.129939 3.101973 1.081204 6 7 8 9 10 6 C 0.000000 7 H 1.081180 0.000000 8 H 1.080153 1.805059 0.000000 9 H 4.131703 3.944751 5.194343 0.000000 10 H 2.973124 2.663560 3.944647 1.805506 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719696 0.543817 0.152178 2 1 0 -1.086204 1.470386 0.603156 3 6 0 0.719493 0.544009 -0.152047 4 1 0 1.085888 1.470692 -0.603239 5 6 0 1.537296 -0.478303 0.102397 6 6 0 -1.537073 -0.478232 -0.102495 7 1 0 -1.210477 -1.404208 -0.555103 8 1 0 -2.594452 -0.460514 0.117425 9 1 0 2.594562 -0.460019 -0.117792 10 1 0 1.210561 -1.404085 0.555359 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4829827 5.6011771 4.6204052 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 70.6148843202 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_diene_OPT_PM6_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000071 -0.000529 -0.000190 Ang= -0.06 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) = 0.464528685120E-01 A.U. after 11 cycles NFock= 10 Conv=0.84D-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 -0.000328694 -0.000126693 -0.000075961 2 1 0.000015340 -0.000008431 0.000011449 3 6 0.000114399 -0.000162845 -0.000000859 4 1 0.000095506 -0.000039870 -0.000061453 5 6 -0.000131247 0.000282120 0.000077971 6 6 0.000285337 0.000063764 0.000023256 7 1 0.000007863 0.000006718 -0.000004894 8 1 -0.000028040 0.000009685 0.000033092 9 1 0.000010049 0.000008353 -0.000037216 10 1 -0.000040514 -0.000032801 0.000034615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000328694 RMS 0.000112678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000298337 RMS 0.000092577 Search for a local minimum. Step number 26 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 22 23 24 25 26 DE= -7.01D-06 DEPred=-6.87D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 5.57D-02 DXNew= 1.2000D+00 1.6723D-01 Trust test= 1.02D+00 RLast= 5.57D-02 DXMaxT set to 7.14D-01 ITU= 1 1 1 0 -1 0 0 0 0 1 0 0 0 0 0 0 1 0 0 0 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00086 0.01775 0.01988 0.02252 0.02569 Eigenvalues --- 0.03432 0.04966 0.14340 0.15755 0.15978 Eigenvalues --- 0.16004 0.16087 0.16344 0.19631 0.21887 Eigenvalues --- 0.33712 0.34383 0.35898 0.35932 0.35969 Eigenvalues --- 0.36040 0.39239 0.69828 0.85154 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 RFO step: Lambda=-4.47992632D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03081 -0.03081 Iteration 1 RMS(Cart)= 0.00136421 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06685 -0.00002 -0.00003 -0.00004 -0.00007 2.06678 R2 2.77977 -0.00007 0.00003 -0.00031 -0.00027 2.77950 R3 2.51947 0.00027 -0.00003 0.00019 0.00016 2.51963 R4 2.06712 -0.00012 -0.00003 -0.00028 -0.00031 2.06681 R5 2.52026 -0.00030 0.00004 -0.00043 -0.00038 2.51988 R6 2.04110 -0.00002 0.00000 -0.00002 -0.00002 2.04108 R7 2.04318 -0.00004 0.00000 -0.00011 -0.00011 2.04307 R8 2.04313 0.00000 0.00000 -0.00006 -0.00006 2.04307 R9 2.04119 -0.00001 -0.00001 -0.00006 -0.00007 2.04112 A1 1.99657 -0.00007 -0.00002 -0.00019 -0.00021 1.99635 A2 2.12087 -0.00009 -0.00004 -0.00054 -0.00058 2.12029 A3 2.16568 0.00017 0.00006 0.00072 0.00078 2.16646 A4 1.99668 -0.00007 -0.00002 -0.00029 -0.00031 1.99637 A5 2.16565 0.00017 0.00005 0.00076 0.00081 2.16645 A6 2.12079 -0.00010 -0.00003 -0.00048 -0.00051 2.12028 A7 2.15120 -0.00001 -0.00001 -0.00005 -0.00006 2.15114 A8 2.15433 0.00005 0.00003 0.00026 0.00029 2.15462 A9 1.97763 -0.00004 -0.00002 -0.00021 -0.00023 1.97740 A10 2.15473 0.00002 0.00001 0.00011 0.00012 2.15485 A11 2.15158 -0.00003 -0.00001 -0.00024 -0.00025 2.15133 A12 1.97685 0.00000 0.00000 0.00014 0.00014 1.97698 D1 -0.75149 0.00003 -0.00093 0.00132 0.00039 -0.75110 D2 2.37779 -0.00001 -0.00081 0.00014 -0.00067 2.37711 D3 2.37730 0.00000 -0.00089 0.00088 -0.00001 2.37729 D4 -0.77661 -0.00004 -0.00077 -0.00031 -0.00107 -0.77768 D5 3.13170 -0.00001 0.00011 0.00028 0.00039 3.13209 D6 -0.00258 0.00002 0.00003 0.00046 0.00049 -0.00209 D7 0.00378 0.00002 0.00007 0.00075 0.00082 0.00460 D8 -3.13050 0.00005 -0.00002 0.00093 0.00092 -3.12958 D9 -3.13068 0.00005 -0.00012 0.00143 0.00131 -3.12937 D10 0.00303 0.00004 -0.00001 0.00177 0.00177 0.00479 D11 -0.00224 0.00001 0.00001 0.00017 0.00018 -0.00206 D12 3.13147 0.00000 0.00012 0.00051 0.00063 3.13210 Item Value Threshold Converged? Maximum Force 0.000298 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.003229 0.001800 NO RMS Displacement 0.001365 0.001200 NO Predicted change in Energy=-4.563777D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026156 0.914381 -0.150674 2 1 0 -0.460193 1.817755 -0.529546 3 6 0 -0.873896 -0.237712 0.010508 4 1 0 -1.842615 0.005012 0.456458 5 6 0 -0.570097 -1.482051 -0.360233 6 6 0 1.325939 0.895499 0.145933 7 1 0 1.837159 0.023737 0.530075 8 1 0 1.972075 1.753522 0.032115 9 1 0 -1.246577 -2.316154 -0.245122 10 1 0 0.373475 -1.755888 -0.811412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093693 0.000000 3 C 1.470847 2.165122 0.000000 4 H 2.165147 2.483813 1.093710 0.000000 5 C 2.478371 3.305975 1.333463 2.120765 0.000000 6 C 1.333329 2.120636 2.478261 3.305922 3.082840 7 H 2.129883 3.101472 2.772747 3.680558 2.975724 8 H 2.127010 2.497102 3.473475 4.217726 4.133463 9 H 3.473489 4.217641 2.127006 2.497055 1.080094 10 H 2.772642 3.680404 2.129870 3.101502 1.081147 6 7 8 9 10 6 C 0.000000 7 H 1.081148 0.000000 8 H 1.080116 1.805083 0.000000 9 H 4.133458 3.947841 5.196041 0.000000 10 H 2.975491 2.666275 3.947533 1.805312 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719517 0.543410 0.152205 2 1 0 -1.085618 1.470094 0.603191 3 6 0 0.719479 0.543428 -0.152234 4 1 0 1.085611 1.470190 -0.603079 5 6 0 1.538051 -0.477973 0.102331 6 6 0 -1.537989 -0.477908 -0.102319 7 1 0 -1.212434 -1.404379 -0.554586 8 1 0 -2.595339 -0.458715 0.117436 9 1 0 2.595396 -0.458506 -0.117315 10 1 0 1.212241 -1.404422 0.554457 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5067187 5.5966705 4.6182955 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 70.6127827508 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_diene_OPT_PM6_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000014 -0.000064 0.000027 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887893. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464523119366E-01 A.U. after 9 cycles NFock= 8 Conv=0.71D-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 -0.000132399 -0.000056917 -0.000021387 2 1 -0.000020136 0.000022607 -0.000006156 3 6 0.000037962 -0.000003063 -0.000019377 4 1 -0.000011705 0.000005515 0.000004039 5 6 -0.000010804 0.000044696 0.000040280 6 6 0.000150231 0.000009141 0.000006374 7 1 0.000000713 0.000001318 0.000005922 8 1 -0.000000856 0.000011812 0.000016228 9 1 0.000001455 -0.000015103 -0.000020219 10 1 -0.000014462 -0.000020005 -0.000005703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150231 RMS 0.000041770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000152342 RMS 0.000032477 Search for a local minimum. Step number 27 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 22 23 24 25 26 27 DE= -5.57D-07 DEPred=-4.56D-07 R= 1.22D+00 Trust test= 1.22D+00 RLast= 3.40D-03 DXMaxT set to 7.14D-01 ITU= 0 1 1 1 0 -1 0 0 0 0 1 0 0 0 0 0 0 1 0 0 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00088 0.01778 0.01976 0.02261 0.02524 Eigenvalues --- 0.03366 0.04945 0.14189 0.14935 0.15944 Eigenvalues --- 0.15984 0.16049 0.16192 0.17682 0.21887 Eigenvalues --- 0.34290 0.35009 0.35903 0.35921 0.35979 Eigenvalues --- 0.36250 0.39270 0.72258 0.76955 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 RFO step: Lambda=-5.38864635D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.28228 -0.28341 0.00113 Iteration 1 RMS(Cart)= 0.00054319 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06678 0.00003 -0.00002 0.00009 0.00008 2.06686 R2 2.77950 -0.00001 -0.00008 0.00002 -0.00006 2.77944 R3 2.51963 0.00015 0.00005 0.00013 0.00018 2.51980 R4 2.06681 0.00001 -0.00009 0.00010 0.00001 2.06683 R5 2.51988 -0.00002 -0.00011 0.00008 -0.00003 2.51985 R6 2.04108 0.00001 -0.00001 0.00004 0.00003 2.04111 R7 2.04307 -0.00001 -0.00003 0.00001 -0.00003 2.04305 R8 2.04307 0.00000 -0.00002 0.00000 -0.00002 2.04306 R9 2.04112 0.00001 -0.00002 0.00002 0.00000 2.04112 A1 1.99635 -0.00003 -0.00006 -0.00014 -0.00020 1.99616 A2 2.12029 -0.00002 -0.00016 0.00003 -0.00013 2.12016 A3 2.16646 0.00005 0.00022 0.00010 0.00032 2.16678 A4 1.99637 -0.00003 -0.00009 -0.00010 -0.00019 1.99618 A5 2.16645 0.00005 0.00023 0.00007 0.00029 2.16675 A6 2.12028 -0.00002 -0.00014 0.00004 -0.00011 2.12017 A7 2.15114 0.00001 -0.00002 0.00007 0.00005 2.15119 A8 2.15462 0.00002 0.00008 0.00008 0.00016 2.15478 A9 1.97740 -0.00003 -0.00006 -0.00015 -0.00021 1.97719 A10 2.15485 0.00000 0.00003 -0.00003 0.00001 2.15486 A11 2.15133 0.00000 -0.00007 0.00001 -0.00006 2.15127 A12 1.97698 0.00000 0.00004 0.00002 0.00005 1.97704 D1 -0.75110 0.00001 0.00014 0.00007 0.00021 -0.75089 D2 2.37711 0.00000 -0.00016 0.00022 0.00006 2.37718 D3 2.37729 0.00000 0.00003 -0.00018 -0.00015 2.37714 D4 -0.77768 -0.00001 -0.00028 -0.00003 -0.00030 -0.77798 D5 3.13209 -0.00001 0.00011 -0.00030 -0.00019 3.13190 D6 -0.00209 0.00001 0.00014 0.00018 0.00032 -0.00177 D7 0.00460 0.00000 0.00023 -0.00003 0.00020 0.00479 D8 -3.12958 0.00002 0.00026 0.00045 0.00071 -3.12887 D9 -3.12937 0.00002 0.00037 0.00002 0.00039 -3.12898 D10 0.00479 0.00000 0.00050 -0.00028 0.00022 0.00502 D11 -0.00206 0.00001 0.00005 0.00018 0.00023 -0.00183 D12 3.13210 -0.00001 0.00017 -0.00011 0.00006 3.13216 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.001385 0.001800 YES RMS Displacement 0.000543 0.001200 YES Predicted change in Energy=-6.002767D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0937 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4708 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3333 -DE/DX = 0.0002 ! ! R4 R(3,4) 1.0937 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3335 -DE/DX = 0.0 ! ! R6 R(5,9) 1.0801 -DE/DX = 0.0 ! ! R7 R(5,10) 1.0811 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0811 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0801 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.3827 -DE/DX = 0.0 ! ! A2 A(2,1,6) 121.4837 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.1292 -DE/DX = 0.0001 ! ! A4 A(1,3,4) 114.3836 -DE/DX = 0.0 ! ! A5 A(1,3,5) 124.1286 -DE/DX = 0.0 ! ! A6 A(4,3,5) 121.4832 -DE/DX = 0.0 ! ! A7 A(3,5,9) 123.2514 -DE/DX = 0.0 ! ! A8 A(3,5,10) 123.4505 -DE/DX = 0.0 ! ! A9 A(9,5,10) 113.2969 -DE/DX = 0.0 ! ! A10 A(1,6,7) 123.464 -DE/DX = 0.0 ! ! A11 A(1,6,8) 123.262 -DE/DX = 0.0 ! ! A12 A(7,6,8) 113.2728 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -43.0349 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 136.1986 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 136.2087 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -44.5578 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 179.4554 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -0.1196 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) 0.2633 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) -179.3117 -DE/DX = 0.0 ! ! D9 D(1,3,5,9) -179.2996 -DE/DX = 0.0 ! ! D10 D(1,3,5,10) 0.2746 -DE/DX = 0.0 ! ! D11 D(4,3,5,9) -0.1182 -DE/DX = 0.0 ! ! D12 D(4,3,5,10) 179.4561 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026156 0.914381 -0.150674 2 1 0 -0.460193 1.817755 -0.529546 3 6 0 -0.873896 -0.237712 0.010508 4 1 0 -1.842615 0.005012 0.456458 5 6 0 -0.570097 -1.482051 -0.360233 6 6 0 1.325939 0.895499 0.145933 7 1 0 1.837159 0.023737 0.530075 8 1 0 1.972075 1.753522 0.032115 9 1 0 -1.246577 -2.316154 -0.245122 10 1 0 0.373475 -1.755888 -0.811412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093693 0.000000 3 C 1.470847 2.165122 0.000000 4 H 2.165147 2.483813 1.093710 0.000000 5 C 2.478371 3.305975 1.333463 2.120765 0.000000 6 C 1.333329 2.120636 2.478261 3.305922 3.082840 7 H 2.129883 3.101472 2.772747 3.680558 2.975724 8 H 2.127010 2.497102 3.473475 4.217726 4.133463 9 H 3.473489 4.217641 2.127006 2.497055 1.080094 10 H 2.772642 3.680404 2.129870 3.101502 1.081147 6 7 8 9 10 6 C 0.000000 7 H 1.081148 0.000000 8 H 1.080116 1.805083 0.000000 9 H 4.133458 3.947841 5.196041 0.000000 10 H 2.975491 2.666275 3.947533 1.805312 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719517 0.543410 0.152205 2 1 0 -1.085618 1.470094 0.603191 3 6 0 0.719479 0.543428 -0.152234 4 1 0 1.085611 1.470190 -0.603079 5 6 0 1.538051 -0.477973 0.102331 6 6 0 -1.537989 -0.477908 -0.102319 7 1 0 -1.212434 -1.404379 -0.554586 8 1 0 -2.595339 -0.458715 0.117436 9 1 0 2.595396 -0.458506 -0.117315 10 1 0 1.212241 -1.404422 0.554457 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5067187 5.5966705 4.6182955 ********************************************************************** 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 -- -1.03435 -0.94200 -0.80280 -0.68313 -0.61425 Alpha occ. eigenvalues -- -0.54481 -0.53671 -0.47185 -0.43499 -0.41334 Alpha occ. eigenvalues -- -0.35901 Alpha virt. eigenvalues -- 0.01944 0.06360 0.15997 0.19576 0.21085 Alpha virt. eigenvalues -- 0.21448 0.21753 0.23287 0.23334 0.23590 Alpha virt. eigenvalues -- 0.24263 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03435 -0.94200 -0.80280 -0.68313 -0.61425 1 1 C 1S 0.50845 -0.32394 -0.28412 -0.30960 -0.00222 2 1PX 0.05416 0.22630 -0.23233 0.14602 -0.29127 3 1PY -0.08935 0.10316 -0.23138 -0.13395 0.30492 4 1PZ -0.03970 0.01369 -0.01217 -0.12957 0.11793 5 2 H 1S 0.18136 -0.13797 -0.19880 -0.27757 0.26567 6 3 C 1S 0.50826 0.32422 -0.28408 0.30969 -0.00222 7 1PX -0.05428 0.22624 0.23235 0.14592 0.29127 8 1PY -0.08929 -0.10317 -0.23136 0.13403 0.30491 9 1PZ 0.03970 0.01371 0.01214 -0.12954 -0.11786 10 4 H 1S 0.18128 0.13808 -0.19877 0.27763 0.26564 11 5 C 1S 0.36772 0.47765 0.37308 -0.22783 0.04138 12 1PX -0.11683 -0.02855 0.10595 -0.12936 0.34822 13 1PY 0.10336 0.09712 -0.13110 0.29619 0.14083 14 1PZ -0.02204 -0.02768 0.01881 -0.11759 -0.09466 15 6 C 1S 0.36797 -0.47748 0.37306 0.22777 0.04137 16 1PX 0.11687 -0.02848 -0.10600 -0.12938 -0.34822 17 1PY 0.10344 -0.09707 -0.13117 -0.29627 0.14077 18 1PZ 0.02206 -0.02767 -0.01883 -0.11763 0.09470 19 7 H 1S 0.14543 -0.17409 0.22757 0.26516 -0.14754 20 8 H 1S 0.12220 -0.21091 0.22885 0.17466 0.25332 21 9 H 1S 0.12212 0.21097 0.22883 -0.17465 0.25334 22 10 H 1S 0.14537 0.17416 0.22754 -0.26512 -0.14760 6 7 8 9 10 O O O O O Eigenvalues -- -0.54481 -0.53671 -0.47185 -0.43499 -0.41334 1 1 C 1S 0.00866 0.05359 0.08178 -0.05073 -0.02540 2 1PX -0.31042 -0.04353 0.06043 -0.40082 0.08559 3 1PY -0.30680 -0.24089 0.20672 0.14841 -0.32673 4 1PZ -0.00062 -0.24790 0.24979 0.11117 0.38994 5 2 H 1S -0.11328 -0.17824 0.25728 0.23398 -0.14527 6 3 C 1S 0.00860 -0.05363 -0.08174 -0.05081 0.02536 7 1PX 0.31035 -0.04448 0.06010 0.40086 0.08559 8 1PY -0.30603 0.24178 -0.20693 0.14826 0.32670 9 1PZ -0.00012 -0.24783 0.24987 -0.11107 0.38974 10 4 H 1S -0.11266 0.17851 -0.25749 0.23379 0.14536 11 5 C 1S -0.01901 -0.01250 0.01534 0.00805 -0.04581 12 1PX -0.15559 0.44863 0.19240 -0.31080 0.14302 13 1PY 0.40269 -0.07230 0.38441 -0.11538 0.06707 14 1PZ -0.16584 -0.15100 -0.08637 0.12727 0.42724 15 6 C 1S -0.01891 0.01258 -0.01537 0.00804 0.04580 16 1PX 0.15685 0.44809 0.19224 0.31098 0.14316 17 1PY 0.40286 0.07119 -0.38428 -0.11563 -0.06728 18 1PZ 0.16543 -0.15156 -0.08631 -0.12752 0.42743 19 7 H 1S -0.27088 0.09281 0.31051 0.21716 -0.04636 20 8 H 1S -0.09566 -0.32530 -0.17129 -0.27268 -0.01850 21 9 H 1S -0.09474 0.32563 0.17147 -0.27249 0.01845 22 10 H 1S -0.27114 -0.09208 -0.31069 0.21690 0.04642 11 12 13 14 15 O V V V V Eigenvalues -- -0.35901 0.01944 0.06360 0.15997 0.19576 1 1 C 1S -0.00545 0.00907 0.00684 0.27186 -0.03610 2 1PX -0.07217 -0.08604 0.09152 0.57621 -0.04526 3 1PY 0.11060 0.16868 -0.21620 -0.02083 -0.35052 4 1PZ -0.41735 -0.41335 0.49326 -0.12128 -0.20120 5 2 H 1S -0.06060 0.04696 0.06007 0.05910 0.39826 6 3 C 1S -0.00545 -0.00906 0.00690 -0.27190 -0.03573 7 1PX 0.07219 -0.08604 -0.09149 0.57621 0.04517 8 1PY 0.11071 -0.16871 -0.21611 0.02081 -0.35065 9 1PZ 0.41760 -0.41357 -0.49311 -0.12126 0.20122 10 4 H 1S -0.06053 -0.04693 0.06007 -0.05904 0.39809 11 5 C 1S 0.02274 0.02402 -0.03297 0.00363 -0.08191 12 1PX 0.07072 0.07684 0.10641 0.13597 0.01768 13 1PY 0.23476 0.23121 0.13200 0.00075 -0.29766 14 1PZ 0.49384 0.48063 0.40986 -0.03067 0.09049 15 6 C 1S 0.02276 -0.02403 -0.03296 -0.00364 -0.08179 16 1PX -0.07077 0.07689 -0.10650 0.13605 -0.01743 17 1PY 0.23474 -0.23119 0.13215 -0.00077 -0.29753 18 1PZ -0.49358 0.48043 -0.41001 -0.03075 -0.09051 19 7 H 1S -0.00859 -0.00158 -0.00260 -0.09534 -0.25160 20 8 H 1S -0.01035 0.00740 0.01027 0.21663 0.08774 21 9 H 1S -0.01036 -0.00739 0.01029 -0.21650 0.08764 22 10 H 1S -0.00857 0.00158 -0.00261 0.09524 -0.25151 16 17 18 19 20 V V V V V Eigenvalues -- 0.21085 0.21448 0.21753 0.23287 0.23334 1 1 C 1S 0.24488 -0.38986 -0.26796 -0.04133 -0.23177 2 1PX 0.04793 0.15071 0.17648 -0.22358 0.20372 3 1PY 0.29872 0.22445 0.14772 0.12015 0.04019 4 1PZ 0.07868 0.03254 0.04475 0.08842 -0.00797 5 2 H 1S -0.43682 0.15022 0.10917 -0.15071 0.18220 6 3 C 1S -0.24467 0.39238 -0.26480 0.04413 -0.23107 7 1PX 0.04808 0.15240 -0.17536 -0.22128 -0.20565 8 1PY -0.29905 -0.22544 0.14537 -0.12007 0.03922 9 1PZ 0.07878 0.03278 -0.04431 0.08797 0.00869 10 4 H 1S 0.43692 -0.15166 0.10847 0.14807 0.18322 11 5 C 1S 0.07932 -0.19084 0.09150 0.17601 0.40880 12 1PX -0.07949 0.22845 -0.44145 0.37006 0.12079 13 1PY -0.18292 -0.36142 0.12525 0.07762 0.09121 14 1PZ 0.10788 0.11569 0.04526 -0.10349 -0.05658 15 6 C 1S -0.07941 0.18994 0.09301 -0.17923 0.40698 16 1PX -0.08001 0.22478 0.44345 0.37114 -0.11727 17 1PY 0.18274 0.36030 0.12853 -0.07925 0.09079 18 1PZ 0.10796 0.11604 -0.04426 -0.10443 0.05576 19 7 H 1S 0.30276 0.13399 -0.13344 -0.08307 -0.15261 20 8 H 1S -0.04536 0.02238 0.35005 0.46144 -0.39058 21 9 H 1S 0.04492 -0.02517 0.34970 -0.45809 -0.39502 22 10 H 1S -0.30264 -0.13275 -0.13486 0.08341 -0.15225 21 22 V V Eigenvalues -- 0.23590 0.24263 1 1 C 1S -0.17994 -0.01322 2 1PX 0.11265 -0.02081 3 1PY -0.15689 -0.28359 4 1PZ -0.10933 -0.08065 5 2 H 1S 0.28005 0.20752 6 3 C 1S -0.17963 0.01335 7 1PX -0.11318 -0.02068 8 1PY -0.15738 0.28346 9 1PZ 0.10957 -0.08057 10 4 H 1S 0.28040 -0.20752 11 5 C 1S -0.20033 0.37775 12 1PX 0.07951 -0.06707 13 1PY 0.30211 -0.14894 14 1PZ -0.14636 0.06867 15 6 C 1S -0.20059 -0.37818 16 1PX -0.07829 -0.06693 17 1PY 0.30195 0.14895 18 1PZ 0.14611 0.06869 19 7 H 1S 0.42426 0.40851 20 8 H 1S 0.02411 0.16875 21 9 H 1S 0.02284 -0.16837 22 10 H 1S 0.42465 -0.40827 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10584 2 1PX -0.01170 0.97877 3 1PY 0.05839 -0.02666 1.03797 4 1PZ 0.02512 -0.00896 0.03114 0.99012 5 2 H 1S 0.56279 -0.27300 0.68022 0.32761 0.85877 6 3 C 1S 0.26143 0.46083 -0.02289 -0.10657 -0.02063 7 1PX -0.46082 -0.63717 0.02227 0.18304 0.02970 8 1PY -0.02291 -0.02231 0.09253 0.01955 0.01339 9 1PZ 0.10654 0.18301 -0.01954 0.18109 0.01621 10 4 H 1S -0.02063 -0.02970 0.01339 -0.01620 -0.00238 11 5 C 1S -0.00453 -0.01081 0.00785 0.00457 0.03268 12 1PX 0.01839 0.02877 0.00178 -0.02115 -0.04103 13 1PY 0.00050 -0.00664 -0.01071 0.01219 0.00363 14 1PZ -0.01513 0.00264 -0.03007 -0.01011 -0.07032 15 6 C 1S 0.32544 -0.30029 -0.39601 -0.09602 -0.00798 16 1PX 0.32331 -0.11364 -0.40495 0.05746 -0.00464 17 1PY 0.38978 -0.39576 -0.19139 -0.39960 -0.02167 18 1PZ 0.09259 0.05579 -0.40219 0.79958 -0.01316 19 7 H 1S 0.00429 0.01143 0.01451 0.00339 0.08891 20 8 H 1S -0.01423 -0.00119 0.00990 0.00285 -0.02232 21 9 H 1S 0.05261 0.07809 -0.00598 -0.01769 -0.01134 22 10 H 1S -0.01915 -0.02848 0.00011 0.00394 0.00639 6 7 8 9 10 6 3 C 1S 1.10588 7 1PX 0.01171 0.97877 8 1PY 0.05838 0.02667 1.03797 9 1PZ -0.02512 -0.00896 -0.03113 0.99012 10 4 H 1S 0.56280 0.27303 0.68026 -0.32751 0.85877 11 5 C 1S 0.32538 0.30026 -0.39596 0.09601 -0.00798 12 1PX -0.32333 -0.11374 0.40490 0.05735 0.00465 13 1PY 0.38977 0.39574 -0.19148 0.39957 -0.02168 14 1PZ -0.09263 0.05573 0.40218 0.79965 0.01317 15 6 C 1S -0.00453 0.01080 0.00785 -0.00457 0.03269 16 1PX -0.01839 0.02877 -0.00178 -0.02114 0.04103 17 1PY 0.00050 0.00663 -0.01070 -0.01218 0.00362 18 1PZ 0.01514 0.00262 0.03006 -0.01010 0.07030 19 7 H 1S -0.01916 0.02850 0.00012 -0.00393 0.00639 20 8 H 1S 0.05262 -0.07811 -0.00599 0.01769 -0.01135 21 9 H 1S -0.01423 0.00120 0.00990 -0.00285 -0.02230 22 10 H 1S 0.00429 -0.01144 0.01450 -0.00339 0.08889 11 12 13 14 15 11 5 C 1S 1.11922 12 1PX 0.03933 1.09647 13 1PY -0.05136 0.04583 1.06589 14 1PZ 0.00993 -0.02896 -0.02951 1.04953 15 6 C 1S -0.01062 0.01279 0.01820 0.03163 1.11918 16 1PX -0.01280 0.00768 -0.00476 -0.00018 -0.03931 17 1PY 0.01821 0.00474 0.04765 0.09509 -0.05134 18 1PZ -0.03163 -0.00015 -0.09508 -0.13933 -0.00992 19 7 H 1S 0.00228 -0.00959 -0.00111 -0.00728 0.55354 20 8 H 1S 0.00387 -0.00207 -0.00701 -0.01001 0.55677 21 9 H 1S 0.55682 0.79037 0.04306 -0.17570 0.00387 22 10 H 1S 0.55358 -0.27047 -0.68617 0.34062 0.00229 16 17 18 19 20 16 1PX 1.09651 17 1PY -0.04585 1.06590 18 1PZ -0.02897 0.02952 1.04957 19 7 H 1S 0.27040 -0.68617 -0.34073 0.84621 20 8 H 1S -0.79038 0.04296 0.17581 -0.00046 0.85116 21 9 H 1S 0.00207 -0.00701 0.01001 -0.00279 0.00860 22 10 H 1S 0.00959 -0.00111 0.00728 0.01506 -0.00279 21 22 21 9 H 1S 0.85116 22 10 H 1S -0.00051 0.84621 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10584 2 1PX 0.00000 0.97877 3 1PY 0.00000 0.00000 1.03797 4 1PZ 0.00000 0.00000 0.00000 0.99012 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85877 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 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 C 1S 1.10588 7 1PX 0.00000 0.97877 8 1PY 0.00000 0.00000 1.03797 9 1PZ 0.00000 0.00000 0.00000 0.99012 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85877 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 1.11922 12 1PX 0.00000 1.09647 13 1PY 0.00000 0.00000 1.06589 14 1PZ 0.00000 0.00000 0.00000 1.04953 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 1.11918 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 1.09651 17 1PY 0.00000 1.06590 18 1PZ 0.00000 0.00000 1.04957 19 7 H 1S 0.00000 0.00000 0.00000 0.84621 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85116 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 0.85116 22 10 H 1S 0.00000 0.84621 Gross orbital populations: 1 1 1 C 1S 1.10584 2 1PX 0.97877 3 1PY 1.03797 4 1PZ 0.99012 5 2 H 1S 0.85877 6 3 C 1S 1.10588 7 1PX 0.97877 8 1PY 1.03797 9 1PZ 0.99012 10 4 H 1S 0.85877 11 5 C 1S 1.11922 12 1PX 1.09647 13 1PY 1.06589 14 1PZ 1.04953 15 6 C 1S 1.11918 16 1PX 1.09651 17 1PY 1.06590 18 1PZ 1.04957 19 7 H 1S 0.84621 20 8 H 1S 0.85116 21 9 H 1S 0.85116 22 10 H 1S 0.84621 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.112699 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.858769 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.112737 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.858771 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.331114 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.331157 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 C 0.000000 0.000000 0.000000 0.000000 4 H 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 0.846214 0.000000 0.000000 0.000000 8 H 0.000000 0.851160 0.000000 0.000000 9 H 0.000000 0.000000 0.851163 0.000000 10 H 0.000000 0.000000 0.000000 0.846215 Mulliken charges: 1 1 C -0.112699 2 H 0.141231 3 C -0.112737 4 H 0.141229 5 C -0.331114 6 C -0.331157 7 H 0.153786 8 H 0.148840 9 H 0.148837 10 H 0.153785 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028532 3 C 0.028491 5 C -0.028492 6 C -0.028531 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.1421 Z= 0.0001 Tot= 0.1421 N-N= 7.061278275079D+01 E-N=-1.143457259051D+02 KE=-1.311242803907D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034351 -1.013654 2 O -0.942001 -0.919928 3 O -0.802805 -0.789234 4 O -0.683130 -0.673595 5 O -0.614249 -0.577733 6 O -0.544811 -0.475391 7 O -0.536713 -0.498289 8 O -0.471850 -0.460865 9 O -0.434989 -0.423340 10 O -0.413343 -0.383749 11 O -0.359012 -0.340437 12 V 0.019443 -0.241450 13 V 0.063596 -0.213467 14 V 0.159966 -0.164492 15 V 0.195757 -0.190116 16 V 0.210847 -0.215616 17 V 0.214475 -0.145308 18 V 0.217532 -0.160827 19 V 0.232873 -0.178413 20 V 0.233342 -0.205640 21 V 0.235898 -0.192217 22 V 0.242630 -0.194986 Total kinetic energy from orbitals=-1.311242803907D+01 1|1| IMPERIAL COLLEGE-CHWS-285|FOpt|RPM6|ZDO|C4H6|ZW4415|08-Mar-2018|0 ||# opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop =full||Title Card Required||0,1|C,0.0261556587,0.9143810763,-0.1506736 686|H,-0.4601934744,1.8177549776,-0.529545718|C,-0.873895759,-0.237712 3839,0.0105082263|H,-1.8426148166,0.0050120148,0.4564575034|C,-0.57009 73159,-1.4820514378,-0.3602333222|C,1.3259385931,0.8954987726,0.145932 6706|H,1.8371594172,0.0237366025,0.5300752737|H,1.9720751484,1.7535219 669,0.0321153183|H,-1.2465772952,-2.3161536414,-0.2451215671|H,0.37347 51037,-1.7558880375,-0.8114123764||Version=EM64W-G09RevD.01|State=1-A| HF=0.0464523|RMSD=7.058e-009|RMSF=4.177e-005|Dipole=-0.0438432,0.03462 31,0.0019983|PG=C01 [X(C4H6)]||@ WHEN HAVING A MEETING OF THE MINDS, MAKE SURE YOU HAVE THE EQUIPMENT FOR IT. Job cpu time: 0 days 0 hours 1 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 18:14:50 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_diene_OPT_PM6_4.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0261556587,0.9143810763,-0.1506736686 H,0,-0.4601934744,1.8177549776,-0.529545718 C,0,-0.873895759,-0.2377123839,0.0105082263 H,0,-1.8426148166,0.0050120148,0.4564575034 C,0,-0.5700973159,-1.4820514378,-0.3602333222 C,0,1.3259385931,0.8954987726,0.1459326706 H,0,1.8371594172,0.0237366025,0.5300752737 H,0,1.9720751484,1.7535219669,0.0321153183 H,0,-1.2465772952,-2.3161536414,-0.2451215671 H,0,0.3734751037,-1.7558880375,-0.8114123764 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0937 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4708 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3333 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0937 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.3335 calculate D2E/DX2 analytically ! ! R6 R(5,9) 1.0801 calculate D2E/DX2 analytically ! ! R7 R(5,10) 1.0811 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0811 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0801 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.3827 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 121.4837 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 124.1292 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 114.3836 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 124.1286 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 121.4832 calculate D2E/DX2 analytically ! ! A7 A(3,5,9) 123.2514 calculate D2E/DX2 analytically ! ! A8 A(3,5,10) 123.4505 calculate D2E/DX2 analytically ! ! A9 A(9,5,10) 113.2969 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 123.464 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 123.262 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 113.2728 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -43.0349 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 136.1986 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) 136.2087 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) -44.5578 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) 179.4554 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) -0.1196 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) 0.2633 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) -179.3117 calculate D2E/DX2 analytically ! ! D9 D(1,3,5,9) -179.2996 calculate D2E/DX2 analytically ! ! D10 D(1,3,5,10) 0.2746 calculate D2E/DX2 analytically ! ! D11 D(4,3,5,9) -0.1182 calculate D2E/DX2 analytically ! ! D12 D(4,3,5,10) 179.4561 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026156 0.914381 -0.150674 2 1 0 -0.460193 1.817755 -0.529546 3 6 0 -0.873896 -0.237712 0.010508 4 1 0 -1.842615 0.005012 0.456458 5 6 0 -0.570097 -1.482051 -0.360233 6 6 0 1.325939 0.895499 0.145933 7 1 0 1.837159 0.023737 0.530075 8 1 0 1.972075 1.753522 0.032115 9 1 0 -1.246577 -2.316154 -0.245122 10 1 0 0.373475 -1.755888 -0.811412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093693 0.000000 3 C 1.470847 2.165122 0.000000 4 H 2.165147 2.483813 1.093710 0.000000 5 C 2.478371 3.305975 1.333463 2.120765 0.000000 6 C 1.333329 2.120636 2.478261 3.305922 3.082840 7 H 2.129883 3.101472 2.772747 3.680558 2.975724 8 H 2.127010 2.497102 3.473475 4.217726 4.133463 9 H 3.473489 4.217641 2.127006 2.497055 1.080094 10 H 2.772642 3.680404 2.129870 3.101502 1.081147 6 7 8 9 10 6 C 0.000000 7 H 1.081148 0.000000 8 H 1.080116 1.805083 0.000000 9 H 4.133458 3.947841 5.196041 0.000000 10 H 2.975491 2.666275 3.947533 1.805312 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.719517 0.543410 0.152205 2 1 0 -1.085618 1.470094 0.603191 3 6 0 0.719479 0.543428 -0.152234 4 1 0 1.085611 1.470190 -0.603079 5 6 0 1.538051 -0.477973 0.102331 6 6 0 -1.537989 -0.477908 -0.102319 7 1 0 -1.212434 -1.404379 -0.554586 8 1 0 -2.595339 -0.458715 0.117436 9 1 0 2.595396 -0.458506 -0.117315 10 1 0 1.212241 -1.404422 0.554457 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5067187 5.5966705 4.6182955 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.359689905881 1.026895213293 0.287624898411 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 -2.051521531032 2.778075514116 1.139866340483 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C3 Shell 3 SP 6 bf 6 - 9 1.359618100155 1.026929563312 -0.287679648022 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 10 - 10 2.051508410419 2.778255629998 -1.139654724493 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 C5 Shell 5 SP 6 bf 11 - 14 2.906494640794 -0.903238385534 0.193376819446 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 -2.906377820426 -0.903114712679 -0.193354687276 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 -2.291167442222 -2.653892160648 -1.048016228438 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 -4.904480826524 -0.866844909024 0.221921099015 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 4.904587781261 -0.866451250183 -0.221693313384 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 2.290803520247 -2.653972894608 1.047772531463 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 70.6127827508 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: "\\icnas3.cc.ic.ac.uk\zw4415\Year 3\computational\ZW4415_EX1_diene_OPT_PM6_4.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) = 0.464523119367E-01 A.U. after 2 cycles NFock= 1 Conv=0.13D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.63D-01 Max=3.20D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.16D-02 Max=2.32D-01 NDo= 33 LinEq1: Iter= 2 NonCon= 33 RMS=7.15D-03 Max=3.10D-02 NDo= 33 LinEq1: Iter= 3 NonCon= 33 RMS=8.50D-04 Max=3.60D-03 NDo= 33 LinEq1: Iter= 4 NonCon= 33 RMS=7.13D-05 Max=2.78D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=8.87D-06 Max=3.00D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=9.74D-07 Max=3.43D-06 NDo= 33 LinEq1: Iter= 7 NonCon= 13 RMS=1.53D-07 Max=4.93D-07 NDo= 33 LinEq1: Iter= 8 NonCon= 1 RMS=1.49D-08 Max=6.73D-08 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=1.82D-09 Max=8.87D-09 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.67 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 -- -1.03435 -0.94200 -0.80280 -0.68313 -0.61425 Alpha occ. eigenvalues -- -0.54481 -0.53671 -0.47185 -0.43499 -0.41334 Alpha occ. eigenvalues -- -0.35901 Alpha virt. eigenvalues -- 0.01944 0.06360 0.15997 0.19576 0.21085 Alpha virt. eigenvalues -- 0.21448 0.21753 0.23287 0.23334 0.23590 Alpha virt. eigenvalues -- 0.24263 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03435 -0.94200 -0.80280 -0.68313 -0.61425 1 1 C 1S 0.50845 -0.32394 -0.28412 -0.30960 -0.00222 2 1PX 0.05416 0.22630 -0.23233 0.14602 -0.29127 3 1PY -0.08935 0.10316 -0.23138 -0.13395 0.30492 4 1PZ -0.03970 0.01369 -0.01217 -0.12957 0.11793 5 2 H 1S 0.18136 -0.13797 -0.19880 -0.27757 0.26567 6 3 C 1S 0.50826 0.32422 -0.28408 0.30969 -0.00222 7 1PX -0.05428 0.22624 0.23235 0.14592 0.29127 8 1PY -0.08929 -0.10317 -0.23136 0.13403 0.30491 9 1PZ 0.03970 0.01371 0.01214 -0.12954 -0.11786 10 4 H 1S 0.18128 0.13808 -0.19877 0.27763 0.26564 11 5 C 1S 0.36772 0.47765 0.37308 -0.22783 0.04138 12 1PX -0.11683 -0.02855 0.10595 -0.12936 0.34822 13 1PY 0.10336 0.09712 -0.13110 0.29619 0.14083 14 1PZ -0.02204 -0.02768 0.01881 -0.11759 -0.09466 15 6 C 1S 0.36797 -0.47748 0.37306 0.22777 0.04137 16 1PX 0.11687 -0.02848 -0.10600 -0.12938 -0.34822 17 1PY 0.10344 -0.09707 -0.13117 -0.29627 0.14077 18 1PZ 0.02206 -0.02767 -0.01883 -0.11763 0.09470 19 7 H 1S 0.14543 -0.17409 0.22757 0.26516 -0.14754 20 8 H 1S 0.12220 -0.21091 0.22885 0.17466 0.25332 21 9 H 1S 0.12212 0.21097 0.22883 -0.17465 0.25334 22 10 H 1S 0.14537 0.17416 0.22754 -0.26512 -0.14760 6 7 8 9 10 O O O O O Eigenvalues -- -0.54481 -0.53671 -0.47185 -0.43499 -0.41334 1 1 C 1S 0.00866 0.05359 0.08178 -0.05073 -0.02540 2 1PX -0.31042 -0.04353 0.06043 -0.40082 0.08559 3 1PY -0.30680 -0.24089 0.20672 0.14841 -0.32673 4 1PZ -0.00062 -0.24790 0.24979 0.11117 0.38994 5 2 H 1S -0.11328 -0.17824 0.25728 0.23398 -0.14527 6 3 C 1S 0.00860 -0.05363 -0.08174 -0.05081 0.02536 7 1PX 0.31035 -0.04448 0.06010 0.40086 0.08559 8 1PY -0.30603 0.24178 -0.20693 0.14826 0.32670 9 1PZ -0.00012 -0.24783 0.24987 -0.11107 0.38974 10 4 H 1S -0.11266 0.17851 -0.25749 0.23379 0.14536 11 5 C 1S -0.01901 -0.01250 0.01534 0.00805 -0.04581 12 1PX -0.15559 0.44863 0.19240 -0.31080 0.14302 13 1PY 0.40269 -0.07230 0.38441 -0.11538 0.06707 14 1PZ -0.16584 -0.15100 -0.08637 0.12727 0.42724 15 6 C 1S -0.01891 0.01258 -0.01537 0.00804 0.04580 16 1PX 0.15685 0.44809 0.19224 0.31098 0.14316 17 1PY 0.40286 0.07119 -0.38428 -0.11563 -0.06728 18 1PZ 0.16543 -0.15156 -0.08631 -0.12752 0.42743 19 7 H 1S -0.27088 0.09281 0.31051 0.21716 -0.04636 20 8 H 1S -0.09566 -0.32530 -0.17129 -0.27268 -0.01850 21 9 H 1S -0.09474 0.32563 0.17147 -0.27249 0.01845 22 10 H 1S -0.27114 -0.09208 -0.31069 0.21690 0.04642 11 12 13 14 15 O V V V V Eigenvalues -- -0.35901 0.01944 0.06360 0.15997 0.19576 1 1 C 1S -0.00545 0.00907 0.00684 0.27186 -0.03610 2 1PX -0.07217 -0.08604 0.09152 0.57621 -0.04526 3 1PY 0.11060 0.16868 -0.21620 -0.02083 -0.35052 4 1PZ -0.41735 -0.41335 0.49326 -0.12128 -0.20120 5 2 H 1S -0.06060 0.04696 0.06007 0.05910 0.39826 6 3 C 1S -0.00545 -0.00906 0.00690 -0.27190 -0.03573 7 1PX 0.07219 -0.08604 -0.09149 0.57621 0.04517 8 1PY 0.11071 -0.16871 -0.21611 0.02081 -0.35065 9 1PZ 0.41760 -0.41357 -0.49311 -0.12126 0.20122 10 4 H 1S -0.06053 -0.04693 0.06007 -0.05904 0.39809 11 5 C 1S 0.02274 0.02402 -0.03297 0.00363 -0.08191 12 1PX 0.07072 0.07684 0.10641 0.13597 0.01768 13 1PY 0.23476 0.23121 0.13200 0.00075 -0.29766 14 1PZ 0.49384 0.48063 0.40986 -0.03067 0.09049 15 6 C 1S 0.02276 -0.02403 -0.03296 -0.00364 -0.08179 16 1PX -0.07077 0.07689 -0.10650 0.13605 -0.01743 17 1PY 0.23474 -0.23119 0.13215 -0.00077 -0.29753 18 1PZ -0.49358 0.48043 -0.41001 -0.03075 -0.09051 19 7 H 1S -0.00859 -0.00158 -0.00260 -0.09534 -0.25160 20 8 H 1S -0.01035 0.00740 0.01027 0.21663 0.08774 21 9 H 1S -0.01036 -0.00739 0.01029 -0.21650 0.08764 22 10 H 1S -0.00857 0.00158 -0.00261 0.09524 -0.25151 16 17 18 19 20 V V V V V Eigenvalues -- 0.21085 0.21448 0.21753 0.23287 0.23334 1 1 C 1S 0.24488 -0.38986 -0.26796 -0.04133 -0.23177 2 1PX 0.04793 0.15071 0.17648 -0.22358 0.20372 3 1PY 0.29872 0.22445 0.14772 0.12015 0.04019 4 1PZ 0.07868 0.03254 0.04475 0.08842 -0.00797 5 2 H 1S -0.43682 0.15022 0.10917 -0.15071 0.18220 6 3 C 1S -0.24467 0.39238 -0.26480 0.04413 -0.23107 7 1PX 0.04808 0.15240 -0.17536 -0.22127 -0.20565 8 1PY -0.29905 -0.22544 0.14537 -0.12007 0.03922 9 1PZ 0.07878 0.03278 -0.04431 0.08797 0.00869 10 4 H 1S 0.43692 -0.15166 0.10847 0.14807 0.18322 11 5 C 1S 0.07932 -0.19084 0.09150 0.17601 0.40880 12 1PX -0.07949 0.22845 -0.44145 0.37006 0.12079 13 1PY -0.18292 -0.36142 0.12525 0.07762 0.09121 14 1PZ 0.10788 0.11569 0.04526 -0.10349 -0.05658 15 6 C 1S -0.07941 0.18994 0.09301 -0.17923 0.40698 16 1PX -0.08001 0.22478 0.44345 0.37114 -0.11727 17 1PY 0.18274 0.36030 0.12853 -0.07925 0.09079 18 1PZ 0.10796 0.11604 -0.04426 -0.10443 0.05576 19 7 H 1S 0.30276 0.13399 -0.13344 -0.08307 -0.15262 20 8 H 1S -0.04536 0.02238 0.35005 0.46144 -0.39058 21 9 H 1S 0.04492 -0.02517 0.34970 -0.45809 -0.39503 22 10 H 1S -0.30264 -0.13275 -0.13486 0.08341 -0.15225 21 22 V V Eigenvalues -- 0.23590 0.24263 1 1 C 1S -0.17994 -0.01322 2 1PX 0.11265 -0.02081 3 1PY -0.15689 -0.28359 4 1PZ -0.10933 -0.08065 5 2 H 1S 0.28005 0.20752 6 3 C 1S -0.17963 0.01335 7 1PX -0.11318 -0.02068 8 1PY -0.15738 0.28346 9 1PZ 0.10957 -0.08057 10 4 H 1S 0.28040 -0.20752 11 5 C 1S -0.20033 0.37775 12 1PX 0.07951 -0.06707 13 1PY 0.30211 -0.14894 14 1PZ -0.14636 0.06867 15 6 C 1S -0.20059 -0.37818 16 1PX -0.07829 -0.06693 17 1PY 0.30195 0.14895 18 1PZ 0.14611 0.06869 19 7 H 1S 0.42426 0.40851 20 8 H 1S 0.02411 0.16875 21 9 H 1S 0.02284 -0.16837 22 10 H 1S 0.42465 -0.40827 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10584 2 1PX -0.01170 0.97877 3 1PY 0.05839 -0.02666 1.03797 4 1PZ 0.02512 -0.00896 0.03114 0.99012 5 2 H 1S 0.56279 -0.27300 0.68022 0.32761 0.85877 6 3 C 1S 0.26143 0.46083 -0.02289 -0.10657 -0.02063 7 1PX -0.46082 -0.63717 0.02227 0.18304 0.02970 8 1PY -0.02291 -0.02231 0.09253 0.01955 0.01339 9 1PZ 0.10654 0.18301 -0.01954 0.18109 0.01621 10 4 H 1S -0.02063 -0.02970 0.01339 -0.01620 -0.00238 11 5 C 1S -0.00453 -0.01081 0.00785 0.00457 0.03268 12 1PX 0.01839 0.02877 0.00178 -0.02115 -0.04103 13 1PY 0.00050 -0.00664 -0.01071 0.01219 0.00363 14 1PZ -0.01513 0.00264 -0.03007 -0.01011 -0.07032 15 6 C 1S 0.32544 -0.30029 -0.39601 -0.09602 -0.00798 16 1PX 0.32331 -0.11364 -0.40495 0.05746 -0.00464 17 1PY 0.38978 -0.39576 -0.19139 -0.39960 -0.02167 18 1PZ 0.09259 0.05579 -0.40219 0.79958 -0.01316 19 7 H 1S 0.00429 0.01143 0.01451 0.00339 0.08891 20 8 H 1S -0.01423 -0.00119 0.00990 0.00285 -0.02232 21 9 H 1S 0.05261 0.07809 -0.00598 -0.01769 -0.01134 22 10 H 1S -0.01915 -0.02848 0.00011 0.00394 0.00639 6 7 8 9 10 6 3 C 1S 1.10588 7 1PX 0.01171 0.97877 8 1PY 0.05838 0.02667 1.03797 9 1PZ -0.02512 -0.00896 -0.03113 0.99012 10 4 H 1S 0.56280 0.27303 0.68026 -0.32751 0.85877 11 5 C 1S 0.32538 0.30026 -0.39596 0.09601 -0.00798 12 1PX -0.32333 -0.11374 0.40490 0.05735 0.00465 13 1PY 0.38977 0.39574 -0.19148 0.39957 -0.02168 14 1PZ -0.09263 0.05573 0.40218 0.79965 0.01317 15 6 C 1S -0.00453 0.01080 0.00785 -0.00457 0.03269 16 1PX -0.01839 0.02877 -0.00178 -0.02114 0.04103 17 1PY 0.00050 0.00663 -0.01070 -0.01218 0.00362 18 1PZ 0.01514 0.00262 0.03006 -0.01010 0.07030 19 7 H 1S -0.01916 0.02850 0.00012 -0.00393 0.00639 20 8 H 1S 0.05262 -0.07811 -0.00599 0.01769 -0.01135 21 9 H 1S -0.01423 0.00120 0.00990 -0.00285 -0.02230 22 10 H 1S 0.00429 -0.01144 0.01450 -0.00339 0.08889 11 12 13 14 15 11 5 C 1S 1.11922 12 1PX 0.03933 1.09647 13 1PY -0.05136 0.04583 1.06589 14 1PZ 0.00993 -0.02896 -0.02951 1.04953 15 6 C 1S -0.01062 0.01279 0.01820 0.03163 1.11918 16 1PX -0.01280 0.00768 -0.00476 -0.00018 -0.03931 17 1PY 0.01821 0.00474 0.04765 0.09509 -0.05134 18 1PZ -0.03163 -0.00015 -0.09508 -0.13933 -0.00992 19 7 H 1S 0.00228 -0.00959 -0.00111 -0.00728 0.55354 20 8 H 1S 0.00387 -0.00207 -0.00701 -0.01001 0.55677 21 9 H 1S 0.55682 0.79037 0.04306 -0.17570 0.00387 22 10 H 1S 0.55358 -0.27047 -0.68617 0.34062 0.00229 16 17 18 19 20 16 1PX 1.09651 17 1PY -0.04585 1.06590 18 1PZ -0.02897 0.02952 1.04957 19 7 H 1S 0.27040 -0.68617 -0.34073 0.84621 20 8 H 1S -0.79038 0.04296 0.17581 -0.00046 0.85116 21 9 H 1S 0.00207 -0.00701 0.01001 -0.00279 0.00860 22 10 H 1S 0.00959 -0.00111 0.00728 0.01506 -0.00279 21 22 21 9 H 1S 0.85116 22 10 H 1S -0.00051 0.84621 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10584 2 1PX 0.00000 0.97877 3 1PY 0.00000 0.00000 1.03797 4 1PZ 0.00000 0.00000 0.00000 0.99012 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85877 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 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 C 1S 1.10588 7 1PX 0.00000 0.97877 8 1PY 0.00000 0.00000 1.03797 9 1PZ 0.00000 0.00000 0.00000 0.99012 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.85877 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 1.11922 12 1PX 0.00000 1.09647 13 1PY 0.00000 0.00000 1.06589 14 1PZ 0.00000 0.00000 0.00000 1.04953 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 1.11918 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 1.09651 17 1PY 0.00000 1.06590 18 1PZ 0.00000 0.00000 1.04957 19 7 H 1S 0.00000 0.00000 0.00000 0.84621 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.85116 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 0.85116 22 10 H 1S 0.00000 0.84621 Gross orbital populations: 1 1 1 C 1S 1.10584 2 1PX 0.97877 3 1PY 1.03797 4 1PZ 0.99012 5 2 H 1S 0.85877 6 3 C 1S 1.10588 7 1PX 0.97877 8 1PY 1.03797 9 1PZ 0.99012 10 4 H 1S 0.85877 11 5 C 1S 1.11922 12 1PX 1.09647 13 1PY 1.06589 14 1PZ 1.04953 15 6 C 1S 1.11918 16 1PX 1.09651 17 1PY 1.06590 18 1PZ 1.04957 19 7 H 1S 0.84621 20 8 H 1S 0.85116 21 9 H 1S 0.85116 22 10 H 1S 0.84621 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.112699 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.858769 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.112737 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.858772 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.331114 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.331157 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 C 0.000000 0.000000 0.000000 0.000000 4 H 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 0.846214 0.000000 0.000000 0.000000 8 H 0.000000 0.851160 0.000000 0.000000 9 H 0.000000 0.000000 0.851163 0.000000 10 H 0.000000 0.000000 0.000000 0.846215 Mulliken charges: 1 1 C -0.112699 2 H 0.141231 3 C -0.112737 4 H 0.141228 5 C -0.331114 6 C -0.331157 7 H 0.153786 8 H 0.148840 9 H 0.148837 10 H 0.153785 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028532 3 C 0.028491 5 C -0.028492 6 C -0.028531 APT charges: 1 1 C -0.085353 2 H 0.149146 3 C -0.085426 4 H 0.149149 5 C -0.427405 6 C -0.427463 7 H 0.168147 8 H 0.195529 9 H 0.195523 10 H 0.168134 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.063793 3 C 0.063724 5 C -0.063747 6 C -0.063787 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= 0.1421 Z= 0.0001 Tot= 0.1421 N-N= 7.061278275079D+01 E-N=-1.143457259080D+02 KE=-1.311242803837D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034351 -1.013654 2 O -0.942001 -0.919928 3 O -0.802805 -0.789234 4 O -0.683130 -0.673595 5 O -0.614249 -0.577733 6 O -0.544811 -0.475391 7 O -0.536713 -0.498289 8 O -0.471850 -0.460865 9 O -0.434989 -0.423340 10 O -0.413343 -0.383749 11 O -0.359012 -0.340437 12 V 0.019443 -0.241450 13 V 0.063596 -0.213467 14 V 0.159966 -0.164492 15 V 0.195757 -0.190116 16 V 0.210847 -0.215616 17 V 0.214475 -0.145308 18 V 0.217532 -0.160827 19 V 0.232873 -0.178413 20 V 0.233342 -0.205640 21 V 0.235898 -0.192217 22 V 0.242630 -0.194986 Total kinetic energy from orbitals=-1.311242803837D+01 Exact polarizability: 50.179 -0.002 36.610 3.202 -0.001 11.228 Approx polarizability: 30.354 -0.001 29.175 1.593 0.000 7.188 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -8.8465 -5.6152 -1.4405 0.0493 0.1330 0.5825 Low frequencies --- 77.9181 281.9962 431.3632 Diagonal vibrational polarizability: 1.8284938 2.9899483 5.6206277 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 -- 77.9100 281.9961 431.3632 Red. masses -- 1.6801 2.2355 1.3830 Frc consts -- 0.0060 0.1047 0.1516 IR Inten -- 0.1981 0.7315 7.4291 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 0.11 -0.02 -0.08 -0.08 -0.05 0.07 0.07 2 1 0.15 -0.17 0.44 0.03 0.04 -0.24 -0.12 0.16 -0.20 3 6 -0.02 -0.06 -0.11 0.02 -0.08 0.08 -0.05 -0.07 0.07 4 1 -0.15 -0.17 -0.44 -0.03 0.04 0.24 -0.12 -0.16 -0.20 5 6 0.07 0.06 0.08 0.20 0.05 -0.02 0.04 -0.02 -0.04 6 6 -0.07 0.06 -0.08 -0.20 0.05 0.02 0.04 0.02 -0.04 7 1 -0.17 0.18 -0.39 -0.38 -0.11 0.22 0.27 -0.07 0.29 8 1 -0.04 0.05 0.07 -0.22 0.35 -0.07 -0.04 0.02 -0.49 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 0.06 0.29 4 5 6 A A A Frequencies -- 601.7020 675.2239 915.4049 Red. masses -- 1.7112 1.3261 1.5076 Frc consts -- 0.3650 0.3562 0.7443 IR Inten -- 1.8436 0.5715 4.9911 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.14 -0.02 0.03 -0.02 0.11 0.08 -0.01 -0.02 2 1 0.02 0.12 0.07 0.08 0.01 0.08 -0.02 -0.06 0.03 3 6 -0.09 -0.14 -0.02 -0.03 -0.02 -0.11 -0.08 -0.01 0.02 4 1 0.02 -0.12 0.07 -0.08 0.01 -0.08 0.02 -0.06 -0.03 5 6 0.05 -0.03 0.02 -0.02 0.02 0.00 -0.12 -0.01 0.03 6 6 0.05 0.03 0.02 0.02 0.02 0.00 0.12 -0.01 -0.03 7 1 0.26 0.24 -0.28 0.15 -0.12 0.36 -0.36 -0.16 0.02 8 1 0.11 -0.38 0.29 -0.08 0.17 -0.52 0.14 0.52 0.16 9 1 0.11 0.38 0.29 0.08 0.17 0.52 -0.14 0.52 -0.16 10 1 0.27 -0.24 -0.28 -0.15 -0.12 -0.36 0.36 -0.16 -0.02 7 8 9 A A A Frequencies -- 935.2709 972.8910 1038.6738 Red. masses -- 1.1660 1.3857 1.5458 Frc consts -- 0.6009 0.7727 0.9826 IR Inten -- 28.9742 4.7942 38.7683 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.07 -0.05 0.05 -0.11 -0.07 0.08 0.00 2 1 0.20 -0.19 0.54 0.05 -0.26 0.60 -0.19 -0.08 0.20 3 6 -0.01 -0.02 -0.07 0.05 0.05 0.11 -0.07 -0.08 0.00 4 1 0.20 0.19 0.54 -0.05 -0.26 -0.60 -0.19 0.08 0.20 5 6 -0.01 0.00 0.03 0.01 -0.02 -0.02 0.10 0.03 -0.04 6 6 -0.01 0.00 0.03 -0.01 -0.02 0.02 0.10 -0.03 -0.04 7 1 0.15 -0.05 0.22 0.00 -0.10 0.20 -0.34 -0.20 0.09 8 1 -0.06 -0.03 -0.23 -0.03 0.02 -0.08 0.12 0.42 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 -- 1045.1577 1046.8513 1136.8337 Red. masses -- 1.3421 1.3380 1.6101 Frc consts -- 0.8638 0.8639 1.2260 IR Inten -- 18.0812 134.8336 0.0672 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.03 -0.01 0.02 -0.03 0.11 -0.06 -0.09 2 1 0.02 0.00 0.02 -0.02 0.02 -0.04 0.61 0.11 0.00 3 6 0.00 -0.01 -0.03 -0.01 -0.02 -0.03 -0.11 -0.06 0.09 4 1 -0.02 0.00 -0.02 -0.02 -0.02 -0.04 -0.61 0.11 0.00 5 6 0.02 0.04 0.11 0.03 0.05 0.10 -0.02 0.05 -0.02 6 6 -0.02 0.04 -0.11 0.03 -0.05 0.10 0.02 0.05 0.02 7 1 0.09 -0.19 0.46 -0.13 0.18 -0.46 0.27 0.12 0.00 8 1 0.09 -0.18 0.43 -0.08 0.21 -0.42 0.04 -0.04 0.01 9 1 -0.09 -0.18 -0.44 -0.07 -0.21 -0.41 -0.04 -0.04 -0.01 10 1 -0.09 -0.20 -0.46 -0.13 -0.17 -0.46 -0.27 0.12 0.00 13 14 15 A A A Frequencies -- 1259.2603 1285.9156 1328.6564 Red. masses -- 1.1428 1.3876 1.0873 Frc consts -- 1.0677 1.3519 1.1309 IR Inten -- 0.3150 0.2157 10.9104 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.03 -0.10 0.05 0.03 0.03 0.03 0.00 2 1 0.60 0.28 -0.03 0.50 0.29 -0.01 -0.14 -0.04 0.02 3 6 -0.04 -0.01 0.03 0.10 0.05 -0.03 0.03 -0.03 0.00 4 1 0.60 -0.28 -0.03 -0.50 0.29 0.01 -0.14 0.04 0.02 5 6 0.01 0.05 -0.03 -0.02 -0.06 0.02 0.02 -0.03 0.01 6 6 0.01 -0.05 -0.03 0.02 -0.06 -0.02 0.02 0.03 0.01 7 1 -0.19 -0.12 -0.01 -0.33 -0.16 -0.02 -0.46 -0.15 0.04 8 1 0.00 -0.04 -0.02 -0.01 -0.08 -0.03 -0.03 -0.46 -0.18 9 1 0.00 0.04 -0.02 0.01 -0.08 0.03 -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 -- 1350.5089 1778.5594 1789.4872 Red. masses -- 1.2719 8.4051 9.0909 Frc consts -- 1.3668 15.6651 17.1520 IR Inten -- 24.4933 2.3305 0.9411 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 -0.02 0.26 0.32 0.06 0.38 0.29 0.05 2 1 -0.09 -0.06 0.00 -0.23 0.05 0.10 0.00 0.20 0.09 3 6 -0.08 0.00 0.02 0.28 -0.34 0.07 -0.37 0.28 -0.04 4 1 0.09 -0.06 0.00 -0.23 -0.06 0.10 -0.02 0.20 -0.09 5 6 -0.03 0.06 -0.02 -0.25 0.31 -0.07 0.23 -0.28 0.07 6 6 0.03 0.06 0.02 -0.23 -0.29 -0.07 -0.25 -0.29 -0.08 7 1 -0.42 -0.12 0.04 0.10 -0.16 -0.10 0.11 -0.18 -0.08 8 1 -0.02 -0.49 -0.20 -0.20 0.03 0.08 -0.20 0.00 0.03 9 1 0.02 -0.49 0.20 -0.21 -0.03 0.08 0.19 -0.01 -0.02 10 1 0.43 -0.12 -0.04 0.11 0.17 -0.10 -0.10 -0.17 0.07 19 20 21 A A A Frequencies -- 2721.6439 2723.6707 2746.7015 Red. masses -- 1.0804 1.0833 1.0828 Frc consts -- 4.7151 4.7350 4.8130 IR Inten -- 34.5600 0.0624 73.4100 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 0.00 -0.02 -0.01 -0.02 0.04 0.02 2 1 0.13 -0.33 -0.16 -0.11 0.29 0.14 0.19 -0.50 -0.24 3 6 -0.01 -0.02 0.01 0.00 -0.02 0.01 -0.02 -0.04 0.02 4 1 0.13 0.33 -0.16 0.12 0.29 -0.14 0.19 0.51 -0.24 5 6 0.04 0.03 -0.02 0.04 0.03 -0.02 -0.03 -0.02 0.01 6 6 0.04 -0.03 -0.02 -0.04 0.03 0.02 -0.03 0.02 0.01 7 1 -0.11 0.39 0.18 0.11 -0.39 -0.18 0.05 -0.21 -0.10 8 1 -0.39 -0.02 0.07 0.42 0.02 -0.08 0.29 0.01 -0.05 9 1 -0.38 0.02 0.07 -0.42 0.02 0.08 0.29 -0.01 -0.05 10 1 -0.11 -0.38 0.18 -0.11 -0.39 0.18 0.05 0.21 -0.10 22 23 24 A A A Frequencies -- 2752.7738 2784.5608 2790.5955 Red. masses -- 1.0853 1.0550 1.0544 Frc consts -- 4.8456 4.8196 4.8380 IR Inten -- 128.3746 140.8790 74.7186 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.20 0.53 0.26 -0.01 0.04 0.02 0.00 -0.02 -0.01 3 6 -0.01 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.20 0.52 -0.25 -0.01 -0.04 0.02 0.00 -0.02 0.01 5 6 -0.03 -0.02 0.01 -0.03 0.04 -0.01 -0.03 0.03 -0.01 6 6 0.03 -0.02 -0.01 -0.03 -0.03 -0.01 0.03 0.04 0.01 7 1 -0.05 0.20 0.09 -0.15 0.42 0.21 0.15 -0.43 -0.21 8 1 -0.24 -0.01 0.05 0.49 -0.01 -0.10 -0.49 0.01 0.10 9 1 0.24 -0.01 -0.04 0.49 0.01 -0.10 0.49 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 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 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 -- 83.91523 322.46694 390.78080 X 0.99998 0.00001 -0.00663 Y -0.00001 1.00000 0.00001 Z 0.00663 -0.00001 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03216 0.26860 0.22164 Rotational constants (GHZ): 21.50672 5.59667 4.61830 Zero-point vibrational energy 206186.0 (Joules/Mol) 49.27964 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 112.09 405.73 620.63 865.71 971.50 (Kelvin) 1317.06 1345.64 1399.77 1494.42 1503.75 1506.18 1635.65 1811.79 1850.14 1911.64 1943.08 2558.95 2574.67 3915.83 3918.75 3951.89 3960.62 4006.36 4015.04 Zero-point correction= 0.078532 (Hartree/Particle) Thermal correction to Energy= 0.083449 Thermal correction to Enthalpy= 0.084393 Thermal correction to Gibbs Free Energy= 0.051314 Sum of electronic and zero-point Energies= 0.124984 Sum of electronic and thermal Energies= 0.129901 Sum of electronic and thermal Enthalpies= 0.130845 Sum of electronic and thermal Free Energies= 0.097767 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.365 16.168 69.620 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.873 Vibrational 50.588 10.206 7.863 Vibration 1 0.599 1.964 3.943 Vibration 2 0.681 1.707 1.522 Vibration 3 0.792 1.402 0.854 Vibration 4 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.249541D-23 -23.602858 -54.347589 Total V=0 0.330620D+13 12.519329 28.826819 Vib (Bot) 0.434064D-35 -35.362446 -81.425041 Vib (Bot) 1 0.264420D+01 0.422294 0.972368 Vib (Bot) 2 0.681069D+00 -0.166809 -0.384092 Vib (Bot) 3 0.403496D+00 -0.394161 -0.907589 Vib (Bot) 4 0.247728D+00 -0.606025 -1.395425 Vib (V=0) 0.575096D+01 0.759741 1.749367 Vib (V=0) 1 0.319106D+01 0.503934 1.160352 Vib (V=0) 2 0.134490D+01 0.128690 0.296319 Vib (V=0) 3 0.114250D+01 0.057857 0.133221 Vib (V=0) 4 0.105800D+01 0.024488 0.056385 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368109D+05 4.565976 10.513548 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000132399 -0.000056918 -0.000021387 2 1 -0.000020136 0.000022607 -0.000006157 3 6 0.000037962 -0.000003063 -0.000019377 4 1 -0.000011705 0.000005515 0.000004039 5 6 -0.000010803 0.000044696 0.000040279 6 6 0.000150231 0.000009141 0.000006374 7 1 0.000000713 0.000001318 0.000005923 8 1 -0.000000857 0.000011812 0.000016228 9 1 0.000001456 -0.000015103 -0.000020220 10 1 -0.000014463 -0.000020005 -0.000005703 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150231 RMS 0.000041770 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000152342 RMS 0.000032477 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 0.01926 0.02098 0.02550 0.02714 Eigenvalues --- 0.04660 0.04744 0.08558 0.08610 0.10478 Eigenvalues --- 0.10543 0.10952 0.11243 0.13362 0.14030 Eigenvalues --- 0.26894 0.26928 0.27515 0.27649 0.28097 Eigenvalues --- 0.28164 0.42680 0.77732 0.78898 Angle between quadratic step and forces= 55.58 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00056678 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06678 0.00003 0.00000 0.00014 0.00014 2.06692 R2 2.77950 -0.00001 0.00000 -0.00012 -0.00012 2.77938 R3 2.51963 0.00015 0.00000 0.00019 0.00019 2.51982 R4 2.06681 0.00001 0.00000 0.00011 0.00011 2.06692 R5 2.51988 -0.00002 0.00000 -0.00006 -0.00006 2.51982 R6 2.04108 0.00001 0.00000 0.00005 0.00005 2.04113 R7 2.04307 -0.00001 0.00000 -0.00002 -0.00002 2.04305 R8 2.04307 0.00000 0.00000 -0.00002 -0.00002 2.04305 R9 2.04112 0.00001 0.00000 0.00000 0.00000 2.04113 A1 1.99635 -0.00003 0.00000 -0.00018 -0.00018 1.99617 A2 2.12029 -0.00002 0.00000 -0.00016 -0.00016 2.12013 A3 2.16646 0.00005 0.00000 0.00033 0.00033 2.16680 A4 1.99637 -0.00003 0.00000 -0.00020 -0.00020 1.99617 A5 2.16645 0.00005 0.00000 0.00034 0.00034 2.16680 A6 2.12028 -0.00002 0.00000 -0.00015 -0.00015 2.12013 A7 2.15114 0.00001 0.00000 0.00012 0.00012 2.15126 A8 2.15462 0.00002 0.00000 0.00021 0.00021 2.15483 A9 1.97740 -0.00003 0.00000 -0.00033 -0.00033 1.97708 A10 2.15485 0.00000 0.00000 -0.00003 -0.00003 2.15483 A11 2.15133 0.00000 0.00000 -0.00007 -0.00007 2.15126 A12 1.97698 0.00000 0.00000 0.00009 0.00009 1.97708 D1 -0.75110 0.00001 0.00000 0.00009 0.00009 -0.75101 D2 2.37711 0.00000 0.00000 -0.00001 -0.00001 2.37710 D3 2.37729 0.00000 0.00000 -0.00019 -0.00019 2.37710 D4 -0.77768 -0.00001 0.00000 -0.00029 -0.00029 -0.77797 D5 3.13209 -0.00001 0.00000 -0.00005 -0.00005 3.13203 D6 -0.00209 0.00001 0.00000 0.00035 0.00035 -0.00174 D7 0.00460 0.00000 0.00000 0.00024 0.00024 0.00484 D8 -3.12958 0.00002 0.00000 0.00065 0.00065 -3.12893 D9 -3.12937 0.00002 0.00000 0.00044 0.00044 -3.12893 D10 0.00479 0.00000 0.00000 0.00005 0.00005 0.00484 D11 -0.00206 0.00001 0.00000 0.00033 0.00033 -0.00174 D12 3.13210 -0.00001 0.00000 -0.00007 -0.00007 3.13203 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.001498 0.001800 YES RMS Displacement 0.000567 0.001200 YES Predicted change in Energy=-6.774967D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0937 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4708 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3333 -DE/DX = 0.0002 ! ! R4 R(3,4) 1.0937 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3335 -DE/DX = 0.0 ! ! R6 R(5,9) 1.0801 -DE/DX = 0.0 ! ! R7 R(5,10) 1.0811 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0811 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0801 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.3827 -DE/DX = 0.0 ! ! A2 A(2,1,6) 121.4837 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.1292 -DE/DX = 0.0001 ! ! A4 A(1,3,4) 114.3836 -DE/DX = 0.0 ! ! A5 A(1,3,5) 124.1286 -DE/DX = 0.0 ! ! A6 A(4,3,5) 121.4832 -DE/DX = 0.0 ! ! A7 A(3,5,9) 123.2514 -DE/DX = 0.0 ! ! A8 A(3,5,10) 123.4505 -DE/DX = 0.0 ! ! A9 A(9,5,10) 113.2969 -DE/DX = 0.0 ! ! A10 A(1,6,7) 123.464 -DE/DX = 0.0 ! ! A11 A(1,6,8) 123.262 -DE/DX = 0.0 ! ! A12 A(7,6,8) 113.2728 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -43.0349 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 136.1986 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 136.2087 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -44.5578 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 179.4554 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) -0.1196 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) 0.2633 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) -179.3117 -DE/DX = 0.0 ! ! D9 D(1,3,5,9) -179.2996 -DE/DX = 0.0 ! ! D10 D(1,3,5,10) 0.2746 -DE/DX = 0.0 ! ! D11 D(4,3,5,9) -0.1182 -DE/DX = 0.0 ! ! D12 D(4,3,5,10) 179.4561 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-285|Freq|RPM6|ZDO|C4H6|ZW4415|08-Mar-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,0.0261556587,0.9143810763,-0.1506736686|H,-0.460 1934744,1.8177549776,-0.529545718|C,-0.873895759,-0.2377123839,0.01050 82263|H,-1.8426148166,0.0050120148,0.4564575034|C,-0.5700973159,-1.482 0514378,-0.3602333222|C,1.3259385931,0.8954987726,0.1459326706|H,1.837 1594172,0.0237366025,0.5300752737|H,1.9720751484,1.7535219669,0.032115 3183|H,-1.2465772952,-2.3161536414,-0.2451215671|H,0.3734751037,-1.755 8880375,-0.8114123764||Version=EM64W-G09RevD.01|State=1-A|HF=0.0464523 |RMSD=1.342e-009|RMSF=4.177e-005|ZeroPoint=0.0785321|Thermal=0.0834489 |Dipole=-0.0438432,0.0346231,0.0019983|DipoleDeriv=-0.0876497,0.115173 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STRUCTURED. -- PROF. M. S. GORDON, OCT. 5, 1984 Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 08 18:14:54 2018.