Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1976. 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 25-Jan-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\cf1014\Desktop\Charlie Farnham Transition Structures L ab\Excercise 2 Reaction of cyclohexadiene and 13dioxole\final dioxole pm6 cf1014 .chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity gfprint integral=grid=ultrafi ne pop=full ---------------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=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 O -0.30759 1.16662 0.00015 C -1.18327 0. -0.00016 H -1.76133 0.0001 0.93277 H -1.76055 0.00002 -0.93362 O -0.30762 -1.1666 0.0002 C 1.00557 0.67269 -0.00011 H 1.73843 1.4501 0.00021 C 1.00547 -0.67277 -0.00005 H 1.73858 -1.44992 -0.00025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4587 estimate D2E/DX2 ! ! R2 R(1,6) 1.403 estimate D2E/DX2 ! ! R3 R(2,3) 1.0975 estimate D2E/DX2 ! ! R4 R(2,4) 1.0975 estimate D2E/DX2 ! ! R5 R(2,5) 1.4587 estimate D2E/DX2 ! ! R6 R(5,8) 1.4029 estimate D2E/DX2 ! ! R7 R(6,7) 1.0684 estimate D2E/DX2 ! ! R8 R(6,8) 1.3455 estimate D2E/DX2 ! ! R9 R(8,9) 1.0684 estimate D2E/DX2 ! ! A1 A(2,1,6) 106.2786 estimate D2E/DX2 ! ! A2 A(1,2,3) 108.4172 estimate D2E/DX2 ! ! A3 A(1,2,4) 108.416 estimate D2E/DX2 ! ! A4 A(1,2,5) 106.2159 estimate D2E/DX2 ! ! A5 A(3,2,4) 116.4828 estimate D2E/DX2 ! ! A6 A(3,2,5) 108.4242 estimate D2E/DX2 ! ! A7 A(4,2,5) 108.4195 estimate D2E/DX2 ! ! A8 A(2,5,8) 106.2816 estimate D2E/DX2 ! ! A9 A(1,6,7) 112.6967 estimate D2E/DX2 ! ! A10 A(1,6,8) 110.6092 estimate D2E/DX2 ! ! A11 A(7,6,8) 136.694 estimate D2E/DX2 ! ! A12 A(5,8,6) 110.6146 estimate D2E/DX2 ! ! A13 A(5,8,9) 112.7192 estimate D2E/DX2 ! ! A14 A(6,8,9) 136.6662 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 116.3769 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -116.3046 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 0.0331 estimate D2E/DX2 ! ! D4 D(2,1,6,7) -179.9925 estimate D2E/DX2 ! ! D5 D(2,1,6,8) -0.0229 estimate D2E/DX2 ! ! D6 D(1,2,5,8) -0.0316 estimate D2E/DX2 ! ! D7 D(3,2,5,8) -116.3706 estimate D2E/DX2 ! ! D8 D(4,2,5,8) 116.3037 estimate D2E/DX2 ! ! D9 D(2,5,8,6) 0.0187 estimate D2E/DX2 ! ! D10 D(2,5,8,9) -179.9751 estimate D2E/DX2 ! ! D11 D(1,6,8,5) 0.0027 estimate D2E/DX2 ! ! D12 D(1,6,8,9) 179.9944 estimate D2E/DX2 ! ! D13 D(7,6,8,5) 179.9618 estimate D2E/DX2 ! ! D14 D(7,6,8,9) -0.0465 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 8 0 -0.307594 1.166622 0.000151 2 6 0 -1.183269 -0.000004 -0.000159 3 1 0 -1.761329 0.000097 0.932765 4 1 0 -1.760551 0.000016 -0.933622 5 8 0 -0.307621 -1.166595 0.000202 6 6 0 1.005567 0.672685 -0.000114 7 1 0 1.738425 1.450098 0.000210 8 6 0 1.005468 -0.672765 -0.000049 9 1 0 1.738583 -1.449924 -0.000245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.458706 0.000000 3 H 2.084201 1.097497 0.000000 4 H 2.084223 1.097546 1.866387 0.000000 5 O 2.333217 1.458662 2.084253 2.084230 0.000000 6 C 1.402985 2.289872 2.996390 2.995885 2.259959 7 H 2.065563 3.261762 3.901338 3.900976 3.321654 8 C 2.259973 2.289798 2.996340 2.995839 1.402879 9 H 3.321619 3.261823 3.901596 3.900956 2.065727 6 7 8 9 6 C 0.000000 7 H 1.068388 0.000000 8 C 1.345450 2.245835 0.000000 9 H 2.245614 2.900022 1.068379 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 8 0 0.307592 1.166623 -0.000151 2 6 0 1.183269 -0.000002 0.000159 3 1 0 1.761329 0.000100 -0.932765 4 1 0 1.760551 0.000019 0.933622 5 8 0 0.307623 -1.166594 -0.000202 6 6 0 -1.005568 0.672683 0.000114 7 1 0 -1.738428 1.450095 -0.000210 8 6 0 -1.005467 -0.672767 0.000049 9 1 0 -1.738580 -1.449927 0.000245 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6847158 8.3682988 4.3918048 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom O1 Shell 1 SP 6 bf 1 - 4 0.581264586344 2.204597193594 -0.000285348646 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 C2 Shell 2 SP 6 bf 5 - 8 2.236054550462 -0.000003418938 0.000300466455 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 3.328429638487 0.000189441596 -1.762670396341 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 3.326959431836 0.000036371090 1.764289891637 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 0.581323674241 -2.204543944899 -0.000381724679 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 C6 Shell 6 SP 6 bf 15 - 18 -1.900248364633 1.271186997459 0.000215428779 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 19 - 19 -3.285151966229 2.740282126312 -0.000396842488 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 20 - 23 -1.900056630894 -1.271345027686 0.000092596581 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 24 - 24 -3.285440518377 -2.739965233568 0.000462982903 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 117.1036024319 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) = -0.880313371944E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9942 ********************************************************************** 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 -- -1.18424 -1.07430 -0.98206 -0.88867 -0.81684 Alpha occ. eigenvalues -- -0.66273 -0.63578 -0.58503 -0.58047 -0.50999 Alpha occ. eigenvalues -- -0.49666 -0.47087 -0.46539 -0.32463 Alpha virt. eigenvalues -- 0.02395 0.04730 0.06922 0.09753 0.14994 Alpha virt. eigenvalues -- 0.16279 0.17399 0.18071 0.19874 0.20036 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18424 -1.07430 -0.98206 -0.88867 -0.81684 1 1 O 1S 0.48019 0.62737 -0.15202 -0.36159 0.13933 2 1PX -0.07052 -0.06797 -0.26698 0.16033 0.40039 3 1PY -0.21669 -0.09031 0.05774 -0.17370 -0.06485 4 1PZ 0.00006 0.00005 -0.00001 0.00005 0.00001 5 2 C 1S 0.32602 0.00011 -0.42038 0.48811 0.00004 6 1PX -0.19675 -0.00004 -0.02622 0.12657 0.00003 7 1PY -0.00006 0.24421 0.00002 -0.00003 0.29843 8 1PZ -0.00004 0.00000 0.00004 0.00005 0.00001 9 3 H 1S 0.09981 0.00005 -0.19037 0.25365 0.00004 10 4 H 1S 0.09983 0.00004 -0.19032 0.25364 0.00003 11 5 O 1S 0.48051 -0.62716 -0.15203 -0.36148 -0.13932 12 1PX -0.07058 0.06797 -0.26706 0.16037 -0.40037 13 1PY 0.21675 -0.09017 -0.05776 0.17374 -0.06487 14 1PZ 0.00007 -0.00006 -0.00001 0.00006 0.00001 15 6 C 1S 0.30233 0.15645 0.46784 0.20694 -0.35754 16 1PX 0.18261 0.14622 -0.06719 -0.16007 0.01304 17 1PY -0.07675 0.11875 -0.13146 -0.21936 -0.26198 18 1PZ -0.00003 -0.00003 -0.00003 0.00004 0.00006 19 7 H 1S 0.06461 0.06347 0.19135 0.07315 -0.27379 20 8 C 1S 0.30243 -0.15626 0.46789 0.20695 0.35746 21 1PX 0.18270 -0.14619 -0.06723 -0.16012 -0.01303 22 1PY 0.07671 0.11882 0.13142 0.21935 -0.26198 23 1PZ -0.00002 0.00002 0.00000 0.00007 0.00001 24 9 H 1S 0.06463 -0.06340 0.19141 0.07322 0.27372 6 7 8 9 10 O O O O O Eigenvalues -- -0.66273 -0.63578 -0.58503 -0.58047 -0.50999 1 1 O 1S -0.18846 -0.00008 0.17754 -0.07907 0.13995 2 1PX -0.04353 -0.00036 0.44424 0.36885 0.00731 3 1PY -0.33245 0.00015 0.02758 -0.12107 0.33847 4 1PZ 0.00012 0.40549 0.00024 0.00020 0.00009 5 2 C 1S -0.12183 0.00012 -0.15394 -0.00086 -0.07271 6 1PX -0.32927 0.00008 -0.33043 -0.00190 0.40824 7 1PY 0.00000 -0.00008 -0.00213 0.37329 0.00005 8 1PZ 0.00007 0.59808 0.00025 0.00017 0.00011 9 3 H 1S -0.18082 -0.32895 -0.20767 -0.00127 0.12909 10 4 H 1S -0.18058 0.32931 -0.20721 -0.00108 0.12900 11 5 O 1S -0.18850 -0.00010 0.17666 0.08104 0.14003 12 1PX -0.04357 -0.00020 0.44841 -0.36369 0.00737 13 1PY 0.33252 -0.00014 -0.02622 -0.12137 -0.33870 14 1PZ 0.00009 0.40560 0.00027 -0.00008 -0.00008 15 6 C 1S -0.10194 -0.00002 0.01561 0.19213 0.04046 16 1PX 0.26823 0.00024 -0.32515 -0.33311 0.09704 17 1PY -0.29009 0.00026 -0.22351 0.13261 -0.42776 18 1PZ 0.00008 0.21988 0.00026 0.00002 0.00015 19 7 H 1S -0.30205 -0.00004 0.04667 0.33281 -0.26278 20 8 C 1S -0.10194 0.00000 0.01779 -0.19188 0.04037 21 1PX 0.26826 0.00012 -0.32897 0.32933 0.09700 22 1PY 0.29012 -0.00029 0.22194 0.13513 0.42776 23 1PZ 0.00001 0.21993 0.00029 -0.00012 0.00004 24 9 H 1S -0.30208 0.00011 0.05055 -0.33221 -0.26279 11 12 13 14 15 O O O O V Eigenvalues -- -0.49666 -0.47087 -0.46539 -0.32463 0.02395 1 1 O 1S 0.19802 -0.00002 0.00010 -0.00001 -0.00006 2 1PX 0.13533 0.00004 0.00007 0.00004 -0.00003 3 1PY 0.60018 0.00010 0.00063 0.00004 0.00010 4 1PZ -0.00068 0.29842 0.67824 0.48944 0.20228 5 2 C 1S -0.00001 -0.00003 0.00001 -0.00002 -0.00004 6 1PX 0.00009 0.00009 -0.00005 0.00003 0.00007 7 1PY -0.23906 0.00001 -0.00018 -0.00002 0.00025 8 1PZ 0.00009 -0.41918 -0.00088 -0.13227 0.00000 9 3 H 1S -0.00005 0.30743 0.00063 0.16666 -0.00001 10 4 H 1S 0.00009 -0.30754 -0.00066 -0.16677 0.00001 11 5 O 1S -0.19796 -0.00007 -0.00012 -0.00002 0.00007 12 1PX -0.13531 -0.00009 -0.00005 0.00008 0.00006 13 1PY 0.60002 0.00013 0.00071 -0.00009 0.00015 14 1PZ 0.00061 0.30141 -0.67686 0.48941 -0.20232 15 6 C 1S -0.07713 0.00010 -0.00007 -0.00008 -0.00013 16 1PX -0.19898 0.00001 -0.00007 0.00000 0.00006 17 1PY 0.03514 0.00015 0.00010 -0.00007 -0.00006 18 1PZ -0.00024 0.47667 0.20338 -0.47322 -0.67754 19 7 H 1S 0.08373 0.00005 0.00001 0.00001 0.00009 20 8 C 1S 0.07716 -0.00002 0.00010 0.00005 -0.00001 21 1PX 0.19894 0.00021 0.00000 -0.00008 0.00008 22 1PY 0.03529 -0.00008 -0.00003 0.00005 0.00007 23 1PZ 0.00004 0.47758 -0.20122 -0.47318 0.67756 24 9 H 1S -0.08378 -0.00002 0.00005 -0.00004 0.00006 16 17 18 19 20 V V V V V Eigenvalues -- 0.04730 0.06922 0.09753 0.14994 0.16279 1 1 O 1S -0.19788 0.16541 -0.02500 0.03019 -0.02508 2 1PX -0.02148 -0.15090 0.40142 -0.41740 0.08867 3 1PY 0.31897 -0.41131 -0.14725 0.00763 -0.07902 4 1PZ -0.00021 0.00008 -0.00004 -0.00001 -0.00001 5 2 C 1S -0.00007 -0.31442 -0.27125 -0.00004 -0.00004 6 1PX 0.00004 0.45167 0.45163 0.00003 -0.00010 7 1PY 0.66793 -0.00005 -0.00009 0.43609 -0.12338 8 1PZ 0.00003 0.00020 0.00015 0.00003 -0.00003 9 3 H 1S 0.00003 0.08644 -0.06833 0.00001 0.00007 10 4 H 1S 0.00003 0.08636 -0.06821 -0.00001 0.00011 11 5 O 1S 0.19793 0.16540 -0.02501 -0.03021 0.02511 12 1PX 0.02146 -0.15089 0.40129 0.41752 -0.08880 13 1PY 0.31903 0.41124 0.14721 0.00766 -0.07907 14 1PZ 0.00022 0.00011 0.00000 0.00001 -0.00001 15 6 C 1S 0.10332 -0.14857 0.12606 -0.32218 -0.43227 16 1PX 0.28658 -0.30148 0.35553 -0.33613 0.20735 17 1PY 0.16572 -0.09390 0.10695 -0.05564 0.45068 18 1PZ 0.00010 0.00010 0.00001 0.00016 0.00007 19 7 H 1S -0.12354 0.00941 0.13966 0.09873 0.21143 20 8 C 1S -0.10342 -0.14862 0.12616 0.32226 0.43204 21 1PX -0.28656 -0.30132 0.35539 0.33618 -0.20744 22 1PY 0.16575 0.09386 -0.10684 -0.05566 0.45090 23 1PZ -0.00015 0.00002 -0.00012 -0.00011 0.00006 24 9 H 1S 0.12363 0.00948 0.13959 -0.09873 -0.21119 21 22 23 24 V V V V Eigenvalues -- 0.17399 0.18071 0.19874 0.20036 1 1 O 1S -0.03115 -0.00004 0.02842 -0.00195 2 1PX 0.07019 0.00011 -0.00156 -0.08981 3 1PY 0.00998 0.00002 -0.06883 0.05207 4 1PZ 0.00009 -0.07773 0.00003 0.00000 5 2 C 1S -0.50710 -0.00047 0.00026 0.07303 6 1PX -0.38872 -0.00063 -0.00016 -0.03509 7 1PY -0.00004 -0.00004 -0.05722 0.00021 8 1PZ -0.00079 0.67015 0.00000 -0.00014 9 3 H 1S 0.53275 0.51945 -0.00008 -0.02594 10 4 H 1S 0.53371 -0.51849 -0.00008 -0.02577 11 5 O 1S -0.03117 -0.00004 -0.02846 -0.00178 12 1PX 0.07021 0.00009 0.00093 -0.08977 13 1PY -0.00997 -0.00003 -0.06927 -0.05158 14 1PZ 0.00009 -0.07774 -0.00001 0.00003 15 6 C 1S -0.00065 -0.00005 0.05939 -0.31086 16 1PX 0.06048 0.00013 -0.30106 0.16622 17 1PY 0.00447 -0.00002 0.40427 -0.30445 18 1PZ -0.00002 0.00878 -0.00008 0.00015 19 7 H 1S 0.04307 0.00015 -0.48160 0.52109 20 8 C 1S -0.00077 -0.00003 -0.06164 -0.31060 21 1PX 0.06054 0.00011 0.30235 0.16421 22 1PY -0.00465 0.00005 0.40645 0.30122 23 1PZ -0.00004 0.00879 -0.00003 -0.00010 24 9 H 1S 0.04309 0.00014 0.48541 0.51763 Density Matrix: 1 2 3 4 5 1 1 O 1S 1.85907 2 1PX 0.09525 1.24109 3 1PY 0.25525 0.03590 1.38710 4 1PZ -0.00009 0.00006 0.00015 1.90609 5 2 C 1S 0.05911 0.20715 -0.33594 0.00006 1.13017 6 1PX -0.15118 -0.17796 0.51591 -0.00010 0.13992 7 1PY 0.23508 0.41454 -0.46021 0.00018 0.00001 8 1PZ -0.00005 -0.00010 0.00019 0.10418 0.00006 9 3 H 1S 0.00113 0.00138 0.04302 0.08064 0.56188 10 4 H 1S 0.00115 0.00135 0.04300 -0.08072 0.56186 11 5 O 1S 0.02512 0.05279 0.00374 0.00003 0.05913 12 1PX 0.05278 -0.02848 -0.03197 0.00005 0.20716 13 1PY -0.00375 0.03196 0.16155 0.00002 0.33596 14 1PZ 0.00003 0.00005 -0.00002 0.06976 0.00007 15 6 C 1S 0.08948 -0.38947 -0.17384 0.00010 0.01964 16 1PX 0.28314 -0.66106 -0.34817 0.00020 0.04055 17 1PY 0.10408 -0.28750 0.00788 0.00010 0.04781 18 1PZ -0.00007 0.00013 0.00013 0.27547 -0.00002 19 7 H 1S -0.00830 0.01639 0.03817 -0.00004 0.04952 20 8 C 1S 0.01901 -0.01404 0.06811 0.00001 0.01965 21 1PX -0.03943 -0.04920 0.02498 -0.00008 0.04054 22 1PY 0.03297 0.05083 0.03680 0.00001 -0.04780 23 1PZ 0.00002 0.00001 -0.00004 -0.27274 -0.00001 24 9 H 1S 0.02525 -0.06043 -0.04978 0.00001 0.04953 6 7 8 9 10 6 1PX 0.87937 7 1PY -0.00001 0.69040 8 1PZ -0.00010 -0.00001 1.10181 9 3 H 1S 0.39666 0.00004 -0.69540 0.86706 10 4 H 1S 0.39607 0.00000 0.69575 -0.05559 0.86709 11 5 O 1S -0.15119 -0.23511 -0.00007 0.00113 0.00114 12 1PX -0.17792 -0.41452 -0.00012 0.00137 0.00135 13 1PY -0.51590 -0.46021 -0.00023 -0.04303 -0.04300 14 1PZ -0.00010 -0.00021 0.10419 0.08065 -0.08072 15 6 C 1S -0.00204 0.04324 -0.00001 0.02760 0.02756 16 1PX 0.00984 -0.07298 -0.00001 0.04466 0.04460 17 1PY -0.02947 -0.01524 -0.00003 0.01031 0.01028 18 1PZ 0.00000 0.00007 -0.01177 -0.00912 0.00913 19 7 H 1S -0.06470 0.07579 -0.00002 -0.00165 -0.00165 20 8 C 1S -0.00204 -0.04322 -0.00001 0.02761 0.02756 21 1PX 0.00984 0.07297 0.00000 0.04466 0.04460 22 1PY 0.02945 -0.01524 0.00002 -0.01031 -0.01029 23 1PZ -0.00002 -0.00003 -0.01178 -0.00911 0.00911 24 9 H 1S -0.06471 -0.07581 -0.00003 -0.00166 -0.00165 11 12 13 14 15 11 5 O 1S 1.85903 12 1PX 0.09529 1.24108 13 1PY -0.25528 -0.03591 1.38713 14 1PZ -0.00009 0.00004 -0.00017 1.90605 15 6 C 1S 0.01902 -0.01402 -0.06812 -0.00005 1.12109 16 1PX -0.03943 -0.04920 -0.02498 -0.00004 -0.13657 17 1PY -0.03298 -0.05083 0.03681 -0.00004 0.02737 18 1PZ 0.00003 -0.00001 0.00007 -0.27280 0.00010 19 7 H 1S 0.02525 -0.06043 0.04978 0.00006 0.62076 20 8 C 1S 0.08953 -0.38958 0.17386 0.00009 0.34078 21 1PX 0.28319 -0.66102 0.34811 0.00022 -0.01639 22 1PY -0.10410 0.28749 0.00794 -0.00006 0.51352 23 1PZ -0.00007 0.00012 -0.00009 0.27553 0.00016 24 9 H 1S -0.00830 0.01643 -0.03816 -0.00004 -0.03991 16 17 18 19 20 16 1PX 0.84537 17 1PY -0.10787 0.97987 18 1PZ 0.00005 0.00002 1.08171 19 7 H 1S -0.51255 0.53955 -0.00015 0.81073 20 8 C 1S -0.01634 -0.51346 -0.00005 -0.03993 1.12104 21 1PX 0.16202 0.04175 0.00013 -0.02819 -0.13656 22 1PY -0.04169 -0.57225 -0.00002 -0.03268 -0.02738 23 1PZ 0.00002 0.00005 0.91800 -0.00006 -0.00003 24 9 H 1S -0.02821 0.03265 0.00004 0.02455 0.62075 21 22 23 24 21 1PX 0.84540 22 1PY 0.10786 0.97987 23 1PZ 0.00006 -0.00006 1.08168 24 9 H 1S -0.51263 -0.53950 0.00012 0.81074 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 1.85907 2 1PX 0.00000 1.24109 3 1PY 0.00000 0.00000 1.38710 4 1PZ 0.00000 0.00000 0.00000 1.90609 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.13017 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 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 0.87937 7 1PY 0.00000 0.69040 8 1PZ 0.00000 0.00000 1.10181 9 3 H 1S 0.00000 0.00000 0.00000 0.86706 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.86709 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 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 1.85903 12 1PX 0.00000 1.24108 13 1PY 0.00000 0.00000 1.38713 14 1PZ 0.00000 0.00000 0.00000 1.90605 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 1.12109 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 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 0.84537 17 1PY 0.00000 0.97987 18 1PZ 0.00000 0.00000 1.08171 19 7 H 1S 0.00000 0.00000 0.00000 0.81073 20 8 C 1S 0.00000 0.00000 0.00000 0.00000 1.12104 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 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 1PX 0.84540 22 1PY 0.00000 0.97987 23 1PZ 0.00000 0.00000 1.08168 24 9 H 1S 0.00000 0.00000 0.00000 0.81074 Gross orbital populations: 1 1 1 O 1S 1.85907 2 1PX 1.24109 3 1PY 1.38710 4 1PZ 1.90609 5 2 C 1S 1.13017 6 1PX 0.87937 7 1PY 0.69040 8 1PZ 1.10181 9 3 H 1S 0.86706 10 4 H 1S 0.86709 11 5 O 1S 1.85903 12 1PX 1.24108 13 1PY 1.38713 14 1PZ 1.90605 15 6 C 1S 1.12109 16 1PX 0.84537 17 1PY 0.97987 18 1PZ 1.08171 19 7 H 1S 0.81073 20 8 C 1S 1.12104 21 1PX 0.84540 22 1PY 0.97987 23 1PZ 1.08168 24 9 H 1S 0.81074 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.393350 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.801745 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.867058 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.867089 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.393279 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.028030 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 O 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 C 0.000000 0.000000 0.000000 7 H 0.810728 0.000000 0.000000 8 C 0.000000 4.027980 0.000000 9 H 0.000000 0.000000 0.810741 Mulliken charges: 1 1 O -0.393350 2 C 0.198255 3 H 0.132942 4 H 0.132911 5 O -0.393279 6 C -0.028030 7 H 0.189272 8 C -0.027980 9 H 0.189259 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.393350 2 C 0.464108 5 O -0.393279 6 C 0.161242 8 C 0.161279 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3966 Y= -0.0002 Z= 0.0010 Tot= 0.3966 N-N= 1.171036024319D+02 E-N=-1.997897662049D+02 KE=-1.523818833707D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.184241 -0.968070 2 O -1.074299 -0.819373 3 O -0.982065 -0.883932 4 O -0.888671 -0.756557 5 O -0.816837 -0.678277 6 O -0.662729 -0.555696 7 O -0.635777 -0.525240 8 O -0.585028 -0.417084 9 O -0.580470 -0.466685 10 O -0.509989 -0.395702 11 O -0.496658 -0.285020 12 O -0.470873 -0.400978 13 O -0.465389 -0.252207 14 O -0.324632 -0.214273 15 V 0.023954 -0.208788 16 V 0.047301 -0.141163 17 V 0.069223 -0.101644 18 V 0.097526 -0.085566 19 V 0.149935 -0.060781 20 V 0.162785 -0.154404 21 V 0.173994 -0.233461 22 V 0.180713 -0.205822 23 V 0.198744 -0.178666 24 V 0.200360 -0.206311 Total kinetic energy from orbitals=-1.523818833707D+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 8 0.000020537 -0.000029915 -0.000009890 2 6 -0.000037292 0.000033611 -0.000013289 3 1 0.000011489 -0.000006806 0.000006752 4 1 0.000013507 -0.000003658 0.000009882 5 8 -0.000008793 -0.000021615 -0.000007995 6 6 -0.000046149 0.000122354 0.000032946 7 1 0.000010806 -0.000024151 -0.000015257 8 6 0.000044002 -0.000063865 -0.000006891 9 1 -0.000008106 -0.000005954 0.000003742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122354 RMS 0.000033628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072562 RMS 0.000016048 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01062 0.02021 0.02411 0.02643 0.07754 Eigenvalues --- 0.10077 0.11301 0.11674 0.16000 0.16000 Eigenvalues --- 0.22530 0.23576 0.33955 0.33960 0.35166 Eigenvalues --- 0.36249 0.37435 0.37436 0.42871 0.44642 Eigenvalues --- 0.53537 RFO step: Lambda=-4.22016485D-08 EMin= 1.06210002D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010979 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75655 0.00000 0.00000 -0.00001 -0.00001 2.75654 R2 2.65126 -0.00002 0.00000 -0.00006 -0.00006 2.65120 R3 2.07397 0.00000 0.00000 0.00000 0.00000 2.07397 R4 2.07406 -0.00002 0.00000 -0.00005 -0.00005 2.07402 R5 2.75647 0.00002 0.00000 0.00005 0.00005 2.75652 R6 2.65106 0.00002 0.00000 0.00004 0.00004 2.65110 R7 2.01896 -0.00001 0.00000 -0.00003 -0.00003 2.01893 R8 2.54253 0.00007 0.00000 0.00013 0.00013 2.54267 R9 2.01894 0.00000 0.00000 0.00000 0.00000 2.01894 A1 1.85491 0.00002 0.00000 0.00005 0.00005 1.85496 A2 1.89224 0.00000 0.00000 0.00001 0.00001 1.89225 A3 1.89222 0.00000 0.00000 0.00002 0.00002 1.89223 A4 1.85382 0.00000 0.00000 -0.00001 -0.00001 1.85381 A5 2.03301 0.00001 0.00000 0.00010 0.00010 2.03311 A6 1.89236 -0.00001 0.00000 -0.00009 -0.00009 1.89227 A7 1.89228 -0.00001 0.00000 -0.00004 -0.00004 1.89224 A8 1.85496 0.00000 0.00000 0.00001 0.00001 1.85497 A9 1.96693 0.00003 0.00000 0.00016 0.00016 1.96709 A10 1.93050 0.00000 0.00000 -0.00001 -0.00001 1.93049 A11 2.38576 -0.00002 0.00000 -0.00015 -0.00015 2.38561 A12 1.93059 -0.00001 0.00000 -0.00004 -0.00004 1.93055 A13 1.96732 0.00000 0.00000 -0.00004 -0.00004 1.96728 A14 2.38528 0.00002 0.00000 0.00008 0.00008 2.38536 D1 2.03116 -0.00001 0.00000 -0.00041 -0.00041 2.03075 D2 -2.02990 0.00000 0.00000 -0.00027 -0.00027 -2.03017 D3 0.00058 0.00000 0.00000 -0.00031 -0.00031 0.00026 D4 -3.14146 0.00000 0.00000 -0.00010 -0.00010 -3.14156 D5 -0.00040 0.00000 0.00000 0.00024 0.00024 -0.00016 D6 -0.00055 0.00000 0.00000 0.00028 0.00028 -0.00028 D7 -2.03105 0.00000 0.00000 0.00031 0.00031 -2.03074 D8 2.02988 0.00000 0.00000 0.00027 0.00027 2.03015 D9 0.00033 0.00000 0.00000 -0.00013 -0.00013 0.00019 D10 -3.14116 0.00000 0.00000 -0.00007 -0.00007 -3.14123 D11 0.00005 0.00000 0.00000 -0.00007 -0.00007 -0.00002 D12 3.14149 0.00000 0.00000 -0.00016 -0.00016 3.14134 D13 3.14093 0.00001 0.00000 0.00040 0.00040 3.14132 D14 -0.00081 0.00001 0.00000 0.00031 0.00031 -0.00050 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000301 0.001800 YES RMS Displacement 0.000110 0.001200 YES Predicted change in Energy=-2.110093D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4587 -DE/DX = 0.0 ! ! R2 R(1,6) 1.403 -DE/DX = 0.0 ! ! R3 R(2,3) 1.0975 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0975 -DE/DX = 0.0 ! ! R5 R(2,5) 1.4587 -DE/DX = 0.0 ! ! R6 R(5,8) 1.4029 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0684 -DE/DX = 0.0 ! ! R8 R(6,8) 1.3455 -DE/DX = 0.0001 ! ! R9 R(8,9) 1.0684 -DE/DX = 0.0 ! ! A1 A(2,1,6) 106.2786 -DE/DX = 0.0 ! ! A2 A(1,2,3) 108.4172 -DE/DX = 0.0 ! ! A3 A(1,2,4) 108.416 -DE/DX = 0.0 ! ! A4 A(1,2,5) 106.2159 -DE/DX = 0.0 ! ! A5 A(3,2,4) 116.4828 -DE/DX = 0.0 ! ! A6 A(3,2,5) 108.4242 -DE/DX = 0.0 ! ! A7 A(4,2,5) 108.4195 -DE/DX = 0.0 ! ! A8 A(2,5,8) 106.2816 -DE/DX = 0.0 ! ! A9 A(1,6,7) 112.6967 -DE/DX = 0.0 ! ! A10 A(1,6,8) 110.6092 -DE/DX = 0.0 ! ! A11 A(7,6,8) 136.694 -DE/DX = 0.0 ! ! A12 A(5,8,6) 110.6146 -DE/DX = 0.0 ! ! A13 A(5,8,9) 112.7192 -DE/DX = 0.0 ! ! A14 A(6,8,9) 136.6662 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 116.3769 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -116.3046 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 0.0331 -DE/DX = 0.0 ! ! D4 D(2,1,6,7) -179.9925 -DE/DX = 0.0 ! ! D5 D(2,1,6,8) -0.0229 -DE/DX = 0.0 ! ! D6 D(1,2,5,8) -0.0316 -DE/DX = 0.0 ! ! D7 D(3,2,5,8) -116.3706 -DE/DX = 0.0 ! ! D8 D(4,2,5,8) 116.3037 -DE/DX = 0.0 ! ! D9 D(2,5,8,6) 0.0187 -DE/DX = 0.0 ! ! D10 D(2,5,8,9) -179.9751 -DE/DX = 0.0 ! ! D11 D(1,6,8,5) 0.0027 -DE/DX = 0.0 ! ! D12 D(1,6,8,9) 179.9944 -DE/DX = 0.0 ! ! D13 D(7,6,8,5) 179.9618 -DE/DX = 0.0 ! ! D14 D(7,6,8,9) -0.0465 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.307594 1.166622 0.000151 2 6 0 -1.183269 -0.000004 -0.000159 3 1 0 -1.761329 0.000097 0.932765 4 1 0 -1.760551 0.000016 -0.933622 5 8 0 -0.307621 -1.166595 0.000202 6 6 0 1.005567 0.672685 -0.000114 7 1 0 1.738425 1.450098 0.000210 8 6 0 1.005468 -0.672765 -0.000049 9 1 0 1.738583 -1.449924 -0.000245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.458706 0.000000 3 H 2.084201 1.097497 0.000000 4 H 2.084223 1.097546 1.866387 0.000000 5 O 2.333217 1.458662 2.084253 2.084230 0.000000 6 C 1.402985 2.289872 2.996390 2.995885 2.259959 7 H 2.065563 3.261762 3.901338 3.900976 3.321654 8 C 2.259973 2.289798 2.996340 2.995839 1.402879 9 H 3.321619 3.261823 3.901596 3.900956 2.065727 6 7 8 9 6 C 0.000000 7 H 1.068388 0.000000 8 C 1.345450 2.245835 0.000000 9 H 2.245614 2.900022 1.068379 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 8 0 0.307592 1.166623 -0.000151 2 6 0 1.183269 -0.000002 0.000159 3 1 0 1.761329 0.000100 -0.932765 4 1 0 1.760551 0.000019 0.933622 5 8 0 0.307623 -1.166594 -0.000202 6 6 0 -1.005568 0.672683 0.000114 7 1 0 -1.738428 1.450095 -0.000210 8 6 0 -1.005467 -0.672767 0.000049 9 1 0 -1.738580 -1.449927 0.000245 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6847158 8.3682988 4.3918048 1|1| IMPERIAL COLLEGE-CHWS-292|FOpt|RPM6|ZDO|C3H4O2|CF1014|25-Jan-2017 |0||# opt=noeigen freq pm6 geom=connectivity gfprint integral=grid=ult rafine pop=full||Title Card Required||0,1|O,-0.307594,1.166622,0.00015 1|C,-1.183269,-0.000004,-0.000159|H,-1.761329,0.000097,0.932765|H,-1.7 60551,0.000016,-0.933622|O,-0.307621,-1.166595,0.000202|C,1.005567,0.6 72685,-0.000114|H,1.738425,1.450098,0.00021|C,1.005468,-0.672765,-0.00 0049|H,1.738583,-1.449924,-0.000245||Version=EM64W-G09RevD.01|State=1- A|HF=-0.0880313|RMSD=3.692e-009|RMSF=3.363e-005|Dipole=0.1560293,-0.00 00963,-0.0003779|PG=C01 [X(C3H4O2)]||@ THESE ARE THE TIMES THAT TRY MENS SOULS. THE SUMMER SOLDIER AND THE SUNSHINE PATRIOT WILL IN THIS CRISIS, SHRINK FROM THE SERVICE OF HIS COUNTRY. BUT HE THAT STANDS NOW, DESERVES THE LOVE AND THANKS OF MAN AND WOMAN. TYRANNY, LIKE HELL, IS NOT EASILY CONQUERED, YET WE HAVE THIS CONSOLATION WITH US, THAT THE HARDER THE CONFLICT, THE MORE GLORIOUS THE TRIUMPH. WHAT WE OBTAIN TOO CHEAP, WE ESTEEM TOO LIGHTLY, 'TIS DEARNESS ONLY THAT GIVES EVERYTHING ITS VALUE. -- TOM PAINE Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 25 16:50:00 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\cf1014\Desktop\Charlie Farnham Transition Structures Lab\Excercise 2 Reaction of cyclohexadiene and 13dioxole\final dioxole pm6 cf1014.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,-0.307594,1.166622,0.000151 C,0,-1.183269,-0.000004,-0.000159 H,0,-1.761329,0.000097,0.932765 H,0,-1.760551,0.000016,-0.933622 O,0,-0.307621,-1.166595,0.000202 C,0,1.005567,0.672685,-0.000114 H,0,1.738425,1.450098,0.00021 C,0,1.005468,-0.672765,-0.000049 H,0,1.738583,-1.449924,-0.000245 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4587 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.403 calculate D2E/DX2 analytically ! ! R3 R(2,3) 1.0975 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0975 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.4587 calculate D2E/DX2 analytically ! ! R6 R(5,8) 1.4029 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0684 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.3455 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0684 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 106.2786 calculate D2E/DX2 analytically ! ! A2 A(1,2,3) 108.4172 calculate D2E/DX2 analytically ! ! A3 A(1,2,4) 108.416 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 106.2159 calculate D2E/DX2 analytically ! ! A5 A(3,2,4) 116.4828 calculate D2E/DX2 analytically ! ! A6 A(3,2,5) 108.4242 calculate D2E/DX2 analytically ! ! A7 A(4,2,5) 108.4195 calculate D2E/DX2 analytically ! ! A8 A(2,5,8) 106.2816 calculate D2E/DX2 analytically ! ! A9 A(1,6,7) 112.6967 calculate D2E/DX2 analytically ! ! A10 A(1,6,8) 110.6092 calculate D2E/DX2 analytically ! ! A11 A(7,6,8) 136.694 calculate D2E/DX2 analytically ! ! A12 A(5,8,6) 110.6146 calculate D2E/DX2 analytically ! ! A13 A(5,8,9) 112.7192 calculate D2E/DX2 analytically ! ! A14 A(6,8,9) 136.6662 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 116.3769 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) -116.3046 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 0.0331 calculate D2E/DX2 analytically ! ! D4 D(2,1,6,7) -179.9925 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,8) -0.0229 calculate D2E/DX2 analytically ! ! D6 D(1,2,5,8) -0.0316 calculate D2E/DX2 analytically ! ! D7 D(3,2,5,8) -116.3706 calculate D2E/DX2 analytically ! ! D8 D(4,2,5,8) 116.3037 calculate D2E/DX2 analytically ! ! D9 D(2,5,8,6) 0.0187 calculate D2E/DX2 analytically ! ! D10 D(2,5,8,9) -179.9751 calculate D2E/DX2 analytically ! ! D11 D(1,6,8,5) 0.0027 calculate D2E/DX2 analytically ! ! D12 D(1,6,8,9) 179.9944 calculate D2E/DX2 analytically ! ! D13 D(7,6,8,5) 179.9618 calculate D2E/DX2 analytically ! ! D14 D(7,6,8,9) -0.0465 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 8 0 -0.307594 1.166622 0.000151 2 6 0 -1.183269 -0.000004 -0.000159 3 1 0 -1.761329 0.000097 0.932765 4 1 0 -1.760551 0.000016 -0.933622 5 8 0 -0.307621 -1.166595 0.000202 6 6 0 1.005567 0.672685 -0.000114 7 1 0 1.738425 1.450098 0.000210 8 6 0 1.005468 -0.672765 -0.000049 9 1 0 1.738583 -1.449924 -0.000245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.458706 0.000000 3 H 2.084201 1.097497 0.000000 4 H 2.084223 1.097546 1.866387 0.000000 5 O 2.333217 1.458662 2.084253 2.084230 0.000000 6 C 1.402985 2.289872 2.996390 2.995885 2.259959 7 H 2.065563 3.261762 3.901338 3.900976 3.321654 8 C 2.259973 2.289798 2.996340 2.995839 1.402879 9 H 3.321619 3.261823 3.901596 3.900956 2.065727 6 7 8 9 6 C 0.000000 7 H 1.068388 0.000000 8 C 1.345450 2.245835 0.000000 9 H 2.245614 2.900022 1.068379 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 8 0 0.307592 1.166623 -0.000151 2 6 0 1.183269 -0.000002 0.000159 3 1 0 1.761329 0.000100 -0.932765 4 1 0 1.760551 0.000019 0.933622 5 8 0 0.307623 -1.166594 -0.000202 6 6 0 -1.005568 0.672683 0.000114 7 1 0 -1.738428 1.450095 -0.000210 8 6 0 -1.005467 -0.672767 0.000049 9 1 0 -1.738580 -1.449927 0.000245 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6847158 8.3682988 4.3918048 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom O1 Shell 1 SP 6 bf 1 - 4 0.581264586344 2.204597193594 -0.000285348646 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 C2 Shell 2 SP 6 bf 5 - 8 2.236054550462 -0.000003418938 0.000300466455 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 3.328429638487 0.000189441596 -1.762670396341 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 3.326959431836 0.000036371090 1.764289891637 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 0.581323674241 -2.204543944899 -0.000381724679 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 C6 Shell 6 SP 6 bf 15 - 18 -1.900248364633 1.271186997459 0.000215428779 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 19 - 19 -3.285151966229 2.740282126312 -0.000396842488 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 20 - 23 -1.900056630894 -1.271345027686 0.000092596581 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 24 - 24 -3.285440518377 -2.739965233568 0.000462982903 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 117.1036024319 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: "\\icnas1.cc.ic.ac.uk\cf1014\Desktop\Charlie Farnham Transition Structures Lab\Excercise 2 Reaction of cyclohexadiene and 13dioxole\final dioxole pm6 cf1014.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) = -0.880313371950E-01 A.U. after 2 cycles NFock= 1 Conv=0.34D-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=6.38D-02 Max=3.12D-01 NDo= 30 LinEq1: Iter= 2 NonCon= 30 RMS=8.76D-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=5.31D-04 NDo= 30 LinEq1: Iter= 5 NonCon= 30 RMS=1.44D-05 Max=6.84D-05 NDo= 30 LinEq1: Iter= 6 NonCon= 30 RMS=1.23D-06 Max=6.41D-06 NDo= 30 LinEq1: Iter= 7 NonCon= 12 RMS=1.47D-07 Max=8.16D-07 NDo= 30 LinEq1: Iter= 8 NonCon= 1 RMS=1.12D-08 Max=4.94D-08 NDo= 30 LinEq1: Iter= 9 NonCon= 0 RMS=9.40D-10 Max=4.36D-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 -- -1.18424 -1.07430 -0.98206 -0.88867 -0.81684 Alpha occ. eigenvalues -- -0.66273 -0.63578 -0.58503 -0.58047 -0.50999 Alpha occ. eigenvalues -- -0.49666 -0.47087 -0.46539 -0.32463 Alpha virt. eigenvalues -- 0.02395 0.04730 0.06922 0.09753 0.14994 Alpha virt. eigenvalues -- 0.16279 0.17399 0.18071 0.19874 0.20036 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18424 -1.07430 -0.98206 -0.88867 -0.81684 1 1 O 1S 0.48019 0.62737 -0.15202 -0.36159 0.13933 2 1PX -0.07052 -0.06797 -0.26698 0.16033 0.40039 3 1PY -0.21669 -0.09031 0.05774 -0.17370 -0.06485 4 1PZ 0.00006 0.00005 -0.00001 0.00005 0.00001 5 2 C 1S 0.32602 0.00011 -0.42038 0.48811 0.00004 6 1PX -0.19675 -0.00004 -0.02622 0.12657 0.00003 7 1PY -0.00006 0.24421 0.00002 -0.00003 0.29843 8 1PZ -0.00004 0.00000 0.00004 0.00005 0.00001 9 3 H 1S 0.09981 0.00005 -0.19037 0.25365 0.00004 10 4 H 1S 0.09983 0.00004 -0.19032 0.25364 0.00003 11 5 O 1S 0.48051 -0.62716 -0.15203 -0.36148 -0.13932 12 1PX -0.07058 0.06797 -0.26706 0.16037 -0.40037 13 1PY 0.21675 -0.09017 -0.05776 0.17374 -0.06487 14 1PZ 0.00007 -0.00006 -0.00001 0.00006 0.00001 15 6 C 1S 0.30233 0.15645 0.46784 0.20694 -0.35754 16 1PX 0.18261 0.14622 -0.06719 -0.16007 0.01304 17 1PY -0.07675 0.11875 -0.13146 -0.21936 -0.26198 18 1PZ -0.00003 -0.00003 -0.00003 0.00004 0.00006 19 7 H 1S 0.06461 0.06347 0.19135 0.07315 -0.27379 20 8 C 1S 0.30243 -0.15626 0.46789 0.20695 0.35746 21 1PX 0.18270 -0.14619 -0.06723 -0.16012 -0.01303 22 1PY 0.07671 0.11882 0.13142 0.21935 -0.26198 23 1PZ -0.00002 0.00002 0.00000 0.00007 0.00001 24 9 H 1S 0.06463 -0.06340 0.19141 0.07322 0.27372 6 7 8 9 10 O O O O O Eigenvalues -- -0.66273 -0.63578 -0.58503 -0.58047 -0.50999 1 1 O 1S -0.18846 -0.00008 0.17754 -0.07907 0.13995 2 1PX -0.04353 -0.00036 0.44424 0.36885 0.00731 3 1PY -0.33245 0.00015 0.02758 -0.12107 0.33847 4 1PZ 0.00012 0.40549 0.00024 0.00020 0.00009 5 2 C 1S -0.12183 0.00012 -0.15394 -0.00086 -0.07271 6 1PX -0.32927 0.00008 -0.33043 -0.00190 0.40824 7 1PY 0.00000 -0.00008 -0.00213 0.37329 0.00005 8 1PZ 0.00007 0.59808 0.00025 0.00017 0.00011 9 3 H 1S -0.18082 -0.32895 -0.20767 -0.00127 0.12909 10 4 H 1S -0.18058 0.32931 -0.20721 -0.00108 0.12900 11 5 O 1S -0.18850 -0.00010 0.17666 0.08104 0.14003 12 1PX -0.04357 -0.00020 0.44841 -0.36369 0.00737 13 1PY 0.33252 -0.00014 -0.02622 -0.12137 -0.33870 14 1PZ 0.00009 0.40560 0.00027 -0.00008 -0.00008 15 6 C 1S -0.10194 -0.00002 0.01561 0.19213 0.04046 16 1PX 0.26823 0.00024 -0.32515 -0.33311 0.09704 17 1PY -0.29009 0.00026 -0.22351 0.13261 -0.42776 18 1PZ 0.00008 0.21988 0.00026 0.00002 0.00015 19 7 H 1S -0.30205 -0.00004 0.04667 0.33281 -0.26278 20 8 C 1S -0.10194 0.00000 0.01779 -0.19188 0.04037 21 1PX 0.26826 0.00012 -0.32897 0.32933 0.09700 22 1PY 0.29012 -0.00029 0.22194 0.13513 0.42776 23 1PZ 0.00001 0.21993 0.00029 -0.00012 0.00004 24 9 H 1S -0.30208 0.00011 0.05055 -0.33221 -0.26279 11 12 13 14 15 O O O O V Eigenvalues -- -0.49666 -0.47087 -0.46539 -0.32463 0.02395 1 1 O 1S 0.19802 -0.00002 0.00010 -0.00001 -0.00006 2 1PX 0.13533 0.00004 0.00007 0.00004 -0.00003 3 1PY 0.60018 0.00010 0.00063 0.00004 0.00010 4 1PZ -0.00068 0.29842 0.67824 0.48944 0.20228 5 2 C 1S -0.00001 -0.00003 0.00001 -0.00002 -0.00004 6 1PX 0.00009 0.00009 -0.00005 0.00003 0.00007 7 1PY -0.23906 0.00001 -0.00018 -0.00002 0.00025 8 1PZ 0.00009 -0.41918 -0.00088 -0.13227 0.00000 9 3 H 1S -0.00005 0.30743 0.00063 0.16666 -0.00001 10 4 H 1S 0.00009 -0.30754 -0.00066 -0.16677 0.00001 11 5 O 1S -0.19796 -0.00007 -0.00012 -0.00002 0.00007 12 1PX -0.13531 -0.00009 -0.00005 0.00008 0.00006 13 1PY 0.60002 0.00013 0.00071 -0.00009 0.00015 14 1PZ 0.00061 0.30141 -0.67686 0.48941 -0.20232 15 6 C 1S -0.07713 0.00010 -0.00007 -0.00008 -0.00013 16 1PX -0.19898 0.00001 -0.00007 0.00000 0.00006 17 1PY 0.03514 0.00015 0.00010 -0.00007 -0.00006 18 1PZ -0.00024 0.47667 0.20338 -0.47322 -0.67754 19 7 H 1S 0.08373 0.00005 0.00001 0.00001 0.00009 20 8 C 1S 0.07716 -0.00002 0.00010 0.00005 -0.00001 21 1PX 0.19894 0.00021 0.00000 -0.00008 0.00008 22 1PY 0.03529 -0.00008 -0.00003 0.00005 0.00007 23 1PZ 0.00004 0.47758 -0.20122 -0.47318 0.67756 24 9 H 1S -0.08378 -0.00002 0.00005 -0.00004 0.00006 16 17 18 19 20 V V V V V Eigenvalues -- 0.04730 0.06922 0.09753 0.14994 0.16279 1 1 O 1S -0.19788 0.16541 -0.02500 0.03019 -0.02508 2 1PX -0.02148 -0.15090 0.40142 -0.41740 0.08867 3 1PY 0.31897 -0.41131 -0.14725 0.00763 -0.07902 4 1PZ -0.00021 0.00008 -0.00004 -0.00001 -0.00001 5 2 C 1S -0.00007 -0.31442 -0.27125 -0.00004 -0.00004 6 1PX 0.00004 0.45167 0.45163 0.00003 -0.00010 7 1PY 0.66793 -0.00005 -0.00009 0.43609 -0.12338 8 1PZ 0.00003 0.00020 0.00015 0.00003 -0.00003 9 3 H 1S 0.00003 0.08644 -0.06833 0.00001 0.00007 10 4 H 1S 0.00003 0.08636 -0.06821 -0.00001 0.00011 11 5 O 1S 0.19793 0.16540 -0.02501 -0.03021 0.02511 12 1PX 0.02146 -0.15089 0.40129 0.41752 -0.08880 13 1PY 0.31903 0.41124 0.14721 0.00766 -0.07907 14 1PZ 0.00022 0.00011 0.00000 0.00001 -0.00001 15 6 C 1S 0.10332 -0.14857 0.12606 -0.32218 -0.43227 16 1PX 0.28658 -0.30148 0.35553 -0.33613 0.20735 17 1PY 0.16572 -0.09390 0.10695 -0.05564 0.45068 18 1PZ 0.00010 0.00010 0.00001 0.00016 0.00007 19 7 H 1S -0.12354 0.00941 0.13966 0.09873 0.21143 20 8 C 1S -0.10342 -0.14862 0.12616 0.32226 0.43204 21 1PX -0.28656 -0.30132 0.35539 0.33618 -0.20744 22 1PY 0.16575 0.09386 -0.10684 -0.05566 0.45090 23 1PZ -0.00015 0.00002 -0.00012 -0.00011 0.00006 24 9 H 1S 0.12363 0.00948 0.13959 -0.09873 -0.21119 21 22 23 24 V V V V Eigenvalues -- 0.17399 0.18071 0.19874 0.20036 1 1 O 1S -0.03115 -0.00004 0.02842 -0.00195 2 1PX 0.07019 0.00011 -0.00156 -0.08981 3 1PY 0.00998 0.00002 -0.06883 0.05207 4 1PZ 0.00009 -0.07773 0.00003 0.00000 5 2 C 1S -0.50710 -0.00047 0.00026 0.07303 6 1PX -0.38872 -0.00063 -0.00016 -0.03509 7 1PY -0.00004 -0.00004 -0.05722 0.00021 8 1PZ -0.00079 0.67015 0.00000 -0.00014 9 3 H 1S 0.53275 0.51945 -0.00008 -0.02594 10 4 H 1S 0.53371 -0.51849 -0.00008 -0.02577 11 5 O 1S -0.03117 -0.00004 -0.02846 -0.00178 12 1PX 0.07021 0.00009 0.00093 -0.08977 13 1PY -0.00997 -0.00003 -0.06927 -0.05158 14 1PZ 0.00009 -0.07774 -0.00001 0.00003 15 6 C 1S -0.00065 -0.00005 0.05939 -0.31086 16 1PX 0.06048 0.00013 -0.30106 0.16622 17 1PY 0.00447 -0.00002 0.40427 -0.30445 18 1PZ -0.00002 0.00878 -0.00008 0.00015 19 7 H 1S 0.04307 0.00015 -0.48160 0.52109 20 8 C 1S -0.00077 -0.00003 -0.06164 -0.31060 21 1PX 0.06054 0.00011 0.30235 0.16421 22 1PY -0.00465 0.00005 0.40645 0.30122 23 1PZ -0.00004 0.00879 -0.00003 -0.00010 24 9 H 1S 0.04309 0.00014 0.48541 0.51763 Density Matrix: 1 2 3 4 5 1 1 O 1S 1.85907 2 1PX 0.09525 1.24109 3 1PY 0.25525 0.03590 1.38710 4 1PZ -0.00009 0.00006 0.00015 1.90609 5 2 C 1S 0.05911 0.20715 -0.33594 0.00006 1.13017 6 1PX -0.15118 -0.17796 0.51591 -0.00010 0.13992 7 1PY 0.23508 0.41454 -0.46021 0.00018 0.00001 8 1PZ -0.00005 -0.00010 0.00019 0.10418 0.00006 9 3 H 1S 0.00113 0.00138 0.04302 0.08064 0.56188 10 4 H 1S 0.00115 0.00135 0.04300 -0.08072 0.56186 11 5 O 1S 0.02512 0.05279 0.00374 0.00003 0.05913 12 1PX 0.05278 -0.02848 -0.03197 0.00005 0.20716 13 1PY -0.00375 0.03196 0.16155 0.00002 0.33596 14 1PZ 0.00003 0.00005 -0.00002 0.06976 0.00007 15 6 C 1S 0.08948 -0.38947 -0.17384 0.00010 0.01964 16 1PX 0.28314 -0.66106 -0.34817 0.00020 0.04055 17 1PY 0.10408 -0.28750 0.00788 0.00010 0.04781 18 1PZ -0.00007 0.00013 0.00013 0.27547 -0.00002 19 7 H 1S -0.00830 0.01639 0.03817 -0.00004 0.04952 20 8 C 1S 0.01901 -0.01404 0.06811 0.00001 0.01965 21 1PX -0.03943 -0.04920 0.02498 -0.00008 0.04054 22 1PY 0.03297 0.05083 0.03680 0.00001 -0.04780 23 1PZ 0.00002 0.00001 -0.00004 -0.27274 -0.00001 24 9 H 1S 0.02525 -0.06043 -0.04978 0.00001 0.04953 6 7 8 9 10 6 1PX 0.87937 7 1PY -0.00001 0.69040 8 1PZ -0.00010 -0.00001 1.10181 9 3 H 1S 0.39666 0.00004 -0.69540 0.86706 10 4 H 1S 0.39607 0.00000 0.69575 -0.05559 0.86709 11 5 O 1S -0.15119 -0.23511 -0.00007 0.00113 0.00114 12 1PX -0.17792 -0.41452 -0.00012 0.00137 0.00135 13 1PY -0.51590 -0.46021 -0.00023 -0.04303 -0.04300 14 1PZ -0.00010 -0.00021 0.10419 0.08065 -0.08072 15 6 C 1S -0.00204 0.04324 -0.00001 0.02760 0.02756 16 1PX 0.00984 -0.07298 -0.00001 0.04466 0.04460 17 1PY -0.02947 -0.01524 -0.00003 0.01031 0.01028 18 1PZ 0.00000 0.00007 -0.01177 -0.00912 0.00913 19 7 H 1S -0.06470 0.07579 -0.00002 -0.00165 -0.00165 20 8 C 1S -0.00204 -0.04322 -0.00001 0.02761 0.02756 21 1PX 0.00984 0.07297 0.00000 0.04466 0.04460 22 1PY 0.02945 -0.01524 0.00002 -0.01031 -0.01029 23 1PZ -0.00002 -0.00003 -0.01178 -0.00911 0.00911 24 9 H 1S -0.06471 -0.07581 -0.00003 -0.00166 -0.00165 11 12 13 14 15 11 5 O 1S 1.85903 12 1PX 0.09529 1.24108 13 1PY -0.25528 -0.03591 1.38713 14 1PZ -0.00009 0.00004 -0.00017 1.90605 15 6 C 1S 0.01902 -0.01402 -0.06812 -0.00005 1.12109 16 1PX -0.03943 -0.04920 -0.02498 -0.00004 -0.13657 17 1PY -0.03298 -0.05083 0.03681 -0.00004 0.02737 18 1PZ 0.00003 -0.00001 0.00007 -0.27280 0.00010 19 7 H 1S 0.02525 -0.06043 0.04978 0.00006 0.62076 20 8 C 1S 0.08953 -0.38958 0.17386 0.00009 0.34078 21 1PX 0.28319 -0.66102 0.34811 0.00022 -0.01639 22 1PY -0.10410 0.28749 0.00794 -0.00006 0.51352 23 1PZ -0.00007 0.00012 -0.00009 0.27553 0.00016 24 9 H 1S -0.00830 0.01643 -0.03816 -0.00004 -0.03991 16 17 18 19 20 16 1PX 0.84537 17 1PY -0.10787 0.97987 18 1PZ 0.00005 0.00002 1.08171 19 7 H 1S -0.51255 0.53955 -0.00015 0.81073 20 8 C 1S -0.01634 -0.51346 -0.00005 -0.03993 1.12104 21 1PX 0.16202 0.04175 0.00013 -0.02819 -0.13656 22 1PY -0.04169 -0.57225 -0.00002 -0.03268 -0.02738 23 1PZ 0.00002 0.00005 0.91800 -0.00006 -0.00003 24 9 H 1S -0.02821 0.03265 0.00004 0.02455 0.62075 21 22 23 24 21 1PX 0.84540 22 1PY 0.10786 0.97987 23 1PZ 0.00006 -0.00006 1.08168 24 9 H 1S -0.51263 -0.53950 0.00012 0.81074 Full Mulliken population analysis: 1 2 3 4 5 1 1 O 1S 1.85907 2 1PX 0.00000 1.24109 3 1PY 0.00000 0.00000 1.38710 4 1PZ 0.00000 0.00000 0.00000 1.90609 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.13017 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 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 0.87937 7 1PY 0.00000 0.69040 8 1PZ 0.00000 0.00000 1.10181 9 3 H 1S 0.00000 0.00000 0.00000 0.86706 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.86709 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 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 1.85903 12 1PX 0.00000 1.24108 13 1PY 0.00000 0.00000 1.38713 14 1PZ 0.00000 0.00000 0.00000 1.90605 15 6 C 1S 0.00000 0.00000 0.00000 0.00000 1.12109 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 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 0.84537 17 1PY 0.00000 0.97987 18 1PZ 0.00000 0.00000 1.08171 19 7 H 1S 0.00000 0.00000 0.00000 0.81073 20 8 C 1S 0.00000 0.00000 0.00000 0.00000 1.12104 21 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PZ 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 1PX 0.84540 22 1PY 0.00000 0.97987 23 1PZ 0.00000 0.00000 1.08168 24 9 H 1S 0.00000 0.00000 0.00000 0.81074 Gross orbital populations: 1 1 1 O 1S 1.85907 2 1PX 1.24109 3 1PY 1.38710 4 1PZ 1.90609 5 2 C 1S 1.13017 6 1PX 0.87937 7 1PY 0.69040 8 1PZ 1.10181 9 3 H 1S 0.86706 10 4 H 1S 0.86709 11 5 O 1S 1.85903 12 1PX 1.24108 13 1PY 1.38713 14 1PZ 1.90605 15 6 C 1S 1.12109 16 1PX 0.84537 17 1PY 0.97987 18 1PZ 1.08171 19 7 H 1S 0.81073 20 8 C 1S 1.12104 21 1PX 0.84540 22 1PY 0.97987 23 1PZ 1.08168 24 9 H 1S 0.81074 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 6.393350 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.801745 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.867058 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.867089 0.000000 0.000000 5 O 0.000000 0.000000 0.000000 0.000000 6.393279 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.028030 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 O 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 C 0.000000 0.000000 0.000000 7 H 0.810728 0.000000 0.000000 8 C 0.000000 4.027980 0.000000 9 H 0.000000 0.000000 0.810741 Mulliken charges: 1 1 O -0.393350 2 C 0.198255 3 H 0.132942 4 H 0.132911 5 O -0.393279 6 C -0.028030 7 H 0.189272 8 C -0.027980 9 H 0.189259 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.393350 2 C 0.464108 5 O -0.393279 6 C 0.161242 8 C 0.161279 APT charges: 1 1 O -0.592807 2 C 0.361014 3 H 0.094069 4 H 0.094002 5 O -0.592785 6 C 0.081377 7 H 0.236837 8 C 0.081474 9 H 0.236824 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.592807 2 C 0.549085 5 O -0.592785 6 C 0.318214 8 C 0.318297 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3966 Y= -0.0002 Z= 0.0010 Tot= 0.3966 N-N= 1.171036024319D+02 E-N=-1.997897662040D+02 KE=-1.523818833710D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.184241 -0.968070 2 O -1.074299 -0.819373 3 O -0.982065 -0.883932 4 O -0.888671 -0.756557 5 O -0.816837 -0.678277 6 O -0.662729 -0.555696 7 O -0.635777 -0.525240 8 O -0.585028 -0.417084 9 O -0.580470 -0.466685 10 O -0.509989 -0.395702 11 O -0.496658 -0.285020 12 O -0.470873 -0.400978 13 O -0.465389 -0.252207 14 O -0.324632 -0.214273 15 V 0.023954 -0.208788 16 V 0.047301 -0.141163 17 V 0.069223 -0.101644 18 V 0.097526 -0.085566 19 V 0.149935 -0.060781 20 V 0.162785 -0.154404 21 V 0.173994 -0.233461 22 V 0.180713 -0.205822 23 V 0.198744 -0.178666 24 V 0.200360 -0.206311 Total kinetic energy from orbitals=-1.523818833710D+01 Exact polarizability: 32.811 -0.002 47.202 -0.001 0.003 11.150 Approx polarizability: 25.496 -0.002 38.698 -0.001 0.002 6.708 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.1485 -3.4658 -0.6461 -0.0005 0.1020 0.5356 Low frequencies --- 215.4008 404.7016 695.3785 Diagonal vibrational polarizability: 4.3743872 5.1829948 21.5748501 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 -- 215.4008 404.7016 695.3785 Red. masses -- 2.8368 2.9003 6.8747 Frc consts -- 0.0775 0.2799 1.9586 IR Inten -- 31.2875 0.0000 0.7709 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.20 0.00 0.00 0.15 -0.01 0.37 0.00 2 6 0.00 0.00 -0.20 0.00 0.00 0.00 -0.28 0.00 0.00 3 1 -0.41 0.00 -0.46 0.00 0.06 0.00 -0.36 0.00 -0.03 4 1 0.42 0.00 -0.46 0.00 -0.06 0.00 -0.36 0.00 0.03 5 8 0.00 0.00 0.20 0.00 0.00 -0.15 -0.01 -0.37 0.00 6 6 0.00 0.00 -0.11 0.00 0.00 -0.24 0.20 0.02 0.00 7 1 0.00 0.00 -0.21 0.00 0.00 -0.65 -0.20 -0.34 0.00 8 6 0.00 0.00 -0.11 0.00 0.00 0.24 0.20 -0.02 0.00 9 1 0.00 0.00 -0.21 0.00 0.00 0.65 -0.20 0.34 0.00 4 5 6 A A A Frequencies -- 793.4536 797.9126 826.1575 Red. masses -- 1.5051 8.3758 1.1867 Frc consts -- 0.5583 3.1419 0.4772 IR Inten -- 0.0000 5.4009 81.1494 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 -0.01 0.23 0.17 0.00 0.00 0.00 0.02 2 6 0.00 0.00 0.00 0.00 0.26 0.00 0.00 0.00 0.01 3 1 0.00 0.01 0.00 0.00 -0.10 0.00 -0.01 0.00 0.01 4 1 0.00 -0.01 0.00 0.00 -0.10 0.00 0.01 0.00 0.01 5 8 0.00 0.00 0.01 -0.23 0.17 0.00 0.00 0.00 0.02 6 6 0.00 0.00 0.15 0.28 -0.33 0.00 0.00 0.00 -0.09 7 1 0.00 0.00 -0.69 0.31 -0.30 0.00 0.00 0.00 0.70 8 6 0.00 0.00 -0.15 -0.28 -0.33 0.00 0.00 0.00 -0.09 9 1 0.00 0.00 0.69 -0.31 -0.30 0.00 0.00 0.00 0.70 7 8 9 A A A Frequencies -- 977.4195 987.9120 1023.2567 Red. masses -- 2.3186 1.4895 1.0389 Frc consts -- 1.3051 0.8565 0.6409 IR Inten -- 79.1319 2.8863 0.0005 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 -0.15 0.00 0.00 0.00 -0.05 0.00 0.00 -0.03 2 6 0.00 0.24 0.00 0.00 0.00 0.19 0.00 0.00 0.00 3 1 0.00 0.36 0.00 -0.64 0.00 -0.27 0.00 0.71 0.00 4 1 0.00 0.36 0.00 0.64 0.00 -0.27 0.00 -0.71 0.00 5 8 0.01 -0.15 0.00 0.00 0.00 -0.05 0.00 0.00 0.03 6 6 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 7 1 0.42 0.38 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 8 6 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 9 1 -0.42 0.38 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 10 11 12 A A A Frequencies -- 1046.0309 1047.2374 1121.2961 Red. masses -- 2.1331 6.2688 2.4506 Frc consts -- 1.3751 4.0506 1.8154 IR Inten -- 27.2479 57.7987 2.1750 Atom AN X Y Z X Y Z X Y Z 1 8 -0.07 0.07 0.00 -0.24 0.06 0.00 0.04 0.15 0.00 2 6 0.28 0.00 0.00 -0.01 -0.27 0.00 0.12 0.00 0.00 3 1 0.24 0.00 0.02 -0.01 0.36 0.00 0.15 0.00 0.04 4 1 0.24 0.00 -0.02 -0.01 0.35 0.00 0.15 0.00 -0.04 5 8 -0.07 -0.06 0.00 0.25 0.07 0.00 0.04 -0.15 0.00 6 6 -0.02 -0.02 0.00 0.34 0.01 0.00 -0.16 0.01 0.00 7 1 -0.46 -0.42 0.00 0.39 0.15 0.00 0.37 0.53 0.00 8 6 -0.03 0.02 0.00 -0.34 0.00 0.00 -0.16 -0.01 0.00 9 1 -0.46 0.43 0.00 -0.36 0.12 0.00 0.37 -0.53 0.00 13 14 15 A A A Frequencies -- 1181.1799 1197.7607 1284.5579 Red. masses -- 3.2805 1.2763 1.1297 Frc consts -- 2.6967 1.0788 1.0983 IR Inten -- 145.7456 2.6029 3.3361 Atom AN X Y Z X Y Z X Y Z 1 8 0.21 0.00 0.00 0.04 -0.05 0.00 -0.03 0.00 0.00 2 6 -0.15 0.00 0.00 0.00 0.01 0.00 -0.09 0.00 0.00 3 1 0.10 0.00 0.11 0.00 0.42 0.00 0.57 0.00 0.41 4 1 0.10 0.00 -0.11 0.00 0.42 0.00 0.57 0.00 -0.41 5 8 0.21 0.00 0.00 -0.04 -0.05 0.00 -0.03 0.00 0.00 6 6 -0.18 0.00 0.00 0.07 0.05 0.00 0.03 0.00 0.00 7 1 -0.51 -0.35 0.00 -0.40 -0.39 0.00 0.04 0.02 0.00 8 6 -0.18 0.00 0.00 -0.07 0.05 0.00 0.03 0.00 0.00 9 1 -0.52 0.35 0.00 0.40 -0.39 0.00 0.04 -0.02 0.00 16 17 18 A A A Frequencies -- 1307.0279 1699.0236 2659.2811 Red. masses -- 1.6731 7.5826 1.0965 Frc consts -- 1.6840 12.8963 4.5687 IR Inten -- 27.1996 18.4925 39.0262 Atom AN X Y Z X Y Z X Y Z 1 8 -0.06 -0.05 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 2 6 0.00 0.15 0.00 0.03 0.00 0.00 0.00 0.00 0.09 3 1 0.00 -0.63 0.00 0.02 0.00 -0.02 0.40 0.00 -0.58 4 1 0.00 -0.63 0.00 0.02 0.00 0.02 -0.40 0.00 -0.58 5 8 0.06 -0.05 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 6 6 0.09 0.06 0.00 0.02 0.55 0.00 0.00 0.00 0.00 7 1 -0.19 -0.19 0.00 -0.38 0.24 0.00 0.00 0.00 0.00 8 6 -0.09 0.06 0.00 0.02 -0.55 0.00 0.00 0.00 0.00 9 1 0.19 -0.19 0.00 -0.38 -0.24 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 2696.8748 2770.7660 2784.5538 Red. masses -- 1.0398 1.0757 1.0954 Frc consts -- 4.4556 4.8657 5.0042 IR Inten -- 32.7762 236.6909 131.3331 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.37 0.00 0.60 0.00 0.00 0.00 0.01 0.00 -0.02 4 1 -0.37 0.00 -0.60 0.00 0.00 0.00 0.01 0.00 0.02 5 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.03 0.04 0.00 0.04 -0.05 0.00 7 1 -0.02 0.02 0.00 0.49 -0.51 0.00 -0.49 0.51 0.00 8 6 0.00 0.00 0.00 0.03 0.04 0.00 0.04 0.05 0.00 9 1 -0.02 -0.02 0.00 -0.49 -0.51 0.00 -0.49 -0.51 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 72.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 207.80659 215.66405 410.93384 X -0.00006 1.00000 0.00001 Y 1.00000 0.00006 -0.00001 Z 0.00001 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.41680 0.40161 0.21077 Rotational constants (GHZ): 8.68472 8.36830 4.39180 Zero-point vibrational energy 164589.3 (Joules/Mol) 39.33779 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 309.91 582.27 1000.49 1141.60 1148.02 (Kelvin) 1188.65 1406.29 1421.38 1472.24 1505.00 1506.74 1613.29 1699.45 1723.31 1848.19 1880.52 2444.51 3826.11 3880.20 3986.51 4006.35 Zero-point correction= 0.062689 (Hartree/Particle) Thermal correction to Energy= 0.066965 Thermal correction to Enthalpy= 0.067909 Thermal correction to Gibbs Free Energy= 0.035756 Sum of electronic and zero-point Energies= -0.025343 Sum of electronic and thermal Energies= -0.021066 Sum of electronic and thermal Enthalpies= -0.020122 Sum of electronic and thermal Free Energies= -0.052276 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 42.021 14.831 67.673 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.425 Vibrational 40.244 8.869 4.509 Vibration 1 0.645 1.818 1.997 Vibration 2 0.770 1.460 0.946 Q Log10(Q) Ln(Q) Total Bot 0.357764D-16 -16.446404 -37.869244 Total V=0 0.244546D+13 12.388361 28.525255 Vib (Bot) 0.306549D-28 -28.513500 -65.654759 Vib (Bot) 1 0.920059D+00 -0.036184 -0.083317 Vib (Bot) 2 0.438894D+00 -0.357641 -0.823498 Vib (V=0) 0.209539D+01 0.321265 0.739739 Vib (V=0) 1 0.154714D+01 0.189531 0.436410 Vib (V=0) 2 0.116530D+01 0.066439 0.152981 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.485793D+05 4.686451 10.790952 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000020537 -0.000029915 -0.000009891 2 6 -0.000037292 0.000033611 -0.000013289 3 1 0.000011489 -0.000006806 0.000006752 4 1 0.000013507 -0.000003658 0.000009882 5 8 -0.000008793 -0.000021615 -0.000007996 6 6 -0.000046150 0.000122353 0.000032946 7 1 0.000010805 -0.000024151 -0.000015257 8 6 0.000044002 -0.000063865 -0.000006890 9 1 -0.000008106 -0.000005954 0.000003742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122353 RMS 0.000033628 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000072562 RMS 0.000016048 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 --- 0.00541 0.00919 0.02380 0.02708 0.05656 Eigenvalues --- 0.07576 0.07802 0.08288 0.08823 0.09278 Eigenvalues --- 0.18556 0.23973 0.25099 0.25625 0.27010 Eigenvalues --- 0.27873 0.30409 0.33115 0.34810 0.43315 Eigenvalues --- 0.69015 Angle between quadratic step and forces= 69.18 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023740 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75655 0.00000 0.00000 0.00000 0.00000 2.75655 R2 2.65126 -0.00002 0.00000 -0.00014 -0.00014 2.65111 R3 2.07397 0.00000 0.00000 0.00001 0.00001 2.07398 R4 2.07406 -0.00002 0.00000 -0.00008 -0.00008 2.07398 R5 2.75647 0.00002 0.00000 0.00008 0.00008 2.75655 R6 2.65106 0.00002 0.00000 0.00005 0.00005 2.65111 R7 2.01896 -0.00001 0.00000 -0.00004 -0.00004 2.01892 R8 2.54253 0.00007 0.00000 0.00013 0.00013 2.54266 R9 2.01894 0.00000 0.00000 -0.00003 -0.00003 2.01892 A1 1.85491 0.00002 0.00000 0.00005 0.00005 1.85496 A2 1.89224 0.00000 0.00000 -0.00001 -0.00001 1.89223 A3 1.89222 0.00000 0.00000 0.00001 0.00001 1.89223 A4 1.85382 0.00000 0.00000 -0.00002 -0.00002 1.85380 A5 2.03301 0.00001 0.00000 0.00019 0.00019 2.03320 A6 1.89236 -0.00001 0.00000 -0.00013 -0.00013 1.89223 A7 1.89228 -0.00001 0.00000 -0.00005 -0.00005 1.89223 A8 1.85496 0.00000 0.00000 0.00000 0.00000 1.85496 A9 1.96693 0.00003 0.00000 0.00032 0.00032 1.96725 A10 1.93050 0.00000 0.00000 0.00003 0.00003 1.93053 A11 2.38576 -0.00002 0.00000 -0.00035 -0.00035 2.38541 A12 1.93059 -0.00001 0.00000 -0.00006 -0.00006 1.93053 A13 1.96732 0.00000 0.00000 -0.00007 -0.00007 1.96725 A14 2.38528 0.00002 0.00000 0.00014 0.00014 2.38541 D1 2.03116 -0.00001 0.00000 -0.00075 -0.00075 2.03041 D2 -2.02990 0.00000 0.00000 -0.00051 -0.00051 -2.03041 D3 0.00058 0.00000 0.00000 -0.00058 -0.00058 0.00000 D4 -3.14146 0.00000 0.00000 -0.00013 -0.00013 3.14159 D5 -0.00040 0.00000 0.00000 0.00040 0.00040 0.00000 D6 -0.00055 0.00000 0.00000 0.00055 0.00055 0.00000 D7 -2.03105 0.00000 0.00000 0.00064 0.00064 -2.03041 D8 2.02988 0.00000 0.00000 0.00053 0.00053 2.03041 D9 0.00033 0.00000 0.00000 -0.00033 -0.00033 0.00000 D10 -3.14116 0.00000 0.00000 -0.00043 -0.00043 -3.14159 D11 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D12 3.14149 0.00000 0.00000 0.00010 0.00010 3.14159 D13 3.14093 0.00001 0.00000 0.00067 0.00067 -3.14159 D14 -0.00081 0.00001 0.00000 0.00081 0.00081 0.00000 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000747 0.001800 YES RMS Displacement 0.000237 0.001200 YES Predicted change in Energy=-3.515128D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4587 -DE/DX = 0.0 ! ! R2 R(1,6) 1.403 -DE/DX = 0.0 ! ! R3 R(2,3) 1.0975 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0975 -DE/DX = 0.0 ! ! R5 R(2,5) 1.4587 -DE/DX = 0.0 ! ! R6 R(5,8) 1.4029 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0684 -DE/DX = 0.0 ! ! R8 R(6,8) 1.3455 -DE/DX = 0.0001 ! ! R9 R(8,9) 1.0684 -DE/DX = 0.0 ! ! A1 A(2,1,6) 106.2786 -DE/DX = 0.0 ! ! A2 A(1,2,3) 108.4172 -DE/DX = 0.0 ! ! A3 A(1,2,4) 108.416 -DE/DX = 0.0 ! ! A4 A(1,2,5) 106.2159 -DE/DX = 0.0 ! ! A5 A(3,2,4) 116.4828 -DE/DX = 0.0 ! ! A6 A(3,2,5) 108.4242 -DE/DX = 0.0 ! ! A7 A(4,2,5) 108.4195 -DE/DX = 0.0 ! ! A8 A(2,5,8) 106.2816 -DE/DX = 0.0 ! ! A9 A(1,6,7) 112.6967 -DE/DX = 0.0 ! ! A10 A(1,6,8) 110.6092 -DE/DX = 0.0 ! ! A11 A(7,6,8) 136.694 -DE/DX = 0.0 ! ! A12 A(5,8,6) 110.6146 -DE/DX = 0.0 ! ! A13 A(5,8,9) 112.7192 -DE/DX = 0.0 ! ! A14 A(6,8,9) 136.6662 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 116.3769 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -116.3046 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 0.0331 -DE/DX = 0.0 ! ! D4 D(2,1,6,7) 180.0075 -DE/DX = 0.0 ! ! D5 D(2,1,6,8) -0.0229 -DE/DX = 0.0 ! ! D6 D(1,2,5,8) -0.0316 -DE/DX = 0.0 ! ! D7 D(3,2,5,8) -116.3706 -DE/DX = 0.0 ! ! D8 D(4,2,5,8) 116.3037 -DE/DX = 0.0 ! ! D9 D(2,5,8,6) 0.0187 -DE/DX = 0.0 ! ! D10 D(2,5,8,9) -179.9751 -DE/DX = 0.0 ! ! D11 D(1,6,8,5) 0.0027 -DE/DX = 0.0 ! ! D12 D(1,6,8,9) 179.9944 -DE/DX = 0.0 ! ! D13 D(7,6,8,5) -180.0382 -DE/DX = 0.0 ! ! D14 D(7,6,8,9) -0.0465 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-292|Freq|RPM6|ZDO|C3H4O2|CF1014|25-Jan-2017 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Tit le Card Required||0,1|O,-0.307594,1.166622,0.000151|C,-1.183269,-0.000 004,-0.000159|H,-1.761329,0.000097,0.932765|H,-1.760551,0.000016,-0.93 3622|O,-0.307621,-1.166595,0.000202|C,1.005567,0.672685,-0.000114|H,1. 738425,1.450098,0.00021|C,1.005468,-0.672765,-0.000049|H,1.738583,-1.4 49924,-0.000245||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0880313|RMSD =3.433e-010|RMSF=3.363e-005|ZeroPoint=0.0626888|Thermal=0.066965|Dipol e=0.1560293,-0.0000963,-0.0003779|DipoleDeriv=-0.9220884,0.545568,-0.0 001546,-0.1070102,-0.5394855,-0.0000453,-0.0000665,-0.0001906,-0.31684 68,0.5396467,0.000004,0.0003445,0.0000075,0.3746391,0.0000655,0.000340 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ONE TO SIT ON... AND THE OTHER TO THINK WITH... YOUR SUCCESS DEPENDS UPON WHICH END YOU USE THE MOST... IT'S A CASE OF HEADS YOU WIN TAILS YOU LOSE. SOURCE UNKNOWN(IT'S JUST AS WELL.) Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 25 16:50:05 2017.