Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4284. 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-2018 ****************************************** %chk=H:\computaional year 3\exercise 2\13dioxole.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 -0.95975 0.66563 0. C 0.56211 0.66563 0. C -0.19686 3.00307 -0.13319 H -0.23254 3.74914 0.6998 H -0.15774 3.58065 -1.09092 O -1.42896 2.10995 -0.10359 O 1.03088 2.1135 0. H -1.58903 -0.19754 0.06191 H 1.19149 -0.19969 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5219 estimate D2E/DX2 ! ! R2 R(1,6) 1.5222 estimate D2E/DX2 ! ! R3 R(1,8) 1.07 estimate D2E/DX2 ! ! R4 R(2,7) 1.5219 estimate D2E/DX2 ! ! R5 R(2,9) 1.07 estimate D2E/DX2 ! ! R6 R(3,4) 1.1188 estimate D2E/DX2 ! ! R7 R(3,5) 1.1191 estimate D2E/DX2 ! ! R8 R(3,6) 1.522 estimate D2E/DX2 ! ! R9 R(3,7) 1.522 estimate D2E/DX2 ! ! A1 A(2,1,6) 107.9539 estimate D2E/DX2 ! ! A2 A(2,1,8) 126.023 estimate D2E/DX2 ! ! A3 A(6,1,8) 126.023 estimate D2E/DX2 ! ! A4 A(1,2,7) 107.9403 estimate D2E/DX2 ! ! A5 A(1,2,9) 126.0298 estimate D2E/DX2 ! ! A6 A(7,2,9) 126.0298 estimate D2E/DX2 ! ! A7 A(4,3,5) 107.1046 estimate D2E/DX2 ! ! A8 A(4,3,6) 110.5486 estimate D2E/DX2 ! ! A9 A(4,3,7) 110.5072 estimate D2E/DX2 ! ! A10 A(5,3,6) 110.3522 estimate D2E/DX2 ! ! A11 A(5,3,7) 110.3864 estimate D2E/DX2 ! ! A12 A(6,3,7) 107.9592 estimate D2E/DX2 ! ! A13 A(1,6,3) 107.9735 estimate D2E/DX2 ! ! A14 A(2,7,3) 107.9138 estimate D2E/DX2 ! ! D1 D(6,1,2,7) 4.1024 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -175.8976 estimate D2E/DX2 ! ! D3 D(8,1,2,7) -175.8976 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 4.1024 estimate D2E/DX2 ! ! D5 D(2,1,6,3) -1.3604 estimate D2E/DX2 ! ! D6 D(8,1,6,3) 178.6396 estimate D2E/DX2 ! ! D7 D(1,2,7,3) -5.2768 estimate D2E/DX2 ! ! D8 D(9,2,7,3) 174.7232 estimate D2E/DX2 ! ! D9 D(4,3,6,1) -122.8844 estimate D2E/DX2 ! ! D10 D(5,3,6,1) 118.8171 estimate D2E/DX2 ! ! D11 D(7,3,6,1) -1.9007 estimate D2E/DX2 ! ! D12 D(4,3,7,2) 125.4449 estimate D2E/DX2 ! ! D13 D(5,3,7,2) -116.2609 estimate D2E/DX2 ! ! D14 D(6,3,7,2) 4.4355 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 -0.959752 0.665635 0.000000 2 6 0 0.562106 0.665635 0.000000 3 6 0 -0.196861 3.003068 -0.133186 4 1 0 -0.232538 3.749138 0.699798 5 1 0 -0.157740 3.580653 -1.090922 6 8 0 -1.428958 2.109955 -0.103590 7 8 0 1.030879 2.113500 0.000000 8 1 0 -1.589031 -0.197543 0.061909 9 1 0 1.191487 -0.199686 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521858 0.000000 3 C 2.462384 2.461171 0.000000 4 H 3.244464 3.260240 1.118819 0.000000 5 H 3.214135 3.194623 1.119104 1.800183 0.000000 6 O 1.522152 2.461936 1.522035 2.182607 2.180315 7 O 2.461488 1.521861 1.521977 2.182029 2.180703 8 H 1.070000 2.318684 3.495727 4.221761 4.201473 9 H 2.318752 1.070000 3.493262 4.255675 4.159505 6 7 8 9 6 O 0.000000 7 O 2.462020 0.000000 8 H 2.318957 3.494092 0.000000 9 H 3.494553 2.318754 2.781207 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 1.092647 0.759598 -0.014996 2 6 0 1.090400 -0.761747 0.024475 3 6 0 -1.249667 0.000749 0.017346 4 1 0 -1.951802 0.014879 -0.853609 5 1 0 -1.875859 -0.013399 0.944749 6 8 0 -0.354396 1.231537 0.001851 7 8 0 -0.356236 -1.230160 -0.037952 8 1 0 1.958796 1.386936 -0.048658 9 1 0 1.953642 -1.391035 0.085373 --------------------------------------------------------------------- Rotational constants (GHZ): 7.4407720 7.4155280 3.8080561 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.064803975691 1.435431951670 -0.028337966454 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.060556451363 -1.439492332427 0.046250306976 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 C3 Shell 3 SP 6 bf 9 - 12 -2.361528729938 0.001415485350 0.032779112264 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 13 - 13 -3.688370779013 0.028117253919 -1.613087759426 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 H5 Shell 5 S 6 bf 14 - 14 -3.544859850650 -0.025320546326 1.785317197286 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 O6 Shell 6 SP 6 bf 15 - 18 -0.669711886772 2.327268169113 0.003497991381 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 O7 Shell 7 SP 6 bf 19 - 22 -0.673187561412 -2.324665661557 -0.071718123979 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 H8 Shell 8 S 6 bf 23 - 23 3.701588501673 2.620928549914 -0.091949535145 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 24 - 24 3.691847530768 -2.628675945516 0.161332441357 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 113.0988539864 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) = -0.161384033897E-01 A.U. after 15 cycles NFock= 14 Conv=0.92D-08 -V/T= 0.9989 ********************************************************************** 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 -- -1.08282 -1.02039 -0.92536 -0.86226 -0.77205 Alpha occ. eigenvalues -- -0.63819 -0.59191 -0.58966 -0.56928 -0.49491 Alpha occ. eigenvalues -- -0.48767 -0.43975 -0.43806 -0.31895 Alpha virt. eigenvalues -- 0.00022 0.03172 0.05106 0.08982 0.11688 Alpha virt. eigenvalues -- 0.14095 0.17274 0.17529 0.19219 0.19877 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08282 -1.02039 -0.92536 -0.86226 -0.77205 1 1 C 1S 0.22053 0.11666 0.48541 0.27024 -0.42391 2 1PX -0.15095 -0.12372 0.03958 0.14871 -0.03619 3 1PY -0.04911 0.07423 -0.10582 -0.16723 -0.24950 4 1PZ 0.00265 0.00151 0.00289 0.00318 0.00714 5 2 C 1S 0.22088 -0.11608 0.48495 0.27037 0.42411 6 1PX -0.15117 0.12357 0.03988 0.14890 0.03521 7 1PY 0.04926 0.07414 0.10593 0.16686 -0.24939 8 1PZ -0.00526 0.00460 -0.00329 0.00538 0.00746 9 3 C 1S 0.35926 0.00038 -0.42154 0.49338 -0.00037 10 1PX 0.17078 0.00036 0.07981 -0.14125 0.00050 11 1PY -0.00039 0.24244 -0.00017 0.00003 0.22945 12 1PZ -0.00397 0.00295 0.00071 0.00744 0.00909 13 4 H 1S 0.11543 0.00041 -0.20957 0.26485 -0.00274 14 5 H 1S 0.11764 -0.00019 -0.20622 0.26596 0.00233 15 6 O 1S 0.54045 0.65382 -0.04080 -0.34373 0.08331 16 1PX 0.03279 0.03463 0.25440 -0.10803 -0.34988 17 1PY -0.19298 -0.08556 0.04868 -0.15680 -0.04792 18 1PZ -0.00007 0.00000 -0.00291 0.00399 0.00827 19 7 O 1S 0.54195 -0.65244 -0.04061 -0.34383 -0.08340 20 1PX 0.03313 -0.03459 0.25416 -0.10762 0.35016 21 1PY 0.19293 -0.08481 -0.04902 0.15682 -0.04873 22 1PZ 0.01123 -0.00872 0.00061 0.00734 0.00939 23 8 H 1S 0.04521 0.03455 0.21889 0.14236 -0.31377 24 9 H 1S 0.04532 -0.03441 0.21856 0.14245 0.31366 6 7 8 9 10 O O O O O Eigenvalues -- -0.63819 -0.59191 -0.58966 -0.56928 -0.49491 1 1 C 1S 0.04318 -0.12729 0.08925 0.02426 -0.05441 2 1PX 0.30381 -0.29289 0.15768 -0.31020 0.03261 3 1PY 0.26833 -0.03978 0.07619 0.15888 0.50509 4 1PZ -0.00883 0.10418 0.12055 -0.02743 -0.02723 5 2 C 1S 0.04353 0.12716 -0.08925 0.02710 -0.05134 6 1PX 0.30283 0.25145 -0.22437 -0.30421 0.02089 7 1PY -0.26933 -0.07940 0.01603 -0.16073 -0.50429 8 1PZ 0.01317 0.11738 0.11119 -0.03541 0.02586 9 3 C 1S 0.02780 0.00707 0.01176 0.10088 0.10397 10 1PX -0.31212 -0.01823 -0.03117 -0.42381 0.31058 11 1PY 0.00049 -0.32950 0.20122 -0.00028 -0.00506 12 1PZ -0.00407 0.34096 0.53541 -0.07066 -0.02217 13 4 H 1S 0.14476 -0.17496 -0.26844 0.28243 -0.07635 14 5 H 1S 0.12683 0.20883 0.32460 0.18090 -0.08847 15 6 O 1S 0.21308 0.04409 -0.03740 -0.07834 -0.12332 16 1PX -0.11296 0.37921 -0.17190 0.44484 0.11078 17 1PY 0.35760 0.12926 -0.05692 0.11164 -0.29657 18 1PZ -0.00405 0.20048 0.31347 -0.06434 -0.04554 19 7 O 1S 0.21307 -0.05401 0.02128 -0.07858 -0.13091 20 1PX -0.11286 -0.31575 0.27638 0.44155 0.11813 21 1PY -0.35736 0.10170 -0.10141 -0.11035 0.31677 22 1PZ -0.01218 0.22008 0.30396 -0.04009 0.04842 23 8 H 1S 0.28292 -0.24961 0.16632 -0.08601 0.23608 24 9 H 1S 0.28302 0.24560 -0.17491 -0.08130 0.23154 11 12 13 14 15 O O O O V Eigenvalues -- -0.48767 -0.43975 -0.43806 -0.31895 0.00022 1 1 C 1S -0.08424 -0.01041 0.00815 0.00036 -0.00557 2 1PX 0.21646 0.00708 0.00706 0.00463 0.02653 3 1PY 0.01279 0.03774 0.00823 0.02063 0.00819 4 1PZ -0.01232 0.20887 0.44114 0.51796 0.68215 5 2 C 1S 0.08673 0.00063 -0.00303 -0.00246 -0.00080 6 1PX -0.21789 0.00581 -0.03300 -0.01822 0.03247 7 1PY 0.03652 -0.03152 0.01462 0.01803 -0.01964 8 1PZ -0.00229 -0.15851 0.46021 0.51893 -0.68003 9 3 C 1S -0.00254 0.00894 -0.00412 -0.00014 0.00977 10 1PX -0.00698 0.01133 -0.01551 0.00074 0.01156 11 1PY -0.28021 -0.00831 0.01797 0.01389 -0.02340 12 1PZ -0.01285 -0.02177 -0.36429 0.11164 -0.00081 13 4 H 1S 0.00743 0.01620 0.28009 -0.13919 -0.00193 14 5 H 1S -0.00450 -0.01643 -0.28575 0.14758 -0.00145 15 6 O 1S 0.18773 -0.00114 -0.00403 -0.00448 0.00547 16 1PX -0.14672 0.02085 -0.00521 -0.00892 0.00759 17 1PY 0.59131 0.01473 -0.00872 0.01035 -0.01230 18 1PZ -0.02709 0.69985 0.34699 -0.45163 -0.18592 19 7 O 1S -0.18235 -0.00958 0.00164 0.00675 -0.00606 20 1PX 0.14068 0.02601 0.00248 0.01724 0.00849 21 1PY 0.57610 0.07342 -0.02478 0.02246 -0.01479 22 1PZ 0.05303 -0.65600 0.42122 -0.44997 0.18430 23 8 H 1S 0.08308 0.01291 0.00349 0.00073 -0.00304 24 9 H 1S -0.09368 0.01590 -0.01172 0.00226 -0.01028 16 17 18 19 20 V V V V V Eigenvalues -- 0.03172 0.05106 0.08982 0.11688 0.14095 1 1 C 1S 0.16853 0.18574 -0.15844 -0.46840 -0.08486 2 1PX -0.30507 -0.29784 0.31604 0.12665 -0.26656 3 1PY 0.17896 0.13813 -0.15303 0.32856 0.45904 4 1PZ 0.00736 0.00517 -0.01733 -0.00678 -0.01123 5 2 C 1S -0.16707 0.18669 -0.15689 0.46901 0.08470 6 1PX 0.30503 -0.29985 0.31531 -0.12671 0.26725 7 1PY 0.17639 -0.13878 0.15390 0.32828 0.45864 8 1PZ -0.02118 -0.01380 0.02877 -0.01854 0.00217 9 3 C 1S 0.00123 0.31408 0.33448 -0.00052 0.00010 10 1PX 0.00197 0.40399 0.44026 -0.00044 -0.00013 11 1PY 0.60649 -0.00217 0.00089 0.32628 -0.43071 12 1PZ 0.00942 -0.01833 -0.01467 0.00502 0.00199 13 4 H 1S 0.00258 -0.11124 0.00859 0.00008 0.00774 14 5 H 1S -0.00370 -0.10144 -0.00311 -0.00016 -0.00810 15 6 O 1S -0.16647 -0.13383 0.00709 -0.01470 -0.00531 16 1PX -0.05981 -0.19003 0.39763 0.26850 -0.32436 17 1PY 0.33558 0.39499 0.19730 -0.00731 -0.11385 18 1PZ -0.00261 0.00363 -0.00139 -0.00379 0.00657 19 7 O 1S 0.16552 -0.13499 0.00736 0.01456 0.00534 20 1PX 0.05850 -0.19075 0.39635 -0.27011 0.32396 21 1PY 0.33198 -0.39643 -0.19778 -0.00648 -0.11440 22 1PZ 0.03887 -0.02286 0.00005 0.00119 0.00110 23 8 H 1S -0.14117 -0.05566 -0.04097 0.17385 0.00063 24 9 H 1S 0.14004 -0.05643 -0.04141 -0.17356 -0.00019 21 22 23 24 V V V V Eigenvalues -- 0.17274 0.17529 0.19219 0.19877 1 1 C 1S 0.00014 0.02209 -0.27939 0.13915 2 1PX -0.00016 -0.01632 -0.27711 0.37842 3 1PY -0.00626 0.02613 -0.24677 0.27195 4 1PZ 0.00753 0.00065 0.01547 -0.01104 5 2 C 1S -0.00225 0.02204 -0.27707 -0.14442 6 1PX -0.01037 -0.01633 -0.26859 -0.38246 7 1PY -0.00498 -0.02610 0.24187 0.27738 8 1PZ 0.00651 -0.00228 -0.02358 -0.02353 9 3 C 1S 0.01077 -0.46581 0.00647 0.00000 10 1PX 0.01497 0.45790 0.04732 0.00032 11 1PY -0.00547 -0.00027 0.00026 -0.00238 12 1PZ 0.66698 -0.00238 -0.00777 -0.00181 13 4 H 1S 0.50727 0.54339 0.01134 -0.00111 14 5 H 1S -0.53450 0.51684 0.01926 0.00141 15 6 O 1S 0.00027 -0.02868 -0.02211 0.03240 16 1PX -0.00006 -0.04489 0.00939 0.05767 17 1PY 0.00221 0.02747 0.06026 -0.05271 18 1PZ -0.07532 -0.00016 -0.00114 -0.00009 19 7 O 1S -0.00024 -0.02868 -0.02145 -0.03282 20 1PX -0.00836 -0.04496 0.01035 -0.05763 21 1PY 0.00227 -0.02736 -0.05917 -0.05363 22 1PZ -0.07529 -0.00130 0.00245 -0.00192 23 8 H 1S 0.00399 -0.02106 0.53615 -0.49705 24 9 H 1S 0.00622 -0.02100 0.52676 0.50718 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.17489 2 1PX 0.12788 0.82059 3 1PY 0.01094 0.10752 0.94234 4 1PZ 0.00114 -0.00500 0.00792 1.06741 5 2 C 1S 0.27538 -0.00870 -0.48512 0.00983 1.17470 6 1PX -0.00741 0.12112 -0.01628 -0.03044 0.12782 7 1PY 0.48513 0.01333 -0.64435 0.04447 -0.01133 8 1PZ -0.00972 0.00728 0.04289 0.92912 0.00330 9 3 C 1S 0.01274 -0.03554 0.04293 -0.00476 0.01274 10 1PX -0.00542 0.00393 0.02210 -0.00700 -0.00539 11 1PY 0.02979 0.05909 -0.03343 0.01782 -0.02995 12 1PZ 0.00010 0.00114 -0.00228 -0.00908 -0.00139 13 4 H 1S 0.02704 -0.04087 0.00947 -0.00450 0.02800 14 5 H 1S 0.02409 -0.03861 0.01100 0.00960 0.02309 15 6 O 1S 0.07335 -0.22288 0.08615 -0.00227 0.00964 16 1PX 0.40451 -0.68226 0.29243 0.00367 0.00268 17 1PY -0.17650 0.33131 -0.00232 0.00885 0.06964 18 1PZ -0.00600 0.01518 -0.00243 0.25486 -0.00150 19 7 O 1S 0.00959 0.02742 -0.02531 0.00777 0.07335 20 1PX 0.00259 -0.03989 0.07169 0.00548 0.40467 21 1PY -0.06988 0.03976 0.04110 0.01052 0.17526 22 1PZ 0.00075 0.00332 -0.01102 -0.25071 0.02105 23 8 H 1S 0.65706 0.53571 0.47470 -0.01984 -0.04795 24 9 H 1S -0.04798 0.02981 0.05249 0.00359 0.65704 6 7 8 9 10 6 1PX 0.82060 7 1PY -0.10742 0.94258 8 1PZ -0.00579 0.00266 1.06918 9 3 C 1S -0.03566 -0.04292 0.00078 1.14448 10 1PX 0.00357 -0.02223 0.00575 -0.12286 0.86140 11 1PY -0.05924 -0.03376 0.00770 0.00003 -0.00032 12 1PZ 0.00098 0.00224 -0.00933 0.00484 0.01067 13 4 H 1S -0.04417 -0.01311 -0.00975 0.55932 -0.43154 14 5 H 1S -0.03502 -0.00686 0.00557 0.55860 -0.37440 15 6 O 1S 0.02756 0.02537 -0.00389 0.05317 0.13073 16 1PX -0.03962 -0.07138 -0.00602 -0.18823 -0.15617 17 1PY -0.03948 0.04081 -0.00228 -0.35590 -0.52483 18 1PZ 0.01000 -0.00864 -0.25204 0.00377 0.00511 19 7 O 1S -0.22291 -0.08574 -0.00754 0.05316 0.13042 20 1PX -0.68235 -0.29054 -0.02779 -0.18782 -0.15497 21 1PY -0.32873 -0.00070 -0.01082 0.35604 0.52407 22 1PZ -0.05147 -0.01556 0.25271 0.01101 0.01722 23 8 H 1S 0.02970 -0.05254 -0.00111 0.03631 0.05057 24 9 H 1S 0.53398 -0.47580 0.03488 0.03630 0.05046 11 12 13 14 15 11 1PY 0.67923 12 1PZ -0.00579 1.10879 13 4 H 1S 0.00873 -0.67783 0.86951 14 5 H 1S -0.00847 0.71206 -0.04223 0.87287 15 6 O 1S 0.20676 -0.00210 0.00254 0.00228 1.90338 16 1PX -0.38301 0.00466 0.00498 0.00414 -0.07795 17 1PY -0.49981 0.01238 0.05089 0.05376 0.22102 18 1PZ 0.00179 0.10031 0.07664 -0.08003 0.00210 19 7 O 1S -0.20673 -0.00829 0.00071 0.00426 0.01896 20 1PX 0.38284 0.01587 0.00250 0.00669 -0.04018 21 1PY -0.49928 -0.03037 -0.05614 -0.04795 0.00527 22 1PZ -0.03929 0.09917 0.07314 -0.08303 0.00505 23 8 H 1S 0.05541 -0.00123 -0.00543 -0.00575 -0.00146 24 9 H 1S -0.05523 -0.00257 -0.00688 -0.00412 0.01634 16 17 18 19 20 16 1PX 1.23883 17 1PY -0.02897 1.34422 18 1PZ 0.01130 -0.00323 1.91936 19 7 O 1S -0.04002 -0.00537 -0.00045 1.90338 20 1PX -0.02321 0.02024 -0.00162 -0.07811 1.23919 21 1PY -0.01935 0.14486 0.00020 -0.22042 0.03020 22 1PZ -0.00675 -0.00335 0.05756 -0.01699 -0.01816 23 8 H 1S -0.05299 0.04162 0.00146 0.01637 0.05110 24 9 H 1S 0.05119 -0.04480 -0.00189 -0.00137 -0.05278 21 22 23 24 21 1PY 1.34608 22 1PZ -0.03783 1.91664 23 8 H 1S 0.04467 0.00515 0.82019 24 9 H 1S -0.04113 -0.00901 0.02855 0.82016 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.17489 2 1PX 0.00000 0.82059 3 1PY 0.00000 0.00000 0.94234 4 1PZ 0.00000 0.00000 0.00000 1.06741 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.17470 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.82060 7 1PY 0.00000 0.94258 8 1PZ 0.00000 0.00000 1.06918 9 3 C 1S 0.00000 0.00000 0.00000 1.14448 10 1PX 0.00000 0.00000 0.00000 0.00000 0.86140 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.67923 12 1PZ 0.00000 1.10879 13 4 H 1S 0.00000 0.00000 0.86951 14 5 H 1S 0.00000 0.00000 0.00000 0.87287 15 6 O 1S 0.00000 0.00000 0.00000 0.00000 1.90338 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PX 1.23883 17 1PY 0.00000 1.34422 18 1PZ 0.00000 0.00000 1.91936 19 7 O 1S 0.00000 0.00000 0.00000 1.90338 20 1PX 0.00000 0.00000 0.00000 0.00000 1.23919 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 21 1PY 1.34608 22 1PZ 0.00000 1.91664 23 8 H 1S 0.00000 0.00000 0.82019 24 9 H 1S 0.00000 0.00000 0.00000 0.82016 Gross orbital populations: 1 1 1 C 1S 1.17489 2 1PX 0.82059 3 1PY 0.94234 4 1PZ 1.06741 5 2 C 1S 1.17470 6 1PX 0.82060 7 1PY 0.94258 8 1PZ 1.06918 9 3 C 1S 1.14448 10 1PX 0.86140 11 1PY 0.67923 12 1PZ 1.10879 13 4 H 1S 0.86951 14 5 H 1S 0.87287 15 6 O 1S 1.90338 16 1PX 1.23883 17 1PY 1.34422 18 1PZ 1.91936 19 7 O 1S 1.90338 20 1PX 1.23919 21 1PY 1.34608 22 1PZ 1.91664 23 8 H 1S 0.82019 24 9 H 1S 0.82016 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.005231 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.007065 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.793897 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.869513 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.872870 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.405792 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 7 O 6.405283 0.000000 0.000000 8 H 0.000000 0.820186 0.000000 9 H 0.000000 0.000000 0.820161 Mulliken charges: 1 1 C -0.005231 2 C -0.007065 3 C 0.206103 4 H 0.130487 5 H 0.127130 6 O -0.405792 7 O -0.405283 8 H 0.179814 9 H 0.179839 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.174583 2 C 0.172773 3 C 0.463720 6 O -0.405792 7 O -0.405283 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7725 Y= -0.0001 Z= 0.1430 Tot= 0.7856 N-N= 1.130988539864D+02 E-N=-1.930010336433D+02 KE=-1.476642579463D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.082823 -0.868203 2 O -1.020393 -0.770496 3 O -0.925359 -0.855700 4 O -0.862255 -0.762678 5 O -0.772048 -0.680771 6 O -0.638189 -0.522938 7 O -0.591910 -0.474468 8 O -0.589664 -0.490700 9 O -0.569283 -0.425178 10 O -0.494910 -0.394376 11 O -0.487670 -0.298940 12 O -0.439749 -0.242945 13 O -0.438055 -0.359887 14 O -0.318954 -0.235934 15 V 0.000223 -0.233029 16 V 0.031718 -0.173974 17 V 0.051063 -0.141029 18 V 0.089819 -0.100386 19 V 0.116884 -0.177713 20 V 0.140945 -0.081510 21 V 0.172738 -0.213845 22 V 0.175289 -0.229636 23 V 0.192188 -0.212433 24 V 0.198765 -0.188047 Total kinetic energy from orbitals=-1.476642579463D+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 0.143992697 0.072217296 -0.006079020 2 6 -0.143953244 0.072223687 0.000200718 3 6 0.000150850 -0.040822791 0.002711805 4 1 0.000504322 -0.019461532 -0.002018396 5 1 -0.000647852 -0.018047827 0.005601716 6 8 0.056059441 -0.053017608 0.006052330 7 8 -0.056065352 -0.053118978 -0.005422661 8 1 -0.005046527 0.019979126 -0.001944389 9 1 0.005005666 0.020048628 0.000897898 ------------------------------------------------------------------- Cartesian Forces: Max 0.143992697 RMS 0.049881431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.147344351 RMS 0.036510842 Search for a local minimum. Step number 1 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00234 0.00344 0.00360 0.00417 0.06632 Eigenvalues --- 0.09382 0.11578 0.11967 0.16000 0.16000 Eigenvalues --- 0.22558 0.23300 0.28653 0.29298 0.30168 Eigenvalues --- 0.30170 0.30180 0.31655 0.31684 0.37230 Eigenvalues --- 0.37230 RFO step: Lambda=-1.19615246D-01 EMin= 2.33987474D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.557 Iteration 1 RMS(Cart)= 0.05985884 RMS(Int)= 0.00052116 Iteration 2 RMS(Cart)= 0.00034388 RMS(Int)= 0.00029392 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00029392 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87589 -0.14734 0.00000 -0.19717 -0.19667 2.67923 R2 2.87645 -0.09055 0.00000 -0.12052 -0.12035 2.75610 R3 2.02201 -0.01326 0.00000 -0.01502 -0.01502 2.00699 R4 2.87590 -0.09039 0.00000 -0.12021 -0.12004 2.75586 R5 2.02201 -0.01327 0.00000 -0.01503 -0.01503 2.00698 R6 2.11426 -0.01450 0.00000 -0.01850 -0.01850 2.09576 R7 2.11480 -0.01413 0.00000 -0.01805 -0.01805 2.09675 R8 2.87623 -0.06158 0.00000 -0.07947 -0.07988 2.79635 R9 2.87612 -0.06180 0.00000 -0.07972 -0.08013 2.79599 A1 1.88415 0.01789 0.00000 0.02497 0.02568 1.90983 A2 2.19952 0.00711 0.00000 0.01951 0.01915 2.21867 A3 2.19952 -0.02500 0.00000 -0.04448 -0.04483 2.15468 A4 1.88391 0.01775 0.00000 0.02479 0.02549 1.90940 A5 2.19964 0.00714 0.00000 0.01952 0.01916 2.21880 A6 2.19964 -0.02489 0.00000 -0.04430 -0.04465 2.15498 A7 1.86933 0.01286 0.00000 0.03365 0.03366 1.90298 A8 1.92944 -0.00170 0.00000 -0.00661 -0.00647 1.92296 A9 1.92871 -0.00320 0.00000 -0.00925 -0.00907 1.91964 A10 1.92601 -0.00300 0.00000 -0.00832 -0.00816 1.91785 A11 1.92661 -0.00143 0.00000 -0.00550 -0.00537 1.92124 A12 1.88424 -0.00356 0.00000 -0.00418 -0.00507 1.87917 A13 1.88449 -0.01607 0.00000 -0.02272 -0.02298 1.86151 A14 1.88345 -0.01595 0.00000 -0.02256 -0.02282 1.86063 D1 0.07160 -0.00007 0.00000 -0.00300 -0.00304 0.06856 D2 -3.06999 -0.00040 0.00000 -0.00283 -0.00288 -3.07287 D3 -3.06999 0.00018 0.00000 -0.00098 -0.00096 -3.07095 D4 0.07160 -0.00014 0.00000 -0.00081 -0.00080 0.07080 D5 -0.02374 0.00113 0.00000 0.00401 0.00401 -0.01973 D6 3.11785 0.00088 0.00000 0.00199 0.00202 3.11987 D7 -0.09210 0.00060 0.00000 0.00316 0.00311 -0.08899 D8 3.04950 0.00093 0.00000 0.00299 0.00295 3.05245 D9 -2.14474 0.00633 0.00000 0.01575 0.01587 -2.12887 D10 2.07375 -0.00662 0.00000 -0.01653 -0.01658 2.05717 D11 -0.03317 -0.00087 0.00000 -0.00223 -0.00216 -0.03533 D12 2.18943 -0.00718 0.00000 -0.01837 -0.01843 2.17100 D13 -2.02914 0.00583 0.00000 0.01403 0.01414 -2.01500 D14 0.07741 -0.00092 0.00000 -0.00205 -0.00205 0.07536 Item Value Threshold Converged? Maximum Force 0.147344 0.000450 NO RMS Force 0.036511 0.000300 NO Maximum Displacement 0.127012 0.001800 NO RMS Displacement 0.059883 0.001200 NO Predicted change in Energy=-5.352778D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.907637 0.713535 -0.003932 2 6 0 0.510147 0.713551 -0.001686 3 6 0 -0.196857 2.956899 -0.131068 4 1 0 -0.230154 3.681926 0.707484 5 1 0 -0.160454 3.514056 -1.089899 6 8 0 -1.392547 2.085647 -0.100302 7 8 0 0.994553 2.089087 -0.002303 8 1 0 -1.548664 -0.131146 0.055672 9 1 0 1.151203 -0.133202 0.000043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417786 0.000000 3 C 2.356704 2.355675 0.000000 4 H 3.126730 3.140417 1.109027 0.000000 5 H 3.095242 3.078432 1.109552 1.806550 0.000000 6 O 1.458464 2.347897 1.479764 2.133490 2.130190 7 O 2.347439 1.458338 1.479573 2.130925 2.132473 8 H 1.062052 2.226097 3.376133 4.086911 4.065336 9 H 2.226162 1.062048 3.373897 4.118716 4.026277 6 7 8 9 6 O 0.000000 7 O 2.389113 0.000000 8 H 2.227750 3.376499 0.000000 9 H 3.376984 2.227805 2.700440 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 1.042138 0.707589 -0.012726 2 6 0 1.040080 -0.709766 0.022157 3 6 0 -1.205876 0.000771 0.017155 4 1 0 -1.886676 0.012186 -0.858243 5 1 0 -1.811758 -0.010375 0.946612 6 8 0 -0.332377 1.195094 0.000046 7 8 0 -0.334396 -1.193754 -0.035457 8 1 0 1.889743 1.346689 -0.045470 9 1 0 1.884820 -1.350790 0.080870 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0501767 8.0162784 4.1271197 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 115.3406792725 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: "H:\computaional year 3\exercise 2\13dioxole.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000312 0.000053 0.000029 Ang= 0.04 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) = -0.682898225625E-01 A.U. after 12 cycles NFock= 11 Conv=0.68D-08 -V/T= 0.9955 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 0.079934385 0.040854709 -0.003911598 2 6 -0.079957562 0.040785201 0.000722093 3 6 0.000146816 -0.012972819 0.000965477 4 1 0.000261272 -0.011580189 0.000675448 5 1 -0.000362996 -0.010922962 0.001520377 6 8 0.025340180 -0.034556515 0.004197676 7 8 -0.025331089 -0.034526249 -0.003757671 8 1 -0.010346203 0.011425411 -0.001500211 9 1 0.010315196 0.011493413 0.001088410 ------------------------------------------------------------------- Cartesian Forces: Max 0.079957562 RMS 0.027714131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.072766634 RMS 0.019255405 Search for a local minimum. Step number 2 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.22D-02 DEPred=-5.35D-02 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 3.02D-01 DXNew= 5.0454D-01 9.0549D-01 Trust test= 9.74D-01 RLast= 3.02D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00346 0.00366 0.00421 0.06755 Eigenvalues --- 0.09474 0.11483 0.11845 0.15229 0.16000 Eigenvalues --- 0.22519 0.23402 0.28318 0.29254 0.29765 Eigenvalues --- 0.30168 0.31640 0.31677 0.35738 0.37230 Eigenvalues --- 0.40437 RFO step: Lambda=-4.41360093D-03 EMin= 2.34003291D-03 Quartic linear search produced a step of 0.76337. Iteration 1 RMS(Cart)= 0.06967721 RMS(Int)= 0.00354442 Iteration 2 RMS(Cart)= 0.00308965 RMS(Int)= 0.00145903 Iteration 3 RMS(Cart)= 0.00000743 RMS(Int)= 0.00145901 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00145901 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67923 -0.07277 -0.15013 0.01102 -0.13867 2.54055 R2 2.75610 -0.05054 -0.09187 -0.02656 -0.11812 2.63798 R3 2.00699 -0.00293 -0.01147 0.01703 0.00556 2.01255 R4 2.75586 -0.05036 -0.09164 -0.02524 -0.11697 2.63889 R5 2.00698 -0.00294 -0.01147 0.01700 0.00553 2.01251 R6 2.09576 -0.00707 -0.01413 0.00146 -0.01267 2.08309 R7 2.09675 -0.00681 -0.01378 0.00186 -0.01192 2.08483 R8 2.79635 -0.02835 -0.06098 0.01873 -0.04240 2.75394 R9 2.79599 -0.02854 -0.06117 0.01874 -0.04289 2.75309 A1 1.90983 0.01056 0.01960 0.00681 0.02513 1.93496 A2 2.21867 0.00996 0.01462 0.06375 0.07795 2.29662 A3 2.15468 -0.02053 -0.03422 -0.07068 -0.10499 2.04969 A4 1.90940 0.01046 0.01946 0.00756 0.02544 1.93485 A5 2.21880 0.00999 0.01463 0.06336 0.07786 2.29666 A6 2.15498 -0.02044 -0.03409 -0.07093 -0.10486 2.05013 A7 1.90298 0.00887 0.02569 0.02082 0.04650 1.94949 A8 1.92296 -0.00086 -0.00494 -0.00053 -0.00580 1.91716 A9 1.91964 -0.00195 -0.00692 -0.00469 -0.01063 1.90902 A10 1.91785 -0.00192 -0.00623 -0.00646 -0.01165 1.90620 A11 1.92124 -0.00075 -0.00410 -0.00186 -0.00626 1.91498 A12 1.87917 -0.00360 -0.00387 -0.00776 -0.01409 1.86509 A13 1.86151 -0.00870 -0.01754 0.00122 -0.01813 1.84338 A14 1.86063 -0.00862 -0.01742 0.00352 -0.01676 1.84387 D1 0.06856 -0.00084 -0.00232 -0.13271 -0.13665 -0.06809 D2 -3.07287 -0.00071 -0.00220 -0.07242 -0.07408 3.13623 D3 -3.07095 -0.00027 -0.00073 -0.06888 -0.06900 -3.13996 D4 0.07080 -0.00013 -0.00061 -0.00859 -0.00643 0.06437 D5 -0.01973 0.00124 0.00306 0.08674 0.08824 0.06851 D6 3.11987 0.00073 0.00154 0.02592 0.03148 -3.13184 D7 -0.08899 0.00106 0.00237 0.12462 0.12590 0.03692 D8 3.05245 0.00094 0.00226 0.06701 0.07319 3.12564 D9 -2.12887 0.00457 0.01211 0.00264 0.01596 -2.11290 D10 2.05717 -0.00466 -0.01265 -0.01870 -0.03055 2.02662 D11 -0.03533 -0.00049 -0.00165 -0.00807 -0.00840 -0.04374 D12 2.17100 -0.00523 -0.01407 -0.07750 -0.09074 2.08025 D13 -2.01500 0.00404 0.01079 -0.05587 -0.04384 -2.05884 D14 0.07536 -0.00089 -0.00156 -0.06945 -0.06957 0.00579 Item Value Threshold Converged? Maximum Force 0.072767 0.000450 NO RMS Force 0.019255 0.000300 NO Maximum Displacement 0.164630 0.001800 NO RMS Displacement 0.070858 0.001200 NO Predicted change in Energy=-2.170160D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.870027 0.747638 -0.031328 2 6 0 0.473380 0.749375 0.020369 3 6 0 -0.197005 2.916702 -0.131772 4 1 0 -0.191922 3.602911 0.730902 5 1 0 -0.201933 3.465034 -1.089090 6 8 0 -1.367841 2.051281 -0.068645 7 8 0 0.972662 2.050551 -0.067386 8 1 0 -1.577930 -0.047056 0.008027 9 1 0 1.180206 -0.046084 0.062932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344403 0.000000 3 C 2.273299 2.273735 0.000000 4 H 3.032062 3.014987 1.102322 0.000000 5 H 2.991562 3.010274 1.103244 1.825235 0.000000 6 O 1.395956 2.256762 1.457325 2.104665 2.097461 7 O 2.257075 1.396439 1.456875 2.098413 2.103405 8 H 1.064995 2.200530 3.272669 3.970620 3.928334 9 H 2.200531 1.064974 3.273030 3.955260 3.945302 6 7 8 9 6 O 0.000000 7 O 2.340503 0.000000 8 H 2.110221 3.303205 0.000000 9 H 3.302847 2.110909 2.758683 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.997296 0.671087 0.021431 2 6 0 0.996518 -0.672783 -0.016389 3 6 0 -1.174958 0.001013 0.007319 4 1 0 -1.811845 -0.012456 -0.892296 5 1 0 -1.775970 0.016372 0.932358 6 8 0 -0.305674 1.170383 -0.019395 7 8 0 -0.308248 -1.170006 0.003590 8 1 0 1.793967 1.377859 0.019279 9 1 0 1.792093 -1.380698 -0.007070 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6992982 8.3990532 4.3993317 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.1489597845 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: "H:\computaional year 3\exercise 2\13dioxole.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001309 0.001039 -0.000043 Ang= 0.19 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) = -0.860120939758E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 0.9944 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000140478 -0.004533722 0.005406720 2 6 -0.000079402 -0.004755007 -0.004598080 3 6 -0.000196743 0.011070563 -0.000928708 4 1 -0.000742129 -0.005296206 0.001513272 5 1 0.000759078 -0.005181917 -0.000450762 6 8 -0.002308482 0.001060637 -0.001913462 7 8 0.002398136 0.000720910 0.001276815 8 1 -0.006795441 0.003397642 -0.000877888 9 1 0.006824506 0.003517100 0.000572093 ------------------------------------------------------------------- Cartesian Forces: Max 0.011070563 RMS 0.003903117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008603740 RMS 0.003281501 Search for a local minimum. Step number 3 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.77D-02 DEPred=-2.17D-02 R= 8.17D-01 TightC=F SS= 1.41D+00 RLast= 4.06D-01 DXNew= 8.4853D-01 1.2179D+00 Trust test= 8.17D-01 RLast= 4.06D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00374 0.00391 0.00437 0.06951 Eigenvalues --- 0.09438 0.11301 0.11648 0.13680 0.15976 Eigenvalues --- 0.22499 0.23488 0.28876 0.29229 0.29811 Eigenvalues --- 0.30173 0.31662 0.31691 0.36879 0.37230 Eigenvalues --- 0.57404 RFO step: Lambda=-4.09331565D-03 EMin= 2.31589663D-03 Quartic linear search produced a step of 0.01867. Iteration 1 RMS(Cart)= 0.05793601 RMS(Int)= 0.01053393 Iteration 2 RMS(Cart)= 0.00986630 RMS(Int)= 0.00439159 Iteration 3 RMS(Cart)= 0.00010255 RMS(Int)= 0.00439058 Iteration 4 RMS(Cart)= 0.00000054 RMS(Int)= 0.00439058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54055 0.00860 -0.00259 0.00701 0.00367 2.54423 R2 2.63798 0.00196 -0.00221 -0.00985 -0.01288 2.62509 R3 2.01255 0.00195 0.00010 0.00522 0.00532 2.01787 R4 2.63889 0.00165 -0.00218 -0.01140 -0.01401 2.62487 R5 2.01251 0.00193 0.00010 0.00515 0.00526 2.01776 R6 2.08309 -0.00212 -0.00024 -0.00883 -0.00907 2.07402 R7 2.08483 -0.00219 -0.00022 -0.00898 -0.00920 2.07563 R8 2.75394 0.00033 -0.00079 -0.00645 -0.00644 2.74750 R9 2.75309 0.00057 -0.00080 -0.00609 -0.00580 2.74730 A1 1.93496 -0.00154 0.00047 0.00353 -0.00690 1.92806 A2 2.29662 0.00826 0.00146 0.06104 0.05756 2.35418 A3 2.04969 -0.00661 -0.00196 -0.05222 -0.05714 1.99255 A4 1.93485 -0.00150 0.00048 0.00258 -0.00701 1.92783 A5 2.29666 0.00828 0.00145 0.06100 0.05780 2.35446 A6 2.05013 -0.00669 -0.00196 -0.05287 -0.05754 1.99259 A7 1.94949 0.00490 0.00087 0.05422 0.05512 2.00461 A8 1.91716 -0.00244 -0.00011 -0.02196 -0.02139 1.89577 A9 1.90902 -0.00065 -0.00020 -0.00764 -0.00751 1.90150 A10 1.90620 -0.00054 -0.00022 -0.00600 -0.00584 1.90036 A11 1.91498 -0.00236 -0.00012 -0.02057 -0.01996 1.89502 A12 1.86509 0.00090 -0.00026 -0.00063 -0.00368 1.86140 A13 1.84338 0.00113 -0.00034 0.00741 0.00066 1.84405 A14 1.84387 0.00116 -0.00031 0.00578 0.00000 1.84387 D1 -0.06809 0.00227 -0.00255 0.27344 0.26789 0.19980 D2 3.13623 0.00057 -0.00138 0.05930 0.05410 -3.09285 D3 -3.13996 0.00054 -0.00129 0.05151 0.04625 -3.09371 D4 0.06437 -0.00116 -0.00012 -0.16263 -0.16754 -0.10318 D5 0.06851 -0.00179 0.00165 -0.22291 -0.21905 -0.15054 D6 -3.13184 0.00029 0.00059 -0.03123 -0.04250 3.10885 D7 0.03692 -0.00164 0.00235 -0.20036 -0.19584 -0.15892 D8 3.12564 0.00037 0.00137 -0.01564 -0.02587 3.09977 D9 -2.11290 0.00224 0.00030 0.11508 0.11539 -1.99751 D10 2.02662 -0.00193 -0.00057 0.06574 0.06460 2.09122 D11 -0.04374 0.00065 -0.00016 0.09371 0.09322 0.04948 D12 2.08025 -0.00227 -0.00169 0.02780 0.02556 2.10582 D13 -2.05884 0.00186 -0.00082 0.07696 0.07619 -1.98265 D14 0.00579 0.00047 -0.00130 0.05840 0.05683 0.06262 Item Value Threshold Converged? Maximum Force 0.008604 0.000450 NO RMS Force 0.003282 0.000300 NO Maximum Displacement 0.144685 0.001800 NO RMS Displacement 0.065443 0.001200 NO Predicted change in Energy=-2.504890D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.870694 0.753091 0.032234 2 6 0 0.473686 0.748112 -0.040332 3 6 0 -0.196965 2.909975 -0.133894 4 1 0 -0.253185 3.559607 0.748928 5 1 0 -0.139692 3.439989 -1.094225 6 8 0 -1.362018 2.040267 -0.145209 7 8 0 0.966235 2.046551 -0.011334 8 1 0 -1.625707 -0.000686 0.076943 9 1 0 1.227929 -0.006553 0.000899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346346 0.000000 3 C 2.265757 2.265430 0.000000 4 H 2.961671 3.009281 1.097523 0.000000 5 H 3.003779 2.955186 1.098377 1.850514 0.000000 6 O 1.389139 2.247326 1.453915 2.082639 2.086608 7 O 2.247052 1.389024 1.453807 2.086701 2.082642 8 H 1.067813 2.232018 3.249262 3.874412 3.926591 9 H 2.232097 1.067755 3.248788 3.933286 3.866307 6 7 8 9 6 O 0.000000 7 O 2.332107 0.000000 8 H 2.069873 3.304109 0.000000 9 H 3.304337 2.069751 2.854655 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.992104 0.671036 -0.052778 2 6 0 0.991918 -0.671085 0.053803 3 6 0 -1.171263 -0.000160 0.001972 4 1 0 -1.767318 0.033245 -0.918983 5 1 0 -1.757375 -0.033685 0.930293 6 8 0 -0.303024 1.165560 0.035527 7 8 0 -0.302822 -1.165331 -0.039784 8 1 0 1.747683 1.425335 -0.071681 9 1 0 1.747223 -1.425474 0.076448 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8232728 8.3944309 4.4413948 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.3813346972 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: "H:\computaional year 3\exercise 2\13dioxole.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002791 0.000666 -0.000457 Ang= -0.33 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) = -0.858492415546E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 0.9944 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001056291 -0.012029636 -0.011174077 2 6 0.000971565 -0.010742239 0.012457114 3 6 0.000026831 0.010999075 -0.000937892 4 1 0.001275544 -0.000821032 0.001312041 5 1 -0.001287836 -0.001024003 -0.000894209 6 8 -0.005859028 0.006377086 0.004403216 7 8 0.005929505 0.006004356 -0.005189164 8 1 -0.001893379 0.000670936 0.000594742 9 1 0.001893088 0.000565457 -0.000571770 ------------------------------------------------------------------- Cartesian Forces: Max 0.012457114 RMS 0.005685388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010740405 RMS 0.003570736 Search for a local minimum. Step number 4 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 3 DE= 1.63D-04 DEPred=-2.50D-03 R=-6.50D-02 Trust test=-6.50D-02 RLast= 4.98D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.51820. Iteration 1 RMS(Cart)= 0.03445958 RMS(Int)= 0.00173073 Iteration 2 RMS(Cart)= 0.00124931 RMS(Int)= 0.00107698 Iteration 3 RMS(Cart)= 0.00000154 RMS(Int)= 0.00107698 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00107698 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54423 0.00522 -0.00190 0.00000 -0.00171 2.54252 R2 2.62509 0.01060 0.00668 0.00000 0.00683 2.63192 R3 2.01787 0.00089 -0.00276 0.00000 -0.00276 2.01511 R4 2.62487 0.01074 0.00726 0.00000 0.00731 2.63218 R5 2.01776 0.00092 -0.00272 0.00000 -0.00272 2.01504 R6 2.07402 0.00050 0.00470 0.00000 0.00470 2.07872 R7 2.07563 0.00022 0.00477 0.00000 0.00477 2.08040 R8 2.74750 0.00532 0.00334 0.00000 0.00320 2.75070 R9 2.74730 0.00527 0.00300 0.00000 0.00278 2.75008 A1 1.92806 -0.00117 0.00357 0.00000 0.00631 1.93438 A2 2.35418 0.00275 -0.02983 0.00000 -0.02887 2.32531 A3 1.99255 -0.00104 0.02961 0.00000 0.03044 2.02299 A4 1.92783 -0.00117 0.00363 0.00000 0.00617 1.93400 A5 2.35446 0.00272 -0.02995 0.00000 -0.02905 2.32541 A6 1.99259 -0.00102 0.02982 0.00000 0.03058 2.02317 A7 2.00461 0.00131 -0.02856 0.00000 -0.02857 1.97604 A8 1.89577 0.00198 0.01108 0.00000 0.01092 1.90669 A9 1.90150 -0.00185 0.00389 0.00000 0.00378 1.90528 A10 1.90036 -0.00181 0.00303 0.00000 0.00290 1.90326 A11 1.89502 0.00201 0.01034 0.00000 0.01017 1.90519 A12 1.86140 -0.00189 0.00191 0.00000 0.00267 1.86408 A13 1.84405 0.00272 -0.00034 0.00000 0.00114 1.84519 A14 1.84387 0.00269 0.00000 0.00000 0.00125 1.84513 D1 0.19980 -0.00635 -0.13882 0.00000 -0.13824 0.06156 D2 -3.09285 -0.00176 -0.02804 0.00000 -0.02709 -3.11994 D3 -3.09371 -0.00169 -0.02396 0.00000 -0.02297 -3.11668 D4 -0.10318 0.00289 0.08682 0.00000 0.08818 -0.01499 D5 -0.15054 0.00446 0.11351 0.00000 0.11308 -0.03746 D6 3.10885 0.00048 0.02202 0.00000 0.02496 3.13381 D7 -0.15892 0.00448 0.10148 0.00000 0.10106 -0.05786 D8 3.09977 0.00057 0.01341 0.00000 0.01628 3.11605 D9 -1.99751 0.00053 -0.05980 0.00000 -0.05984 -2.05735 D10 2.09122 -0.00122 -0.03347 0.00000 -0.03336 2.05786 D11 0.04948 -0.00164 -0.04831 0.00000 -0.04827 0.00121 D12 2.10582 -0.00132 -0.01325 0.00000 -0.01313 2.09269 D13 -1.98265 0.00042 -0.03948 0.00000 -0.03953 -2.02218 D14 0.06262 -0.00169 -0.02945 0.00000 -0.02942 0.03320 Item Value Threshold Converged? Maximum Force 0.010740 0.000450 NO RMS Force 0.003571 0.000300 NO Maximum Displacement 0.075177 0.001800 NO RMS Displacement 0.034183 0.001200 NO Predicted change in Energy=-9.789086D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.871145 0.749424 -0.000393 2 6 0 0.474269 0.748212 -0.009186 3 6 0 -0.196966 2.913943 -0.132847 4 1 0 -0.220889 3.582634 0.740252 5 1 0 -0.172141 3.453437 -1.092174 6 8 0 -1.365968 2.047066 -0.105427 7 8 0 0.970101 2.049481 -0.040692 8 1 0 -1.601971 -0.026025 0.040595 9 1 0 1.204299 -0.027820 0.033881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345443 0.000000 3 C 2.270947 2.270735 0.000000 4 H 2.999744 3.013113 1.100010 0.000000 5 H 2.998712 2.984786 1.100899 1.837621 0.000000 6 O 1.392751 2.254496 1.455607 2.093884 2.092074 7 O 2.254320 1.392891 1.455277 2.092580 2.093185 8 H 1.066353 2.216459 3.263055 3.926745 3.928643 9 H 2.216473 1.066314 3.262715 3.945314 3.909186 6 7 8 9 6 O 0.000000 7 O 2.336967 0.000000 8 H 2.091584 3.306038 0.000000 9 H 3.306180 2.091791 2.806279 0.000000 Stoichiometry C3H4O2 Framework group C1[X(C3H4O2)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.995882 0.671967 -0.014626 2 6 0 0.995083 -0.673087 0.017708 3 6 0 -1.173424 0.000447 0.004765 4 1 0 -1.790733 0.009168 -0.905661 5 1 0 -1.767261 -0.007533 0.931735 6 8 0 -0.305100 1.168695 0.006886 7 8 0 -0.306396 -1.168149 -0.017089 8 1 0 1.773220 1.401879 -0.023664 9 1 0 1.771492 -1.403845 0.032133 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7551933 8.3936024 4.4136630 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.2444796669 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 Lowest energy guess from the checkpoint file: "H:\computaional year 3\exercise 2\13dioxole.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001281 0.000310 -0.000183 Ang= -0.15 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001494 -0.000352 0.000274 Ang= 0.18 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) = -0.869770272100E-01 A.U. after 10 cycles NFock= 9 Conv=0.20D-08 -V/T= 0.9943 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 0.000623758 -0.007700249 -0.002811381 2 6 -0.000664446 -0.007317328 0.003790847 3 6 -0.000050569 0.010654941 -0.000899740 4 1 0.000234660 -0.003140978 0.001353145 5 1 -0.000248088 -0.003171179 -0.000627107 6 8 -0.003831560 0.003201388 0.001336940 7 8 0.003929471 0.002981273 -0.001966202 8 1 -0.004309157 0.002244546 -0.000137375 9 1 0.004315929 0.002247586 -0.000039129 ------------------------------------------------------------------- Cartesian Forces: Max 0.010654941 RMS 0.003725601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006049207 RMS 0.002607921 Search for a local minimum. Step number 5 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 3 5 ITU= 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00389 0.00430 0.02031 0.05753 Eigenvalues --- 0.07040 0.11252 0.11747 0.12082 0.15992 Eigenvalues --- 0.22502 0.23640 0.28687 0.29228 0.30172 Eigenvalues --- 0.31453 0.31512 0.31677 0.36918 0.37230 Eigenvalues --- 0.52447 RFO step: Lambda=-3.05165936D-03 EMin= 2.31031265D-03 Quartic linear search produced a step of -0.00203. Iteration 1 RMS(Cart)= 0.05142970 RMS(Int)= 0.00248591 Iteration 2 RMS(Cart)= 0.00220959 RMS(Int)= 0.00129510 Iteration 3 RMS(Cart)= 0.00000272 RMS(Int)= 0.00129510 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00129510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54252 0.00605 0.00000 0.02877 0.02847 2.57098 R2 2.63192 0.00575 0.00001 0.01319 0.01317 2.64509 R3 2.01511 0.00132 -0.00001 0.00715 0.00715 2.02226 R4 2.63218 0.00573 0.00001 0.01233 0.01211 2.64429 R5 2.01504 0.00132 -0.00001 0.00709 0.00708 2.02212 R6 2.07872 -0.00084 0.00001 -0.01190 -0.01190 2.06682 R7 2.08040 -0.00101 0.00001 -0.01267 -0.01266 2.06773 R8 2.75070 0.00245 0.00001 0.00038 0.00072 2.75142 R9 2.75008 0.00252 0.00001 0.00166 0.00188 2.75195 A1 1.93438 -0.00139 0.00000 -0.00773 -0.00907 1.92530 A2 2.32531 0.00543 -0.00006 0.08369 0.08369 2.40900 A3 2.02299 -0.00400 0.00005 -0.07441 -0.07421 1.94878 A4 1.93400 -0.00137 0.00000 -0.00700 -0.00859 1.92541 A5 2.32541 0.00543 -0.00006 0.08384 0.08387 2.40928 A6 2.02317 -0.00402 0.00005 -0.07503 -0.07479 1.94838 A7 1.97604 0.00317 -0.00005 0.08628 0.08635 2.06239 A8 1.90669 -0.00031 0.00002 -0.02692 -0.02708 1.87961 A9 1.90528 -0.00120 0.00001 -0.01895 -0.01929 1.88598 A10 1.90326 -0.00113 0.00001 -0.01592 -0.01615 1.88711 A11 1.90519 -0.00024 0.00002 -0.02416 -0.02422 1.88097 A12 1.86408 -0.00048 0.00000 -0.00533 -0.00596 1.85812 A13 1.84519 0.00168 0.00000 0.01303 0.01233 1.85752 A14 1.84513 0.00167 0.00000 0.01364 0.01245 1.85758 D1 0.06156 -0.00184 -0.00026 -0.10380 -0.10239 -0.04083 D2 -3.11994 -0.00060 -0.00005 -0.04641 -0.04471 3.11854 D3 -3.11668 -0.00058 -0.00005 -0.05013 -0.04859 3.11791 D4 -0.01499 0.00066 0.00016 0.00726 0.00908 -0.00591 D5 -0.03746 0.00131 0.00022 0.06654 0.06623 0.02877 D6 3.13381 0.00007 0.00004 0.01967 0.02421 -3.12516 D7 -0.05786 0.00139 0.00019 0.09326 0.09293 0.03507 D8 3.11605 0.00015 0.00002 0.04306 0.04783 -3.11930 D9 -2.05735 0.00144 -0.00011 0.03187 0.03140 -2.02595 D10 2.05786 -0.00156 -0.00006 -0.04749 -0.04751 2.01035 D11 0.00121 -0.00041 -0.00009 -0.00770 -0.00792 -0.00671 D12 2.09269 -0.00180 -0.00003 -0.09440 -0.09432 1.99837 D13 -2.02218 0.00120 -0.00007 -0.01522 -0.01558 -2.03777 D14 0.03320 -0.00053 -0.00006 -0.04963 -0.04977 -0.01657 Item Value Threshold Converged? Maximum Force 0.006049 0.000450 NO RMS Force 0.002608 0.000300 NO Maximum Displacement 0.136902 0.001800 NO RMS Displacement 0.051459 0.001200 NO Predicted change in Energy=-1.655119D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.878587 0.737124 -0.016734 2 6 0 0.481636 0.738000 0.011008 3 6 0 -0.197068 2.917284 -0.136240 4 1 0 -0.198362 3.531711 0.768576 5 1 0 -0.195056 3.425148 -1.105435 6 8 0 -1.364068 2.048295 -0.082703 7 8 0 0.968806 2.045972 -0.088580 8 1 0 -1.674417 0.022188 0.009863 9 1 0 1.276705 0.024630 0.074254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.360506 0.000000 3 C 2.287323 2.287269 0.000000 4 H 2.981465 2.973403 1.093715 0.000000 5 H 2.979590 2.987494 1.094197 1.877041 0.000000 6 O 1.399719 2.265454 1.455987 2.069799 2.075643 7 O 2.265194 1.399300 1.456270 2.074710 2.071399 8 H 1.070134 2.271773 3.253535 3.882156 3.874601 9 H 2.271829 1.070061 3.253270 3.867496 3.888607 6 7 8 9 6 O 0.000000 7 O 2.332883 0.000000 8 H 2.051827 3.330468 0.000000 9 H 3.330696 2.051131 2.951824 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 1.003050 0.681850 0.010086 2 6 0 1.005280 -0.678493 -0.010876 3 6 0 -1.179631 -0.001974 -0.001569 4 1 0 -1.737136 -0.005943 -0.942518 5 1 0 -1.746249 0.000098 0.934491 6 8 0 -0.310192 1.165904 -0.007279 7 8 0 -0.305841 -1.166908 0.010359 8 1 0 1.717450 1.478491 0.023623 9 1 0 1.722008 -1.472912 -0.026084 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7448976 8.3125580 4.3936522 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.1246056502 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: "H:\computaional year 3\exercise 2\13dioxole.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000621 0.000838 -0.001130 Ang= 0.18 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) = -0.874629822048E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 0.9943 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 0.016397181 -0.001431795 0.002175631 2 6 -0.016510473 -0.001796455 -0.002013803 3 6 0.000062592 -0.000274523 -0.000122014 4 1 0.000085678 0.002964708 0.000680364 5 1 -0.000040122 0.002553974 -0.000786463 6 8 -0.001061306 -0.000397568 -0.001326488 7 8 0.001054883 0.000148554 0.001311712 8 1 0.002752862 -0.000825705 0.000298640 9 1 -0.002741294 -0.000941190 -0.000217577 ------------------------------------------------------------------- Cartesian Forces: Max 0.016510473 RMS 0.004693268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018052613 RMS 0.003435532 Search for a local minimum. Step number 6 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 3 5 6 DE= -4.86D-04 DEPred=-1.66D-03 R= 2.94D-01 Trust test= 2.94D-01 RLast= 2.87D-01 DXMaxT set to 4.24D-01 ITU= 0 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00399 0.00443 0.02447 0.06567 Eigenvalues --- 0.07322 0.11077 0.11838 0.11951 0.15998 Eigenvalues --- 0.22516 0.23850 0.29138 0.29223 0.30173 Eigenvalues --- 0.31377 0.31669 0.35798 0.36976 0.37230 Eigenvalues --- 0.53786 RFO step: Lambda=-4.35901805D-04 EMin= 2.32046643D-03 Quartic linear search produced a step of -0.40660. Iteration 1 RMS(Cart)= 0.02041760 RMS(Int)= 0.00051387 Iteration 2 RMS(Cart)= 0.00020042 RMS(Int)= 0.00047780 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00047780 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57098 -0.01805 -0.01157 -0.02570 -0.03720 2.53378 R2 2.64509 0.00261 -0.00535 0.01327 0.00790 2.65299 R3 2.02226 -0.00149 -0.00291 0.00022 -0.00269 2.01957 R4 2.64429 0.00287 -0.00492 0.01363 0.00877 2.65306 R5 2.02212 -0.00142 -0.00288 0.00032 -0.00256 2.01956 R6 2.06682 0.00223 0.00484 0.00168 0.00652 2.07334 R7 2.06773 0.00188 0.00515 0.00072 0.00587 2.07360 R8 2.75142 0.00156 -0.00029 0.00729 0.00691 2.75833 R9 2.75195 0.00140 -0.00076 0.00714 0.00634 2.75829 A1 1.92530 0.00220 0.00369 0.00122 0.00529 1.93059 A2 2.40900 -0.00359 -0.03403 0.01288 -0.02113 2.38787 A3 1.94878 0.00139 0.03017 -0.01426 0.01591 1.96470 A4 1.92541 0.00220 0.00349 0.00126 0.00522 1.93063 A5 2.40928 -0.00365 -0.03410 0.01270 -0.02140 2.38789 A6 1.94838 0.00145 0.03041 -0.01415 0.01625 1.96463 A7 2.06239 -0.00203 -0.03511 0.01350 -0.02166 2.04074 A8 1.87961 0.00151 0.01101 0.00018 0.01135 1.89096 A9 1.88598 0.00169 0.00785 -0.00169 0.00628 1.89226 A10 1.88711 0.00163 0.00657 -0.00165 0.00498 1.89209 A11 1.88097 0.00138 0.00985 -0.00018 0.00978 1.89075 A12 1.85812 -0.00464 0.00242 -0.01299 -0.01030 1.84782 A13 1.85752 0.00017 -0.00501 0.00522 0.00036 1.85788 A14 1.85758 0.00010 -0.00506 0.00499 0.00026 1.85784 D1 -0.04083 0.00097 0.04163 -0.00623 0.03481 -0.00602 D2 3.11854 0.00036 0.01818 0.00961 0.02711 -3.13753 D3 3.11791 0.00032 0.01976 0.00753 0.02670 -3.13857 D4 -0.00591 -0.00028 -0.00369 0.02337 0.01901 0.01310 D5 0.02877 -0.00074 -0.02693 0.00135 -0.02548 0.00329 D6 -3.12516 -0.00033 -0.00985 -0.00831 -0.01985 3.13818 D7 0.03507 -0.00070 -0.03779 0.00878 -0.02892 0.00615 D8 -3.11930 -0.00033 -0.01945 -0.00235 -0.02361 3.14027 D9 -2.02595 -0.00001 -0.01277 0.01239 -0.00030 -2.02625 D10 2.01035 0.00041 0.01932 -0.00347 0.01574 2.02609 D11 -0.00671 0.00036 0.00322 0.00409 0.00724 0.00053 D12 1.99837 0.00058 0.03835 -0.01460 0.02361 2.02198 D13 -2.03777 0.00011 0.00634 0.00100 0.00738 -2.03038 D14 -0.01657 0.00034 0.02024 -0.00748 0.01266 -0.00391 Item Value Threshold Converged? Maximum Force 0.018053 0.000450 NO RMS Force 0.003436 0.000300 NO Maximum Displacement 0.049178 0.001800 NO RMS Displacement 0.020399 0.001200 NO Predicted change in Energy=-6.251214D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.868800 0.734553 -0.012272 2 6 0 0.471886 0.734878 0.006584 3 6 0 -0.197066 2.924410 -0.135987 4 1 0 -0.207536 3.552920 0.763255 5 1 0 -0.185879 3.441681 -1.103655 6 8 0 -1.362271 2.046185 -0.096222 7 8 0 0.967065 2.046277 -0.071358 8 1 0 -1.648491 0.004659 0.026228 9 1 0 1.250681 0.004791 0.057436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.340819 0.000000 3 C 2.293906 2.293878 0.000000 4 H 2.996982 2.995918 1.097165 0.000000 5 H 2.997672 2.998678 1.097304 1.870347 0.000000 6 O 1.403901 2.257040 1.459644 2.083834 2.084761 7 O 2.257102 1.403939 1.459622 2.084764 2.083763 8 H 1.068712 2.242678 3.264643 3.899964 3.902434 9 H 2.242679 1.068707 3.264592 3.900486 3.901801 6 7 8 9 6 O 0.000000 7 O 2.329469 0.000000 8 H 2.065126 3.319467 0.000000 9 H 3.319400 2.065113 2.899340 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 1.007001 0.670161 0.001644 2 6 0 1.006641 -0.670652 -0.002135 3 6 0 -1.186918 0.000299 -0.000706 4 1 0 -1.759489 0.000760 -0.936619 5 1 0 -1.762169 0.000117 0.933726 6 8 0 -0.306872 1.164807 0.000004 7 8 0 -0.307509 -1.164661 0.001350 8 1 0 1.738575 1.449224 -0.001087 9 1 0 1.737780 -1.450115 0.000327 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6604532 8.3973498 4.3941363 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.1140341999 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: "H:\computaional year 3\exercise 2\13dioxole.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000226 -0.000171 0.000990 Ang= -0.12 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) = -0.879902193424E-01 A.U. after 12 cycles NFock= 11 Conv=0.52D-08 -V/T= 0.9942 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005606372 0.000572166 0.000443871 2 6 0.005629298 0.000507904 -0.000558090 3 6 -0.000001300 -0.002610537 0.000050663 4 1 0.000033794 0.000269748 -0.000195419 5 1 -0.000039735 0.000257873 0.000221074 6 8 -0.000639597 0.000496596 -0.000186894 7 8 0.000623491 0.000489702 0.000216243 8 1 -0.000040936 0.000001930 -0.000130775 9 1 0.000041357 0.000014619 0.000139327 ------------------------------------------------------------------- Cartesian Forces: Max 0.005629298 RMS 0.001640537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005556665 RMS 0.001029231 Search for a local minimum. Step number 7 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 3 5 6 7 DE= -5.27D-04 DEPred=-6.25D-04 R= 8.43D-01 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 7.1352D-01 3.0849D-01 Trust test= 8.43D-01 RLast= 1.03D-01 DXMaxT set to 4.24D-01 ITU= 1 0 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00396 0.00443 0.02513 0.06980 Eigenvalues --- 0.07331 0.11030 0.11846 0.11899 0.15999 Eigenvalues --- 0.22508 0.24106 0.29164 0.29218 0.30173 Eigenvalues --- 0.31481 0.31669 0.36844 0.37230 0.41320 Eigenvalues --- 0.63614 RFO step: Lambda=-5.33519625D-05 EMin= 2.32301319D-03 Quartic linear search produced a step of -0.14770. Iteration 1 RMS(Cart)= 0.00275690 RMS(Int)= 0.00002374 Iteration 2 RMS(Cart)= 0.00001121 RMS(Int)= 0.00001578 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53378 0.00556 0.00550 0.00388 0.00938 2.54316 R2 2.65299 -0.00054 -0.00117 -0.00083 -0.00200 2.65099 R3 2.01957 0.00002 0.00040 -0.00102 -0.00062 2.01895 R4 2.65306 -0.00056 -0.00129 -0.00069 -0.00198 2.65108 R5 2.01956 0.00003 0.00038 -0.00099 -0.00061 2.01895 R6 2.07334 -0.00001 -0.00096 0.00141 0.00045 2.07379 R7 2.07360 -0.00007 -0.00087 0.00116 0.00030 2.07390 R8 2.75833 -0.00005 -0.00102 -0.00007 -0.00109 2.75723 R9 2.75829 -0.00004 -0.00094 -0.00017 -0.00111 2.75717 A1 1.93059 -0.00033 -0.00078 0.00091 0.00015 1.93074 A2 2.38787 0.00020 0.00312 -0.00672 -0.00362 2.38425 A3 1.96470 0.00013 -0.00235 0.00586 0.00350 1.96819 A4 1.93063 -0.00034 -0.00077 0.00084 0.00008 1.93071 A5 2.38789 0.00021 0.00316 -0.00676 -0.00362 2.38427 A6 1.96463 0.00014 -0.00240 0.00600 0.00357 1.96821 A7 2.04074 -0.00030 0.00320 -0.00975 -0.00656 2.03418 A8 1.89096 -0.00039 -0.00168 0.00255 0.00085 1.89181 A9 1.89226 -0.00041 -0.00093 0.00080 -0.00013 1.89213 A10 1.89209 -0.00039 -0.00074 0.00066 -0.00008 1.89201 A11 1.89075 -0.00037 -0.00144 0.00243 0.00096 1.89171 A12 1.84782 0.00215 0.00152 0.00469 0.00620 1.85402 A13 1.85788 -0.00075 -0.00005 -0.00319 -0.00323 1.85466 A14 1.85784 -0.00073 -0.00004 -0.00317 -0.00319 1.85465 D1 -0.00602 0.00015 -0.00514 0.01186 0.00673 0.00070 D2 -3.13753 -0.00002 -0.00400 -0.00051 -0.00450 3.14115 D3 -3.13857 0.00000 -0.00394 0.00380 -0.00015 -3.13872 D4 0.01310 -0.00017 -0.00281 -0.00858 -0.01138 0.00173 D5 0.00329 -0.00011 0.00376 -0.00630 -0.00252 0.00076 D6 3.13818 0.00000 0.00293 -0.00039 0.00256 3.14074 D7 0.00615 -0.00014 0.00427 -0.01231 -0.00801 -0.00187 D8 3.14027 -0.00001 0.00349 -0.00321 0.00031 3.14058 D9 -2.02625 -0.00041 0.00004 -0.00586 -0.00581 -2.03206 D10 2.02609 0.00050 -0.00232 0.00418 0.00188 2.02797 D11 0.00053 0.00002 -0.00107 -0.00133 -0.00238 -0.00185 D12 2.02198 0.00051 -0.00349 0.01372 0.01025 2.03224 D13 -2.03038 -0.00040 -0.00109 0.00369 0.00261 -2.02778 D14 -0.00391 0.00006 -0.00187 0.00799 0.00616 0.00225 Item Value Threshold Converged? Maximum Force 0.005557 0.000450 NO RMS Force 0.001029 0.000300 NO Maximum Displacement 0.006090 0.001800 NO RMS Displacement 0.002757 0.001200 NO Predicted change in Energy=-4.264733D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.871281 0.736408 -0.011241 2 6 0 0.474418 0.736471 0.003791 3 6 0 -0.197070 2.921208 -0.135431 4 1 0 -0.207698 3.554616 0.760659 5 1 0 -0.185732 3.439767 -1.102587 6 8 0 -1.364543 2.046991 -0.095126 7 8 0 0.969281 2.047210 -0.068135 8 1 0 -1.648064 0.003808 0.025485 9 1 0 1.250280 0.003876 0.056595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345783 0.000000 3 C 2.289833 2.289838 0.000000 4 H 2.996409 2.996677 1.097404 0.000000 5 H 2.994856 2.994608 1.097462 1.866912 0.000000 6 O 1.402844 2.260315 1.459066 2.084129 2.084322 7 O 2.260334 1.402890 1.459033 2.084334 2.084073 8 H 1.068384 2.245483 3.262285 3.901714 3.900869 9 H 2.245490 1.068385 3.262288 3.902456 3.900151 6 7 8 9 6 O 0.000000 7 O 2.333980 0.000000 8 H 2.066284 3.321860 0.000000 9 H 3.321842 2.066333 2.898511 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 1.005439 0.672769 0.000236 2 6 0 1.005282 -0.673013 0.000496 3 6 0 -1.183375 0.000139 0.000557 4 1 0 -1.761788 0.000614 -0.932038 5 1 0 -1.759117 -0.000173 0.934872 6 8 0 -0.307451 1.167028 -0.000386 7 8 0 -0.307776 -1.166952 -0.000861 8 1 0 1.739497 1.449042 -0.001212 9 1 0 1.739152 -1.449468 0.000616 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6848851 8.3640828 4.3907634 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.0972197383 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: "H:\computaional year 3\exercise 2\13dioxole.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 -0.000138 -0.000067 Ang= -0.02 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) = -0.880307013088E-01 A.U. after 10 cycles NFock= 9 Conv=0.84D-08 -V/T= 0.9942 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000312154 -0.000010998 0.000080110 2 6 -0.000303462 0.000006595 0.000071084 3 6 -0.000007372 -0.000222772 0.000010030 4 1 0.000018795 0.000033718 -0.000008834 5 1 -0.000020855 0.000050956 0.000019310 6 8 0.000231098 0.000020467 -0.000026918 7 8 -0.000230257 -0.000014399 -0.000056516 8 1 -0.000035198 0.000064605 -0.000067844 9 1 0.000035098 0.000071827 -0.000020422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000312154 RMS 0.000119212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000305010 RMS 0.000080701 Search for a local minimum. Step number 8 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 4 3 5 6 7 8 DE= -4.05D-05 DEPred=-4.26D-05 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 2.68D-02 DXNew= 7.1352D-01 8.0455D-02 Trust test= 9.49D-01 RLast= 2.68D-02 DXMaxT set to 4.24D-01 ITU= 1 1 0 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00398 0.00443 0.02490 0.07017 Eigenvalues --- 0.07276 0.11087 0.11748 0.11941 0.16000 Eigenvalues --- 0.22510 0.24418 0.29193 0.29224 0.30174 Eigenvalues --- 0.31449 0.31665 0.36828 0.37230 0.40819 Eigenvalues --- 0.67760 RFO step: Lambda=-1.98616842D-06 EMin= 2.33499533D-03 Quartic linear search produced a step of -0.04820. Iteration 1 RMS(Cart)= 0.00188406 RMS(Int)= 0.00000865 Iteration 2 RMS(Cart)= 0.00000607 RMS(Int)= 0.00000537 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000537 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54316 -0.00031 -0.00045 0.00009 -0.00036 2.54280 R2 2.65099 -0.00006 0.00010 -0.00016 -0.00006 2.65093 R3 2.01895 -0.00002 0.00003 -0.00005 -0.00002 2.01894 R4 2.65108 -0.00008 0.00010 -0.00024 -0.00014 2.65094 R5 2.01895 -0.00002 0.00003 -0.00005 -0.00003 2.01893 R6 2.07379 0.00001 -0.00002 0.00008 0.00005 2.07385 R7 2.07390 0.00001 -0.00001 0.00004 0.00003 2.07393 R8 2.75723 -0.00021 0.00005 -0.00059 -0.00054 2.75670 R9 2.75717 -0.00019 0.00005 -0.00055 -0.00050 2.75668 A1 1.93074 -0.00002 -0.00001 -0.00012 -0.00013 1.93060 A2 2.38425 0.00009 0.00017 0.00051 0.00067 2.38492 A3 1.96819 -0.00006 -0.00017 -0.00037 -0.00056 1.96764 A4 1.93071 -0.00002 0.00000 -0.00012 -0.00013 1.93058 A5 2.38427 0.00009 0.00017 0.00052 0.00068 2.38495 A6 1.96821 -0.00007 -0.00017 -0.00039 -0.00057 1.96764 A7 2.03418 -0.00004 0.00032 -0.00075 -0.00043 2.03375 A8 1.89181 0.00005 -0.00004 0.00030 0.00026 1.89207 A9 1.89213 0.00001 0.00001 0.00001 0.00002 1.89214 A10 1.89201 0.00001 0.00000 0.00002 0.00002 1.89203 A11 1.89171 0.00005 -0.00005 0.00034 0.00030 1.89201 A12 1.85402 -0.00009 -0.00030 0.00015 -0.00015 1.85387 A13 1.85466 0.00006 0.00016 0.00004 0.00020 1.85485 A14 1.85465 0.00007 0.00015 0.00006 0.00022 1.85487 D1 0.00070 -0.00002 -0.00032 -0.00051 -0.00083 -0.00013 D2 3.14115 0.00002 0.00022 0.00690 0.00712 -3.13492 D3 -3.13872 -0.00006 0.00001 -0.01208 -0.01208 3.13239 D4 0.00173 -0.00001 0.00055 -0.00468 -0.00413 -0.00240 D5 0.00076 0.00001 0.00012 -0.00241 -0.00229 -0.00153 D6 3.14074 0.00003 -0.00012 0.00621 0.00608 -3.13636 D7 -0.00187 0.00003 0.00039 0.00320 0.00359 0.00172 D8 3.14058 -0.00001 -0.00002 -0.00232 -0.00233 3.13825 D9 -2.03206 0.00001 0.00028 0.00400 0.00428 -2.02778 D10 2.02797 0.00003 -0.00009 0.00472 0.00463 2.03259 D11 -0.00185 0.00001 0.00011 0.00423 0.00435 0.00250 D12 2.03224 0.00000 -0.00049 -0.00408 -0.00458 2.02766 D13 -2.02778 -0.00001 -0.00013 -0.00478 -0.00491 -2.03268 D14 0.00225 -0.00002 -0.00030 -0.00452 -0.00481 -0.00257 Item Value Threshold Converged? Maximum Force 0.000305 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.006031 0.001800 NO RMS Displacement 0.001884 0.001200 NO Predicted change in Energy=-1.089367D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.871220 0.736451 -0.008050 2 6 0 0.474291 0.736498 0.006702 3 6 0 -0.197066 2.920965 -0.135934 4 1 0 -0.206903 3.553498 0.760818 5 1 0 -0.186538 3.440907 -1.102371 6 8 0 -1.364251 2.046828 -0.095886 7 8 0 0.969019 2.046910 -0.070470 8 1 0 -1.648419 0.004036 0.022830 9 1 0 1.250678 0.004259 0.056370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345591 0.000000 3 C 2.289746 2.289751 0.000000 4 H 2.994700 2.994696 1.097432 0.000000 5 H 2.996733 2.996759 1.097475 1.866699 0.000000 6 O 1.402812 2.260028 1.458780 2.084095 2.084101 7 O 2.260017 1.402816 1.458770 2.084139 2.084072 8 H 1.068375 2.245587 3.261917 3.901446 3.900674 9 H 2.245596 1.068371 3.261919 3.901011 3.901130 6 7 8 9 6 O 0.000000 7 O 2.333408 0.000000 8 H 2.065876 3.321599 0.000000 9 H 3.321614 2.065876 2.899291 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 1.005368 0.672826 -0.001168 2 6 0 1.005418 -0.672765 -0.001119 3 6 0 -1.183281 -0.000042 -0.000388 4 1 0 -1.759502 -0.000115 -0.934373 5 1 0 -1.761639 0.000019 0.932324 6 8 0 -0.307633 1.166697 0.000549 7 8 0 -0.307557 -1.166712 0.000798 8 1 0 1.738764 1.449694 0.004492 9 1 0 1.738858 -1.449597 0.002837 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6855678 8.3671981 4.3917695 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.1035557932 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: "H:\computaional year 3\exercise 2\13dioxole.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000026 0.000125 -0.000079 Ang= 0.02 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) = -0.880287586264E-01 A.U. after 10 cycles NFock= 9 Conv=0.76D-08 -V/T= 0.9942 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000084757 -0.000089574 -0.000395301 2 6 -0.000079590 -0.000078250 -0.000303758 3 6 -0.000004417 -0.000053297 -0.000013943 4 1 0.000001581 0.000048068 0.000010038 5 1 0.000000403 0.000025954 0.000010473 6 8 0.000019699 0.000035103 0.000111578 7 8 -0.000017216 0.000036427 0.000129955 8 1 -0.000020704 0.000039873 0.000254179 9 1 0.000015487 0.000035696 0.000196779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395301 RMS 0.000125003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000226891 RMS 0.000064294 Search for a local minimum. Step number 9 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 4 3 5 6 7 8 9 DE= 1.94D-06 DEPred=-1.09D-06 R=-1.78D+00 Trust test=-1.78D+00 RLast= 2.01D-02 DXMaxT set to 2.12D-01 ITU= -1 1 1 0 0 -1 1 1 0 Eigenvalues --- 0.00209 0.00415 0.02472 0.02505 0.06783 Eigenvalues --- 0.07318 0.10119 0.11087 0.11935 0.16000 Eigenvalues --- 0.22510 0.24509 0.27763 0.29224 0.30170 Eigenvalues --- 0.31324 0.31665 0.36733 0.37230 0.38813 Eigenvalues --- 0.67277 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-8.77310186D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.26471 0.73529 Iteration 1 RMS(Cart)= 0.00184811 RMS(Int)= 0.00000644 Iteration 2 RMS(Cart)= 0.00000543 RMS(Int)= 0.00000214 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000214 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54280 -0.00005 0.00027 -0.00027 -0.00001 2.54279 R2 2.65093 0.00004 0.00004 -0.00004 0.00000 2.65094 R3 2.01894 0.00000 0.00001 -0.00003 -0.00002 2.01891 R4 2.65094 0.00004 0.00010 -0.00013 -0.00002 2.65091 R5 2.01893 0.00000 0.00002 -0.00004 -0.00002 2.01890 R6 2.07385 0.00004 -0.00004 0.00010 0.00006 2.07391 R7 2.07393 0.00000 -0.00002 0.00004 0.00002 2.07395 R8 2.75670 -0.00002 0.00040 -0.00062 -0.00022 2.75647 R9 2.75668 -0.00002 0.00036 -0.00057 -0.00020 2.75647 A1 1.93060 -0.00001 0.00010 -0.00016 -0.00005 1.93055 A2 2.38492 0.00004 -0.00049 0.00076 0.00027 2.38519 A3 1.96764 -0.00002 0.00041 -0.00060 -0.00019 1.96745 A4 1.93058 -0.00001 0.00009 -0.00015 -0.00006 1.93053 A5 2.38495 0.00003 -0.00050 0.00077 0.00027 2.38522 A6 1.96764 -0.00002 0.00042 -0.00061 -0.00020 1.96744 A7 2.03375 -0.00003 0.00032 -0.00067 -0.00035 2.03339 A8 1.89207 0.00000 -0.00019 0.00032 0.00012 1.89219 A9 1.89214 0.00000 -0.00001 0.00000 -0.00001 1.89213 A10 1.89203 0.00003 -0.00002 0.00007 0.00005 1.89209 A11 1.89201 0.00003 -0.00022 0.00041 0.00019 1.89219 A12 1.85387 -0.00003 0.00011 -0.00008 0.00003 1.85390 A13 1.85485 0.00003 -0.00014 0.00018 0.00004 1.85489 A14 1.85487 0.00003 -0.00016 0.00020 0.00004 1.85491 D1 -0.00013 0.00000 0.00061 -0.00057 0.00004 -0.00009 D2 -3.13492 -0.00020 -0.00523 -0.00359 -0.00883 3.13944 D3 3.13239 0.00023 0.00888 -0.00077 0.00811 3.14050 D4 -0.00240 0.00002 0.00304 -0.00378 -0.00075 -0.00315 D5 -0.00153 0.00003 0.00168 -0.00176 -0.00008 -0.00160 D6 -3.13636 -0.00014 -0.00447 -0.00162 -0.00609 3.14074 D7 0.00172 -0.00003 -0.00264 0.00266 0.00002 0.00174 D8 3.13825 0.00013 0.00171 0.00490 0.00661 -3.13832 D9 -2.02778 -0.00002 -0.00315 0.00316 0.00002 -2.02776 D10 2.03259 0.00000 -0.00340 0.00374 0.00034 2.03294 D11 0.00250 -0.00004 -0.00320 0.00328 0.00008 0.00258 D12 2.02766 0.00002 0.00337 -0.00328 0.00009 2.02775 D13 -2.03268 0.00000 0.00361 -0.00384 -0.00023 -2.03291 D14 -0.00257 0.00004 0.00354 -0.00360 -0.00006 -0.00263 Item Value Threshold Converged? Maximum Force 0.000227 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.005548 0.001800 NO RMS Displacement 0.001848 0.001200 NO Predicted change in Energy=-2.684637D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.871188 0.736229 -0.010562 2 6 0 0.474319 0.736268 0.004088 3 6 0 -0.197068 2.920837 -0.135879 4 1 0 -0.206773 3.552382 0.761610 5 1 0 -0.186685 3.442211 -1.101559 6 8 0 -1.364165 2.046731 -0.096857 7 8 0 0.968954 2.046791 -0.071571 8 1 0 -1.648635 0.004326 0.025434 9 1 0 1.250832 0.004579 0.059306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345588 0.000000 3 C 2.289684 2.289692 0.000000 4 H 2.994731 2.994699 1.097465 0.000000 5 H 2.996858 2.996916 1.097487 1.866532 0.000000 6 O 1.402815 2.259984 1.458664 2.084109 2.084047 7 O 2.259960 1.402803 1.458663 2.084065 2.084124 8 H 1.068363 2.245691 3.261763 3.899951 3.902110 9 H 2.245698 1.068358 3.261758 3.899326 3.902739 6 7 8 9 6 O 0.000000 7 O 2.333256 0.000000 8 H 2.065743 3.321572 0.000000 9 H 3.321593 2.065723 2.899664 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 1.005347 0.672879 -0.000211 2 6 0 1.005473 -0.672709 -0.000100 3 6 0 -1.183202 -0.000107 -0.000866 4 1 0 -1.758883 -0.000323 -0.935222 5 1 0 -1.762452 0.000032 0.931307 6 8 0 -0.307712 1.166604 0.000667 7 8 0 -0.307492 -1.166652 0.000977 8 1 0 1.738502 1.449977 -0.000055 9 1 0 1.738747 -1.449686 -0.002125 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6859092 8.3678910 4.3920211 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.1051828654 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: "H:\computaional year 3\exercise 2\13dioxole.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 0.000037 -0.000028 Ang= 0.01 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) = -0.880310809092E-01 A.U. after 9 cycles NFock= 8 Conv=0.97D-08 -V/T= 0.9942 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074922 -0.000074227 -0.000037053 2 6 -0.000083727 -0.000063783 0.000088905 3 6 -0.000002058 0.000044996 -0.000065588 4 1 -0.000004334 0.000037876 0.000011892 5 1 0.000007581 0.000008626 -0.000000588 6 8 -0.000036059 0.000012335 0.000024990 7 8 0.000042459 0.000025731 0.000035782 8 1 -0.000008414 0.000008093 0.000008387 9 1 0.000009631 0.000000355 -0.000066728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088905 RMS 0.000043081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072590 RMS 0.000026236 Search for a local minimum. Step number 10 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 4 3 5 6 7 8 9 10 DE= -2.32D-06 DEPred=-2.68D-06 R= 8.65D-01 TightC=F SS= 1.41D+00 RLast= 1.50D-02 DXNew= 3.5676D-01 4.5079D-02 Trust test= 8.65D-01 RLast= 1.50D-02 DXMaxT set to 2.12D-01 ITU= 1 -1 1 1 0 0 -1 1 1 0 Eigenvalues --- 0.00310 0.00654 0.02489 0.02706 0.06517 Eigenvalues --- 0.07206 0.08051 0.11088 0.11947 0.16000 Eigenvalues --- 0.22510 0.24044 0.27516 0.29226 0.30174 Eigenvalues --- 0.31362 0.31683 0.36632 0.37231 0.40080 Eigenvalues --- 0.68035 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-8.18491993D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.55574 0.11783 0.32644 Iteration 1 RMS(Cart)= 0.00133320 RMS(Int)= 0.00000156 Iteration 2 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54279 -0.00005 0.00012 -0.00025 -0.00013 2.54266 R2 2.65094 0.00006 0.00002 0.00007 0.00009 2.65102 R3 2.01891 0.00000 0.00002 -0.00001 0.00001 2.01892 R4 2.65091 0.00007 0.00006 0.00004 0.00009 2.65101 R5 2.01890 0.00000 0.00002 -0.00001 0.00001 2.01891 R6 2.07391 0.00003 -0.00005 0.00009 0.00005 2.07396 R7 2.07395 0.00000 -0.00002 0.00001 -0.00001 2.07394 R8 2.75647 0.00005 0.00027 -0.00028 -0.00001 2.75646 R9 2.75647 0.00004 0.00025 -0.00026 -0.00001 2.75647 A1 1.93055 0.00000 0.00007 -0.00010 -0.00003 1.93052 A2 2.38519 0.00001 -0.00034 0.00063 0.00030 2.38549 A3 1.96745 -0.00001 0.00027 -0.00053 -0.00026 1.96718 A4 1.93053 0.00000 0.00007 -0.00008 -0.00002 1.93051 A5 2.38522 0.00001 -0.00034 0.00063 0.00029 2.38550 A6 1.96744 -0.00001 0.00027 -0.00054 -0.00027 1.96717 A7 2.03339 -0.00002 0.00030 -0.00030 0.00000 2.03339 A8 1.89219 0.00001 -0.00014 0.00013 -0.00001 1.89218 A9 1.89213 0.00002 0.00000 -0.00001 -0.00001 1.89213 A10 1.89209 0.00002 -0.00003 0.00010 0.00007 1.89216 A11 1.89219 0.00001 -0.00018 0.00022 0.00004 1.89223 A12 1.85390 -0.00004 0.00004 -0.00014 -0.00011 1.85379 A13 1.85489 0.00002 -0.00008 0.00017 0.00009 1.85498 A14 1.85491 0.00002 -0.00009 0.00017 0.00008 1.85498 D1 -0.00009 0.00000 0.00026 -0.00022 0.00003 -0.00005 D2 3.13944 0.00004 0.00160 0.00047 0.00207 3.14151 D3 3.14050 -0.00001 0.00034 0.00078 0.00112 -3.14156 D4 -0.00315 0.00003 0.00168 0.00147 0.00315 0.00001 D5 -0.00160 0.00001 0.00078 0.00118 0.00196 0.00036 D6 3.14074 0.00001 0.00072 0.00043 0.00115 -3.14130 D7 0.00174 -0.00001 -0.00118 -0.00083 -0.00201 -0.00027 D8 -3.13832 -0.00004 -0.00218 -0.00135 -0.00353 3.14134 D9 -2.02776 -0.00001 -0.00140 -0.00161 -0.00302 -2.03078 D10 2.03294 -0.00001 -0.00166 -0.00140 -0.00306 2.02988 D11 0.00258 -0.00001 -0.00146 -0.00163 -0.00309 -0.00051 D12 2.02775 0.00001 0.00145 0.00158 0.00304 2.03078 D13 -2.03291 0.00001 0.00170 0.00135 0.00306 -2.02986 D14 -0.00263 0.00002 0.00160 0.00151 0.00311 0.00048 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.004270 0.001800 NO RMS Displacement 0.001333 0.001200 NO Predicted change in Energy=-3.043761D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.871154 0.736113 -0.010719 2 6 0 0.474279 0.736187 0.004385 3 6 0 -0.197074 2.920867 -0.135633 4 1 0 -0.207106 3.554005 0.760760 5 1 0 -0.186328 3.440539 -1.102219 6 8 0 -1.364129 2.046767 -0.095431 7 8 0 0.968879 2.046887 -0.069312 8 1 0 -1.648811 0.004407 0.024814 9 1 0 1.251034 0.004581 0.057363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345518 0.000000 3 C 2.289790 2.289792 0.000000 4 H 2.996106 2.996078 1.097490 0.000000 5 H 2.995710 2.995746 1.097481 1.866547 0.000000 6 O 1.402860 2.259940 1.458658 2.084113 2.084091 7 O 2.259929 1.402852 1.458659 2.084074 2.084146 8 H 1.068367 2.245759 3.261752 3.901253 3.900778 9 H 2.245763 1.068364 3.261746 3.901198 3.900826 6 7 8 9 6 O 0.000000 7 O 2.333154 0.000000 8 H 2.065609 3.321579 0.000000 9 H 3.321588 2.065592 2.900028 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 1.005444 0.672797 0.000061 2 6 0 1.005498 -0.672721 0.000036 3 6 0 -1.183259 -0.000048 0.000157 4 1 0 -1.761025 -0.000119 -0.932940 5 1 0 -1.760438 -0.000012 0.933607 6 8 0 -0.307647 1.166566 -0.000166 7 8 0 -0.307548 -1.166587 -0.000137 8 1 0 1.738413 1.450077 0.000143 9 1 0 1.738516 -1.449951 0.000094 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6853423 8.3684300 4.3920240 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.1051172474 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: "H:\computaional year 3\exercise 2\13dioxole.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 -0.000108 0.000025 Ang= -0.01 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) = -0.880313539241E-01 A.U. after 10 cycles NFock= 9 Conv=0.32D-08 -V/T= 0.9942 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006407 -0.000037886 0.000008361 2 6 0.000002253 -0.000038337 0.000001768 3 6 -0.000001465 0.000021914 0.000015428 4 1 -0.000002603 0.000017779 -0.000000640 5 1 0.000004227 0.000019499 -0.000006004 6 8 -0.000044286 0.000012295 -0.000010379 7 8 0.000047819 0.000019972 -0.000010884 8 1 0.000004623 -0.000006376 0.000001342 9 1 -0.000004160 -0.000008862 0.000001008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047819 RMS 0.000018941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051167 RMS 0.000016340 Search for a local minimum. Step number 11 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 4 3 5 6 7 8 9 10 11 DE= -2.73D-07 DEPred=-3.04D-07 R= 8.97D-01 Trust test= 8.97D-01 RLast= 9.68D-03 DXMaxT set to 2.12D-01 ITU= 0 1 -1 1 1 0 0 -1 1 1 0 Eigenvalues --- 0.00341 0.00693 0.02492 0.02708 0.06164 Eigenvalues --- 0.07349 0.08327 0.11088 0.11925 0.16000 Eigenvalues --- 0.22507 0.24303 0.27346 0.29226 0.30175 Eigenvalues --- 0.31387 0.31697 0.36838 0.37231 0.41470 Eigenvalues --- 0.69842 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-1.62866611D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.81450 0.10051 0.02191 0.06307 Iteration 1 RMS(Cart)= 0.00023945 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54266 0.00001 0.00005 -0.00004 0.00000 2.54266 R2 2.65102 0.00004 -0.00001 0.00010 0.00009 2.65111 R3 2.01892 0.00000 0.00000 -0.00001 -0.00001 2.01891 R4 2.65101 0.00005 -0.00001 0.00011 0.00010 2.65111 R5 2.01891 0.00000 0.00000 -0.00001 -0.00001 2.01891 R6 2.07396 0.00001 -0.00002 0.00005 0.00003 2.07398 R7 2.07394 0.00001 0.00000 0.00004 0.00004 2.07397 R8 2.75646 0.00004 0.00005 0.00003 0.00009 2.75655 R9 2.75647 0.00004 0.00005 0.00003 0.00008 2.75655 A1 1.93052 0.00000 0.00002 -0.00001 0.00001 1.93053 A2 2.38549 -0.00001 -0.00012 0.00004 -0.00008 2.38541 A3 1.96718 0.00001 0.00010 -0.00003 0.00007 1.96725 A4 1.93051 0.00000 0.00002 0.00000 0.00002 1.93053 A5 2.38550 -0.00001 -0.00012 0.00003 -0.00009 2.38541 A6 1.96717 0.00001 0.00010 -0.00003 0.00007 1.96725 A7 2.03339 -0.00001 0.00006 -0.00021 -0.00016 2.03324 A8 1.89218 0.00001 -0.00002 0.00008 0.00005 1.89223 A9 1.89213 0.00001 0.00000 0.00007 0.00007 1.89220 A10 1.89216 0.00001 -0.00002 0.00006 0.00004 1.89220 A11 1.89223 0.00000 -0.00004 0.00004 0.00000 1.89223 A12 1.85379 -0.00001 0.00003 -0.00002 0.00000 1.85380 A13 1.85498 0.00000 -0.00003 0.00002 -0.00001 1.85496 A14 1.85498 0.00000 -0.00003 0.00001 -0.00002 1.85496 D1 -0.00005 0.00000 0.00004 0.00004 0.00008 0.00003 D2 3.14151 0.00000 -0.00008 0.00033 0.00025 -3.14142 D3 -3.14156 0.00000 -0.00014 0.00024 0.00011 -3.14145 D4 0.00001 0.00000 -0.00026 0.00054 0.00028 0.00028 D5 0.00036 0.00000 -0.00021 -0.00024 -0.00045 -0.00009 D6 -3.14130 0.00000 -0.00008 -0.00039 -0.00047 3.14141 D7 -0.00027 0.00000 0.00015 0.00018 0.00033 0.00005 D8 3.14134 0.00000 0.00024 -0.00004 0.00020 3.14154 D9 -2.03078 -0.00001 0.00029 0.00023 0.00052 -2.03026 D10 2.02988 0.00000 0.00025 0.00041 0.00065 2.03053 D11 -0.00051 0.00001 0.00029 0.00034 0.00063 0.00012 D12 2.03078 0.00000 -0.00028 -0.00021 -0.00049 2.03029 D13 -2.02986 -0.00001 -0.00024 -0.00040 -0.00064 -2.03049 D14 0.00048 0.00000 -0.00027 -0.00032 -0.00059 -0.00011 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000762 0.001800 YES RMS Displacement 0.000239 0.001200 YES Predicted change in Energy=-1.893606D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3455 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4029 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0684 -DE/DX = 0.0 ! ! R4 R(2,7) 1.4029 -DE/DX = 0.0001 ! ! R5 R(2,9) 1.0684 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0975 -DE/DX = 0.0 ! ! R7 R(3,5) 1.0975 -DE/DX = 0.0 ! ! R8 R(3,6) 1.4587 -DE/DX = 0.0 ! ! R9 R(3,7) 1.4587 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.6104 -DE/DX = 0.0 ! ! A2 A(2,1,8) 136.6783 -DE/DX = 0.0 ! ! A3 A(6,1,8) 112.7113 -DE/DX = 0.0 ! ! A4 A(1,2,7) 110.6101 -DE/DX = 0.0 ! ! A5 A(1,2,9) 136.6791 -DE/DX = 0.0 ! ! A6 A(7,2,9) 112.7107 -DE/DX = 0.0 ! ! A7 A(4,3,5) 116.5048 -DE/DX = 0.0 ! ! A8 A(4,3,6) 108.4139 -DE/DX = 0.0 ! ! A9 A(4,3,7) 108.4108 -DE/DX = 0.0 ! ! A10 A(5,3,6) 108.4128 -DE/DX = 0.0 ! ! A11 A(5,3,7) 108.4171 -DE/DX = 0.0 ! ! A12 A(6,3,7) 106.2144 -DE/DX = 0.0 ! ! A13 A(1,6,3) 106.2823 -DE/DX = 0.0 ! ! A14 A(2,7,3) 106.2828 -DE/DX = 0.0 ! ! D1 D(6,1,2,7) -0.0031 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -180.0046 -DE/DX = 0.0 ! ! D3 D(8,1,2,7) -179.9982 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0003 -DE/DX = 0.0 ! ! D5 D(2,1,6,3) 0.0206 -DE/DX = 0.0 ! ! D6 D(8,1,6,3) 180.0169 -DE/DX = 0.0 ! ! D7 D(1,2,7,3) -0.0157 -DE/DX = 0.0 ! ! D8 D(9,2,7,3) 179.9855 -DE/DX = 0.0 ! ! D9 D(4,3,6,1) -116.3549 -DE/DX = 0.0 ! ! D10 D(5,3,6,1) 116.3034 -DE/DX = 0.0 ! ! D11 D(7,3,6,1) -0.0291 -DE/DX = 0.0 ! ! D12 D(4,3,7,2) 116.3553 -DE/DX = 0.0 ! ! D13 D(5,3,7,2) -116.3023 -DE/DX = 0.0 ! ! D14 D(6,3,7,2) 0.0274 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.871154 0.736113 -0.010719 2 6 0 0.474279 0.736187 0.004385 3 6 0 -0.197074 2.920867 -0.135633 4 1 0 -0.207106 3.554005 0.760760 5 1 0 -0.186328 3.440539 -1.102219 6 8 0 -1.364129 2.046767 -0.095431 7 8 0 0.968879 2.046887 -0.069312 8 1 0 -1.648811 0.004407 0.024814 9 1 0 1.251034 0.004581 0.057363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345518 0.000000 3 C 2.289790 2.289792 0.000000 4 H 2.996106 2.996078 1.097490 0.000000 5 H 2.995710 2.995746 1.097481 1.866547 0.000000 6 O 1.402860 2.259940 1.458658 2.084113 2.084091 7 O 2.259929 1.402852 1.458659 2.084074 2.084146 8 H 1.068367 2.245759 3.261752 3.901253 3.900778 9 H 2.245763 1.068364 3.261746 3.901198 3.900826 6 7 8 9 6 O 0.000000 7 O 2.333154 0.000000 8 H 2.065609 3.321579 0.000000 9 H 3.321588 2.065592 2.900028 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 1.005444 0.672797 0.000061 2 6 0 1.005498 -0.672721 0.000036 3 6 0 -1.183259 -0.000048 0.000157 4 1 0 -1.761025 -0.000119 -0.932940 5 1 0 -1.760438 -0.000012 0.933607 6 8 0 -0.307647 1.166566 -0.000166 7 8 0 -0.307548 -1.166587 -0.000137 8 1 0 1.738413 1.450077 0.000143 9 1 0 1.738516 -1.449951 0.000094 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6853423 8.3684300 4.3920240 ********************************************************************** 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 -- -1.18429 -1.07433 -0.98207 -0.88868 -0.81686 Alpha occ. eigenvalues -- -0.66273 -0.63582 -0.58503 -0.58048 -0.50997 Alpha occ. eigenvalues -- -0.49666 -0.47088 -0.46541 -0.32462 Alpha virt. eigenvalues -- 0.02395 0.04730 0.06924 0.09754 0.14995 Alpha virt. eigenvalues -- 0.16278 0.17398 0.18073 0.19875 0.20037 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18429 -1.07433 -0.98207 -0.88868 -0.81686 1 1 C 1S 0.30234 0.15638 0.46782 0.20707 -0.35749 2 1PX -0.18267 -0.14624 0.06716 0.16014 -0.01302 3 1PY -0.07672 0.11878 -0.13136 -0.21939 -0.26195 4 1PZ -0.00002 -0.00002 -0.00001 0.00005 0.00001 5 2 C 1S 0.30235 -0.15638 0.46782 0.20707 0.35748 6 1PX -0.18268 0.14622 0.06715 0.16012 0.01304 7 1PY 0.07670 0.11880 0.13137 0.21941 -0.26195 8 1PZ -0.00001 0.00002 0.00000 0.00005 -0.00001 9 3 C 1S 0.32603 0.00001 -0.42048 0.48799 0.00001 10 1PX 0.19676 -0.00001 0.02624 -0.12652 -0.00002 11 1PY 0.00001 0.24420 0.00001 -0.00001 0.29846 12 1PZ -0.00004 0.00000 0.00003 0.00005 0.00000 13 4 H 1S 0.09983 0.00000 -0.19041 0.25357 0.00000 14 5 H 1S 0.09985 0.00001 -0.19038 0.25358 0.00001 15 6 O 1S 0.48034 0.62726 -0.15189 -0.36158 0.13934 16 1PX 0.07056 0.06799 0.26709 -0.16027 -0.40040 17 1PY -0.21672 -0.09024 0.05779 -0.17373 -0.06489 18 1PZ 0.00006 0.00005 -0.00001 0.00005 0.00000 19 7 O 1S 0.48036 -0.62724 -0.15191 -0.36157 -0.13935 20 1PX 0.07055 -0.06799 0.26710 -0.16029 0.40041 21 1PY 0.21673 -0.09023 -0.05777 0.17372 -0.06486 22 1PZ 0.00005 -0.00004 -0.00001 0.00005 -0.00001 23 8 H 1S 0.06461 0.06343 0.19137 0.07325 -0.27373 24 9 H 1S 0.06461 -0.06344 0.19138 0.07325 0.27373 6 7 8 9 10 O O O O O Eigenvalues -- -0.66273 -0.63582 -0.58503 -0.58048 -0.50997 1 1 C 1S -0.10195 -0.00003 -0.01670 0.19203 -0.04044 2 1PX -0.26822 -0.00023 -0.32704 0.33128 0.09697 3 1PY -0.29014 0.00018 0.22271 0.13387 0.42778 4 1PZ -0.00004 0.21987 -0.00026 0.00008 0.00007 5 2 C 1S -0.10194 -0.00006 -0.01674 -0.19203 -0.04045 6 1PX -0.26824 -0.00026 -0.32708 -0.33123 0.09702 7 1PY 0.29011 -0.00016 -0.22270 0.13389 -0.42777 8 1PZ -0.00004 0.21987 -0.00026 -0.00009 0.00004 9 3 C 1S -0.12188 0.00008 0.15398 -0.00002 0.07268 10 1PX 0.32925 0.00001 -0.33046 0.00001 0.40824 11 1PY 0.00002 0.00004 0.00002 0.37326 0.00003 12 1PZ -0.00009 0.59809 -0.00022 -0.00005 -0.00021 13 4 H 1S -0.18071 -0.32906 0.20764 0.00000 -0.12898 14 5 H 1S -0.18069 0.32926 0.20726 -0.00003 -0.12908 15 6 O 1S -0.18846 -0.00014 -0.17713 -0.08001 -0.14000 16 1PX 0.04356 0.00026 0.44629 -0.36629 0.00739 17 1PY -0.33248 0.00003 -0.02688 -0.12118 -0.33862 18 1PZ -0.00001 0.40553 -0.00024 0.00012 0.00010 19 7 O 1S -0.18847 -0.00011 -0.17711 0.08004 -0.13998 20 1PX 0.04355 0.00030 0.44635 0.36621 0.00735 21 1PY 0.33249 -0.00004 0.02689 -0.12116 0.33856 22 1PZ -0.00001 0.40553 -0.00028 -0.00018 0.00003 23 8 H 1S -0.30207 -0.00003 -0.04861 0.33255 0.26277 24 9 H 1S -0.30206 -0.00006 -0.04868 -0.33254 0.26277 11 12 13 14 15 O O O O V Eigenvalues -- -0.49666 -0.47088 -0.46541 -0.32462 0.02395 1 1 C 1S -0.07717 0.00003 -0.00008 0.00000 0.00000 2 1PX 0.19891 -0.00016 0.00000 0.00006 0.00001 3 1PY 0.03526 -0.00003 -0.00001 -0.00001 0.00006 4 1PZ -0.00010 0.47704 0.20243 -0.47325 -0.67754 5 2 C 1S 0.07716 0.00002 0.00009 0.00001 -0.00002 6 1PX -0.19890 -0.00014 -0.00001 0.00004 0.00004 7 1PY 0.03519 0.00002 0.00004 0.00003 0.00006 8 1PZ 0.00013 0.47713 -0.20222 -0.47325 0.67754 9 3 C 1S 0.00001 -0.00004 -0.00001 0.00000 0.00000 10 1PX 0.00003 -0.00020 -0.00001 -0.00001 0.00000 11 1PY -0.23907 -0.00001 -0.00016 0.00000 0.00034 12 1PZ 0.00000 -0.41915 -0.00009 -0.13223 0.00000 13 4 H 1S 0.00000 0.30749 0.00007 0.16664 0.00000 14 5 H 1S -0.00001 -0.30747 -0.00007 -0.16672 0.00000 15 6 O 1S 0.19800 -0.00001 0.00010 -0.00002 -0.00009 16 1PX -0.13531 0.00004 -0.00004 -0.00005 0.00004 17 1PY 0.60010 0.00006 0.00058 0.00007 0.00016 18 1PZ -0.00053 0.29985 0.67761 0.48940 0.20232 19 7 O 1S -0.19801 -0.00002 -0.00009 -0.00001 0.00009 20 1PX 0.13527 0.00004 0.00000 -0.00002 -0.00002 21 1PY 0.60014 -0.00009 0.00054 -0.00006 0.00017 22 1PZ 0.00053 0.30015 -0.67748 0.48939 -0.20233 23 8 H 1S 0.08374 -0.00006 -0.00004 -0.00002 -0.00005 24 9 H 1S -0.08371 -0.00005 0.00002 -0.00002 0.00004 16 17 18 19 20 V V V V V Eigenvalues -- 0.04730 0.06924 0.09754 0.14995 0.16278 1 1 C 1S 0.10335 0.14856 -0.12618 -0.32234 -0.43204 2 1PX -0.28654 -0.30127 0.35558 0.33613 -0.20745 3 1PY 0.16572 0.09382 -0.10691 -0.05550 0.45088 4 1PZ 0.00024 -0.00006 0.00008 0.00011 -0.00001 5 2 C 1S -0.10335 0.14855 -0.12617 0.32234 0.43205 6 1PX 0.28653 -0.30126 0.35557 -0.33615 0.20741 7 1PY 0.16575 -0.09384 0.10694 -0.05553 0.45089 8 1PZ -0.00024 -0.00002 0.00004 -0.00009 0.00003 9 3 C 1S -0.00001 0.31447 0.27103 0.00000 0.00001 10 1PX -0.00003 0.45191 0.45152 -0.00002 0.00000 11 1PY 0.66797 0.00002 0.00003 0.43600 -0.12350 12 1PZ -0.00004 -0.00015 -0.00010 -0.00004 0.00001 13 4 H 1S -0.00001 -0.08636 0.06846 -0.00002 0.00000 14 5 H 1S 0.00001 -0.08631 0.06833 0.00002 -0.00001 15 6 O 1S -0.19792 -0.16542 0.02507 0.03022 -0.02510 16 1PX 0.02149 -0.15077 0.40139 0.41743 -0.08883 17 1PY 0.31897 0.41131 0.14709 0.00762 -0.07908 18 1PZ -0.00022 -0.00009 0.00000 -0.00001 0.00000 19 7 O 1S 0.19793 -0.16542 0.02508 -0.03023 0.02510 20 1PX -0.02151 -0.15073 0.40140 -0.41745 0.08883 21 1PY 0.31898 -0.41132 -0.14706 0.00758 -0.07907 22 1PZ 0.00022 -0.00008 0.00000 0.00003 -0.00001 23 8 H 1S -0.12358 -0.00952 -0.13962 0.09875 0.21120 24 9 H 1S 0.12358 -0.00951 -0.13963 -0.09874 -0.21121 21 22 23 24 V V V V Eigenvalues -- 0.17398 0.18073 0.19875 0.20037 1 1 C 1S -0.00070 -0.00005 -0.06066 -0.31073 2 1PX -0.06055 -0.00005 -0.30172 -0.16518 3 1PY 0.00457 -0.00004 -0.40533 -0.30278 4 1PZ -0.00002 0.00879 -0.00004 -0.00002 5 2 C 1S -0.00069 -0.00003 0.06059 -0.31074 6 1PX -0.06054 -0.00007 0.30171 -0.16526 7 1PY -0.00456 0.00004 -0.40524 0.30287 8 1PZ -0.00001 0.00879 0.00002 -0.00001 9 3 C 1S -0.50718 0.00000 0.00001 0.07304 10 1PX 0.38858 0.00018 0.00000 0.03511 11 1PY 0.00001 0.00006 0.05723 -0.00001 12 1PZ -0.00012 0.67016 0.00000 -0.00013 13 4 H 1S 0.53324 0.51896 0.00000 -0.02594 14 5 H 1S 0.53323 -0.51898 -0.00001 -0.02578 15 6 O 1S -0.03115 0.00000 -0.02845 -0.00186 16 1PX -0.07025 -0.00002 -0.00123 0.08979 17 1PY 0.00992 0.00000 0.06905 0.05183 18 1PZ 0.00001 -0.07772 -0.00001 0.00002 19 7 O 1S -0.03115 0.00000 0.02845 -0.00187 20 1PX -0.07024 -0.00005 0.00124 0.08980 21 1PY -0.00993 0.00001 0.06904 -0.05184 22 1PZ 0.00002 -0.07772 0.00001 0.00002 23 8 H 1S 0.04311 0.00009 0.48361 0.51931 24 9 H 1S 0.04310 0.00011 -0.48349 0.51941 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12106 2 1PX 0.13658 0.84538 3 1PY 0.02737 0.10785 0.97987 4 1PZ 0.00003 -0.00005 0.00002 1.08172 5 2 C 1S 0.34075 0.01639 -0.51347 0.00000 1.12106 6 1PX 0.01635 0.16199 -0.04171 -0.00008 0.13658 7 1PY 0.51348 0.04176 -0.57228 -0.00002 -0.02736 8 1PZ 0.00003 -0.00010 -0.00002 0.91797 0.00001 9 3 C 1S 0.01965 -0.04055 0.04781 -0.00002 0.01965 10 1PX 0.00203 0.00984 0.02947 0.00000 0.00204 11 1PY 0.04323 0.07299 -0.01524 0.00004 -0.04323 12 1PZ -0.00001 0.00000 -0.00002 -0.01178 -0.00001 13 4 H 1S 0.02760 -0.04465 0.01031 -0.00912 0.02760 14 5 H 1S 0.02757 -0.04461 0.01029 0.00912 0.02757 15 6 O 1S 0.08953 -0.28321 0.10409 -0.00006 0.01902 16 1PX 0.38956 -0.66105 0.28746 -0.00012 0.01402 17 1PY -0.17384 0.34809 0.00798 0.00010 0.06813 18 1PZ 0.00007 -0.00019 0.00006 0.27553 0.00000 19 7 O 1S 0.01902 0.03944 -0.03298 0.00002 0.08953 20 1PX 0.01403 -0.04920 0.05082 -0.00001 0.38954 21 1PY -0.06813 0.02497 0.03682 0.00005 0.17387 22 1PZ -0.00001 0.00006 -0.00001 -0.27280 0.00006 23 8 H 1S 0.62076 0.51258 0.53952 0.00005 -0.03992 24 9 H 1S -0.03992 0.02820 0.03267 0.00001 0.62076 6 7 8 9 10 6 1PX 0.84539 7 1PY -0.10786 0.97985 8 1PZ -0.00005 -0.00003 1.08171 9 3 C 1S -0.04055 -0.04781 -0.00002 1.13018 10 1PX 0.00985 -0.02947 -0.00001 -0.13995 0.87937 11 1PY -0.07298 -0.01525 -0.00005 -0.00001 0.00001 12 1PZ 0.00001 0.00002 -0.01178 0.00005 0.00008 13 4 H 1S -0.04465 -0.01031 -0.00912 0.56188 -0.39655 14 5 H 1S -0.04461 -0.01029 0.00912 0.56190 -0.39609 15 6 O 1S 0.03943 0.03298 0.00003 0.05911 0.15120 16 1PX -0.04920 -0.05083 0.00000 -0.20713 -0.17790 17 1PY -0.02498 0.03681 -0.00006 -0.33592 -0.51591 18 1PZ 0.00006 0.00002 -0.27280 0.00007 0.00011 19 7 O 1S -0.28321 -0.10411 -0.00005 0.05912 0.15122 20 1PX -0.66100 -0.28751 -0.00010 -0.20716 -0.17798 21 1PY -0.34814 0.00793 -0.00009 0.33591 0.51593 22 1PZ -0.00015 -0.00005 0.27554 0.00007 0.00009 23 8 H 1S 0.02820 -0.03267 0.00001 0.04952 0.06472 24 9 H 1S 0.51262 -0.53948 0.00004 0.04953 0.06472 11 12 13 14 15 11 1PY 0.69038 12 1PZ 0.00001 1.10178 13 4 H 1S -0.00004 -0.69545 0.86705 14 5 H 1S 0.00001 0.69570 -0.05563 0.86708 15 6 O 1S 0.23513 -0.00006 0.00113 0.00115 1.85901 16 1PX -0.41452 0.00011 -0.00139 -0.00137 -0.09530 17 1PY -0.46023 0.00019 0.04301 0.04299 0.25527 18 1PZ 0.00018 0.10417 0.08064 -0.08070 -0.00008 19 7 O 1S -0.23511 -0.00004 0.00113 0.00115 0.02512 20 1PX 0.41454 0.00008 -0.00138 -0.00136 -0.05279 21 1PY -0.46015 -0.00015 -0.04301 -0.04299 -0.00375 22 1PZ -0.00017 0.10417 0.08064 -0.08070 0.00002 23 8 H 1S 0.07581 -0.00003 -0.00166 -0.00165 -0.00830 24 9 H 1S -0.07581 -0.00002 -0.00166 -0.00165 0.02525 16 17 18 19 20 16 1PX 1.24110 17 1PY -0.03592 1.38716 18 1PZ -0.00003 0.00016 1.90605 19 7 O 1S -0.05279 0.00375 0.00002 1.85901 20 1PX -0.02846 0.03195 -0.00004 -0.09529 1.24109 21 1PY -0.03197 0.16155 0.00000 -0.25528 0.03591 22 1PZ -0.00004 -0.00001 0.06979 -0.00007 -0.00001 23 8 H 1S -0.01641 0.03816 -0.00004 0.02525 0.06041 24 9 H 1S 0.06042 -0.04977 0.00002 -0.00830 -0.01640 21 22 23 24 21 1PY 1.38717 22 1PZ -0.00014 1.90605 23 8 H 1S 0.04977 0.00002 0.81074 24 9 H 1S -0.03816 -0.00003 0.02455 0.81074 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12106 2 1PX 0.00000 0.84538 3 1PY 0.00000 0.00000 0.97987 4 1PZ 0.00000 0.00000 0.00000 1.08172 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12106 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.84539 7 1PY 0.00000 0.97985 8 1PZ 0.00000 0.00000 1.08171 9 3 C 1S 0.00000 0.00000 0.00000 1.13018 10 1PX 0.00000 0.00000 0.00000 0.00000 0.87937 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.69038 12 1PZ 0.00000 1.10178 13 4 H 1S 0.00000 0.00000 0.86705 14 5 H 1S 0.00000 0.00000 0.00000 0.86708 15 6 O 1S 0.00000 0.00000 0.00000 0.00000 1.85901 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PX 1.24110 17 1PY 0.00000 1.38716 18 1PZ 0.00000 0.00000 1.90605 19 7 O 1S 0.00000 0.00000 0.00000 1.85901 20 1PX 0.00000 0.00000 0.00000 0.00000 1.24109 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 21 1PY 1.38717 22 1PZ 0.00000 1.90605 23 8 H 1S 0.00000 0.00000 0.81074 24 9 H 1S 0.00000 0.00000 0.00000 0.81074 Gross orbital populations: 1 1 1 C 1S 1.12106 2 1PX 0.84538 3 1PY 0.97987 4 1PZ 1.08172 5 2 C 1S 1.12106 6 1PX 0.84539 7 1PY 0.97985 8 1PZ 1.08171 9 3 C 1S 1.13018 10 1PX 0.87937 11 1PY 0.69038 12 1PZ 1.10178 13 4 H 1S 0.86705 14 5 H 1S 0.86708 15 6 O 1S 1.85901 16 1PX 1.24110 17 1PY 1.38716 18 1PZ 1.90605 19 7 O 1S 1.85901 20 1PX 1.24109 21 1PY 1.38717 22 1PZ 1.90605 23 8 H 1S 0.81074 24 9 H 1S 0.81074 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.028024 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.028019 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.801717 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.867046 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.867075 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.393321 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 7 O 6.393320 0.000000 0.000000 8 H 0.000000 0.810739 0.000000 9 H 0.000000 0.000000 0.810739 Mulliken charges: 1 1 C -0.028024 2 C -0.028019 3 C 0.198283 4 H 0.132954 5 H 0.132925 6 O -0.393321 7 O -0.393320 8 H 0.189261 9 H 0.189261 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.161238 2 C 0.161242 3 C 0.464161 6 O -0.393321 7 O -0.393320 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3963 Y= 0.0000 Z= 0.0011 Tot= 0.3963 N-N= 1.171051172474D+02 E-N=-1.997922893703D+02 KE=-1.523835746893D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.184287 -0.968104 2 O -1.074331 -0.819402 3 O -0.982067 -0.883935 4 O -0.888677 -0.756553 5 O -0.816857 -0.678275 6 O -0.662731 -0.555698 7 O -0.635822 -0.525283 8 O -0.585025 -0.417077 9 O -0.580482 -0.466710 10 O -0.509971 -0.395680 11 O -0.496663 -0.285010 12 O -0.470885 -0.400968 13 O -0.465410 -0.252219 14 O -0.324617 -0.214266 15 V 0.023952 -0.208784 16 V 0.047298 -0.141158 17 V 0.069235 -0.101628 18 V 0.097538 -0.085548 19 V 0.149947 -0.060791 20 V 0.162776 -0.154368 21 V 0.173985 -0.233471 22 V 0.180730 -0.205806 23 V 0.198751 -0.178683 24 V 0.200369 -0.206305 Total kinetic energy from orbitals=-1.523835746893D+01 1|1| IMPERIAL COLLEGE-CHWS-288|FOpt|RPM6|ZDO|C3H4O2|XZ9215|25-Jan-2018 |0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.8711535265,0.7361126727,-0.0107 188744|C,0.4742794717,0.7361872562,0.0043849453|C,-0.1970737445,2.9208 669315,-0.1356326348|H,-0.207106453,3.5540045836,0.7607599931|H,-0.186 3280216,3.440539059,-1.1022188871|O,-1.3641288267,2.0467674991,-0.0954 306036|O,0.9688787834,2.0468869724,-0.0693116589|H,-1.6488114723,0.004 4065663,0.0248140612|H,1.2510336294,0.0045811291,0.0573627892||Version =EM64W-G09RevD.01|State=1-A|HF=-0.0880314|RMSD=3.249e-009|RMSF=1.894e- 005|Dipole=-0.0000805,-0.1556425,0.0090128|PG=C01 [X(C3H4O2)]||@ AND ALL THIS SCIENCE I DON'T UNDERSTAND IT'S JUST MY JOB FIVE DAYS A WEEK -- ELTON JOHN, "ROCKET MAN" Job cpu time: 0 days 0 hours 0 minutes 36.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 25 11:49:20 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: "H:\computaional year 3\exercise 2\13dioxole.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.8711535265,0.7361126727,-0.0107188744 C,0,0.4742794717,0.7361872562,0.0043849453 C,0,-0.1970737445,2.9208669315,-0.1356326348 H,0,-0.207106453,3.5540045836,0.7607599931 H,0,-0.1863280216,3.440539059,-1.1022188871 O,0,-1.3641288267,2.0467674991,-0.0954306036 O,0,0.9688787834,2.0468869724,-0.0693116589 H,0,-1.6488114723,0.0044065663,0.0248140612 H,0,1.2510336294,0.0045811291,0.0573627892 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3455 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4029 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0684 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.4029 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.0684 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.0975 calculate D2E/DX2 analytically ! ! R7 R(3,5) 1.0975 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.4587 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.4587 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 110.6104 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 136.6783 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 112.7113 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 110.6101 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 136.6791 calculate D2E/DX2 analytically ! ! A6 A(7,2,9) 112.7107 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 116.5048 calculate D2E/DX2 analytically ! ! A8 A(4,3,6) 108.4139 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 108.4108 calculate D2E/DX2 analytically ! ! A10 A(5,3,6) 108.4128 calculate D2E/DX2 analytically ! ! A11 A(5,3,7) 108.4171 calculate D2E/DX2 analytically ! ! A12 A(6,3,7) 106.2144 calculate D2E/DX2 analytically ! ! A13 A(1,6,3) 106.2823 calculate D2E/DX2 analytically ! ! A14 A(2,7,3) 106.2828 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,7) -0.0031 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.9954 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,7) -179.9982 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0003 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,3) 0.0206 calculate D2E/DX2 analytically ! ! D6 D(8,1,6,3) -179.9831 calculate D2E/DX2 analytically ! ! D7 D(1,2,7,3) -0.0157 calculate D2E/DX2 analytically ! ! D8 D(9,2,7,3) 179.9855 calculate D2E/DX2 analytically ! ! D9 D(4,3,6,1) -116.3549 calculate D2E/DX2 analytically ! ! D10 D(5,3,6,1) 116.3034 calculate D2E/DX2 analytically ! ! D11 D(7,3,6,1) -0.0291 calculate D2E/DX2 analytically ! ! D12 D(4,3,7,2) 116.3553 calculate D2E/DX2 analytically ! ! D13 D(5,3,7,2) -116.3023 calculate D2E/DX2 analytically ! ! D14 D(6,3,7,2) 0.0274 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 -0.871154 0.736113 -0.010719 2 6 0 0.474279 0.736187 0.004385 3 6 0 -0.197074 2.920867 -0.135633 4 1 0 -0.207106 3.554005 0.760760 5 1 0 -0.186328 3.440539 -1.102219 6 8 0 -1.364129 2.046767 -0.095431 7 8 0 0.968879 2.046887 -0.069312 8 1 0 -1.648811 0.004407 0.024814 9 1 0 1.251034 0.004581 0.057363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345518 0.000000 3 C 2.289790 2.289792 0.000000 4 H 2.996106 2.996078 1.097490 0.000000 5 H 2.995710 2.995746 1.097481 1.866547 0.000000 6 O 1.402860 2.259940 1.458658 2.084113 2.084091 7 O 2.259929 1.402852 1.458659 2.084074 2.084146 8 H 1.068367 2.245759 3.261752 3.901253 3.900778 9 H 2.245763 1.068364 3.261746 3.901198 3.900826 6 7 8 9 6 O 0.000000 7 O 2.333154 0.000000 8 H 2.065609 3.321579 0.000000 9 H 3.321588 2.065592 2.900028 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 1.005444 0.672797 0.000061 2 6 0 1.005498 -0.672721 0.000036 3 6 0 -1.183259 -0.000048 0.000157 4 1 0 -1.761025 -0.000119 -0.932940 5 1 0 -1.760438 -0.000012 0.933607 6 8 0 -0.307647 1.166566 -0.000166 7 8 0 -0.307548 -1.166587 -0.000137 8 1 0 1.738413 1.450077 0.000143 9 1 0 1.738516 -1.449951 0.000094 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6853423 8.3684300 4.3920240 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.900013202905 1.271401891591 0.000114717779 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.900115692894 -1.271258208120 0.000068081476 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 C3 Shell 3 SP 6 bf 9 - 12 -2.236035056658 -0.000089841596 0.000297286016 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 13 - 13 -3.327854356492 -0.000224873045 -1.763000748096 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 H5 Shell 5 S 6 bf 14 - 14 -3.326745474824 -0.000021872113 1.764261094875 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 O6 Shell 6 SP 6 bf 15 - 18 -0.581369445048 2.204491166635 -0.000314300068 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 O7 Shell 7 SP 6 bf 19 - 22 -0.581181291189 -2.204530564506 -0.000259409903 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 H8 Shell 8 S 6 bf 23 - 23 3.285124199826 2.740248567359 0.000270828407 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 24 - 24 3.285318486538 -2.740009690480 0.000177992955 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 117.1051172474 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: "H:\computaional year 3\exercise 2\13dioxole.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) = -0.880313539245E-01 A.U. after 2 cycles NFock= 1 Conv=0.42D-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=8.77D-03 Max=4.05D-02 NDo= 30 LinEq1: Iter= 3 NonCon= 30 RMS=1.11D-03 Max=5.99D-03 NDo= 30 LinEq1: Iter= 4 NonCon= 30 RMS=1.30D-04 Max=5.31D-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=6.42D-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=9.39D-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 -- -1.18429 -1.07433 -0.98207 -0.88868 -0.81686 Alpha occ. eigenvalues -- -0.66273 -0.63582 -0.58503 -0.58048 -0.50997 Alpha occ. eigenvalues -- -0.49666 -0.47088 -0.46541 -0.32462 Alpha virt. eigenvalues -- 0.02395 0.04730 0.06924 0.09754 0.14995 Alpha virt. eigenvalues -- 0.16278 0.17398 0.18073 0.19875 0.20037 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18429 -1.07433 -0.98207 -0.88868 -0.81686 1 1 C 1S 0.30234 0.15638 0.46782 0.20707 -0.35749 2 1PX -0.18267 -0.14624 0.06716 0.16014 -0.01302 3 1PY -0.07672 0.11878 -0.13136 -0.21939 -0.26195 4 1PZ -0.00002 -0.00002 -0.00001 0.00005 0.00001 5 2 C 1S 0.30235 -0.15638 0.46782 0.20707 0.35748 6 1PX -0.18268 0.14622 0.06715 0.16012 0.01304 7 1PY 0.07670 0.11880 0.13137 0.21941 -0.26195 8 1PZ -0.00001 0.00002 0.00000 0.00005 -0.00001 9 3 C 1S 0.32603 0.00001 -0.42048 0.48799 0.00001 10 1PX 0.19676 -0.00001 0.02624 -0.12652 -0.00002 11 1PY 0.00001 0.24420 0.00001 -0.00001 0.29846 12 1PZ -0.00004 0.00000 0.00003 0.00005 0.00000 13 4 H 1S 0.09983 0.00000 -0.19041 0.25357 0.00000 14 5 H 1S 0.09985 0.00001 -0.19038 0.25358 0.00001 15 6 O 1S 0.48034 0.62726 -0.15189 -0.36158 0.13934 16 1PX 0.07056 0.06799 0.26709 -0.16027 -0.40040 17 1PY -0.21672 -0.09024 0.05779 -0.17373 -0.06489 18 1PZ 0.00006 0.00005 -0.00001 0.00005 0.00000 19 7 O 1S 0.48036 -0.62724 -0.15191 -0.36157 -0.13935 20 1PX 0.07055 -0.06799 0.26710 -0.16029 0.40041 21 1PY 0.21673 -0.09023 -0.05777 0.17372 -0.06486 22 1PZ 0.00005 -0.00004 -0.00001 0.00005 -0.00001 23 8 H 1S 0.06461 0.06343 0.19137 0.07325 -0.27373 24 9 H 1S 0.06461 -0.06344 0.19138 0.07325 0.27373 6 7 8 9 10 O O O O O Eigenvalues -- -0.66273 -0.63582 -0.58503 -0.58048 -0.50997 1 1 C 1S -0.10195 -0.00003 -0.01670 0.19203 -0.04044 2 1PX -0.26822 -0.00023 -0.32704 0.33128 0.09697 3 1PY -0.29014 0.00018 0.22271 0.13387 0.42778 4 1PZ -0.00004 0.21987 -0.00026 0.00008 0.00007 5 2 C 1S -0.10194 -0.00006 -0.01674 -0.19203 -0.04045 6 1PX -0.26824 -0.00026 -0.32708 -0.33123 0.09702 7 1PY 0.29011 -0.00016 -0.22270 0.13389 -0.42777 8 1PZ -0.00004 0.21987 -0.00026 -0.00009 0.00004 9 3 C 1S -0.12188 0.00008 0.15398 -0.00002 0.07268 10 1PX 0.32925 0.00001 -0.33046 0.00001 0.40824 11 1PY 0.00002 0.00004 0.00002 0.37326 0.00003 12 1PZ -0.00009 0.59809 -0.00022 -0.00005 -0.00021 13 4 H 1S -0.18071 -0.32906 0.20764 0.00000 -0.12898 14 5 H 1S -0.18069 0.32926 0.20726 -0.00003 -0.12908 15 6 O 1S -0.18846 -0.00014 -0.17713 -0.08001 -0.14000 16 1PX 0.04356 0.00026 0.44629 -0.36629 0.00739 17 1PY -0.33248 0.00003 -0.02688 -0.12118 -0.33862 18 1PZ -0.00001 0.40553 -0.00024 0.00012 0.00010 19 7 O 1S -0.18847 -0.00011 -0.17711 0.08004 -0.13998 20 1PX 0.04355 0.00030 0.44635 0.36621 0.00735 21 1PY 0.33249 -0.00004 0.02689 -0.12116 0.33856 22 1PZ -0.00001 0.40553 -0.00028 -0.00018 0.00003 23 8 H 1S -0.30207 -0.00003 -0.04861 0.33255 0.26277 24 9 H 1S -0.30206 -0.00006 -0.04868 -0.33254 0.26277 11 12 13 14 15 O O O O V Eigenvalues -- -0.49666 -0.47088 -0.46541 -0.32462 0.02395 1 1 C 1S -0.07717 0.00003 -0.00008 0.00000 0.00000 2 1PX 0.19891 -0.00016 0.00000 0.00006 0.00001 3 1PY 0.03526 -0.00003 -0.00001 -0.00001 0.00006 4 1PZ -0.00010 0.47704 0.20243 -0.47325 -0.67754 5 2 C 1S 0.07716 0.00002 0.00009 0.00001 -0.00002 6 1PX -0.19890 -0.00014 -0.00001 0.00004 0.00004 7 1PY 0.03519 0.00002 0.00004 0.00003 0.00006 8 1PZ 0.00013 0.47713 -0.20222 -0.47325 0.67754 9 3 C 1S 0.00001 -0.00004 -0.00001 0.00000 0.00000 10 1PX 0.00003 -0.00020 -0.00001 -0.00001 0.00000 11 1PY -0.23907 -0.00001 -0.00016 0.00000 0.00034 12 1PZ 0.00000 -0.41915 -0.00009 -0.13223 0.00000 13 4 H 1S 0.00000 0.30749 0.00007 0.16664 0.00000 14 5 H 1S -0.00001 -0.30747 -0.00007 -0.16672 0.00000 15 6 O 1S 0.19800 -0.00001 0.00010 -0.00002 -0.00009 16 1PX -0.13531 0.00004 -0.00004 -0.00005 0.00004 17 1PY 0.60010 0.00006 0.00058 0.00007 0.00016 18 1PZ -0.00053 0.29985 0.67761 0.48940 0.20232 19 7 O 1S -0.19801 -0.00002 -0.00009 -0.00001 0.00009 20 1PX 0.13527 0.00004 0.00000 -0.00002 -0.00002 21 1PY 0.60014 -0.00009 0.00054 -0.00006 0.00017 22 1PZ 0.00053 0.30015 -0.67748 0.48939 -0.20233 23 8 H 1S 0.08374 -0.00006 -0.00004 -0.00002 -0.00005 24 9 H 1S -0.08371 -0.00005 0.00002 -0.00002 0.00004 16 17 18 19 20 V V V V V Eigenvalues -- 0.04730 0.06924 0.09754 0.14995 0.16278 1 1 C 1S 0.10335 0.14856 -0.12618 -0.32234 -0.43204 2 1PX -0.28654 -0.30127 0.35558 0.33613 -0.20745 3 1PY 0.16572 0.09382 -0.10691 -0.05550 0.45088 4 1PZ 0.00024 -0.00006 0.00008 0.00011 -0.00001 5 2 C 1S -0.10335 0.14855 -0.12617 0.32234 0.43205 6 1PX 0.28653 -0.30126 0.35557 -0.33615 0.20741 7 1PY 0.16575 -0.09384 0.10694 -0.05553 0.45089 8 1PZ -0.00024 -0.00002 0.00004 -0.00009 0.00003 9 3 C 1S -0.00001 0.31447 0.27103 0.00000 0.00001 10 1PX -0.00003 0.45191 0.45152 -0.00002 0.00000 11 1PY 0.66797 0.00002 0.00003 0.43600 -0.12350 12 1PZ -0.00004 -0.00015 -0.00010 -0.00004 0.00001 13 4 H 1S -0.00001 -0.08636 0.06846 -0.00002 0.00000 14 5 H 1S 0.00001 -0.08631 0.06833 0.00002 -0.00001 15 6 O 1S -0.19792 -0.16542 0.02507 0.03022 -0.02510 16 1PX 0.02149 -0.15077 0.40139 0.41743 -0.08883 17 1PY 0.31897 0.41131 0.14709 0.00762 -0.07908 18 1PZ -0.00022 -0.00009 0.00000 -0.00001 0.00000 19 7 O 1S 0.19793 -0.16542 0.02508 -0.03023 0.02510 20 1PX -0.02151 -0.15073 0.40140 -0.41745 0.08883 21 1PY 0.31898 -0.41132 -0.14706 0.00758 -0.07907 22 1PZ 0.00022 -0.00008 0.00000 0.00003 -0.00001 23 8 H 1S -0.12358 -0.00952 -0.13962 0.09875 0.21120 24 9 H 1S 0.12358 -0.00951 -0.13963 -0.09874 -0.21121 21 22 23 24 V V V V Eigenvalues -- 0.17398 0.18073 0.19875 0.20037 1 1 C 1S -0.00070 -0.00005 -0.06066 -0.31073 2 1PX -0.06055 -0.00005 -0.30172 -0.16518 3 1PY 0.00457 -0.00004 -0.40533 -0.30278 4 1PZ -0.00002 0.00879 -0.00004 -0.00002 5 2 C 1S -0.00069 -0.00003 0.06059 -0.31074 6 1PX -0.06054 -0.00007 0.30171 -0.16526 7 1PY -0.00456 0.00004 -0.40524 0.30287 8 1PZ -0.00001 0.00879 0.00002 -0.00001 9 3 C 1S -0.50718 0.00000 0.00001 0.07304 10 1PX 0.38858 0.00018 0.00000 0.03511 11 1PY 0.00001 0.00006 0.05723 -0.00001 12 1PZ -0.00012 0.67016 0.00000 -0.00013 13 4 H 1S 0.53324 0.51896 0.00000 -0.02594 14 5 H 1S 0.53323 -0.51898 -0.00001 -0.02578 15 6 O 1S -0.03115 0.00000 -0.02845 -0.00186 16 1PX -0.07025 -0.00002 -0.00123 0.08979 17 1PY 0.00992 0.00000 0.06905 0.05183 18 1PZ 0.00001 -0.07772 -0.00001 0.00002 19 7 O 1S -0.03115 0.00000 0.02845 -0.00187 20 1PX -0.07024 -0.00005 0.00124 0.08980 21 1PY -0.00993 0.00001 0.06904 -0.05184 22 1PZ 0.00002 -0.07772 0.00001 0.00002 23 8 H 1S 0.04311 0.00009 0.48361 0.51931 24 9 H 1S 0.04310 0.00011 -0.48349 0.51941 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12106 2 1PX 0.13658 0.84538 3 1PY 0.02737 0.10785 0.97987 4 1PZ 0.00003 -0.00005 0.00002 1.08172 5 2 C 1S 0.34075 0.01639 -0.51347 0.00000 1.12106 6 1PX 0.01635 0.16199 -0.04171 -0.00008 0.13658 7 1PY 0.51348 0.04176 -0.57228 -0.00002 -0.02736 8 1PZ 0.00003 -0.00010 -0.00002 0.91797 0.00001 9 3 C 1S 0.01965 -0.04055 0.04781 -0.00002 0.01965 10 1PX 0.00203 0.00984 0.02947 0.00000 0.00204 11 1PY 0.04323 0.07299 -0.01524 0.00004 -0.04323 12 1PZ -0.00001 0.00000 -0.00002 -0.01178 -0.00001 13 4 H 1S 0.02760 -0.04465 0.01031 -0.00912 0.02760 14 5 H 1S 0.02757 -0.04461 0.01029 0.00912 0.02757 15 6 O 1S 0.08953 -0.28321 0.10409 -0.00006 0.01902 16 1PX 0.38956 -0.66105 0.28746 -0.00012 0.01402 17 1PY -0.17384 0.34809 0.00798 0.00010 0.06813 18 1PZ 0.00007 -0.00019 0.00006 0.27553 0.00000 19 7 O 1S 0.01902 0.03944 -0.03298 0.00002 0.08953 20 1PX 0.01403 -0.04920 0.05082 -0.00001 0.38954 21 1PY -0.06813 0.02497 0.03682 0.00005 0.17387 22 1PZ -0.00001 0.00006 -0.00001 -0.27280 0.00006 23 8 H 1S 0.62076 0.51258 0.53952 0.00005 -0.03992 24 9 H 1S -0.03992 0.02820 0.03267 0.00001 0.62076 6 7 8 9 10 6 1PX 0.84539 7 1PY -0.10786 0.97985 8 1PZ -0.00005 -0.00003 1.08171 9 3 C 1S -0.04055 -0.04781 -0.00002 1.13018 10 1PX 0.00985 -0.02947 -0.00001 -0.13995 0.87937 11 1PY -0.07298 -0.01525 -0.00005 -0.00001 0.00001 12 1PZ 0.00001 0.00002 -0.01178 0.00005 0.00008 13 4 H 1S -0.04465 -0.01031 -0.00912 0.56188 -0.39655 14 5 H 1S -0.04461 -0.01029 0.00912 0.56190 -0.39609 15 6 O 1S 0.03943 0.03298 0.00003 0.05911 0.15120 16 1PX -0.04920 -0.05083 0.00000 -0.20713 -0.17790 17 1PY -0.02498 0.03681 -0.00006 -0.33592 -0.51591 18 1PZ 0.00006 0.00002 -0.27280 0.00007 0.00011 19 7 O 1S -0.28321 -0.10411 -0.00005 0.05912 0.15122 20 1PX -0.66100 -0.28751 -0.00010 -0.20716 -0.17798 21 1PY -0.34814 0.00793 -0.00009 0.33591 0.51593 22 1PZ -0.00015 -0.00005 0.27554 0.00007 0.00009 23 8 H 1S 0.02820 -0.03267 0.00001 0.04952 0.06472 24 9 H 1S 0.51262 -0.53948 0.00004 0.04953 0.06472 11 12 13 14 15 11 1PY 0.69038 12 1PZ 0.00001 1.10178 13 4 H 1S -0.00004 -0.69545 0.86705 14 5 H 1S 0.00001 0.69570 -0.05563 0.86708 15 6 O 1S 0.23513 -0.00006 0.00113 0.00115 1.85901 16 1PX -0.41452 0.00011 -0.00139 -0.00137 -0.09530 17 1PY -0.46023 0.00019 0.04301 0.04299 0.25527 18 1PZ 0.00018 0.10417 0.08064 -0.08070 -0.00008 19 7 O 1S -0.23511 -0.00004 0.00113 0.00115 0.02512 20 1PX 0.41454 0.00008 -0.00138 -0.00136 -0.05279 21 1PY -0.46015 -0.00015 -0.04301 -0.04299 -0.00375 22 1PZ -0.00017 0.10417 0.08064 -0.08070 0.00002 23 8 H 1S 0.07581 -0.00003 -0.00166 -0.00165 -0.00830 24 9 H 1S -0.07581 -0.00002 -0.00166 -0.00165 0.02525 16 17 18 19 20 16 1PX 1.24110 17 1PY -0.03592 1.38716 18 1PZ -0.00003 0.00016 1.90605 19 7 O 1S -0.05279 0.00375 0.00002 1.85901 20 1PX -0.02846 0.03195 -0.00004 -0.09529 1.24109 21 1PY -0.03197 0.16155 0.00000 -0.25528 0.03591 22 1PZ -0.00004 -0.00001 0.06979 -0.00007 -0.00001 23 8 H 1S -0.01641 0.03816 -0.00004 0.02525 0.06041 24 9 H 1S 0.06042 -0.04977 0.00002 -0.00830 -0.01640 21 22 23 24 21 1PY 1.38717 22 1PZ -0.00014 1.90605 23 8 H 1S 0.04977 0.00002 0.81074 24 9 H 1S -0.03816 -0.00003 0.02455 0.81074 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12106 2 1PX 0.00000 0.84538 3 1PY 0.00000 0.00000 0.97987 4 1PZ 0.00000 0.00000 0.00000 1.08172 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12106 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.84539 7 1PY 0.00000 0.97985 8 1PZ 0.00000 0.00000 1.08171 9 3 C 1S 0.00000 0.00000 0.00000 1.13018 10 1PX 0.00000 0.00000 0.00000 0.00000 0.87937 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.69038 12 1PZ 0.00000 1.10178 13 4 H 1S 0.00000 0.00000 0.86705 14 5 H 1S 0.00000 0.00000 0.00000 0.86708 15 6 O 1S 0.00000 0.00000 0.00000 0.00000 1.85901 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PX 1.24110 17 1PY 0.00000 1.38716 18 1PZ 0.00000 0.00000 1.90605 19 7 O 1S 0.00000 0.00000 0.00000 1.85901 20 1PX 0.00000 0.00000 0.00000 0.00000 1.24109 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 21 1PY 1.38717 22 1PZ 0.00000 1.90605 23 8 H 1S 0.00000 0.00000 0.81074 24 9 H 1S 0.00000 0.00000 0.00000 0.81074 Gross orbital populations: 1 1 1 C 1S 1.12106 2 1PX 0.84538 3 1PY 0.97987 4 1PZ 1.08172 5 2 C 1S 1.12106 6 1PX 0.84539 7 1PY 0.97985 8 1PZ 1.08171 9 3 C 1S 1.13018 10 1PX 0.87937 11 1PY 0.69038 12 1PZ 1.10178 13 4 H 1S 0.86705 14 5 H 1S 0.86708 15 6 O 1S 1.85901 16 1PX 1.24110 17 1PY 1.38716 18 1PZ 1.90605 19 7 O 1S 1.85901 20 1PX 1.24109 21 1PY 1.38717 22 1PZ 1.90605 23 8 H 1S 0.81074 24 9 H 1S 0.81074 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.028024 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.028019 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.801717 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.867046 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.867075 0.000000 6 O 0.000000 0.000000 0.000000 0.000000 0.000000 6.393321 7 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 O 0.000000 0.000000 0.000000 7 O 6.393320 0.000000 0.000000 8 H 0.000000 0.810739 0.000000 9 H 0.000000 0.000000 0.810739 Mulliken charges: 1 1 C -0.028024 2 C -0.028019 3 C 0.198283 4 H 0.132954 5 H 0.132925 6 O -0.393321 7 O -0.393320 8 H 0.189261 9 H 0.189261 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.161238 2 C 0.161242 3 C 0.464161 6 O -0.393321 7 O -0.393320 APT charges: 1 1 C 0.081411 2 C 0.081419 3 C 0.360978 4 H 0.094078 5 H 0.094026 6 O -0.592784 7 O -0.592786 8 H 0.236831 9 H 0.236831 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.318242 2 C 0.318250 3 C 0.549083 6 O -0.592784 7 O -0.592786 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3963 Y= 0.0000 Z= 0.0011 Tot= 0.3963 N-N= 1.171051172474D+02 E-N=-1.997922893707D+02 KE=-1.523835746898D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.184287 -0.968104 2 O -1.074331 -0.819402 3 O -0.982067 -0.883935 4 O -0.888677 -0.756553 5 O -0.816857 -0.678275 6 O -0.662731 -0.555698 7 O -0.635822 -0.525283 8 O -0.585025 -0.417077 9 O -0.580482 -0.466710 10 O -0.509971 -0.395680 11 O -0.496663 -0.285010 12 O -0.470885 -0.400968 13 O -0.465410 -0.252219 14 O -0.324617 -0.214266 15 V 0.023952 -0.208784 16 V 0.047298 -0.141158 17 V 0.069235 -0.101628 18 V 0.097538 -0.085548 19 V 0.149947 -0.060791 20 V 0.162776 -0.154368 21 V 0.173985 -0.233471 22 V 0.180730 -0.205806 23 V 0.198751 -0.178683 24 V 0.200369 -0.206305 Total kinetic energy from orbitals=-1.523835746898D+01 Exact polarizability: 32.807 -0.001 47.206 0.001 0.001 11.151 Approx polarizability: 25.493 -0.001 38.700 0.001 0.001 6.709 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 --- -7.1897 -6.1916 -4.6533 -0.0005 0.0495 0.0572 Low frequencies --- 215.1626 404.6770 695.3913 Diagonal vibrational polarizability: 4.3733564 5.1830409 21.6130860 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 -- 215.1626 404.6770 695.3913 Red. masses -- 2.8366 2.8997 6.8738 Frc consts -- 0.0774 0.2798 1.9584 IR Inten -- 31.2823 0.0000 0.7680 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.11 0.00 0.00 -0.24 -0.20 0.02 0.00 2 6 0.00 0.00 0.11 0.00 0.00 0.24 -0.20 -0.02 0.00 3 6 0.00 0.00 0.20 0.00 0.00 0.00 0.28 0.00 0.00 4 1 -0.41 0.00 0.46 0.00 0.06 0.00 0.36 0.00 -0.03 5 1 0.42 0.00 0.46 0.00 -0.06 0.00 0.36 0.00 0.03 6 8 0.00 0.00 -0.20 0.00 0.00 0.15 0.01 0.37 0.00 7 8 0.00 0.00 -0.20 0.00 0.00 -0.15 0.01 -0.37 0.00 8 1 0.00 0.00 0.21 0.00 0.00 -0.65 0.20 -0.34 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 -- 793.3740 797.9459 826.0824 Red. masses -- 1.5053 8.3752 1.1867 Frc consts -- 0.5582 3.1419 0.4771 IR Inten -- 0.0000 5.4092 81.1582 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.15 0.28 0.33 0.00 0.00 0.00 0.09 2 6 0.00 0.00 -0.15 -0.28 0.33 0.00 0.00 0.00 0.09 3 6 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 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 1 0.00 -0.01 0.00 0.00 0.10 0.00 0.01 0.00 -0.01 6 8 0.00 0.00 -0.01 0.23 -0.17 0.00 0.00 0.00 -0.02 7 8 0.00 0.00 0.01 -0.23 -0.17 0.00 0.00 0.00 -0.02 8 1 0.00 0.00 -0.69 0.31 0.30 0.00 0.00 0.00 -0.70 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 -- 977.4558 987.9026 1023.2694 Red. masses -- 2.3189 1.4896 1.0389 Frc consts -- 1.3053 0.8565 0.6409 IR Inten -- 79.0531 2.8865 0.0003 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.00 0.24 0.00 0.00 0.00 0.19 0.00 0.00 0.00 4 1 0.00 0.36 0.00 0.64 0.00 -0.27 0.00 0.71 0.00 5 1 0.00 0.36 0.00 -0.64 0.00 -0.27 0.00 -0.71 0.00 6 8 0.01 -0.15 0.00 0.00 0.00 -0.05 0.00 0.00 -0.03 7 8 -0.01 -0.15 0.00 0.00 0.00 -0.05 0.00 0.00 0.03 8 1 -0.42 0.38 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 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 -- 1046.0675 1047.4052 1121.3714 Red. masses -- 2.1307 6.2610 2.4485 Frc consts -- 1.3737 4.0469 1.8140 IR Inten -- 27.2165 57.8863 2.1204 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.00 0.34 0.00 0.00 0.16 0.01 0.00 2 6 -0.03 -0.02 0.00 -0.34 0.00 0.00 0.16 -0.01 0.00 3 6 0.28 0.00 0.00 0.00 0.27 0.00 -0.12 0.00 0.00 4 1 0.24 0.00 -0.02 0.00 -0.36 0.00 -0.15 0.00 0.04 5 1 0.24 0.00 0.02 0.00 -0.35 0.00 -0.15 0.00 -0.04 6 8 -0.07 -0.06 0.00 -0.24 -0.07 0.00 -0.04 0.15 0.00 7 8 -0.07 0.07 0.00 0.24 -0.07 0.00 -0.04 -0.15 0.00 8 1 -0.46 0.43 0.00 0.37 -0.13 0.00 -0.37 0.53 0.00 9 1 -0.46 -0.43 0.00 -0.37 -0.13 0.00 -0.37 -0.53 0.00 13 14 15 A A A Frequencies -- 1181.3163 1197.7660 1284.5036 Red. masses -- 3.2877 1.2763 1.1298 Frc consts -- 2.7032 1.0788 1.0983 IR Inten -- 145.7956 2.6059 3.3546 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.00 0.00 0.07 -0.05 0.00 0.03 0.00 0.00 2 6 0.18 0.00 0.00 -0.07 -0.05 0.00 0.03 0.00 0.00 3 6 0.15 0.00 0.00 0.00 -0.01 0.00 -0.09 0.00 0.00 4 1 -0.10 0.00 0.11 0.00 -0.42 0.00 0.57 0.00 -0.41 5 1 -0.10 0.00 -0.11 0.00 -0.42 0.00 0.57 0.00 0.41 6 8 -0.21 0.00 0.00 0.04 0.05 0.00 -0.03 0.00 0.00 7 8 -0.21 0.00 0.00 -0.04 0.05 0.00 -0.03 0.00 0.00 8 1 0.52 -0.35 0.00 -0.40 0.39 0.00 0.04 -0.02 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 -- 1307.0458 1698.7382 2659.4697 Red. masses -- 1.6739 7.5837 1.0965 Frc consts -- 1.6848 12.8939 4.5694 IR Inten -- 27.2438 18.5090 39.0544 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.06 0.00 -0.02 0.55 0.00 0.00 0.00 0.00 2 6 -0.09 -0.06 0.00 -0.02 -0.55 0.00 0.00 0.00 0.00 3 6 0.00 -0.15 0.00 -0.03 0.00 0.00 0.00 0.00 -0.09 4 1 0.00 0.63 0.00 -0.02 0.00 -0.02 0.40 0.00 0.58 5 1 0.00 0.63 0.00 -0.02 0.00 0.02 -0.40 0.00 0.58 6 8 -0.06 0.05 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 7 8 0.06 0.05 0.00 0.01 0.02 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 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 -- 2696.9675 2770.8173 2784.5978 Red. masses -- 1.0398 1.0757 1.0954 Frc consts -- 4.4559 4.8659 5.0043 IR Inten -- 32.7797 236.7064 131.3156 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.04 0.00 -0.04 -0.05 0.00 2 6 0.00 0.00 0.00 -0.03 0.04 0.00 -0.04 0.05 0.00 3 6 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.37 0.00 0.60 0.00 0.00 0.00 -0.01 0.00 -0.02 5 1 0.37 0.00 -0.60 0.00 0.00 0.00 -0.01 0.00 0.02 6 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.02 0.02 0.00 -0.49 -0.51 0.00 0.49 0.51 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 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 72.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 207.79160 215.66067 410.91333 X -0.00014 1.00000 0.00000 Y 1.00000 0.00014 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.41683 0.40162 0.21078 Rotational constants (GHZ): 8.68534 8.36843 4.39202 Zero-point vibrational energy 164590.2 (Joules/Mol) 39.33799 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 309.57 582.24 1000.51 1141.49 1148.06 (Kelvin) 1188.55 1406.34 1421.37 1472.25 1505.06 1506.98 1613.40 1699.65 1723.32 1848.11 1880.55 2444.10 3826.38 3880.33 3986.58 4006.41 Zero-point correction= 0.062689 (Hartree/Particle) Thermal correction to Energy= 0.066966 Thermal correction to Enthalpy= 0.067910 Thermal correction to Gibbs Free Energy= 0.035755 Sum of electronic and zero-point Energies= -0.025342 Sum of electronic and thermal Energies= -0.021066 Sum of electronic and thermal Enthalpies= -0.020121 Sum of electronic and thermal Free Energies= -0.052276 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 42.022 14.831 67.675 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.425 Vibrational 40.244 8.870 4.511 Vibration 1 0.645 1.818 1.999 Vibration 2 0.770 1.460 0.946 Q Log10(Q) Ln(Q) Total Bot 0.357846D-16 -16.446303 -37.869013 Total V=0 0.244688D+13 12.388612 28.525833 Vib (Bot) 0.306641D-28 -28.513370 -65.654460 Vib (Bot) 1 0.921168D+00 -0.035661 -0.082113 Vib (Bot) 2 0.438928D+00 -0.357607 -0.823420 Vib (V=0) 0.209675D+01 0.321546 0.740387 Vib (V=0) 1 0.154812D+01 0.189804 0.437040 Vib (V=0) 2 0.116533D+01 0.066447 0.153000 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.485759D+05 4.686421 10.790883 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006408 -0.000037886 0.000008361 2 6 0.000002253 -0.000038336 0.000001767 3 6 -0.000001465 0.000021914 0.000015428 4 1 -0.000002603 0.000017779 -0.000000640 5 1 0.000004227 0.000019499 -0.000006004 6 8 -0.000044286 0.000012295 -0.000010379 7 8 0.000047819 0.000019972 -0.000010883 8 1 0.000004623 -0.000006376 0.000001342 9 1 -0.000004160 -0.000008862 0.000001008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047819 RMS 0.000018941 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000051167 RMS 0.000016340 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 --- 0.07578 0.07803 0.08288 0.08824 0.09279 Eigenvalues --- 0.18560 0.23975 0.25102 0.25626 0.27013 Eigenvalues --- 0.27876 0.30413 0.33122 0.34817 0.43323 Eigenvalues --- 0.68998 Angle between quadratic step and forces= 74.10 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019556 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 2.54266 0.00001 0.00000 0.00000 0.00000 2.54266 R2 2.65102 0.00004 0.00000 0.00009 0.00009 2.65111 R3 2.01892 0.00000 0.00000 0.00000 0.00000 2.01892 R4 2.65101 0.00005 0.00000 0.00011 0.00011 2.65111 R5 2.01891 0.00000 0.00000 0.00000 0.00000 2.01892 R6 2.07396 0.00001 0.00000 0.00002 0.00002 2.07398 R7 2.07394 0.00001 0.00000 0.00004 0.00004 2.07398 R8 2.75646 0.00004 0.00000 0.00009 0.00009 2.75655 R9 2.75647 0.00004 0.00000 0.00009 0.00009 2.75655 A1 1.93052 0.00000 0.00000 0.00001 0.00001 1.93053 A2 2.38549 -0.00001 0.00000 -0.00007 -0.00007 2.38541 A3 1.96718 0.00001 0.00000 0.00006 0.00006 1.96725 A4 1.93051 0.00000 0.00000 0.00002 0.00002 1.93053 A5 2.38550 -0.00001 0.00000 -0.00009 -0.00009 2.38541 A6 1.96717 0.00001 0.00000 0.00007 0.00007 1.96725 A7 2.03339 -0.00001 0.00000 -0.00020 -0.00020 2.03320 A8 1.89218 0.00001 0.00000 0.00005 0.00005 1.89223 A9 1.89213 0.00001 0.00000 0.00010 0.00010 1.89223 A10 1.89216 0.00001 0.00000 0.00007 0.00007 1.89223 A11 1.89223 0.00000 0.00000 -0.00001 -0.00001 1.89223 A12 1.85379 -0.00001 0.00000 0.00000 0.00000 1.85380 A13 1.85498 0.00000 0.00000 -0.00001 -0.00001 1.85496 A14 1.85498 0.00000 0.00000 -0.00002 -0.00002 1.85496 D1 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D2 3.14151 0.00000 0.00000 0.00008 0.00008 3.14159 D3 -3.14156 0.00000 0.00000 -0.00003 -0.00003 -3.14159 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 0.00036 0.00000 0.00000 -0.00036 -0.00036 0.00000 D6 -3.14130 0.00000 0.00000 -0.00029 -0.00029 -3.14159 D7 -0.00027 0.00000 0.00000 0.00027 0.00027 0.00000 D8 3.14134 0.00000 0.00000 0.00025 0.00025 3.14159 D9 -2.03078 -0.00001 0.00000 0.00037 0.00037 -2.03041 D10 2.02988 0.00000 0.00000 0.00053 0.00053 2.03041 D11 -0.00051 0.00001 0.00000 0.00051 0.00051 0.00000 D12 2.03078 0.00000 0.00000 -0.00037 -0.00037 2.03041 D13 -2.02986 -0.00001 0.00000 -0.00055 -0.00055 -2.03041 D14 0.00048 0.00000 0.00000 -0.00048 -0.00048 0.00000 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000678 0.001800 YES RMS Displacement 0.000196 0.001200 YES Predicted change in Energy=-1.841735D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3455 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4029 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0684 -DE/DX = 0.0 ! ! R4 R(2,7) 1.4029 -DE/DX = 0.0001 ! ! R5 R(2,9) 1.0684 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0975 -DE/DX = 0.0 ! ! R7 R(3,5) 1.0975 -DE/DX = 0.0 ! ! R8 R(3,6) 1.4587 -DE/DX = 0.0 ! ! R9 R(3,7) 1.4587 -DE/DX = 0.0 ! ! A1 A(2,1,6) 110.6104 -DE/DX = 0.0 ! ! A2 A(2,1,8) 136.6783 -DE/DX = 0.0 ! ! A3 A(6,1,8) 112.7113 -DE/DX = 0.0 ! ! A4 A(1,2,7) 110.6101 -DE/DX = 0.0 ! ! A5 A(1,2,9) 136.6791 -DE/DX = 0.0 ! ! A6 A(7,2,9) 112.7107 -DE/DX = 0.0 ! ! A7 A(4,3,5) 116.5048 -DE/DX = 0.0 ! ! A8 A(4,3,6) 108.4139 -DE/DX = 0.0 ! ! A9 A(4,3,7) 108.4108 -DE/DX = 0.0 ! ! A10 A(5,3,6) 108.4128 -DE/DX = 0.0 ! ! A11 A(5,3,7) 108.4171 -DE/DX = 0.0 ! ! A12 A(6,3,7) 106.2144 -DE/DX = 0.0 ! ! A13 A(1,6,3) 106.2823 -DE/DX = 0.0 ! ! A14 A(2,7,3) 106.2828 -DE/DX = 0.0 ! ! D1 D(6,1,2,7) -0.0031 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.9954 -DE/DX = 0.0 ! ! D3 D(8,1,2,7) -179.9982 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0003 -DE/DX = 0.0 ! ! D5 D(2,1,6,3) 0.0206 -DE/DX = 0.0 ! ! D6 D(8,1,6,3) -179.9831 -DE/DX = 0.0 ! ! D7 D(1,2,7,3) -0.0157 -DE/DX = 0.0 ! ! D8 D(9,2,7,3) 179.9855 -DE/DX = 0.0 ! ! D9 D(4,3,6,1) -116.3549 -DE/DX = 0.0 ! ! D10 D(5,3,6,1) 116.3034 -DE/DX = 0.0 ! ! D11 D(7,3,6,1) -0.0291 -DE/DX = 0.0 ! ! D12 D(4,3,7,2) 116.3553 -DE/DX = 0.0 ! ! D13 D(5,3,7,2) -116.3023 -DE/DX = 0.0 ! ! D14 D(6,3,7,2) 0.0274 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-288|Freq|RPM6|ZDO|C3H4O2|XZ9215|25-Jan-2018 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Tit le Card Required||0,1|C,-0.8711535265,0.7361126727,-0.0107188744|C,0.4 742794717,0.7361872562,0.0043849453|C,-0.1970737445,2.9208669315,-0.13 56326348|H,-0.207106453,3.5540045836,0.7607599931|H,-0.1863280216,3.44 0539059,-1.1022188871|O,-1.3641288267,2.0467674991,-0.0954306036|O,0.9 688787834,2.0468869724,-0.0693116589|H,-1.6488114723,0.0044065663,0.02 48140612|H,1.2510336294,0.0045811291,0.0573627892||Version=EM64W-G09Re vD.01|State=1-A|HF=-0.0880314|RMSD=4.176e-010|RMSF=1.894e-005|ZeroPoin t=0.0626891|Thermal=0.0669657|Dipole=-0.0000805,-0.1556425,0.0090128|D ipoleDeriv=0.0155621,-0.5188426,0.0330132,-0.7793358,0.3527216,-0.0377 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-0.00299134,0.00332895,0.00007134,0.01811717,-0.03871773,0.00270212,0. 00040969,0.00067412,0.00010422,-0.11490838,0.15662644,-0.00075388,0.00 016225,-0.00018147,-0.00696659,0.00629550,-0.03232778,0.00021463,0.000 40686,0.00245880,0.00029940,-0.00006655,0.00008301,-0.00036092,0.00011 426,0.00005542,0.00009008,0.00008989,0.00505483,-0.00102219,0.00248929 ,0.00238756,-0.00006138,0.00009490,0.00231494,0.00856085,-0.00958641,0 .02015453||0.00000641,0.00003789,-0.00000836,-0.00000225,0.00003834,-0 .00000177,0.00000147,-0.00002191,-0.00001543,0.00000260,-0.00001778,0. 00000064,-0.00000423,-0.00001950,0.00000600,0.00004429,-0.00001230,0.0 0001038,-0.00004782,-0.00001997,0.00001088,-0.00000462,0.00000638,-0.0 0000134,0.00000416,0.00000886,-0.00000101|||@ IT IS BY EATING THE LIGHT OF A STAR THAT WE EXIST, IN THE FINAL ANALYSIS, JUST AS IT IS BY PERCEIVING THE LIGHT OF STARS THAT WE DEFINE THE WORLD AROUND US. -- GILBERT GROSVENOR Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 25 11:49:25 2018.