Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11044. 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 07-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Dioxole Minimum 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 1.07206 0.51253 0. C 1.4868 1.8999 0. H 1.73658 -0.34617 0.00011 H 2.51339 2.25339 0. O 0.33273 2.65599 -0.00009 O -0.30752 0.51253 0. C -0.78677 1.82321 -0.00022 H -1.22029 2.52945 -0.67712 H -1.53703 1.47081 0.67641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.448 estimate D2E/DX2 ! ! R2 R(1,3) 1.0858 estimate D2E/DX2 ! ! R3 R(1,6) 1.3796 estimate D2E/DX2 ! ! R4 R(2,4) 1.0857 estimate D2E/DX2 ! ! R5 R(2,5) 1.3797 estimate D2E/DX2 ! ! R6 R(5,7) 1.3953 estimate D2E/DX2 ! ! R7 R(6,7) 1.3955 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,9) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 125.6215 estimate D2E/DX2 ! ! A2 A(2,1,6) 106.6433 estimate D2E/DX2 ! ! A3 A(3,1,6) 127.7352 estimate D2E/DX2 ! ! A4 A(1,2,4) 125.6441 estimate D2E/DX2 ! ! A5 A(1,2,5) 106.588 estimate D2E/DX2 ! ! A6 A(4,2,5) 127.768 estimate D2E/DX2 ! ! A7 A(2,5,7) 110.1235 estimate D2E/DX2 ! ! A8 A(1,6,7) 110.0851 estimate D2E/DX2 ! ! A9 A(5,7,6) 106.5602 estimate D2E/DX2 ! ! A10 A(5,7,8) 86.0542 estimate D2E/DX2 ! ! A11 A(5,7,9) 139.3845 estimate D2E/DX2 ! ! A12 A(6,7,8) 139.3879 estimate D2E/DX2 ! ! A13 A(6,7,9) 86.0654 estimate D2E/DX2 ! ! A14 A(8,7,9) 109.4712 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 0.0071 estimate D2E/DX2 ! ! D2 D(3,1,2,5) -179.997 estimate D2E/DX2 ! ! D3 D(6,1,2,4) -179.9997 estimate D2E/DX2 ! ! D4 D(6,1,2,5) -0.0039 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 0.0097 estimate D2E/DX2 ! ! D6 D(3,1,6,7) -179.9973 estimate D2E/DX2 ! ! D7 D(1,2,5,7) -0.0034 estimate D2E/DX2 ! ! D8 D(4,2,5,7) 179.9924 estimate D2E/DX2 ! ! D9 D(2,5,7,6) 0.0092 estimate D2E/DX2 ! ! D10 D(2,5,7,8) -140.647 estimate D2E/DX2 ! ! D11 D(2,5,7,9) 103.7054 estimate D2E/DX2 ! ! D12 D(1,6,7,5) -0.0117 estimate D2E/DX2 ! ! D13 D(1,6,7,8) 103.6681 estimate D2E/DX2 ! ! D14 D(1,6,7,9) -140.6686 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 47 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.072065 0.512528 0.000000 2 6 0 1.486799 1.899895 0.000000 3 1 0 1.736583 -0.346168 0.000105 4 1 0 2.513386 2.253393 -0.000004 5 8 0 0.332733 2.655994 -0.000089 6 8 0 -0.307517 0.512528 0.000000 7 6 0 -0.786769 1.823205 -0.000222 8 1 0 -1.220288 2.529445 -0.677117 9 1 0 -1.537027 1.470811 0.676410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448030 0.000000 3 H 1.085791 2.259910 0.000000 4 H 2.260092 1.085745 2.713142 0.000000 5 O 2.267390 1.379693 3.314177 2.217507 0.000000 6 O 1.379582 2.268118 2.217139 3.314831 2.237044 7 C 2.274453 2.274861 3.327685 3.328075 1.395286 8 H 3.127510 2.860618 4.179816 3.804603 1.698898 9 H 2.860629 3.128125 3.804645 4.180409 2.314803 6 7 8 9 6 O 0.000000 7 C 1.395549 0.000000 8 H 2.315079 1.070000 0.000000 9 H 1.699274 1.070000 1.747303 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.995713 0.724728 0.018260 2 6 0 0.997649 -0.722841 -0.018233 3 1 0 1.877487 1.358103 0.034175 4 1 0 1.880828 -1.354178 -0.034092 5 8 0 -0.324097 -1.118368 -0.028194 6 8 0 -0.326600 1.117967 0.028094 7 6 0 -1.159673 -0.001301 0.000050 8 1 0 -1.776607 -0.571496 0.662749 9 1 0 -1.778267 0.567265 -0.662501 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7492555 8.7357563 4.4413973 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.881625523308 1.369536693417 0.034506371065 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 C2 Shell 2 SP 6 bf 5 - 8 1.885283649383 -1.365972284277 -0.034454710026 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 H3 Shell 3 S 6 bf 9 - 9 3.547936968932 2.566442537031 0.064581231407 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 H4 Shell 4 S 6 bf 10 - 10 3.554248886778 -2.559025961322 -0.064423754809 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 O5 Shell 5 SP 6 bf 11 - 14 -0.612455253736 -2.113408544133 -0.053278595702 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O6 Shell 6 SP 6 bf 15 - 18 -0.617184625085 2.112651183285 0.053090486408 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 -2.191463915250 -0.002458163240 0.000094688185 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 23 - 23 -3.357300206473 -1.079970425554 1.252414616782 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 24 - 24 -3.360438163311 1.071975261226 -1.251945314379 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 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.8018218423 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= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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) = -0.811430342334E-02 A.U. after 16 cycles NFock= 15 Conv=0.45D-08 -V/T= 0.9995 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.21174 -1.09948 -0.99133 -0.88122 -0.82951 Alpha occ. eigenvalues -- -0.66794 -0.64288 -0.59809 -0.58546 -0.49316 Alpha occ. eigenvalues -- -0.48976 -0.47470 -0.42894 -0.30617 Alpha virt. eigenvalues -- 0.01748 0.02845 0.07908 0.12217 0.14326 Alpha virt. eigenvalues -- 0.14921 0.18422 0.19127 0.19601 0.20001 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.21174 -1.09948 -0.99133 -0.88122 -0.82951 1 1 C 1S 0.23329 0.13387 -0.40849 -0.34379 0.34983 2 1PX -0.18418 -0.15339 0.02016 -0.19454 -0.04198 3 1PY -0.06413 0.08536 0.06924 0.22519 0.22231 4 1PZ -0.00091 0.00287 0.00015 0.00800 0.01393 5 2 C 1S 0.23315 -0.13374 -0.40868 -0.34385 -0.34956 6 1PX -0.18428 0.15307 0.02056 -0.19406 0.04172 7 1PY 0.06378 0.08550 -0.06911 -0.22557 0.22231 8 1PZ 0.00090 0.00288 -0.00013 -0.00804 0.01394 9 3 H 1S 0.03529 0.03285 -0.15872 -0.17285 0.21542 10 4 H 1S 0.03525 -0.03279 -0.15876 -0.17291 -0.21519 11 5 O 1S 0.49589 -0.62609 -0.01197 0.35508 0.04702 12 1PX 0.03872 -0.03715 -0.33589 0.07630 -0.44174 13 1PY 0.22438 -0.08786 0.07211 -0.16592 0.07891 14 1PZ 0.00201 0.00144 0.01010 -0.01610 0.02876 15 6 O 1S 0.49573 0.62632 -0.01170 0.35485 -0.04733 16 1PX 0.03934 0.03757 -0.33537 0.07606 0.44174 17 1PY -0.22425 -0.08780 -0.07278 0.16612 0.07988 18 1PZ -0.00197 0.00147 -0.01007 0.01606 0.02873 19 7 C 1S 0.37891 -0.00013 0.48468 -0.34801 -0.00013 20 1PX 0.20942 -0.00036 -0.10041 0.11823 0.00043 21 1PY 0.00014 0.30054 -0.00017 -0.00003 -0.34388 22 1PZ -0.00001 -0.00752 0.00001 -0.00001 0.06051 23 8 H 1S 0.12229 -0.06169 0.24906 -0.19000 0.12053 24 9 H 1S 0.12223 0.06155 0.24903 -0.19010 -0.12066 6 7 8 9 10 O O O O O Eigenvalues -- -0.66794 -0.64288 -0.59809 -0.58546 -0.49316 1 1 C 1S -0.11304 -0.18938 0.17389 -0.00672 -0.08531 2 1PX -0.22963 -0.18637 0.28095 0.34358 0.18563 3 1PY -0.25197 -0.12053 0.10207 -0.09467 0.03984 4 1PZ -0.00258 0.16497 0.19055 0.00815 -0.05833 5 2 C 1S -0.11378 0.18921 -0.17388 -0.00771 0.08660 6 1PX -0.23065 0.18627 -0.28302 0.34156 -0.18701 7 1PY 0.25179 -0.11965 0.10106 0.09611 0.05388 8 1PZ 0.00234 0.16499 0.19053 -0.00707 -0.05681 9 3 H 1S -0.26741 -0.23761 0.28764 0.14184 0.07490 10 4 H 1S -0.26814 0.23717 -0.28845 0.14002 -0.08188 11 5 O 1S -0.22752 -0.09794 0.04630 0.14385 -0.20557 12 1PX 0.05379 -0.10396 0.26013 -0.40620 0.16184 13 1PY 0.38267 0.02912 -0.08898 0.05493 0.58178 14 1PZ -0.00785 0.35169 0.33429 -0.03744 -0.04289 15 6 O 1S -0.22779 0.09745 -0.04683 0.14379 0.20946 16 1PX 0.05419 0.10387 -0.25781 -0.40779 -0.16644 17 1PY -0.38264 0.02846 -0.08871 -0.05583 0.58937 18 1PZ 0.00735 0.35149 0.33401 0.03915 -0.04649 19 7 C 1S -0.06499 -0.00015 0.00048 -0.15659 -0.00181 20 1PX 0.35308 0.00084 -0.00169 0.43022 -0.00334 21 1PY 0.00079 -0.20613 0.23787 0.00117 -0.22849 22 1PZ -0.00039 0.44176 0.28786 0.00063 0.02878 23 8 H 1S -0.18287 0.26019 0.04712 -0.24055 0.06965 24 9 H 1S -0.18235 -0.26076 -0.04552 -0.24073 -0.06787 11 12 13 14 15 O O O O V Eigenvalues -- -0.48976 -0.47470 -0.42894 -0.30617 0.01748 1 1 C 1S -0.04958 0.01463 0.01758 -0.01428 -0.00808 2 1PX 0.03902 -0.01931 0.06490 0.06569 0.00706 3 1PY 0.51289 -0.08812 -0.00054 -0.04013 -0.02151 4 1PZ 0.04982 0.20980 -0.44711 0.47842 0.67275 5 2 C 1S -0.04717 0.01473 -0.01760 0.01431 -0.00808 6 1PX 0.03475 -0.01943 -0.06483 -0.06571 0.00703 7 1PY -0.51143 0.08808 -0.00088 -0.04039 0.02150 8 1PZ -0.05115 -0.20929 -0.44740 0.47849 -0.67272 9 3 H 1S 0.24419 -0.04611 0.05194 0.03843 0.00582 10 4 H 1S 0.24181 -0.04600 -0.05182 -0.03840 0.00580 11 5 O 1S -0.14448 0.01361 -0.02985 -0.05968 0.00590 12 1PX 0.13526 -0.00929 0.09299 0.05284 0.00382 13 1PY 0.28967 -0.04756 -0.17191 -0.09670 0.00944 14 1PZ -0.11400 -0.66170 -0.21103 -0.43859 0.21441 15 6 O 1S -0.13886 0.01371 0.02978 0.05962 0.00595 16 1PX 0.13096 -0.00928 -0.09267 -0.05266 0.00382 17 1PY -0.27267 0.04806 -0.17226 -0.09691 -0.00952 18 1PZ 0.11308 0.66203 -0.21023 -0.43854 -0.21448 19 7 C 1S 0.13496 0.01814 0.00008 0.00003 -0.02849 20 1PX 0.24625 -0.09674 0.00010 0.00015 -0.00103 21 1PY -0.00272 -0.00023 -0.01309 -0.11619 -0.00010 22 1PZ 0.00033 -0.00019 0.47735 0.11998 -0.00008 23 8 H 1S -0.05513 0.01227 0.30862 0.20365 0.01696 24 9 H 1S -0.05681 0.01245 -0.30864 -0.20365 0.01697 16 17 18 19 20 V V V V V Eigenvalues -- 0.02845 0.07908 0.12217 0.14326 0.14921 1 1 C 1S 0.11275 0.19386 -0.16313 0.30722 -0.40237 2 1PX -0.23738 -0.25795 0.35656 -0.27566 -0.09314 3 1PY 0.16355 0.11747 -0.13405 0.12685 0.54418 4 1PZ 0.06149 0.02491 -0.00119 -0.00161 0.01221 5 2 C 1S -0.11303 0.19369 -0.16187 -0.30749 0.40284 6 1PX 0.23750 -0.25776 0.35563 0.27575 0.09123 7 1PY 0.16438 -0.11835 0.13540 0.12768 0.54406 8 1PZ 0.06138 -0.02493 0.00124 -0.00156 0.01219 9 3 H 1S -0.13034 -0.08392 -0.09744 -0.16623 0.10839 10 4 H 1S 0.13037 -0.08387 -0.09780 0.16631 -0.10851 11 5 O 1S 0.19618 -0.17888 0.02672 0.05670 0.02186 12 1PX -0.01243 -0.16157 0.40571 0.37323 0.01695 13 1PY 0.26961 -0.38752 -0.16349 0.01142 -0.08840 14 1PZ -0.14377 0.00526 -0.00566 0.05134 0.01384 15 6 O 1S -0.19592 -0.17894 0.02698 -0.05682 -0.02203 16 1PX 0.01228 -0.16210 0.40608 -0.37265 -0.01754 17 1PY 0.26966 0.38750 0.16388 0.01123 -0.08856 18 1PZ -0.14384 -0.00541 0.00567 0.05135 0.01382 19 7 C 1S 0.00001 0.32049 0.32686 0.00029 -0.00012 20 1PX -0.00069 0.46552 0.38007 0.00063 -0.00023 21 1PY 0.53353 0.00090 0.00053 -0.15601 0.00647 22 1PZ 0.44379 0.00015 -0.00009 -0.34360 -0.10705 23 8 H 1S -0.10221 -0.07943 0.03418 0.26357 0.08288 24 9 H 1S 0.10226 -0.07928 0.03418 -0.26333 -0.08309 21 22 23 24 V V V V Eigenvalues -- 0.18422 0.19127 0.19601 0.20001 1 1 C 1S 0.04236 -0.02334 -0.28171 0.12599 2 1PX 0.01344 0.20969 -0.24971 0.36328 3 1PY 0.04792 -0.04374 -0.25137 0.27141 4 1PZ -0.01031 -0.00519 -0.01073 0.00742 5 2 C 1S 0.04249 0.02377 -0.28100 -0.12683 6 1PX 0.01372 -0.20936 -0.24954 -0.36474 7 1PY -0.04781 -0.04460 0.25007 0.27128 8 1PZ 0.01032 -0.00524 0.01069 0.00744 9 3 H 1S -0.06905 -0.10580 0.51989 -0.48441 10 4 H 1S -0.06925 0.10509 0.51845 0.48597 11 5 O 1S -0.03411 0.02555 -0.03643 -0.06027 12 1PX -0.03161 -0.21701 0.04107 -0.02676 13 1PY 0.00661 0.08704 -0.09434 -0.08414 14 1PZ -0.03225 0.03993 -0.00835 -0.00982 15 6 O 1S -0.03409 -0.02544 -0.03657 0.06010 16 1PX -0.03170 0.21659 0.04131 0.02693 17 1PY -0.00671 0.08716 0.09471 -0.08388 18 1PZ 0.03217 0.03990 0.00842 -0.00978 19 7 C 1S -0.49270 -0.00036 0.00192 -0.00003 20 1PX 0.41491 -0.00078 0.13787 0.00043 21 1PY 0.00033 0.54456 0.00077 -0.14449 22 1PZ 0.00018 -0.37198 -0.00038 0.10171 23 8 H 1S 0.52907 0.41026 0.06732 -0.12363 24 9 H 1S 0.52950 -0.40988 0.06648 0.12386 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.13834 2 1PX 0.14082 0.85358 3 1PY 0.01735 0.09977 0.97548 4 1PZ -0.00951 0.02649 -0.01912 1.08510 5 2 C 1S 0.28171 0.00803 -0.48712 0.00088 1.13838 6 1PX 0.00689 0.12291 -0.03783 -0.02814 0.14089 7 1PY 0.48722 0.03964 -0.63412 -0.05590 -0.01710 8 1PZ -0.00084 0.02816 -0.05581 0.89881 0.00955 9 3 H 1S 0.63548 0.55060 0.48237 0.02479 -0.03776 10 4 H 1S -0.03778 0.02338 0.03968 -0.01313 0.63563 11 5 O 1S 0.01543 0.03285 -0.03299 -0.02377 0.10558 12 1PX 0.00462 -0.03789 0.05704 0.00457 0.43636 13 1PY -0.07034 0.01171 0.05797 -0.02449 0.15747 14 1PZ 0.01396 -0.04656 0.03312 -0.27153 -0.01883 15 6 O 1S 0.10559 -0.29042 0.10204 0.02277 0.01547 16 1PX 0.43678 -0.66507 0.28486 0.00371 0.00449 17 1PY -0.15677 0.27277 0.05922 -0.03303 0.07038 18 1PZ 0.01883 -0.04750 0.02250 0.30779 -0.01398 19 7 C 1S 0.02446 -0.05283 0.05933 0.01303 0.02445 20 1PX -0.01454 0.02684 0.02204 -0.00930 -0.01453 21 1PY 0.04281 0.04557 -0.01563 -0.05838 -0.04286 22 1PZ -0.01841 0.08338 -0.02952 -0.05835 0.01843 23 8 H 1S 0.01342 -0.01619 -0.00894 0.01106 0.05633 24 9 H 1S 0.05629 -0.07674 0.03189 -0.02394 0.01344 6 7 8 9 10 6 1PX 0.85389 7 1PY -0.10005 0.97495 8 1PZ -0.02652 -0.01923 1.08522 9 3 H 1S 0.02347 -0.03960 0.01313 0.81233 10 4 H 1S 0.55155 -0.48108 -0.02476 0.02402 0.81228 11 5 O 1S -0.29026 -0.10265 -0.02284 0.02055 -0.00387 12 1PX -0.66396 -0.28634 -0.00375 0.05016 -0.04036 13 1PY -0.27405 0.05801 -0.03307 0.03214 -0.02815 14 1PZ 0.04745 0.02264 0.30763 -0.02296 0.02605 15 6 O 1S 0.03277 0.03312 0.02376 -0.00387 0.02052 16 1PX -0.03774 -0.05727 -0.00455 -0.04041 0.05022 17 1PY -0.01202 0.05787 -0.02453 0.02809 -0.03203 18 1PZ 0.04657 0.03328 -0.27165 -0.02607 0.02296 19 7 C 1S -0.05269 -0.05947 -0.01304 0.04780 0.04776 20 1PX 0.02710 -0.02195 0.00944 0.06649 0.06661 21 1PY -0.04548 -0.01591 -0.05839 0.06055 -0.06033 22 1PZ -0.08339 -0.02978 -0.05845 0.04492 -0.04491 23 8 H 1S -0.07675 -0.03207 0.02390 0.00625 -0.01246 24 9 H 1S -0.01623 0.00890 -0.01104 -0.01245 0.00624 11 12 13 14 15 11 5 O 1S 1.83659 12 1PX -0.10902 1.23807 13 1PY -0.25424 0.04999 1.43756 14 1PZ 0.04361 -0.02227 0.06723 1.85534 15 6 O 1S 0.02230 -0.04845 -0.01883 -0.04985 1.83673 16 1PX -0.04851 -0.01279 -0.01909 0.02882 -0.10963 17 1PY 0.01866 0.01878 0.18144 0.07324 0.25397 18 1PZ 0.04989 -0.02895 0.07311 0.04391 -0.04359 19 7 C 1S 0.06404 -0.19312 0.36271 -0.01920 0.06396 20 1PX 0.18490 -0.14385 0.50614 0.02872 0.18417 21 1PY -0.23680 0.35795 -0.40108 0.12300 0.23706 22 1PZ -0.09917 0.11530 -0.16849 0.19759 0.09902 23 8 H 1S -0.01873 -0.05626 -0.07347 -0.06473 0.03981 24 9 H 1S 0.03982 0.00518 -0.01667 0.12312 -0.01872 16 17 18 19 20 16 1PX 1.23826 17 1PY -0.05024 1.43713 18 1PZ 0.02216 0.06736 1.85525 19 7 C 1S -0.19236 -0.36300 0.01921 1.09377 20 1PX -0.14203 -0.50539 -0.02892 -0.13858 0.89537 21 1PY -0.35743 -0.40327 0.12298 -0.00013 0.00019 22 1PZ -0.11491 -0.16870 0.19756 0.00004 0.00022 23 8 H 1S 0.00514 0.01666 -0.12307 0.55078 -0.40928 24 9 H 1S -0.05632 0.07334 0.06474 0.55079 -0.41016 21 22 23 24 21 1PY 0.74708 22 1PZ -0.14484 1.04962 23 8 H 1S -0.29266 0.61985 0.87482 24 9 H 1S 0.29166 -0.61975 -0.04432 0.87486 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.13834 2 1PX 0.00000 0.85358 3 1PY 0.00000 0.00000 0.97548 4 1PZ 0.00000 0.00000 0.00000 1.08510 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.13838 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.85389 7 1PY 0.00000 0.97495 8 1PZ 0.00000 0.00000 1.08522 9 3 H 1S 0.00000 0.00000 0.00000 0.81233 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.81228 11 5 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 O 1S 1.83659 12 1PX 0.00000 1.23807 13 1PY 0.00000 0.00000 1.43756 14 1PZ 0.00000 0.00000 0.00000 1.85534 15 6 O 1S 0.00000 0.00000 0.00000 0.00000 1.83673 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PX 1.23826 17 1PY 0.00000 1.43713 18 1PZ 0.00000 0.00000 1.85525 19 7 C 1S 0.00000 0.00000 0.00000 1.09377 20 1PX 0.00000 0.00000 0.00000 0.00000 0.89537 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 21 1PY 0.74708 22 1PZ 0.00000 1.04962 23 8 H 1S 0.00000 0.00000 0.87482 24 9 H 1S 0.00000 0.00000 0.00000 0.87486 Gross orbital populations: 1 1 1 C 1S 1.13834 2 1PX 0.85358 3 1PY 0.97548 4 1PZ 1.08510 5 2 C 1S 1.13838 6 1PX 0.85389 7 1PY 0.97495 8 1PZ 1.08522 9 3 H 1S 0.81233 10 4 H 1S 0.81228 11 5 O 1S 1.83659 12 1PX 1.23807 13 1PY 1.43756 14 1PZ 1.85534 15 6 O 1S 1.83673 16 1PX 1.23826 17 1PY 1.43713 18 1PZ 1.85525 19 7 C 1S 1.09377 20 1PX 0.89537 21 1PY 0.74708 22 1PZ 1.04962 23 8 H 1S 0.87482 24 9 H 1S 0.87486 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.052496 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.052432 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.812329 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.812281 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.367569 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.367365 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 7 C 3.785845 0.000000 0.000000 8 H 0.000000 0.874819 0.000000 9 H 0.000000 0.000000 0.874863 Mulliken charges: 1 1 C -0.052496 2 C -0.052432 3 H 0.187671 4 H 0.187719 5 O -0.367569 6 O -0.367365 7 C 0.214155 8 H 0.125181 9 H 0.125137 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.135175 2 C 0.135287 5 O -0.367569 6 O -0.367365 7 C 0.464473 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4198 Y= 0.0002 Z= 0.0003 Tot= 0.4198 N-N= 1.178018218423D+02 E-N=-2.009348215387D+02 KE=-1.528425282643D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.211741 -0.985390 2 O -1.099478 -0.840463 3 O -0.991331 -0.885217 4 O -0.881223 -0.766578 5 O -0.829510 -0.669964 6 O -0.667945 -0.542318 7 O -0.642880 -0.544198 8 O -0.598095 -0.470782 9 O -0.585459 -0.434467 10 O -0.493164 -0.279224 11 O -0.489764 -0.380418 12 O -0.474700 -0.261164 13 O -0.428943 -0.367003 14 O -0.306167 -0.214943 15 V 0.017484 -0.214115 16 V 0.028451 -0.165373 17 V 0.079081 -0.102176 18 V 0.122165 -0.058265 19 V 0.143258 -0.112026 20 V 0.149207 -0.164408 21 V 0.184219 -0.224381 22 V 0.191268 -0.128482 23 V 0.196010 -0.207439 24 V 0.200008 -0.185301 Total kinetic energy from orbitals=-1.528425282643D+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 0.044871495 0.085964929 -0.010373118 2 6 -0.009953242 -0.096590224 0.010393564 3 1 -0.021446764 0.002469837 -0.001927303 4 1 -0.019301442 0.009707099 0.001925134 5 8 0.064491913 0.041904904 0.025743312 6 8 0.030940586 -0.070097640 -0.025734166 7 6 -0.031225867 0.009216613 0.000010948 8 1 -0.035626085 -0.012766092 -0.043002360 9 1 -0.022750595 0.030190573 0.042963990 ------------------------------------------------------------------- Cartesian Forces: Max 0.096590224 RMS 0.038832783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.069948571 RMS 0.027141979 Search for a local minimum. Step number 1 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01583 0.01678 0.01722 0.01808 0.06724 Eigenvalues --- 0.08523 0.10727 0.10898 0.16000 0.16000 Eigenvalues --- 0.21849 0.22642 0.35304 0.35309 0.36107 Eigenvalues --- 0.37230 0.37230 0.43652 0.43891 0.47530 Eigenvalues --- 0.48984 RFO step: Lambda=-8.56888282D-02 EMin= 1.58262364D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.604 Iteration 1 RMS(Cart)= 0.07427770 RMS(Int)= 0.00502110 Iteration 2 RMS(Cart)= 0.00465298 RMS(Int)= 0.00124406 Iteration 3 RMS(Cart)= 0.00001545 RMS(Int)= 0.00124397 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00124397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73638 -0.06995 0.00000 -0.09669 -0.09688 2.63950 R2 2.05185 -0.01508 0.00000 -0.02075 -0.02075 2.03110 R3 2.60703 0.00329 0.00000 0.00180 0.00172 2.60875 R4 2.05176 -0.01509 0.00000 -0.02076 -0.02076 2.03100 R5 2.60724 0.00328 0.00000 0.00180 0.00172 2.60897 R6 2.63671 0.05757 0.00000 0.06801 0.06818 2.70489 R7 2.63721 0.05744 0.00000 0.06792 0.06809 2.70529 R8 2.02201 0.03321 0.00000 0.04378 0.04378 2.06579 R9 2.02201 0.03318 0.00000 0.04373 0.04373 2.06574 A1 2.19251 0.00475 0.00000 0.02476 0.02472 2.21723 A2 1.86128 0.02221 0.00000 0.02838 0.02745 1.88873 A3 2.22940 -0.02695 0.00000 -0.05314 -0.05308 2.17632 A4 2.19290 0.00466 0.00000 0.02458 0.02455 2.21745 A5 1.86031 0.02241 0.00000 0.02879 0.02786 1.88817 A6 2.22997 -0.02707 0.00000 -0.05337 -0.05332 2.17665 A7 1.92202 -0.00693 0.00000 -0.00914 -0.00955 1.91247 A8 1.92135 -0.00675 0.00000 -0.00883 -0.00925 1.91210 A9 1.85983 -0.03094 0.00000 -0.03920 -0.03905 1.82078 A10 1.50193 0.04523 0.00000 0.11009 0.11204 1.61397 A11 2.43272 -0.03900 0.00000 -0.12565 -0.12410 2.30862 A12 2.43278 -0.03902 0.00000 -0.12569 -0.12414 2.30864 A13 1.50212 0.04520 0.00000 0.10996 0.11189 1.61402 A14 1.91063 -0.01105 0.00000 -0.02012 -0.01508 1.89555 D1 0.00012 0.00447 0.00000 0.01838 0.01951 0.01964 D2 -3.14154 -0.00528 0.00000 -0.02507 -0.02486 3.11679 D3 -3.14159 -0.00528 0.00000 -0.02507 -0.02485 3.11675 D4 -0.00007 -0.01503 0.00000 -0.06852 -0.06922 -0.06929 D5 0.00017 0.01236 0.00000 0.05638 0.05618 0.05635 D6 -3.14155 0.00235 0.00000 0.01172 0.01311 -3.12843 D7 -0.00006 0.01236 0.00000 0.05638 0.05618 0.05613 D8 3.14146 0.00234 0.00000 0.01171 0.01311 -3.12861 D9 0.00016 -0.00497 0.00000 -0.02265 -0.02157 -0.02141 D10 -2.45475 0.02738 0.00000 0.07989 0.07878 -2.37597 D11 1.81000 0.00702 0.00000 0.03426 0.03610 1.84610 D12 -0.00020 -0.00496 0.00000 -0.02260 -0.02153 -0.02173 D13 1.80935 0.00708 0.00000 0.03454 0.03637 1.84572 D14 -2.45513 0.02738 0.00000 0.07993 0.07883 -2.37630 Item Value Threshold Converged? Maximum Force 0.069949 0.000450 NO RMS Force 0.027142 0.000300 NO Maximum Displacement 0.213568 0.001800 NO RMS Displacement 0.074557 0.001200 NO Predicted change in Energy=-4.116602D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.097201 0.532698 -0.036266 2 6 0 1.496589 1.869178 0.036293 3 1 0 1.733950 -0.332829 -0.061441 4 1 0 2.503694 2.243618 0.061564 5 8 0 0.364480 2.659032 0.013266 6 8 0 -0.282523 0.492757 -0.013366 7 6 0 -0.800376 1.827327 -0.000229 8 1 0 -1.284058 2.436028 -0.768700 9 1 0 -1.538992 1.583827 0.767961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.396766 0.000000 3 H 1.074811 2.216918 0.000000 4 H 2.216990 1.074759 2.691787 0.000000 5 O 2.249584 1.380605 3.291240 2.179711 0.000000 6 O 1.380492 2.249942 2.179465 3.291525 2.260988 7 C 2.297424 2.297636 3.330589 3.330765 1.431364 8 H 3.135206 2.949801 4.156339 3.882451 1.838173 9 H 2.949774 3.135525 3.882477 4.156637 2.312755 6 7 8 9 6 O 0.000000 7 C 1.431580 0.000000 8 H 2.312986 1.093167 0.000000 9 H 1.838374 1.093143 1.775546 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 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 1.000767 0.697728 0.035662 2 6 0 1.001426 -0.697217 -0.035630 3 1 0 1.858374 1.345124 0.060334 4 1 0 1.859460 -1.343961 -0.060230 5 8 0 -0.309239 -1.130443 -0.012339 6 8 0 -0.309956 1.130412 0.012240 7 6 0 -1.187717 -0.000431 0.000043 8 1 0 -1.825303 -0.444757 0.768855 9 1 0 -1.825822 0.443362 -0.768612 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7391825 8.5717525 4.4203620 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.4354360790 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= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Dioxole Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.005520 0.000007 0.000386 Ang= 0.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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) = -0.487837014008E-01 A.U. after 14 cycles NFock= 13 Conv=0.35D-08 -V/T= 0.9968 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 0.028967565 0.052332603 -0.000579106 2 6 -0.004678172 -0.059693159 0.000586592 3 1 -0.015836205 -0.003159373 -0.001459798 4 1 -0.011509401 0.011340995 0.001458325 5 8 0.023503756 0.030837409 0.021330424 6 8 0.002711289 -0.038494494 -0.021330717 7 6 -0.010799307 0.003160571 -0.000001210 8 1 -0.012713712 -0.020022684 -0.022767227 9 1 0.000354188 0.023698132 0.022762716 ------------------------------------------------------------------- Cartesian Forces: Max 0.059693159 RMS 0.022672940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033431830 RMS 0.014956956 Search for a local minimum. Step number 2 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.07D-02 DEPred=-4.12D-02 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 3.44D-01 DXNew= 5.0454D-01 1.0332D+00 Trust test= 9.88D-01 RLast= 3.44D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01574 0.01669 0.01783 0.01810 0.07395 Eigenvalues --- 0.08561 0.09529 0.11024 0.15393 0.15988 Eigenvalues --- 0.22589 0.23681 0.35306 0.35331 0.36537 Eigenvalues --- 0.37230 0.40569 0.43619 0.47573 0.48752 Eigenvalues --- 0.50511 RFO step: Lambda=-2.83124997D-02 EMin= 1.57363625D-02 Quartic linear search produced a step of 1.45123. Iteration 1 RMS(Cart)= 0.13563341 RMS(Int)= 0.03881485 Iteration 2 RMS(Cart)= 0.04931511 RMS(Int)= 0.00951147 Iteration 3 RMS(Cart)= 0.00223944 RMS(Int)= 0.00927119 Iteration 4 RMS(Cart)= 0.00001504 RMS(Int)= 0.00927119 Iteration 5 RMS(Cart)= 0.00000016 RMS(Int)= 0.00927119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63950 -0.03343 -0.14059 0.01736 -0.12236 2.51715 R2 2.03110 -0.00680 -0.03011 0.00476 -0.02535 2.00575 R3 2.60875 0.00378 0.00250 0.01195 0.01503 2.62378 R4 2.03100 -0.00680 -0.03013 0.00482 -0.02531 2.00569 R5 2.60897 0.00375 0.00250 0.01184 0.01494 2.62390 R6 2.70489 0.02270 0.09894 -0.03484 0.06316 2.76804 R7 2.70529 0.02262 0.09881 -0.03495 0.06290 2.76819 R8 2.06579 0.01048 0.06353 -0.03636 0.02717 2.09295 R9 2.06574 0.01048 0.06347 -0.03628 0.02719 2.09293 A1 2.21723 0.00885 0.03588 0.07642 0.11179 2.32902 A2 1.88873 0.01177 0.03984 0.01911 0.05795 1.94667 A3 2.17632 -0.02088 -0.07704 -0.09459 -0.17178 2.00453 A4 2.21745 0.00881 0.03562 0.07646 0.11157 2.32902 A5 1.88817 0.01189 0.04044 0.01917 0.05862 1.94679 A6 2.17665 -0.02094 -0.07738 -0.09469 -0.17223 2.00442 A7 1.91247 -0.01003 -0.01386 -0.07078 -0.08911 1.82335 A8 1.91210 -0.00994 -0.01342 -0.07074 -0.08867 1.82343 A9 1.82078 -0.00437 -0.05667 0.10441 0.05244 1.87322 A10 1.61397 0.02292 0.16259 0.04200 0.22768 1.84165 A11 2.30862 -0.02984 -0.18009 -0.17488 -0.34715 1.96147 A12 2.30864 -0.02985 -0.18015 -0.17489 -0.34723 1.96141 A13 1.61402 0.02290 0.16238 0.04208 0.22751 1.84153 A14 1.89555 0.00243 -0.02189 0.07887 0.08836 1.98392 D1 0.01964 0.00317 0.02832 -0.02564 0.00420 0.02384 D2 3.11679 -0.00344 -0.03607 -0.00575 -0.04052 3.07627 D3 3.11675 -0.00344 -0.03606 -0.00576 -0.04052 3.07623 D4 -0.06929 -0.01004 -0.10045 0.01412 -0.08524 -0.15453 D5 0.05635 0.00765 0.08152 -0.01405 0.06129 0.11764 D6 -3.12843 0.00215 0.01903 0.01056 0.03314 -3.09530 D7 0.05613 0.00765 0.08154 -0.01399 0.06140 0.11752 D8 -3.12861 0.00215 0.01903 0.01064 0.03323 -3.09538 D9 -0.02141 -0.00255 -0.03131 0.00549 -0.02035 -0.04177 D10 -2.37597 0.02179 0.11433 0.14435 0.23914 -2.13683 D11 1.84610 0.01006 0.05239 0.07891 0.12905 1.97515 D12 -0.02173 -0.00254 -0.03124 0.00557 -0.02022 -0.04196 D13 1.84572 0.01009 0.05278 0.07888 0.12936 1.97508 D14 -2.37630 0.02179 0.11441 0.14437 0.23926 -2.13704 Item Value Threshold Converged? Maximum Force 0.033432 0.000450 NO RMS Force 0.014957 0.000300 NO Maximum Displacement 0.584853 0.001800 NO RMS Displacement 0.176389 0.001200 NO Predicted change in Energy=-3.492636D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.104735 0.571185 -0.100935 2 6 0 1.481519 1.832750 0.100953 3 1 0 1.636237 -0.341926 -0.202397 4 1 0 2.426692 2.304781 0.202569 5 8 0 0.396272 2.698625 0.079583 6 8 0 -0.277572 0.442498 -0.079761 7 6 0 -0.772272 1.819008 -0.000240 8 1 0 -1.312607 2.126537 -0.916819 9 1 0 -1.393040 1.858177 0.916130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332017 0.000000 3 H 1.061395 2.201175 0.000000 4 H 2.201145 1.061363 2.791751 0.000000 5 O 2.249557 1.388509 3.295751 2.071918 0.000000 6 O 1.388446 2.249413 2.071962 3.295581 2.359993 7 C 2.256182 2.256104 3.242132 3.241987 1.464785 8 H 2.988031 2.988195 3.911444 3.907322 2.059216 9 H 2.988252 2.988018 3.907438 3.911391 2.146579 6 7 8 9 6 O 0.000000 7 C 1.464865 0.000000 8 H 2.146614 1.107544 0.000000 9 H 2.059178 1.107529 1.854235 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.987807 0.663968 0.042703 2 6 0 0.986822 -0.665309 -0.042680 3 1 0 1.758930 1.392333 0.080329 4 1 0 1.756842 -1.394793 -0.080287 5 8 0 -0.301220 -1.179552 0.024085 6 8 0 -0.299469 1.179947 -0.024143 7 6 0 -1.168285 0.000793 0.000028 8 1 0 -1.774179 -0.057688 0.925298 9 1 0 -1.774150 0.060277 -0.925180 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8611244 8.3056037 4.4222899 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.2837594925 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= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Dioxole Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999802 0.019869 -0.000002 0.000522 Ang= 2.28 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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) = -0.847679876597E-01 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 0.9944 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 0.005157164 -0.020927569 0.004412085 2 6 0.015798724 0.014703056 -0.004405902 3 1 -0.000210107 -0.006360559 -0.000725043 4 1 0.003330009 0.005439853 0.000726656 5 8 -0.011069999 -0.002301385 0.007727669 6 8 -0.008050896 0.007990069 -0.007738565 7 6 -0.014439780 0.004285630 -0.000004498 8 1 0.003256274 -0.006400227 0.001864414 9 1 0.006228611 0.003571132 -0.001856816 ------------------------------------------------------------------- Cartesian Forces: Max 0.020927569 RMS 0.008083974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022587319 RMS 0.006037971 Search for a local minimum. Step number 3 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.60D-02 DEPred=-3.49D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 8.11D-01 DXNew= 8.4853D-01 2.4317D+00 Trust test= 1.03D+00 RLast= 8.11D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01546 0.01639 0.01792 0.01807 0.07864 Eigenvalues --- 0.07888 0.10600 0.11742 0.15552 0.15963 Eigenvalues --- 0.22477 0.25204 0.35306 0.35360 0.37230 Eigenvalues --- 0.37274 0.42115 0.43945 0.47602 0.48517 Eigenvalues --- 0.53054 RFO step: Lambda=-6.18556631D-03 EMin= 1.54580562D-02 Quartic linear search produced a step of 0.03738. Iteration 1 RMS(Cart)= 0.03979644 RMS(Int)= 0.00215671 Iteration 2 RMS(Cart)= 0.00145963 RMS(Int)= 0.00159012 Iteration 3 RMS(Cart)= 0.00000183 RMS(Int)= 0.00159012 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00159012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51715 0.02259 -0.00457 0.04808 0.04328 2.56043 R2 2.00575 0.00544 -0.00095 0.01231 0.01136 2.01711 R3 2.62378 0.01085 0.00056 0.02398 0.02447 2.64826 R4 2.00569 0.00545 -0.00095 0.01236 0.01141 2.01710 R5 2.62390 0.01080 0.00056 0.02390 0.02439 2.64830 R6 2.76804 -0.00096 0.00236 0.00545 0.00798 2.77602 R7 2.76819 -0.00100 0.00235 0.00536 0.00788 2.77607 R8 2.09295 -0.00491 0.00102 -0.00671 -0.00570 2.08726 R9 2.09293 -0.00490 0.00102 -0.00670 -0.00568 2.08725 A1 2.32902 0.00703 0.00418 0.03763 0.04122 2.37024 A2 1.94667 -0.00713 0.00217 -0.01312 -0.01365 1.93302 A3 2.00453 0.00028 -0.00642 -0.01767 -0.02464 1.97990 A4 2.32902 0.00705 0.00417 0.03767 0.04125 2.37026 A5 1.94679 -0.00717 0.00219 -0.01322 -0.01373 1.93306 A6 2.00442 0.00030 -0.00644 -0.01761 -0.02459 1.97983 A7 1.82335 0.00840 -0.00333 0.03472 0.02985 1.85321 A8 1.82343 0.00837 -0.00331 0.03467 0.02981 1.85324 A9 1.87322 -0.00205 0.00196 -0.02229 -0.02109 1.85213 A10 1.84165 0.00368 0.00851 0.04788 0.05668 1.89833 A11 1.96147 -0.00435 -0.01298 -0.05474 -0.06629 1.89518 A12 1.96141 -0.00435 -0.01298 -0.05475 -0.06630 1.89510 A13 1.84153 0.00369 0.00850 0.04791 0.05670 1.89823 A14 1.98392 0.00278 0.00330 0.02882 0.03398 2.01790 D1 0.02384 -0.00096 0.00016 -0.05818 -0.05932 -0.03549 D2 3.07627 0.00148 -0.00151 0.04304 0.03941 3.11567 D3 3.07623 0.00148 -0.00151 0.04313 0.03950 3.11573 D4 -0.15453 0.00391 -0.00319 0.14435 0.13823 -0.01629 D5 0.11764 -0.00214 0.00229 -0.10712 -0.10496 0.01268 D6 -3.09530 0.00027 0.00124 -0.02304 -0.02631 -3.12160 D7 0.11752 -0.00214 0.00230 -0.10704 -0.10487 0.01266 D8 -3.09538 0.00027 0.00124 -0.02304 -0.02629 -3.12167 D9 -0.04177 0.00042 -0.00076 0.03732 0.03721 -0.00456 D10 -2.13683 0.00459 0.00894 0.08712 0.09638 -2.04045 D11 1.97515 0.00128 0.00482 0.05207 0.05827 2.03342 D12 -0.04196 0.00043 -0.00076 0.03747 0.03736 -0.00459 D13 1.97508 0.00128 0.00484 0.05219 0.05839 2.03347 D14 -2.13704 0.00459 0.00894 0.08725 0.09651 -2.04052 Item Value Threshold Converged? Maximum Force 0.022587 0.000450 NO RMS Force 0.006038 0.000300 NO Maximum Displacement 0.106656 0.001800 NO RMS Displacement 0.039578 0.001200 NO Predicted change in Energy=-3.480920D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.119593 0.552318 -0.084601 2 6 0 1.504329 1.840394 0.084657 3 1 0 1.615617 -0.386576 -0.193233 4 1 0 2.434007 2.353443 0.193424 5 8 0 0.390142 2.688879 0.135946 6 8 0 -0.277399 0.454008 -0.136201 7 6 0 -0.789550 1.824146 -0.000248 8 1 0 -1.322856 2.094320 -0.928998 9 1 0 -1.383917 1.890705 0.928336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354921 0.000000 3 H 1.067409 2.246999 0.000000 4 H 2.247005 1.067404 2.885649 0.000000 5 O 2.268399 1.401417 3.326947 2.072005 0.000000 6 O 1.401398 2.268347 2.072039 3.326895 2.348260 7 C 2.295537 2.295507 3.272516 3.272458 1.469008 8 H 3.009375 3.014125 3.915459 3.929503 2.102848 9 H 3.014114 3.009367 3.929521 3.915452 2.100536 6 7 8 9 6 O 0.000000 7 C 1.469034 0.000000 8 H 2.100507 1.104530 0.000000 9 H 2.102789 1.104523 1.869459 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 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 1.005428 0.677303 0.003224 2 6 0 1.005196 -0.677603 -0.003228 3 1 0 1.749541 1.442400 0.020095 4 1 0 1.749024 -1.442970 -0.020047 5 8 0 -0.305306 -1.174078 0.005081 6 8 0 -0.304907 1.174160 -0.005092 7 6 0 -1.187966 0.000175 0.000007 8 1 0 -1.776404 0.006435 0.934720 9 1 0 -1.776404 -0.005775 -0.934700 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6448659 8.2750485 4.3564542 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 116.8567582142 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= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Dioxole Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003926 0.000000 -0.000276 Ang= 0.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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) = -0.876422484461E-01 A.U. after 13 cycles NFock= 12 Conv=0.15D-08 -V/T= 0.9942 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 0.002322246 0.011374913 0.001495779 2 6 -0.004290874 -0.010771157 -0.001497204 3 1 -0.000693688 -0.000453218 0.000411886 4 1 -0.000326448 0.000757876 -0.000409837 5 8 -0.005299036 -0.005459908 -0.000359292 6 8 -0.001447091 0.007463461 0.000355404 7 6 0.002870232 -0.000870490 -0.000001123 8 1 0.003411812 -0.001093721 0.002893670 9 1 0.003452848 -0.000947756 -0.002889283 ------------------------------------------------------------------- Cartesian Forces: Max 0.011374913 RMS 0.004049291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011329974 RMS 0.002918105 Search for a local minimum. Step number 4 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.87D-03 DEPred=-3.48D-03 R= 8.26D-01 TightC=F SS= 1.41D+00 RLast= 3.23D-01 DXNew= 1.4270D+00 9.6946D-01 Trust test= 8.26D-01 RLast= 3.23D-01 DXMaxT set to 9.69D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01535 0.01613 0.01803 0.01846 0.07699 Eigenvalues --- 0.08090 0.10703 0.11570 0.15450 0.16000 Eigenvalues --- 0.22534 0.23681 0.35267 0.35306 0.37230 Eigenvalues --- 0.38065 0.43893 0.46161 0.47602 0.49573 Eigenvalues --- 0.57910 RFO step: Lambda=-6.87508037D-04 EMin= 1.53496662D-02 Quartic linear search produced a step of -0.05791. Iteration 1 RMS(Cart)= 0.01035645 RMS(Int)= 0.00009322 Iteration 2 RMS(Cart)= 0.00007682 RMS(Int)= 0.00005536 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005536 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56043 -0.01133 -0.00251 -0.02220 -0.02472 2.53571 R2 2.01711 0.00003 -0.00066 0.00153 0.00087 2.01798 R3 2.64826 -0.00155 -0.00142 0.00080 -0.00063 2.64763 R4 2.01710 0.00004 -0.00066 0.00155 0.00089 2.01799 R5 2.64830 -0.00156 -0.00141 0.00076 -0.00065 2.64764 R6 2.77602 -0.00823 -0.00046 -0.01382 -0.01427 2.76175 R7 2.77607 -0.00824 -0.00046 -0.01386 -0.01431 2.76176 R8 2.08726 -0.00435 0.00033 -0.01053 -0.01020 2.07706 R9 2.08725 -0.00434 0.00033 -0.01052 -0.01019 2.07706 A1 2.37024 0.00081 -0.00239 0.00993 0.00761 2.37784 A2 1.93302 -0.00004 0.00079 -0.00209 -0.00126 1.93176 A3 1.97990 -0.00078 0.00143 -0.00794 -0.00645 1.97345 A4 2.37026 0.00082 -0.00239 0.00993 0.00761 2.37787 A5 1.93306 -0.00005 0.00080 -0.00215 -0.00131 1.93175 A6 1.97983 -0.00077 0.00142 -0.00788 -0.00640 1.97343 A7 1.85321 -0.00010 -0.00173 0.00569 0.00397 1.85718 A8 1.85324 -0.00011 -0.00173 0.00565 0.00394 1.85717 A9 1.85213 0.00030 0.00122 -0.00651 -0.00528 1.84685 A10 1.89833 -0.00076 -0.00328 0.00501 0.00174 1.90008 A11 1.89518 -0.00020 0.00384 -0.01109 -0.00734 1.88784 A12 1.89510 -0.00019 0.00384 -0.01105 -0.00730 1.88781 A13 1.89823 -0.00075 -0.00328 0.00508 0.00181 1.90004 A14 2.01790 0.00150 -0.00197 0.01669 0.01468 2.03258 D1 -0.03549 0.00017 0.00344 0.00536 0.00882 -0.02666 D2 3.11567 0.00032 -0.00228 0.02092 0.01869 3.13436 D3 3.11573 0.00032 -0.00229 0.02084 0.01861 3.13434 D4 -0.01629 0.00046 -0.00801 0.03640 0.02847 0.01218 D5 0.01268 -0.00034 0.00608 -0.02822 -0.02220 -0.00952 D6 -3.12160 -0.00024 0.00152 -0.01655 -0.01492 -3.13652 D7 0.01266 -0.00034 0.00607 -0.02819 -0.02218 -0.00952 D8 -3.12167 -0.00024 0.00152 -0.01647 -0.01484 -3.13651 D9 -0.00456 0.00014 -0.00215 0.01020 0.00798 0.00342 D10 -2.04045 0.00057 -0.00558 0.02403 0.01837 -2.02208 D11 2.03342 -0.00067 -0.00337 0.00724 0.00378 2.03720 D12 -0.00459 0.00014 -0.00216 0.01024 0.00801 0.00342 D13 2.03347 -0.00068 -0.00338 0.00722 0.00376 2.03723 D14 -2.04052 0.00058 -0.00559 0.02409 0.01843 -2.02210 Item Value Threshold Converged? Maximum Force 0.011330 0.000450 NO RMS Force 0.002918 0.000300 NO Maximum Displacement 0.021447 0.001800 NO RMS Displacement 0.010389 0.001200 NO Predicted change in Energy=-3.623515D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.120133 0.558487 -0.080261 2 6 0 1.501416 1.834958 0.080294 3 1 0 1.608931 -0.385456 -0.182226 4 1 0 2.427833 2.356177 0.182451 5 8 0 0.385814 2.679915 0.147264 6 8 0 -0.276113 0.463849 -0.147551 7 6 0 -0.789672 1.824155 -0.000249 8 1 0 -1.312536 2.095356 -0.928234 9 1 0 -1.375841 1.884193 0.927593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341840 0.000000 3 H 1.067871 2.238463 0.000000 4 H 2.238478 1.067873 2.884465 0.000000 5 O 2.256424 1.401072 3.316787 2.067821 0.000000 6 O 1.401067 2.256427 2.067828 3.316795 2.331526 7 C 2.292525 2.292529 3.266312 3.266307 1.461456 8 H 2.999817 3.000543 3.904603 3.910499 2.093514 9 H 3.000525 2.999824 3.910481 3.904604 2.084590 6 7 8 9 6 O 0.000000 7 C 1.461463 0.000000 8 H 2.084575 1.099133 0.000000 9 H 2.093492 1.099131 1.868875 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 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 1.004977 0.670931 -0.004091 2 6 0 1.005014 -0.670884 0.004092 3 1 0 1.743468 1.442264 0.001047 4 1 0 1.743524 -1.442201 -0.001055 5 8 0 -0.305737 -1.165769 -0.000872 6 8 0 -0.305790 1.165756 0.000873 7 6 0 -1.187160 -0.000031 -0.000001 8 1 0 -1.765885 0.007270 0.934407 9 1 0 -1.765877 -0.007317 -0.934412 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6661791 8.3908023 4.3936180 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.1067086005 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= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Dioxole Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000076 0.000000 -0.000093 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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) = -0.879576650630E-01 A.U. after 12 cycles NFock= 11 Conv=0.41D-08 -V/T= 0.9942 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 -0.000256582 -0.003915185 -0.001565625 2 6 0.001928314 0.003417513 0.001566610 3 1 -0.000407468 -0.000785954 0.000178150 4 1 0.000090155 0.000878472 -0.000178876 5 8 -0.002429800 0.001179407 -0.000643894 6 8 -0.002677298 0.000347215 0.000642974 7 6 0.002158601 -0.000649134 -0.000000695 8 1 0.000917213 0.000165150 0.000880984 9 1 0.000676865 -0.000637485 -0.000879628 ------------------------------------------------------------------- Cartesian Forces: Max 0.003915185 RMS 0.001504320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005258575 RMS 0.001167148 Search for a local minimum. Step number 5 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -3.15D-04 DEPred=-3.62D-04 R= 8.70D-01 TightC=F SS= 1.41D+00 RLast= 7.53D-02 DXNew= 1.6304D+00 2.2578D-01 Trust test= 8.70D-01 RLast= 7.53D-02 DXMaxT set to 9.69D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01492 0.01611 0.01803 0.02254 0.07535 Eigenvalues --- 0.08161 0.10659 0.11514 0.14850 0.15998 Eigenvalues --- 0.22532 0.24325 0.35016 0.35306 0.36724 Eigenvalues --- 0.37230 0.41534 0.43837 0.47598 0.47881 Eigenvalues --- 0.69933 RFO step: Lambda=-1.18960725D-04 EMin= 1.49204274D-02 Quartic linear search produced a step of -0.11173. Iteration 1 RMS(Cart)= 0.00483970 RMS(Int)= 0.00004627 Iteration 2 RMS(Cart)= 0.00003215 RMS(Int)= 0.00003266 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003266 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53571 0.00526 0.00276 0.00528 0.00805 2.54376 R2 2.01798 0.00049 -0.00010 0.00147 0.00138 2.01936 R3 2.64763 0.00081 0.00007 0.00145 0.00153 2.64916 R4 2.01799 0.00049 -0.00010 0.00147 0.00137 2.01936 R5 2.64764 0.00081 0.00007 0.00145 0.00152 2.64916 R6 2.76175 -0.00125 0.00159 -0.00646 -0.00488 2.75688 R7 2.76176 -0.00124 0.00160 -0.00647 -0.00488 2.75688 R8 2.07706 -0.00114 0.00114 -0.00515 -0.00401 2.07305 R9 2.07706 -0.00114 0.00114 -0.00515 -0.00401 2.07305 A1 2.37784 0.00104 -0.00085 0.00630 0.00539 2.38324 A2 1.93176 -0.00067 0.00014 -0.00178 -0.00167 1.93009 A3 1.97345 -0.00038 0.00072 -0.00426 -0.00360 1.96986 A4 2.37787 0.00104 -0.00085 0.00628 0.00538 2.38325 A5 1.93175 -0.00066 0.00015 -0.00178 -0.00167 1.93008 A6 1.97343 -0.00038 0.00071 -0.00424 -0.00358 1.96985 A7 1.85718 -0.00069 -0.00044 -0.00043 -0.00087 1.85631 A8 1.85717 -0.00069 -0.00044 -0.00043 -0.00087 1.85630 A9 1.84685 0.00272 0.00059 0.00456 0.00515 1.85199 A10 1.90008 -0.00110 -0.00019 -0.00355 -0.00373 1.89634 A11 1.88784 -0.00027 0.00082 -0.00082 0.00000 1.88784 A12 1.88781 -0.00027 0.00082 -0.00079 0.00003 1.88784 A13 1.90004 -0.00110 -0.00020 -0.00350 -0.00370 1.89634 A14 2.03258 0.00031 -0.00164 0.00426 0.00262 2.03519 D1 -0.02666 0.00030 -0.00099 0.02507 0.02412 -0.00254 D2 3.13436 0.00006 -0.00209 0.00643 0.00438 3.13873 D3 3.13434 0.00006 -0.00208 0.00643 0.00438 3.13873 D4 0.01218 -0.00018 -0.00318 -0.01221 -0.01536 -0.00318 D5 -0.00952 0.00014 0.00248 0.00953 0.01200 0.00248 D6 -3.13652 -0.00005 0.00167 -0.00460 -0.00283 -3.13935 D7 -0.00952 0.00014 0.00248 0.00955 0.01201 0.00249 D8 -3.13651 -0.00005 0.00166 -0.00458 -0.00282 -3.13933 D9 0.00342 -0.00004 -0.00089 -0.00343 -0.00432 -0.00091 D10 -2.02208 -0.00061 -0.00205 -0.00317 -0.00522 -2.02730 D11 2.03720 -0.00007 -0.00042 -0.00555 -0.00598 2.03122 D12 0.00342 -0.00004 -0.00090 -0.00341 -0.00430 -0.00089 D13 2.03723 -0.00007 -0.00042 -0.00557 -0.00599 2.03124 D14 -2.02210 -0.00061 -0.00206 -0.00313 -0.00518 -2.02728 Item Value Threshold Converged? Maximum Force 0.005259 0.000450 NO RMS Force 0.001167 0.000300 NO Maximum Displacement 0.013947 0.001800 NO RMS Displacement 0.004851 0.001200 NO Predicted change in Energy=-6.488080D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.119345 0.557058 -0.084699 2 6 0 1.501536 1.836591 0.084735 3 1 0 1.603280 -0.390577 -0.183179 4 1 0 2.425915 2.363557 0.183405 5 8 0 0.384098 2.680993 0.144542 6 8 0 -0.278135 0.463879 -0.144838 7 6 0 -0.787179 1.823400 -0.000249 8 1 0 -1.307765 2.094054 -0.927160 9 1 0 -1.371131 1.882681 0.926527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346099 0.000000 3 H 1.068599 2.245531 0.000000 4 H 2.245539 1.068600 2.897649 0.000000 5 O 2.259256 1.401877 3.320896 2.066711 0.000000 6 O 1.401874 2.259264 2.066710 3.320905 2.331928 7 C 2.290325 2.290330 3.263350 3.263353 1.458876 8 H 2.993821 2.997064 3.898857 3.904659 2.086970 9 H 2.997053 2.993819 3.904648 3.898850 2.080776 6 7 8 9 6 O 0.000000 7 C 1.458880 0.000000 8 H 2.080778 1.097009 0.000000 9 H 2.086974 1.097008 1.866775 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 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 1.005101 0.673064 0.000517 2 6 0 1.005127 -0.673034 -0.000518 3 1 0 1.739991 1.448846 0.002043 4 1 0 1.740036 -1.448800 -0.002053 5 8 0 -0.307227 -1.165967 0.001195 6 8 0 -0.307264 1.165960 -0.001188 7 6 0 -1.184088 -0.000020 -0.000004 8 1 0 -1.760475 0.006461 0.933358 9 1 0 -1.760464 -0.006519 -0.933372 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6840260 8.3743748 4.3933545 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.1132850977 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= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Dioxole Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000046 0.000000 0.000003 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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) = -0.880227161966E-01 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 0.9942 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 0.000794651 0.000562788 0.000268139 2 6 0.000351866 -0.000905621 -0.000267768 3 1 -0.000230914 0.000042315 0.000046445 4 1 -0.000216797 0.000090275 -0.000046929 5 8 -0.000352378 0.000850907 -0.000091950 6 8 -0.000761784 -0.000515493 0.000092543 7 6 0.000766276 -0.000229757 -0.000000578 8 1 -0.000050448 0.000470792 -0.000084031 9 1 -0.000300472 -0.000366206 0.000084129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000905621 RMS 0.000428794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000499544 RMS 0.000250646 Search for a local minimum. Step number 6 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 6 DE= -6.51D-05 DEPred=-6.49D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.04D-02 DXNew= 1.6304D+00 1.2105D-01 Trust test= 1.00D+00 RLast= 4.04D-02 DXMaxT set to 9.69D-01 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01442 0.01609 0.01803 0.02338 0.08138 Eigenvalues --- 0.08315 0.10409 0.11546 0.13209 0.16000 Eigenvalues --- 0.22535 0.24709 0.35258 0.35306 0.36381 Eigenvalues --- 0.37230 0.39769 0.43848 0.47594 0.51018 Eigenvalues --- 0.70249 RFO step: Lambda=-1.42302480D-05 EMin= 1.44210256D-02 Quartic linear search produced a step of 0.00815. Iteration 1 RMS(Cart)= 0.00292895 RMS(Int)= 0.00000684 Iteration 2 RMS(Cart)= 0.00000686 RMS(Int)= 0.00000172 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54376 -0.00033 0.00007 -0.00065 -0.00059 2.54317 R2 2.01936 -0.00015 0.00001 -0.00038 -0.00037 2.01899 R3 2.64916 0.00050 0.00001 0.00100 0.00101 2.65017 R4 2.01936 -0.00015 0.00001 -0.00039 -0.00038 2.01899 R5 2.64916 0.00050 0.00001 0.00100 0.00101 2.65017 R6 2.75688 0.00007 -0.00004 -0.00019 -0.00023 2.75665 R7 2.75688 0.00007 -0.00004 -0.00019 -0.00023 2.75666 R8 2.07305 0.00021 -0.00003 0.00037 0.00033 2.07338 R9 2.07305 0.00021 -0.00003 0.00037 0.00034 2.07338 A1 2.38324 0.00011 0.00004 0.00105 0.00109 2.38433 A2 1.93009 0.00015 -0.00001 0.00052 0.00051 1.93060 A3 1.96986 -0.00026 -0.00003 -0.00157 -0.00160 1.96825 A4 2.38325 0.00011 0.00004 0.00104 0.00108 2.38434 A5 1.93008 0.00016 -0.00001 0.00054 0.00052 1.93060 A6 1.96985 -0.00026 -0.00003 -0.00157 -0.00160 1.96825 A7 1.85631 -0.00036 -0.00001 -0.00142 -0.00143 1.85488 A8 1.85630 -0.00036 -0.00001 -0.00141 -0.00142 1.85488 A9 1.85199 0.00041 0.00004 0.00179 0.00183 1.85382 A10 1.89634 -0.00045 -0.00003 -0.00365 -0.00368 1.89266 A11 1.88784 0.00032 0.00000 0.00348 0.00348 1.89132 A12 1.88784 0.00032 0.00000 0.00348 0.00348 1.89132 A13 1.89634 -0.00046 -0.00003 -0.00365 -0.00368 1.89266 A14 2.03519 -0.00008 0.00002 -0.00116 -0.00114 2.03406 D1 -0.00254 -0.00006 0.00020 0.00187 0.00206 -0.00048 D2 3.13873 0.00008 0.00004 0.00324 0.00328 -3.14117 D3 3.13873 0.00008 0.00004 0.00326 0.00330 -3.14116 D4 -0.00318 0.00021 -0.00013 0.00464 0.00451 0.00133 D5 0.00248 -0.00016 0.00010 -0.00363 -0.00353 -0.00105 D6 -3.13935 -0.00006 -0.00002 -0.00259 -0.00261 3.14122 D7 0.00249 -0.00016 0.00010 -0.00363 -0.00353 -0.00103 D8 -3.13933 -0.00006 -0.00002 -0.00260 -0.00262 3.14123 D9 -0.00091 0.00006 -0.00004 0.00131 0.00127 0.00037 D10 -2.02730 -0.00030 -0.00004 -0.00188 -0.00192 -2.02922 D11 2.03122 -0.00011 -0.00005 -0.00033 -0.00037 2.03085 D12 -0.00089 0.00006 -0.00004 0.00131 0.00127 0.00038 D13 2.03124 -0.00011 -0.00005 -0.00033 -0.00037 2.03087 D14 -2.02728 -0.00030 -0.00004 -0.00188 -0.00192 -2.02920 Item Value Threshold Converged? Maximum Force 0.000500 0.000450 NO RMS Force 0.000251 0.000300 YES Maximum Displacement 0.009683 0.001800 NO RMS Displacement 0.002929 0.001200 NO Predicted change in Energy=-7.117545D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.119457 0.557021 -0.083432 2 6 0 1.501645 1.836560 0.083473 3 1 0 1.602186 -0.391223 -0.179811 4 1 0 2.425350 2.364694 0.180031 5 8 0 0.384142 2.681610 0.145411 6 8 0 -0.278433 0.463342 -0.145705 7 6 0 -0.786216 1.823113 -0.000250 8 1 0 -1.305902 2.098961 -0.926344 9 1 0 -1.372265 1.877557 0.925709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345788 0.000000 3 H 1.068402 2.245539 0.000000 4 H 2.245540 1.068401 2.898648 0.000000 5 O 2.259853 1.402411 3.321400 2.065954 0.000000 6 O 1.402409 2.259851 2.065955 3.321398 2.333338 7 C 2.289432 2.289432 3.261900 3.261897 1.458757 8 H 2.995070 2.995147 3.900680 3.900888 2.084319 9 H 2.995139 2.995062 3.900884 3.900669 2.083345 6 7 8 9 6 O 0.000000 7 C 1.458759 0.000000 8 H 2.083349 1.097186 0.000000 9 H 2.084323 1.097186 1.866420 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 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 1.005124 0.672882 -0.000390 2 6 0 1.005107 -0.672906 0.000388 3 1 0 1.739055 1.449301 -0.000661 4 1 0 1.739015 -1.449347 0.000661 5 8 0 -0.307508 -1.166665 -0.000197 6 8 0 -0.307476 1.166673 0.000203 7 6 0 -1.183197 0.000014 -0.000003 8 1 0 -1.760208 0.000731 0.933204 9 1 0 -1.760196 -0.000689 -0.933216 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6884710 8.3674649 4.3925401 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.1094092457 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= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Dioxole Minimum PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000326 0.000000 0.000014 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. 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) = -0.880306336444E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-08 -V/T= 0.9942 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 0.000408572 0.000218607 -0.000025653 2 6 0.000220556 -0.000405663 0.000025401 3 1 -0.000062101 -0.000011660 -0.000001723 4 1 -0.000045176 0.000043701 0.000001905 5 8 -0.000150499 0.000200182 -0.000062476 6 8 -0.000237768 -0.000084131 0.000062824 7 6 0.000105546 -0.000031958 -0.000000320 8 1 -0.000099676 0.000101770 -0.000100258 9 1 -0.000139454 -0.000030846 0.000100301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000408572 RMS 0.000154480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000294615 RMS 0.000090707 Search for a local minimum. Step number 7 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -7.92D-06 DEPred=-7.12D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.29D-02 DXNew= 1.6304D+00 3.8746D-02 Trust test= 1.11D+00 RLast= 1.29D-02 DXMaxT set to 9.69D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.01438 0.01609 0.01803 0.02489 0.08016 Eigenvalues --- 0.08123 0.10287 0.11560 0.11953 0.16000 Eigenvalues --- 0.22534 0.25226 0.35218 0.35306 0.36824 Eigenvalues --- 0.37230 0.38920 0.43855 0.47594 0.50914 Eigenvalues --- 0.70431 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-5.25434686D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12627 -0.12627 Iteration 1 RMS(Cart)= 0.00044009 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54317 -0.00018 -0.00007 -0.00027 -0.00034 2.54283 R2 2.01899 -0.00002 -0.00005 0.00002 -0.00002 2.01896 R3 2.65017 0.00029 0.00013 0.00063 0.00075 2.65092 R4 2.01899 -0.00002 -0.00005 0.00002 -0.00002 2.01896 R5 2.65017 0.00029 0.00013 0.00062 0.00075 2.65092 R6 2.75665 0.00007 -0.00003 -0.00002 -0.00004 2.75661 R7 2.75666 0.00006 -0.00003 -0.00002 -0.00005 2.75661 R8 2.07338 0.00016 0.00004 0.00030 0.00034 2.07373 R9 2.07338 0.00016 0.00004 0.00030 0.00035 2.07373 A1 2.38433 0.00006 0.00014 0.00045 0.00059 2.38492 A2 1.93060 0.00000 0.00006 -0.00011 -0.00005 1.93055 A3 1.96825 -0.00006 -0.00020 -0.00034 -0.00054 1.96771 A4 2.38434 0.00006 0.00014 0.00045 0.00059 2.38492 A5 1.93060 0.00000 0.00007 -0.00012 -0.00005 1.93055 A6 1.96825 -0.00006 -0.00020 -0.00033 -0.00054 1.96771 A7 1.85488 0.00003 -0.00018 0.00023 0.00005 1.85493 A8 1.85488 0.00003 -0.00018 0.00023 0.00005 1.85493 A9 1.85382 -0.00006 0.00023 -0.00023 0.00000 1.85382 A10 1.89266 -0.00002 -0.00047 -0.00019 -0.00065 1.89200 A11 1.89132 0.00007 0.00044 0.00044 0.00088 1.89220 A12 1.89132 0.00007 0.00044 0.00044 0.00088 1.89220 A13 1.89266 -0.00002 -0.00047 -0.00019 -0.00066 1.89200 A14 2.03406 -0.00005 -0.00014 -0.00028 -0.00042 2.03364 D1 -0.00048 0.00001 0.00026 0.00090 0.00116 0.00067 D2 -3.14117 0.00000 0.00041 -0.00036 0.00005 -3.14112 D3 -3.14116 0.00000 0.00042 -0.00038 0.00004 -3.14112 D4 0.00133 -0.00002 0.00057 -0.00163 -0.00106 0.00027 D5 -0.00105 0.00001 -0.00045 0.00128 0.00083 -0.00021 D6 3.14122 0.00000 -0.00033 0.00033 0.00000 3.14123 D7 -0.00103 0.00001 -0.00045 0.00127 0.00083 -0.00021 D8 3.14123 0.00000 -0.00033 0.00034 0.00001 3.14124 D9 0.00037 0.00000 0.00016 -0.00045 -0.00029 0.00007 D10 -2.02922 -0.00005 -0.00024 -0.00075 -0.00100 -2.03022 D11 2.03085 -0.00002 -0.00005 -0.00058 -0.00062 2.03022 D12 0.00038 -0.00001 0.00016 -0.00046 -0.00030 0.00008 D13 2.03087 -0.00002 -0.00005 -0.00058 -0.00063 2.03024 D14 -2.02920 -0.00005 -0.00024 -0.00076 -0.00101 -2.03021 Item Value Threshold Converged? Maximum Force 0.000295 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.001309 0.001800 YES RMS Displacement 0.000440 0.001200 YES Predicted change in Energy=-5.508290D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3458 -DE/DX = -0.0002 ! ! R2 R(1,3) 1.0684 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4024 -DE/DX = 0.0003 ! ! R4 R(2,4) 1.0684 -DE/DX = 0.0 ! ! R5 R(2,5) 1.4024 -DE/DX = 0.0003 ! ! R6 R(5,7) 1.4588 -DE/DX = 0.0001 ! ! R7 R(6,7) 1.4588 -DE/DX = 0.0001 ! ! R8 R(7,8) 1.0972 -DE/DX = 0.0002 ! ! R9 R(7,9) 1.0972 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 136.6121 -DE/DX = 0.0001 ! ! A2 A(2,1,6) 110.6152 -DE/DX = 0.0 ! ! A3 A(3,1,6) 112.7727 -DE/DX = -0.0001 ! ! A4 A(1,2,4) 136.6124 -DE/DX = 0.0001 ! ! A5 A(1,2,5) 110.6152 -DE/DX = 0.0 ! ! A6 A(4,2,5) 112.7724 -DE/DX = -0.0001 ! ! A7 A(2,5,7) 106.2767 -DE/DX = 0.0 ! ! A8 A(1,6,7) 106.2768 -DE/DX = 0.0 ! ! A9 A(5,7,6) 106.216 -DE/DX = -0.0001 ! ! A10 A(5,7,8) 108.4413 -DE/DX = 0.0 ! ! A11 A(5,7,9) 108.3647 -DE/DX = 0.0001 ! ! A12 A(6,7,8) 108.3648 -DE/DX = 0.0001 ! ! A13 A(6,7,9) 108.4414 -DE/DX = 0.0 ! ! A14 A(8,7,9) 116.5428 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.0276 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) -179.9759 -DE/DX = 0.0 ! ! D3 D(6,1,2,4) -179.9754 -DE/DX = 0.0 ! ! D4 D(6,1,2,5) 0.0763 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -0.06 -DE/DX = 0.0 ! ! D6 D(3,1,6,7) 179.9789 -DE/DX = 0.0 ! ! D7 D(1,2,5,7) -0.0593 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) 179.9792 -DE/DX = 0.0 ! ! D9 D(2,5,7,6) 0.0209 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) -116.2657 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) 116.359 -DE/DX = 0.0 ! ! D12 D(1,6,7,5) 0.022 -DE/DX = 0.0 ! ! D13 D(1,6,7,8) 116.3601 -DE/DX = 0.0 ! ! D14 D(1,6,7,9) -116.2645 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.119457 0.557021 -0.083432 2 6 0 1.501645 1.836560 0.083473 3 1 0 1.602186 -0.391223 -0.179811 4 1 0 2.425350 2.364694 0.180031 5 8 0 0.384142 2.681610 0.145411 6 8 0 -0.278433 0.463342 -0.145705 7 6 0 -0.786216 1.823113 -0.000250 8 1 0 -1.305902 2.098961 -0.926344 9 1 0 -1.372265 1.877557 0.925709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345788 0.000000 3 H 1.068402 2.245539 0.000000 4 H 2.245540 1.068401 2.898648 0.000000 5 O 2.259853 1.402411 3.321400 2.065954 0.000000 6 O 1.402409 2.259851 2.065955 3.321398 2.333338 7 C 2.289432 2.289432 3.261900 3.261897 1.458757 8 H 2.995070 2.995147 3.900680 3.900888 2.084319 9 H 2.995139 2.995062 3.900884 3.900669 2.083345 6 7 8 9 6 O 0.000000 7 C 1.458759 0.000000 8 H 2.083349 1.097186 0.000000 9 H 2.084323 1.097186 1.866420 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 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 1.005124 0.672882 -0.000390 2 6 0 1.005107 -0.672906 0.000388 3 1 0 1.739055 1.449301 -0.000661 4 1 0 1.739015 -1.449347 0.000661 5 8 0 -0.307508 -1.166665 -0.000197 6 8 0 -0.307476 1.166673 0.000203 7 6 0 -1.183197 0.000014 -0.000003 8 1 0 -1.760208 0.000731 0.933204 9 1 0 -1.760196 -0.000689 -0.933216 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6884710 8.3674649 4.3925401 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18447 -1.07450 -0.98205 -0.88879 -0.81684 Alpha occ. eigenvalues -- -0.66275 -0.63595 -0.58507 -0.58051 -0.50983 Alpha occ. eigenvalues -- -0.49676 -0.47096 -0.46551 -0.32454 Alpha virt. eigenvalues -- 0.02397 0.04726 0.06926 0.09759 0.14998 Alpha virt. eigenvalues -- 0.16280 0.17400 0.18077 0.19876 0.20037 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18447 -1.07450 -0.98205 -0.88879 -0.81684 1 1 C 1S 0.30227 -0.15651 0.46760 0.20748 0.35742 2 1PX -0.18281 0.14639 0.06708 0.16024 0.01307 3 1PY -0.07661 -0.11885 -0.13114 -0.21954 0.26179 4 1PZ 0.00010 -0.00007 0.00010 0.00003 -0.00006 5 2 C 1S 0.30227 0.15650 0.46760 0.20748 -0.35742 6 1PX -0.18280 -0.14639 0.06709 0.16024 -0.01306 7 1PY 0.07661 -0.11885 0.13114 0.21954 0.26179 8 1PZ -0.00010 -0.00006 -0.00010 -0.00003 -0.00006 9 3 H 1S 0.06454 -0.06338 0.19138 0.07358 0.27354 10 4 H 1S 0.06454 0.06338 0.19138 0.07358 -0.27354 11 5 O 1S 0.48036 0.62718 -0.15149 -0.36164 0.13950 12 1PX 0.07063 0.06818 0.26730 -0.15998 -0.40058 13 1PY 0.21673 0.09025 -0.05781 0.17371 0.06491 14 1PZ 0.00009 0.00008 0.00002 -0.00004 -0.00018 15 6 O 1S 0.48037 -0.62718 -0.15150 -0.36163 -0.13950 16 1PX 0.07063 -0.06818 0.26730 -0.15998 0.40058 17 1PY -0.21673 0.09025 0.05780 -0.17371 0.06490 18 1PZ -0.00009 0.00008 -0.00002 0.00004 -0.00018 19 7 C 1S 0.32602 0.00000 -0.42089 0.48765 0.00000 20 1PX 0.19671 0.00000 0.02646 -0.12639 0.00000 21 1PY 0.00000 -0.24405 0.00000 0.00000 -0.29862 22 1PZ 0.00000 -0.00005 0.00000 0.00000 -0.00027 23 8 H 1S 0.09990 -0.00007 -0.19069 0.25343 -0.00022 24 9 H 1S 0.09990 0.00007 -0.19069 0.25343 0.00022 6 7 8 9 10 O O O O O Eigenvalues -- -0.66275 -0.63595 -0.58507 -0.58051 -0.50983 1 1 C 1S 0.10194 0.00018 -0.01668 0.19213 0.04056 2 1PX 0.26825 0.00026 -0.32695 0.33141 -0.09693 3 1PY 0.28999 0.00023 0.22252 0.13385 -0.42803 4 1PZ -0.00011 0.21984 -0.00004 -0.00072 0.00048 5 2 C 1S 0.10194 -0.00018 -0.01666 -0.19213 0.04055 6 1PX 0.26824 -0.00026 -0.32693 -0.33143 -0.09691 7 1PY -0.29000 0.00024 -0.22252 0.13385 0.42803 8 1PZ 0.00012 0.21984 0.00005 -0.00072 -0.00048 9 3 H 1S 0.30199 0.00029 -0.04897 0.33276 -0.26272 10 4 H 1S 0.30199 -0.00028 -0.04894 -0.33276 -0.26272 11 5 O 1S 0.18856 0.00012 -0.17717 0.07978 0.13996 12 1PX -0.04351 -0.00008 0.44634 0.36607 -0.00767 13 1PY -0.33259 -0.00006 0.02660 -0.12100 -0.33854 14 1PZ -0.00002 0.40545 0.00030 -0.00043 -0.00092 15 6 O 1S 0.18856 -0.00011 -0.17716 -0.07979 0.13995 16 1PX -0.04350 0.00007 0.44637 -0.36603 -0.00766 17 1PY 0.33259 -0.00006 -0.02661 -0.12099 0.33852 18 1PZ 0.00003 0.40544 -0.00029 -0.00044 0.00092 19 7 C 1S 0.12187 0.00000 0.15393 0.00001 -0.07283 20 1PX -0.32929 0.00000 -0.33075 -0.00001 -0.40801 21 1PY 0.00000 0.00006 -0.00001 0.37311 0.00001 22 1PZ 0.00000 0.59813 0.00000 0.00007 0.00000 23 8 H 1S 0.18069 0.32924 0.20749 0.00021 0.12881 24 9 H 1S 0.18069 -0.32925 0.20748 -0.00019 0.12881 11 12 13 14 15 O O O O V Eigenvalues -- -0.49676 -0.47096 -0.46551 -0.32454 0.02397 1 1 C 1S -0.07724 0.00010 0.00014 0.00014 -0.00025 2 1PX 0.19877 0.00028 -0.00015 -0.00002 0.00047 3 1PY 0.03525 0.00022 -0.00066 -0.00032 0.00010 4 1PZ 0.00042 0.47684 -0.20245 -0.47353 0.67749 5 2 C 1S 0.07725 -0.00011 0.00014 -0.00014 -0.00025 6 1PX -0.19878 -0.00027 -0.00015 0.00002 0.00047 7 1PY 0.03527 0.00022 0.00066 -0.00032 -0.00010 8 1PZ 0.00041 0.47680 0.20253 -0.47354 -0.67749 9 3 H 1S 0.08364 0.00025 -0.00035 -0.00001 -0.00003 10 4 H 1S -0.08364 -0.00025 -0.00035 0.00001 -0.00003 11 5 O 1S -0.19812 0.00022 0.00015 -0.00016 0.00004 12 1PX 0.13512 0.00021 -0.00035 -0.00010 0.00023 13 1PY 0.60013 -0.00097 -0.00059 -0.00033 0.00008 14 1PZ 0.00051 0.30031 0.67752 0.48924 0.20249 15 6 O 1S 0.19812 -0.00022 0.00016 0.00016 0.00004 16 1PX -0.13510 -0.00021 -0.00035 0.00010 0.00024 17 1PY 0.60015 -0.00098 0.00061 -0.00033 -0.00008 18 1PZ 0.00054 0.30043 -0.67747 0.48924 -0.20249 19 7 C 1S 0.00000 0.00000 -0.00011 0.00000 0.00014 20 1PX -0.00001 0.00000 -0.00044 0.00000 0.00009 21 1PY -0.23919 0.00061 0.00000 -0.00030 0.00000 22 1PZ -0.00052 -0.41917 -0.00004 -0.13196 0.00000 23 8 H 1S -0.00043 -0.30752 0.00001 -0.16642 -0.00002 24 9 H 1S 0.00044 0.30752 0.00007 0.16643 -0.00002 16 17 18 19 20 V V V V V Eigenvalues -- 0.04726 0.06926 0.09759 0.14998 0.16280 1 1 C 1S 0.10328 0.14816 -0.12698 -0.32282 -0.43156 2 1PX -0.28605 -0.29955 0.35686 0.33602 -0.20717 3 1PY 0.16585 0.09347 -0.10754 -0.05539 0.45175 4 1PZ -0.00012 0.00033 -0.00047 -0.00020 -0.00027 5 2 C 1S -0.10328 0.14816 -0.12698 0.32282 0.43156 6 1PX 0.28606 -0.29956 0.35686 -0.33602 0.20718 7 1PY 0.16584 -0.09347 0.10753 -0.05538 0.45174 8 1PZ -0.00012 -0.00033 0.00047 -0.00019 -0.00027 9 3 H 1S -0.12368 -0.01028 -0.13953 0.09899 0.21034 10 4 H 1S 0.12368 -0.01028 -0.13953 -0.09899 -0.21034 11 5 O 1S 0.19796 -0.16536 0.02591 -0.03043 0.02515 12 1PX -0.02173 -0.14894 0.40200 -0.41740 0.08912 13 1PY 0.31895 -0.41194 -0.14525 0.00732 -0.07922 14 1PZ 0.00040 -0.00013 0.00002 0.00002 0.00000 15 6 O 1S -0.19796 -0.16536 0.02592 0.03043 -0.02515 16 1PX 0.02175 -0.14892 0.40200 0.41740 -0.08912 17 1PY 0.31896 0.41194 0.14523 0.00731 -0.07922 18 1PZ 0.00041 0.00014 -0.00002 0.00002 0.00000 19 7 C 1S 0.00000 0.31557 0.26938 0.00000 0.00000 20 1PX 0.00001 0.45403 0.44965 0.00000 0.00000 21 1PY 0.66830 -0.00001 -0.00001 0.43545 -0.12381 22 1PZ -0.00051 0.00000 0.00000 -0.00082 0.00062 23 8 H 1S 0.00013 -0.08595 0.06893 0.00060 -0.00048 24 9 H 1S -0.00013 -0.08595 0.06893 -0.00060 0.00049 21 22 23 24 V V V V Eigenvalues -- 0.17400 0.18077 0.19876 0.20037 1 1 C 1S -0.00065 0.00010 -0.06134 -0.31070 2 1PX -0.06062 0.00060 -0.30234 -0.16550 3 1PY 0.00464 -0.00021 -0.40443 -0.30258 4 1PZ 0.00010 0.00879 0.00020 0.00003 5 2 C 1S -0.00065 -0.00010 0.06125 -0.31072 6 1PX -0.06063 -0.00060 0.30228 -0.16558 7 1PY -0.00464 -0.00021 -0.40435 0.30271 8 1PZ -0.00010 0.00879 0.00020 -0.00003 9 3 H 1S 0.04311 -0.00035 0.48391 0.51930 10 4 H 1S 0.04311 0.00035 -0.48376 0.51944 11 5 O 1S -0.03116 0.00002 0.02856 -0.00191 12 1PX -0.07032 -0.00052 0.00140 0.08977 13 1PY -0.00985 0.00018 0.06907 -0.05195 14 1PZ 0.00006 -0.07766 -0.00002 0.00003 15 6 O 1S -0.03116 -0.00002 -0.02856 -0.00190 16 1PX -0.07032 0.00052 -0.00137 0.08977 17 1PY 0.00986 0.00018 0.06908 0.05193 18 1PZ -0.00006 -0.07766 -0.00002 -0.00003 19 7 C 1S -0.50738 0.00000 0.00001 0.07304 20 1PX 0.38829 0.00000 0.00001 0.03517 21 1PY 0.00000 0.00104 0.05717 -0.00001 22 1PZ 0.00000 0.67016 0.00030 0.00000 23 8 H 1S 0.53323 -0.51897 -0.00025 -0.02585 24 9 H 1S 0.53323 0.51897 0.00024 -0.02585 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12101 2 1PX 0.13661 0.84557 3 1PY 0.02725 0.10789 0.97981 4 1PZ -0.00018 -0.00002 0.00015 1.08185 5 2 C 1S 0.34053 0.01628 -0.51340 0.00045 1.12101 6 1PX 0.01629 0.16177 -0.04168 -0.00014 0.13661 7 1PY 0.51340 0.04166 -0.57253 0.00072 -0.02726 8 1PZ -0.00045 0.00014 0.00072 0.91784 0.00018 9 3 H 1S 0.62073 0.51303 0.53914 -0.00018 -0.03990 10 4 H 1S -0.03990 0.02820 0.03262 -0.00005 0.62073 11 5 O 1S 0.01903 0.03942 -0.03303 0.00013 0.08969 12 1PX 0.01401 -0.04911 0.05086 0.00006 0.38983 13 1PY -0.06817 0.02497 0.03688 0.00004 0.17395 14 1PZ 0.00011 0.00003 -0.00018 -0.27300 0.00022 15 6 O 1S 0.08969 -0.28337 0.10428 0.00005 0.01903 16 1PX 0.38982 -0.66078 0.28772 0.00028 0.01401 17 1PY -0.17396 0.34805 0.00803 -0.00003 0.06818 18 1PZ -0.00022 0.00057 -0.00019 0.27574 -0.00011 19 7 C 1S 0.01963 -0.04053 0.04786 -0.00006 0.01963 20 1PX 0.00201 0.00982 0.02952 -0.00007 0.00201 21 1PY 0.04325 0.07296 -0.01533 0.00022 -0.04325 22 1PZ 0.00002 -0.00010 0.00004 -0.01178 -0.00002 23 8 H 1S 0.02761 -0.04465 0.01035 0.00917 0.02758 24 9 H 1S 0.02758 -0.04453 0.01025 -0.00908 0.02761 6 7 8 9 10 6 1PX 0.84557 7 1PY -0.10789 0.97981 8 1PZ 0.00002 0.00015 1.08185 9 3 H 1S 0.02820 -0.03262 0.00005 0.81077 10 4 H 1S 0.51301 -0.53916 0.00018 0.02451 0.81077 11 5 O 1S -0.28337 -0.10427 -0.00005 0.02527 -0.00828 12 1PX -0.66079 -0.28770 -0.00028 0.06036 -0.01649 13 1PY -0.34803 0.00804 -0.00003 0.04974 -0.03813 14 1PZ -0.00057 -0.00019 0.27573 0.00004 -0.00008 15 6 O 1S 0.03942 0.03303 -0.00013 -0.00828 0.02527 16 1PX -0.04911 -0.05086 -0.00006 -0.01649 0.06036 17 1PY -0.02497 0.03688 0.00004 0.03813 -0.04974 18 1PZ -0.00003 -0.00018 -0.27301 0.00008 -0.00004 19 7 C 1S -0.04054 -0.04785 0.00006 0.04954 0.04954 20 1PX 0.00982 -0.02952 0.00007 0.06480 0.06480 21 1PY -0.07296 -0.01533 0.00023 0.07587 -0.07587 22 1PZ 0.00010 0.00004 -0.01178 -0.00005 0.00005 23 8 H 1S -0.04453 -0.01025 0.00908 -0.00167 -0.00165 24 9 H 1S -0.04465 -0.01035 -0.00917 -0.00165 -0.00167 11 12 13 14 15 11 5 O 1S 1.85890 12 1PX -0.09549 1.24115 13 1PY -0.25532 0.03592 1.38716 14 1PZ -0.00021 -0.00020 -0.00036 1.90594 15 6 O 1S 0.02514 -0.05277 -0.00373 0.00010 1.85890 16 1PX -0.05277 -0.02830 -0.03189 -0.00010 -0.09549 17 1PY 0.00373 0.03189 0.16150 -0.00009 0.25532 18 1PZ -0.00010 0.00011 -0.00009 0.06994 0.00021 19 7 C 1S 0.05907 -0.20705 0.33583 0.00007 0.05907 20 1PX 0.15118 -0.17797 0.51598 0.00002 0.15118 21 1PY -0.23512 0.41448 -0.46021 -0.00039 0.23512 22 1PZ 0.00007 -0.00012 0.00015 0.10408 -0.00007 23 8 H 1S 0.00118 -0.00133 -0.04291 -0.08068 0.00108 24 9 H 1S 0.00108 -0.00144 -0.04302 0.08052 0.00118 16 17 18 19 20 16 1PX 1.24115 17 1PY -0.03591 1.38716 18 1PZ 0.00020 -0.00036 1.90593 19 7 C 1S -0.20706 -0.33583 -0.00007 1.13017 20 1PX -0.17800 -0.51599 -0.00002 -0.13993 0.87934 21 1PY -0.41449 -0.46019 -0.00040 0.00000 0.00000 22 1PZ 0.00012 0.00015 0.10408 0.00000 0.00000 23 8 H 1S -0.00144 0.04302 -0.08052 0.56198 -0.39622 24 9 H 1S -0.00133 0.04291 0.08068 0.56198 -0.39621 21 22 23 24 21 1PY 0.69032 22 1PZ 0.00012 1.10176 23 8 H 1S 0.00030 0.69559 0.86706 24 9 H 1S -0.00029 -0.69560 -0.05561 0.86706 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12101 2 1PX 0.00000 0.84557 3 1PY 0.00000 0.00000 0.97981 4 1PZ 0.00000 0.00000 0.00000 1.08185 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12101 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.84557 7 1PY 0.00000 0.97981 8 1PZ 0.00000 0.00000 1.08185 9 3 H 1S 0.00000 0.00000 0.00000 0.81077 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.81077 11 5 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 O 1S 1.85890 12 1PX 0.00000 1.24115 13 1PY 0.00000 0.00000 1.38716 14 1PZ 0.00000 0.00000 0.00000 1.90594 15 6 O 1S 0.00000 0.00000 0.00000 0.00000 1.85890 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PX 1.24115 17 1PY 0.00000 1.38716 18 1PZ 0.00000 0.00000 1.90593 19 7 C 1S 0.00000 0.00000 0.00000 1.13017 20 1PX 0.00000 0.00000 0.00000 0.00000 0.87934 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 21 1PY 0.69032 22 1PZ 0.00000 1.10176 23 8 H 1S 0.00000 0.00000 0.86706 24 9 H 1S 0.00000 0.00000 0.00000 0.86706 Gross orbital populations: 1 1 1 C 1S 1.12101 2 1PX 0.84557 3 1PY 0.97981 4 1PZ 1.08185 5 2 C 1S 1.12101 6 1PX 0.84557 7 1PY 0.97981 8 1PZ 1.08185 9 3 H 1S 0.81077 10 4 H 1S 0.81077 11 5 O 1S 1.85890 12 1PX 1.24115 13 1PY 1.38716 14 1PZ 1.90594 15 6 O 1S 1.85890 16 1PX 1.24115 17 1PY 1.38716 18 1PZ 1.90593 19 7 C 1S 1.13017 20 1PX 0.87934 21 1PY 0.69032 22 1PZ 1.10176 23 8 H 1S 0.86706 24 9 H 1S 0.86706 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.028236 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.028237 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.810768 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.810768 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.393139 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.393138 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 7 C 3.801591 0.000000 0.000000 8 H 0.000000 0.867061 0.000000 9 H 0.000000 0.000000 0.867061 Mulliken charges: 1 1 C -0.028236 2 C -0.028237 3 H 0.189232 4 H 0.189232 5 O -0.393139 6 O -0.393138 7 C 0.198409 8 H 0.132939 9 H 0.132939 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.160996 2 C 0.160995 5 O -0.393139 6 O -0.393138 7 C 0.464287 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3941 Y= 0.0000 Z= 0.0000 Tot= 0.3941 N-N= 1.171094092457D+02 E-N=-1.997987104610D+02 KE=-1.523908824925D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.184466 -0.968221 2 O -1.074500 -0.819523 3 O -0.982051 -0.883952 4 O -0.888794 -0.756653 5 O -0.816845 -0.678156 6 O -0.662754 -0.555674 7 O -0.635950 -0.525385 8 O -0.585071 -0.417065 9 O -0.580509 -0.466850 10 O -0.509833 -0.395549 11 O -0.496758 -0.285061 12 O -0.470962 -0.400931 13 O -0.465512 -0.252295 14 O -0.324535 -0.214228 15 V 0.023965 -0.208747 16 V 0.047263 -0.141153 17 V 0.069260 -0.101630 18 V 0.097589 -0.085436 19 V 0.149977 -0.060844 20 V 0.162796 -0.154112 21 V 0.174003 -0.233429 22 V 0.180771 -0.205749 23 V 0.198762 -0.178817 24 V 0.200374 -0.206325 Total kinetic energy from orbitals=-1.523908824925D+01 1|1| IMPERIAL COLLEGE-CHWS-286|FOpt|RPM6|ZDO|C3H4O2|EM2815|07-Mar-2018 |0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,1.1194571838,0.5570211628,-0.08343 23569|C,1.5016446876,1.836560351,0.0834728046|H,1.6021862462,-0.391222 7431,-0.1798106932|H,2.425350484,2.3646938498,0.180031272|O,0.38414161 69,2.6816095518,0.1454114711|O,-0.278432629,0.4633415926,-0.1457049614 |C,-0.786216158,1.8231127956,-0.0002495484|H,-1.3059020884,2.098961141 9,-0.9263441984|H,-1.372264593,1.8775570875,0.9257091407||Version=EM64 W-G09RevD.01|State=1-A|HF=-0.0880306|RMSD=3.475e-009|RMSF=1.545e-004|D ipole=0.1485633,-0.0443802,0.0000248|PG=C01 [X(C3H4O2)]||@ A ROPE OVER THE TOP OF A FENCE HAS THE SAME LENGTH ON EACH SIDE. WEIGHS 1/3 POUND PER FOOT. ON ONE END HANGS A MONKEY HOLDING A BANANA, AND ON THE OTHER END A WEIGHT EQUAL TO THE WEIGHT OF THE MONKEY. THE BANANA WEIGHS TWO OUNCES PER INCH. THE ROPE IS AS LONG AS THE AGE OF THE MONKEY, AND THE WEIGHT OF THE MONKEY (IN OUNCES) IS AS MUCH AS THE AGE OF THE MONKEY'S MOTHER. THE COMBINED AGES OF MONKEY AND MOTHER ARE THIRTY YEARS. HALF THE WEIGHT OF THE MONKEY, PLUS THE WEIGHT OF THE BANANA, IS ONE FOURTH AS MUCH AS THE WEIGHT OF THE WEIGHT AND THE ROPE. THE MONKEY'S MOTHER IS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS 3 TIMES AS OLD AS ITS MOTHER WAS WHEN SHE WAS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS AS OLD AS ITS MOTHER WILL BE WHEN SHE IS 4 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS TWICE AS OLD AS ITS MOTHER WAS WHEN SHE WAS ONE THIRD AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS ONE FOURTH WAS OLD AS IT IS NOW. HOW LONG IS THE BANANA? Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 07 14:34:51 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Dioxole Minimum PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.1194571838,0.5570211628,-0.0834323569 C,0,1.5016446876,1.836560351,0.0834728046 H,0,1.6021862462,-0.3912227431,-0.1798106932 H,0,2.425350484,2.3646938498,0.180031272 O,0,0.3841416169,2.6816095518,0.1454114711 O,0,-0.278432629,0.4633415926,-0.1457049614 C,0,-0.786216158,1.8231127956,-0.0002495484 H,0,-1.3059020884,2.0989611419,-0.9263441984 H,0,-1.372264593,1.8775570875,0.9257091407 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3458 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0684 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4024 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0684 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.4024 calculate D2E/DX2 analytically ! ! R6 R(5,7) 1.4588 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.4588 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0972 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.0972 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 136.6121 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 110.6152 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 112.7727 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 136.6124 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 110.6152 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 112.7724 calculate D2E/DX2 analytically ! ! A7 A(2,5,7) 106.2767 calculate D2E/DX2 analytically ! ! A8 A(1,6,7) 106.2768 calculate D2E/DX2 analytically ! ! A9 A(5,7,6) 106.216 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 108.4413 calculate D2E/DX2 analytically ! ! A11 A(5,7,9) 108.3647 calculate D2E/DX2 analytically ! ! A12 A(6,7,8) 108.3648 calculate D2E/DX2 analytically ! ! A13 A(6,7,9) 108.4414 calculate D2E/DX2 analytically ! ! A14 A(8,7,9) 116.5428 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -0.0276 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) -179.9759 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,4) -179.9754 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,5) 0.0763 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) -0.06 calculate D2E/DX2 analytically ! ! D6 D(3,1,6,7) 179.9789 calculate D2E/DX2 analytically ! ! D7 D(1,2,5,7) -0.0593 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,7) 179.9792 calculate D2E/DX2 analytically ! ! D9 D(2,5,7,6) 0.0209 calculate D2E/DX2 analytically ! ! D10 D(2,5,7,8) -116.2657 calculate D2E/DX2 analytically ! ! D11 D(2,5,7,9) 116.359 calculate D2E/DX2 analytically ! ! D12 D(1,6,7,5) 0.022 calculate D2E/DX2 analytically ! ! D13 D(1,6,7,8) 116.3601 calculate D2E/DX2 analytically ! ! D14 D(1,6,7,9) -116.2645 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 1.119457 0.557021 -0.083432 2 6 0 1.501645 1.836560 0.083473 3 1 0 1.602186 -0.391223 -0.179811 4 1 0 2.425350 2.364694 0.180031 5 8 0 0.384142 2.681610 0.145411 6 8 0 -0.278433 0.463342 -0.145705 7 6 0 -0.786216 1.823113 -0.000250 8 1 0 -1.305902 2.098961 -0.926344 9 1 0 -1.372265 1.877557 0.925709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345788 0.000000 3 H 1.068402 2.245539 0.000000 4 H 2.245540 1.068401 2.898648 0.000000 5 O 2.259853 1.402411 3.321400 2.065954 0.000000 6 O 1.402409 2.259851 2.065955 3.321398 2.333338 7 C 2.289432 2.289432 3.261900 3.261897 1.458757 8 H 2.995070 2.995147 3.900680 3.900888 2.084319 9 H 2.995139 2.995062 3.900884 3.900669 2.083345 6 7 8 9 6 O 0.000000 7 C 1.458759 0.000000 8 H 2.083349 1.097186 0.000000 9 H 2.084323 1.097186 1.866420 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 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 1.005124 0.672882 -0.000390 2 6 0 1.005107 -0.672906 0.000388 3 1 0 1.739055 1.449301 -0.000661 4 1 0 1.739015 -1.449347 0.000661 5 8 0 -0.307508 -1.166665 -0.000197 6 8 0 -0.307476 1.166673 0.000203 7 6 0 -1.183197 0.000014 -0.000003 8 1 0 -1.760208 0.000731 0.933204 9 1 0 -1.760196 -0.000689 -0.933216 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6884710 8.3674649 4.3925401 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.899409173093 1.271561820348 -0.000737531178 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 C2 Shell 2 SP 6 bf 5 - 8 1.899377786174 -1.271608377020 0.000732419233 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 H3 Shell 3 S 6 bf 9 - 9 3.286338482040 2.738782103180 -0.001249785595 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 H4 Shell 4 S 6 bf 10 - 10 3.286262495813 -2.738868737233 0.001248903596 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 O5 Shell 5 SP 6 bf 11 - 14 -0.581106178784 -2.204677106167 -0.000372303637 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom O6 Shell 6 SP 6 bf 15 - 18 -0.581045689384 2.204692593801 0.000383263440 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 -2.235917845263 0.000027216030 -0.000005365439 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H8 Shell 8 S 6 bf 23 - 23 -3.326311537966 0.001381080399 1.763499276219 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 24 - 24 -3.326289178565 -0.001302303564 -1.763523208335 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 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.1094092457 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= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 2\E2 Dioxole Minimum 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=888082. 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) = -0.880306336442E-01 A.U. after 2 cycles NFock= 1 Conv=0.71D-09 -V/T= 0.9942 Range of M.O.s used for correlation: 1 24 NBasis= 24 NAE= 14 NBE= 14 NFC= 0 NFV= 0 NROrb= 24 NOA= 14 NOB= 14 NVA= 10 NVB= 10 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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=111111111 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=871704. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 30. LinEq1: Iter= 0 NonCon= 30 RMS=3.88D-01 Max=3.59D+00 NDo= 30 AX will form 30 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=6.39D-02 Max=3.12D-01 NDo= 30 LinEq1: Iter= 2 NonCon= 30 RMS=8.77D-03 Max=4.05D-02 NDo= 30 LinEq1: Iter= 3 NonCon= 30 RMS=1.11D-03 Max=5.99D-03 NDo= 30 LinEq1: Iter= 4 NonCon= 30 RMS=1.30D-04 Max=5.32D-04 NDo= 30 LinEq1: Iter= 5 NonCon= 30 RMS=1.44D-05 Max=6.85D-05 NDo= 30 LinEq1: Iter= 6 NonCon= 30 RMS=1.23D-06 Max=6.43D-06 NDo= 30 LinEq1: Iter= 7 NonCon= 12 RMS=1.47D-07 Max=8.18D-07 NDo= 30 LinEq1: Iter= 8 NonCon= 1 RMS=1.12D-08 Max=4.95D-08 NDo= 30 LinEq1: Iter= 9 NonCon= 0 RMS=9.23D-10 Max=4.33D-09 NDo= 30 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 30.39 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) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18447 -1.07450 -0.98205 -0.88879 -0.81684 Alpha occ. eigenvalues -- -0.66275 -0.63595 -0.58507 -0.58051 -0.50983 Alpha occ. eigenvalues -- -0.49676 -0.47096 -0.46551 -0.32454 Alpha virt. eigenvalues -- 0.02397 0.04726 0.06926 0.09759 0.14998 Alpha virt. eigenvalues -- 0.16280 0.17400 0.18077 0.19876 0.20037 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18447 -1.07450 -0.98205 -0.88879 -0.81684 1 1 C 1S 0.30227 -0.15651 0.46760 0.20748 0.35742 2 1PX -0.18281 0.14639 0.06708 0.16024 0.01307 3 1PY -0.07661 -0.11885 -0.13114 -0.21954 0.26179 4 1PZ 0.00010 -0.00007 0.00010 0.00003 -0.00006 5 2 C 1S 0.30227 0.15650 0.46760 0.20748 -0.35742 6 1PX -0.18280 -0.14639 0.06709 0.16024 -0.01306 7 1PY 0.07661 -0.11885 0.13114 0.21954 0.26179 8 1PZ -0.00010 -0.00006 -0.00010 -0.00003 -0.00006 9 3 H 1S 0.06454 -0.06338 0.19138 0.07358 0.27354 10 4 H 1S 0.06454 0.06338 0.19138 0.07358 -0.27354 11 5 O 1S 0.48036 0.62718 -0.15149 -0.36164 0.13950 12 1PX 0.07063 0.06818 0.26730 -0.15998 -0.40058 13 1PY 0.21673 0.09025 -0.05781 0.17371 0.06491 14 1PZ 0.00009 0.00008 0.00002 -0.00004 -0.00018 15 6 O 1S 0.48037 -0.62718 -0.15150 -0.36163 -0.13950 16 1PX 0.07063 -0.06818 0.26730 -0.15998 0.40058 17 1PY -0.21673 0.09025 0.05780 -0.17371 0.06490 18 1PZ -0.00009 0.00008 -0.00002 0.00004 -0.00018 19 7 C 1S 0.32602 0.00000 -0.42089 0.48765 0.00000 20 1PX 0.19671 0.00000 0.02646 -0.12639 0.00000 21 1PY 0.00000 -0.24405 0.00000 0.00000 -0.29862 22 1PZ 0.00000 -0.00005 0.00000 0.00000 -0.00027 23 8 H 1S 0.09990 -0.00007 -0.19069 0.25343 -0.00022 24 9 H 1S 0.09990 0.00007 -0.19069 0.25343 0.00022 6 7 8 9 10 O O O O O Eigenvalues -- -0.66275 -0.63595 -0.58507 -0.58051 -0.50983 1 1 C 1S 0.10194 0.00018 -0.01668 0.19213 -0.04056 2 1PX 0.26825 0.00026 -0.32695 0.33141 0.09693 3 1PY 0.28999 0.00023 0.22252 0.13385 0.42803 4 1PZ -0.00011 0.21984 -0.00004 -0.00072 -0.00048 5 2 C 1S 0.10194 -0.00018 -0.01666 -0.19213 -0.04055 6 1PX 0.26824 -0.00026 -0.32693 -0.33143 0.09691 7 1PY -0.29000 0.00024 -0.22252 0.13385 -0.42803 8 1PZ 0.00012 0.21984 0.00005 -0.00072 0.00048 9 3 H 1S 0.30199 0.00029 -0.04897 0.33276 0.26272 10 4 H 1S 0.30199 -0.00028 -0.04894 -0.33276 0.26272 11 5 O 1S 0.18856 0.00012 -0.17717 0.07978 -0.13996 12 1PX -0.04351 -0.00008 0.44634 0.36607 0.00767 13 1PY -0.33259 -0.00006 0.02660 -0.12100 0.33854 14 1PZ -0.00002 0.40545 0.00030 -0.00043 0.00092 15 6 O 1S 0.18856 -0.00011 -0.17716 -0.07979 -0.13995 16 1PX -0.04350 0.00007 0.44637 -0.36603 0.00766 17 1PY 0.33259 -0.00006 -0.02661 -0.12099 -0.33852 18 1PZ 0.00003 0.40544 -0.00029 -0.00044 -0.00092 19 7 C 1S 0.12187 0.00000 0.15393 0.00001 0.07283 20 1PX -0.32929 0.00000 -0.33075 -0.00001 0.40801 21 1PY 0.00000 0.00006 -0.00001 0.37311 -0.00001 22 1PZ 0.00000 0.59813 0.00000 0.00007 0.00000 23 8 H 1S 0.18069 0.32924 0.20749 0.00021 -0.12881 24 9 H 1S 0.18069 -0.32925 0.20748 -0.00019 -0.12881 11 12 13 14 15 O O O O V Eigenvalues -- -0.49676 -0.47096 -0.46551 -0.32454 0.02397 1 1 C 1S -0.07724 0.00010 0.00014 0.00014 -0.00025 2 1PX 0.19877 0.00028 -0.00015 -0.00002 0.00047 3 1PY 0.03525 0.00022 -0.00066 -0.00032 0.00010 4 1PZ 0.00042 0.47684 -0.20245 -0.47353 0.67749 5 2 C 1S 0.07725 -0.00011 0.00014 -0.00014 -0.00025 6 1PX -0.19878 -0.00027 -0.00015 0.00002 0.00047 7 1PY 0.03527 0.00022 0.00066 -0.00032 -0.00010 8 1PZ 0.00041 0.47680 0.20253 -0.47354 -0.67749 9 3 H 1S 0.08364 0.00025 -0.00035 -0.00001 -0.00003 10 4 H 1S -0.08364 -0.00025 -0.00035 0.00001 -0.00003 11 5 O 1S -0.19812 0.00022 0.00015 -0.00016 0.00004 12 1PX 0.13512 0.00021 -0.00035 -0.00010 0.00023 13 1PY 0.60013 -0.00097 -0.00059 -0.00033 0.00008 14 1PZ 0.00051 0.30031 0.67752 0.48924 0.20249 15 6 O 1S 0.19812 -0.00022 0.00016 0.00016 0.00004 16 1PX -0.13510 -0.00021 -0.00035 0.00010 0.00024 17 1PY 0.60015 -0.00098 0.00061 -0.00033 -0.00008 18 1PZ 0.00054 0.30043 -0.67747 0.48924 -0.20249 19 7 C 1S 0.00000 0.00000 -0.00011 0.00000 0.00014 20 1PX -0.00001 0.00000 -0.00044 0.00000 0.00009 21 1PY -0.23919 0.00061 0.00000 -0.00030 0.00000 22 1PZ -0.00052 -0.41917 -0.00004 -0.13196 0.00000 23 8 H 1S -0.00043 -0.30752 0.00001 -0.16642 -0.00002 24 9 H 1S 0.00044 0.30752 0.00007 0.16643 -0.00002 16 17 18 19 20 V V V V V Eigenvalues -- 0.04726 0.06926 0.09759 0.14998 0.16280 1 1 C 1S 0.10328 0.14816 -0.12698 -0.32282 -0.43156 2 1PX -0.28605 -0.29955 0.35686 0.33602 -0.20717 3 1PY 0.16585 0.09347 -0.10754 -0.05539 0.45175 4 1PZ -0.00012 0.00033 -0.00047 -0.00020 -0.00027 5 2 C 1S -0.10328 0.14816 -0.12698 0.32282 0.43156 6 1PX 0.28606 -0.29956 0.35686 -0.33602 0.20718 7 1PY 0.16584 -0.09347 0.10753 -0.05538 0.45174 8 1PZ -0.00012 -0.00033 0.00047 -0.00019 -0.00027 9 3 H 1S -0.12368 -0.01028 -0.13953 0.09899 0.21034 10 4 H 1S 0.12368 -0.01028 -0.13953 -0.09899 -0.21034 11 5 O 1S 0.19796 -0.16536 0.02591 -0.03043 0.02515 12 1PX -0.02173 -0.14894 0.40200 -0.41740 0.08912 13 1PY 0.31895 -0.41194 -0.14525 0.00732 -0.07922 14 1PZ 0.00040 -0.00013 0.00002 0.00002 0.00000 15 6 O 1S -0.19796 -0.16536 0.02592 0.03043 -0.02515 16 1PX 0.02175 -0.14892 0.40200 0.41740 -0.08912 17 1PY 0.31896 0.41194 0.14523 0.00731 -0.07922 18 1PZ 0.00041 0.00014 -0.00002 0.00002 0.00000 19 7 C 1S 0.00000 0.31557 0.26938 0.00000 0.00000 20 1PX 0.00001 0.45403 0.44965 0.00000 0.00000 21 1PY 0.66830 -0.00001 -0.00001 0.43545 -0.12381 22 1PZ -0.00051 0.00000 0.00000 -0.00082 0.00062 23 8 H 1S 0.00013 -0.08595 0.06893 0.00060 -0.00048 24 9 H 1S -0.00013 -0.08595 0.06893 -0.00060 0.00049 21 22 23 24 V V V V Eigenvalues -- 0.17400 0.18077 0.19876 0.20037 1 1 C 1S -0.00065 0.00010 -0.06134 -0.31070 2 1PX -0.06062 0.00060 -0.30234 -0.16550 3 1PY 0.00464 -0.00021 -0.40443 -0.30258 4 1PZ 0.00010 0.00879 0.00020 0.00003 5 2 C 1S -0.00065 -0.00010 0.06125 -0.31072 6 1PX -0.06063 -0.00060 0.30228 -0.16558 7 1PY -0.00464 -0.00021 -0.40435 0.30271 8 1PZ -0.00010 0.00879 0.00020 -0.00003 9 3 H 1S 0.04311 -0.00035 0.48391 0.51930 10 4 H 1S 0.04311 0.00035 -0.48376 0.51944 11 5 O 1S -0.03116 0.00002 0.02856 -0.00191 12 1PX -0.07032 -0.00052 0.00140 0.08977 13 1PY -0.00985 0.00018 0.06907 -0.05195 14 1PZ 0.00006 -0.07766 -0.00002 0.00003 15 6 O 1S -0.03116 -0.00002 -0.02856 -0.00190 16 1PX -0.07032 0.00052 -0.00137 0.08977 17 1PY 0.00986 0.00018 0.06908 0.05193 18 1PZ -0.00006 -0.07766 -0.00002 -0.00003 19 7 C 1S -0.50738 0.00000 0.00001 0.07304 20 1PX 0.38829 0.00000 0.00001 0.03517 21 1PY 0.00000 0.00104 0.05717 -0.00001 22 1PZ 0.00000 0.67016 0.00030 0.00000 23 8 H 1S 0.53323 -0.51897 -0.00025 -0.02585 24 9 H 1S 0.53323 0.51897 0.00024 -0.02585 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12101 2 1PX 0.13661 0.84557 3 1PY 0.02725 0.10789 0.97981 4 1PZ -0.00018 -0.00002 0.00015 1.08185 5 2 C 1S 0.34053 0.01628 -0.51340 0.00045 1.12101 6 1PX 0.01629 0.16177 -0.04168 -0.00014 0.13661 7 1PY 0.51340 0.04166 -0.57253 0.00072 -0.02726 8 1PZ -0.00045 0.00014 0.00072 0.91784 0.00018 9 3 H 1S 0.62073 0.51303 0.53914 -0.00018 -0.03990 10 4 H 1S -0.03990 0.02820 0.03262 -0.00005 0.62073 11 5 O 1S 0.01903 0.03942 -0.03303 0.00013 0.08969 12 1PX 0.01401 -0.04911 0.05086 0.00006 0.38983 13 1PY -0.06817 0.02497 0.03688 0.00004 0.17395 14 1PZ 0.00011 0.00003 -0.00018 -0.27300 0.00022 15 6 O 1S 0.08969 -0.28337 0.10428 0.00005 0.01903 16 1PX 0.38982 -0.66078 0.28772 0.00028 0.01401 17 1PY -0.17396 0.34805 0.00803 -0.00003 0.06818 18 1PZ -0.00022 0.00057 -0.00019 0.27574 -0.00011 19 7 C 1S 0.01963 -0.04053 0.04786 -0.00006 0.01963 20 1PX 0.00201 0.00982 0.02952 -0.00007 0.00201 21 1PY 0.04325 0.07296 -0.01533 0.00022 -0.04325 22 1PZ 0.00002 -0.00010 0.00004 -0.01178 -0.00002 23 8 H 1S 0.02761 -0.04465 0.01035 0.00917 0.02758 24 9 H 1S 0.02758 -0.04453 0.01025 -0.00908 0.02761 6 7 8 9 10 6 1PX 0.84557 7 1PY -0.10789 0.97981 8 1PZ 0.00002 0.00015 1.08185 9 3 H 1S 0.02820 -0.03262 0.00005 0.81077 10 4 H 1S 0.51301 -0.53916 0.00018 0.02451 0.81077 11 5 O 1S -0.28337 -0.10427 -0.00005 0.02527 -0.00828 12 1PX -0.66079 -0.28770 -0.00028 0.06036 -0.01649 13 1PY -0.34803 0.00804 -0.00003 0.04974 -0.03813 14 1PZ -0.00057 -0.00019 0.27573 0.00004 -0.00008 15 6 O 1S 0.03942 0.03303 -0.00013 -0.00828 0.02527 16 1PX -0.04911 -0.05086 -0.00006 -0.01649 0.06036 17 1PY -0.02497 0.03688 0.00004 0.03813 -0.04974 18 1PZ -0.00003 -0.00018 -0.27301 0.00008 -0.00004 19 7 C 1S -0.04054 -0.04785 0.00006 0.04954 0.04954 20 1PX 0.00982 -0.02952 0.00007 0.06480 0.06480 21 1PY -0.07296 -0.01533 0.00023 0.07587 -0.07587 22 1PZ 0.00010 0.00004 -0.01178 -0.00005 0.00005 23 8 H 1S -0.04453 -0.01025 0.00908 -0.00167 -0.00165 24 9 H 1S -0.04465 -0.01035 -0.00917 -0.00165 -0.00167 11 12 13 14 15 11 5 O 1S 1.85890 12 1PX -0.09549 1.24115 13 1PY -0.25532 0.03592 1.38716 14 1PZ -0.00021 -0.00020 -0.00036 1.90594 15 6 O 1S 0.02514 -0.05277 -0.00373 0.00010 1.85890 16 1PX -0.05277 -0.02830 -0.03189 -0.00010 -0.09549 17 1PY 0.00373 0.03189 0.16150 -0.00009 0.25532 18 1PZ -0.00010 0.00011 -0.00009 0.06994 0.00021 19 7 C 1S 0.05907 -0.20705 0.33583 0.00007 0.05907 20 1PX 0.15118 -0.17797 0.51598 0.00002 0.15118 21 1PY -0.23512 0.41448 -0.46021 -0.00039 0.23512 22 1PZ 0.00007 -0.00012 0.00015 0.10408 -0.00007 23 8 H 1S 0.00118 -0.00133 -0.04291 -0.08068 0.00108 24 9 H 1S 0.00108 -0.00144 -0.04302 0.08052 0.00118 16 17 18 19 20 16 1PX 1.24115 17 1PY -0.03591 1.38716 18 1PZ 0.00020 -0.00036 1.90593 19 7 C 1S -0.20706 -0.33583 -0.00007 1.13017 20 1PX -0.17800 -0.51599 -0.00002 -0.13993 0.87934 21 1PY -0.41449 -0.46019 -0.00040 0.00000 0.00000 22 1PZ 0.00012 0.00015 0.10408 0.00000 0.00000 23 8 H 1S -0.00144 0.04302 -0.08052 0.56198 -0.39622 24 9 H 1S -0.00133 0.04291 0.08068 0.56198 -0.39621 21 22 23 24 21 1PY 0.69032 22 1PZ 0.00012 1.10176 23 8 H 1S 0.00030 0.69559 0.86706 24 9 H 1S -0.00029 -0.69560 -0.05561 0.86706 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12101 2 1PX 0.00000 0.84557 3 1PY 0.00000 0.00000 0.97981 4 1PZ 0.00000 0.00000 0.00000 1.08185 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12101 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.84557 7 1PY 0.00000 0.97981 8 1PZ 0.00000 0.00000 1.08185 9 3 H 1S 0.00000 0.00000 0.00000 0.81077 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.81077 11 5 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 O 1S 1.85890 12 1PX 0.00000 1.24115 13 1PY 0.00000 0.00000 1.38716 14 1PZ 0.00000 0.00000 0.00000 1.90594 15 6 O 1S 0.00000 0.00000 0.00000 0.00000 1.85890 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PX 1.24115 17 1PY 0.00000 1.38716 18 1PZ 0.00000 0.00000 1.90593 19 7 C 1S 0.00000 0.00000 0.00000 1.13017 20 1PX 0.00000 0.00000 0.00000 0.00000 0.87934 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 21 1PY 0.69032 22 1PZ 0.00000 1.10176 23 8 H 1S 0.00000 0.00000 0.86706 24 9 H 1S 0.00000 0.00000 0.00000 0.86706 Gross orbital populations: 1 1 1 C 1S 1.12101 2 1PX 0.84557 3 1PY 0.97981 4 1PZ 1.08185 5 2 C 1S 1.12101 6 1PX 0.84557 7 1PY 0.97981 8 1PZ 1.08185 9 3 H 1S 0.81077 10 4 H 1S 0.81077 11 5 O 1S 1.85890 12 1PX 1.24115 13 1PY 1.38716 14 1PZ 1.90594 15 6 O 1S 1.85890 16 1PX 1.24115 17 1PY 1.38716 18 1PZ 1.90593 19 7 C 1S 1.13017 20 1PX 0.87934 21 1PY 0.69032 22 1PZ 1.10176 23 8 H 1S 0.86706 24 9 H 1S 0.86706 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.028236 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.028237 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.810768 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.810768 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.393139 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.393138 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 7 C 3.801591 0.000000 0.000000 8 H 0.000000 0.867061 0.000000 9 H 0.000000 0.000000 0.867061 Mulliken charges: 1 1 C -0.028236 2 C -0.028237 3 H 0.189232 4 H 0.189232 5 O -0.393139 6 O -0.393138 7 C 0.198409 8 H 0.132939 9 H 0.132939 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.160996 2 C 0.160995 5 O -0.393139 6 O -0.393138 7 C 0.464287 APT charges: 1 1 C 0.081285 2 C 0.081281 3 H 0.236830 4 H 0.236830 5 O -0.592641 6 O -0.592642 7 C 0.360865 8 H 0.094098 9 H 0.094097 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.318116 2 C 0.318112 5 O -0.592641 6 O -0.592642 7 C 0.549060 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3941 Y= 0.0000 Z= 0.0000 Tot= 0.3941 N-N= 1.171094092457D+02 E-N=-1.997987104581D+02 KE=-1.523908824909D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.184466 -0.968221 2 O -1.074500 -0.819523 3 O -0.982051 -0.883952 4 O -0.888794 -0.756653 5 O -0.816845 -0.678156 6 O -0.662754 -0.555674 7 O -0.635950 -0.525385 8 O -0.585071 -0.417065 9 O -0.580509 -0.466850 10 O -0.509833 -0.395549 11 O -0.496758 -0.285061 12 O -0.470962 -0.400931 13 O -0.465512 -0.252295 14 O -0.324535 -0.214228 15 V 0.023965 -0.208747 16 V 0.047263 -0.141153 17 V 0.069260 -0.101630 18 V 0.097589 -0.085436 19 V 0.149977 -0.060844 20 V 0.162796 -0.154112 21 V 0.174003 -0.233429 22 V 0.180771 -0.205749 23 V 0.198762 -0.178817 24 V 0.200374 -0.206325 Total kinetic energy from orbitals=-1.523908824909D+01 Exact polarizability: 32.796 0.000 47.224 0.000 -0.011 11.149 Approx polarizability: 25.485 0.000 38.715 0.000 -0.006 6.707 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 --- -16.3661 -10.2947 -6.2910 0.0009 0.0207 0.0345 Low frequencies --- 214.2039 404.6245 695.3803 Diagonal vibrational polarizability: 4.3682166 5.1803411 21.7476538 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 -- 214.2036 404.6242 695.3803 Red. masses -- 2.8338 2.9001 6.8762 Frc consts -- 0.0766 0.2798 1.9590 IR Inten -- 31.2265 0.0000 0.7575 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.11 0.00 0.00 0.24 0.20 -0.02 0.00 2 6 0.00 0.00 0.11 0.00 0.00 -0.24 0.20 0.02 0.00 3 1 0.00 0.00 0.21 0.00 0.00 0.65 -0.20 0.34 0.00 4 1 0.00 0.00 0.21 0.00 0.00 -0.65 -0.20 -0.34 0.00 5 8 0.00 0.00 -0.20 0.00 0.00 0.15 -0.01 0.37 0.00 6 8 0.00 0.00 -0.20 0.00 0.00 -0.15 -0.01 -0.37 0.00 7 6 0.00 0.00 0.20 0.00 0.00 0.00 -0.28 0.00 0.00 8 1 0.42 0.00 0.46 0.00 0.06 0.00 -0.36 0.00 -0.03 9 1 -0.42 0.00 0.46 0.00 -0.06 0.00 -0.36 0.00 0.03 4 5 6 A A A Frequencies -- 793.4404 798.0652 826.0286 Red. masses -- 1.5050 8.3735 1.1868 Frc consts -- 0.5582 3.1422 0.4771 IR Inten -- 0.0000 5.3875 81.2443 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.15 0.28 0.33 0.00 0.00 0.00 0.09 2 6 0.00 0.00 0.15 -0.28 0.33 0.00 0.00 0.00 0.09 3 1 0.00 0.00 0.69 0.31 0.30 0.00 0.00 0.00 -0.70 4 1 0.00 0.00 -0.69 -0.31 0.30 0.00 0.00 0.00 -0.70 5 8 0.00 0.00 -0.01 -0.23 -0.17 0.00 0.00 0.00 -0.02 6 8 0.00 0.00 0.01 0.23 -0.17 0.00 0.00 0.00 -0.02 7 6 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 0.00 -0.01 8 1 0.00 0.01 0.00 0.00 0.10 0.00 0.01 0.00 -0.01 9 1 0.00 -0.01 0.00 0.00 0.10 0.00 -0.01 0.00 -0.01 7 8 9 A A A Frequencies -- 977.4521 987.4496 1022.8573 Red. masses -- 2.3277 1.4905 1.0389 Frc consts -- 1.3103 0.8563 0.6404 IR Inten -- 78.2692 2.9029 0.0042 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 2 6 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 3 1 0.41 -0.38 0.00 0.00 0.00 0.01 0.00 0.00 0.00 4 1 -0.41 -0.38 0.00 0.00 0.00 0.01 0.00 0.00 0.00 5 8 0.01 0.15 0.00 0.00 0.00 0.05 0.00 0.00 -0.03 6 8 -0.01 0.15 0.00 0.00 0.00 0.05 0.00 0.00 0.03 7 6 0.00 -0.24 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 8 1 0.01 -0.36 0.00 0.64 0.00 0.27 0.00 0.71 0.00 9 1 -0.01 -0.36 0.00 -0.64 0.00 0.27 0.00 -0.71 0.00 10 11 12 A A A Frequencies -- 1046.0734 1048.0970 1121.8062 Red. masses -- 2.1352 6.1448 2.4178 Frc consts -- 1.3766 3.9770 1.7927 IR Inten -- 27.2476 58.5708 1.8121 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.00 0.34 0.00 0.00 -0.15 -0.01 0.00 2 6 0.03 0.02 0.00 -0.34 0.00 0.00 -0.15 0.01 0.00 3 1 0.46 -0.43 0.00 0.38 -0.14 0.00 0.37 -0.53 0.00 4 1 0.46 0.43 0.00 -0.37 -0.14 0.00 0.37 0.53 0.00 5 8 0.07 -0.07 0.00 0.24 -0.06 0.00 0.04 0.15 0.00 6 8 0.07 0.07 0.00 -0.24 -0.06 0.00 0.04 -0.15 0.00 7 6 -0.28 0.00 0.00 0.00 0.26 0.00 0.12 0.00 0.00 8 1 -0.24 -0.01 -0.02 0.00 -0.36 0.00 0.14 0.00 0.04 9 1 -0.24 0.01 0.02 0.00 -0.36 0.00 0.14 0.00 -0.04 13 14 15 A A A Frequencies -- 1181.9215 1197.8689 1284.1684 Red. masses -- 3.3250 1.2750 1.1306 Frc consts -- 2.7367 1.0779 1.0985 IR Inten -- 145.8096 2.5986 3.4788 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.00 0.00 -0.07 0.05 0.00 -0.03 0.00 0.00 2 6 0.18 0.00 0.00 0.07 0.05 0.00 -0.03 0.00 0.00 3 1 0.51 -0.35 0.00 0.40 -0.39 0.00 -0.04 0.02 0.00 4 1 0.51 0.35 0.00 -0.40 -0.39 0.00 -0.04 -0.02 0.00 5 8 -0.21 0.00 0.00 0.04 -0.05 0.00 0.03 0.00 0.00 6 8 -0.21 0.00 0.00 -0.04 -0.05 0.00 0.03 0.00 0.00 7 6 0.15 0.00 0.00 0.00 0.01 0.00 0.09 0.00 0.00 8 1 -0.11 0.00 -0.12 0.00 0.42 0.00 -0.57 0.00 -0.41 9 1 -0.11 0.00 0.12 0.00 0.42 0.00 -0.57 0.00 0.41 16 17 18 A A A Frequencies -- 1307.1385 1697.7388 2660.5162 Red. masses -- 1.6798 7.5956 1.0966 Frc consts -- 1.6911 12.8990 4.5731 IR Inten -- 27.6110 18.6384 39.1229 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.06 0.00 -0.02 0.55 0.00 0.00 0.00 0.00 2 6 -0.09 -0.06 0.00 -0.02 -0.55 0.00 0.00 0.00 0.00 3 1 -0.19 0.19 0.00 0.38 0.24 0.00 0.00 0.00 0.00 4 1 0.19 0.19 0.00 0.38 -0.24 0.00 0.00 0.00 0.00 5 8 0.06 0.05 0.00 0.01 0.02 0.00 0.00 0.00 0.00 6 8 -0.06 0.05 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 7 6 0.00 -0.15 0.00 -0.03 0.00 0.00 0.00 0.00 0.09 8 1 0.00 0.63 0.00 -0.02 0.00 0.02 0.40 0.00 -0.58 9 1 0.00 0.63 0.00 -0.02 0.00 -0.02 -0.40 0.00 -0.58 19 20 21 A A A Frequencies -- 2697.9009 2770.6965 2784.4572 Red. masses -- 1.0397 1.0757 1.0952 Frc consts -- 4.4588 4.8655 5.0032 IR Inten -- 32.8611 236.5471 131.3406 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.04 0.00 -0.04 -0.05 0.00 2 6 0.00 0.00 0.00 0.03 -0.04 0.00 -0.04 0.05 0.00 3 1 -0.02 -0.02 0.00 0.49 0.51 0.00 0.49 0.51 0.00 4 1 -0.02 0.02 0.00 -0.49 0.51 0.00 0.49 -0.51 0.00 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.37 0.00 0.60 0.00 0.00 0.00 -0.01 0.00 0.02 9 1 -0.37 0.00 -0.60 0.00 0.00 0.00 -0.01 0.00 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 72.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 207.71678 215.68554 410.86505 X 0.00004 1.00000 0.00000 Y 1.00000 -0.00004 -0.00001 Z 0.00001 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.41698 0.40157 0.21081 Rotational constants (GHZ): 8.68847 8.36746 4.39254 Zero-point vibrational energy 164593.5 (Joules/Mol) 39.33879 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 308.19 582.16 1000.50 1141.58 1148.24 (Kelvin) 1188.47 1406.33 1420.72 1471.66 1505.06 1507.98 1614.03 1700.52 1723.46 1847.63 1880.68 2442.66 3827.88 3881.67 3986.41 4006.21 Zero-point correction= 0.062690 (Hartree/Particle) Thermal correction to Energy= 0.066968 Thermal correction to Enthalpy= 0.067913 Thermal correction to Gibbs Free Energy= 0.035754 Sum of electronic and zero-point Energies= -0.025340 Sum of electronic and thermal Energies= -0.021062 Sum of electronic and thermal Enthalpies= -0.020118 Sum of electronic and thermal Free Energies= -0.052276 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 42.023 14.832 67.683 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.424 Vibrational 40.246 8.871 4.519 Vibration 1 0.644 1.819 2.008 Vibration 2 0.770 1.460 0.946 Q Log10(Q) Ln(Q) Total Bot 0.358220D-16 -16.445850 -37.867970 Total V=0 0.245273D+13 12.389649 28.528222 Vib (Bot) 0.307017D-28 -28.512838 -65.653235 Vib (Bot) 1 0.925656D+00 -0.033551 -0.077253 Vib (Bot) 2 0.439003D+00 -0.357533 -0.823250 Vib (V=0) 0.210214D+01 0.322662 0.742957 Vib (V=0) 1 0.155206D+01 0.190910 0.439586 Vib (V=0) 2 0.116537D+01 0.066466 0.153042 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.485671D+05 4.686342 10.790702 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000408573 0.000218607 -0.000025654 2 6 0.000220555 -0.000405664 0.000025402 3 1 -0.000062101 -0.000011660 -0.000001723 4 1 -0.000045175 0.000043701 0.000001904 5 8 -0.000150499 0.000200181 -0.000062477 6 8 -0.000237768 -0.000084131 0.000062825 7 6 0.000105546 -0.000031958 -0.000000321 8 1 -0.000099676 0.000101771 -0.000100258 9 1 -0.000139454 -0.000030847 0.000100301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000408573 RMS 0.000154480 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000294616 RMS 0.000090707 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 --- 0.00542 0.00920 0.02381 0.02709 0.05656 Eigenvalues --- 0.07583 0.07807 0.08291 0.08827 0.09281 Eigenvalues --- 0.18570 0.23990 0.25121 0.25621 0.27012 Eigenvalues --- 0.27884 0.30416 0.33135 0.34864 0.43366 Eigenvalues --- 0.68933 Angle between quadratic step and forces= 51.23 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00056106 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54317 -0.00018 0.00000 -0.00051 -0.00051 2.54266 R2 2.01899 -0.00002 0.00000 -0.00007 -0.00007 2.01892 R3 2.65017 0.00029 0.00000 0.00094 0.00094 2.65111 R4 2.01899 -0.00002 0.00000 -0.00007 -0.00007 2.01892 R5 2.65017 0.00029 0.00000 0.00094 0.00094 2.65111 R6 2.75665 0.00007 0.00000 -0.00010 -0.00010 2.75655 R7 2.75666 0.00006 0.00000 -0.00011 -0.00011 2.75655 R8 2.07338 0.00016 0.00000 0.00060 0.00060 2.07398 R9 2.07338 0.00016 0.00000 0.00060 0.00060 2.07398 A1 2.38433 0.00006 0.00000 0.00108 0.00108 2.38541 A2 1.93060 0.00000 0.00000 -0.00007 -0.00007 1.93053 A3 1.96825 -0.00006 0.00000 -0.00101 -0.00101 1.96725 A4 2.38434 0.00006 0.00000 0.00108 0.00108 2.38541 A5 1.93060 0.00000 0.00000 -0.00007 -0.00007 1.93053 A6 1.96825 -0.00006 0.00000 -0.00100 -0.00100 1.96725 A7 1.85488 0.00003 0.00000 0.00008 0.00008 1.85496 A8 1.85488 0.00003 0.00000 0.00008 0.00008 1.85496 A9 1.85382 -0.00006 0.00000 -0.00002 -0.00002 1.85380 A10 1.89266 -0.00002 0.00000 -0.00043 -0.00043 1.89223 A11 1.89132 0.00007 0.00000 0.00091 0.00091 1.89223 A12 1.89132 0.00007 0.00000 0.00090 0.00090 1.89223 A13 1.89266 -0.00002 0.00000 -0.00043 -0.00043 1.89223 A14 2.03406 -0.00005 0.00000 -0.00086 -0.00086 2.03320 D1 -0.00048 0.00001 0.00000 0.00048 0.00048 0.00000 D2 -3.14117 0.00000 0.00000 -0.00042 -0.00042 3.14159 D3 -3.14116 0.00000 0.00000 -0.00043 -0.00043 3.14159 D4 0.00133 -0.00002 0.00000 -0.00133 -0.00133 0.00000 D5 -0.00105 0.00001 0.00000 0.00105 0.00105 0.00000 D6 3.14122 0.00000 0.00000 0.00037 0.00037 -3.14159 D7 -0.00103 0.00001 0.00000 0.00103 0.00103 0.00000 D8 3.14123 0.00000 0.00000 0.00036 0.00036 -3.14159 D9 0.00037 0.00000 0.00000 -0.00037 -0.00037 0.00000 D10 -2.02922 -0.00005 0.00000 -0.00119 -0.00119 -2.03041 D11 2.03085 -0.00002 0.00000 -0.00044 -0.00044 2.03041 D12 0.00038 -0.00001 0.00000 -0.00038 -0.00038 0.00000 D13 2.03087 -0.00002 0.00000 -0.00045 -0.00045 2.03041 D14 -2.02920 -0.00005 0.00000 -0.00121 -0.00121 -2.03041 Item Value Threshold Converged? Maximum Force 0.000295 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.001242 0.001800 YES RMS Displacement 0.000561 0.001200 YES Predicted change in Energy=-7.383997D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3458 -DE/DX = -0.0002 ! ! R2 R(1,3) 1.0684 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4024 -DE/DX = 0.0003 ! ! R4 R(2,4) 1.0684 -DE/DX = 0.0 ! ! R5 R(2,5) 1.4024 -DE/DX = 0.0003 ! ! R6 R(5,7) 1.4588 -DE/DX = 0.0001 ! ! R7 R(6,7) 1.4588 -DE/DX = 0.0001 ! ! R8 R(7,8) 1.0972 -DE/DX = 0.0002 ! ! R9 R(7,9) 1.0972 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 136.6121 -DE/DX = 0.0001 ! ! A2 A(2,1,6) 110.6152 -DE/DX = 0.0 ! ! A3 A(3,1,6) 112.7727 -DE/DX = -0.0001 ! ! A4 A(1,2,4) 136.6124 -DE/DX = 0.0001 ! ! A5 A(1,2,5) 110.6152 -DE/DX = 0.0 ! ! A6 A(4,2,5) 112.7724 -DE/DX = -0.0001 ! ! A7 A(2,5,7) 106.2767 -DE/DX = 0.0 ! ! A8 A(1,6,7) 106.2768 -DE/DX = 0.0 ! ! A9 A(5,7,6) 106.216 -DE/DX = -0.0001 ! ! A10 A(5,7,8) 108.4413 -DE/DX = 0.0 ! ! A11 A(5,7,9) 108.3647 -DE/DX = 0.0001 ! ! A12 A(6,7,8) 108.3648 -DE/DX = 0.0001 ! ! A13 A(6,7,9) 108.4414 -DE/DX = 0.0 ! ! A14 A(8,7,9) 116.5428 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.0276 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 180.0241 -DE/DX = 0.0 ! ! D3 D(6,1,2,4) 180.0246 -DE/DX = 0.0 ! ! D4 D(6,1,2,5) 0.0763 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -0.06 -DE/DX = 0.0 ! ! D6 D(3,1,6,7) -180.0211 -DE/DX = 0.0 ! ! D7 D(1,2,5,7) -0.0593 -DE/DX = 0.0 ! ! D8 D(4,2,5,7) -180.0208 -DE/DX = 0.0 ! ! D9 D(2,5,7,6) 0.0209 -DE/DX = 0.0 ! ! D10 D(2,5,7,8) -116.2657 -DE/DX = 0.0 ! ! D11 D(2,5,7,9) 116.359 -DE/DX = 0.0 ! ! D12 D(1,6,7,5) 0.022 -DE/DX = 0.0 ! ! D13 D(1,6,7,8) 116.3601 -DE/DX = 0.0 ! ! D14 D(1,6,7,9) -116.2645 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-286|Freq|RPM6|ZDO|C3H4O2|EM2815|07-Mar-2018 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Tit le Card Required||0,1|C,1.1194571838,0.5570211628,-0.0834323569|C,1.50 16446876,1.836560351,0.0834728046|H,1.6021862462,-0.3912227431,-0.1798 106932|H,2.425350484,2.3646938498,0.180031272|O,0.3841416169,2.6816095 518,0.1454114711|O,-0.278432629,0.4633415926,-0.1457049614|C,-0.786216 158,1.8231127956,-0.0002495484|H,-1.3059020884,2.0989611419,-0.9263441 984|H,-1.372264593,1.8775570875,0.9257091407||Version=EM64W-G09RevD.01 |State=1-A|HF=-0.0880306|RMSD=7.093e-010|RMSF=1.545e-004|ZeroPoint=0.0 626904|Thermal=0.0669684|Dipole=0.1485633,-0.0443802,0.0000249|DipoleD eriv=0.6805202,0.5770025,0.098283,0.3174957,-0.3119212,-0.0109488,0.06 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WEIGHS 1/3 POUND PER FOOT. ON ONE END HANGS A MONKEY HOLDING A BANANA, AND ON THE OTHER END A WEIGHT EQUAL TO THE WEIGHT OF THE MONKEY. THE BANANA WEIGHS TWO OUNCES PER INCH. THE ROPE IS AS LONG AS THE AGE OF THE MONKEY, AND THE WEIGHT OF THE MONKEY (IN OUNCES) IS AS MUCH AS THE AGE OF THE MONKEY'S MOTHER. THE COMBINED AGES OF MONKEY AND MOTHER ARE THIRTY YEARS. HALF THE WEIGHT OF THE MONKEY, PLUS THE WEIGHT OF THE BANANA, IS ONE FOURTH AS MUCH AS THE WEIGHT OF THE WEIGHT AND THE ROPE. THE MONKEY'S MOTHER IS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS 3 TIMES AS OLD AS ITS MOTHER WAS WHEN SHE WAS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS AS OLD AS ITS MOTHER WILL BE WHEN SHE IS 4 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS TWICE AS OLD AS ITS MOTHER WAS WHEN SHE WAS ONE THIRD AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS ONE FOURTH WAS OLD AS IT IS NOW. HOW LONG IS THE BANANA? 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 Wed Mar 07 14:34:54 2018.