Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8780. 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 05-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\butadiene opt min pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -8.13043 -1.52174 0. H -7.59727 -2.44944 0. H -9.20043 -1.52174 0. C -7.45516 -0.34676 0. H -7.98832 0.58094 0. C -5.91516 -0.34676 0. H -5.55849 0.66204 -0.00196 C -5.40183 -1.07516 -1.25599 H -6.07201 -1.67467 -1.83595 H -4.50022 -0.99477 -1.51534 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.54 estimate D2E/DX2 ! ! R8 R(8,9) 1.07 estimate D2E/DX2 ! ! R9 R(8,10) 0.9416 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.2269 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.8865 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(7,6,8) 109.4713 estimate D2E/DX2 ! ! A10 A(6,8,9) 119.8865 estimate D2E/DX2 ! ! A11 A(6,8,10) 120.2269 estimate D2E/DX2 ! ! A12 A(9,8,10) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 179.8889 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 59.8889 estimate D2E/DX2 ! ! D7 D(5,4,6,7) -0.1111 estimate D2E/DX2 ! ! D8 D(5,4,6,8) -120.1111 estimate D2E/DX2 ! ! D9 D(4,6,8,9) -14.2056 estimate D2E/DX2 ! ! D10 D(4,6,8,10) 165.7944 estimate D2E/DX2 ! ! D11 D(7,6,8,9) -134.2056 estimate D2E/DX2 ! ! D12 D(7,6,8,10) 45.7944 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 -8.130434 -1.521739 0.000000 2 1 0 -7.597271 -2.449444 0.000000 3 1 0 -9.200434 -1.521739 0.000000 4 6 0 -7.455160 -0.346762 0.000000 5 1 0 -7.988324 0.580943 0.000000 6 6 0 -5.915160 -0.346762 0.000000 7 1 0 -5.558494 0.662042 -0.001956 8 6 0 -5.401827 -1.075162 -1.255995 9 1 0 -6.072009 -1.674673 -1.835945 10 1 0 -4.500225 -0.994767 -1.515341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 3.055514 2.427032 1.070000 0.000000 6 C 2.507591 2.692725 3.489068 1.540000 2.271265 7 H 3.373986 3.719941 4.246485 2.148263 2.431184 8 C 3.036816 2.878567 4.025714 2.514809 3.318158 9 H 2.762462 2.509459 3.630582 2.654647 3.482924 10 H 3.968927 3.742197 4.966480 3.383462 4.116547 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 C 1.540000 2.148263 0.000000 9 H 2.271265 3.014540 1.070000 0.000000 10 H 2.172144 2.480985 0.941600 1.742287 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.502299 -0.500344 -0.114296 2 1 0 1.122361 -1.292345 -0.725264 3 1 0 2.501020 -0.552610 0.266129 4 6 0 0.722925 0.568729 0.179349 5 1 0 1.102863 1.360730 0.790317 6 6 0 -0.714487 0.643953 -0.368179 7 1 0 -1.176049 1.550014 -0.035143 8 6 0 -1.522841 -0.562457 0.144403 9 1 0 -1.015925 -1.395892 0.584087 10 1 0 -2.461645 -0.569184 0.072217 --------------------------------------------------------------------- Rotational constants (GHZ): 17.9247325 5.7045218 4.6405936 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.838933195483 -0.945512802578 -0.215988614484 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 2.120954131826 -2.442177752255 -1.370550114826 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 4.726243419515 -1.044281496506 0.502911252327 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 1.366130395123 1.074741654423 0.338920286086 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 2.084109458781 2.571406604101 1.493481786427 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 -1.350185254417 1.216894727927 -0.695758026895 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 -2.222411367482 2.929102617035 -0.066410820653 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 -2.877751623180 -1.062889198463 0.272882053237 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -1.919820317586 -2.637854389838 1.103763770674 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -4.651835603111 -1.075601870396 0.136469938388 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 70.1536718447 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.132517099655 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 1.0102 ********************************************************************** 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 -- -1.01161 -0.92086 -0.80145 -0.68628 -0.61065 Alpha occ. eigenvalues -- -0.53617 -0.51935 -0.47081 -0.44663 -0.40039 Alpha occ. eigenvalues -- -0.33679 Alpha virt. eigenvalues -- -0.01207 0.04476 0.15008 0.16203 0.20176 Alpha virt. eigenvalues -- 0.21645 0.21913 0.22877 0.23657 0.24235 Alpha virt. eigenvalues -- 0.25828 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.01161 -0.92086 -0.80145 -0.68628 -0.61065 1 1 C 1S 0.45122 -0.41118 -0.34291 -0.25196 0.07841 2 1PX -0.11241 0.00086 -0.09047 -0.07958 0.40919 3 1PY 0.11836 -0.07541 0.11752 0.30961 0.02877 4 1PZ 0.03130 -0.02935 0.01767 0.15072 0.15792 5 2 H 1S 0.18480 -0.14980 -0.20350 -0.29519 -0.12566 6 3 H 1S 0.16580 -0.19561 -0.20954 -0.15240 0.32357 7 4 C 1S 0.54470 -0.22888 0.27240 0.34853 -0.06796 8 1PX -0.00414 -0.21734 -0.21908 0.17719 0.23554 9 1PY -0.10698 0.10000 0.21525 0.17535 0.24427 10 1PZ -0.04187 0.00293 0.00997 0.18243 0.20036 11 5 H 1S 0.20881 -0.10637 0.18234 0.35155 0.21514 12 6 C 1S 0.40025 0.33044 0.38339 -0.34863 0.03302 13 1PX 0.07678 -0.16762 0.13836 0.14106 -0.29787 14 1PY -0.06220 -0.07484 0.18897 -0.06969 0.27576 15 1PZ 0.09365 0.06886 0.06554 0.02222 0.00081 16 7 H 1S 0.16607 0.17452 0.25523 -0.24664 0.26826 17 8 C 1S 0.31325 0.55678 -0.35898 0.15411 -0.01363 18 1PX 0.06813 -0.02612 0.13337 -0.13125 -0.33174 19 1PY 0.06284 0.05841 0.17154 -0.22155 0.17085 20 1PZ -0.01333 -0.01637 -0.03905 0.10001 -0.05882 21 9 H 1S 0.14683 0.22534 -0.22534 0.16036 -0.21937 22 10 H 1S 0.13732 0.31543 -0.27065 0.16538 0.21243 6 7 8 9 10 O O O O O Eigenvalues -- -0.53617 -0.51935 -0.47081 -0.44663 -0.40039 1 1 C 1S -0.00330 -0.02108 0.03529 -0.01924 0.01783 2 1PX 0.35764 0.12552 -0.02270 0.40168 -0.15043 3 1PY -0.24828 0.33197 0.34431 0.10154 -0.22220 4 1PZ 0.06736 0.32342 0.11520 0.08183 0.47025 5 2 H 1S 0.03131 -0.34712 -0.22174 -0.22069 -0.04717 6 3 H 1S 0.26650 0.13493 0.01460 0.31225 0.04356 7 4 C 1S -0.06508 -0.05934 -0.05720 0.05465 0.02728 8 1PX -0.12914 0.18358 0.12454 -0.36188 -0.33403 9 1PY 0.28901 -0.26216 -0.26997 0.03807 -0.34016 10 1PZ 0.19475 0.06351 -0.23421 -0.31623 0.38642 11 5 H 1S 0.17056 -0.11155 -0.27142 -0.19613 -0.12334 12 6 C 1S 0.00433 0.08207 0.04327 0.10324 -0.11276 13 1PX 0.06888 -0.25163 -0.00726 0.48452 0.10277 14 1PY 0.04153 -0.36824 0.46528 -0.13209 0.08491 15 1PZ 0.10767 0.01460 -0.07164 -0.08055 0.39265 16 7 H 1S 0.02757 -0.10790 0.33179 -0.22486 0.02966 17 8 C 1S 0.04218 0.06140 -0.05268 -0.01472 -0.04884 18 1PX 0.43632 0.37877 -0.01311 -0.19404 -0.15411 19 1PY -0.27224 0.26636 -0.37800 -0.05023 0.11510 20 1PZ 0.21061 -0.12867 0.22078 -0.08528 0.27163 21 9 H 1S 0.38098 -0.02905 0.25959 -0.09848 -0.07056 22 10 H 1S -0.29635 -0.23403 -0.03542 0.15470 0.07858 11 12 13 14 15 O V V V V Eigenvalues -- -0.33679 -0.01207 0.04476 0.15008 0.16203 1 1 C 1S 0.01496 -0.01254 -0.00979 0.00107 0.02442 2 1PX 0.14130 -0.09874 0.21556 0.09223 -0.04980 3 1PY 0.21870 -0.16367 0.28099 -0.00770 0.07515 4 1PZ -0.36516 0.24839 -0.50788 0.00393 -0.03319 5 2 H 1S -0.00568 0.00830 0.00302 0.05831 -0.00460 6 3 H 1S 0.00048 -0.00910 0.00124 -0.15731 0.07198 7 4 C 1S 0.00283 -0.03468 -0.00500 -0.27026 0.14153 8 1PX 0.06649 0.13332 -0.21191 0.48307 -0.27117 9 1PY 0.10718 0.08830 -0.32408 -0.08329 0.05659 10 1PZ -0.27374 -0.12087 0.56174 0.22582 0.03555 11 5 H 1S -0.05889 0.06506 0.02967 -0.00922 -0.11648 12 6 C 1S -0.16810 0.18220 0.12531 0.13617 -0.37812 13 1PX -0.01289 0.05040 -0.00886 0.66981 0.01529 14 1PY -0.01445 -0.04390 -0.05364 0.16470 0.52473 15 1PZ 0.52876 -0.56711 -0.27824 0.09003 -0.26567 16 7 H 1S -0.01188 -0.12806 -0.03517 0.03237 -0.09881 17 8 C 1S 0.05952 0.00507 -0.06596 0.14050 0.28723 18 1PX 0.02533 -0.04838 -0.07425 0.17439 0.26520 19 1PY 0.35669 0.28726 -0.01379 0.15047 0.42576 20 1PZ 0.51203 0.62817 0.20605 -0.10035 -0.19115 21 9 H 1S -0.04225 0.02569 0.00949 -0.07090 0.05652 22 10 H 1S -0.02369 -0.00379 0.01492 0.08658 -0.02516 16 17 18 19 20 V V V V V Eigenvalues -- 0.20176 0.21645 0.21913 0.22877 0.23657 1 1 C 1S 0.16088 -0.14264 0.07992 -0.24051 -0.39929 2 1PX -0.17133 0.43351 -0.07213 -0.13535 -0.32473 3 1PY 0.46397 -0.20583 -0.07258 0.14138 -0.14822 4 1PZ 0.19765 0.06037 -0.08177 0.01891 -0.21356 5 2 H 1S 0.30203 0.15799 -0.20128 0.21880 -0.02188 6 3 H 1S -0.02184 -0.31177 0.02494 0.28472 0.60095 7 4 C 1S -0.18034 0.47490 -0.20578 -0.03269 0.18964 8 1PX -0.07853 0.22924 -0.00481 0.02057 0.26812 9 1PY 0.48978 -0.03621 -0.17169 0.03274 -0.02057 10 1PZ 0.23986 0.06278 -0.10180 0.02703 0.09384 11 5 H 1S -0.32135 -0.42954 0.32870 -0.03145 -0.23273 12 6 C 1S 0.22243 0.06196 0.23251 -0.22543 0.17539 13 1PX -0.04595 -0.11370 -0.04993 0.19983 -0.04217 14 1PY 0.05394 0.04440 0.23522 -0.29875 0.13349 15 1PZ 0.08936 0.01890 0.15558 -0.08204 0.07826 16 7 H 1S -0.27623 -0.11919 -0.41149 0.45391 -0.22984 17 8 C 1S -0.07950 -0.11571 -0.22258 -0.21139 0.01619 18 1PX -0.08328 -0.14050 -0.22183 -0.17610 0.05106 19 1PY -0.03108 0.11141 0.23678 0.29254 -0.09256 20 1PZ 0.00445 -0.06454 -0.16803 -0.11498 0.03077 21 9 H 1S 0.07896 0.26426 0.50446 0.45036 -0.10577 22 10 H 1S -0.00974 -0.05355 -0.04612 -0.01300 0.04242 21 22 V V Eigenvalues -- 0.24235 0.25828 1 1 C 1S -0.40679 0.03572 2 1PX 0.20861 0.01782 3 1PY 0.23546 -0.01166 4 1PZ 0.22469 0.00180 5 2 H 1S 0.60647 -0.03330 6 3 H 1S 0.04273 -0.03514 7 4 C 1S -0.05974 0.02347 8 1PX -0.06128 -0.02552 9 1PY -0.30338 0.02899 10 1PZ -0.19912 -0.01439 11 5 H 1S 0.31553 -0.01795 12 6 C 1S 0.03320 -0.01613 13 1PX -0.08460 -0.08205 14 1PY 0.14320 -0.01351 15 1PZ 0.03710 -0.00425 16 7 H 1S -0.15046 -0.01282 17 8 C 1S 0.03586 -0.45000 18 1PX 0.07446 0.47948 19 1PY -0.05468 0.02813 20 1PZ 0.01636 0.03391 21 9 H 1S -0.11064 0.08624 22 10 H 1S 0.04202 0.73771 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12501 2 1PX 0.03832 1.08541 3 1PY -0.05662 0.02661 1.05622 4 1PZ -0.01417 0.04018 0.02693 1.06677 5 2 H 1S 0.56399 -0.28022 -0.59657 -0.46324 0.84508 6 3 H 1S 0.56487 0.75107 -0.04469 0.28898 -0.01158 7 4 C 1S 0.30453 -0.30558 0.39314 0.11295 0.00609 8 1PX 0.27881 -0.01861 0.47939 -0.15933 -0.01134 9 1PY -0.39676 0.47366 -0.16488 -0.45976 0.01188 10 1PZ -0.11028 -0.13923 -0.45501 0.64077 -0.00027 11 5 H 1S -0.00674 0.00922 -0.01804 -0.01712 0.08058 12 6 C 1S -0.00607 0.01483 0.00073 0.02180 -0.01850 13 1PX -0.01128 0.03230 -0.01300 -0.00182 -0.02732 14 1PY 0.00995 -0.00318 -0.00189 0.01666 -0.00327 15 1PZ -0.00159 0.01486 -0.01168 -0.01152 -0.00513 16 7 H 1S 0.03481 -0.03977 0.01480 0.02969 0.00948 17 8 C 1S -0.01478 0.02746 0.02874 -0.04215 0.00131 18 1PX -0.01142 0.01533 0.01700 -0.02827 0.00966 19 1PY 0.01006 0.04513 0.06543 -0.11820 -0.00329 20 1PZ 0.01650 0.04876 0.09664 -0.12610 -0.01759 21 9 H 1S 0.00357 -0.01329 -0.00234 0.00778 0.01842 22 10 H 1S 0.00558 -0.00901 -0.01054 0.01453 -0.00042 6 7 8 9 10 6 3 H 1S 0.85284 7 4 C 1S -0.01007 1.12830 8 1PX 0.00320 -0.00951 0.98994 9 1PY 0.00948 0.05456 0.01611 1.02397 10 1PZ 0.00486 0.03728 0.00275 0.03578 0.99271 11 5 H 1S -0.01389 0.58491 0.25444 0.60092 0.44037 12 6 C 1S 0.05062 0.23506 -0.40487 0.02401 -0.20647 13 1PX 0.07742 0.45479 -0.61177 0.05345 -0.29425 14 1PY -0.00960 -0.04142 0.06238 0.08491 0.00214 15 1PZ 0.01405 0.12965 -0.22517 -0.03652 0.14456 16 7 H 1S -0.01397 -0.02007 0.02716 0.00732 0.02297 17 8 C 1S 0.00481 -0.01060 0.01059 0.00268 0.00853 18 1PX 0.00205 -0.01728 0.01944 -0.01431 0.02993 19 1PY -0.00108 0.00740 -0.01825 -0.02074 0.01643 20 1PZ 0.00468 0.02041 -0.06624 -0.02244 -0.04104 21 9 H 1S -0.00075 -0.01505 0.02145 -0.00755 0.00912 22 10 H 1S 0.00392 0.03563 -0.04680 0.00276 -0.02228 11 12 13 14 15 11 5 H 1S 0.86076 12 6 C 1S -0.02746 1.19853 13 1PX -0.04112 -0.02139 0.95073 14 1PY 0.00484 0.05107 -0.04200 1.00952 15 1PZ 0.00915 -0.13053 0.01277 0.00436 0.95097 16 7 H 1S 0.00298 0.59580 -0.35000 0.68730 0.08027 17 8 C 1S 0.02404 0.22896 -0.23645 -0.38384 0.14050 18 1PX 0.03022 0.26013 -0.13395 -0.34939 0.06420 19 1PY -0.00368 0.23860 -0.32703 -0.37465 0.51173 20 1PZ -0.08448 -0.37625 0.10645 0.31453 0.77297 21 9 H 1S 0.00610 -0.00185 0.01507 0.02936 -0.00446 22 10 H 1S -0.00770 -0.01228 0.00469 0.01546 -0.01247 16 17 18 19 20 16 7 H 1S 0.86010 17 8 C 1S -0.01176 1.15079 18 1PX -0.02052 -0.00507 1.09291 19 1PY 0.02740 -0.00942 -0.02773 1.09201 20 1PZ 0.11721 0.04953 0.05723 0.00484 0.93665 21 9 H 1S 0.05623 0.56610 0.41306 -0.63419 0.28198 22 10 H 1S -0.00374 0.61171 -0.77474 0.00967 -0.07295 21 22 21 9 H 1S 0.85359 22 10 H 1S -0.00585 0.87719 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12501 2 1PX 0.00000 1.08541 3 1PY 0.00000 0.00000 1.05622 4 1PZ 0.00000 0.00000 0.00000 1.06677 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84508 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85284 7 4 C 1S 0.00000 1.12830 8 1PX 0.00000 0.00000 0.98994 9 1PY 0.00000 0.00000 0.00000 1.02397 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.99271 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86076 12 6 C 1S 0.00000 1.19853 13 1PX 0.00000 0.00000 0.95073 14 1PY 0.00000 0.00000 0.00000 1.00952 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.95097 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86010 17 8 C 1S 0.00000 1.15079 18 1PX 0.00000 0.00000 1.09291 19 1PY 0.00000 0.00000 0.00000 1.09201 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.93665 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 0.85359 22 10 H 1S 0.00000 0.87719 Gross orbital populations: 1 1 1 C 1S 1.12501 2 1PX 1.08541 3 1PY 1.05622 4 1PZ 1.06677 5 2 H 1S 0.84508 6 3 H 1S 0.85284 7 4 C 1S 1.12830 8 1PX 0.98994 9 1PY 1.02397 10 1PZ 0.99271 11 5 H 1S 0.86076 12 6 C 1S 1.19853 13 1PX 0.95073 14 1PY 1.00952 15 1PZ 0.95097 16 7 H 1S 0.86010 17 8 C 1S 1.15079 18 1PX 1.09291 19 1PY 1.09201 20 1PZ 0.93665 21 9 H 1S 0.85359 22 10 H 1S 0.87719 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.333413 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.845080 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.852837 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.134922 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.860765 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.109750 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.860097 0.000000 0.000000 0.000000 8 C 0.000000 4.272358 0.000000 0.000000 9 H 0.000000 0.000000 0.853586 0.000000 10 H 0.000000 0.000000 0.000000 0.877192 Mulliken charges: 1 1 C -0.333413 2 H 0.154920 3 H 0.147163 4 C -0.134922 5 H 0.139235 6 C -0.109750 7 H 0.139903 8 C -0.272358 9 H 0.146414 10 H 0.122808 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031330 4 C 0.004313 6 C 0.030153 8 C -0.003135 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1308 Y= -0.0407 Z= 0.9005 Tot= 0.9108 N-N= 7.015367184470D+01 E-N=-1.135577228194D+02 KE=-1.300263790027D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.011605 -0.996541 2 O -0.920861 -0.907778 3 O -0.801449 -0.792123 4 O -0.686277 -0.678252 5 O -0.610647 -0.577783 6 O -0.536173 -0.500179 7 O -0.519351 -0.472942 8 O -0.470805 -0.442750 9 O -0.446631 -0.425618 10 O -0.400389 -0.376690 11 O -0.336786 -0.330664 12 V -0.012066 -0.267345 13 V 0.044764 -0.227858 14 V 0.150077 -0.160565 15 V 0.162025 -0.168053 16 V 0.201763 -0.163089 17 V 0.216447 -0.190823 18 V 0.219132 -0.212401 19 V 0.228768 -0.200355 20 V 0.236572 -0.191708 21 V 0.242351 -0.190607 22 V 0.258279 -0.177529 Total kinetic energy from orbitals=-1.300263790027D+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 0.015949742 0.031315617 0.000115970 2 1 -0.003734842 -0.007361496 0.001177784 3 1 -0.004211714 -0.006891486 -0.000705243 4 6 0.032410237 -0.043072762 0.016533088 5 1 0.004185002 0.009469679 0.001316942 6 6 -0.029870522 -0.037107850 -0.172575280 7 1 0.019915670 -0.001691180 0.029189289 8 6 -0.102517320 0.057372147 0.138420094 9 1 -0.000150704 -0.006684171 0.005326729 10 1 0.068024450 0.004651503 -0.018799374 ------------------------------------------------------------------- Cartesian Forces: Max 0.172575280 RMS 0.050331634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.139627468 RMS 0.030253299 Search for a local minimum. Step number 1 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01463 0.02681 Eigenvalues --- 0.02681 0.03513 0.11701 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.23482 Eigenvalues --- 0.28519 0.28519 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.53930 0.59627 RFO step: Lambda=-8.80549851D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.664 Iteration 1 RMS(Cart)= 0.05449710 RMS(Int)= 0.01049379 Iteration 2 RMS(Cart)= 0.01628590 RMS(Int)= 0.00231085 Iteration 3 RMS(Cart)= 0.00006897 RMS(Int)= 0.00231040 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00231040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00452 0.00000 0.00652 0.00652 2.02853 R2 2.02201 0.00421 0.00000 0.00607 0.00607 2.02808 R3 2.56096 -0.01878 0.00000 -0.01987 -0.01987 2.54109 R4 2.02201 0.00613 0.00000 0.00883 0.00883 2.03084 R5 2.91018 -0.04460 0.00000 -0.07930 -0.07930 2.83088 R6 2.02201 0.00499 0.00000 0.00719 0.00719 2.02920 R7 2.91018 -0.13963 0.00000 -0.24827 -0.24827 2.66191 R8 2.02201 0.00095 0.00000 0.00137 0.00137 2.02338 R9 1.77937 0.07071 0.00000 0.06857 0.06857 1.84794 A1 2.09241 -0.00930 0.00000 -0.02488 -0.02488 2.06753 A2 2.09836 0.00466 0.00000 0.01248 0.01248 2.11084 A3 2.09241 0.00463 0.00000 0.01240 0.01240 2.10481 A4 2.09836 0.00428 0.00000 0.01362 0.01362 2.11198 A5 2.09241 0.00831 0.00000 0.01791 0.01791 2.11033 A6 2.09241 -0.01260 0.00000 -0.03153 -0.03154 2.06088 A7 1.91063 0.00845 0.00000 0.06592 0.05833 1.96896 A8 1.91063 0.02701 0.00000 0.07404 0.06809 1.97872 A9 1.91063 0.00721 0.00000 0.06193 0.05417 1.96480 A10 2.09241 -0.00280 0.00000 -0.00749 -0.00804 2.08437 A11 2.09836 0.00162 0.00000 0.00432 0.00377 2.10212 A12 2.09241 0.00118 0.00000 0.00317 0.00261 2.09503 D1 3.14159 0.00133 0.00000 0.00786 0.00789 -3.13371 D2 0.00000 0.00073 0.00000 0.00403 0.00400 0.00400 D3 0.00000 0.00092 0.00000 0.00549 0.00551 0.00551 D4 3.14159 0.00032 0.00000 0.00165 0.00163 -3.13996 D5 3.13965 0.01583 0.00000 0.08464 0.08635 -3.05718 D6 1.04526 -0.01471 0.00000 -0.07692 -0.07868 0.96658 D7 -0.00194 0.01524 0.00000 0.08082 0.08258 0.08064 D8 -2.09633 -0.01530 0.00000 -0.08074 -0.08245 -2.17879 D9 -0.24793 0.00841 0.00000 0.02883 0.03042 -0.21751 D10 2.89366 0.01685 0.00000 0.09078 0.09233 2.98599 D11 -2.34233 -0.02289 0.00000 -0.13516 -0.13672 -2.47905 D12 0.79926 -0.01445 0.00000 -0.07322 -0.07481 0.72445 Item Value Threshold Converged? Maximum Force 0.139627 0.000450 NO RMS Force 0.030253 0.000300 NO Maximum Displacement 0.204739 0.001800 NO RMS Displacement 0.061686 0.001200 NO Predicted change in Energy=-4.575268D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.118869 -1.521158 -0.014870 2 1 0 -7.602254 -2.460899 -0.062710 3 1 0 -9.190463 -1.529012 0.043540 4 6 0 -7.442460 -0.359026 -0.024918 5 1 0 -7.958186 0.582203 0.030184 6 6 0 -5.946873 -0.339761 -0.108343 7 1 0 -5.537879 0.649512 -0.023930 8 6 0 -5.440104 -1.041410 -1.219689 9 1 0 -6.091366 -1.680521 -1.779912 10 1 0 -4.490885 -0.987990 -1.448587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073449 0.000000 3 H 1.073213 1.844481 0.000000 4 C 1.344686 2.108277 2.104535 0.000000 5 H 2.109971 3.065255 2.444568 1.074673 0.000000 6 C 2.474269 2.691022 3.458072 1.498036 2.216887 7 H 3.372447 3.733337 4.253456 2.155129 2.421847 8 C 2.976160 2.833450 3.987316 2.429517 3.246388 9 H 2.692868 2.416724 3.598935 2.579110 3.446939 10 H 3.937268 3.710893 4.960360 3.336799 4.083436 6 7 8 9 10 6 C 0.000000 7 H 1.073807 0.000000 8 C 1.408622 2.073311 0.000000 9 H 2.147711 2.969659 1.070727 0.000000 10 H 2.082392 2.409825 0.977888 1.775082 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.497009 -0.474365 -0.100162 2 1 0 1.137909 -1.331600 -0.637272 3 1 0 2.516943 -0.470395 0.233761 4 6 0 0.691454 0.573309 0.148114 5 1 0 1.051894 1.435096 0.679460 6 6 0 -0.733885 0.574379 -0.312885 7 1 0 -1.233449 1.504938 -0.119084 8 6 0 -1.468702 -0.538548 0.140604 9 1 0 -0.951272 -1.368157 0.577035 10 1 0 -2.437280 -0.578533 0.012068 --------------------------------------------------------------------- Rotational constants (GHZ): 19.6439520 5.9278485 4.8174853 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 70.9541993015 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\butadiene opt min pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999844 0.014774 -0.001094 -0.009568 Ang= 2.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.859614989088E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 1.0066 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 0.006535941 0.017657644 0.000581898 2 1 -0.003497431 -0.005826785 0.001101330 3 1 -0.003091885 -0.005720979 -0.000604954 4 6 0.014143902 -0.024666421 0.016393002 5 1 0.001089106 0.007759609 0.000937529 6 6 -0.023672525 -0.004270174 -0.105444890 7 1 0.015415941 0.000498118 0.030267388 8 6 -0.060450305 0.023376569 0.077028450 9 1 0.002172505 -0.009502543 -0.001841017 10 1 0.051354750 0.000694960 -0.018418737 ------------------------------------------------------------------- Cartesian Forces: Max 0.105444890 RMS 0.030356322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054535830 RMS 0.016620467 Search for a local minimum. Step number 2 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.66D-02 DEPred=-4.58D-02 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.84D-01 DXNew= 5.0454D-01 1.1535D+00 Trust test= 1.02D+00 RLast= 3.84D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00256 0.01495 0.02305 Eigenvalues --- 0.02681 0.02681 0.12697 0.15469 0.16000 Eigenvalues --- 0.16000 0.16000 0.16123 0.20981 0.22274 Eigenvalues --- 0.28429 0.34488 0.37214 0.37230 0.37230 Eigenvalues --- 0.37230 0.40008 0.53634 0.56908 RFO step: Lambda=-1.78811113D-02 EMin= 2.35433322D-03 Quartic linear search produced a step of 0.69001. Iteration 1 RMS(Cart)= 0.10748001 RMS(Int)= 0.03507632 Iteration 2 RMS(Cart)= 0.02855009 RMS(Int)= 0.01301130 Iteration 3 RMS(Cart)= 0.00112917 RMS(Int)= 0.01298529 Iteration 4 RMS(Cart)= 0.00001062 RMS(Int)= 0.01298529 Iteration 5 RMS(Cart)= 0.00000030 RMS(Int)= 0.01298529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02853 0.00337 0.00450 0.00670 0.01120 2.03972 R2 2.02808 0.00310 0.00419 0.00606 0.01025 2.03833 R3 2.54109 -0.00525 -0.01371 0.00474 -0.00897 2.53212 R4 2.03084 0.00632 0.00609 0.01642 0.02252 2.05335 R5 2.83088 -0.01399 -0.05472 0.02382 -0.03090 2.79998 R6 2.02920 0.00871 0.00496 0.02826 0.03323 2.06243 R7 2.66191 -0.05454 -0.17131 0.01679 -0.15452 2.50739 R8 2.02338 0.00531 0.00095 0.02066 0.02161 2.04499 R9 1.84794 0.05420 0.04732 0.07641 0.12373 1.97167 A1 2.06753 -0.00786 -0.01717 -0.03183 -0.04900 2.01853 A2 2.11084 0.00413 0.00861 0.01770 0.02631 2.13714 A3 2.10481 0.00373 0.00856 0.01413 0.02268 2.12750 A4 2.11198 0.00032 0.00940 -0.01095 -0.00156 2.11041 A5 2.11033 0.00881 0.01236 0.03548 0.04783 2.15815 A6 2.06088 -0.00913 -0.02176 -0.02456 -0.04633 2.01455 A7 1.96896 -0.00185 0.04025 0.01977 0.01506 1.98403 A8 1.97872 0.02688 0.04698 0.13968 0.14692 2.12564 A9 1.96480 0.00575 0.03738 0.11266 0.11055 2.07535 A10 2.08437 0.00297 -0.00555 0.04353 0.03423 2.11860 A11 2.10212 0.00399 0.00260 0.03381 0.03266 2.13479 A12 2.09503 -0.00717 0.00180 -0.06664 -0.06861 2.02642 D1 -3.13371 0.00119 0.00544 0.01068 0.01618 -3.11752 D2 0.00400 0.00061 0.00276 0.00421 0.00690 0.01091 D3 0.00551 0.00085 0.00380 0.00865 0.01252 0.01804 D4 -3.13996 0.00028 0.00112 0.00218 0.00324 -3.13672 D5 -3.05718 0.01621 0.05959 0.18764 0.24617 -2.81101 D6 0.96658 -0.01444 -0.05429 -0.11528 -0.16865 0.79793 D7 0.08064 0.01567 0.05698 0.18137 0.23743 0.31808 D8 -2.17879 -0.01498 -0.05689 -0.12155 -0.17739 -2.35617 D9 -0.21751 0.00761 0.02099 0.11994 0.15025 -0.06727 D10 2.98599 0.01173 0.06371 -0.07671 -0.00341 2.98258 D11 -2.47905 -0.01907 -0.09434 -0.13508 -0.23902 -2.71807 D12 0.72445 -0.01496 -0.05162 -0.33173 -0.39267 0.33178 Item Value Threshold Converged? Maximum Force 0.054536 0.000450 NO RMS Force 0.016620 0.000300 NO Maximum Displacement 0.300731 0.001800 NO RMS Displacement 0.106009 0.001200 NO Predicted change in Energy=-3.745949D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.165391 -1.509632 0.005086 2 1 0 -7.703685 -2.480143 -0.094828 3 1 0 -9.232909 -1.514036 0.159509 4 6 0 -7.462871 -0.370018 -0.051316 5 1 0 -7.950113 0.593010 0.074558 6 6 0 -5.997951 -0.318343 -0.267483 7 1 0 -5.543655 0.627348 0.033205 8 6 0 -5.403468 -1.046395 -1.204006 9 1 0 -5.959481 -1.753129 -1.806043 10 1 0 -4.399815 -0.916724 -1.457919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079374 0.000000 3 H 1.078639 1.826630 0.000000 4 C 1.339938 2.124267 2.118079 0.000000 5 H 2.114774 3.087667 2.468284 1.086587 0.000000 6 C 2.488224 2.759115 3.475192 1.481685 2.181397 7 H 3.382451 3.786638 4.267561 2.164550 2.407059 8 C 3.050363 2.928636 4.091758 2.455061 3.287519 9 H 2.864527 2.549324 3.825688 2.692999 3.606056 10 H 4.083073 3.901007 5.131439 3.414636 4.151193 6 7 8 9 10 6 C 0.000000 7 H 1.091389 0.000000 8 C 1.326856 2.086087 0.000000 9 H 2.104105 3.036843 1.082161 0.000000 10 H 2.080682 2.432279 1.043363 1.803697 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.536929 -0.470071 -0.085131 2 1 0 1.210370 -1.397064 -0.531324 3 1 0 2.582159 -0.420531 0.176598 4 6 0 0.704589 0.558481 0.126353 5 1 0 1.064809 1.488732 0.557105 6 6 0 -0.737623 0.530685 -0.212232 7 1 0 -1.189883 1.521285 -0.285059 8 6 0 -1.507910 -0.505090 0.094969 9 1 0 -1.097887 -1.396810 0.550806 10 1 0 -2.545476 -0.479645 -0.011881 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3463962 5.7062980 4.6634812 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 70.8147271485 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\butadiene opt min pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999955 0.008168 0.002765 0.003898 Ang= 1.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.554038907235E-01 A.U. after 13 cycles NFock= 12 Conv=0.61D-08 -V/T= 1.0042 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 0.004931127 0.008717441 -0.000209389 2 1 -0.001923697 -0.001407218 0.000358563 3 1 -0.000496543 -0.002643562 -0.000154959 4 6 0.004591309 -0.012785486 0.007838716 5 1 0.000379468 0.002915090 -0.000115484 6 6 -0.025600396 0.027404554 -0.016718824 7 1 0.005755920 -0.005240912 0.016713505 8 6 -0.011076703 -0.008101549 -0.003518727 9 1 0.004176050 -0.007202223 0.002061842 10 1 0.019263466 -0.001656135 -0.006255243 ------------------------------------------------------------------- Cartesian Forces: Max 0.027404554 RMS 0.010134337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020288395 RMS 0.006765300 Search for a local minimum. Step number 3 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.06D-02 DEPred=-3.75D-02 R= 8.16D-01 TightC=F SS= 1.41D+00 RLast= 7.09D-01 DXNew= 8.4853D-01 2.1273D+00 Trust test= 8.16D-01 RLast= 7.09D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00241 0.00288 0.01493 0.01555 Eigenvalues --- 0.02681 0.02686 0.13307 0.15366 0.16000 Eigenvalues --- 0.16000 0.16002 0.16106 0.20916 0.22104 Eigenvalues --- 0.29113 0.34788 0.37219 0.37230 0.37230 Eigenvalues --- 0.37238 0.42829 0.52455 0.55983 RFO step: Lambda=-1.88140571D-02 EMin= 2.36826286D-03 Quartic linear search produced a step of 0.37361. Iteration 1 RMS(Cart)= 0.08475205 RMS(Int)= 0.07037604 Iteration 2 RMS(Cart)= 0.04994027 RMS(Int)= 0.02047052 Iteration 3 RMS(Cart)= 0.01272674 RMS(Int)= 0.01693108 Iteration 4 RMS(Cart)= 0.00026796 RMS(Int)= 0.01692865 Iteration 5 RMS(Cart)= 0.00000470 RMS(Int)= 0.01692865 Iteration 6 RMS(Cart)= 0.00000011 RMS(Int)= 0.01692865 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03972 0.00041 0.00418 -0.00321 0.00098 2.04070 R2 2.03833 0.00048 0.00383 -0.00259 0.00124 2.03957 R3 2.53212 -0.00529 -0.00335 -0.00928 -0.01263 2.51948 R4 2.05335 0.00240 0.00841 -0.00137 0.00704 2.06039 R5 2.79998 -0.00609 -0.01154 -0.01370 -0.02524 2.77473 R6 2.06243 0.00246 0.01241 -0.00575 0.00666 2.06909 R7 2.50739 0.02029 -0.05773 0.14835 0.09062 2.59802 R8 2.04499 0.00141 0.00807 -0.00445 0.00362 2.04861 R9 1.97167 0.01985 0.04623 -0.00759 0.03864 2.01031 A1 2.01853 -0.00341 -0.01831 -0.00305 -0.02136 1.99717 A2 2.13714 0.00142 0.00983 -0.00126 0.00857 2.14572 A3 2.12750 0.00199 0.00847 0.00432 0.01279 2.14029 A4 2.11041 0.00105 -0.00058 0.00875 0.00816 2.11857 A5 2.15815 0.00136 0.01787 -0.01297 0.00489 2.16305 A6 2.01455 -0.00241 -0.01731 0.00431 -0.01301 2.00154 A7 1.98403 -0.00217 0.00563 0.06323 0.02014 2.00416 A8 2.12564 0.00555 0.05489 0.01398 0.02009 2.14573 A9 2.07535 0.00294 0.04130 0.06543 0.05786 2.13321 A10 2.11860 0.00342 0.01279 0.02108 0.00794 2.12653 A11 2.13479 0.00252 0.01220 0.01482 0.00111 2.13589 A12 2.02642 -0.00530 -0.02563 0.00106 -0.05185 1.97457 D1 -3.11752 0.00009 0.00605 -0.00792 -0.00186 -3.11939 D2 0.01091 0.00014 0.00258 0.00027 0.00284 0.01375 D3 0.01804 0.00009 0.00468 -0.00551 -0.00082 0.01721 D4 -3.13672 0.00014 0.00121 0.00268 0.00388 -3.13284 D5 -2.81101 0.00755 0.09197 0.16442 0.25141 -2.55960 D6 0.79793 -0.00712 -0.06301 -0.17163 -0.22967 0.56826 D7 0.31808 0.00762 0.08871 0.17223 0.25597 0.57404 D8 -2.35617 -0.00705 -0.06627 -0.16381 -0.22511 -2.58128 D9 -0.06727 0.00051 0.05613 -0.15490 -0.09082 -0.15809 D10 2.98258 0.00881 -0.00127 0.34546 0.34495 -2.95565 D11 -2.71807 -0.01366 -0.08930 -0.50628 -0.59635 2.96877 D12 0.33178 -0.00535 -0.14671 -0.00592 -0.16058 0.17121 Item Value Threshold Converged? Maximum Force 0.020288 0.000450 NO RMS Force 0.006765 0.000300 NO Maximum Displacement 0.281344 0.001800 NO RMS Displacement 0.131606 0.001200 NO Predicted change in Energy=-1.858910D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.140751 -1.485937 -0.024230 2 1 0 -7.664311 -2.431194 -0.237901 3 1 0 -9.188465 -1.560207 0.224086 4 6 0 -7.490659 -0.322405 -0.057963 5 1 0 -7.992185 0.615422 0.182314 6 6 0 -6.069649 -0.187109 -0.402067 7 1 0 -5.544238 0.617826 0.122205 8 6 0 -5.435766 -1.013613 -1.299391 9 1 0 -5.914394 -1.902010 -1.695482 10 1 0 -4.378921 -1.018836 -1.420808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079890 0.000000 3 H 1.079297 1.815240 0.000000 4 C 1.333253 2.123564 2.119965 0.000000 5 H 2.116706 3.092888 2.483183 1.090313 0.000000 6 C 2.473698 2.757865 3.464748 1.468326 2.163724 7 H 3.345018 3.731074 4.246716 2.169113 2.448686 8 C 3.027553 2.846526 4.086870 2.498299 3.374090 9 H 2.814759 2.338116 3.810658 2.767893 3.765740 10 H 4.039800 3.766671 5.111797 3.467748 4.277437 6 7 8 9 10 6 C 0.000000 7 H 1.094914 0.000000 8 C 1.374812 2.166632 0.000000 9 H 2.153581 3.128989 1.084076 0.000000 10 H 2.142000 2.533281 1.063809 1.792517 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.495783 -0.512853 -0.082020 2 1 0 1.098858 -1.458298 -0.420759 3 1 0 2.561680 -0.511248 0.087517 4 6 0 0.736180 0.566447 0.106872 5 1 0 1.166943 1.514472 0.430097 6 6 0 -0.716587 0.593533 -0.104587 7 1 0 -1.110459 1.547946 -0.469004 8 6 0 -1.525039 -0.495740 0.119017 9 1 0 -1.116494 -1.478187 0.326642 10 1 0 -2.542555 -0.523014 -0.190184 --------------------------------------------------------------------- Rotational constants (GHZ): 20.1945447 5.8159189 4.6183273 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 70.6094220263 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\butadiene opt min pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 -0.002230 -0.001399 0.012051 Ang= -1.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.516792798144E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 1.0039 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 -0.000942647 -0.000037099 0.000365305 2 1 -0.001245697 -0.001333872 -0.000064875 3 1 -0.000344326 -0.001438228 0.000466840 4 6 0.003130790 0.002295872 -0.002712423 5 1 -0.000963882 0.001503802 0.000277420 6 6 0.019325989 -0.026270863 -0.029811524 7 1 -0.000151506 -0.001718688 -0.004650119 8 6 -0.022832147 0.013678025 0.050546631 9 1 -0.001544303 0.007009940 -0.006537292 10 1 0.005567727 0.006311112 -0.007879965 ------------------------------------------------------------------- Cartesian Forces: Max 0.050546631 RMS 0.013540042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.048484553 RMS 0.009131690 Search for a local minimum. Step number 4 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.72D-03 DEPred=-1.86D-02 R= 2.00D-01 Trust test= 2.00D-01 RLast= 8.71D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00634 0.01537 0.02674 Eigenvalues --- 0.02682 0.03728 0.10442 0.15961 0.16000 Eigenvalues --- 0.16001 0.16008 0.16151 0.20703 0.22001 Eigenvalues --- 0.28557 0.34567 0.37206 0.37230 0.37230 Eigenvalues --- 0.37235 0.42484 0.54379 0.59736 RFO step: Lambda=-5.93362250D-03 EMin= 2.35847457D-03 Quartic linear search produced a step of -0.40687. Iteration 1 RMS(Cart)= 0.06165527 RMS(Int)= 0.03743126 Iteration 2 RMS(Cart)= 0.02906693 RMS(Int)= 0.01136933 Iteration 3 RMS(Cart)= 0.00201662 RMS(Int)= 0.01119987 Iteration 4 RMS(Cart)= 0.00001602 RMS(Int)= 0.01119985 Iteration 5 RMS(Cart)= 0.00000042 RMS(Int)= 0.01119985 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04070 0.00063 -0.00040 0.00202 0.00163 2.04232 R2 2.03957 0.00054 -0.00051 0.00215 0.00165 2.04122 R3 2.51948 0.00371 0.00514 -0.00933 -0.00419 2.51529 R4 2.06039 0.00180 -0.00286 0.00996 0.00709 2.06748 R5 2.77473 -0.00013 0.01027 -0.02626 -0.01599 2.75875 R6 2.06909 -0.00356 -0.00271 0.00137 -0.00134 2.06774 R7 2.59802 -0.04848 -0.03687 -0.00504 -0.04192 2.55610 R8 2.04861 -0.00267 -0.00147 -0.00043 -0.00190 2.04671 R9 2.01031 0.00640 -0.01572 0.04695 0.03123 2.04153 A1 1.99717 -0.00208 0.00869 -0.02801 -0.01932 1.97785 A2 2.14572 0.00139 -0.00349 0.01305 0.00956 2.15528 A3 2.14029 0.00069 -0.00521 0.01495 0.00975 2.15004 A4 2.11857 -0.00115 -0.00332 0.00475 0.00143 2.12000 A5 2.16305 0.00205 -0.00199 0.00983 0.00784 2.17089 A6 2.00154 -0.00090 0.00529 -0.01460 -0.00931 1.99223 A7 2.00416 0.00088 -0.00819 -0.01677 -0.01095 1.99321 A8 2.14573 0.00343 -0.00817 0.01113 0.01699 2.16271 A9 2.13321 -0.00428 -0.02354 0.00300 -0.00646 2.12675 A10 2.12653 0.00229 -0.00323 0.06156 0.02440 2.15094 A11 2.13589 0.00164 -0.00045 0.05209 0.01771 2.15360 A12 1.97457 0.00050 0.02110 -0.00221 -0.01578 1.95879 D1 -3.11939 0.00000 0.00076 -0.00400 -0.00323 -3.12262 D2 0.01375 -0.00038 -0.00116 -0.00636 -0.00752 0.00622 D3 0.01721 -0.00026 0.00034 -0.00645 -0.00611 0.01111 D4 -3.13284 -0.00063 -0.00158 -0.00881 -0.01040 3.13995 D5 -2.55960 -0.00077 -0.10229 0.12503 0.02393 -2.53567 D6 0.56826 0.00148 0.09344 -0.08837 0.00387 0.57212 D7 0.57404 -0.00113 -0.10415 0.12289 0.01996 0.59400 D8 -2.58128 0.00113 0.09159 -0.09051 -0.00011 -2.58139 D9 -0.15809 0.00679 0.03695 0.21972 0.25278 0.09469 D10 -2.95565 -0.00929 -0.14035 -0.18240 -0.32069 3.00684 D11 2.96877 0.00925 0.24264 -0.00936 0.23122 -3.08320 D12 0.17121 -0.00683 0.06533 -0.41148 -0.34225 -0.17105 Item Value Threshold Converged? Maximum Force 0.048485 0.000450 NO RMS Force 0.009132 0.000300 NO Maximum Displacement 0.192024 0.001800 NO RMS Displacement 0.081596 0.001200 NO Predicted change in Energy=-7.081830D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.157487 -1.483536 -0.003957 2 1 0 -7.702088 -2.450980 -0.161079 3 1 0 -9.212184 -1.539063 0.222521 4 6 0 -7.486600 -0.336034 -0.073296 5 1 0 -7.977609 0.624509 0.109042 6 6 0 -6.062154 -0.230799 -0.375104 7 1 0 -5.550992 0.581276 0.150756 8 6 0 -5.400518 -1.076410 -1.197776 9 1 0 -5.891723 -1.854122 -1.769550 10 1 0 -4.377984 -0.922904 -1.510795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080751 0.000000 3 H 1.080168 1.805306 0.000000 4 C 1.331037 2.127707 2.124248 0.000000 5 H 2.118721 3.099598 2.493612 1.094066 0.000000 6 C 2.469316 2.768464 3.462861 1.459866 2.152886 7 H 3.328844 3.730822 4.231468 2.153656 2.427361 8 C 3.031804 2.874267 4.093910 2.482812 3.352955 9 H 2.896263 2.494161 3.884981 2.779479 3.744816 10 H 4.107251 3.899541 5.172382 3.474812 4.239772 6 7 8 9 10 6 C 0.000000 7 H 1.094203 0.000000 8 C 1.352631 2.142220 0.000000 9 H 2.146789 3.120070 1.083071 0.000000 10 H 2.145980 2.529675 1.080333 1.795975 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.509864 -0.498321 -0.082478 2 1 0 1.147303 -1.448200 -0.448950 3 1 0 2.575006 -0.487461 0.096739 4 6 0 0.726020 0.558054 0.120789 5 1 0 1.131363 1.509992 0.476443 6 6 0 -0.714702 0.573036 -0.114385 7 1 0 -1.099665 1.529924 -0.479694 8 6 0 -1.518696 -0.501016 0.057709 9 1 0 -1.172598 -1.442179 0.466943 10 1 0 -2.596329 -0.452595 -0.001288 --------------------------------------------------------------------- Rotational constants (GHZ): 20.7832929 5.7736639 4.6298079 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 70.6675324406 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\butadiene opt min pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000554 0.001319 -0.001396 Ang= 0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.482021465967E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003456089 -0.003644493 0.000573553 2 1 -0.000094480 -0.000461191 -0.000055183 3 1 -0.000160920 -0.000238611 0.000157852 4 6 -0.002805125 0.003051330 0.000977838 5 1 -0.000983139 0.000105798 -0.000062323 6 6 0.018091743 -0.017047720 -0.010047790 7 1 0.001214487 -0.000640930 -0.002362983 8 6 -0.013643015 0.023138361 0.000185538 9 1 0.000723994 -0.001574808 0.004673124 10 1 0.001112544 -0.002687736 0.005960375 ------------------------------------------------------------------- Cartesian Forces: Max 0.023138361 RMS 0.007215144 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024155677 RMS 0.004888904 Search for a local minimum. Step number 5 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.48D-03 DEPred=-7.08D-03 R= 4.91D-01 Trust test= 4.91D-01 RLast= 5.86D-01 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00240 0.00803 0.01544 0.02677 Eigenvalues --- 0.02682 0.04743 0.10584 0.15779 0.15987 Eigenvalues --- 0.16000 0.16004 0.16085 0.20128 0.21911 Eigenvalues --- 0.26318 0.32985 0.37188 0.37216 0.37230 Eigenvalues --- 0.37235 0.39536 0.45100 0.55284 RFO step: Lambda=-7.34495475D-03 EMin= 2.36738125D-03 Quartic linear search produced a step of -0.28601. Iteration 1 RMS(Cart)= 0.07604682 RMS(Int)= 0.03317562 Iteration 2 RMS(Cart)= 0.02054972 RMS(Int)= 0.00403205 Iteration 3 RMS(Cart)= 0.00111235 RMS(Int)= 0.00393872 Iteration 4 RMS(Cart)= 0.00000118 RMS(Int)= 0.00393872 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00393872 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04232 0.00038 -0.00047 0.00560 0.00514 2.04746 R2 2.04122 0.00020 -0.00047 0.00478 0.00431 2.04553 R3 2.51529 0.00565 0.00120 0.01261 0.01381 2.52911 R4 2.06748 0.00052 -0.00203 0.01380 0.01177 2.07926 R5 2.75875 0.00773 0.00457 0.02547 0.03004 2.78879 R6 2.06774 -0.00104 0.00038 0.00452 0.00491 2.07265 R7 2.55610 -0.02416 0.01199 -0.18160 -0.16961 2.38649 R8 2.04671 -0.00166 0.00054 0.00102 0.00157 2.04828 R9 2.04153 -0.00106 -0.00893 0.05288 0.04395 2.08548 A1 1.97785 -0.00034 0.00553 -0.02745 -0.02192 1.95592 A2 2.15528 0.00023 -0.00273 0.01613 0.01339 2.16867 A3 2.15004 0.00011 -0.00279 0.01129 0.00849 2.15853 A4 2.12000 -0.00148 -0.00041 -0.01502 -0.01543 2.10457 A5 2.17089 0.00133 -0.00224 0.02824 0.02599 2.19688 A6 1.99223 0.00016 0.00266 -0.01329 -0.01063 1.98160 A7 1.99321 0.00162 0.00313 -0.02728 -0.03608 1.95713 A8 2.16271 0.00136 -0.00486 0.05983 0.04335 2.20606 A9 2.12675 -0.00296 0.00185 -0.02409 -0.03402 2.09274 A10 2.15094 0.00022 -0.00698 0.03540 0.02289 2.17383 A11 2.15360 -0.00034 -0.00507 0.02386 0.01327 2.16687 A12 1.95879 0.00170 0.00451 -0.02250 -0.02355 1.93524 D1 -3.12262 -0.00004 0.00092 -0.00240 -0.00148 -3.12410 D2 0.00622 -0.00004 0.00215 -0.00986 -0.00770 -0.00147 D3 0.01111 -0.00012 0.00175 -0.00823 -0.00649 0.00462 D4 3.13995 -0.00011 0.00297 -0.01568 -0.01270 3.12724 D5 -2.53567 -0.00001 -0.00684 -0.11340 -0.11989 -2.65556 D6 0.57212 0.00039 -0.00111 0.16675 0.16531 0.73743 D7 0.59400 -0.00002 -0.00571 -0.12041 -0.12578 0.46822 D8 -2.58139 0.00038 0.00003 0.15974 0.15942 -2.42197 D9 0.09469 -0.00409 -0.07230 -0.19711 -0.26824 -0.17355 D10 3.00684 0.00511 0.09172 0.00977 0.10209 3.10893 D11 -3.08320 -0.00357 -0.06613 0.10384 0.03711 -3.04609 D12 -0.17105 0.00563 0.09789 0.31072 0.40744 0.23639 Item Value Threshold Converged? Maximum Force 0.024156 0.000450 NO RMS Force 0.004889 0.000300 NO Maximum Displacement 0.192446 0.001800 NO RMS Displacement 0.081344 0.001200 NO Predicted change in Energy=-5.182340D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.199503 -1.497686 0.017292 2 1 0 -7.803926 -2.496108 -0.126168 3 1 0 -9.255947 -1.508813 0.252873 4 6 0 -7.470602 -0.378714 -0.070888 5 1 0 -7.931911 0.605021 0.102625 6 6 0 -6.027477 -0.308152 -0.371373 7 1 0 -5.556958 0.580196 0.067285 8 6 0 -5.409246 -0.983447 -1.241217 9 1 0 -5.832078 -1.820929 -1.784059 10 1 0 -4.331689 -0.879431 -1.455607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083470 0.000000 3 H 1.082449 1.796326 0.000000 4 C 1.338346 2.144182 2.137615 0.000000 5 H 2.121383 3.112190 2.498787 1.100294 0.000000 6 C 2.506740 2.828965 3.500612 1.475764 2.164585 7 H 3.362014 3.814438 4.252166 2.144909 2.375345 8 C 3.103840 3.044005 4.159979 2.446337 3.270013 9 H 2.992332 2.663203 3.996171 2.774833 3.722111 10 H 4.184693 4.054316 5.250080 3.467123 4.194435 6 7 8 9 10 6 C 0.000000 7 H 1.096801 0.000000 8 C 1.262878 2.044255 0.000000 9 H 2.079027 3.044432 1.083901 0.000000 10 H 2.092276 2.439467 1.103590 1.801518 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.571944 -0.454530 -0.074651 2 1 0 1.304543 -1.431797 -0.458518 3 1 0 2.632097 -0.373502 0.128337 4 6 0 0.701541 0.544202 0.115356 5 1 0 1.042468 1.519502 0.493782 6 6 0 -0.747301 0.492823 -0.160498 7 1 0 -1.157458 1.481141 -0.401271 8 6 0 -1.526792 -0.465223 0.102948 9 1 0 -1.205289 -1.446621 0.432088 10 1 0 -2.612707 -0.452362 -0.093354 --------------------------------------------------------------------- Rotational constants (GHZ): 22.8787137 5.5406098 4.5810862 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 70.7751031303 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\butadiene opt min pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 0.004993 0.002207 -0.011018 Ang= 1.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.563302137937E-01 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 1.0043 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 0.004541097 0.003283159 -0.000282347 2 1 0.000989954 0.002232676 -0.000178396 3 1 0.001335428 0.001463161 -0.000535832 4 6 -0.007070756 -0.006285237 0.005075427 5 1 0.000913458 -0.002742901 -0.000880122 6 6 -0.059759889 0.073785358 0.062048458 7 1 0.002513742 0.000010045 0.009824281 8 6 0.065117149 -0.071932034 -0.070346379 9 1 -0.000686682 -0.001098293 -0.003337754 10 1 -0.007893501 0.001284066 -0.001387336 ------------------------------------------------------------------- Cartesian Forces: Max 0.073785358 RMS 0.030318434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.117749485 RMS 0.020779310 Search for a local minimum. Step number 6 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 6 5 DE= 8.13D-03 DEPred=-5.18D-03 R=-1.57D+00 Trust test=-1.57D+00 RLast= 6.10D-01 DXMaxT set to 4.24D-01 ITU= -1 0 0 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.72512. Iteration 1 RMS(Cart)= 0.05391248 RMS(Int)= 0.01419040 Iteration 2 RMS(Cart)= 0.00899008 RMS(Int)= 0.00126285 Iteration 3 RMS(Cart)= 0.00022391 RMS(Int)= 0.00125109 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00125109 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04746 -0.00167 -0.00373 0.00000 -0.00373 2.04374 R2 2.04553 -0.00144 -0.00313 0.00000 -0.00313 2.04241 R3 2.52911 -0.00964 -0.01002 0.00000 -0.01002 2.51909 R4 2.07926 -0.00297 -0.00853 0.00000 -0.00853 2.07072 R5 2.78879 0.00006 -0.02178 0.00000 -0.02178 2.76701 R6 2.07265 0.00502 -0.00356 0.00000 -0.00356 2.06909 R7 2.38649 0.11775 0.12299 0.00000 0.12299 2.50948 R8 2.04828 0.00279 -0.00114 0.00000 -0.00114 2.04714 R9 2.08548 -0.00732 -0.03187 0.00000 -0.03187 2.05361 A1 1.95592 0.00220 0.01590 0.00000 0.01590 1.97182 A2 2.16867 -0.00146 -0.00971 0.00000 -0.00971 2.15896 A3 2.15853 -0.00073 -0.00616 0.00000 -0.00616 2.15237 A4 2.10457 0.00173 0.01119 0.00000 0.01119 2.11576 A5 2.19688 -0.00400 -0.01885 0.00000 -0.01884 2.17803 A6 1.98160 0.00228 0.00771 0.00000 0.00771 1.98931 A7 1.95713 -0.00022 0.02616 0.00000 0.02849 1.98563 A8 2.20606 -0.00369 -0.03143 0.00000 -0.02911 2.17696 A9 2.09274 0.00524 0.02467 0.00000 0.02699 2.11973 A10 2.17383 0.00134 -0.01660 0.00000 -0.01318 2.16065 A11 2.16687 0.00023 -0.00962 0.00000 -0.00620 2.16067 A12 1.93524 -0.00107 0.01708 0.00000 0.02052 1.95576 D1 -3.12410 -0.00023 0.00107 0.00000 0.00108 -3.12302 D2 -0.00147 0.00009 0.00558 0.00000 0.00558 0.00411 D3 0.00462 0.00011 0.00470 0.00000 0.00470 0.00932 D4 3.12724 0.00043 0.00921 0.00000 0.00921 3.13645 D5 -2.65556 0.00350 0.08694 0.00000 0.08696 -2.56860 D6 0.73743 -0.00339 -0.11987 0.00000 -0.11990 0.61753 D7 0.46822 0.00381 0.09121 0.00000 0.09124 0.55946 D8 -2.42197 -0.00309 -0.11560 0.00000 -0.11563 -2.53760 D9 -0.17355 0.00494 0.19451 0.00000 0.19460 0.02105 D10 3.10893 0.00023 -0.07403 0.00000 -0.07426 3.03467 D11 -3.04609 -0.00160 -0.02691 0.00000 -0.02667 -3.07276 D12 0.23639 -0.00631 -0.29544 0.00000 -0.29553 -0.05914 Item Value Threshold Converged? Maximum Force 0.117749 0.000450 NO RMS Force 0.020779 0.000300 NO Maximum Displacement 0.136715 0.001800 NO RMS Displacement 0.058196 0.001200 NO Predicted change in Energy=-2.065559D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.170467 -1.487450 0.002743 2 1 0 -7.731580 -2.464070 -0.149666 3 1 0 -9.225948 -1.530239 0.231316 4 6 0 -7.483090 -0.347769 -0.072435 5 1 0 -7.965777 0.619568 0.106459 6 6 0 -6.053248 -0.252746 -0.373284 7 1 0 -5.551148 0.580847 0.128577 8 6 0 -5.401788 -1.050718 -1.211328 9 1 0 -5.873324 -1.846912 -1.774591 10 1 0 -4.362969 -0.908574 -1.497027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081498 0.000000 3 H 1.080795 1.802866 0.000000 4 C 1.333046 2.132239 2.127923 0.000000 5 H 2.119476 3.103107 2.495053 1.095778 0.000000 6 C 2.479618 2.785096 3.473263 1.464236 2.156119 7 H 3.339837 3.755425 4.239268 2.152936 2.415040 8 C 3.054551 2.924486 4.115260 2.474476 3.331734 9 H 2.926601 2.544480 3.919698 2.781387 3.741688 10 H 4.132970 3.947466 5.198288 3.475503 4.229256 6 7 8 9 10 6 C 0.000000 7 H 1.094918 0.000000 8 C 1.327960 2.116520 0.000000 9 H 2.130118 3.101590 1.083299 0.000000 10 H 2.133062 2.504542 1.086726 1.799637 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.528472 -0.485951 -0.080592 2 1 0 1.192643 -1.443956 -0.453530 3 1 0 2.592604 -0.455320 0.105963 4 6 0 0.719601 0.554490 0.119956 5 1 0 1.106578 1.513064 0.483430 6 6 0 -0.723573 0.550678 -0.127479 7 1 0 -1.117036 1.517222 -0.458877 8 6 0 -1.522342 -0.491582 0.070360 9 1 0 -1.183747 -1.445633 0.455948 10 1 0 -2.603997 -0.451192 -0.026411 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3415023 5.6996478 4.6116089 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 70.6793312956 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\butadiene opt min pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.001081 0.000673 -0.003118 Ang= 0.39 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 -0.003922 -0.001536 0.007889 Ang= -1.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.470303321209E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-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 -0.001207410 -0.001608659 0.000329842 2 1 0.000193269 0.000318885 -0.000094215 3 1 0.000242756 0.000244005 -0.000029424 4 6 -0.003608731 0.000350110 0.001999740 5 1 -0.000420084 -0.000668468 -0.000289710 6 6 0.000338988 0.005886487 0.003552002 7 1 0.001286404 -0.000769120 0.000687723 8 6 0.004555741 -0.000785258 -0.013118089 9 1 0.000386500 -0.001158535 0.002710791 10 1 -0.001767433 -0.001809448 0.004251340 ------------------------------------------------------------------- Cartesian Forces: Max 0.013118089 RMS 0.003157755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007697677 RMS 0.002051903 Search for a local minimum. Step number 7 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 6 5 7 ITU= 0 -1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00240 0.01540 0.02188 0.02682 Eigenvalues --- 0.02693 0.04605 0.11232 0.15843 0.15990 Eigenvalues --- 0.16001 0.16006 0.16169 0.20802 0.21961 Eigenvalues --- 0.28423 0.35127 0.37192 0.37223 0.37230 Eigenvalues --- 0.37246 0.42916 0.54850 0.70450 RFO step: Lambda=-1.20771646D-03 EMin= 2.37091069D-03 Quartic linear search produced a step of -0.00276. Iteration 1 RMS(Cart)= 0.05722491 RMS(Int)= 0.00376433 Iteration 2 RMS(Cart)= 0.00388519 RMS(Int)= 0.00036912 Iteration 3 RMS(Cart)= 0.00001664 RMS(Int)= 0.00036885 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036885 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04374 -0.00020 0.00000 -0.00117 -0.00118 2.04256 R2 2.04241 -0.00025 0.00000 -0.00129 -0.00129 2.04111 R3 2.51909 0.00130 -0.00001 0.00518 0.00517 2.52426 R4 2.07072 -0.00045 -0.00001 -0.00286 -0.00287 2.06785 R5 2.76701 0.00517 -0.00002 0.02150 0.02148 2.78848 R6 2.06909 0.00032 0.00000 -0.00303 -0.00304 2.06606 R7 2.50948 0.00770 0.00013 0.01081 0.01094 2.52042 R8 2.04714 -0.00073 0.00000 -0.00388 -0.00388 2.04326 R9 2.05361 -0.00304 -0.00003 -0.01643 -0.01646 2.03715 A1 1.97182 0.00038 0.00002 0.00661 0.00662 1.97844 A2 2.15896 -0.00028 -0.00001 -0.00329 -0.00330 2.15567 A3 2.15237 -0.00010 -0.00001 -0.00332 -0.00332 2.14905 A4 2.11576 -0.00050 0.00001 -0.00464 -0.00462 2.11114 A5 2.17803 -0.00031 -0.00002 -0.00386 -0.00388 2.17416 A6 1.98931 0.00081 0.00001 0.00851 0.00852 1.99783 A7 1.98563 0.00127 0.00002 0.01563 0.01521 2.00084 A8 2.17696 -0.00039 -0.00004 -0.00599 -0.00647 2.17049 A9 2.11973 -0.00082 0.00002 -0.00750 -0.00792 2.11181 A10 2.16065 0.00011 -0.00003 -0.00089 -0.00202 2.15863 A11 2.16067 -0.00075 -0.00002 -0.00509 -0.00622 2.15445 A12 1.95576 0.00116 0.00001 0.01505 0.01395 1.96971 D1 -3.12302 -0.00011 0.00000 -0.00428 -0.00428 -3.12730 D2 0.00411 -0.00001 0.00001 -0.00275 -0.00275 0.00136 D3 0.00932 -0.00006 0.00000 -0.00373 -0.00372 0.00561 D4 3.13645 0.00004 0.00001 -0.00220 -0.00219 3.13426 D5 -2.56860 0.00080 0.00009 0.07027 0.07053 -2.49807 D6 0.61753 -0.00054 -0.00013 0.01587 0.01557 0.63311 D7 0.55946 0.00089 0.00010 0.07161 0.07188 0.63134 D8 -2.53760 -0.00045 -0.00012 0.01721 0.01693 -2.52067 D9 0.02105 -0.00161 0.00020 0.08377 0.08380 0.10485 D10 3.03467 0.00392 -0.00008 0.17957 0.17935 -3.06917 D11 -3.07276 -0.00310 -0.00003 0.02485 0.02497 -3.04779 D12 -0.05914 0.00243 -0.00031 0.12066 0.12052 0.06138 Item Value Threshold Converged? Maximum Force 0.007698 0.000450 NO RMS Force 0.002052 0.000300 NO Maximum Displacement 0.163024 0.001800 NO RMS Displacement 0.057155 0.001200 NO Predicted change in Energy=-6.471810D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.163893 -1.492892 0.017919 2 1 0 -7.707199 -2.462307 -0.123339 3 1 0 -9.216196 -1.545827 0.255612 4 6 0 -7.494850 -0.340997 -0.081212 5 1 0 -7.996665 0.617401 0.083272 6 6 0 -6.057141 -0.232127 -0.395119 7 1 0 -5.534342 0.568846 0.134455 8 6 0 -5.408485 -1.033949 -1.240821 9 1 0 -5.895383 -1.783509 -1.849246 10 1 0 -4.345185 -0.982702 -1.410758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080874 0.000000 3 H 1.080111 1.805716 0.000000 4 C 1.335780 2.132329 2.127933 0.000000 5 H 2.117917 3.100174 2.489279 1.094257 0.000000 6 C 2.489685 2.787518 3.482655 1.475600 2.170786 7 H 3.343484 3.738403 4.247654 2.172076 2.463333 8 C 3.063874 2.927978 4.123104 2.485516 3.343479 9 H 2.952440 2.592721 3.938873 2.786589 3.730198 10 H 4.109008 3.892277 5.178865 3.478486 4.257436 6 7 8 9 10 6 C 0.000000 7 H 1.093309 0.000000 8 C 1.333747 2.115697 0.000000 9 H 2.132472 3.098225 1.081246 0.000000 10 H 2.127364 2.491803 1.078013 1.799077 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.529736 -0.490908 -0.092475 2 1 0 1.182380 -1.440028 -0.475628 3 1 0 2.594094 -0.466318 0.089671 4 6 0 0.727205 0.554203 0.126606 5 1 0 1.126047 1.500958 0.503409 6 6 0 -0.727779 0.558592 -0.119156 7 1 0 -1.122392 1.503259 -0.502834 8 6 0 -1.528952 -0.487848 0.085701 9 1 0 -1.202666 -1.412816 0.540744 10 1 0 -2.578726 -0.489286 -0.159420 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1522176 5.6559557 4.5938081 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 70.5862916423 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\butadiene opt min pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000947 -0.000190 0.001128 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.468337606027E-01 A.U. after 13 cycles NFock= 12 Conv=0.18D-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 0.002296287 0.002217753 -0.000282597 2 1 -0.000015306 0.000018630 -0.000135203 3 1 0.000131194 -0.000005889 0.000182875 4 6 0.001624493 0.000265143 -0.002385404 5 1 0.000440355 -0.000127230 -0.000144431 6 6 -0.003488562 -0.002419031 0.002474486 7 1 -0.000349192 -0.000543909 0.001320532 8 6 -0.001501407 0.000834961 -0.002086340 9 1 -0.000063484 -0.001590141 0.002004974 10 1 0.000925623 0.001349712 -0.000948892 ------------------------------------------------------------------- Cartesian Forces: Max 0.003488562 RMS 0.001445835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005124950 RMS 0.001299574 Search for a local minimum. Step number 8 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 6 5 7 8 DE= -1.97D-04 DEPred=-6.47D-04 R= 3.04D-01 Trust test= 3.04D-01 RLast= 2.58D-01 DXMaxT set to 4.24D-01 ITU= 0 0 -1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00221 0.00812 0.01532 0.02120 0.02636 Eigenvalues --- 0.02682 0.03653 0.11113 0.15793 0.15999 Eigenvalues --- 0.16002 0.16045 0.16177 0.20743 0.21963 Eigenvalues --- 0.31029 0.35172 0.37158 0.37219 0.37231 Eigenvalues --- 0.37240 0.42954 0.55790 0.73827 RFO step: Lambda=-8.26157202D-04 EMin= 2.20539556D-03 Quartic linear search produced a step of -0.40289. Iteration 1 RMS(Cart)= 0.05546664 RMS(Int)= 0.00545774 Iteration 2 RMS(Cart)= 0.00592937 RMS(Int)= 0.00033328 Iteration 3 RMS(Cart)= 0.00006291 RMS(Int)= 0.00032705 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00032705 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04256 -0.00001 0.00047 -0.00092 -0.00045 2.04211 R2 2.04111 -0.00009 0.00052 -0.00126 -0.00074 2.04037 R3 2.52426 -0.00315 -0.00208 0.00428 0.00220 2.52646 R4 2.06785 -0.00034 0.00116 -0.00263 -0.00148 2.06637 R5 2.78848 -0.00512 -0.00865 0.02042 0.01177 2.80025 R6 2.06606 0.00007 0.00122 -0.00326 -0.00204 2.06402 R7 2.52042 -0.00002 -0.00441 -0.00561 -0.01002 2.51040 R8 2.04326 0.00000 0.00156 -0.00535 -0.00379 2.03947 R9 2.03715 0.00113 0.00663 -0.01338 -0.00675 2.03040 A1 1.97844 0.00001 -0.00267 0.00490 0.00223 1.98068 A2 2.15567 -0.00003 0.00133 -0.00237 -0.00105 2.15462 A3 2.14905 0.00001 0.00134 -0.00254 -0.00120 2.14785 A4 2.11114 0.00104 0.00186 -0.00458 -0.00272 2.10841 A5 2.17416 -0.00138 0.00156 -0.00508 -0.00352 2.17064 A6 1.99783 0.00034 -0.00343 0.00962 0.00619 2.00402 A7 2.00084 -0.00064 -0.00613 0.01545 0.00935 2.01019 A8 2.17049 -0.00026 0.00261 -0.00353 -0.00088 2.16960 A9 2.11181 0.00090 0.00319 -0.01184 -0.00861 2.10320 A10 2.15863 -0.00025 0.00082 -0.00214 -0.00238 2.15624 A11 2.15445 -0.00033 0.00250 -0.00965 -0.00820 2.14625 A12 1.96971 0.00060 -0.00562 0.01540 0.00873 1.97843 D1 -3.12730 -0.00002 0.00172 -0.00537 -0.00366 -3.13095 D2 0.00136 -0.00021 0.00111 -0.00942 -0.00831 -0.00695 D3 0.00561 -0.00009 0.00150 -0.00622 -0.00473 0.00087 D4 3.13426 -0.00027 0.00088 -0.01027 -0.00938 3.12488 D5 -2.49807 -0.00018 -0.02841 0.06706 0.03850 -2.45957 D6 0.63311 0.00045 -0.00627 0.07593 0.06981 0.70291 D7 0.63134 -0.00034 -0.02896 0.06316 0.03405 0.66538 D8 -2.52067 0.00029 -0.00682 0.07203 0.06535 -2.45532 D9 0.10485 -0.00247 -0.03376 -0.19526 -0.22885 -0.12400 D10 -3.06917 -0.00157 -0.07226 -0.04727 -0.11942 3.09460 D11 -3.04779 -0.00181 -0.01006 -0.18569 -0.19586 3.03953 D12 0.06138 -0.00091 -0.04856 -0.03770 -0.08643 -0.02505 Item Value Threshold Converged? Maximum Force 0.005125 0.000450 NO RMS Force 0.001300 0.000300 NO Maximum Displacement 0.156835 0.001800 NO RMS Displacement 0.058651 0.001200 NO Predicted change in Energy=-6.135937D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.174549 -1.488618 0.012109 2 1 0 -7.722449 -2.461148 -0.120438 3 1 0 -9.228724 -1.531846 0.241546 4 6 0 -7.496078 -0.340871 -0.086776 5 1 0 -7.995640 0.619822 0.065532 6 6 0 -6.046463 -0.248640 -0.379907 7 1 0 -5.508828 0.524540 0.173365 8 6 0 -5.410539 -1.013041 -1.260851 9 1 0 -5.869730 -1.848553 -1.766641 10 1 0 -4.366337 -0.899709 -1.487177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080638 0.000000 3 H 1.079720 1.806516 0.000000 4 C 1.336946 2.132593 2.127975 0.000000 5 H 2.116691 3.098644 2.486193 1.093476 0.000000 6 C 2.493987 2.787730 3.487063 1.481829 2.179893 7 H 3.344381 3.728374 4.251000 2.183065 2.490972 8 C 3.079992 2.956768 4.135806 2.485908 3.332909 9 H 2.933546 2.553003 3.926316 2.782096 3.737543 10 H 4.134870 3.945827 5.199124 3.474004 4.229860 6 7 8 9 10 6 C 0.000000 7 H 1.092232 0.000000 8 C 1.328447 2.104945 0.000000 9 H 2.124614 3.086332 1.079240 0.000000 10 H 2.114890 2.468029 1.074442 1.799609 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.539723 -0.481995 -0.089230 2 1 0 1.204407 -1.428541 -0.488468 3 1 0 2.601371 -0.448637 0.104646 4 6 0 0.724528 0.553787 0.134465 5 1 0 1.112362 1.496175 0.530922 6 6 0 -0.731673 0.546679 -0.139842 7 1 0 -1.131734 1.476527 -0.550091 8 6 0 -1.534286 -0.483751 0.102640 9 1 0 -1.181202 -1.452821 0.420433 10 1 0 -2.594963 -0.451020 -0.065639 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4248309 5.6072313 4.5804968 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 70.5782210486 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\butadiene opt min pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000556 0.000137 -0.001857 Ang= -0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.470898305820E-01 A.U. after 13 cycles NFock= 12 Conv=0.20D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003449322 0.003946681 -0.000426896 2 1 -0.000115246 -0.000038139 0.000093041 3 1 -0.000097664 -0.000138746 -0.000254587 4 6 0.005049346 -0.004027364 0.000711532 5 1 0.001421775 0.000254105 -0.000472019 6 6 -0.011249965 0.004167708 0.004394590 7 1 -0.002020168 0.002258868 0.000186411 8 6 0.001778985 -0.007942277 0.001005607 9 1 -0.001419681 0.001349802 -0.003805325 10 1 0.003203296 0.000169361 -0.001432356 ------------------------------------------------------------------- Cartesian Forces: Max 0.011249965 RMS 0.003379751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009565308 RMS 0.002695157 Search for a local minimum. Step number 9 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 6 5 7 9 8 DE= 2.56D-04 DEPred=-6.14D-04 R=-4.17D-01 Trust test=-4.17D-01 RLast= 3.54D-01 DXMaxT set to 2.12D-01 ITU= -1 0 0 -1 0 0 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.59011. Iteration 1 RMS(Cart)= 0.03480193 RMS(Int)= 0.00135516 Iteration 2 RMS(Cart)= 0.00172120 RMS(Int)= 0.00011155 Iteration 3 RMS(Cart)= 0.00000412 RMS(Int)= 0.00011150 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04211 -0.00003 0.00026 0.00000 0.00026 2.04237 R2 2.04037 0.00005 0.00044 0.00000 0.00044 2.04081 R3 2.52646 -0.00492 -0.00130 0.00000 -0.00130 2.52516 R4 2.06637 -0.00049 0.00087 0.00000 0.00087 2.06724 R5 2.80025 -0.00957 -0.00695 0.00000 -0.00695 2.79330 R6 2.06402 0.00070 0.00120 0.00000 0.00120 2.06522 R7 2.51040 0.00821 0.00591 0.00000 0.00591 2.51631 R8 2.03947 0.00134 0.00224 0.00000 0.00224 2.04170 R9 2.03040 0.00343 0.00398 0.00000 0.00398 2.03438 A1 1.98068 -0.00019 -0.00132 0.00000 -0.00132 1.97936 A2 2.15462 0.00008 0.00062 0.00000 0.00062 2.15524 A3 2.14785 0.00011 0.00071 0.00000 0.00071 2.14856 A4 2.10841 0.00174 0.00161 0.00000 0.00161 2.11002 A5 2.17064 -0.00054 0.00208 0.00000 0.00208 2.17271 A6 2.00402 -0.00120 -0.00365 0.00000 -0.00365 2.00037 A7 2.01019 -0.00220 -0.00552 0.00000 -0.00548 2.00471 A8 2.16960 -0.00047 0.00052 0.00000 0.00056 2.17016 A9 2.10320 0.00267 0.00508 0.00000 0.00511 2.10832 A10 2.15624 0.00019 0.00141 0.00000 0.00177 2.15802 A11 2.14625 0.00065 0.00484 0.00000 0.00521 2.15146 A12 1.97843 -0.00061 -0.00515 0.00000 -0.00478 1.97365 D1 -3.13095 -0.00005 0.00216 0.00000 0.00216 -3.12880 D2 -0.00695 0.00016 0.00490 0.00000 0.00490 -0.00205 D3 0.00087 0.00012 0.00279 0.00000 0.00279 0.00367 D4 3.12488 0.00033 0.00554 0.00000 0.00554 3.13042 D5 -2.45957 -0.00006 -0.02272 0.00000 -0.02270 -2.48227 D6 0.70291 0.00002 -0.04119 0.00000 -0.04121 0.66170 D7 0.66538 0.00017 -0.02009 0.00000 -0.02007 0.64531 D8 -2.45532 0.00024 -0.03856 0.00000 -0.03858 -2.49390 D9 -0.12400 0.00339 0.13505 0.00000 0.13503 0.01103 D10 3.09460 -0.00045 0.07047 0.00000 0.07045 -3.11813 D11 3.03953 0.00353 0.11558 0.00000 0.11560 -3.12805 D12 -0.02505 -0.00031 0.05100 0.00000 0.05102 0.02597 Item Value Threshold Converged? Maximum Force 0.009565 0.000450 NO RMS Force 0.002695 0.000300 NO Maximum Displacement 0.093008 0.001800 NO RMS Displacement 0.034686 0.001200 NO Predicted change in Energy=-2.386343D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.167938 -1.491218 0.015257 2 1 0 -7.712845 -2.461809 -0.122306 3 1 0 -9.221088 -1.540423 0.249238 4 6 0 -7.495265 -0.340855 -0.083544 5 1 0 -7.996448 0.618372 0.075816 6 6 0 -6.052545 -0.238461 -0.388526 7 1 0 -5.523801 0.551304 0.150973 8 6 0 -5.408948 -1.025148 -1.248757 9 1 0 -5.887761 -1.810899 -1.815015 10 1 0 -4.352699 -0.948926 -1.442373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080777 0.000000 3 H 1.079951 1.806045 0.000000 4 C 1.336258 2.132437 2.127951 0.000000 5 H 2.117415 3.099548 2.488014 1.093937 0.000000 6 C 2.491451 2.787606 3.484467 1.478153 2.174520 7 H 3.343917 3.734361 4.249108 2.176607 2.474699 8 C 3.070339 2.939528 4.128185 2.485698 3.339283 9 H 2.941309 2.572913 3.930060 2.782640 3.731376 10 H 4.120050 3.914329 5.187739 3.477338 4.247144 6 7 8 9 10 6 C 0.000000 7 H 1.092868 0.000000 8 C 1.331575 2.111312 0.000000 9 H 2.129457 3.094767 1.080423 0.000000 10 H 2.122459 2.482120 1.076550 1.799521 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.533697 -0.487160 -0.091412 2 1 0 1.191203 -1.435085 -0.481561 3 1 0 2.596967 -0.459103 0.095573 4 6 0 0.726039 0.554118 0.129976 5 1 0 1.120448 1.498952 0.515241 6 6 0 -0.729519 0.553936 -0.127490 7 1 0 -1.126497 1.492730 -0.521742 8 6 0 -1.531127 -0.486310 0.092518 9 1 0 -1.190438 -1.430625 0.491909 10 1 0 -2.586227 -0.474374 -0.120976 --------------------------------------------------------------------- Rotational constants (GHZ): 21.2622494 5.6369017 4.5883792 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 70.5840906270 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: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\butadiene opt min pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000383 0.000005 -0.000832 Ang= -0.10 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000175 -0.000127 0.001023 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.465983005216E-01 A.U. after 10 cycles NFock= 9 Conv=0.18D-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 0.002770478 0.002940168 -0.000342692 2 1 -0.000058271 -0.000006445 -0.000037574 3 1 0.000037211 -0.000060110 0.000003434 4 6 0.003047342 -0.001456960 -0.001105779 5 1 0.000836613 0.000029458 -0.000281412 6 6 -0.006536603 0.000200112 0.003106518 7 1 -0.001050207 0.000572056 0.000823302 8 6 -0.000437286 -0.002794063 -0.000708908 9 1 -0.000420489 -0.000257271 -0.000341382 10 1 0.001811212 0.000833054 -0.001115508 ------------------------------------------------------------------- Cartesian Forces: Max 0.006536603 RMS 0.001811664 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006938498 RMS 0.001627755 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 6 5 7 9 8 10 ITU= 0 -1 0 0 -1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00215 0.01500 0.01906 0.02173 0.02680 Eigenvalues --- 0.02723 0.03957 0.12005 0.15805 0.15997 Eigenvalues --- 0.16002 0.16073 0.16282 0.20785 0.21926 Eigenvalues --- 0.33855 0.35906 0.37155 0.37218 0.37231 Eigenvalues --- 0.37279 0.43158 0.56635 0.77265 RFO step: Lambda=-2.70181963D-04 EMin= 2.15226162D-03 Quartic linear search produced a step of 0.00010. Iteration 1 RMS(Cart)= 0.01801816 RMS(Int)= 0.00014198 Iteration 2 RMS(Cart)= 0.00024952 RMS(Int)= 0.00002172 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04237 -0.00001 0.00000 0.00040 0.00040 2.04278 R2 2.04081 -0.00003 0.00000 0.00037 0.00037 2.04118 R3 2.52516 -0.00389 0.00000 -0.00573 -0.00573 2.51943 R4 2.06724 -0.00040 0.00000 0.00022 0.00022 2.06746 R5 2.79330 -0.00694 0.00000 -0.01903 -0.01903 2.77427 R6 2.06522 0.00031 0.00000 0.00205 0.00205 2.06727 R7 2.51631 0.00317 0.00000 0.00399 0.00399 2.52030 R8 2.04170 0.00055 0.00000 0.00199 0.00199 2.04370 R9 2.03438 0.00204 0.00000 0.00776 0.00776 2.04214 A1 1.97936 -0.00007 0.00000 -0.00267 -0.00267 1.97669 A2 2.15524 0.00002 0.00000 0.00120 0.00120 2.15643 A3 2.14856 0.00005 0.00000 0.00148 0.00148 2.15004 A4 2.11002 0.00132 0.00000 0.00554 0.00554 2.11556 A5 2.17271 -0.00103 0.00000 -0.00112 -0.00112 2.17159 A6 2.00037 -0.00029 0.00000 -0.00441 -0.00441 1.99595 A7 2.00471 -0.00129 0.00000 -0.00903 -0.00907 1.99563 A8 2.17016 -0.00035 0.00000 0.00115 0.00111 2.17127 A9 2.10832 0.00164 0.00000 0.00785 0.00781 2.11613 A10 2.15802 -0.00021 0.00000 0.00060 0.00060 2.15861 A11 2.15146 0.00009 0.00000 0.00208 0.00208 2.15354 A12 1.97365 0.00013 0.00000 -0.00263 -0.00263 1.97102 D1 -3.12880 -0.00003 0.00000 0.00000 0.00000 -3.12879 D2 -0.00205 -0.00005 0.00000 0.00042 0.00042 -0.00163 D3 0.00367 0.00000 0.00000 0.00097 0.00097 0.00464 D4 3.13042 -0.00002 0.00000 0.00138 0.00138 3.13180 D5 -2.48227 -0.00013 0.00000 0.02115 0.02119 -2.46108 D6 0.66170 0.00028 0.00000 0.03746 0.03743 0.69913 D7 0.64531 -0.00014 0.00000 0.02161 0.02165 0.66696 D8 -2.49390 0.00028 0.00000 0.03793 0.03789 -2.45601 D9 0.01103 -0.00008 -0.00001 -0.02149 -0.02154 -0.01051 D10 -3.11813 -0.00110 -0.00001 -0.02710 -0.02714 3.13791 D11 -3.12805 0.00036 -0.00001 -0.00423 -0.00421 -3.13226 D12 0.02597 -0.00066 0.00000 -0.00985 -0.00981 0.01616 Item Value Threshold Converged? Maximum Force 0.006938 0.000450 NO RMS Force 0.001628 0.000300 NO Maximum Displacement 0.046252 0.001800 NO RMS Displacement 0.018060 0.001200 NO Predicted change in Energy=-1.358274D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.164950 -1.489046 0.020520 2 1 0 -7.710593 -2.462707 -0.098165 3 1 0 -9.220752 -1.535452 0.243778 4 6 0 -7.491632 -0.343467 -0.088017 5 1 0 -7.988180 0.621404 0.051340 6 6 0 -6.055687 -0.249131 -0.378579 7 1 0 -5.534327 0.537243 0.175074 8 6 0 -5.411204 -1.023494 -1.252493 9 1 0 -5.888616 -1.805873 -1.826561 10 1 0 -4.353396 -0.937540 -1.456134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080991 0.000000 3 H 1.080146 1.804802 0.000000 4 C 1.333225 2.130545 2.126211 0.000000 5 H 2.118065 3.100185 2.491645 1.094055 0.000000 6 C 2.479045 2.777996 3.472692 1.468082 2.162682 7 H 3.324141 3.716247 4.229718 2.162385 2.458411 8 C 3.069270 2.948049 4.124753 2.479239 3.323624 9 H 2.948523 2.595839 3.932246 2.780437 3.718381 10 H 4.124635 3.929501 5.190217 3.474650 4.232545 6 7 8 9 10 6 C 0.000000 7 H 1.093953 0.000000 8 C 1.333687 2.118728 0.000000 9 H 2.132606 3.101976 1.081477 0.000000 10 H 2.129043 2.496081 1.080655 1.802254 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.531467 -0.484452 -0.093350 2 1 0 1.195989 -1.426702 -0.503426 3 1 0 2.592652 -0.460042 0.106664 4 6 0 0.721664 0.549577 0.135762 5 1 0 1.104717 1.490693 0.541381 6 6 0 -0.720919 0.550218 -0.136670 7 1 0 -1.103270 1.492644 -0.539625 8 6 0 -1.532021 -0.482829 0.094951 9 1 0 -1.198149 -1.428457 0.499809 10 1 0 -2.593083 -0.463219 -0.108955 --------------------------------------------------------------------- Rotational constants (GHZ): 21.3636326 5.6485991 4.6120605 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 70.6374097335 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\butadiene opt min pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000532 0.000660 0.000635 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464773094315E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-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 -0.000374443 -0.000741625 0.000112163 2 1 0.000038412 -0.000032627 -0.000037605 3 1 -0.000049904 -0.000061687 0.000051886 4 6 -0.001139802 0.000617165 0.000126091 5 1 -0.000075973 0.000115503 -0.000077886 6 6 0.001488341 0.000389178 -0.000657470 7 1 0.000183007 -0.000067155 0.000185830 8 6 0.000540798 -0.001194522 0.000290123 9 1 -0.000307373 0.000431978 0.000038866 10 1 -0.000303062 0.000543793 -0.000031998 ------------------------------------------------------------------- Cartesian Forces: Max 0.001488341 RMS 0.000509345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001607851 RMS 0.000375540 Search for a local minimum. Step number 11 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 6 5 7 9 8 10 11 DE= -1.21D-04 DEPred=-1.36D-04 R= 8.91D-01 TightC=F SS= 1.41D+00 RLast= 7.60D-02 DXNew= 3.5676D-01 2.2788D-01 Trust test= 8.91D-01 RLast= 7.60D-02 DXMaxT set to 2.28D-01 ITU= 1 0 -1 0 0 -1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00187 0.01504 0.01952 0.02297 0.02682 Eigenvalues --- 0.02722 0.04491 0.12517 0.15707 0.15837 Eigenvalues --- 0.16003 0.16069 0.16122 0.20780 0.21860 Eigenvalues --- 0.34174 0.36962 0.37178 0.37225 0.37230 Eigenvalues --- 0.39676 0.43337 0.60777 0.75587 RFO step: Lambda=-2.94937832D-05 EMin= 1.86787069D-03 Quartic linear search produced a step of -0.09769. Iteration 1 RMS(Cart)= 0.01780996 RMS(Int)= 0.00014186 Iteration 2 RMS(Cart)= 0.00020503 RMS(Int)= 0.00000826 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04278 0.00005 -0.00004 0.00002 -0.00002 2.04276 R2 2.04118 0.00006 -0.00004 0.00002 -0.00001 2.04117 R3 2.51943 0.00092 0.00056 0.00044 0.00100 2.52043 R4 2.06746 0.00013 -0.00002 -0.00014 -0.00016 2.06730 R5 2.77427 0.00161 0.00186 0.00139 0.00325 2.77752 R6 2.06727 0.00013 -0.00020 0.00004 -0.00016 2.06711 R7 2.52030 -0.00010 -0.00039 0.00054 0.00015 2.52045 R8 2.04370 -0.00020 -0.00019 -0.00065 -0.00084 2.04285 R9 2.04214 -0.00025 -0.00076 -0.00094 -0.00170 2.04044 A1 1.97669 -0.00002 0.00026 0.00015 0.00041 1.97710 A2 2.15643 -0.00008 -0.00012 -0.00059 -0.00071 2.15572 A3 2.15004 0.00010 -0.00014 0.00045 0.00030 2.15034 A4 2.11556 0.00013 -0.00054 0.00174 0.00120 2.11675 A5 2.17159 -0.00025 0.00011 -0.00221 -0.00210 2.16950 A6 1.99595 0.00012 0.00043 0.00047 0.00090 1.99686 A7 1.99563 0.00022 0.00089 0.00080 0.00168 1.99732 A8 2.17127 -0.00026 -0.00011 -0.00189 -0.00200 2.16927 A9 2.11613 0.00004 -0.00076 0.00115 0.00039 2.11651 A10 2.15861 -0.00027 -0.00006 -0.00208 -0.00217 2.15644 A11 2.15354 -0.00024 -0.00020 -0.00192 -0.00215 2.15138 A12 1.97102 0.00051 0.00026 0.00409 0.00432 1.97534 D1 -3.12879 -0.00002 0.00000 -0.00146 -0.00146 -3.13025 D2 -0.00163 -0.00003 -0.00004 -0.00122 -0.00126 -0.00289 D3 0.00464 -0.00003 -0.00009 -0.00143 -0.00153 0.00311 D4 3.13180 -0.00004 -0.00013 -0.00120 -0.00133 3.13047 D5 -2.46108 0.00011 -0.00207 0.03767 0.03559 -2.42549 D6 0.69913 0.00003 -0.00366 0.03446 0.03081 0.72994 D7 0.66696 0.00010 -0.00212 0.03790 0.03578 0.70274 D8 -2.45601 0.00003 -0.00370 0.03470 0.03100 -2.42501 D9 -0.01051 0.00031 0.00210 0.00222 0.00433 -0.00618 D10 3.13791 -0.00033 0.00265 -0.01307 -0.01042 3.12749 D11 -3.13226 0.00023 0.00041 -0.00119 -0.00078 -3.13304 D12 0.01616 -0.00041 0.00096 -0.01648 -0.01552 0.00064 Item Value Threshold Converged? Maximum Force 0.001608 0.000450 NO RMS Force 0.000376 0.000300 NO Maximum Displacement 0.050575 0.001800 NO RMS Displacement 0.017826 0.001200 NO Predicted change in Energy=-1.597620D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.165305 -1.489507 0.027443 2 1 0 -7.707328 -2.463540 -0.072735 3 1 0 -9.222548 -1.535114 0.243912 4 6 0 -7.493439 -0.343799 -0.094405 5 1 0 -7.992166 0.622577 0.024577 6 6 0 -6.053491 -0.253772 -0.375048 7 1 0 -5.528769 0.518475 0.194902 8 6 0 -5.410160 -1.021426 -1.255819 9 1 0 -5.892862 -1.789424 -1.843869 10 1 0 -4.353271 -0.932532 -1.458195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080981 0.000000 3 H 1.080139 1.805030 0.000000 4 C 1.333754 2.130615 2.126855 0.000000 5 H 2.119171 3.100761 2.493507 1.093969 0.000000 6 C 2.479678 2.776625 3.473884 1.469801 2.164751 7 H 3.318337 3.702723 4.226539 2.164980 2.471472 8 C 3.075173 2.959115 4.128846 2.479539 3.317969 9 H 2.959014 2.623668 3.938314 2.777104 3.703501 10 H 4.129037 3.938677 5.193277 3.473785 4.225936 6 7 8 9 10 6 C 0.000000 7 H 1.093865 0.000000 8 C 1.333764 2.118952 0.000000 9 H 2.131072 3.100896 1.081030 0.000000 10 H 2.127127 2.493982 1.079755 1.803704 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.534557 -0.481801 -0.097012 2 1 0 1.203032 -1.417802 -0.524227 3 1 0 2.594281 -0.458967 0.110749 4 6 0 0.720910 0.547500 0.142607 5 1 0 1.097859 1.482752 0.566847 6 6 0 -0.720901 0.547571 -0.142868 7 1 0 -1.098220 1.482643 -0.566912 8 6 0 -1.534481 -0.481703 0.097149 9 1 0 -1.203056 -1.418918 0.521898 10 1 0 -2.594404 -0.459113 -0.107604 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4147399 5.6253629 4.6124211 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 70.6215856597 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\butadiene opt min pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000043 0.000297 -0.000148 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464579038755E-01 A.U. after 11 cycles NFock= 10 Conv=0.94D-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 0.000110455 0.000089982 0.000022331 2 1 0.000031480 -0.000025492 -0.000019691 3 1 -0.000007346 -0.000032954 0.000011701 4 6 -0.000517958 -0.000100470 0.000097176 5 1 0.000079939 0.000046177 -0.000065962 6 6 0.000559817 -0.000091846 -0.000184489 7 1 -0.000090085 0.000064951 0.000077910 8 6 -0.000238659 -0.000043370 0.000015205 9 1 -0.000143236 0.000044655 -0.000004484 10 1 0.000215593 0.000048367 0.000050302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000559817 RMS 0.000166535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000307360 RMS 0.000104944 Search for a local minimum. Step number 12 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 6 5 7 9 8 10 11 12 DE= -1.94D-05 DEPred=-1.60D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 6.99D-02 DXNew= 3.8324D-01 2.0982D-01 Trust test= 1.21D+00 RLast= 6.99D-02 DXMaxT set to 2.28D-01 ITU= 1 1 0 -1 0 0 -1 0 0 1 1 0 Eigenvalues --- 0.00121 0.01517 0.02113 0.02302 0.02683 Eigenvalues --- 0.02724 0.04691 0.12452 0.15027 0.15859 Eigenvalues --- 0.16008 0.16054 0.16189 0.20408 0.21836 Eigenvalues --- 0.34147 0.36976 0.37149 0.37221 0.37235 Eigenvalues --- 0.38860 0.43524 0.61254 0.74945 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-9.92718112D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26292 -0.26292 Iteration 1 RMS(Cart)= 0.01908086 RMS(Int)= 0.00015452 Iteration 2 RMS(Cart)= 0.00022381 RMS(Int)= 0.00000226 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04276 0.00004 -0.00001 0.00014 0.00013 2.04289 R2 2.04117 0.00001 0.00000 0.00002 0.00002 2.04118 R3 2.52043 -0.00009 0.00026 -0.00071 -0.00045 2.51998 R4 2.06730 0.00000 -0.00004 -0.00008 -0.00012 2.06718 R5 2.77752 0.00031 0.00085 0.00020 0.00106 2.77858 R6 2.06711 0.00004 -0.00004 0.00021 0.00016 2.06727 R7 2.52045 -0.00015 0.00004 -0.00032 -0.00028 2.52017 R8 2.04285 0.00003 -0.00022 0.00007 -0.00016 2.04269 R9 2.04044 0.00021 -0.00045 0.00081 0.00037 2.04081 A1 1.97710 -0.00001 0.00011 -0.00022 -0.00011 1.97699 A2 2.15572 -0.00005 -0.00019 -0.00035 -0.00054 2.15518 A3 2.15034 0.00006 0.00008 0.00057 0.00065 2.15099 A4 2.11675 0.00019 0.00031 0.00178 0.00209 2.11884 A5 2.16950 -0.00016 -0.00055 -0.00139 -0.00194 2.16756 A6 1.99686 -0.00002 0.00024 -0.00040 -0.00016 1.99670 A7 1.99732 -0.00005 0.00044 -0.00095 -0.00050 1.99681 A8 2.16927 -0.00016 -0.00053 -0.00094 -0.00146 2.16781 A9 2.11651 0.00021 0.00010 0.00188 0.00198 2.11849 A10 2.15644 -0.00012 -0.00057 -0.00104 -0.00161 2.15483 A11 2.15138 -0.00002 -0.00057 -0.00044 -0.00101 2.15037 A12 1.97534 0.00015 0.00114 0.00149 0.00261 1.97795 D1 -3.13025 -0.00001 -0.00038 -0.00072 -0.00110 -3.13135 D2 -0.00289 -0.00001 -0.00033 -0.00124 -0.00158 -0.00447 D3 0.00311 -0.00001 -0.00040 -0.00060 -0.00100 0.00211 D4 3.13047 -0.00001 -0.00035 -0.00113 -0.00148 3.12899 D5 -2.42549 0.00004 0.00936 0.02690 0.03626 -2.38923 D6 0.72994 0.00004 0.00810 0.02735 0.03545 0.76538 D7 0.70274 0.00004 0.00941 0.02642 0.03583 0.73857 D8 -2.42501 0.00003 0.00815 0.02687 0.03502 -2.39000 D9 -0.00618 0.00005 0.00114 0.00047 0.00161 -0.00457 D10 3.12749 0.00004 -0.00274 0.00310 0.00036 3.12786 D11 -3.13304 0.00005 -0.00020 0.00097 0.00077 -3.13227 D12 0.00064 0.00004 -0.00408 0.00360 -0.00048 0.00015 Item Value Threshold Converged? Maximum Force 0.000307 0.000450 YES RMS Force 0.000105 0.000300 YES Maximum Displacement 0.052676 0.001800 NO RMS Displacement 0.019096 0.001200 NO Predicted change in Energy=-4.063569D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.165086 -1.489689 0.035337 2 1 0 -7.703823 -2.464053 -0.045424 3 1 0 -9.223679 -1.534716 0.245272 4 6 0 -7.494955 -0.344898 -0.101193 5 1 0 -7.994720 0.623233 -0.003298 6 6 0 -6.052247 -0.259178 -0.371754 7 1 0 -5.526550 0.499764 0.215084 8 6 0 -5.410052 -1.016798 -1.261768 9 1 0 -5.897021 -1.770018 -1.865065 10 1 0 -4.351205 -0.931710 -1.456429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081051 0.000000 3 H 1.080147 1.805030 0.000000 4 C 1.333515 2.130154 2.127014 0.000000 5 H 2.120131 3.101246 2.495770 1.093904 0.000000 6 C 2.478703 2.774107 3.473571 1.470359 2.165088 7 H 3.309397 3.686814 4.220045 2.165203 2.480886 8 C 3.081610 2.972445 4.133178 2.478952 3.309676 9 H 2.972244 2.656560 3.946586 2.774095 3.687027 10 H 4.133086 3.947032 5.196191 3.473353 4.219554 6 7 8 9 10 6 C 0.000000 7 H 1.093951 0.000000 8 C 1.333615 2.120053 0.000000 9 H 2.129956 3.100997 1.080947 0.000000 10 H 2.126585 2.494897 1.079949 1.805351 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.537458 -0.478837 -0.100881 2 1 0 1.210785 -1.408024 -0.546489 3 1 0 2.595554 -0.457950 0.115255 4 6 0 0.719805 0.544330 0.149789 5 1 0 1.089039 1.473503 0.593557 6 6 0 -0.719735 0.544231 -0.149678 7 1 0 -1.089097 1.473098 -0.594095 8 6 0 -1.537545 -0.478985 0.100809 9 1 0 -1.210637 -1.408061 0.546225 10 1 0 -2.595547 -0.457002 -0.114687 --------------------------------------------------------------------- Rotational constants (GHZ): 21.4927369 5.6020480 4.6156684 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 70.6133580554 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\butadiene opt min pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000037 0.000434 0.000012 Ang= 0.05 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464529526570E-01 A.U. after 12 cycles NFock= 11 Conv=0.18D-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 0.000005652 0.000011986 0.000017866 2 1 0.000023960 -0.000022421 -0.000013300 3 1 0.000004223 -0.000005824 -0.000006851 4 6 -0.000230025 -0.000005607 0.000065808 5 1 0.000065883 0.000000551 -0.000034928 6 6 0.000323302 -0.000026981 -0.000035889 7 1 -0.000101465 -0.000000117 -0.000003908 8 6 -0.000186754 0.000195757 0.000092699 9 1 -0.000002281 -0.000066520 -0.000052646 10 1 0.000097506 -0.000080824 -0.000028850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000323302 RMS 0.000097877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000134360 RMS 0.000054364 Search for a local minimum. Step number 13 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 6 5 7 9 8 10 11 12 13 DE= -4.95D-06 DEPred=-4.06D-06 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 7.15D-02 DXNew= 3.8324D-01 2.1463D-01 Trust test= 1.22D+00 RLast= 7.15D-02 DXMaxT set to 2.28D-01 ITU= 1 1 1 0 -1 0 0 -1 0 0 1 1 0 Eigenvalues --- 0.00100 0.01518 0.02035 0.02290 0.02682 Eigenvalues --- 0.02725 0.04714 0.12928 0.14226 0.15887 Eigenvalues --- 0.16022 0.16062 0.16290 0.20091 0.21854 Eigenvalues --- 0.34144 0.36896 0.37188 0.37226 0.37293 Eigenvalues --- 0.38795 0.43307 0.60997 0.74641 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 RFO step: Lambda=-2.37534481D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36789 -0.45314 0.08525 Iteration 1 RMS(Cart)= 0.00589478 RMS(Int)= 0.00001515 Iteration 2 RMS(Cart)= 0.00002108 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04289 0.00003 0.00005 0.00009 0.00014 2.04303 R2 2.04118 -0.00001 0.00001 -0.00001 0.00000 2.04118 R3 2.51998 0.00000 -0.00025 0.00016 -0.00009 2.51989 R4 2.06718 -0.00003 -0.00003 -0.00008 -0.00011 2.06707 R5 2.77858 0.00013 0.00011 0.00051 0.00062 2.77920 R6 2.06727 -0.00005 0.00007 -0.00017 -0.00010 2.06717 R7 2.52017 -0.00008 -0.00012 -0.00014 -0.00025 2.51991 R8 2.04269 0.00008 0.00001 0.00021 0.00022 2.04292 R9 2.04081 0.00009 0.00028 0.00013 0.00041 2.04122 A1 1.97699 0.00001 -0.00008 0.00002 -0.00005 1.97694 A2 2.15518 -0.00002 -0.00014 -0.00010 -0.00023 2.15495 A3 2.15099 0.00002 0.00021 0.00008 0.00029 2.15128 A4 2.11884 0.00009 0.00067 0.00039 0.00106 2.11990 A5 2.16756 -0.00005 -0.00053 -0.00009 -0.00063 2.16693 A6 1.99670 -0.00004 -0.00014 -0.00029 -0.00042 1.99628 A7 1.99681 -0.00005 -0.00033 -0.00027 -0.00060 1.99621 A8 2.16781 -0.00008 -0.00037 -0.00032 -0.00068 2.16712 A9 2.11849 0.00013 0.00069 0.00058 0.00128 2.11977 A10 2.15483 0.00000 -0.00041 0.00015 -0.00026 2.15457 A11 2.15037 0.00007 -0.00019 0.00057 0.00038 2.15075 A12 1.97795 -0.00007 0.00059 -0.00071 -0.00012 1.97784 D1 -3.13135 -0.00001 -0.00028 -0.00076 -0.00104 -3.13238 D2 -0.00447 0.00000 -0.00047 0.00020 -0.00027 -0.00474 D3 0.00211 0.00000 -0.00024 -0.00020 -0.00043 0.00167 D4 3.12899 0.00001 -0.00043 0.00076 0.00033 3.12932 D5 -2.38923 0.00000 0.01030 0.00031 0.01062 -2.37862 D6 0.76538 0.00001 0.01041 0.00053 0.01095 0.77633 D7 0.73857 0.00001 0.01013 0.00121 0.01134 0.74991 D8 -2.39000 0.00002 0.01024 0.00143 0.01167 -2.37832 D9 -0.00457 -0.00001 0.00022 -0.00038 -0.00015 -0.00473 D10 3.12786 0.00004 0.00102 -0.00009 0.00093 3.12879 D11 -3.13227 0.00000 0.00035 -0.00014 0.00021 -3.13206 D12 0.00015 0.00005 0.00115 0.00015 0.00130 0.00145 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.016586 0.001800 NO RMS Displacement 0.005896 0.001200 NO Predicted change in Energy=-5.335466D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.164952 -1.489783 0.037917 2 1 0 -7.702563 -2.464160 -0.037023 3 1 0 -9.224052 -1.534845 0.245264 4 6 0 -7.495371 -0.345242 -0.102893 5 1 0 -7.995193 0.623484 -0.012075 6 6 0 -6.051709 -0.260727 -0.370505 7 1 0 -5.526279 0.494347 0.221440 8 6 0 -5.410208 -1.014993 -1.263663 9 1 0 -5.898437 -1.763929 -1.871470 10 1 0 -4.350575 -0.932214 -1.456228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081125 0.000000 3 H 1.080146 1.805060 0.000000 4 C 1.333469 2.130042 2.127135 0.000000 5 H 2.120663 3.101580 2.496938 1.093846 0.000000 6 C 2.478545 2.773382 3.473659 1.470687 2.165048 7 H 3.306516 3.681818 4.218022 2.165047 2.483292 8 C 3.083529 2.976511 4.134308 2.478680 3.306542 9 H 2.976240 2.666532 3.948766 2.773217 3.681504 10 H 4.134347 3.949281 5.197019 3.473585 4.217702 6 7 8 9 10 6 C 0.000000 7 H 1.093898 0.000000 8 C 1.333480 2.120639 0.000000 9 H 2.129790 3.101385 1.081066 0.000000 10 H 2.126862 2.496383 1.080165 1.805562 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.538374 -0.477901 -0.102088 2 1 0 1.213137 -1.404925 -0.553394 3 1 0 2.595844 -0.457983 0.117175 4 6 0 0.719487 0.543407 0.151864 5 1 0 1.085765 1.470512 0.602216 6 6 0 -0.719488 0.543257 -0.151901 7 1 0 -1.085950 1.470420 -0.602108 8 6 0 -1.538388 -0.478051 0.102071 9 1 0 -1.212812 -1.404839 0.553477 10 1 0 -2.595895 -0.457456 -0.117044 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5130896 5.5949877 4.6167211 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 70.6100733082 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\butadiene opt min pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000142 -0.000012 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464523268669E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-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 0.000002901 0.000025329 -0.000016675 2 1 0.000013286 0.000003218 0.000007641 3 1 0.000015390 0.000009346 0.000007294 4 6 -0.000088228 -0.000022696 -0.000022956 5 1 0.000028162 -0.000024627 0.000009249 6 6 0.000099094 0.000027533 0.000033111 7 1 -0.000039402 -0.000028891 -0.000024288 8 6 -0.000032883 0.000085516 0.000063142 9 1 0.000026817 -0.000030256 -0.000031281 10 1 -0.000025137 -0.000044471 -0.000025237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099094 RMS 0.000038624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064563 RMS 0.000024057 Search for a local minimum. Step number 14 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 6 5 7 9 8 10 11 12 13 14 DE= -6.26D-07 DEPred=-5.34D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 2.25D-02 DXMaxT set to 2.28D-01 ITU= 0 1 1 1 0 -1 0 0 -1 0 0 1 1 0 Eigenvalues --- 0.00096 0.01558 0.02057 0.02282 0.02717 Eigenvalues --- 0.02766 0.04639 0.12169 0.13675 0.15812 Eigenvalues --- 0.16021 0.16049 0.16158 0.19359 0.21839 Eigenvalues --- 0.34696 0.36005 0.37187 0.37200 0.37235 Eigenvalues --- 0.38927 0.43372 0.61463 0.74980 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 RFO step: Lambda=-4.23279708D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09994 -0.06959 -0.04866 0.01831 Iteration 1 RMS(Cart)= 0.00113134 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04303 0.00000 0.00002 0.00001 0.00002 2.04305 R2 2.04118 -0.00001 0.00000 -0.00004 -0.00004 2.04114 R3 2.51989 -0.00005 -0.00004 -0.00006 -0.00010 2.51979 R4 2.06707 -0.00003 -0.00001 -0.00010 -0.00011 2.06696 R5 2.77920 0.00003 0.00003 0.00016 0.00019 2.77939 R6 2.06717 -0.00005 0.00000 -0.00015 -0.00015 2.06701 R7 2.51991 -0.00003 -0.00004 -0.00005 -0.00008 2.51983 R8 2.04292 0.00003 0.00003 0.00007 0.00010 2.04302 R9 2.04122 -0.00002 0.00008 -0.00008 0.00000 2.04122 A1 1.97694 0.00001 -0.00002 0.00010 0.00009 1.97702 A2 2.15495 -0.00001 -0.00003 -0.00008 -0.00011 2.15484 A3 2.15128 0.00000 0.00004 -0.00003 0.00002 2.15130 A4 2.11990 0.00002 0.00015 0.00010 0.00025 2.12015 A5 2.16693 -0.00001 -0.00008 -0.00007 -0.00015 2.16678 A6 1.99628 -0.00001 -0.00006 -0.00005 -0.00011 1.99617 A7 1.99621 0.00000 -0.00011 0.00001 -0.00010 1.99612 A8 2.16712 -0.00003 -0.00008 -0.00019 -0.00027 2.16685 A9 2.11977 0.00003 0.00018 0.00019 0.00037 2.12014 A10 2.15457 0.00002 -0.00003 0.00014 0.00010 2.15468 A11 2.15075 0.00004 0.00005 0.00025 0.00029 2.15105 A12 1.97784 -0.00006 -0.00001 -0.00039 -0.00040 1.97744 D1 -3.13238 0.00002 -0.00011 0.00081 0.00070 -3.13169 D2 -0.00474 0.00000 -0.00005 -0.00014 -0.00019 -0.00493 D3 0.00167 0.00000 -0.00005 0.00012 0.00007 0.00174 D4 3.12932 -0.00002 0.00001 -0.00083 -0.00082 3.12850 D5 -2.37862 0.00001 0.00151 0.00078 0.00229 -2.37633 D6 0.77633 0.00001 0.00161 0.00078 0.00239 0.77872 D7 0.74991 -0.00001 0.00157 -0.00010 0.00146 0.75137 D8 -2.37832 0.00000 0.00166 -0.00010 0.00156 -2.37677 D9 -0.00473 0.00000 -0.00005 0.00003 -0.00002 -0.00475 D10 3.12879 0.00001 0.00029 -0.00003 0.00026 3.12905 D11 -3.13206 0.00000 0.00006 0.00003 0.00009 -3.13197 D12 0.00145 0.00001 0.00040 -0.00003 0.00037 0.00182 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.003008 0.001800 NO RMS Displacement 0.001131 0.001200 YES Predicted change in Energy=-7.112594D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.164955 -1.489771 0.038185 2 1 0 -7.702207 -2.464093 -0.035432 3 1 0 -9.224025 -1.534842 0.245576 4 6 0 -7.495578 -0.345289 -0.103559 5 1 0 -7.995271 0.623510 -0.013510 6 6 0 -6.051638 -0.260967 -0.370297 7 1 0 -5.526429 0.493318 0.222700 8 6 0 -5.410228 -1.014613 -1.263975 9 1 0 -5.898550 -1.762728 -1.872812 10 1 0 -4.350457 -0.932587 -1.456112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081138 0.000000 3 H 1.080125 1.805104 0.000000 4 C 1.333416 2.129946 2.127078 0.000000 5 H 2.120712 3.101557 2.497087 1.093788 0.000000 6 C 2.478492 2.773134 3.473628 1.470789 2.165019 7 H 3.305829 3.680614 4.217365 2.165006 2.483531 8 C 3.083815 2.977160 4.134541 2.478556 3.305988 9 H 2.977080 2.668531 3.949466 2.773065 3.680676 10 H 4.134462 3.949439 5.197126 3.473630 4.217489 6 7 8 9 10 6 C 0.000000 7 H 1.093817 0.000000 8 C 1.333435 2.120745 0.000000 9 H 2.129853 3.101513 1.081118 0.000000 10 H 2.126990 2.496903 1.080167 1.805371 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.538488 -0.477789 -0.102260 2 1 0 1.213428 -1.404284 -0.554809 3 1 0 2.595930 -0.457861 0.117033 4 6 0 0.719438 0.543132 0.152447 5 1 0 1.085277 1.470037 0.603426 6 6 0 -0.719421 0.543125 -0.152354 7 1 0 -1.085150 1.469924 -0.603709 8 6 0 -1.538537 -0.477786 0.102285 9 1 0 -1.213401 -1.404177 0.554948 10 1 0 -2.595897 -0.457733 -0.117594 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5172865 5.5938143 4.6170831 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 70.6099995761 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\butadiene opt min pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000028 0.000015 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464522657874E-01 A.U. after 9 cycles NFock= 8 Conv=0.53D-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 -0.000006597 -0.000014750 0.000020362 2 1 0.000000636 0.000000386 -0.000010999 3 1 0.000000746 0.000003503 -0.000012094 4 6 0.000010823 0.000019359 0.000023117 5 1 0.000001630 -0.000008773 -0.000013870 6 6 0.000005483 0.000017285 0.000004523 7 1 -0.000010073 -0.000016678 -0.000012099 8 6 0.000007008 0.000026934 0.000026233 9 1 0.000016914 -0.000009814 -0.000011586 10 1 -0.000026570 -0.000017452 -0.000013586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026934 RMS 0.000014496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031129 RMS 0.000010655 Search for a local minimum. Step number 15 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 6 5 7 9 8 10 11 12 13 14 15 DE= -6.11D-08 DEPred=-7.11D-08 R= 8.59D-01 Trust test= 8.59D-01 RLast= 4.20D-03 DXMaxT set to 2.28D-01 ITU= 0 0 1 1 1 0 -1 0 0 -1 0 0 1 1 0 Eigenvalues --- 0.00091 0.01889 0.02053 0.02285 0.02717 Eigenvalues --- 0.03553 0.04659 0.09480 0.13598 0.15330 Eigenvalues --- 0.15938 0.16035 0.16100 0.18629 0.21798 Eigenvalues --- 0.33163 0.36250 0.37187 0.37201 0.37242 Eigenvalues --- 0.39690 0.43484 0.61961 0.74659 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.04793377D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.87080 0.36220 -0.33763 0.12188 -0.01725 Iteration 1 RMS(Cart)= 0.00033441 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04305 0.00000 0.00002 -0.00001 0.00000 2.04306 R2 2.04114 0.00000 0.00000 -0.00002 -0.00002 2.04112 R3 2.51979 0.00001 0.00006 -0.00006 0.00000 2.51979 R4 2.06696 -0.00001 0.00000 -0.00005 -0.00005 2.06691 R5 2.77939 -0.00001 0.00006 -0.00004 0.00002 2.77941 R6 2.06701 -0.00002 -0.00002 -0.00007 -0.00009 2.06692 R7 2.51983 0.00000 -0.00002 -0.00001 -0.00002 2.51980 R8 2.04302 0.00001 0.00004 -0.00001 0.00003 2.04305 R9 2.04122 -0.00002 0.00003 -0.00009 -0.00006 2.04116 A1 1.97702 0.00000 0.00000 0.00006 0.00006 1.97708 A2 2.15484 0.00000 0.00000 -0.00003 -0.00003 2.15482 A3 2.15130 0.00000 0.00000 -0.00003 -0.00003 2.15127 A4 2.12015 0.00000 0.00002 0.00000 0.00002 2.12017 A5 2.16678 0.00000 0.00004 -0.00005 -0.00001 2.16677 A6 1.99617 0.00000 -0.00005 0.00005 -0.00001 1.99616 A7 1.99612 0.00000 -0.00004 0.00007 0.00002 1.99614 A8 2.16685 -0.00001 -0.00001 -0.00006 -0.00007 2.16678 A9 2.12014 0.00000 0.00005 0.00000 0.00005 2.12019 A10 2.15468 0.00001 0.00006 0.00006 0.00012 2.15479 A11 2.15105 0.00002 0.00012 0.00005 0.00017 2.15122 A12 1.97744 -0.00003 -0.00017 -0.00011 -0.00029 1.97715 D1 -3.13169 -0.00002 -0.00024 -0.00017 -0.00041 -3.13209 D2 -0.00493 0.00000 0.00010 -0.00004 0.00006 -0.00487 D3 0.00174 0.00000 -0.00003 0.00002 -0.00001 0.00173 D4 3.12850 0.00002 0.00031 0.00015 0.00046 3.12896 D5 -2.37633 -0.00001 -0.00100 0.00037 -0.00063 -2.37696 D6 0.77872 -0.00001 -0.00093 0.00031 -0.00063 0.77809 D7 0.75137 0.00001 -0.00068 0.00049 -0.00019 0.75118 D8 -2.37677 0.00001 -0.00061 0.00042 -0.00019 -2.37695 D9 -0.00475 0.00000 -0.00013 0.00006 -0.00007 -0.00482 D10 3.12905 0.00000 -0.00003 -0.00003 -0.00007 3.12898 D11 -3.13197 0.00000 -0.00006 -0.00001 -0.00007 -3.13204 D12 0.00182 0.00000 0.00004 -0.00010 -0.00006 0.00176 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000808 0.001800 YES RMS Displacement 0.000334 0.001200 YES Predicted change in Energy=-2.055380D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0811 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0801 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3334 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0938 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4708 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0938 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3334 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0811 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0802 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.275 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.4633 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.2602 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.4757 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.1474 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3719 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.369 -DE/DX = 0.0 ! ! A8 A(4,6,8) 124.1515 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.4749 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.4538 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.2459 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.299 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.4323 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.2824 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0999 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.2498 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -136.1535 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 44.6173 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 43.0505 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -136.1787 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) -0.2719 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 179.2813 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) -179.4487 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.1045 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -8.164955 -1.489771 0.038185 2 1 0 -7.702207 -2.464093 -0.035432 3 1 0 -9.224025 -1.534842 0.245576 4 6 0 -7.495578 -0.345289 -0.103559 5 1 0 -7.995271 0.623510 -0.013510 6 6 0 -6.051638 -0.260967 -0.370297 7 1 0 -5.526429 0.493318 0.222700 8 6 0 -5.410228 -1.014613 -1.263975 9 1 0 -5.898550 -1.762728 -1.872812 10 1 0 -4.350457 -0.932587 -1.456112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081138 0.000000 3 H 1.080125 1.805104 0.000000 4 C 1.333416 2.129946 2.127078 0.000000 5 H 2.120712 3.101557 2.497087 1.093788 0.000000 6 C 2.478492 2.773134 3.473628 1.470789 2.165019 7 H 3.305829 3.680614 4.217365 2.165006 2.483531 8 C 3.083815 2.977160 4.134541 2.478556 3.305988 9 H 2.977080 2.668531 3.949466 2.773065 3.680676 10 H 4.134462 3.949439 5.197126 3.473630 4.217489 6 7 8 9 10 6 C 0.000000 7 H 1.093817 0.000000 8 C 1.333435 2.120745 0.000000 9 H 2.129853 3.101513 1.081118 0.000000 10 H 2.126990 2.496903 1.080167 1.805371 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.538488 -0.477789 -0.102260 2 1 0 1.213428 -1.404284 -0.554809 3 1 0 2.595930 -0.457861 0.117033 4 6 0 0.719438 0.543132 0.152447 5 1 0 1.085277 1.470037 0.603426 6 6 0 -0.719421 0.543125 -0.152354 7 1 0 -1.085150 1.469924 -0.603709 8 6 0 -1.538537 -0.477786 0.102285 9 1 0 -1.213401 -1.404177 0.554948 10 1 0 -2.595897 -0.457733 -0.117594 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5172865 5.5938143 4.6170831 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03430 -0.94201 -0.80280 -0.68311 -0.61422 Alpha occ. eigenvalues -- -0.54480 -0.53673 -0.47186 -0.43498 -0.41331 Alpha occ. eigenvalues -- -0.35901 Alpha virt. eigenvalues -- 0.01945 0.06358 0.15998 0.19575 0.21083 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23590 Alpha virt. eigenvalues -- 0.24262 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03430 -0.94201 -0.80280 -0.68311 -0.61422 1 1 C 1S 0.36783 -0.47757 0.37315 0.22770 -0.04127 2 1PX -0.11687 0.02858 0.10607 0.12953 -0.34809 3 1PY 0.10337 -0.09705 -0.13105 -0.29618 -0.14099 4 1PZ 0.02204 -0.02765 -0.01887 -0.11776 -0.09465 5 2 H 1S 0.14536 -0.17416 0.22757 0.26517 0.14758 6 3 H 1S 0.12216 -0.21092 0.22890 0.17461 -0.25324 7 4 C 1S 0.50841 -0.32403 -0.28407 -0.30962 0.00223 8 1PX -0.05418 -0.22632 0.23246 -0.14598 -0.29117 9 1PY -0.08923 0.10311 -0.23131 -0.13389 -0.30508 10 1PZ -0.03976 0.01373 -0.01213 -0.12962 -0.11792 11 5 H 1S 0.18136 -0.13798 -0.19874 -0.27752 -0.26570 12 6 C 1S 0.50839 0.32407 -0.28400 0.30968 0.00229 13 1PX 0.05420 -0.22632 -0.23250 -0.14588 0.29112 14 1PY -0.08922 -0.10313 -0.23129 0.13400 -0.30502 15 1PZ 0.03973 0.01371 0.01213 -0.12967 0.11803 16 7 H 1S 0.18135 0.13798 -0.19870 0.27760 -0.26564 17 8 C 1S 0.36778 0.47760 0.37311 -0.22780 -0.04133 18 1PX 0.11687 0.02861 -0.10601 0.12948 0.34814 19 1PY 0.10336 0.09706 -0.13098 0.29617 -0.14097 20 1PZ -0.02205 -0.02767 0.01882 -0.11773 0.09480 21 9 H 1S 0.14536 0.17418 0.22751 -0.26521 0.14760 22 10 H 1S 0.12215 0.21093 0.22882 -0.17457 -0.25334 6 7 8 9 10 O O O O O Eigenvalues -- -0.54480 -0.53673 -0.47186 -0.43498 -0.41331 1 1 C 1S -0.01892 -0.01250 0.01538 -0.00806 0.04589 2 1PX -0.15718 0.44824 0.19206 0.31092 -0.14282 3 1PY 0.40269 -0.07080 0.38441 0.11582 -0.06728 4 1PZ 0.16560 0.15141 0.08617 0.12736 0.42744 5 2 H 1S -0.27083 -0.09288 -0.31051 -0.21712 -0.04652 6 3 H 1S -0.09573 0.32537 0.17132 0.27264 -0.01832 7 4 C 1S 0.00872 -0.05359 -0.08179 0.05076 -0.02539 8 1PX 0.31056 -0.04358 0.06047 -0.40068 -0.08559 9 1PY -0.30669 0.24084 -0.20666 -0.14848 -0.32684 10 1PZ -0.00052 0.24781 -0.25008 -0.11125 0.38968 11 5 H 1S -0.11319 0.17819 -0.25734 -0.23393 -0.14545 12 6 C 1S 0.00861 0.05366 0.08175 0.05077 0.02545 13 1PX -0.31046 -0.04463 0.06032 0.40071 -0.08553 14 1PY -0.30590 -0.24165 0.20671 -0.14849 0.32693 15 1PZ -0.00020 0.24786 -0.25015 0.11122 0.38958 16 7 H 1S -0.11260 -0.17846 0.25746 -0.23390 0.14543 17 8 C 1S -0.01904 0.01242 -0.01537 -0.00804 -0.04584 18 1PX 0.15587 0.44866 0.19210 -0.31073 -0.14306 19 1PY 0.40252 0.07208 -0.38441 0.11562 0.06728 20 1PZ -0.16601 0.15108 0.08633 -0.12753 0.42731 21 9 H 1S -0.27114 0.09207 0.31056 -0.21699 0.04650 22 10 H 1S -0.09475 -0.32567 -0.17140 0.27255 0.01840 11 12 13 14 15 O V V V V Eigenvalues -- -0.35901 0.01945 0.06358 0.15998 0.19575 1 1 C 1S -0.02268 -0.02396 -0.03309 0.00370 -0.08186 2 1PX -0.07045 -0.07663 0.10634 0.13604 0.01761 3 1PY -0.23496 -0.23137 0.13223 0.00096 -0.29735 4 1PZ 0.49361 0.48045 -0.40994 0.03064 -0.09048 5 2 H 1S 0.00859 -0.00160 -0.00257 0.09533 -0.25141 6 3 H 1S 0.01039 0.00732 0.01038 -0.21663 0.08778 7 4 C 1S 0.00551 0.00898 0.00697 -0.27190 -0.03613 8 1PX -0.07225 0.08609 -0.09149 0.57611 0.04526 9 1PY -0.11066 0.16879 -0.21626 0.02104 -0.35054 10 1PZ 0.41745 -0.41342 0.49312 0.12147 -0.20131 11 5 H 1S 0.06060 0.04702 0.06008 -0.05918 0.39836 12 6 C 1S 0.00549 -0.00900 0.00686 0.27190 -0.03603 13 1PX 0.07233 0.08620 0.09149 0.57611 -0.04524 14 1PY -0.11078 -0.16889 -0.21635 -0.02107 -0.35058 15 1PZ -0.41746 -0.41338 -0.49305 0.12149 0.20143 16 7 H 1S 0.06061 -0.04701 0.06014 0.05920 0.39837 17 8 C 1S -0.02270 0.02400 -0.03303 -0.00373 -0.08188 18 1PX 0.07069 -0.07681 -0.10648 0.13599 -0.01776 19 1PY -0.23501 0.23141 0.13227 -0.00090 -0.29736 20 1PZ -0.49360 0.48042 0.40988 0.03073 0.09049 21 9 H 1S 0.00860 0.00158 -0.00258 -0.09525 -0.25135 22 10 H 1S 0.01036 -0.00734 0.01031 0.21662 0.08769 16 17 18 19 20 V V V V V Eigenvalues -- 0.21083 0.21446 0.21753 0.23287 0.23334 1 1 C 1S -0.07955 0.19025 -0.09253 0.17437 0.40840 2 1PX 0.07997 -0.22593 0.44290 0.36992 0.12180 3 1PY 0.18233 0.36068 -0.12752 0.07859 0.09269 4 1PZ 0.10786 0.11614 0.04435 0.10378 0.05726 5 2 H 1S 0.30246 0.13386 0.13360 0.08516 -0.15041 6 3 H 1S -0.04524 0.02303 -0.34991 -0.45699 -0.39583 7 4 C 1S 0.24533 -0.39031 0.26700 0.04413 -0.23176 8 1PX -0.04793 -0.15145 0.17632 -0.22119 -0.20669 9 1PY 0.29867 0.22502 -0.14710 -0.12068 0.03820 10 1PZ 0.07863 0.03276 -0.04467 -0.08835 -0.00925 11 5 H 1S -0.43711 0.15016 -0.10883 0.14853 0.18474 12 6 C 1S -0.24521 0.39128 0.26575 -0.04149 -0.23241 13 1PX -0.04802 -0.15206 -0.17568 -0.22367 0.20362 14 1PY -0.29882 -0.22548 -0.14583 0.11939 0.04014 15 1PZ 0.07883 0.03282 0.04442 -0.08808 0.00802 16 7 H 1S 0.43717 -0.15063 -0.10875 -0.14997 0.18251 17 8 C 1S 0.07950 -0.19040 -0.09161 -0.18092 0.40607 18 1PX 0.07951 -0.22765 -0.44215 0.37116 -0.11646 19 1PY -0.18233 -0.36114 -0.12610 -0.07883 0.09168 20 1PZ 0.10777 0.11596 -0.04501 0.10420 -0.05594 21 9 H 1S -0.30226 -0.13346 0.13413 -0.08143 -0.15164 22 10 H 1S 0.04485 -0.02449 -0.35006 0.46257 -0.38941 21 22 V V Eigenvalues -- 0.23590 0.24262 1 1 C 1S -0.20207 -0.37803 2 1PX 0.07773 0.06682 3 1PY 0.30166 0.14909 4 1PZ 0.14603 0.06882 5 2 H 1S 0.42493 0.40853 6 3 H 1S 0.02547 0.16865 7 4 C 1S -0.17902 -0.01334 8 1PX -0.11174 0.02086 9 1PY -0.15693 -0.28339 10 1PZ -0.10923 -0.08060 11 5 H 1S 0.27915 0.20744 12 6 C 1S -0.17873 0.01323 13 1PX 0.11248 0.02092 14 1PY -0.15736 0.28338 15 1PZ 0.10960 -0.08063 16 7 H 1S 0.27957 -0.20735 17 8 C 1S -0.20153 0.37789 18 1PX -0.07922 0.06713 19 1PY 0.30195 -0.14902 20 1PZ -0.14649 0.06885 21 9 H 1S 0.42540 -0.40852 22 10 H 1S 0.02370 -0.16829 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.03934 1.09643 3 1PY -0.05133 0.04587 1.06594 4 1PZ -0.00989 0.02898 0.02952 1.04958 5 2 H 1S 0.55356 -0.27004 -0.68623 -0.34087 0.84622 6 3 H 1S 0.55679 0.79038 0.04345 0.17562 -0.00047 7 4 C 1S 0.32542 -0.32355 0.38955 0.09277 0.00429 8 1PX 0.30042 -0.11407 0.39582 -0.05563 -0.01144 9 1PY -0.39589 0.40494 -0.19089 -0.40236 0.01451 10 1PZ -0.09596 -0.05703 -0.39983 0.79947 0.00337 11 5 H 1S -0.00798 0.00466 -0.02165 -0.01320 0.08891 12 6 C 1S -0.00453 0.01840 0.00050 0.01514 -0.01915 13 1PX -0.01081 0.02878 -0.00661 -0.00267 -0.02848 14 1PY 0.00785 0.00178 -0.01073 0.03010 0.00012 15 1PZ -0.00459 0.02118 -0.01216 -0.01013 -0.00393 16 7 H 1S 0.03269 -0.04103 0.00354 0.07039 0.00638 17 8 C 1S -0.01059 0.01276 0.01821 -0.03164 0.00229 18 1PX -0.01277 0.00769 -0.00473 0.00010 0.00957 19 1PY 0.01821 0.00468 0.04776 -0.09509 -0.00110 20 1PZ 0.03164 0.00004 0.09508 -0.13920 -0.00727 21 9 H 1S 0.00229 -0.00957 -0.00111 0.00728 0.01500 22 10 H 1S 0.00386 -0.00205 -0.00700 0.01000 -0.00279 6 7 8 9 10 6 3 H 1S 0.85116 7 4 C 1S -0.01424 1.10586 8 1PX 0.00119 0.01168 0.97876 9 1PY 0.00992 0.05836 0.02666 1.03796 10 1PZ 0.00281 0.02515 0.00893 0.03117 0.99013 11 5 H 1S -0.02233 0.56274 0.27280 0.68031 0.32765 12 6 C 1S 0.05262 0.26147 -0.46084 -0.02299 -0.10665 13 1PX 0.07809 0.46082 -0.63704 -0.02243 -0.18313 14 1PY -0.00600 -0.02298 0.02241 0.09258 0.01957 15 1PZ 0.01772 0.10671 -0.18321 -0.01956 0.18100 16 7 H 1S -0.01135 -0.02063 0.02969 0.01343 -0.01624 17 8 C 1S 0.00386 -0.00453 0.01081 0.00785 0.00458 18 1PX 0.00206 -0.01839 0.02879 -0.00176 0.02117 19 1PY -0.00700 0.00049 0.00663 -0.01072 0.01216 20 1PZ -0.01001 -0.01515 -0.00263 -0.03009 -0.01013 21 9 H 1S -0.00279 -0.01914 0.02847 0.00012 0.00393 22 10 H 1S 0.00861 0.05261 -0.07809 -0.00600 -0.01770 11 12 13 14 15 11 5 H 1S 0.85877 12 6 C 1S -0.02063 1.10587 13 1PX -0.02969 -0.01169 0.97875 14 1PY 0.01342 0.05836 -0.02664 1.03797 15 1PZ 0.01621 -0.02514 0.00894 -0.03117 0.99016 16 7 H 1S -0.00238 0.56273 -0.27273 0.68025 -0.32787 17 8 C 1S 0.03269 0.32539 -0.30043 -0.39583 0.09600 18 1PX 0.04106 0.32357 -0.11404 -0.40510 -0.05727 19 1PY 0.00355 0.38959 -0.39591 -0.19080 0.39985 20 1PZ -0.07035 -0.09267 -0.05577 0.40243 0.79932 21 9 H 1S 0.00638 0.00429 0.01144 0.01449 -0.00337 22 10 H 1S -0.01135 -0.01423 -0.00120 0.00991 -0.00283 16 17 18 19 20 16 7 H 1S 0.85877 17 8 C 1S -0.00798 1.11922 18 1PX -0.00466 -0.03937 1.09640 19 1PY -0.02167 -0.05136 -0.04583 1.06592 20 1PZ 0.01319 0.00991 0.02897 -0.02954 1.04958 21 9 H 1S 0.08890 0.55359 0.26996 -0.68617 0.34099 22 10 H 1S -0.02232 0.55680 -0.79030 0.04345 -0.17593 21 22 21 9 H 1S 0.84621 22 10 H 1S -0.00052 0.85115 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.00000 1.09643 3 1PY 0.00000 0.00000 1.06594 4 1PZ 0.00000 0.00000 0.00000 1.04958 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84622 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85116 7 4 C 1S 0.00000 1.10586 8 1PX 0.00000 0.00000 0.97876 9 1PY 0.00000 0.00000 0.00000 1.03796 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.99013 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85877 12 6 C 1S 0.00000 1.10587 13 1PX 0.00000 0.00000 0.97875 14 1PY 0.00000 0.00000 0.00000 1.03797 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.99016 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.85877 17 8 C 1S 0.00000 1.11922 18 1PX 0.00000 0.00000 1.09640 19 1PY 0.00000 0.00000 0.00000 1.06592 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04958 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 0.84621 22 10 H 1S 0.00000 0.85115 Gross orbital populations: 1 1 1 C 1S 1.11920 2 1PX 1.09643 3 1PY 1.06594 4 1PZ 1.04958 5 2 H 1S 0.84622 6 3 H 1S 0.85116 7 4 C 1S 1.10586 8 1PX 0.97876 9 1PY 1.03796 10 1PZ 0.99013 11 5 H 1S 0.85877 12 6 C 1S 1.10587 13 1PX 0.97875 14 1PY 1.03797 15 1PZ 0.99016 16 7 H 1S 0.85877 17 8 C 1S 1.11922 18 1PX 1.09640 19 1PY 1.06592 20 1PZ 1.04958 21 9 H 1S 0.84621 22 10 H 1S 0.85115 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331145 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.846219 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851159 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112706 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858769 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112756 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.858766 0.000000 0.000000 0.000000 8 C 0.000000 4.331113 0.000000 0.000000 9 H 0.000000 0.000000 0.846214 0.000000 10 H 0.000000 0.000000 0.000000 0.851154 Mulliken charges: 1 1 C -0.331145 2 H 0.153781 3 H 0.148841 4 C -0.112706 5 H 0.141231 6 C -0.112756 7 H 0.141234 8 C -0.331113 9 H 0.153786 10 H 0.148846 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028524 4 C 0.028526 6 C 0.028479 8 C -0.028480 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.1432 Z= -0.0006 Tot= 0.1432 N-N= 7.060999957611D+01 E-N=-1.143405920123D+02 KE=-1.311224753488D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034297 -1.013608 2 O -0.942013 -0.919940 3 O -0.802799 -0.789220 4 O -0.683111 -0.673571 5 O -0.614220 -0.577708 6 O -0.544801 -0.475374 7 O -0.536728 -0.498318 8 O -0.471859 -0.460871 9 O -0.434982 -0.423346 10 O -0.413308 -0.383733 11 O -0.359008 -0.340435 12 V 0.019449 -0.241444 13 V 0.063583 -0.213480 14 V 0.159980 -0.164501 15 V 0.195747 -0.190157 16 V 0.210833 -0.215695 17 V 0.214461 -0.145223 18 V 0.217529 -0.160814 19 V 0.232865 -0.178415 20 V 0.233337 -0.205498 21 V 0.235900 -0.192339 22 V 0.242622 -0.195002 Total kinetic energy from orbitals=-1.311224753488D+01 1|1| IMPERIAL COLLEGE-CHWS-289|FOpt|RPM6|ZDO|C4H6|PK1615|05-Mar-2018|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gf print||Title Card Required||0,1|C,-8.1649554346,-1.4897707564,0.038184 6135|H,-7.7022071712,-2.4640929442,-0.0354317263|H,-9.2240248202,-1.53 48421806,0.2455756662|C,-7.4955775296,-0.3452888442,-0.1035592506|H,-7 .995271423,0.6235095949,-0.0135102527|C,-6.051638187,-0.2609673395,-0. 370296542|H,-5.5264290758,0.4933177555,0.2226995292|C,-5.4102280994,-1 .0146128873,-1.2639750794|H,-5.8985499065,-1.7627281113,-1.8728120402| H,-4.3504568627,-0.932587157,-1.4561118876||Version=EM64W-G09RevD.01|S tate=1-A|HF=0.0464523|RMSD=5.294e-009|RMSF=1.450e-005|Dipole=0.0008166 ,0.0522875,0.0209869|PG=C01 [X(C4H6)]||@ IF YOU BELIEVE CERTAIN WORDS, YOU BELIEVE THEIR HIDDEN ARGUMENTS. WHEN YOU BELIEVE SOMETHING IS RIGHT OR WRONG, TRUE OR FALSE, YOU BELIEVE THE ASSUMPTIONS IN THE WORDS WHICH EXPRESS THE ARGUMENTS. SUCH ASSUMPTIONS ARE OFTEN FULL OF HOLES, BUT REMAIN MOST PRECIOUS TO THE CONVINCED. -- THE OPEN-ENDED PROOF FROM THE PANOPLIA PROPHETICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 05 17:08:30 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\butadiene opt min pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-8.1649554346,-1.4897707564,0.0381846135 H,0,-7.7022071712,-2.4640929442,-0.0354317263 H,0,-9.2240248202,-1.5348421806,0.2455756662 C,0,-7.4955775296,-0.3452888442,-0.1035592506 H,0,-7.995271423,0.6235095949,-0.0135102527 C,0,-6.051638187,-0.2609673395,-0.370296542 H,0,-5.5264290758,0.4933177555,0.2226995292 C,0,-5.4102280994,-1.0146128873,-1.2639750794 H,0,-5.8985499065,-1.7627281113,-1.8728120402 H,0,-4.3504568627,-0.932587157,-1.4561118876 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0811 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0801 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3334 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0938 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.4708 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0938 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.3334 calculate D2E/DX2 analytically ! ! R8 R(8,9) 1.0811 calculate D2E/DX2 analytically ! ! R9 R(8,10) 1.0802 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.275 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.4633 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.2602 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 121.4757 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 124.1474 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 114.3719 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 114.369 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 124.1515 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 121.4749 calculate D2E/DX2 analytically ! ! A10 A(6,8,9) 123.4538 calculate D2E/DX2 analytically ! ! A11 A(6,8,10) 123.2459 calculate D2E/DX2 analytically ! ! A12 A(9,8,10) 113.299 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -179.4323 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -0.2824 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.0999 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 179.2498 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) -136.1535 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) 44.6173 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) 43.0505 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) -136.1787 calculate D2E/DX2 analytically ! ! D9 D(4,6,8,9) -0.2719 calculate D2E/DX2 analytically ! ! D10 D(4,6,8,10) 179.2813 calculate D2E/DX2 analytically ! ! D11 D(7,6,8,9) -179.4487 calculate D2E/DX2 analytically ! ! D12 D(7,6,8,10) 0.1045 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 -8.164955 -1.489771 0.038185 2 1 0 -7.702207 -2.464093 -0.035432 3 1 0 -9.224025 -1.534842 0.245576 4 6 0 -7.495578 -0.345289 -0.103559 5 1 0 -7.995271 0.623510 -0.013510 6 6 0 -6.051638 -0.260967 -0.370297 7 1 0 -5.526429 0.493318 0.222700 8 6 0 -5.410228 -1.014613 -1.263975 9 1 0 -5.898550 -1.762728 -1.872812 10 1 0 -4.350457 -0.932587 -1.456112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081138 0.000000 3 H 1.080125 1.805104 0.000000 4 C 1.333416 2.129946 2.127078 0.000000 5 H 2.120712 3.101557 2.497087 1.093788 0.000000 6 C 2.478492 2.773134 3.473628 1.470789 2.165019 7 H 3.305829 3.680614 4.217365 2.165006 2.483531 8 C 3.083815 2.977160 4.134541 2.478556 3.305988 9 H 2.977080 2.668531 3.949466 2.773065 3.680676 10 H 4.134462 3.949439 5.197126 3.473630 4.217489 6 7 8 9 10 6 C 0.000000 7 H 1.093817 0.000000 8 C 1.333435 2.120745 0.000000 9 H 2.129853 3.101513 1.081118 0.000000 10 H 2.126990 2.496903 1.080167 1.805371 0.000000 Stoichiometry C4H6 Framework group C1[X(C4H6)] Deg. of freedom 24 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.538488 -0.477789 -0.102260 2 1 0 1.213428 -1.404284 -0.554809 3 1 0 2.595930 -0.457861 0.117033 4 6 0 0.719438 0.543132 0.152447 5 1 0 1.085277 1.470037 0.603426 6 6 0 -0.719421 0.543125 -0.152354 7 1 0 -1.085150 1.469924 -0.603709 8 6 0 -1.538537 -0.477786 0.102285 9 1 0 -1.213401 -1.404177 0.554948 10 1 0 -2.595897 -0.457733 -0.117594 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5172865 5.5938143 4.6170831 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.907320556101 -0.902889586917 -0.193243767579 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 2.293046029291 -2.653712611799 -1.048437900400 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 4.905596534089 -0.865232406125 0.221160480580 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 1.359541680657 1.026371402880 0.288082536118 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 2.050876552714 2.777967795742 1.140310528280 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 -1.359508424257 1.026356632226 -0.287907447623 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 -2.050635884187 2.777753021839 -1.140843754764 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 -2.907412777393 -0.902884686805 0.193290376736 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -2.292995017729 -2.653509065086 1.048700506319 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -4.905534424824 -0.864989302875 -0.222220045936 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 70.6099995761 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 22 RedAO= F EigKep= 0.00D+00 NBF= 22 NBsUse= 22 1.00D-04 EigRej= 0.00D+00 NBFU= 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\pk1615\Desktop\Gaussian files\Exercise 1\butadiene opt min pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=887849. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.464522657872E-01 A.U. after 2 cycles NFock= 1 Conv=0.87D-09 -V/T= 1.0035 Range of M.O.s used for correlation: 1 22 NBasis= 22 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 22 NOA= 11 NOB= 11 NVA= 11 NVB= 11 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871888. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 33. LinEq1: Iter= 0 NonCon= 33 RMS=3.63D-01 Max=3.20D+00 NDo= 33 AX will form 33 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 33 RMS=4.17D-02 Max=2.32D-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=7.14D-05 Max=2.78D-04 NDo= 33 LinEq1: Iter= 5 NonCon= 33 RMS=8.87D-06 Max=3.00D-05 NDo= 33 LinEq1: Iter= 6 NonCon= 33 RMS=9.75D-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=6.75D-08 NDo= 33 LinEq1: Iter= 9 NonCon= 0 RMS=1.81D-09 Max=8.85D-09 NDo= 33 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 32.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.03430 -0.94201 -0.80280 -0.68311 -0.61422 Alpha occ. eigenvalues -- -0.54480 -0.53673 -0.47186 -0.43498 -0.41331 Alpha occ. eigenvalues -- -0.35901 Alpha virt. eigenvalues -- 0.01945 0.06358 0.15998 0.19575 0.21083 Alpha virt. eigenvalues -- 0.21446 0.21753 0.23287 0.23334 0.23590 Alpha virt. eigenvalues -- 0.24262 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.03430 -0.94201 -0.80280 -0.68311 -0.61422 1 1 C 1S 0.36783 -0.47757 0.37315 0.22770 -0.04127 2 1PX -0.11687 0.02858 0.10607 0.12953 -0.34809 3 1PY 0.10337 -0.09705 -0.13105 -0.29618 -0.14099 4 1PZ 0.02204 -0.02765 -0.01887 -0.11776 -0.09465 5 2 H 1S 0.14536 -0.17416 0.22757 0.26517 0.14758 6 3 H 1S 0.12216 -0.21092 0.22890 0.17461 -0.25324 7 4 C 1S 0.50841 -0.32403 -0.28407 -0.30962 0.00223 8 1PX -0.05418 -0.22632 0.23246 -0.14598 -0.29117 9 1PY -0.08923 0.10311 -0.23131 -0.13389 -0.30508 10 1PZ -0.03976 0.01373 -0.01213 -0.12962 -0.11792 11 5 H 1S 0.18136 -0.13798 -0.19874 -0.27752 -0.26570 12 6 C 1S 0.50839 0.32407 -0.28400 0.30968 0.00229 13 1PX 0.05420 -0.22632 -0.23250 -0.14588 0.29112 14 1PY -0.08922 -0.10313 -0.23129 0.13400 -0.30502 15 1PZ 0.03973 0.01371 0.01213 -0.12967 0.11803 16 7 H 1S 0.18135 0.13798 -0.19870 0.27760 -0.26564 17 8 C 1S 0.36778 0.47760 0.37311 -0.22780 -0.04133 18 1PX 0.11687 0.02861 -0.10601 0.12948 0.34814 19 1PY 0.10336 0.09706 -0.13098 0.29617 -0.14097 20 1PZ -0.02205 -0.02767 0.01882 -0.11773 0.09480 21 9 H 1S 0.14536 0.17418 0.22751 -0.26521 0.14760 22 10 H 1S 0.12215 0.21093 0.22882 -0.17457 -0.25334 6 7 8 9 10 O O O O O Eigenvalues -- -0.54480 -0.53673 -0.47186 -0.43498 -0.41331 1 1 C 1S -0.01892 -0.01250 0.01538 -0.00806 0.04589 2 1PX -0.15718 0.44824 0.19206 0.31092 -0.14282 3 1PY 0.40269 -0.07080 0.38441 0.11582 -0.06728 4 1PZ 0.16560 0.15141 0.08617 0.12736 0.42744 5 2 H 1S -0.27083 -0.09288 -0.31051 -0.21712 -0.04652 6 3 H 1S -0.09573 0.32537 0.17132 0.27264 -0.01832 7 4 C 1S 0.00872 -0.05359 -0.08179 0.05076 -0.02539 8 1PX 0.31056 -0.04358 0.06047 -0.40068 -0.08559 9 1PY -0.30669 0.24084 -0.20666 -0.14848 -0.32684 10 1PZ -0.00052 0.24781 -0.25008 -0.11125 0.38968 11 5 H 1S -0.11319 0.17819 -0.25734 -0.23393 -0.14545 12 6 C 1S 0.00861 0.05366 0.08175 0.05077 0.02545 13 1PX -0.31046 -0.04463 0.06032 0.40071 -0.08553 14 1PY -0.30590 -0.24165 0.20671 -0.14849 0.32693 15 1PZ -0.00020 0.24786 -0.25015 0.11122 0.38958 16 7 H 1S -0.11260 -0.17846 0.25746 -0.23390 0.14543 17 8 C 1S -0.01904 0.01242 -0.01537 -0.00804 -0.04584 18 1PX 0.15587 0.44866 0.19210 -0.31073 -0.14306 19 1PY 0.40252 0.07208 -0.38441 0.11562 0.06728 20 1PZ -0.16601 0.15108 0.08633 -0.12753 0.42731 21 9 H 1S -0.27114 0.09207 0.31056 -0.21699 0.04650 22 10 H 1S -0.09475 -0.32567 -0.17140 0.27255 0.01840 11 12 13 14 15 O V V V V Eigenvalues -- -0.35901 0.01945 0.06358 0.15998 0.19575 1 1 C 1S -0.02268 -0.02396 -0.03309 0.00370 -0.08186 2 1PX -0.07045 -0.07663 0.10634 0.13604 0.01761 3 1PY -0.23496 -0.23137 0.13223 0.00096 -0.29735 4 1PZ 0.49361 0.48045 -0.40994 0.03064 -0.09048 5 2 H 1S 0.00859 -0.00160 -0.00257 0.09533 -0.25141 6 3 H 1S 0.01039 0.00732 0.01038 -0.21663 0.08778 7 4 C 1S 0.00551 0.00898 0.00697 -0.27190 -0.03613 8 1PX -0.07225 0.08609 -0.09149 0.57611 0.04526 9 1PY -0.11066 0.16879 -0.21626 0.02104 -0.35054 10 1PZ 0.41745 -0.41342 0.49312 0.12147 -0.20131 11 5 H 1S 0.06060 0.04702 0.06008 -0.05918 0.39836 12 6 C 1S 0.00549 -0.00900 0.00686 0.27190 -0.03603 13 1PX 0.07233 0.08620 0.09149 0.57611 -0.04524 14 1PY -0.11078 -0.16889 -0.21635 -0.02107 -0.35058 15 1PZ -0.41746 -0.41338 -0.49305 0.12149 0.20143 16 7 H 1S 0.06061 -0.04701 0.06014 0.05920 0.39837 17 8 C 1S -0.02270 0.02400 -0.03303 -0.00373 -0.08188 18 1PX 0.07069 -0.07681 -0.10648 0.13599 -0.01776 19 1PY -0.23501 0.23141 0.13227 -0.00090 -0.29736 20 1PZ -0.49360 0.48042 0.40988 0.03073 0.09049 21 9 H 1S 0.00860 0.00158 -0.00258 -0.09525 -0.25135 22 10 H 1S 0.01036 -0.00734 0.01031 0.21662 0.08769 16 17 18 19 20 V V V V V Eigenvalues -- 0.21083 0.21446 0.21753 0.23287 0.23334 1 1 C 1S -0.07955 0.19025 -0.09253 0.17437 0.40840 2 1PX 0.07997 -0.22593 0.44290 0.36992 0.12180 3 1PY 0.18233 0.36068 -0.12752 0.07859 0.09269 4 1PZ 0.10786 0.11614 0.04435 0.10378 0.05726 5 2 H 1S 0.30246 0.13386 0.13360 0.08516 -0.15041 6 3 H 1S -0.04524 0.02303 -0.34991 -0.45699 -0.39583 7 4 C 1S 0.24533 -0.39031 0.26700 0.04412 -0.23176 8 1PX -0.04793 -0.15145 0.17632 -0.22119 -0.20669 9 1PY 0.29867 0.22502 -0.14710 -0.12068 0.03820 10 1PZ 0.07863 0.03276 -0.04467 -0.08835 -0.00925 11 5 H 1S -0.43711 0.15016 -0.10883 0.14853 0.18474 12 6 C 1S -0.24521 0.39128 0.26575 -0.04149 -0.23241 13 1PX -0.04802 -0.15206 -0.17568 -0.22367 0.20362 14 1PY -0.29882 -0.22548 -0.14583 0.11939 0.04014 15 1PZ 0.07883 0.03282 0.04442 -0.08808 0.00802 16 7 H 1S 0.43717 -0.15063 -0.10875 -0.14997 0.18251 17 8 C 1S 0.07950 -0.19040 -0.09161 -0.18092 0.40607 18 1PX 0.07951 -0.22765 -0.44215 0.37116 -0.11646 19 1PY -0.18233 -0.36114 -0.12610 -0.07883 0.09168 20 1PZ 0.10777 0.11596 -0.04501 0.10420 -0.05594 21 9 H 1S -0.30226 -0.13346 0.13413 -0.08143 -0.15164 22 10 H 1S 0.04485 -0.02449 -0.35006 0.46256 -0.38942 21 22 V V Eigenvalues -- 0.23590 0.24262 1 1 C 1S -0.20207 -0.37803 2 1PX 0.07773 0.06682 3 1PY 0.30166 0.14909 4 1PZ 0.14603 0.06882 5 2 H 1S 0.42493 0.40853 6 3 H 1S 0.02547 0.16865 7 4 C 1S -0.17902 -0.01334 8 1PX -0.11174 0.02086 9 1PY -0.15693 -0.28339 10 1PZ -0.10923 -0.08060 11 5 H 1S 0.27915 0.20744 12 6 C 1S -0.17873 0.01323 13 1PX 0.11248 0.02092 14 1PY -0.15736 0.28338 15 1PZ 0.10960 -0.08063 16 7 H 1S 0.27957 -0.20735 17 8 C 1S -0.20153 0.37789 18 1PX -0.07922 0.06713 19 1PY 0.30195 -0.14902 20 1PZ -0.14648 0.06885 21 9 H 1S 0.42540 -0.40852 22 10 H 1S 0.02370 -0.16829 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.03934 1.09643 3 1PY -0.05133 0.04587 1.06594 4 1PZ -0.00989 0.02898 0.02952 1.04958 5 2 H 1S 0.55356 -0.27004 -0.68623 -0.34087 0.84622 6 3 H 1S 0.55679 0.79038 0.04345 0.17562 -0.00047 7 4 C 1S 0.32542 -0.32355 0.38955 0.09277 0.00429 8 1PX 0.30042 -0.11407 0.39582 -0.05563 -0.01144 9 1PY -0.39589 0.40494 -0.19089 -0.40236 0.01451 10 1PZ -0.09596 -0.05703 -0.39983 0.79947 0.00337 11 5 H 1S -0.00798 0.00466 -0.02165 -0.01320 0.08891 12 6 C 1S -0.00453 0.01840 0.00050 0.01514 -0.01915 13 1PX -0.01081 0.02878 -0.00661 -0.00267 -0.02848 14 1PY 0.00785 0.00178 -0.01073 0.03010 0.00012 15 1PZ -0.00459 0.02118 -0.01216 -0.01013 -0.00393 16 7 H 1S 0.03269 -0.04103 0.00354 0.07039 0.00638 17 8 C 1S -0.01059 0.01276 0.01821 -0.03164 0.00229 18 1PX -0.01277 0.00769 -0.00473 0.00010 0.00957 19 1PY 0.01821 0.00468 0.04776 -0.09509 -0.00110 20 1PZ 0.03164 0.00004 0.09508 -0.13920 -0.00727 21 9 H 1S 0.00229 -0.00957 -0.00111 0.00728 0.01500 22 10 H 1S 0.00386 -0.00205 -0.00700 0.01000 -0.00279 6 7 8 9 10 6 3 H 1S 0.85116 7 4 C 1S -0.01424 1.10586 8 1PX 0.00119 0.01168 0.97876 9 1PY 0.00992 0.05836 0.02666 1.03796 10 1PZ 0.00281 0.02515 0.00893 0.03117 0.99013 11 5 H 1S -0.02233 0.56274 0.27280 0.68031 0.32765 12 6 C 1S 0.05262 0.26147 -0.46084 -0.02299 -0.10665 13 1PX 0.07809 0.46082 -0.63704 -0.02243 -0.18313 14 1PY -0.00600 -0.02298 0.02241 0.09258 0.01957 15 1PZ 0.01772 0.10671 -0.18321 -0.01956 0.18100 16 7 H 1S -0.01135 -0.02063 0.02969 0.01343 -0.01624 17 8 C 1S 0.00386 -0.00453 0.01081 0.00785 0.00458 18 1PX 0.00206 -0.01839 0.02879 -0.00176 0.02117 19 1PY -0.00700 0.00049 0.00663 -0.01072 0.01216 20 1PZ -0.01001 -0.01515 -0.00263 -0.03009 -0.01013 21 9 H 1S -0.00279 -0.01914 0.02847 0.00012 0.00393 22 10 H 1S 0.00861 0.05261 -0.07809 -0.00600 -0.01770 11 12 13 14 15 11 5 H 1S 0.85877 12 6 C 1S -0.02063 1.10587 13 1PX -0.02969 -0.01169 0.97875 14 1PY 0.01342 0.05836 -0.02664 1.03797 15 1PZ 0.01621 -0.02514 0.00894 -0.03117 0.99016 16 7 H 1S -0.00238 0.56273 -0.27273 0.68025 -0.32787 17 8 C 1S 0.03269 0.32539 -0.30043 -0.39583 0.09600 18 1PX 0.04106 0.32357 -0.11404 -0.40510 -0.05727 19 1PY 0.00355 0.38959 -0.39591 -0.19080 0.39985 20 1PZ -0.07035 -0.09267 -0.05577 0.40243 0.79932 21 9 H 1S 0.00638 0.00429 0.01144 0.01449 -0.00337 22 10 H 1S -0.01135 -0.01423 -0.00120 0.00991 -0.00283 16 17 18 19 20 16 7 H 1S 0.85877 17 8 C 1S -0.00798 1.11922 18 1PX -0.00466 -0.03937 1.09640 19 1PY -0.02167 -0.05136 -0.04583 1.06592 20 1PZ 0.01319 0.00991 0.02897 -0.02954 1.04958 21 9 H 1S 0.08890 0.55359 0.26996 -0.68617 0.34099 22 10 H 1S -0.02232 0.55680 -0.79030 0.04345 -0.17593 21 22 21 9 H 1S 0.84621 22 10 H 1S -0.00052 0.85115 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11920 2 1PX 0.00000 1.09643 3 1PY 0.00000 0.00000 1.06594 4 1PZ 0.00000 0.00000 0.00000 1.04958 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.84622 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85116 7 4 C 1S 0.00000 1.10586 8 1PX 0.00000 0.00000 0.97876 9 1PY 0.00000 0.00000 0.00000 1.03796 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.99013 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.85877 12 6 C 1S 0.00000 1.10587 13 1PX 0.00000 0.00000 0.97875 14 1PY 0.00000 0.00000 0.00000 1.03797 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.99016 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.85877 17 8 C 1S 0.00000 1.11922 18 1PX 0.00000 0.00000 1.09640 19 1PY 0.00000 0.00000 0.00000 1.06592 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04958 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 0.84621 22 10 H 1S 0.00000 0.85115 Gross orbital populations: 1 1 1 C 1S 1.11920 2 1PX 1.09643 3 1PY 1.06594 4 1PZ 1.04958 5 2 H 1S 0.84622 6 3 H 1S 0.85116 7 4 C 1S 1.10586 8 1PX 0.97876 9 1PY 1.03796 10 1PZ 0.99013 11 5 H 1S 0.85877 12 6 C 1S 1.10587 13 1PX 0.97875 14 1PY 1.03797 15 1PZ 0.99016 16 7 H 1S 0.85877 17 8 C 1S 1.11922 18 1PX 1.09640 19 1PY 1.06592 20 1PZ 1.04958 21 9 H 1S 0.84621 22 10 H 1S 0.85115 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.331145 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.846219 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.851159 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.112706 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.858769 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.112756 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.858766 0.000000 0.000000 0.000000 8 C 0.000000 4.331113 0.000000 0.000000 9 H 0.000000 0.000000 0.846214 0.000000 10 H 0.000000 0.000000 0.000000 0.851154 Mulliken charges: 1 1 C -0.331145 2 H 0.153781 3 H 0.148841 4 C -0.112706 5 H 0.141231 6 C -0.112756 7 H 0.141234 8 C -0.331113 9 H 0.153786 10 H 0.148846 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.028524 4 C 0.028526 6 C 0.028479 8 C -0.028480 APT charges: 1 1 C -0.427473 2 H 0.168160 3 H 0.195533 4 C -0.085347 5 H 0.149129 6 C -0.085410 7 H 0.149123 8 C -0.427419 9 H 0.168165 10 H 0.195521 Sum of APT charges = -0.00002 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063779 4 C 0.063782 6 C 0.063713 8 C -0.063733 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.1432 Z= -0.0006 Tot= 0.1432 N-N= 7.060999957611D+01 E-N=-1.143405920112D+02 KE=-1.311224753504D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.034297 -1.013608 2 O -0.942013 -0.919940 3 O -0.802799 -0.789220 4 O -0.683111 -0.673571 5 O -0.614220 -0.577708 6 O -0.544801 -0.475374 7 O -0.536728 -0.498318 8 O -0.471859 -0.460871 9 O -0.434982 -0.423346 10 O -0.413308 -0.383733 11 O -0.359008 -0.340435 12 V 0.019449 -0.241444 13 V 0.063583 -0.213480 14 V 0.159980 -0.164501 15 V 0.195747 -0.190157 16 V 0.210833 -0.215695 17 V 0.214461 -0.145223 18 V 0.217529 -0.160814 19 V 0.232865 -0.178415 20 V 0.233337 -0.205498 21 V 0.235900 -0.192339 22 V 0.242622 -0.195002 Total kinetic energy from orbitals=-1.311224753504D+01 Exact polarizability: 50.209 0.000 36.599 -3.207 0.000 11.232 Approx polarizability: 30.371 0.000 29.163 -1.596 0.000 7.192 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.4547 -0.2286 -0.1207 2.0150 2.6279 4.1143 Low frequencies --- 78.1174 282.0045 431.4165 Diagonal vibrational polarizability: 1.8275675 2.9965823 5.6179691 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 78.1169 282.0045 431.4165 Red. masses -- 1.6809 2.2344 1.3838 Frc consts -- 0.0060 0.1047 0.1517 IR Inten -- 0.2005 0.7305 7.4189 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.06 0.08 0.20 0.05 0.02 0.04 -0.02 0.04 2 1 -0.17 -0.18 0.39 0.38 -0.11 0.22 0.27 0.07 -0.29 3 1 -0.04 -0.05 -0.07 0.22 0.35 -0.07 -0.04 -0.02 0.49 4 6 0.02 0.06 -0.11 0.02 -0.08 -0.08 -0.05 -0.07 -0.07 5 1 0.15 0.17 -0.44 -0.03 0.04 -0.25 -0.12 -0.16 0.20 6 6 -0.02 0.06 0.11 -0.02 -0.08 0.08 -0.05 0.07 -0.07 7 1 -0.15 0.17 0.44 0.03 0.04 0.25 -0.12 0.16 0.20 8 6 0.07 -0.06 -0.08 -0.20 0.05 -0.02 0.04 0.02 0.04 9 1 0.17 -0.18 -0.39 -0.38 -0.11 -0.22 0.27 -0.07 -0.29 10 1 0.04 -0.05 0.07 -0.22 0.35 0.07 -0.04 0.02 0.49 4 5 6 A A A Frequencies -- 601.7809 675.2619 915.4402 Red. masses -- 1.7104 1.3262 1.5079 Frc consts -- 0.3649 0.3563 0.7445 IR Inten -- 1.8411 0.5695 5.0024 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.02 -0.02 0.02 0.00 0.12 0.01 0.03 2 1 -0.26 0.24 -0.28 -0.15 -0.12 0.36 -0.36 0.16 -0.02 3 1 -0.11 -0.38 0.29 0.08 0.17 -0.52 0.14 -0.52 -0.16 4 6 0.09 0.14 -0.02 -0.03 -0.02 0.11 0.08 0.01 0.02 5 1 -0.02 0.12 0.07 -0.08 0.01 0.08 -0.02 0.06 -0.02 6 6 0.09 -0.14 -0.02 0.03 -0.02 -0.11 -0.08 0.01 -0.02 7 1 -0.02 -0.12 0.07 0.08 0.01 -0.08 0.02 0.06 0.03 8 6 -0.05 -0.03 0.02 0.02 0.02 0.01 -0.12 0.01 -0.03 9 1 -0.26 -0.24 -0.28 0.15 -0.12 -0.36 0.36 0.16 0.02 10 1 -0.11 0.38 0.29 -0.08 0.17 0.52 -0.14 -0.52 0.16 7 8 9 A A A Frequencies -- 935.4137 973.0229 1038.7317 Red. masses -- 1.1660 1.3851 1.5461 Frc consts -- 0.6011 0.7726 0.9829 IR Inten -- 29.0010 4.7942 38.7680 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 0.01 -0.02 0.02 -0.10 -0.03 -0.04 2 1 0.15 0.05 -0.22 0.00 -0.10 0.20 0.34 -0.20 0.09 3 1 -0.06 0.03 0.23 0.03 0.02 -0.08 -0.12 0.42 0.20 4 6 -0.01 -0.02 0.07 0.05 0.05 -0.11 0.07 0.08 0.00 5 1 0.20 0.19 -0.54 -0.05 -0.26 0.60 0.19 -0.08 0.20 6 6 -0.01 0.02 0.07 -0.05 0.05 0.11 0.07 -0.08 0.00 7 1 0.20 -0.19 -0.54 0.05 -0.26 -0.60 0.19 0.08 0.20 8 6 -0.01 0.00 -0.03 -0.01 -0.02 -0.02 -0.10 0.03 -0.04 9 1 0.15 -0.05 -0.22 0.00 -0.10 -0.20 0.34 0.20 0.09 10 1 -0.06 -0.03 0.23 -0.03 0.02 0.08 -0.12 -0.42 0.20 10 11 12 A A A Frequencies -- 1045.1789 1046.8712 1136.8883 Red. masses -- 1.3422 1.3380 1.6115 Frc consts -- 0.8639 0.8640 1.2272 IR Inten -- 18.1301 134.7369 0.0673 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.11 0.03 0.05 -0.10 0.02 -0.05 -0.02 2 1 0.09 0.19 -0.46 -0.13 -0.18 0.46 0.27 -0.12 0.00 3 1 0.09 0.18 -0.43 -0.08 -0.21 0.42 0.04 0.04 -0.01 4 6 0.00 0.01 -0.03 -0.01 -0.02 0.03 0.11 0.06 0.09 5 1 0.02 0.00 -0.02 -0.02 -0.02 0.04 0.61 -0.11 0.00 6 6 0.00 0.01 0.03 -0.01 0.02 0.03 -0.11 0.06 -0.09 7 1 -0.02 0.00 0.02 -0.02 0.02 0.04 -0.61 -0.11 0.00 8 6 0.02 -0.04 -0.11 0.03 -0.05 -0.10 -0.02 -0.05 0.02 9 1 -0.09 0.19 0.46 -0.13 0.18 0.46 -0.27 -0.12 0.00 10 1 -0.09 0.18 0.43 -0.08 0.21 0.42 -0.04 0.04 0.01 13 14 15 A A A Frequencies -- 1259.3931 1285.9744 1328.6632 Red. masses -- 1.1426 1.3858 1.0874 Frc consts -- 1.0678 1.3503 1.1310 IR Inten -- 0.3129 0.2115 10.9207 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 0.03 -0.02 -0.06 -0.02 -0.02 0.03 0.01 2 1 -0.19 0.12 0.01 0.33 -0.16 -0.02 0.46 -0.15 0.04 3 1 0.00 0.05 0.02 0.01 -0.08 -0.03 0.03 -0.46 -0.18 4 6 -0.04 -0.01 -0.03 0.09 0.05 0.03 -0.03 0.03 0.00 5 1 0.60 -0.28 0.03 -0.50 0.29 -0.01 0.14 -0.04 0.02 6 6 -0.04 0.01 -0.03 -0.09 0.05 -0.03 -0.03 -0.03 0.00 7 1 0.60 0.28 0.03 0.50 0.29 0.01 0.14 0.04 0.02 8 6 0.01 -0.05 0.03 0.02 -0.06 0.02 -0.02 -0.03 0.01 9 1 -0.19 -0.12 0.01 -0.33 -0.16 0.02 0.46 0.15 0.04 10 1 0.00 -0.05 0.02 -0.01 -0.08 0.03 0.03 0.46 -0.18 16 17 18 A A A Frequencies -- 1350.5346 1778.4329 1789.4874 Red. masses -- 1.2726 8.4045 9.0939 Frc consts -- 1.3675 15.6616 17.1576 IR Inten -- 24.4667 2.3384 0.9393 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.02 -0.24 0.30 0.07 0.24 -0.29 -0.07 2 1 0.42 -0.12 0.04 0.11 0.16 0.10 -0.11 -0.18 -0.08 3 1 0.02 -0.49 -0.20 -0.20 -0.03 -0.08 0.19 -0.01 0.02 4 6 -0.08 0.00 -0.02 0.27 -0.33 -0.07 -0.38 0.29 0.05 5 1 0.09 -0.06 0.00 -0.23 -0.06 -0.10 -0.01 0.20 0.09 6 6 0.08 0.00 0.02 0.27 0.33 -0.07 0.37 0.28 -0.05 7 1 -0.09 -0.06 0.00 -0.23 0.06 -0.10 0.01 0.20 -0.09 8 6 0.03 0.06 -0.02 -0.24 -0.30 0.07 -0.24 -0.28 0.07 9 1 -0.43 -0.12 -0.04 0.11 -0.16 0.10 0.10 -0.18 0.08 10 1 -0.02 -0.49 0.20 -0.20 0.03 -0.08 -0.19 -0.01 -0.02 19 20 21 A A A Frequencies -- 2721.5340 2723.5753 2746.4759 Red. masses -- 1.0802 1.0832 1.0829 Frc consts -- 4.7141 4.7342 4.8128 IR Inten -- 34.2849 0.0401 73.9191 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 0.02 -0.04 -0.03 -0.02 0.03 0.02 0.01 2 1 -0.11 -0.38 -0.18 0.11 0.39 0.18 -0.05 -0.21 -0.10 3 1 -0.39 0.02 -0.07 0.42 -0.02 0.08 -0.29 0.01 -0.05 4 6 -0.01 -0.02 -0.01 0.00 0.02 0.01 0.02 0.04 0.02 5 1 0.13 0.33 0.16 -0.12 -0.29 -0.14 -0.19 -0.50 -0.24 6 6 -0.01 0.02 -0.01 0.00 0.02 -0.01 0.02 -0.04 0.02 7 1 0.13 -0.33 0.16 0.12 -0.29 0.14 -0.19 0.50 -0.24 8 6 0.04 -0.03 0.02 0.04 -0.03 0.02 0.03 -0.02 0.01 9 1 -0.11 0.38 -0.18 -0.11 0.39 -0.18 -0.05 0.21 -0.10 10 1 -0.39 -0.02 -0.07 -0.42 -0.02 -0.08 -0.30 -0.01 -0.05 22 23 24 A A A Frequencies -- 2752.5356 2784.5088 2790.5442 Red. masses -- 1.0854 1.0550 1.0544 Frc consts -- 4.8451 4.8194 4.8378 IR Inten -- 128.2293 140.7795 74.8593 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.01 0.03 -0.03 -0.01 -0.03 0.04 0.01 2 1 0.05 0.20 0.09 0.15 0.42 0.21 -0.15 -0.43 -0.21 3 1 0.25 -0.01 0.05 -0.49 -0.01 -0.10 0.49 0.01 0.10 4 6 -0.01 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.20 0.53 0.26 0.01 0.04 0.02 0.00 -0.02 -0.01 6 6 0.01 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.20 0.52 -0.25 0.01 -0.04 0.02 0.00 -0.02 0.01 8 6 0.03 -0.02 0.01 0.03 0.04 -0.01 0.03 0.03 -0.01 9 1 -0.05 0.20 -0.09 0.15 -0.43 0.21 0.15 -0.42 0.21 10 1 -0.24 -0.01 -0.05 -0.49 0.01 -0.10 -0.48 0.01 -0.10 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 54.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 83.87401 322.63159 390.88342 X 0.99998 0.00000 0.00661 Y 0.00000 1.00000 -0.00001 Z -0.00661 0.00001 0.99998 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.03267 0.26846 0.22158 Rotational constants (GHZ): 21.51729 5.59381 4.61708 Zero-point vibrational energy 206187.1 (Joules/Mol) 49.27989 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 112.39 405.74 620.71 865.83 971.55 (Kelvin) 1317.11 1345.85 1399.96 1494.50 1503.78 1506.21 1635.73 1811.98 1850.23 1911.65 1943.12 2558.77 2574.67 3915.68 3918.61 3951.56 3960.28 4006.28 4014.97 Zero-point correction= 0.078533 (Hartree/Particle) Thermal correction to Energy= 0.083449 Thermal correction to Enthalpy= 0.084393 Thermal correction to Gibbs Free Energy= 0.051317 Sum of electronic and zero-point Energies= 0.124985 Sum of electronic and thermal Energies= 0.129901 Sum of electronic and thermal Enthalpies= 0.130845 Sum of electronic and thermal Free Energies= 0.097769 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.365 16.167 69.615 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.884 Rotational 0.889 2.981 23.874 Vibrational 50.587 10.205 7.857 Vibration 1 0.599 1.964 3.938 Vibration 2 0.681 1.707 1.521 Vibration 3 0.792 1.402 0.854 Vibration 4 0.960 1.028 0.447 Q Log10(Q) Ln(Q) Total Bot 0.248901D-23 -23.603973 -54.350156 Total V=0 0.329911D+13 12.518397 28.824674 Vib (Bot) 0.432890D-35 -35.363622 -81.427749 Vib (Bot) 1 0.263711D+01 0.421128 0.969684 Vib (Bot) 2 0.681046D+00 -0.166824 -0.384126 Vib (Bot) 3 0.403429D+00 -0.394232 -0.907754 Vib (Bot) 4 0.247675D+00 -0.606118 -1.395637 Vib (V=0) 0.573783D+01 0.758748 1.747081 Vib (V=0) 1 0.318409D+01 0.502986 1.158167 Vib (V=0) 2 0.134488D+01 0.128684 0.296305 Vib (V=0) 3 0.114246D+01 0.057841 0.133184 Vib (V=0) 4 0.105798D+01 0.024478 0.056363 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.156175D+08 7.193612 16.563904 Rotational 0.368161D+05 4.566037 10.513689 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006597 -0.000014750 0.000020363 2 1 0.000000636 0.000000386 -0.000011000 3 1 0.000000746 0.000003503 -0.000012093 4 6 0.000010823 0.000019359 0.000023116 5 1 0.000001630 -0.000008774 -0.000013870 6 6 0.000005484 0.000017285 0.000004523 7 1 -0.000010073 -0.000016678 -0.000012099 8 6 0.000007008 0.000026935 0.000026232 9 1 0.000016914 -0.000009814 -0.000011586 10 1 -0.000026570 -0.000017452 -0.000013586 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026935 RMS 0.000014496 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031129 RMS 0.000010655 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 0.02549 0.02713 Eigenvalues --- 0.04660 0.04744 0.08558 0.08610 0.10479 Eigenvalues --- 0.10541 0.10952 0.11245 0.13354 0.14009 Eigenvalues --- 0.26893 0.26926 0.27507 0.27645 0.28095 Eigenvalues --- 0.28163 0.42686 0.77719 0.78881 Angle between quadratic step and forces= 59.70 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00039005 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04305 0.00000 0.00000 0.00000 0.00000 2.04305 R2 2.04114 0.00000 0.00000 -0.00001 -0.00001 2.04113 R3 2.51979 0.00001 0.00000 0.00003 0.00003 2.51982 R4 2.06696 -0.00001 0.00000 -0.00004 -0.00004 2.06692 R5 2.77939 -0.00001 0.00000 -0.00001 -0.00001 2.77938 R6 2.06701 -0.00002 0.00000 -0.00009 -0.00009 2.06692 R7 2.51983 0.00000 0.00000 -0.00001 -0.00001 2.51982 R8 2.04302 0.00001 0.00000 0.00004 0.00004 2.04305 R9 2.04122 -0.00002 0.00000 -0.00009 -0.00009 2.04113 A1 1.97702 0.00000 0.00000 0.00005 0.00005 1.97708 A2 2.15484 0.00000 0.00000 -0.00001 -0.00001 2.15483 A3 2.15130 0.00000 0.00000 -0.00004 -0.00004 2.15126 A4 2.12015 0.00000 0.00000 -0.00002 -0.00002 2.12013 A5 2.16678 0.00000 0.00000 0.00002 0.00002 2.16680 A6 1.99617 0.00000 0.00000 0.00001 0.00001 1.99617 A7 1.99612 0.00000 0.00000 0.00006 0.00006 1.99617 A8 2.16685 -0.00001 0.00000 -0.00006 -0.00006 2.16680 A9 2.12014 0.00000 0.00000 0.00000 0.00000 2.12013 A10 2.15468 0.00001 0.00000 0.00015 0.00015 2.15483 A11 2.15105 0.00002 0.00000 0.00021 0.00021 2.15126 A12 1.97744 -0.00003 0.00000 -0.00036 -0.00036 1.97708 D1 -3.13169 -0.00002 0.00000 -0.00035 -0.00035 -3.13203 D2 -0.00493 0.00000 0.00000 0.00009 0.00009 -0.00484 D3 0.00174 0.00000 0.00000 -0.00001 -0.00001 0.00174 D4 3.12850 0.00002 0.00000 0.00043 0.00043 3.12893 D5 -2.37633 -0.00001 0.00000 -0.00077 -0.00077 -2.37710 D6 0.77872 -0.00001 0.00000 -0.00074 -0.00074 0.77798 D7 0.75137 0.00001 0.00000 -0.00036 -0.00036 0.75101 D8 -2.37677 0.00001 0.00000 -0.00033 -0.00033 -2.37710 D9 -0.00475 0.00000 0.00000 -0.00009 -0.00009 -0.00484 D10 3.12905 0.00000 0.00000 -0.00012 -0.00012 3.12893 D11 -3.13197 0.00000 0.00000 -0.00006 -0.00006 -3.13203 D12 0.00182 0.00000 0.00000 -0.00009 -0.00009 0.00174 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000947 0.001800 YES RMS Displacement 0.000390 0.001200 YES Predicted change in Energy=-2.162029D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0811 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0801 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3334 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0938 -DE/DX = 0.0 ! ! R5 R(4,6) 1.4708 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0938 -DE/DX = 0.0 ! ! R7 R(6,8) 1.3334 -DE/DX = 0.0 ! ! R8 R(8,9) 1.0811 -DE/DX = 0.0 ! ! R9 R(8,10) 1.0802 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.275 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.4633 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.2602 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.4757 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.1474 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.3719 -DE/DX = 0.0 ! ! A7 A(4,6,7) 114.369 -DE/DX = 0.0 ! ! A8 A(4,6,8) 124.1515 -DE/DX = 0.0 ! ! A9 A(7,6,8) 121.4749 -DE/DX = 0.0 ! ! A10 A(6,8,9) 123.4538 -DE/DX = 0.0 ! ! A11 A(6,8,10) 123.2459 -DE/DX = 0.0 ! ! A12 A(9,8,10) 113.299 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.4323 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.2824 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0999 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.2498 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -136.1535 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 44.6173 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 43.0505 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -136.1787 -DE/DX = 0.0 ! ! D9 D(4,6,8,9) -0.2719 -DE/DX = 0.0 ! ! D10 D(4,6,8,10) 179.2813 -DE/DX = 0.0 ! ! D11 D(7,6,8,9) -179.4487 -DE/DX = 0.0 ! ! D12 D(7,6,8,10) 0.1045 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-289|Freq|RPM6|ZDO|C4H6|PK1615|05-Mar-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-8.1649554346,-1.4897707564,0.0381846135|H,-7.70 22071712,-2.4640929442,-0.0354317263|H,-9.2240248202,-1.5348421806,0.2 455756662|C,-7.4955775296,-0.3452888442,-0.1035592506|H,-7.995271423,0 .6235095949,-0.0135102527|C,-6.051638187,-0.2609673395,-0.370296542|H, -5.5264290758,0.4933177555,0.2226995292|C,-5.4102280994,-1.0146128873, -1.2639750794|H,-5.8985499065,-1.7627281113,-1.8728120402|H,-4.3504568 627,-0.932587157,-1.4561118876||Version=EM64W-G09RevD.01|State=1-A|HF= 0.0464523|RMSD=8.693e-010|RMSF=1.450e-005|ZeroPoint=0.0785325|Thermal= 0.0834487|Dipole=0.0008166,0.0522875,0.0209869|DipoleDeriv=-0.4901069, 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BELIEVE THEIR HIDDEN ARGUMENTS. WHEN YOU BELIEVE SOMETHING IS RIGHT OR WRONG, TRUE OR FALSE, YOU BELIEVE THE ASSUMPTIONS IN THE WORDS WHICH EXPRESS THE ARGUMENTS. SUCH ASSUMPTIONS ARE OFTEN FULL OF HOLES, BUT REMAIN MOST PRECIOUS TO THE CONVINCED. -- THE OPEN-ENDED PROOF FROM THE PANOPLIA PROPHETICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 05 17:08:34 2018.