Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8848. 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 20-Mar-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 2\dioxol e opt MO.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 -0.74303 0.01548 0. O -1.61838 1.18231 0. C -2.93162 0.68877 -0.0001 C -2.93201 -0.6567 0.00002 H -0.16521 0.01547 -0.93307 H -0.16542 0.01526 0.93325 H -3.66439 1.46628 0.00013 H -3.66504 -1.43396 0.00013 O -1.619 -1.15088 -0.00007 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(1,5) 1.0975 estimate D2E/DX2 ! ! R3 R(1,6) 1.0975 estimate D2E/DX2 ! ! R4 R(1,9) 1.4587 estimate D2E/DX2 ! ! R5 R(2,3) 1.4029 estimate D2E/DX2 ! ! R6 R(3,4) 1.3455 estimate D2E/DX2 ! ! R7 R(3,7) 1.0684 estimate D2E/DX2 ! ! R8 R(4,8) 1.0684 estimate D2E/DX2 ! ! R9 R(4,9) 1.4029 estimate D2E/DX2 ! ! A1 A(2,1,5) 108.4184 estimate D2E/DX2 ! ! A2 A(2,1,6) 108.4199 estimate D2E/DX2 ! ! A3 A(2,1,9) 106.2155 estimate D2E/DX2 ! ! A4 A(5,1,6) 116.477 estimate D2E/DX2 ! ! A5 A(5,1,9) 108.4285 estimate D2E/DX2 ! ! A6 A(6,1,9) 108.4168 estimate D2E/DX2 ! ! A7 A(1,2,3) 106.2799 estimate D2E/DX2 ! ! A8 A(2,3,4) 110.6139 estimate D2E/DX2 ! ! A9 A(2,3,7) 112.7064 estimate D2E/DX2 ! ! A10 A(4,3,7) 136.6797 estimate D2E/DX2 ! ! A11 A(3,4,8) 136.6944 estimate D2E/DX2 ! ! A12 A(3,4,9) 110.6079 estimate D2E/DX2 ! ! A13 A(8,4,9) 112.6977 estimate D2E/DX2 ! ! A14 A(1,9,4) 106.2828 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 116.3478 estimate D2E/DX2 ! ! D2 D(6,1,2,3) -116.3376 estimate D2E/DX2 ! ! D3 D(9,1,2,3) -0.0013 estimate D2E/DX2 ! ! D4 D(2,1,9,4) -0.0057 estimate D2E/DX2 ! ! D5 D(5,1,9,4) -116.348 estimate D2E/DX2 ! ! D6 D(6,1,9,4) 116.3327 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 0.0083 estimate D2E/DX2 ! ! D8 D(1,2,3,7) 179.9859 estimate D2E/DX2 ! ! D9 D(2,3,4,8) 179.9903 estimate D2E/DX2 ! ! D10 D(2,3,4,9) -0.0124 estimate D2E/DX2 ! ! D11 D(7,3,4,8) 0.0205 estimate D2E/DX2 ! ! D12 D(7,3,4,9) -179.9823 estimate D2E/DX2 ! ! D13 D(3,4,9,1) 0.0111 estimate D2E/DX2 ! ! D14 D(8,4,9,1) -179.9909 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 -0.743034 0.015480 0.000000 2 8 0 -1.618380 1.182306 -0.000001 3 6 0 -2.931616 0.688768 -0.000104 4 6 0 -2.932010 -0.656702 0.000018 5 1 0 -0.165211 0.015471 -0.933070 6 1 0 -0.165424 0.015261 0.933251 7 1 0 -3.664391 1.466275 0.000129 8 1 0 -3.665037 -1.433962 0.000130 9 8 0 -1.618996 -1.150877 -0.000075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.458669 0.000000 3 C 2.289805 1.402914 0.000000 4 C 2.289857 2.259994 1.345470 0.000000 5 H 1.097497 2.084184 2.996123 2.996272 0.000000 6 H 1.097539 2.084235 2.996094 2.996074 1.866321 7 H 3.261769 2.065623 1.068399 2.245755 3.901276 8 H 3.261745 3.321696 2.245860 1.068392 3.901346 9 O 1.458663 2.333183 2.259926 1.402930 2.084308 6 7 8 9 6 H 0.000000 7 H 3.901145 0.000000 8 H 3.901058 2.900237 0.000000 9 O 2.084190 3.321615 2.065531 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 1.183256 -0.000303 0.000018 2 8 0 0.307910 1.166523 0.000017 3 6 0 -1.005326 0.672985 -0.000086 4 6 0 -1.005719 -0.672485 0.000036 5 1 0 1.761079 -0.000312 -0.933052 6 1 0 1.760867 -0.000522 0.933269 7 1 0 -1.738101 1.450492 0.000147 8 1 0 -1.738746 -1.449745 0.000148 9 8 0 0.307294 -1.166660 -0.000057 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6848168 8.3683615 4.3918383 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.236030172500 -0.000572818666 0.000033634141 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 O2 Shell 2 SP 6 bf 5 - 8 0.581865609007 2.204408861120 0.000032235744 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 C3 Shell 3 SP 6 bf 9 - 12 -1.899790039755 1.271757186896 -0.000162349356 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 C4 Shell 4 SP 6 bf 13 - 16 -1.900534421250 -1.270812368573 0.000068027157 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 3.327957679242 -0.000589348094 -1.763213487718 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 H6 Shell 6 S 6 bf 18 - 18 3.327555810092 -0.000986341769 1.763622342897 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 H7 Shell 7 S 6 bf 19 - 19 -3.284534990222 2.741032943464 0.000277389915 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -3.285754363851 -2.739621368430 0.000279317436 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 O9 Shell 9 SP 6 bf 21 - 24 0.580702090465 -2.204667346509 -0.000107415017 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 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 117.1038244397 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=888130. 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) = -0.880313458077E-01 A.U. after 14 cycles NFock= 13 Conv=0.35D-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 -- -1.18425 -1.07431 -0.98206 -0.88867 -0.81685 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 0.06923 0.09753 0.14994 Alpha virt. eigenvalues -- 0.16278 0.17400 0.18071 0.19874 0.20036 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18425 -1.07431 -0.98206 -0.88867 -0.81685 1 1 C 1S 0.32602 0.00000 -0.42043 0.48805 -0.00001 2 1PX -0.19676 -0.00007 -0.02624 0.12657 -0.00009 3 1PY 0.00006 -0.24422 0.00002 -0.00002 -0.29844 4 1PZ 0.00000 0.00000 0.00000 0.00001 -0.00001 5 2 O 1S 0.48037 -0.62726 -0.15194 -0.36155 -0.13933 6 1PX -0.07061 0.06798 -0.26704 0.16026 -0.40037 7 1PY -0.21671 0.09021 0.05783 -0.17376 0.06496 8 1PZ -0.00001 0.00001 0.00000 0.00001 -0.00001 9 3 C 1S 0.30237 -0.15632 0.46785 0.20702 0.35749 10 1PX 0.18264 -0.14624 -0.06721 -0.16016 -0.01296 11 1PY -0.07677 -0.11877 -0.13139 -0.21933 0.26197 12 1PZ 0.00002 -0.00002 0.00003 0.00001 0.00003 13 4 C 1S 0.30235 0.15639 0.46784 0.20701 -0.35750 14 1PX 0.18267 0.14617 -0.06713 -0.16004 0.01309 15 1PY 0.07668 -0.11881 0.13143 0.21942 0.26198 16 1PZ -0.00001 -0.00001 -0.00001 0.00000 -0.00001 17 5 H 1S 0.09982 -0.00001 -0.19038 0.25363 -0.00003 18 6 H 1S 0.09982 0.00000 -0.19037 0.25361 0.00000 19 7 H 1S 0.06462 -0.06342 0.19137 0.07322 0.27373 20 8 H 1S 0.06461 0.06346 0.19135 0.07318 -0.27376 21 9 O 1S 0.48033 0.62727 -0.15200 -0.36156 0.13933 22 1PX -0.07049 -0.06795 -0.26707 0.16035 0.40040 23 1PY 0.21674 0.09026 -0.05770 0.17367 0.06478 24 1PZ 0.00002 0.00002 0.00000 0.00001 -0.00001 6 7 8 9 10 O O O O O Eigenvalues -- -0.66273 -0.63578 -0.58503 -0.58047 -0.50999 1 1 C 1S -0.12185 -0.00002 -0.15392 0.00014 0.07272 2 1PX -0.32932 -0.00010 -0.33039 0.00047 -0.40823 3 1PY 0.00010 -0.00007 0.00045 0.37329 0.00023 4 1PZ -0.00006 0.59807 -0.00003 0.00006 -0.00012 5 2 O 1S -0.18844 0.00000 0.17706 -0.08021 -0.14008 6 1PX -0.04356 -0.00003 0.44672 0.36579 -0.00744 7 1PY -0.33248 -0.00004 0.02674 -0.12130 -0.33879 8 1PZ -0.00006 0.40557 0.00006 0.00009 -0.00009 9 3 C 1S -0.10196 -0.00006 0.01691 0.19199 -0.04037 10 1PX 0.26812 0.00003 -0.32751 -0.33085 -0.09687 11 1PY -0.29021 -0.00001 -0.22247 0.13415 0.42779 12 1PZ -0.00006 0.21992 0.00001 0.00004 0.00004 13 4 C 1S -0.10195 0.00000 0.01656 -0.19205 -0.04047 14 1PX 0.26826 0.00002 -0.32671 0.33160 -0.09716 15 1PY 0.29006 0.00000 0.22290 0.13361 -0.42774 16 1PZ -0.00007 0.21991 -0.00001 -0.00004 0.00012 17 5 H 1S -0.18073 -0.32913 -0.20744 0.00021 -0.12900 18 6 H 1S -0.18074 0.32909 -0.20741 0.00023 -0.12909 19 7 H 1S -0.30207 -0.00003 0.04900 0.33244 0.26280 20 8 H 1S -0.30205 0.00000 0.04830 -0.33259 0.26280 21 9 O 1S -0.18845 -0.00006 0.17718 0.07992 -0.13992 22 1PX -0.04342 0.00003 0.44594 -0.36675 -0.00724 23 1PY 0.33250 0.00006 -0.02715 -0.12113 0.33836 24 1PZ -0.00005 0.40556 -0.00007 0.00000 0.00008 11 12 13 14 15 O O O O V Eigenvalues -- -0.49666 -0.47087 -0.46539 -0.32463 0.02395 1 1 C 1S 0.00004 -0.00003 -0.00003 0.00000 0.00000 2 1PX -0.00018 0.00006 0.00002 -0.00001 0.00001 3 1PY -0.23905 0.00004 0.00002 -0.00001 -0.00017 4 1PZ -0.00006 -0.41920 -0.00009 -0.13228 0.00000 5 2 O 1S 0.19793 -0.00001 0.00002 0.00001 0.00006 6 1PX 0.13544 -0.00003 0.00009 -0.00003 -0.00004 7 1PY 0.59995 -0.00002 0.00006 -0.00003 -0.00011 8 1PZ 0.00002 0.30006 -0.67748 0.48942 -0.20231 9 3 C 1S -0.07717 -0.00005 0.00005 0.00006 -0.00014 10 1PX -0.19895 0.00005 -0.00003 -0.00003 -0.00008 11 1PY 0.03543 -0.00008 -0.00005 0.00000 -0.00009 12 1PZ 0.00002 0.47716 -0.20219 -0.47320 0.67755 13 4 C 1S 0.07712 0.00001 0.00000 -0.00002 0.00001 14 1PX 0.19895 0.00005 0.00003 -0.00004 -0.00002 15 1PY 0.03501 0.00011 0.00008 -0.00007 -0.00005 16 1PZ 0.00000 0.47707 0.20241 -0.47321 -0.67755 17 5 H 1S 0.00000 0.30749 0.00007 0.16671 0.00001 18 6 H 1S -0.00006 -0.30751 -0.00007 -0.16674 0.00000 19 7 H 1S 0.08384 -0.00003 -0.00001 -0.00002 0.00010 20 8 H 1S -0.08367 -0.00005 -0.00005 0.00001 -0.00005 21 9 O 1S -0.19805 0.00003 0.00002 -0.00001 -0.00004 22 1PX -0.13521 0.00003 0.00003 0.00002 -0.00003 23 1PY 0.60026 -0.00007 -0.00008 0.00000 -0.00006 24 1PZ 0.00002 0.29976 0.67762 0.48942 0.20229 16 17 18 19 20 V V V V V Eigenvalues -- 0.04730 0.06923 0.09753 0.14994 0.16278 1 1 C 1S -0.00002 -0.31441 -0.27129 -0.00003 0.00007 2 1PX 0.00016 0.45162 0.45166 0.00011 0.00005 3 1PY 0.66793 -0.00016 -0.00009 0.43606 -0.12345 4 1PZ 0.00008 0.00006 0.00005 0.00007 0.00000 5 2 O 1S -0.19790 0.16542 -0.02500 0.03019 -0.02511 6 1PX -0.02142 -0.15103 0.40131 -0.41743 0.08881 7 1PY 0.31898 -0.41124 -0.14734 0.00773 -0.07907 8 1PZ -0.00003 -0.00002 0.00001 -0.00003 0.00002 9 3 C 1S 0.10336 -0.14863 0.12615 -0.32229 -0.43205 10 1PX 0.28658 -0.30146 0.35548 -0.33613 0.20764 11 1PY 0.16564 -0.09379 0.10676 -0.05547 0.45073 12 1PZ 0.00018 -0.00007 0.00003 -0.00005 -0.00010 13 4 C 1S -0.10336 -0.14855 0.12602 0.32227 0.43218 14 1PX -0.28659 -0.30143 0.35541 0.33616 -0.20737 15 1PY 0.16580 0.09395 -0.10697 -0.05564 0.45071 16 1PZ -0.00017 0.00008 -0.00007 -0.00002 -0.00002 17 5 H 1S 0.00004 0.08643 -0.06825 0.00005 -0.00008 18 6 H 1S 0.00000 0.08640 -0.06827 -0.00002 -0.00011 19 7 H 1S -0.12360 0.00945 0.13961 0.09876 0.21131 20 8 H 1S 0.12356 0.00940 0.13968 -0.09873 -0.21145 21 9 O 1S 0.19792 0.16540 -0.02498 -0.03020 0.02510 22 1PX 0.02153 -0.15082 0.40137 0.41746 -0.08878 23 1PY 0.31899 0.41128 0.14719 0.00753 -0.07901 24 1PZ 0.00008 0.00001 0.00000 -0.00002 0.00001 21 22 23 24 V V V V Eigenvalues -- 0.17400 0.18071 0.19874 0.20036 1 1 C 1S -0.50708 -0.00036 0.00013 0.07305 2 1PX -0.38875 -0.00037 -0.00004 -0.03508 3 1PY 0.00005 -0.00010 0.05724 -0.00010 4 1PZ -0.00053 0.67014 0.00000 -0.00001 5 2 O 1S -0.03116 -0.00002 -0.02844 -0.00182 6 1PX 0.07023 0.00007 0.00109 -0.08978 7 1PY 0.00995 0.00002 0.06915 0.05172 8 1PZ 0.00007 -0.07774 0.00001 0.00001 9 3 C 1S -0.00078 0.00002 -0.06097 -0.31069 10 1PX 0.06056 0.00006 0.30182 0.16465 11 1PY 0.00460 -0.00002 -0.40602 -0.30215 12 1PZ -0.00001 0.00878 -0.00007 -0.00009 13 4 C 1S -0.00066 -0.00003 0.05995 -0.31079 14 1PX 0.06047 0.00004 -0.30144 0.16570 15 1PY -0.00449 -0.00002 -0.40488 0.30356 16 1PZ -0.00002 0.00879 0.00008 0.00000 17 5 H 1S 0.53285 0.51936 -0.00006 -0.02588 18 6 H 1S 0.53360 -0.51859 -0.00005 -0.02586 19 7 H 1S 0.04314 0.00004 0.48434 0.51858 20 8 H 1S 0.04306 0.00004 -0.48262 0.52014 21 9 O 1S -0.03116 -0.00003 0.02842 -0.00190 22 1PX 0.07017 0.00002 -0.00135 -0.08983 23 1PY -0.01002 -0.00003 0.06896 -0.05191 24 1PZ 0.00006 -0.07774 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.13016 2 1PX 0.13991 0.87937 3 1PY -0.00004 -0.00005 0.69040 4 1PZ 0.00001 -0.00002 -0.00003 1.10182 5 2 O 1S 0.05912 -0.15113 0.23514 0.00000 1.85904 6 1PX 0.20707 -0.17770 0.41446 0.00001 0.09534 7 1PY -0.33601 0.51582 -0.46045 0.00001 0.25525 8 1PZ 0.00000 0.00001 -0.00001 0.10419 0.00002 9 3 C 1S 0.01965 -0.00203 0.04323 0.00000 0.08951 10 1PX 0.04056 0.00981 -0.07298 -0.00001 0.28320 11 1PY 0.04780 -0.02946 -0.01520 0.00000 0.10401 12 1PZ -0.00001 0.00002 0.00002 -0.01178 0.00001 13 4 C 1S 0.01964 -0.00205 -0.04324 0.00000 0.01902 14 1PX 0.04053 0.00987 0.07298 0.00001 -0.03943 15 1PY -0.04782 0.02946 -0.01526 0.00000 0.03299 16 1PZ -0.00001 0.00000 0.00000 -0.01178 -0.00001 17 5 H 1S 0.56188 0.39645 -0.00004 -0.69552 0.00114 18 6 H 1S 0.56185 0.39631 -0.00014 0.69562 0.00114 19 7 H 1S 0.04953 -0.06469 0.07582 0.00000 -0.00830 20 8 H 1S 0.04953 -0.06473 -0.07578 -0.00001 0.02525 21 9 O 1S 0.05913 -0.15126 -0.23507 -0.00003 0.02512 22 1PX 0.20726 -0.17817 -0.41461 -0.00005 0.05279 23 1PY 0.33592 -0.51597 -0.45996 -0.00008 -0.00376 24 1PZ 0.00001 -0.00002 -0.00003 0.10420 0.00001 6 7 8 9 10 6 1PX 1.24110 7 1PY 0.03594 1.38710 8 1PZ -0.00006 -0.00003 1.90606 9 3 C 1S -0.38958 -0.17376 -0.00005 1.12106 10 1PX -0.66120 -0.34797 -0.00007 -0.13656 0.84533 11 1PY -0.28731 0.00809 -0.00004 0.02742 -0.10782 12 1PZ -0.00003 -0.00001 0.27551 -0.00006 0.00001 13 4 C 1S -0.01401 0.06812 -0.00001 0.34079 -0.01652 14 1PX -0.04919 0.02500 -0.00002 -0.01624 0.16202 15 1PY 0.05085 0.03679 -0.00002 0.51348 -0.04193 16 1PZ 0.00001 -0.00001 -0.27278 -0.00014 0.00004 17 5 H 1S 0.00138 0.04301 0.08068 0.02759 0.04463 18 6 H 1S 0.00138 0.04301 -0.08069 0.02758 0.04463 19 7 H 1S 0.01642 0.03817 0.00000 0.62075 -0.51244 20 8 H 1S -0.06044 -0.04976 -0.00001 -0.03993 -0.02818 21 9 O 1S 0.05279 0.00373 0.00000 0.01901 -0.03944 22 1PX -0.02848 -0.03192 0.00000 -0.01405 -0.04923 23 1PY 0.03201 0.16156 0.00001 -0.06811 -0.02495 24 1PZ 0.00001 0.00000 0.06976 0.00004 -0.00002 11 12 13 14 15 11 1PY 0.97992 12 1PZ 0.00002 1.08169 13 4 C 1S -0.51350 0.00006 1.12108 14 1PX 0.04154 0.00006 -0.13659 0.84541 15 1PY -0.57224 0.00012 -0.02735 0.10789 0.97981 16 1PZ 0.00004 0.91799 0.00004 0.00001 0.00004 17 5 H 1S 0.01028 -0.00912 0.02758 0.04464 -0.01031 18 6 H 1S 0.01029 0.00912 0.02758 0.04463 -0.01030 19 7 H 1S 0.53966 0.00011 -0.03992 -0.02821 -0.03266 20 8 H 1S 0.03269 0.00000 0.62076 -0.51266 -0.53944 21 9 O 1S -0.03296 0.00001 0.08950 0.28316 -0.10415 22 1PX -0.05080 -0.00001 -0.38945 -0.66090 0.28763 23 1PY 0.03682 0.00000 0.17393 0.34831 0.00776 24 1PZ 0.00000 -0.27276 0.00002 0.00007 -0.00002 16 17 18 19 20 16 1PZ 1.08170 17 5 H 1S -0.00912 0.86708 18 6 H 1S 0.00912 -0.05558 0.86708 19 7 H 1S 0.00005 -0.00166 -0.00165 0.81073 20 8 H 1S 0.00005 -0.00166 -0.00165 0.02456 0.81072 21 9 O 1S -0.00002 0.00114 0.00114 0.02525 -0.00830 22 1PX 0.00006 0.00135 0.00135 -0.06041 0.01638 23 1PY -0.00003 -0.04302 -0.04301 0.04980 -0.03818 24 1PZ 0.27550 0.08069 -0.08070 -0.00002 -0.00001 21 22 23 24 21 9 O 1S 1.85904 22 1PX 0.09520 1.24107 23 1PY -0.25530 -0.03589 1.38715 24 1PZ -0.00002 0.00003 -0.00003 1.90607 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.13016 2 1PX 0.00000 0.87937 3 1PY 0.00000 0.00000 0.69040 4 1PZ 0.00000 0.00000 0.00000 1.10182 5 2 O 1S 0.00000 0.00000 0.00000 0.00000 1.85904 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.24110 7 1PY 0.00000 1.38710 8 1PZ 0.00000 0.00000 1.90606 9 3 C 1S 0.00000 0.00000 0.00000 1.12106 10 1PX 0.00000 0.00000 0.00000 0.00000 0.84533 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.97992 12 1PZ 0.00000 1.08169 13 4 C 1S 0.00000 0.00000 1.12108 14 1PX 0.00000 0.00000 0.00000 0.84541 15 1PY 0.00000 0.00000 0.00000 0.00000 0.97981 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.08170 17 5 H 1S 0.00000 0.86708 18 6 H 1S 0.00000 0.00000 0.86708 19 7 H 1S 0.00000 0.00000 0.00000 0.81073 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.81072 21 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 21 9 O 1S 1.85904 22 1PX 0.00000 1.24107 23 1PY 0.00000 0.00000 1.38715 24 1PZ 0.00000 0.00000 0.00000 1.90607 Gross orbital populations: 1 1 1 C 1S 1.13016 2 1PX 0.87937 3 1PY 0.69040 4 1PZ 1.10182 5 2 O 1S 1.85904 6 1PX 1.24110 7 1PY 1.38710 8 1PZ 1.90606 9 3 C 1S 1.12106 10 1PX 0.84533 11 1PY 0.97992 12 1PZ 1.08169 13 4 C 1S 1.12108 14 1PX 0.84541 15 1PY 0.97981 16 1PZ 1.08170 17 5 H 1S 0.86708 18 6 H 1S 0.86708 19 7 H 1S 0.81073 20 8 H 1S 0.81072 21 9 O 1S 1.85904 22 1PX 1.24107 23 1PY 1.38715 24 1PZ 1.90607 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.801747 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.393302 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.028002 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.028002 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.867079 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867082 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 H 0.810732 0.000000 0.000000 8 H 0.000000 0.810724 0.000000 9 O 0.000000 0.000000 6.393330 Mulliken charges: 1 1 C 0.198253 2 O -0.393302 3 C -0.028002 4 C -0.028002 5 H 0.132921 6 H 0.132918 7 H 0.189268 8 H 0.189276 9 O -0.393330 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.464093 2 O -0.393302 3 C 0.161266 4 C 0.161274 9 O -0.393330 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3966 Y= 0.0001 Z= 0.0005 Tot= 0.3966 N-N= 1.171038244397D+02 E-N=-1.997901625645D+02 KE=-1.523820768252D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.184249 -0.968074 2 O -1.074306 -0.819380 3 O -0.982060 -0.883928 4 O -0.888668 -0.756555 5 O -0.816847 -0.678281 6 O -0.662731 -0.555704 7 O -0.635776 -0.525233 8 O -0.585028 -0.417079 9 O -0.580468 -0.466686 10 O -0.509994 -0.395710 11 O -0.496655 -0.285014 12 O -0.470868 -0.400978 13 O -0.465392 -0.252208 14 O -0.324629 -0.214274 15 V 0.023953 -0.208789 16 V 0.047304 -0.141158 17 V 0.069225 -0.101640 18 V 0.097529 -0.085565 19 V 0.149940 -0.060793 20 V 0.162776 -0.154412 21 V 0.174000 -0.233454 22 V 0.180711 -0.205823 23 V 0.198744 -0.178655 24 V 0.200359 -0.206310 Total kinetic energy from orbitals=-1.523820768252D+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 0.000051132 0.000003769 0.000021267 2 8 -0.000007281 0.000001401 -0.000007909 3 6 -0.000029822 0.000073747 0.000030004 4 6 0.000015164 -0.000071669 -0.000009089 5 1 -0.000014912 -0.000010448 -0.000011836 6 1 -0.000015422 0.000002732 -0.000003370 7 1 0.000001922 -0.000016152 -0.000010774 8 1 -0.000010515 0.000026641 -0.000004114 9 8 0.000009733 -0.000010020 -0.000004179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073747 RMS 0.000025845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044364 RMS 0.000013128 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 0.02642 0.07754 Eigenvalues --- 0.10077 0.11301 0.11674 0.16000 0.16000 Eigenvalues --- 0.22530 0.23576 0.33956 0.33960 0.35168 Eigenvalues --- 0.36251 0.37433 0.37434 0.42872 0.44643 Eigenvalues --- 0.53534 RFO step: Lambda=-3.88304280D-08 EMin= 1.06231975D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012069 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75648 0.00002 0.00000 0.00006 0.00006 2.75654 R2 2.07397 0.00000 0.00000 0.00001 0.00001 2.07398 R3 2.07405 -0.00001 0.00000 -0.00003 -0.00003 2.07402 R4 2.75647 0.00001 0.00000 0.00003 0.00003 2.75650 R5 2.65112 0.00000 0.00000 0.00001 0.00001 2.65113 R6 2.54257 0.00004 0.00000 0.00008 0.00008 2.54265 R7 2.01898 -0.00001 0.00000 -0.00003 -0.00003 2.01895 R8 2.01897 -0.00001 0.00000 -0.00003 -0.00003 2.01894 R9 2.65115 0.00001 0.00000 0.00003 0.00003 2.65118 A1 1.89226 0.00000 0.00000 0.00000 0.00000 1.89226 A2 1.89228 0.00000 0.00000 -0.00002 -0.00002 1.89226 A3 1.85381 0.00000 0.00000 -0.00002 -0.00002 1.85380 A4 2.03291 0.00002 0.00000 0.00015 0.00015 2.03306 A5 1.89243 -0.00002 0.00000 -0.00016 -0.00016 1.89228 A6 1.89223 0.00000 0.00000 0.00003 0.00003 1.89226 A7 1.85493 0.00001 0.00000 0.00004 0.00004 1.85498 A8 1.93058 -0.00001 0.00000 -0.00006 -0.00006 1.93052 A9 1.96710 0.00002 0.00000 0.00009 0.00009 1.96719 A10 2.38551 0.00000 0.00000 -0.00003 -0.00003 2.38548 A11 2.38577 -0.00003 0.00000 -0.00018 -0.00018 2.38559 A12 1.93047 0.00001 0.00000 0.00004 0.00004 1.93051 A13 1.96695 0.00002 0.00000 0.00015 0.00015 1.96709 A14 1.85498 0.00000 0.00000 -0.00001 -0.00001 1.85498 D1 2.03065 -0.00001 0.00000 -0.00009 -0.00009 2.03056 D2 -2.03047 0.00000 0.00000 0.00009 0.00009 -2.03039 D3 -0.00002 0.00001 0.00000 0.00010 0.00010 0.00008 D4 -0.00010 0.00000 0.00000 0.00007 0.00007 -0.00002 D5 -2.03066 0.00000 0.00000 0.00015 0.00015 -2.03050 D6 2.03039 0.00000 0.00000 0.00006 0.00006 2.03044 D7 0.00015 -0.00001 0.00000 -0.00025 -0.00025 -0.00010 D8 3.14135 0.00000 0.00000 0.00016 0.00016 3.14150 D9 3.14142 0.00001 0.00000 0.00032 0.00032 -3.14144 D10 -0.00022 0.00001 0.00000 0.00031 0.00031 0.00009 D11 0.00036 -0.00001 0.00000 -0.00023 -0.00023 0.00013 D12 -3.14128 -0.00001 0.00000 -0.00024 -0.00024 -3.14152 D13 0.00019 0.00000 0.00000 -0.00023 -0.00023 -0.00004 D14 -3.14143 0.00000 0.00000 -0.00024 -0.00024 3.14151 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000369 0.001800 YES RMS Displacement 0.000121 0.001200 YES Predicted change in Energy=-1.941496D-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(1,5) 1.0975 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0975 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4587 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4029 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3455 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0684 -DE/DX = 0.0 ! ! R8 R(4,8) 1.0684 -DE/DX = 0.0 ! ! R9 R(4,9) 1.4029 -DE/DX = 0.0 ! ! A1 A(2,1,5) 108.4184 -DE/DX = 0.0 ! ! A2 A(2,1,6) 108.4199 -DE/DX = 0.0 ! ! A3 A(2,1,9) 106.2155 -DE/DX = 0.0 ! ! A4 A(5,1,6) 116.477 -DE/DX = 0.0 ! ! A5 A(5,1,9) 108.4285 -DE/DX = 0.0 ! ! A6 A(6,1,9) 108.4168 -DE/DX = 0.0 ! ! A7 A(1,2,3) 106.2799 -DE/DX = 0.0 ! ! A8 A(2,3,4) 110.6139 -DE/DX = 0.0 ! ! A9 A(2,3,7) 112.7064 -DE/DX = 0.0 ! ! A10 A(4,3,7) 136.6797 -DE/DX = 0.0 ! ! A11 A(3,4,8) 136.6944 -DE/DX = 0.0 ! ! A12 A(3,4,9) 110.6079 -DE/DX = 0.0 ! ! A13 A(8,4,9) 112.6977 -DE/DX = 0.0 ! ! A14 A(1,9,4) 106.2828 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 116.3478 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -116.3376 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -0.0013 -DE/DX = 0.0 ! ! D4 D(2,1,9,4) -0.0057 -DE/DX = 0.0 ! ! D5 D(5,1,9,4) -116.348 -DE/DX = 0.0 ! ! D6 D(6,1,9,4) 116.3327 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0083 -DE/DX = 0.0 ! ! D8 D(1,2,3,7) 179.9859 -DE/DX = 0.0 ! ! D9 D(2,3,4,8) -180.0097 -DE/DX = 0.0 ! ! D10 D(2,3,4,9) -0.0124 -DE/DX = 0.0 ! ! D11 D(7,3,4,8) 0.0205 -DE/DX = 0.0 ! ! D12 D(7,3,4,9) -179.9823 -DE/DX = 0.0 ! ! D13 D(3,4,9,1) 0.0111 -DE/DX = 0.0 ! ! D14 D(8,4,9,1) 180.0091 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.743034 0.015480 0.000000 2 8 0 -1.618380 1.182306 -0.000001 3 6 0 -2.931616 0.688768 -0.000104 4 6 0 -2.932010 -0.656702 0.000018 5 1 0 -0.165211 0.015471 -0.933070 6 1 0 -0.165424 0.015261 0.933251 7 1 0 -3.664391 1.466275 0.000129 8 1 0 -3.665037 -1.433962 0.000130 9 8 0 -1.618996 -1.150877 -0.000075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.458669 0.000000 3 C 2.289805 1.402914 0.000000 4 C 2.289857 2.259994 1.345470 0.000000 5 H 1.097497 2.084184 2.996123 2.996272 0.000000 6 H 1.097539 2.084235 2.996094 2.996074 1.866321 7 H 3.261769 2.065623 1.068399 2.245755 3.901276 8 H 3.261745 3.321696 2.245860 1.068392 3.901346 9 O 1.458663 2.333183 2.259926 1.402930 2.084308 6 7 8 9 6 H 0.000000 7 H 3.901145 0.000000 8 H 3.901058 2.900237 0.000000 9 O 2.084190 3.321615 2.065531 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 1.183256 -0.000303 0.000018 2 8 0 0.307910 1.166523 0.000017 3 6 0 -1.005326 0.672985 -0.000086 4 6 0 -1.005719 -0.672485 0.000036 5 1 0 1.761079 -0.000312 -0.933052 6 1 0 1.760867 -0.000522 0.933269 7 1 0 -1.738101 1.450492 0.000147 8 1 0 -1.738746 -1.449745 0.000148 9 8 0 0.307294 -1.166660 -0.000057 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6848168 8.3683615 4.3918383 1|1| IMPERIAL COLLEGE-CHWS-278|FOpt|RPM6|ZDO|C3H4O2|NW1315|20-Mar-2018 |0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.74303405,0.01547988,0.|O,-1.618 38021,1.18230595,-0.00000074|C,-2.93161583,0.68876797,-0.00010371|C,-2 .93200977,-0.65670189,0.0000182|H,-0.1652109,0.01547112,-0.93307019|H, -0.16542356,0.01526104,0.93325095|H,-3.66439128,1.46627523,0.00012899| H,-3.66503661,-1.43396212,0.00013001|O,-1.61899597,-1.15087669,-0.0000 7464||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0880313|RMSD=3.547e-009 |RMSF=2.584e-005|Dipole=-0.156023,0.0000292,0.0001929|PG=C01 [X(C3H4O2 )]||@ IT PROBABLY IS NOT POSSIBLE FOR A SCIENTIST TO INTERROGATE NATURE FROM A WHOLLY DISINTERESTED VIEWPOINT. EVEN IF HE HAS NO PARTICULAR AXE TO GRIND, HE IS LIKELY TO HAVE A DISTINCTIVE WAY OF VIEWING NATURE. -- JOHN LOSEE Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 20 11:42:18 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\nw1315\Labs Year 3\Transition States\Exercise 2\dioxole opt MO.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.74303405,0.01547988,0. O,0,-1.61838021,1.18230595,-0.00000074 C,0,-2.93161583,0.68876797,-0.00010371 C,0,-2.93200977,-0.65670189,0.0000182 H,0,-0.1652109,0.01547112,-0.93307019 H,0,-0.16542356,0.01526104,0.93325095 H,0,-3.66439128,1.46627523,0.00012899 H,0,-3.66503661,-1.43396212,0.00013001 O,0,-1.61899597,-1.15087669,-0.00007464 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(1,5) 1.0975 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0975 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4587 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4029 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3455 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0684 calculate D2E/DX2 analytically ! ! R8 R(4,8) 1.0684 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.4029 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 108.4184 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 108.4199 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 106.2155 calculate D2E/DX2 analytically ! ! A4 A(5,1,6) 116.477 calculate D2E/DX2 analytically ! ! A5 A(5,1,9) 108.4285 calculate D2E/DX2 analytically ! ! A6 A(6,1,9) 108.4168 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 106.2799 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 110.6139 calculate D2E/DX2 analytically ! ! A9 A(2,3,7) 112.7064 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 136.6797 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 136.6944 calculate D2E/DX2 analytically ! ! A12 A(3,4,9) 110.6079 calculate D2E/DX2 analytically ! ! A13 A(8,4,9) 112.6977 calculate D2E/DX2 analytically ! ! A14 A(1,9,4) 106.2828 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 116.3478 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,3) -116.3376 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) -0.0013 calculate D2E/DX2 analytically ! ! D4 D(2,1,9,4) -0.0057 calculate D2E/DX2 analytically ! ! D5 D(5,1,9,4) -116.348 calculate D2E/DX2 analytically ! ! D6 D(6,1,9,4) 116.3327 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 0.0083 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,7) 179.9859 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,8) 179.9903 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,9) -0.0124 calculate D2E/DX2 analytically ! ! D11 D(7,3,4,8) 0.0205 calculate D2E/DX2 analytically ! ! D12 D(7,3,4,9) -179.9823 calculate D2E/DX2 analytically ! ! D13 D(3,4,9,1) 0.0111 calculate D2E/DX2 analytically ! ! D14 D(8,4,9,1) -179.9909 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.743034 0.015480 0.000000 2 8 0 -1.618380 1.182306 -0.000001 3 6 0 -2.931616 0.688768 -0.000104 4 6 0 -2.932010 -0.656702 0.000018 5 1 0 -0.165211 0.015471 -0.933070 6 1 0 -0.165424 0.015261 0.933251 7 1 0 -3.664391 1.466275 0.000129 8 1 0 -3.665037 -1.433962 0.000130 9 8 0 -1.618996 -1.150877 -0.000075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.458669 0.000000 3 C 2.289805 1.402914 0.000000 4 C 2.289857 2.259994 1.345470 0.000000 5 H 1.097497 2.084184 2.996123 2.996272 0.000000 6 H 1.097539 2.084235 2.996094 2.996074 1.866321 7 H 3.261769 2.065623 1.068399 2.245755 3.901276 8 H 3.261745 3.321696 2.245860 1.068392 3.901346 9 O 1.458663 2.333183 2.259926 1.402930 2.084308 6 7 8 9 6 H 0.000000 7 H 3.901145 0.000000 8 H 3.901058 2.900237 0.000000 9 O 2.084190 3.321615 2.065531 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 1.183256 -0.000303 0.000018 2 8 0 0.307910 1.166523 0.000017 3 6 0 -1.005326 0.672985 -0.000086 4 6 0 -1.005719 -0.672485 0.000036 5 1 0 1.761079 -0.000312 -0.933052 6 1 0 1.760867 -0.000522 0.933269 7 1 0 -1.738101 1.450492 0.000147 8 1 0 -1.738746 -1.449745 0.000148 9 8 0 0.307294 -1.166660 -0.000057 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6848168 8.3683615 4.3918383 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.236030172500 -0.000572818666 0.000033634141 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 O2 Shell 2 SP 6 bf 5 - 8 0.581865609007 2.204408861120 0.000032235744 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 C3 Shell 3 SP 6 bf 9 - 12 -1.899790039755 1.271757186896 -0.000162349356 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 C4 Shell 4 SP 6 bf 13 - 16 -1.900534421250 -1.270812368573 0.000068027157 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 3.327957679242 -0.000589348094 -1.763213487718 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 H6 Shell 6 S 6 bf 18 - 18 3.327555810092 -0.000986341769 1.763622342897 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 H7 Shell 7 S 6 bf 19 - 19 -3.284534990222 2.741032943464 0.000277389915 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -3.285754363851 -2.739621368430 0.000279317436 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 O9 Shell 9 SP 6 bf 21 - 24 0.580702090465 -2.204667346509 -0.000107415017 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 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 117.1038244397 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\nw1315\Labs Year 3\Transition States\Exercise 2\dioxole opt MO.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=888130. 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) = -0.880313458077E-01 A.U. after 2 cycles NFock= 1 Conv=0.33D-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=4.93D-08 NDo= 30 LinEq1: Iter= 9 NonCon= 0 RMS=9.24D-10 Max=4.32D-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 -- -1.18425 -1.07431 -0.98206 -0.88867 -0.81685 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 0.06923 0.09753 0.14994 Alpha virt. eigenvalues -- 0.16278 0.17400 0.18071 0.19874 0.20036 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18425 -1.07431 -0.98206 -0.88867 -0.81685 1 1 C 1S 0.32602 0.00000 -0.42043 0.48805 -0.00001 2 1PX -0.19676 -0.00007 -0.02624 0.12657 -0.00009 3 1PY 0.00006 -0.24422 0.00002 -0.00002 -0.29844 4 1PZ 0.00000 0.00000 0.00000 0.00001 -0.00001 5 2 O 1S 0.48037 -0.62726 -0.15194 -0.36155 -0.13933 6 1PX -0.07061 0.06798 -0.26704 0.16026 -0.40037 7 1PY -0.21671 0.09021 0.05783 -0.17376 0.06496 8 1PZ -0.00001 0.00001 0.00000 0.00001 -0.00001 9 3 C 1S 0.30237 -0.15632 0.46785 0.20702 0.35749 10 1PX 0.18264 -0.14624 -0.06721 -0.16016 -0.01296 11 1PY -0.07677 -0.11877 -0.13139 -0.21933 0.26197 12 1PZ 0.00002 -0.00002 0.00003 0.00001 0.00003 13 4 C 1S 0.30235 0.15639 0.46784 0.20701 -0.35750 14 1PX 0.18267 0.14617 -0.06713 -0.16004 0.01309 15 1PY 0.07668 -0.11881 0.13143 0.21942 0.26198 16 1PZ -0.00001 -0.00001 -0.00001 0.00000 -0.00001 17 5 H 1S 0.09982 -0.00001 -0.19038 0.25363 -0.00003 18 6 H 1S 0.09982 0.00000 -0.19037 0.25361 0.00000 19 7 H 1S 0.06462 -0.06342 0.19137 0.07322 0.27373 20 8 H 1S 0.06461 0.06346 0.19135 0.07318 -0.27376 21 9 O 1S 0.48033 0.62727 -0.15200 -0.36156 0.13933 22 1PX -0.07049 -0.06795 -0.26707 0.16035 0.40040 23 1PY 0.21674 0.09026 -0.05770 0.17367 0.06478 24 1PZ 0.00002 0.00002 0.00000 0.00001 -0.00001 6 7 8 9 10 O O O O O Eigenvalues -- -0.66273 -0.63578 -0.58503 -0.58047 -0.50999 1 1 C 1S -0.12185 -0.00002 -0.15392 0.00014 0.07272 2 1PX -0.32932 -0.00010 -0.33039 0.00047 -0.40823 3 1PY 0.00010 -0.00007 0.00045 0.37329 0.00023 4 1PZ -0.00006 0.59807 -0.00003 0.00006 -0.00012 5 2 O 1S -0.18844 0.00000 0.17706 -0.08021 -0.14008 6 1PX -0.04356 -0.00003 0.44672 0.36579 -0.00744 7 1PY -0.33248 -0.00004 0.02674 -0.12130 -0.33879 8 1PZ -0.00006 0.40557 0.00006 0.00009 -0.00009 9 3 C 1S -0.10196 -0.00006 0.01691 0.19199 -0.04037 10 1PX 0.26812 0.00003 -0.32751 -0.33085 -0.09687 11 1PY -0.29021 -0.00001 -0.22247 0.13415 0.42779 12 1PZ -0.00006 0.21992 0.00001 0.00004 0.00004 13 4 C 1S -0.10195 0.00000 0.01656 -0.19205 -0.04047 14 1PX 0.26826 0.00002 -0.32671 0.33160 -0.09716 15 1PY 0.29006 0.00000 0.22290 0.13361 -0.42774 16 1PZ -0.00007 0.21991 -0.00001 -0.00004 0.00012 17 5 H 1S -0.18073 -0.32913 -0.20744 0.00021 -0.12900 18 6 H 1S -0.18074 0.32909 -0.20741 0.00023 -0.12909 19 7 H 1S -0.30207 -0.00003 0.04900 0.33244 0.26280 20 8 H 1S -0.30205 0.00000 0.04830 -0.33259 0.26280 21 9 O 1S -0.18845 -0.00006 0.17718 0.07992 -0.13992 22 1PX -0.04342 0.00003 0.44594 -0.36675 -0.00724 23 1PY 0.33250 0.00006 -0.02715 -0.12113 0.33836 24 1PZ -0.00005 0.40556 -0.00007 0.00000 0.00008 11 12 13 14 15 O O O O V Eigenvalues -- -0.49666 -0.47087 -0.46539 -0.32463 0.02395 1 1 C 1S 0.00004 -0.00003 -0.00003 0.00000 0.00000 2 1PX -0.00018 0.00006 0.00002 -0.00001 0.00001 3 1PY -0.23905 0.00004 0.00002 -0.00001 -0.00017 4 1PZ -0.00006 -0.41920 -0.00009 -0.13228 0.00000 5 2 O 1S 0.19793 -0.00001 0.00002 0.00001 0.00006 6 1PX 0.13544 -0.00003 0.00009 -0.00003 -0.00004 7 1PY 0.59995 -0.00002 0.00006 -0.00003 -0.00011 8 1PZ 0.00002 0.30006 -0.67748 0.48942 -0.20231 9 3 C 1S -0.07717 -0.00005 0.00005 0.00006 -0.00014 10 1PX -0.19895 0.00005 -0.00003 -0.00003 -0.00008 11 1PY 0.03543 -0.00008 -0.00005 0.00000 -0.00009 12 1PZ 0.00002 0.47716 -0.20219 -0.47320 0.67755 13 4 C 1S 0.07712 0.00001 0.00000 -0.00002 0.00001 14 1PX 0.19895 0.00005 0.00003 -0.00004 -0.00002 15 1PY 0.03501 0.00011 0.00008 -0.00007 -0.00005 16 1PZ 0.00000 0.47707 0.20241 -0.47321 -0.67755 17 5 H 1S 0.00000 0.30749 0.00007 0.16671 0.00001 18 6 H 1S -0.00006 -0.30751 -0.00007 -0.16674 0.00000 19 7 H 1S 0.08384 -0.00003 -0.00001 -0.00002 0.00010 20 8 H 1S -0.08367 -0.00005 -0.00005 0.00001 -0.00005 21 9 O 1S -0.19805 0.00003 0.00002 -0.00001 -0.00004 22 1PX -0.13521 0.00003 0.00003 0.00002 -0.00003 23 1PY 0.60026 -0.00007 -0.00008 0.00000 -0.00006 24 1PZ 0.00002 0.29976 0.67762 0.48942 0.20229 16 17 18 19 20 V V V V V Eigenvalues -- 0.04730 0.06923 0.09753 0.14994 0.16278 1 1 C 1S -0.00002 -0.31441 -0.27129 -0.00003 0.00007 2 1PX 0.00016 0.45162 0.45166 0.00011 0.00005 3 1PY 0.66793 -0.00016 -0.00009 0.43606 -0.12345 4 1PZ 0.00008 0.00006 0.00005 0.00007 0.00000 5 2 O 1S -0.19790 0.16542 -0.02500 0.03019 -0.02511 6 1PX -0.02142 -0.15103 0.40131 -0.41743 0.08881 7 1PY 0.31898 -0.41124 -0.14734 0.00773 -0.07907 8 1PZ -0.00003 -0.00002 0.00001 -0.00003 0.00002 9 3 C 1S 0.10336 -0.14863 0.12615 -0.32229 -0.43205 10 1PX 0.28658 -0.30146 0.35548 -0.33613 0.20764 11 1PY 0.16564 -0.09379 0.10676 -0.05547 0.45073 12 1PZ 0.00018 -0.00007 0.00003 -0.00005 -0.00010 13 4 C 1S -0.10336 -0.14855 0.12602 0.32227 0.43218 14 1PX -0.28659 -0.30143 0.35541 0.33616 -0.20737 15 1PY 0.16580 0.09395 -0.10697 -0.05564 0.45071 16 1PZ -0.00017 0.00008 -0.00007 -0.00002 -0.00002 17 5 H 1S 0.00004 0.08643 -0.06825 0.00005 -0.00008 18 6 H 1S 0.00000 0.08640 -0.06827 -0.00002 -0.00011 19 7 H 1S -0.12360 0.00945 0.13961 0.09876 0.21131 20 8 H 1S 0.12356 0.00940 0.13968 -0.09873 -0.21145 21 9 O 1S 0.19792 0.16540 -0.02498 -0.03020 0.02510 22 1PX 0.02153 -0.15082 0.40137 0.41746 -0.08878 23 1PY 0.31899 0.41128 0.14719 0.00753 -0.07901 24 1PZ 0.00008 0.00001 0.00000 -0.00002 0.00001 21 22 23 24 V V V V Eigenvalues -- 0.17400 0.18071 0.19874 0.20036 1 1 C 1S -0.50708 -0.00036 0.00013 0.07305 2 1PX -0.38875 -0.00037 -0.00004 -0.03508 3 1PY 0.00005 -0.00010 0.05724 -0.00010 4 1PZ -0.00053 0.67014 0.00000 -0.00001 5 2 O 1S -0.03116 -0.00002 -0.02844 -0.00182 6 1PX 0.07023 0.00007 0.00109 -0.08978 7 1PY 0.00995 0.00002 0.06915 0.05172 8 1PZ 0.00007 -0.07774 0.00001 0.00001 9 3 C 1S -0.00078 0.00002 -0.06097 -0.31069 10 1PX 0.06056 0.00006 0.30182 0.16465 11 1PY 0.00460 -0.00002 -0.40602 -0.30215 12 1PZ -0.00001 0.00878 -0.00007 -0.00009 13 4 C 1S -0.00066 -0.00003 0.05995 -0.31079 14 1PX 0.06047 0.00004 -0.30144 0.16570 15 1PY -0.00449 -0.00002 -0.40488 0.30356 16 1PZ -0.00002 0.00879 0.00008 0.00000 17 5 H 1S 0.53285 0.51936 -0.00006 -0.02588 18 6 H 1S 0.53360 -0.51859 -0.00005 -0.02586 19 7 H 1S 0.04314 0.00004 0.48434 0.51858 20 8 H 1S 0.04306 0.00004 -0.48262 0.52014 21 9 O 1S -0.03116 -0.00003 0.02842 -0.00190 22 1PX 0.07017 0.00002 -0.00135 -0.08983 23 1PY -0.01002 -0.00003 0.06896 -0.05191 24 1PZ 0.00006 -0.07774 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.13016 2 1PX 0.13991 0.87937 3 1PY -0.00004 -0.00005 0.69040 4 1PZ 0.00001 -0.00002 -0.00003 1.10182 5 2 O 1S 0.05912 -0.15113 0.23514 0.00000 1.85904 6 1PX 0.20707 -0.17770 0.41446 0.00001 0.09534 7 1PY -0.33601 0.51582 -0.46045 0.00001 0.25525 8 1PZ 0.00000 0.00001 -0.00001 0.10419 0.00002 9 3 C 1S 0.01965 -0.00203 0.04323 0.00000 0.08951 10 1PX 0.04056 0.00981 -0.07298 -0.00001 0.28320 11 1PY 0.04780 -0.02946 -0.01520 0.00000 0.10401 12 1PZ -0.00001 0.00002 0.00002 -0.01178 0.00001 13 4 C 1S 0.01964 -0.00205 -0.04324 0.00000 0.01902 14 1PX 0.04053 0.00987 0.07298 0.00001 -0.03943 15 1PY -0.04782 0.02946 -0.01526 0.00000 0.03299 16 1PZ -0.00001 0.00000 0.00000 -0.01178 -0.00001 17 5 H 1S 0.56188 0.39645 -0.00004 -0.69552 0.00114 18 6 H 1S 0.56185 0.39631 -0.00014 0.69562 0.00114 19 7 H 1S 0.04953 -0.06469 0.07582 0.00000 -0.00830 20 8 H 1S 0.04953 -0.06473 -0.07578 -0.00001 0.02525 21 9 O 1S 0.05913 -0.15126 -0.23507 -0.00003 0.02512 22 1PX 0.20726 -0.17817 -0.41461 -0.00005 0.05279 23 1PY 0.33592 -0.51597 -0.45996 -0.00008 -0.00376 24 1PZ 0.00001 -0.00002 -0.00003 0.10420 0.00001 6 7 8 9 10 6 1PX 1.24110 7 1PY 0.03594 1.38710 8 1PZ -0.00006 -0.00003 1.90606 9 3 C 1S -0.38958 -0.17376 -0.00005 1.12106 10 1PX -0.66120 -0.34797 -0.00007 -0.13656 0.84533 11 1PY -0.28731 0.00809 -0.00004 0.02742 -0.10782 12 1PZ -0.00003 -0.00001 0.27551 -0.00006 0.00001 13 4 C 1S -0.01401 0.06812 -0.00001 0.34079 -0.01652 14 1PX -0.04919 0.02500 -0.00002 -0.01624 0.16202 15 1PY 0.05085 0.03679 -0.00002 0.51348 -0.04193 16 1PZ 0.00001 -0.00001 -0.27278 -0.00014 0.00004 17 5 H 1S 0.00138 0.04301 0.08068 0.02759 0.04463 18 6 H 1S 0.00138 0.04301 -0.08069 0.02758 0.04463 19 7 H 1S 0.01642 0.03817 0.00000 0.62075 -0.51244 20 8 H 1S -0.06044 -0.04976 -0.00001 -0.03993 -0.02818 21 9 O 1S 0.05279 0.00373 0.00000 0.01901 -0.03944 22 1PX -0.02848 -0.03192 0.00000 -0.01405 -0.04923 23 1PY 0.03201 0.16156 0.00001 -0.06811 -0.02495 24 1PZ 0.00001 0.00000 0.06976 0.00004 -0.00002 11 12 13 14 15 11 1PY 0.97992 12 1PZ 0.00002 1.08169 13 4 C 1S -0.51350 0.00006 1.12108 14 1PX 0.04154 0.00006 -0.13659 0.84541 15 1PY -0.57224 0.00012 -0.02735 0.10789 0.97981 16 1PZ 0.00004 0.91799 0.00004 0.00001 0.00004 17 5 H 1S 0.01028 -0.00912 0.02758 0.04464 -0.01031 18 6 H 1S 0.01029 0.00912 0.02758 0.04463 -0.01030 19 7 H 1S 0.53966 0.00011 -0.03992 -0.02821 -0.03266 20 8 H 1S 0.03269 0.00000 0.62076 -0.51266 -0.53944 21 9 O 1S -0.03296 0.00001 0.08950 0.28316 -0.10415 22 1PX -0.05080 -0.00001 -0.38945 -0.66090 0.28763 23 1PY 0.03682 0.00000 0.17393 0.34831 0.00776 24 1PZ 0.00000 -0.27276 0.00002 0.00007 -0.00002 16 17 18 19 20 16 1PZ 1.08170 17 5 H 1S -0.00912 0.86708 18 6 H 1S 0.00912 -0.05558 0.86708 19 7 H 1S 0.00005 -0.00166 -0.00165 0.81073 20 8 H 1S 0.00005 -0.00166 -0.00165 0.02456 0.81072 21 9 O 1S -0.00002 0.00114 0.00114 0.02525 -0.00830 22 1PX 0.00006 0.00135 0.00135 -0.06041 0.01638 23 1PY -0.00003 -0.04302 -0.04301 0.04980 -0.03818 24 1PZ 0.27550 0.08069 -0.08070 -0.00002 -0.00001 21 22 23 24 21 9 O 1S 1.85904 22 1PX 0.09520 1.24107 23 1PY -0.25530 -0.03589 1.38715 24 1PZ -0.00002 0.00003 -0.00003 1.90607 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.13016 2 1PX 0.00000 0.87937 3 1PY 0.00000 0.00000 0.69040 4 1PZ 0.00000 0.00000 0.00000 1.10182 5 2 O 1S 0.00000 0.00000 0.00000 0.00000 1.85904 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.24110 7 1PY 0.00000 1.38710 8 1PZ 0.00000 0.00000 1.90606 9 3 C 1S 0.00000 0.00000 0.00000 1.12106 10 1PX 0.00000 0.00000 0.00000 0.00000 0.84533 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.97992 12 1PZ 0.00000 1.08169 13 4 C 1S 0.00000 0.00000 1.12108 14 1PX 0.00000 0.00000 0.00000 0.84541 15 1PY 0.00000 0.00000 0.00000 0.00000 0.97981 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.08170 17 5 H 1S 0.00000 0.86708 18 6 H 1S 0.00000 0.00000 0.86708 19 7 H 1S 0.00000 0.00000 0.00000 0.81073 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.81072 21 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 21 9 O 1S 1.85904 22 1PX 0.00000 1.24107 23 1PY 0.00000 0.00000 1.38715 24 1PZ 0.00000 0.00000 0.00000 1.90607 Gross orbital populations: 1 1 1 C 1S 1.13016 2 1PX 0.87937 3 1PY 0.69040 4 1PZ 1.10182 5 2 O 1S 1.85904 6 1PX 1.24110 7 1PY 1.38710 8 1PZ 1.90606 9 3 C 1S 1.12106 10 1PX 0.84533 11 1PY 0.97992 12 1PZ 1.08169 13 4 C 1S 1.12108 14 1PX 0.84541 15 1PY 0.97981 16 1PZ 1.08170 17 5 H 1S 0.86708 18 6 H 1S 0.86708 19 7 H 1S 0.81073 20 8 H 1S 0.81072 21 9 O 1S 1.85904 22 1PX 1.24107 23 1PY 1.38715 24 1PZ 1.90607 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.801747 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.393302 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.028002 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.028002 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.867079 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867082 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 H 0.810732 0.000000 0.000000 8 H 0.000000 0.810724 0.000000 9 O 0.000000 0.000000 6.393330 Mulliken charges: 1 1 C 0.198253 2 O -0.393302 3 C -0.028002 4 C -0.028002 5 H 0.132921 6 H 0.132918 7 H 0.189268 8 H 0.189276 9 O -0.393330 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.464093 2 O -0.393302 3 C 0.161266 4 C 0.161274 9 O -0.393330 APT charges: 1 1 C 0.361004 2 O -0.592791 3 C 0.081441 4 C 0.081417 5 H 0.094033 6 H 0.094026 7 H 0.236833 8 H 0.236845 9 O -0.592804 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.549063 2 O -0.592791 3 C 0.318274 4 C 0.318262 9 O -0.592804 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3966 Y= 0.0001 Z= 0.0005 Tot= 0.3966 N-N= 1.171038244397D+02 E-N=-1.997901625636D+02 KE=-1.523820768240D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.184249 -0.968074 2 O -1.074306 -0.819380 3 O -0.982060 -0.883928 4 O -0.888668 -0.756555 5 O -0.816847 -0.678281 6 O -0.662731 -0.555704 7 O -0.635776 -0.525233 8 O -0.585028 -0.417079 9 O -0.580468 -0.466686 10 O -0.509994 -0.395710 11 O -0.496655 -0.285014 12 O -0.470868 -0.400978 13 O -0.465392 -0.252208 14 O -0.324629 -0.214274 15 V 0.023953 -0.208789 16 V 0.047304 -0.141158 17 V 0.069225 -0.101640 18 V 0.097529 -0.085565 19 V 0.149940 -0.060793 20 V 0.162776 -0.154412 21 V 0.174000 -0.233454 22 V 0.180711 -0.205823 23 V 0.198744 -0.178655 24 V 0.200359 -0.206310 Total kinetic energy from orbitals=-1.523820768240D+01 Exact polarizability: 32.811 0.005 47.203 0.000 -0.004 11.150 Approx polarizability: 25.496 0.004 38.699 0.000 -0.003 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 --- -4.3720 -3.4284 -1.8371 -0.0005 0.0995 0.1440 Low frequencies --- 215.3547 404.7230 695.3942 Diagonal vibrational polarizability: 4.3740645 5.1833612 21.5821914 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 -- 215.3547 404.7230 695.3942 Red. masses -- 2.8368 2.9006 6.8749 Frc consts -- 0.0775 0.2799 1.9588 IR Inten -- 31.2872 0.0000 0.7706 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.20 0.00 0.00 0.00 -0.28 0.00 0.00 2 8 0.00 0.00 -0.20 0.00 0.00 0.15 -0.01 0.37 0.00 3 6 0.00 0.00 0.11 0.00 0.00 -0.24 0.20 0.02 0.00 4 6 0.00 0.00 0.11 0.00 0.00 0.24 0.20 -0.02 0.00 5 1 0.42 0.00 0.46 0.00 0.06 0.00 -0.36 0.00 -0.03 6 1 -0.42 0.00 0.46 0.00 -0.06 0.00 -0.36 0.00 0.03 7 1 0.00 0.00 0.21 0.00 0.00 -0.65 -0.20 -0.34 0.00 8 1 0.00 0.00 0.21 0.00 0.00 0.65 -0.20 0.34 0.00 9 8 0.00 0.00 -0.20 0.00 0.00 -0.15 -0.01 -0.37 0.00 4 5 6 A A A Frequencies -- 793.4751 797.9225 826.2031 Red. masses -- 1.5051 8.3757 1.1867 Frc consts -- 0.5583 3.1419 0.4773 IR Inten -- 0.0001 5.4073 81.1519 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.26 0.00 0.00 0.00 -0.01 2 8 0.00 0.00 -0.01 0.23 0.17 0.00 0.00 0.00 -0.02 3 6 0.00 0.00 0.15 0.28 -0.33 0.00 0.00 0.00 0.09 4 6 0.00 0.00 -0.15 -0.28 -0.33 0.00 0.00 0.00 0.09 5 1 0.00 0.01 0.00 0.00 -0.10 0.00 0.01 0.00 -0.01 6 1 0.00 -0.01 0.00 0.00 -0.10 0.00 -0.01 0.00 -0.01 7 1 0.00 0.00 -0.69 0.31 -0.30 0.00 0.00 0.00 -0.70 8 1 0.00 0.00 0.69 -0.31 -0.30 0.00 0.00 0.00 -0.70 9 8 0.00 0.00 0.01 -0.23 0.17 0.00 0.00 0.00 -0.02 7 8 9 A A A Frequencies -- 977.4441 987.8961 1023.2311 Red. masses -- 2.3185 1.4896 1.0389 Frc consts -- 1.3051 0.8565 0.6408 IR Inten -- 79.1347 2.8873 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.24 0.00 0.00 0.00 0.19 0.00 0.00 0.00 2 8 -0.01 -0.15 0.00 0.00 0.00 -0.05 0.00 0.00 -0.03 3 6 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 4 6 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 5 1 0.00 0.36 0.00 -0.64 0.00 -0.27 0.00 0.71 0.00 6 1 0.00 0.36 0.00 0.64 0.00 -0.27 0.00 -0.71 0.00 7 1 0.42 0.38 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 8 1 -0.42 0.38 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 9 8 0.01 -0.15 0.00 0.00 0.00 -0.05 0.00 0.00 0.03 10 11 12 A A A Frequencies -- 1046.0601 1047.2861 1121.3227 Red. masses -- 2.1322 6.2742 2.4510 Frc consts -- 1.3746 4.0545 1.8157 IR Inten -- 27.2248 57.8190 2.1769 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.00 0.00 0.00 0.27 0.00 0.12 0.00 0.00 2 8 -0.07 0.07 0.00 0.24 -0.07 0.00 0.04 0.15 0.00 3 6 -0.03 -0.02 0.00 -0.34 0.00 0.00 -0.16 0.01 0.00 4 6 -0.03 0.02 0.00 0.34 0.00 0.00 -0.16 -0.01 0.00 5 1 0.24 0.00 0.02 0.00 -0.36 0.00 0.15 0.00 0.04 6 1 0.24 0.00 -0.02 0.00 -0.36 0.00 0.15 0.00 -0.04 7 1 -0.46 -0.43 0.00 -0.37 -0.13 0.00 0.37 0.53 0.00 8 1 -0.46 0.43 0.00 0.37 -0.13 0.00 0.37 -0.53 0.00 9 8 -0.07 -0.06 0.00 -0.24 -0.07 0.00 0.04 -0.15 0.00 13 14 15 A A A Frequencies -- 1181.2159 1197.7696 1284.5614 Red. masses -- 3.2806 1.2762 1.1297 Frc consts -- 2.6969 1.0787 1.0983 IR Inten -- 145.7490 2.5971 3.3391 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.00 0.00 0.00 0.01 0.00 -0.09 0.00 0.00 2 8 0.21 0.00 0.00 0.04 -0.05 0.00 -0.03 0.00 0.00 3 6 -0.18 0.00 0.00 0.07 0.05 0.00 0.03 0.00 0.00 4 6 -0.18 0.00 0.00 -0.07 0.05 0.00 0.03 0.00 0.00 5 1 0.10 0.00 0.11 0.00 0.42 0.00 0.57 0.00 0.41 6 1 0.10 0.00 -0.11 0.00 0.42 0.00 0.57 0.00 -0.41 7 1 -0.52 -0.35 0.00 -0.40 -0.39 0.00 0.04 0.02 0.00 8 1 -0.52 0.35 0.00 0.40 -0.39 0.00 0.04 -0.02 0.00 9 8 0.21 0.00 0.00 -0.04 -0.05 0.00 -0.03 0.00 0.00 16 17 18 A A A Frequencies -- 1307.0359 1698.9235 2659.2824 Red. masses -- 1.6732 7.5818 1.0965 Frc consts -- 1.6842 12.8935 4.5687 IR Inten -- 27.2035 18.4901 39.0157 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.15 0.00 0.03 0.00 0.00 0.00 0.00 0.09 2 8 -0.06 -0.05 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 3 6 0.09 0.06 0.00 0.02 0.55 0.00 0.00 0.00 0.00 4 6 -0.09 0.06 0.00 0.02 -0.55 0.00 0.00 0.00 0.00 5 1 0.00 -0.63 0.00 0.02 0.00 -0.02 0.40 0.00 -0.58 6 1 0.00 -0.63 0.00 0.02 0.00 0.02 -0.40 0.00 -0.58 7 1 -0.19 -0.19 0.00 -0.38 0.24 0.00 0.00 0.00 0.00 8 1 0.19 -0.19 0.00 -0.38 -0.24 0.00 0.00 0.00 0.00 9 8 0.06 -0.05 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 2696.9057 2770.7275 2784.5144 Red. masses -- 1.0398 1.0757 1.0954 Frc consts -- 4.4558 4.8656 5.0041 IR Inten -- 32.7768 236.7359 131.3186 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.03 0.04 0.00 0.04 -0.05 0.00 4 6 0.00 0.00 0.00 0.03 0.04 0.00 0.04 0.05 0.00 5 1 -0.37 0.00 0.60 0.00 0.00 0.00 0.01 0.00 -0.02 6 1 -0.37 0.00 -0.60 0.00 0.00 0.00 0.01 0.00 0.02 7 1 -0.02 0.02 0.00 0.49 -0.51 0.00 -0.49 0.51 0.00 8 1 -0.02 -0.02 0.00 -0.49 -0.51 0.00 -0.49 -0.51 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 8 and mass 15.99491 Molecular mass: 72.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 207.80418 215.66243 410.93070 X 0.00082 1.00000 -0.00001 Y 1.00000 -0.00082 0.00000 Z 0.00000 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.41680 0.40162 0.21077 Rotational constants (GHZ): 8.68482 8.36836 4.39184 Zero-point vibrational energy 164589.7 (Joules/Mol) 39.33788 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 309.85 582.31 1000.52 1141.63 1148.03 (Kelvin) 1188.72 1406.32 1421.36 1472.20 1505.05 1506.81 1613.33 1699.50 1723.32 1848.19 1880.53 2444.37 3826.11 3880.24 3986.45 4006.29 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= -0.025342 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 1.998 Vibration 2 0.770 1.460 0.945 Q Log10(Q) Ln(Q) Total Bot 0.357735D-16 -16.446439 -37.869325 Total V=0 0.244565D+13 12.388394 28.525332 Vib (Bot) 0.306529D-28 -28.513529 -65.654827 Vib (Bot) 1 0.920274D+00 -0.036083 -0.083084 Vib (Bot) 2 0.438863D+00 -0.357671 -0.823567 Vib (V=0) 0.209558D+01 0.321304 0.739830 Vib (V=0) 1 0.154733D+01 0.189583 0.436532 Vib (V=0) 2 0.116528D+01 0.066431 0.152964 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.485786D+05 4.686445 10.790939 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051132 0.000003769 0.000021267 2 8 -0.000007280 0.000001400 -0.000007909 3 6 -0.000029822 0.000073747 0.000030004 4 6 0.000015164 -0.000071669 -0.000009088 5 1 -0.000014912 -0.000010448 -0.000011836 6 1 -0.000015422 0.000002732 -0.000003370 7 1 0.000001922 -0.000016152 -0.000010774 8 1 -0.000010515 0.000026641 -0.000004114 9 8 0.000009733 -0.000010020 -0.000004180 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073747 RMS 0.000025845 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000044364 RMS 0.000013128 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 0.08287 0.08823 0.09278 Eigenvalues --- 0.18557 0.23973 0.25099 0.25625 0.27010 Eigenvalues --- 0.27873 0.30410 0.33117 0.34810 0.43316 Eigenvalues --- 0.69009 Angle between quadratic step and forces= 48.20 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014452 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75648 0.00002 0.00000 0.00007 0.00007 2.75655 R2 2.07397 0.00000 0.00000 0.00001 0.00001 2.07398 R3 2.07405 -0.00001 0.00000 -0.00007 -0.00007 2.07398 R4 2.75647 0.00001 0.00000 0.00008 0.00008 2.75655 R5 2.65112 0.00000 0.00000 -0.00001 -0.00001 2.65111 R6 2.54257 0.00004 0.00000 0.00009 0.00009 2.54266 R7 2.01898 -0.00001 0.00000 -0.00007 -0.00007 2.01892 R8 2.01897 -0.00001 0.00000 -0.00005 -0.00005 2.01892 R9 2.65115 0.00001 0.00000 -0.00004 -0.00004 2.65111 A1 1.89226 0.00000 0.00000 -0.00003 -0.00003 1.89223 A2 1.89228 0.00000 0.00000 -0.00006 -0.00006 1.89223 A3 1.85381 0.00000 0.00000 -0.00002 -0.00002 1.85380 A4 2.03291 0.00002 0.00000 0.00029 0.00029 2.03320 A5 1.89243 -0.00002 0.00000 -0.00021 -0.00021 1.89223 A6 1.89223 0.00000 0.00000 0.00000 0.00000 1.89223 A7 1.85493 0.00001 0.00000 0.00003 0.00003 1.85496 A8 1.93058 -0.00001 0.00000 -0.00005 -0.00005 1.93053 A9 1.96710 0.00002 0.00000 0.00015 0.00015 1.96725 A10 2.38551 0.00000 0.00000 -0.00010 -0.00010 2.38541 A11 2.38577 -0.00003 0.00000 -0.00035 -0.00035 2.38541 A12 1.93047 0.00001 0.00000 0.00006 0.00006 1.93053 A13 1.96695 0.00002 0.00000 0.00030 0.00030 1.96725 A14 1.85498 0.00000 0.00000 -0.00002 -0.00002 1.85496 D1 2.03065 -0.00001 0.00000 -0.00024 -0.00024 2.03041 D2 -2.03047 0.00000 0.00000 0.00006 0.00006 -2.03041 D3 -0.00002 0.00001 0.00000 0.00002 0.00002 0.00000 D4 -0.00010 0.00000 0.00000 0.00010 0.00010 0.00000 D5 -2.03066 0.00000 0.00000 0.00024 0.00024 -2.03041 D6 2.03039 0.00000 0.00000 0.00002 0.00002 2.03041 D7 0.00015 -0.00001 0.00000 -0.00015 -0.00015 0.00000 D8 3.14135 0.00000 0.00000 0.00025 0.00025 -3.14159 D9 3.14142 0.00001 0.00000 0.00017 0.00017 3.14159 D10 -0.00022 0.00001 0.00000 0.00022 0.00022 0.00000 D11 0.00036 -0.00001 0.00000 -0.00036 -0.00036 0.00000 D12 -3.14128 -0.00001 0.00000 -0.00031 -0.00031 3.14159 D13 0.00019 0.00000 0.00000 -0.00019 -0.00019 0.00000 D14 -3.14143 0.00000 0.00000 -0.00016 -0.00016 3.14159 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000365 0.001800 YES RMS Displacement 0.000145 0.001200 YES Predicted change in Energy=-2.653756D-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(1,5) 1.0975 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0975 -DE/DX = 0.0 ! ! R4 R(1,9) 1.4587 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4029 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3455 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0684 -DE/DX = 0.0 ! ! R8 R(4,8) 1.0684 -DE/DX = 0.0 ! ! R9 R(4,9) 1.4029 -DE/DX = 0.0 ! ! A1 A(2,1,5) 108.4184 -DE/DX = 0.0 ! ! A2 A(2,1,6) 108.4199 -DE/DX = 0.0 ! ! A3 A(2,1,9) 106.2155 -DE/DX = 0.0 ! ! A4 A(5,1,6) 116.477 -DE/DX = 0.0 ! ! A5 A(5,1,9) 108.4285 -DE/DX = 0.0 ! ! A6 A(6,1,9) 108.4168 -DE/DX = 0.0 ! ! A7 A(1,2,3) 106.2799 -DE/DX = 0.0 ! ! A8 A(2,3,4) 110.6139 -DE/DX = 0.0 ! ! A9 A(2,3,7) 112.7064 -DE/DX = 0.0 ! ! A10 A(4,3,7) 136.6797 -DE/DX = 0.0 ! ! A11 A(3,4,8) 136.6944 -DE/DX = 0.0 ! ! A12 A(3,4,9) 110.6079 -DE/DX = 0.0 ! ! A13 A(8,4,9) 112.6977 -DE/DX = 0.0 ! ! A14 A(1,9,4) 106.2828 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 116.3478 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -116.3376 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -0.0013 -DE/DX = 0.0 ! ! D4 D(2,1,9,4) -0.0057 -DE/DX = 0.0 ! ! D5 D(5,1,9,4) -116.348 -DE/DX = 0.0 ! ! D6 D(6,1,9,4) 116.3327 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0083 -DE/DX = 0.0 ! ! D8 D(1,2,3,7) -180.0141 -DE/DX = 0.0 ! ! D9 D(2,3,4,8) 179.9903 -DE/DX = 0.0 ! ! D10 D(2,3,4,9) -0.0124 -DE/DX = 0.0 ! ! D11 D(7,3,4,8) 0.0205 -DE/DX = 0.0 ! ! D12 D(7,3,4,9) 180.0177 -DE/DX = 0.0 ! ! D13 D(3,4,9,1) 0.0111 -DE/DX = 0.0 ! ! D14 D(8,4,9,1) 180.0091 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-278|Freq|RPM6|ZDO|C3H4O2|NW1315|20-Mar-2018 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Tit le Card Required||0,1|C,-0.74303405,0.01547988,0.|O,-1.61838021,1.1823 0595,-0.00000074|C,-2.93161583,0.68876797,-0.00010371|C,-2.93200977,-0 .65670189,0.0000182|H,-0.1652109,0.01547112,-0.93307019|H,-0.16542356, 0.01526104,0.93325095|H,-3.66439128,1.46627523,0.00012899|H,-3.6650366 1,-1.43396212,0.00013001|O,-1.61899597,-1.15087669,-0.00007464||Versio n=EM64W-G09RevD.01|State=1-A|HF=-0.0880313|RMSD=3.255e-010|RMSF=2.584e -005|ZeroPoint=0.0626889|Thermal=0.0669652|Dipole=-0.156023,0.0000292, 0.0001929|DipoleDeriv=0.5396095,-0.0000455,0.0000672,-0.0000419,0.3746 095,0.0000965,0.0000307,0.0000505,0.1687939,-0.9221876,-0.545553,0.000 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File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 20 11:42:50 2018.