Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9348. 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 06-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\xlt15dioxole_pm62.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.39319 -0.72755 0. O 0.03718 -0.72755 0. C 0.53917 0.61184 0. C -1.88873 0.71464 0. H -1.71735 -1.28653 0.91513 H 1.17601 0.71933 0.91536 H 1.17601 0.71933 -0.91536 H -2.51701 0.9166 -0.90191 O -0.63738 1.582 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4304 estimate D2E/DX2 ! ! R2 R(1,4) 1.525 estimate D2E/DX2 ! ! R3 R(1,5) 1.1203 estimate D2E/DX2 ! ! R4 R(2,3) 1.4304 estimate D2E/DX2 ! ! R5 R(3,6) 1.1203 estimate D2E/DX2 ! ! R6 R(3,7) 1.1203 estimate D2E/DX2 ! ! R7 R(3,9) 1.525 estimate D2E/DX2 ! ! R8 R(4,8) 1.1176 estimate D2E/DX2 ! ! R9 R(4,9) 1.5226 estimate D2E/DX2 ! ! A1 A(2,1,4) 108.9629 estimate D2E/DX2 ! ! A2 A(2,1,5) 106.8196 estimate D2E/DX2 ! ! A3 A(4,1,5) 112.2012 estimate D2E/DX2 ! ! A4 A(1,2,3) 110.5455 estimate D2E/DX2 ! ! A5 A(2,3,6) 106.8196 estimate D2E/DX2 ! ! A6 A(2,3,7) 106.8196 estimate D2E/DX2 ! ! A7 A(2,3,9) 108.9629 estimate D2E/DX2 ! ! A8 A(6,3,7) 109.5889 estimate D2E/DX2 ! ! A9 A(6,3,9) 112.1817 estimate D2E/DX2 ! ! A10 A(7,3,9) 112.1816 estimate D2E/DX2 ! ! A11 A(1,4,8) 110.7069 estimate D2E/DX2 ! ! A12 A(1,4,9) 105.7644 estimate D2E/DX2 ! ! A13 A(8,4,9) 111.045 estimate D2E/DX2 ! ! A14 A(3,9,4) 105.7643 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(5,1,2,3) -121.4173 estimate D2E/DX2 ! ! D3 D(2,1,4,8) 120.3722 estimate D2E/DX2 ! ! D4 D(2,1,4,9) 0.0 estimate D2E/DX2 ! ! D5 D(5,1,4,8) -121.5484 estimate D2E/DX2 ! ! D6 D(5,1,4,9) 118.0794 estimate D2E/DX2 ! ! D7 D(1,2,3,6) 121.3939 estimate D2E/DX2 ! ! D8 D(1,2,3,7) -121.3939 estimate D2E/DX2 ! ! D9 D(1,2,3,9) 0.0 estimate D2E/DX2 ! ! D10 D(2,3,9,4) 0.0 estimate D2E/DX2 ! ! D11 D(6,3,9,4) -118.0675 estimate D2E/DX2 ! ! D12 D(7,3,9,4) 118.0675 estimate D2E/DX2 ! ! D13 D(1,4,9,3) 0.0 estimate D2E/DX2 ! ! D14 D(8,4,9,3) -120.1512 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 47 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.393189 -0.727554 0.000000 2 8 0 0.037182 -0.727554 0.000000 3 6 0 0.539173 0.611836 0.000000 4 6 0 -1.888733 0.714645 -0.000001 5 1 0 -1.717350 -1.286533 0.915132 6 1 0 1.176012 0.719335 0.915360 7 1 0 1.176012 0.719335 -0.915360 8 1 0 -2.517012 0.916598 -0.901905 9 8 0 -0.637382 1.582003 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430371 0.000000 3 C 2.351167 1.430371 0.000000 4 C 1.524960 2.406052 2.430082 0.000000 5 H 1.120270 2.056285 3.087583 2.207160 0.000000 6 H 3.087421 2.056284 1.120270 3.198526 3.520660 7 H 3.087421 2.056284 1.120270 3.198526 3.968092 8 H 2.186240 3.168687 3.201028 1.117564 2.965614 9 O 2.430082 2.406053 1.524961 1.522560 3.198796 6 7 8 9 6 H 0.000000 7 H 1.830720 0.000000 8 H 4.120654 3.698313 0.000000 9 O 2.206916 2.206915 2.188425 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 -0.858089 0.968022 0.052941 2 8 0 0.568166 1.071784 0.084451 3 6 0 1.167671 -0.224436 0.004663 4 6 0 -1.245652 -0.502853 -0.055794 5 1 0 -1.207061 1.564048 -0.829088 6 1 0 1.826179 -0.221799 -0.901628 7 1 0 1.795060 -0.348592 0.924431 8 1 0 -1.872532 -0.811830 0.816275 9 8 0 0.066181 -1.275062 -0.087057 --------------------------------------------------------------------- Rotational constants (GHZ): 7.9952064 7.5840874 4.0989267 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.621552756476 1.829295925085 0.100043855787 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom O2 Shell 2 SP 6 bf 5 - 8 1.073677465202 2.025378873623 0.159589315414 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 2.206577870524 -0.424123275829 0.008812454941 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -2.353940986361 -0.950255045602 -0.105435283972 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -2.281014317282 2.955622007412 -1.566750164713 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 3.450977297182 -0.419138597092 -1.703830373891 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 3.392171925581 -0.658744034525 1.746920643587 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -3.538573136552 -1.534136033642 1.542536904132 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O9 Shell 9 SP 6 bf 21 - 24 0.125064217916 -2.409517494133 -0.164514711620 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 114.7493570207 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111164782635E-01 A.U. after 15 cycles NFock= 14 Conv=0.63D-08 -V/T= 1.0007 ********************************************************************** 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 -- -1.13795 -1.03545 -0.94724 -0.86465 -0.78135 Alpha occ. eigenvalues -- -0.63150 -0.62217 -0.57812 -0.56243 -0.49491 Alpha occ. eigenvalues -- -0.49026 -0.44174 -0.43338 -0.33233 Alpha virt. eigenvalues -- -0.04148 0.04282 0.05987 0.09358 0.12333 Alpha virt. eigenvalues -- 0.14671 0.17056 0.17266 0.17459 0.18766 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.13795 -1.03545 -0.94724 -0.86465 -0.78135 1 1 C 1S 0.27927 -0.02151 0.48277 0.25441 0.35873 2 1PX 0.19490 -0.10738 -0.00148 -0.20439 0.07512 3 1PY -0.07180 -0.08342 -0.06451 -0.18596 0.20791 4 1PZ -0.01431 0.00014 -0.04742 -0.03588 -0.10716 5 2 O 1S 0.69345 -0.43394 -0.04020 -0.35039 -0.14463 6 1PX -0.10437 0.02182 -0.33988 0.10134 -0.35202 7 1PY -0.21675 0.00421 0.16366 -0.21072 0.10651 8 1PZ -0.02139 0.00345 -0.01084 -0.01970 -0.05399 9 3 C 1S 0.33957 0.10746 -0.46788 0.41563 0.13592 10 1PX -0.15887 -0.09594 -0.07944 0.12643 0.00237 11 1PY 0.13320 -0.22652 -0.03323 0.01251 -0.27253 12 1PZ 0.00573 -0.01567 -0.00576 0.00322 -0.05215 13 4 C 1S 0.18104 0.21702 0.38718 0.34873 -0.40964 14 1PX 0.11639 0.15193 0.01572 -0.08276 0.02493 15 1PY 0.04975 -0.07653 0.11827 0.19602 0.20833 16 1PZ 0.00972 0.01344 0.03490 0.05111 -0.10549 17 5 H 1S 0.08405 -0.01434 0.21461 0.11370 0.26411 18 6 H 1S 0.10569 0.03095 -0.22187 0.22171 0.09003 19 7 H 1S 0.10500 0.03207 -0.22349 0.22174 0.05977 20 8 H 1S 0.05007 0.07518 0.16612 0.17593 -0.28244 21 9 O 1S 0.27734 0.78067 -0.06024 -0.39669 0.04190 22 1PX 0.00198 -0.02297 -0.21939 0.05947 0.41139 23 1PY 0.15301 0.16010 -0.01289 0.13385 0.00607 24 1PZ 0.01222 0.01639 0.00325 0.01957 -0.03454 6 7 8 9 10 O O O O O Eigenvalues -- -0.63150 -0.62217 -0.57812 -0.56243 -0.49491 1 1 C 1S -0.05195 0.06823 0.20018 -0.01877 -0.11883 2 1PX 0.19505 -0.06352 -0.31335 -0.26539 -0.13284 3 1PY -0.14489 0.22345 0.08195 -0.09016 0.07061 4 1PZ 0.30127 0.03680 -0.12524 0.00008 -0.16820 5 2 O 1S -0.06105 0.18634 -0.02697 0.15875 0.17882 6 1PX -0.27469 0.03554 0.34822 0.29737 0.24574 7 1PY -0.09504 0.44044 -0.21048 0.00486 0.48261 8 1PZ 0.40174 0.15096 0.19010 -0.06417 -0.03165 9 3 C 1S 0.00874 0.07484 -0.07050 -0.10615 0.01420 10 1PX -0.17475 0.40634 -0.05498 -0.30412 -0.10547 11 1PY -0.18119 -0.15248 0.26097 -0.05924 -0.25699 12 1PZ 0.41598 0.18780 0.42339 -0.11116 0.12384 13 4 C 1S -0.02261 0.09783 -0.15698 0.04939 0.11541 14 1PX -0.01409 -0.25039 0.11164 -0.38029 0.17083 15 1PY 0.05339 -0.14087 0.13253 0.22743 -0.02271 16 1PZ 0.17781 0.16848 -0.10834 0.13835 -0.14517 17 5 H 1S -0.27464 0.12180 0.28211 0.01528 0.09925 18 6 H 1S -0.28104 0.10212 -0.30473 -0.12024 -0.11635 19 7 H 1S 0.17530 0.30678 0.16029 -0.24060 0.07488 20 8 H 1S 0.06792 0.26655 -0.21925 0.21037 -0.09080 21 9 O 1S -0.11082 0.14550 0.12775 0.10008 -0.19000 22 1PX 0.19900 0.01237 -0.12003 0.57564 0.01339 23 1PY 0.14833 -0.32897 -0.15286 -0.08459 0.61468 24 1PZ 0.25020 0.13255 0.12184 0.02000 0.02300 11 12 13 14 15 O O O O V Eigenvalues -- -0.49026 -0.44174 -0.43338 -0.33233 -0.04148 1 1 C 1S 0.09431 0.12253 0.15359 -0.19574 0.19169 2 1PX -0.09520 -0.12144 -0.12275 0.10327 -0.13188 3 1PY -0.37440 0.37627 -0.04586 -0.07485 0.26930 4 1PZ 0.24472 0.21477 0.24151 -0.40010 0.54652 5 2 O 1S 0.11719 -0.03669 0.02423 0.01696 -0.01604 6 1PX 0.12049 0.06349 0.13999 -0.07977 0.00730 7 1PY 0.23222 -0.07286 0.12932 -0.07033 0.02272 8 1PZ 0.36476 0.61720 -0.04484 0.44277 -0.21268 9 3 C 1S -0.06859 0.05361 -0.02616 0.00103 0.08161 10 1PX 0.22354 -0.14173 0.06743 -0.00622 -0.12118 11 1PY -0.04745 0.07301 0.05244 -0.06366 0.02499 12 1PZ -0.09492 -0.22542 -0.23751 -0.14573 0.00346 13 4 C 1S 0.06591 -0.09028 -0.18943 0.20943 0.19533 14 1PX 0.14728 -0.02794 0.26665 -0.13073 -0.22452 15 1PY 0.38734 -0.23885 0.15089 -0.02579 -0.17734 16 1PZ -0.20829 0.13396 0.34118 -0.42339 -0.53886 17 5 H 1S -0.23631 0.17717 -0.05055 0.10041 -0.17780 18 6 H 1S 0.12610 0.13123 0.20646 0.16665 -0.03077 19 7 H 1S 0.00189 -0.21134 -0.17906 -0.16671 -0.00859 20 8 H 1S -0.25095 0.12111 -0.09244 -0.10247 -0.17183 21 9 O 1S 0.07304 -0.04754 -0.00102 -0.01191 -0.01216 22 1PX 0.02155 -0.05613 -0.11220 0.05459 0.00155 23 1PY -0.12711 0.22116 0.06969 -0.11559 -0.03291 24 1PZ -0.35310 -0.25617 0.66949 0.46782 0.18120 16 17 18 19 20 V V V V V Eigenvalues -- 0.04282 0.05987 0.09358 0.12333 0.14671 1 1 C 1S 0.02435 0.12982 0.11798 -0.39567 -0.02636 2 1PX 0.30655 0.45066 0.25037 -0.11257 -0.44755 3 1PY 0.09432 0.01434 0.04732 0.53213 -0.22556 4 1PZ -0.03483 -0.03716 0.09913 0.07527 -0.07794 5 2 O 1S -0.16502 -0.21000 0.00631 0.01747 0.00817 6 1PX 0.01344 0.26495 0.26102 -0.20861 -0.37535 7 1PY 0.17874 0.38854 -0.27370 -0.04714 0.20525 8 1PZ 0.02365 0.03873 -0.02895 -0.01862 0.01927 9 3 C 1S -0.10653 0.28602 -0.31304 -0.00132 -0.04514 10 1PX 0.20546 -0.35075 0.44700 -0.00424 -0.06192 11 1PY 0.59470 0.22185 -0.04212 0.11902 0.46882 12 1PZ 0.04298 0.00898 0.00274 0.00168 0.03207 13 4 C 1S -0.06422 0.12898 0.17666 0.36880 0.01390 14 1PX -0.33815 0.26879 0.33435 0.31750 0.20145 15 1PY 0.27597 -0.08796 -0.27464 0.45073 -0.38772 16 1PZ -0.07538 0.03300 -0.05823 0.09551 0.00630 17 5 H 1S -0.07091 -0.00891 0.08681 0.02835 -0.05683 18 6 H 1S 0.03887 -0.09426 -0.03463 0.01290 0.11372 19 7 H 1S 0.03637 -0.09297 -0.03066 0.02795 0.11094 20 8 H 1S 0.07553 0.01185 0.02668 -0.04485 -0.03422 21 9 O 1S 0.19018 -0.09401 -0.01739 -0.01065 -0.01531 22 1PX 0.06947 0.12609 0.47579 0.12273 0.33296 23 1PY 0.41123 -0.34158 0.09219 -0.11395 -0.00121 24 1PZ 0.04835 -0.02656 0.02068 -0.01858 0.00498 21 22 23 24 V V V V Eigenvalues -- 0.17056 0.17266 0.17459 0.18766 1 1 C 1S 0.13570 -0.11351 0.21051 -0.21535 2 1PX -0.08213 0.16482 -0.03335 0.00612 3 1PY 0.13742 -0.09934 0.20656 -0.19073 4 1PZ -0.16288 0.18957 -0.22935 0.29384 5 2 O 1S 0.01185 -0.03266 -0.00141 0.00026 6 1PX 0.00727 0.09459 0.10517 -0.06775 7 1PY -0.01636 -0.00771 -0.06070 0.05102 8 1PZ -0.05169 -0.05212 0.05486 -0.03719 9 3 C 1S 0.03796 -0.38458 -0.28346 0.05557 10 1PX 0.03585 -0.35618 -0.23366 0.00041 11 1PY -0.06008 -0.02696 -0.05117 0.03305 12 1PZ 0.57275 0.22740 -0.24789 0.00692 13 4 C 1S -0.08369 0.07228 -0.14144 -0.28200 14 1PX 0.11472 -0.09571 0.17360 0.23063 15 1PY 0.04267 -0.01062 0.08217 0.14108 16 1PZ -0.10089 0.07797 -0.18341 -0.39525 17 5 H 1S -0.31070 0.31190 -0.42326 0.40364 18 6 H 1S 0.40241 0.60596 0.10942 -0.02958 19 7 H 1S -0.50234 0.24210 0.48008 -0.03472 20 8 H 1S 0.21448 -0.16864 0.35461 0.58407 21 9 O 1S -0.00602 -0.01697 -0.03219 -0.00986 22 1PX 0.00270 -0.00847 -0.01044 -0.02115 23 1PY -0.00240 -0.02004 -0.03954 -0.02550 24 1PZ -0.05368 -0.03587 0.04422 0.04330 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.30530 2 1PX -0.17675 0.74965 3 1PY 0.05752 -0.03409 0.94859 4 1PZ 0.14424 -0.01160 -0.12209 0.95148 5 2 O 1S 0.07156 0.30692 0.02123 0.00326 1.85358 6 1PX -0.37266 -0.78091 -0.03858 -0.01165 0.13241 7 1PY -0.02999 -0.14845 0.15907 0.04961 0.22435 8 1PZ 0.02652 -0.06514 0.10723 0.29849 0.01594 9 3 C 1S 0.01574 0.05852 0.03007 -0.02464 0.06548 10 1PX 0.02338 -0.01429 -0.01309 0.06237 -0.11266 11 1PY 0.07866 -0.09525 0.00171 0.04186 0.27847 12 1PZ 0.00015 -0.00333 -0.00500 -0.01333 0.01803 13 4 C 1S 0.12286 -0.06190 -0.51152 -0.25059 0.03035 14 1PX 0.18911 0.04937 -0.13595 0.17690 -0.03312 15 1PY 0.49060 -0.23048 -0.57660 0.10541 0.04096 16 1PZ 0.24341 -0.11903 0.17842 0.67008 -0.02384 17 5 H 1S 0.58007 -0.27036 0.52157 -0.49242 -0.00768 18 6 H 1S 0.02830 0.04905 0.00610 0.02090 0.00075 19 7 H 1S 0.03508 0.05031 -0.00177 0.00936 -0.00064 20 8 H 1S 0.02129 -0.04908 0.09158 0.14332 0.01078 21 9 O 1S 0.02176 -0.03990 -0.01273 0.01772 0.02268 22 1PX -0.04168 -0.06562 -0.04918 -0.03667 0.05957 23 1PY -0.02895 -0.02195 0.06524 0.04159 -0.00732 24 1PZ -0.07779 0.03744 -0.08002 -0.20625 0.00995 6 7 8 9 10 6 1PX 1.30476 7 1PY 0.08764 1.38139 8 1PZ -0.00221 -0.04644 1.88274 9 3 C 1S 0.11845 -0.38562 0.00023 1.13474 10 1PX 0.01657 0.44160 -0.01374 0.12926 0.86733 11 1PY 0.31089 -0.60237 -0.05170 -0.03686 -0.02480 12 1PZ 0.01910 -0.04255 0.10836 -0.00180 -0.00391 13 4 C 1S -0.01831 0.04960 0.09299 0.00660 0.00275 14 1PX -0.00974 0.05231 -0.07691 0.02967 0.00635 15 1PY 0.08537 0.02588 -0.06106 -0.04821 0.01092 16 1PZ 0.03911 0.01630 -0.23984 0.02495 -0.04544 17 5 H 1S 0.02230 0.01595 0.01354 0.04698 -0.05827 18 6 H 1S 0.01067 0.03515 0.07703 0.55669 0.40956 19 7 H 1S 0.01518 0.04907 -0.08514 0.55360 0.39199 20 8 H 1S -0.03079 -0.01611 -0.06725 0.04097 -0.06311 21 9 O 1S 0.04675 -0.00198 -0.00729 0.05423 -0.16018 22 1PX -0.01503 0.01331 0.00586 0.26040 -0.33390 23 1PY 0.08254 0.15756 -0.00575 0.31088 -0.53267 24 1PZ -0.00055 0.00129 0.06624 0.00601 -0.01369 11 12 13 14 15 11 1PY 0.70541 12 1PZ -0.03026 1.11155 13 4 C 1S -0.07854 -0.00448 1.32383 14 1PX 0.06900 0.00496 -0.17075 0.80834 15 1PY -0.04360 -0.00132 0.01426 0.10253 0.85432 16 1PZ 0.06784 0.00386 -0.16069 -0.05086 -0.10498 17 5 H 1S 0.06052 0.00919 0.02348 -0.08440 -0.05862 18 6 H 1S -0.02132 -0.69048 0.03491 0.03160 -0.02252 19 7 H 1S -0.11073 0.69537 0.01628 0.03970 -0.01657 20 8 H 1S -0.02714 -0.00459 0.58839 -0.48205 -0.31696 21 9 O 1S -0.17274 -0.01467 0.05463 0.21212 -0.12941 22 1PX -0.43980 -0.03675 -0.30530 -0.53922 0.40056 23 1PY -0.30362 -0.03642 0.18223 0.48037 -0.13284 24 1PZ -0.06000 0.09382 -0.01834 0.09442 0.04921 16 17 18 19 20 16 1PZ 0.96836 17 5 H 1S -0.14383 0.83163 18 6 H 1S -0.02553 -0.00034 0.86479 19 7 H 1S 0.00160 -0.01197 -0.04518 0.86659 20 8 H 1S 0.49890 0.01100 -0.01472 0.00272 0.83880 21 9 O 1S 0.00380 0.01040 0.00117 0.00379 -0.00054 22 1PX 0.01292 -0.02387 -0.01835 -0.01778 0.02355 23 1PY 0.04956 0.02897 -0.05543 -0.03821 -0.02845 24 1PZ 0.25543 0.06034 0.08272 -0.08016 -0.01785 21 22 23 24 21 9 O 1S 1.90547 22 1PX 0.02533 1.25266 23 1PY -0.22446 -0.03208 1.37804 24 1PZ -0.01666 -0.01658 -0.05001 1.91065 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.30530 2 1PX 0.00000 0.74965 3 1PY 0.00000 0.00000 0.94859 4 1PZ 0.00000 0.00000 0.00000 0.95148 5 2 O 1S 0.00000 0.00000 0.00000 0.00000 1.85358 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.30476 7 1PY 0.00000 1.38139 8 1PZ 0.00000 0.00000 1.88274 9 3 C 1S 0.00000 0.00000 0.00000 1.13474 10 1PX 0.00000 0.00000 0.00000 0.00000 0.86733 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.70541 12 1PZ 0.00000 1.11155 13 4 C 1S 0.00000 0.00000 1.32383 14 1PX 0.00000 0.00000 0.00000 0.80834 15 1PY 0.00000 0.00000 0.00000 0.00000 0.85432 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.96836 17 5 H 1S 0.00000 0.83163 18 6 H 1S 0.00000 0.00000 0.86479 19 7 H 1S 0.00000 0.00000 0.00000 0.86659 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.83880 21 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 21 9 O 1S 1.90547 22 1PX 0.00000 1.25266 23 1PY 0.00000 0.00000 1.37804 24 1PZ 0.00000 0.00000 0.00000 1.91065 Gross orbital populations: 1 1 1 C 1S 1.30530 2 1PX 0.74965 3 1PY 0.94859 4 1PZ 0.95148 5 2 O 1S 1.85358 6 1PX 1.30476 7 1PY 1.38139 8 1PZ 1.88274 9 3 C 1S 1.13474 10 1PX 0.86733 11 1PY 0.70541 12 1PZ 1.11155 13 4 C 1S 1.32383 14 1PX 0.80834 15 1PY 0.85432 16 1PZ 0.96836 17 5 H 1S 0.83163 18 6 H 1S 0.86479 19 7 H 1S 0.86659 20 8 H 1S 0.83880 21 9 O 1S 1.90547 22 1PX 1.25266 23 1PY 1.37804 24 1PZ 1.91065 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.955016 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.422475 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.819032 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.954841 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.831635 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.864787 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 H 0.866586 0.000000 0.000000 8 H 0.000000 0.838801 0.000000 9 O 0.000000 0.000000 6.446826 Mulliken charges: 1 1 C 0.044984 2 O -0.422475 3 C 0.180968 4 C 0.045159 5 H 0.168365 6 H 0.135213 7 H 0.133414 8 H 0.161199 9 O -0.446826 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.213349 2 O -0.422475 3 C 0.449595 4 C 0.206357 9 O -0.446826 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1794 Y= 0.6018 Z= 0.0580 Tot= 0.6307 N-N= 1.147493570207D+02 E-N=-1.959046886631D+02 KE=-1.486483799554D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.137946 -0.911133 2 O -1.035452 -0.792503 3 O -0.947236 -0.852362 4 O -0.864646 -0.749364 5 O -0.781353 -0.663639 6 O -0.631497 -0.506919 7 O -0.622168 -0.497837 8 O -0.578118 -0.481319 9 O -0.562430 -0.416623 10 O -0.494911 -0.312226 11 O -0.490262 -0.377810 12 O -0.441743 -0.307078 13 O -0.433384 -0.315689 14 O -0.332330 -0.247918 15 V -0.041480 -0.270763 16 V 0.042819 -0.151714 17 V 0.059873 -0.117238 18 V 0.093578 -0.093333 19 V 0.123330 -0.161780 20 V 0.146705 -0.060542 21 V 0.170560 -0.219404 22 V 0.172662 -0.223796 23 V 0.174587 -0.220642 24 V 0.187657 -0.209695 Total kinetic energy from orbitals=-1.486483799554D+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 0.004706378 0.108266876 0.060872015 2 8 -0.039126724 -0.001559837 0.001255480 3 6 -0.009662857 0.024107683 -0.002068003 4 6 0.097555335 -0.070198284 -0.056432379 5 1 -0.003108937 -0.014287794 -0.030151585 6 1 -0.014756946 0.005853601 -0.004725827 7 1 -0.013834647 0.005118319 0.004832891 8 1 -0.002856778 0.015382501 0.030268065 9 8 -0.018914825 -0.072683064 -0.003850657 ------------------------------------------------------------------- Cartesian Forces: Max 0.108266876 RMS 0.040252475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.093083333 RMS 0.024976532 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 --- 0.00381 0.00967 0.04032 0.04261 0.07018 Eigenvalues --- 0.09422 0.10396 0.11917 0.12025 0.12271 Eigenvalues --- 0.23513 0.23833 0.28967 0.29630 0.29941 Eigenvalues --- 0.31536 0.31536 0.31536 0.31812 0.39605 Eigenvalues --- 0.40195 RFO step: Lambda=-7.61426920D-02 EMin= 3.80778707D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.678 Iteration 1 RMS(Cart)= 0.05105093 RMS(Int)= 0.00349644 Iteration 2 RMS(Cart)= 0.00335065 RMS(Int)= 0.00174421 Iteration 3 RMS(Cart)= 0.00000628 RMS(Int)= 0.00174419 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00174419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70301 -0.03514 0.00000 -0.05011 -0.05015 2.65286 R2 2.88176 -0.09308 0.00000 -0.17345 -0.17243 2.70932 R3 2.11700 -0.01660 0.00000 -0.02876 -0.02876 2.08824 R4 2.70301 -0.00377 0.00000 -0.00203 -0.00304 2.69997 R5 2.11700 -0.01169 0.00000 -0.02025 -0.02025 2.09675 R6 2.11700 -0.01132 0.00000 -0.01961 -0.01961 2.09739 R7 2.88176 -0.05842 0.00000 -0.10145 -0.10206 2.77970 R8 2.11189 -0.02004 0.00000 -0.03448 -0.03448 2.07742 R9 2.87722 -0.06854 0.00000 -0.12492 -0.12427 2.75295 A1 1.90176 0.00272 0.00000 0.00436 0.00395 1.90571 A2 1.86435 0.00190 0.00000 0.03126 0.02623 1.89058 A3 1.95828 0.02307 0.00000 0.09921 0.09725 2.05553 A4 1.92938 -0.01152 0.00000 -0.02369 -0.02409 1.90529 A5 1.86435 0.00734 0.00000 0.02141 0.02121 1.88556 A6 1.86435 0.01054 0.00000 0.02609 0.02580 1.89016 A7 1.90176 -0.01283 0.00000 -0.02404 -0.02512 1.87664 A8 1.91269 0.00808 0.00000 0.03257 0.03185 1.94453 A9 1.95794 -0.00560 0.00000 -0.02712 -0.02678 1.93116 A10 1.95794 -0.00627 0.00000 -0.02459 -0.02458 1.93336 A11 1.93220 0.02319 0.00000 0.10655 0.10500 2.03720 A12 1.84594 0.01661 0.00000 0.03336 0.03350 1.87944 A13 1.93810 -0.00898 0.00000 -0.00507 -0.01153 1.92657 A14 1.84594 0.00501 0.00000 0.01001 0.01113 1.85707 D1 0.00000 0.00747 0.00000 0.02494 0.02591 0.02591 D2 -2.11913 -0.02283 0.00000 -0.11476 -0.11374 -2.23287 D3 2.10089 0.00216 0.00000 0.03981 0.04185 2.14275 D4 0.00000 -0.00980 0.00000 -0.03270 -0.03434 -0.03434 D5 -2.12142 0.02027 0.00000 0.14159 0.14554 -1.97588 D6 2.06087 0.00831 0.00000 0.06908 0.06934 2.13022 D7 2.11872 -0.01163 0.00000 -0.04021 -0.04109 2.07763 D8 -2.11872 0.00656 0.00000 0.02098 0.02157 -2.09715 D9 0.00000 -0.00200 0.00000 -0.00673 -0.00719 -0.00719 D10 0.00000 -0.00420 0.00000 -0.01395 -0.01370 -0.01370 D11 -2.06067 -0.00162 0.00000 -0.00851 -0.00852 -2.06918 D12 2.06067 -0.00323 0.00000 -0.01206 -0.01212 2.04855 D13 0.00000 0.00830 0.00000 0.02765 0.02906 0.02906 D14 -2.09703 -0.02481 0.00000 -0.11821 -0.11597 -2.21300 Item Value Threshold Converged? Maximum Force 0.093083 0.000450 NO RMS Force 0.024977 0.000300 NO Maximum Displacement 0.137093 0.001800 NO RMS Displacement 0.052170 0.001200 NO Predicted change in Energy=-3.982062D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.382463 -0.688725 0.034398 2 8 0 0.020782 -0.727932 0.023877 3 6 0 0.527132 0.607776 -0.005294 4 6 0 -1.816186 0.676608 -0.022875 5 1 0 -1.740987 -1.308005 0.876473 6 1 0 1.135143 0.764709 0.909477 7 1 0 1.138341 0.728754 -0.923795 8 1 0 -2.479500 0.950051 -0.855792 9 8 0 -0.627549 1.518873 -0.023244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.403832 0.000000 3 C 2.308473 1.428761 0.000000 4 C 1.433713 2.312871 2.344395 0.000000 5 H 1.105051 2.041380 3.097111 2.180178 0.000000 6 H 3.035881 2.062539 1.109555 3.096351 3.545329 7 H 3.046610 2.066145 1.109890 3.089273 3.959783 8 H 2.163681 3.137013 3.143300 1.099321 2.940232 9 O 2.333818 2.338950 1.470955 1.456801 3.168671 6 7 8 9 6 H 0.000000 7 H 1.833628 0.000000 8 H 4.026931 3.625240 0.000000 9 O 2.132092 2.133928 2.108653 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 -0.982640 0.776968 0.040213 2 8 0 0.375427 1.129299 0.087770 3 6 0 1.170444 -0.054859 0.003658 4 6 0 -1.096742 -0.649882 -0.041089 5 1 0 -1.470123 1.378286 -0.748403 6 1 0 1.800039 0.018056 -0.907059 7 1 0 1.791322 -0.123622 0.921067 8 1 0 -1.682793 -1.144609 0.746500 9 8 0 0.251471 -1.199484 -0.091370 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3886392 8.1300472 4.3440884 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 116.3925999837 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\xlt15dioxole_pm62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996888 -0.004109 -0.000852 -0.078719 Ang= -9.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.306418766293E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 0.9980 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 -0.002382883 0.063212690 0.051275752 2 8 -0.013710943 -0.011234356 0.002173854 3 6 0.007283054 0.017294326 -0.001049198 4 6 0.053660390 -0.041603471 -0.048297889 5 1 -0.004618205 -0.014391707 -0.025352164 6 1 -0.007728187 0.003092682 -0.001439306 7 1 -0.007381391 0.001335213 0.001500022 8 1 -0.008704455 0.013147961 0.024482125 9 8 -0.016417379 -0.030853339 -0.003293196 ------------------------------------------------------------------- Cartesian Forces: Max 0.063212690 RMS 0.025332775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044477223 RMS 0.013451837 Search for a local minimum. Step number 2 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.18D-02 DEPred=-3.98D-02 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.84D-01 DXNew= 5.0454D-01 1.1525D+00 Trust test= 1.05D+00 RLast= 3.84D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00374 0.00941 0.03208 0.03345 0.07187 Eigenvalues --- 0.09546 0.09966 0.11760 0.11956 0.12608 Eigenvalues --- 0.23420 0.23520 0.27725 0.29659 0.31303 Eigenvalues --- 0.31472 0.31536 0.31769 0.32045 0.39991 Eigenvalues --- 0.44518 RFO step: Lambda=-1.53824590D-02 EMin= 3.74181390D-03 Quartic linear search produced a step of 0.93987. Iteration 1 RMS(Cart)= 0.06941755 RMS(Int)= 0.05285612 Iteration 2 RMS(Cart)= 0.03635007 RMS(Int)= 0.01250732 Iteration 3 RMS(Cart)= 0.00215361 RMS(Int)= 0.01227259 Iteration 4 RMS(Cart)= 0.00002491 RMS(Int)= 0.01227257 Iteration 5 RMS(Cart)= 0.00000035 RMS(Int)= 0.01227257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65286 -0.00799 -0.04714 0.03727 -0.00844 2.64442 R2 2.70932 -0.04448 -0.16206 -0.00322 -0.15749 2.55183 R3 2.08824 -0.00976 -0.02703 -0.00962 -0.03665 2.05159 R4 2.69997 0.00696 -0.00286 0.04450 0.03497 2.73494 R5 2.09675 -0.00498 -0.01903 0.00375 -0.01529 2.08147 R6 2.09739 -0.00516 -0.01843 0.00177 -0.01666 2.08072 R7 2.77970 -0.02064 -0.09592 0.05088 -0.05041 2.72929 R8 2.07742 -0.01003 -0.03240 -0.00189 -0.03429 2.04312 R9 2.75295 -0.03259 -0.11680 -0.00132 -0.11462 2.63834 A1 1.90571 0.00250 0.00371 0.01091 0.01208 1.91780 A2 1.89058 -0.00079 0.02465 0.03290 0.02160 1.91218 A3 2.05553 0.01963 0.09140 0.12194 0.19662 2.25215 A4 1.90529 -0.00802 -0.02264 -0.01178 -0.03062 1.87467 A5 1.88556 0.00410 0.01993 0.00408 0.02414 1.90970 A6 1.89016 0.00509 0.02425 -0.01859 0.00570 1.89586 A7 1.87664 -0.00928 -0.02361 -0.01217 -0.04075 1.83590 A8 1.94453 0.00478 0.02993 0.00814 0.03696 1.98149 A9 1.93116 -0.00232 -0.02517 0.00640 -0.01678 1.91437 A10 1.93336 -0.00252 -0.02310 0.01058 -0.01263 1.92073 A11 2.03720 0.02060 0.09869 0.14683 0.22611 2.26331 A12 1.87944 0.00947 0.03149 0.00895 0.03456 1.91400 A13 1.92657 -0.00707 -0.01084 0.04638 -0.00831 1.91826 A14 1.85707 0.00503 0.01046 0.00502 0.02418 1.88125 D1 0.02591 0.00635 0.02435 -0.01194 0.01657 0.04248 D2 -2.23287 -0.01993 -0.10690 -0.19929 -0.29139 -2.52427 D3 2.14275 0.00524 0.03934 0.20214 0.25374 2.39649 D4 -0.03434 -0.00836 -0.03227 0.02428 -0.01298 -0.04732 D5 -1.97588 0.02155 0.13679 0.35128 0.51048 -1.46541 D6 2.13022 0.00795 0.06518 0.17342 0.24375 2.37397 D7 2.07763 -0.00764 -0.03862 -0.00219 -0.04347 2.03416 D8 -2.09715 0.00340 0.02027 -0.00077 0.02000 -2.07716 D9 -0.00719 -0.00200 -0.00676 -0.00529 -0.01398 -0.02117 D10 -0.01370 -0.00285 -0.01288 0.02016 0.00744 -0.00626 D11 -2.06918 -0.00099 -0.00800 0.01890 0.01075 -2.05844 D12 2.04855 -0.00368 -0.01139 -0.00364 -0.01573 2.03282 D13 0.02906 0.00694 0.02732 -0.02700 0.00376 0.03283 D14 -2.21300 -0.02129 -0.10899 -0.25363 -0.34194 -2.55494 Item Value Threshold Converged? Maximum Force 0.044477 0.000450 NO RMS Force 0.013452 0.000300 NO Maximum Displacement 0.267257 0.001800 NO RMS Displacement 0.103674 0.001200 NO Predicted change in Energy=-3.997791D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.368551 -0.648213 0.093187 2 8 0 0.028110 -0.732675 0.113841 3 6 0 0.545206 0.613653 -0.006945 4 6 0 -1.748420 0.635439 -0.084122 5 1 0 -1.787989 -1.400365 0.754236 6 1 0 1.101220 0.875740 0.907050 7 1 0 1.151784 0.676441 -0.923721 8 1 0 -2.525854 1.044497 -0.714366 9 8 0 -0.620791 1.457591 -0.125934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.399365 0.000000 3 C 2.294515 1.447266 0.000000 4 C 1.350371 2.250997 2.295028 0.000000 5 H 1.085655 2.038169 3.174817 2.202024 0.000000 6 H 3.014063 2.089915 1.101466 3.026651 3.681241 7 H 3.023393 2.079613 1.101072 3.019569 3.971264 8 H 2.203805 3.219783 3.180798 1.081174 2.945944 9 O 2.245344 2.296918 1.444278 1.396148 3.210134 6 7 8 9 6 H 0.000000 7 H 1.842281 0.000000 8 H 3.976573 3.701934 0.000000 9 O 2.090676 2.094918 2.036213 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 -0.998004 0.697042 0.024687 2 8 0 0.328521 1.139878 0.074193 3 6 0 1.178443 -0.028973 -0.003257 4 6 0 -1.030284 -0.652100 -0.023024 5 1 0 -1.600767 1.415238 -0.522596 6 1 0 1.780594 0.016504 -0.924436 7 1 0 1.783372 -0.085357 0.915025 8 1 0 -1.672530 -1.346194 0.501086 9 8 0 0.272529 -1.151880 -0.069132 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6511460 8.5316509 4.4758604 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 117.4140829468 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\xlt15dioxole_pm62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999832 -0.004561 -0.001082 -0.017737 Ang= -2.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.660144429820E-01 A.U. after 14 cycles NFock= 13 Conv=0.19D-08 -V/T= 0.9957 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 0.000965414 -0.004008628 0.036183204 2 8 0.005377138 -0.007696954 0.004269206 3 6 0.009870481 0.000139123 -0.000214055 4 6 -0.000960394 0.001363769 -0.033968062 5 1 -0.003514785 -0.008417449 -0.017958059 6 1 -0.003372596 0.000438782 0.000318998 7 1 -0.002660172 -0.000365745 -0.000652208 8 1 -0.007901803 0.005543453 0.016425668 9 8 0.002196717 0.013003648 -0.004404692 ------------------------------------------------------------------- Cartesian Forces: Max 0.036183204 RMS 0.011655562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016381414 RMS 0.005869346 Search for a local minimum. Step number 3 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -3.54D-02 DEPred=-4.00D-02 R= 8.85D-01 TightC=F SS= 1.41D+00 RLast= 8.55D-01 DXNew= 8.4853D-01 2.5661D+00 Trust test= 8.85D-01 RLast= 8.55D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00389 0.00933 0.01747 0.02156 0.07484 Eigenvalues --- 0.09675 0.10625 0.11444 0.11618 0.13944 Eigenvalues --- 0.22817 0.23616 0.29153 0.29658 0.31159 Eigenvalues --- 0.31536 0.31555 0.31762 0.35367 0.39879 Eigenvalues --- 0.50268 RFO step: Lambda=-1.58016569D-02 EMin= 3.89337276D-03 Quartic linear search produced a step of 0.45161. Iteration 1 RMS(Cart)= 0.06573045 RMS(Int)= 0.07305133 Iteration 2 RMS(Cart)= 0.03631113 RMS(Int)= 0.01836910 Iteration 3 RMS(Cart)= 0.00609445 RMS(Int)= 0.01265180 Iteration 4 RMS(Cart)= 0.00024714 RMS(Int)= 0.01264997 Iteration 5 RMS(Cart)= 0.00000365 RMS(Int)= 0.01264997 Iteration 6 RMS(Cart)= 0.00000013 RMS(Int)= 0.01264997 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64442 0.00604 -0.00381 0.01138 0.00999 2.65441 R2 2.55183 0.01638 -0.07113 0.10409 0.04105 2.59288 R3 2.05159 -0.00374 -0.01655 -0.00276 -0.01931 2.03228 R4 2.73494 0.00655 0.01579 0.00618 0.01540 2.75034 R5 2.08147 -0.00133 -0.00690 -0.00179 -0.00869 2.07278 R6 2.08072 -0.00094 -0.00753 0.00050 -0.00702 2.07370 R7 2.72929 0.00655 -0.02277 0.03662 0.00749 2.73678 R8 2.04312 -0.00180 -0.01549 0.00274 -0.01275 2.03037 R9 2.63834 0.00840 -0.05176 0.06303 0.01431 2.65265 A1 1.91780 -0.00147 0.00546 -0.00505 -0.00434 1.91346 A2 1.91218 -0.00149 0.00976 0.04596 0.01942 1.93160 A3 2.25215 0.01009 0.08880 0.05387 0.11939 2.37154 A4 1.87467 -0.00057 -0.01383 0.00106 -0.00616 1.86852 A5 1.90970 -0.00116 0.01090 -0.01009 0.00210 1.91180 A6 1.89586 -0.00087 0.00257 -0.00863 -0.00559 1.89026 A7 1.83590 0.00438 -0.01840 0.04116 0.01814 1.85404 A8 1.98149 0.00277 0.01669 0.01016 0.02649 2.00799 A9 1.91437 -0.00257 -0.00758 -0.01805 -0.02435 1.89002 A10 1.92073 -0.00241 -0.00571 -0.01204 -0.01705 1.90368 A11 2.26331 0.00895 0.10211 0.03969 0.11653 2.37983 A12 1.91400 -0.00005 0.01561 -0.00436 0.00457 1.91857 A13 1.91826 -0.00230 -0.00375 0.05129 0.00841 1.92667 A14 1.88125 -0.00243 0.01092 -0.03039 -0.01128 1.86997 D1 0.04248 0.00220 0.00748 -0.03720 -0.02937 0.01310 D2 -2.52427 -0.01047 -0.13160 -0.17370 -0.28426 -2.80852 D3 2.39649 0.00620 0.11459 0.20883 0.33369 2.73018 D4 -0.04732 -0.00290 -0.00586 0.05144 0.04621 -0.00111 D5 -1.46541 0.01572 0.23054 0.36974 0.61755 -0.84785 D6 2.37397 0.00661 0.11008 0.21235 0.33007 2.70404 D7 2.03416 -0.00200 -0.01963 0.00457 -0.01602 2.01814 D8 -2.07716 0.00012 0.00903 0.00496 0.01471 -2.06244 D9 -0.02117 -0.00080 -0.00632 0.00836 0.00162 -0.01955 D10 -0.00626 -0.00095 0.00336 0.02098 0.02516 0.01890 D11 -2.05844 -0.00072 0.00485 0.01926 0.02510 -2.03334 D12 2.03282 -0.00075 -0.00710 0.02747 0.01998 2.05280 D13 0.03283 0.00234 0.00170 -0.04539 -0.04424 -0.01142 D14 -2.55494 -0.00949 -0.15442 -0.17034 -0.29996 -2.85490 Item Value Threshold Converged? Maximum Force 0.016381 0.000450 NO RMS Force 0.005869 0.000300 NO Maximum Displacement 0.273541 0.001800 NO RMS Displacement 0.103187 0.001200 NO Predicted change in Energy=-1.784688D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.355451 -0.650511 0.144133 2 8 0 0.044989 -0.727446 0.220898 3 6 0 0.559488 0.614601 -0.008102 4 6 0 -1.731837 0.639726 -0.132035 5 1 0 -1.809065 -1.502240 0.618846 6 1 0 1.066266 0.972487 0.896448 7 1 0 1.181021 0.595792 -0.912276 8 1 0 -2.585366 1.123880 -0.569615 9 8 0 -0.595329 1.455820 -0.245073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.404651 0.000000 3 C 2.300147 1.455417 0.000000 4 C 1.372095 2.269544 2.294812 0.000000 5 H 1.075435 2.048459 3.237920 2.271080 0.000000 6 H 3.010783 2.095029 1.096867 2.999649 3.803796 7 H 3.017112 2.079811 1.097356 3.015867 3.960643 8 H 2.273893 3.312263 3.234930 1.074427 2.985228 9 O 2.272861 2.322452 1.448243 1.403723 3.312043 6 7 8 9 6 H 0.000000 7 H 1.851095 0.000000 8 H 3.937853 3.818635 0.000000 9 O 2.073061 2.083322 2.043468 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 -1.033678 0.658308 0.019845 2 8 0 0.274368 1.169808 0.040573 3 6 0 1.179027 0.030698 -0.006965 4 6 0 -0.992041 -0.712575 -0.020040 5 1 0 -1.733894 1.418409 -0.277651 6 1 0 1.756986 0.059894 -0.938753 7 1 0 1.778851 0.028381 0.911944 8 1 0 -1.649125 -1.518560 0.250185 9 8 0 0.341549 -1.150647 -0.028419 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6624261 8.3313378 4.3873088 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 117.0221623707 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\xlt15dioxole_pm62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999672 0.000350 -0.000499 -0.025594 Ang= 2.93 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.812182372650E-01 A.U. after 13 cycles NFock= 12 Conv=0.50D-08 -V/T= 0.9947 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 -0.003922649 0.028840530 0.012966362 2 8 -0.001053299 -0.000442788 0.002205670 3 6 0.003879886 -0.001271177 -0.000547401 4 6 0.009908817 -0.025771685 -0.012027278 5 1 -0.001896197 -0.000444815 -0.010809558 6 1 -0.000435421 -0.000879886 0.001573815 7 1 -0.000453612 -0.000474353 -0.001139210 8 1 -0.001863807 -0.001099888 0.009803998 9 8 -0.004163717 0.001544062 -0.002026398 ------------------------------------------------------------------- Cartesian Forces: Max 0.028840530 RMS 0.009018268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025173162 RMS 0.004826186 Search for a local minimum. Step number 4 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.52D-02 DEPred=-1.78D-02 R= 8.52D-01 TightC=F SS= 1.41D+00 RLast= 9.02D-01 DXNew= 1.4270D+00 2.7049D+00 Trust test= 8.52D-01 RLast= 9.02D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00406 0.00892 0.00974 0.01519 0.07458 Eigenvalues --- 0.09505 0.11238 0.11604 0.11906 0.15162 Eigenvalues --- 0.22620 0.23604 0.29611 0.30719 0.30997 Eigenvalues --- 0.31536 0.31746 0.31820 0.37591 0.40278 Eigenvalues --- 0.56356 RFO step: Lambda=-8.65099980D-03 EMin= 4.06341125D-03 Quartic linear search produced a step of 0.59556. Iteration 1 RMS(Cart)= 0.05835013 RMS(Int)= 0.07209885 Iteration 2 RMS(Cart)= 0.03084898 RMS(Int)= 0.01835361 Iteration 3 RMS(Cart)= 0.00591762 RMS(Int)= 0.00851636 Iteration 4 RMS(Cart)= 0.00014232 RMS(Int)= 0.00851509 Iteration 5 RMS(Cart)= 0.00000161 RMS(Int)= 0.00851509 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00851509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65441 -0.00053 0.00595 0.00012 0.00844 2.66284 R2 2.59288 -0.02517 0.02445 -0.11575 -0.08590 2.50699 R3 2.03228 -0.00362 -0.01150 -0.01210 -0.02360 2.00868 R4 2.75034 -0.00193 0.00917 -0.00524 -0.00025 2.75009 R5 2.07278 0.00081 -0.00518 0.00641 0.00124 2.07402 R6 2.07370 0.00069 -0.00418 0.00550 0.00132 2.07502 R7 2.73678 0.00243 0.00446 0.02387 0.02360 2.76039 R8 2.03037 -0.00301 -0.00759 -0.00938 -0.01698 2.01339 R9 2.65265 -0.00035 0.00853 0.00474 0.01503 2.66768 A1 1.91346 0.00465 -0.00258 0.02753 0.01892 1.93238 A2 1.93160 -0.00139 0.01156 0.01687 0.00329 1.93489 A3 2.37154 -0.00156 0.07110 -0.01239 0.03603 2.40758 A4 1.86852 -0.00179 -0.00367 -0.00933 -0.00741 1.86111 A5 1.91180 -0.00059 0.00125 -0.01678 -0.01478 1.89702 A6 1.89026 0.00079 -0.00333 -0.00424 -0.00666 1.88361 A7 1.85404 -0.00389 0.01081 -0.01963 -0.01244 1.84160 A8 2.00799 0.00115 0.01578 0.00807 0.02366 2.03165 A9 1.89002 0.00149 -0.01450 0.01958 0.00586 1.89588 A10 1.90368 0.00061 -0.01015 0.01070 0.00115 1.90483 A11 2.37983 -0.00178 0.06940 -0.01797 0.03133 2.41116 A12 1.91857 0.00314 0.00272 0.01120 0.00965 1.92822 A13 1.92667 -0.00013 0.00501 0.02562 0.00802 1.93468 A14 1.86997 -0.00212 -0.00672 -0.00979 -0.01220 1.85777 D1 0.01310 0.00080 -0.01749 -0.03766 -0.05687 -0.04377 D2 -2.80852 -0.00271 -0.16929 -0.10752 -0.26400 -3.07253 D3 2.73018 0.00342 0.19873 0.12288 0.32606 3.05624 D4 -0.00111 -0.00110 0.02752 0.05094 0.08097 0.07986 D5 -0.84785 0.00888 0.36779 0.23015 0.60477 -0.24308 D6 2.70404 0.00436 0.19658 0.15822 0.35968 3.06373 D7 2.01814 -0.00079 -0.00954 0.01525 0.00510 2.02324 D8 -2.06244 0.00080 0.00876 0.01125 0.02034 -2.04210 D9 -0.01955 -0.00013 0.00097 0.01140 0.01210 -0.00745 D10 0.01890 -0.00050 0.01498 0.01831 0.03308 0.05198 D11 -2.03334 0.00149 0.01495 0.03838 0.05386 -1.97948 D12 2.05280 -0.00134 0.01190 0.00825 0.01935 2.07215 D13 -0.01142 0.00095 -0.02635 -0.04273 -0.07056 -0.08198 D14 -2.85490 -0.00169 -0.17864 -0.08483 -0.25098 -3.10588 Item Value Threshold Converged? Maximum Force 0.025173 0.000450 NO RMS Force 0.004826 0.000300 NO Maximum Displacement 0.290762 0.001800 NO RMS Displacement 0.092272 0.001200 NO Predicted change in Energy=-6.633322D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.355204 -0.615364 0.174076 2 8 0 0.044127 -0.695998 0.318904 3 6 0 0.573437 0.619125 -0.009948 4 6 0 -1.722988 0.616717 -0.152554 5 1 0 -1.818981 -1.526484 0.464982 6 1 0 1.045005 1.042591 0.886075 7 1 0 1.214121 0.513757 -0.895467 8 1 0 -2.615445 1.134340 -0.418554 9 8 0 -0.589357 1.433425 -0.354289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409116 0.000000 3 C 2.297278 1.455287 0.000000 4 C 1.326641 2.251265 2.300850 0.000000 5 H 1.062946 2.045047 3.248517 2.232460 0.000000 6 H 3.002792 2.084737 1.097523 2.986956 3.870385 7 H 3.003376 2.075353 1.098054 3.031358 3.900399 8 H 2.236265 3.311692 3.255974 1.065443 2.914615 9 O 2.250161 2.321407 1.460733 1.411675 3.308208 6 7 8 9 6 H 0.000000 7 H 1.866053 0.000000 8 H 3.887077 3.908726 0.000000 9 O 2.088634 2.095518 2.049052 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 -0.995851 0.684654 0.022728 2 8 0 0.333222 1.152331 0.001559 3 6 0 1.188911 -0.024757 -0.009477 4 6 0 -1.027906 -0.640600 -0.028759 5 1 0 -1.682780 1.493634 -0.036729 6 1 0 1.748964 -0.043625 -0.953162 7 1 0 1.785486 -0.017488 0.912351 8 1 0 -1.753019 -1.419527 0.022737 9 8 0 0.280581 -1.168428 0.016922 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6262440 8.4642114 4.4046450 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 117.1838365227 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\xlt15dioxole_pm62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999687 0.001550 -0.000379 0.024971 Ang= 2.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.867321817921E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-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 0.009931380 -0.017604146 0.014482094 2 8 -0.000233495 -0.002403137 -0.000434994 3 6 -0.002550692 0.000135965 -0.001222361 4 6 -0.000385084 0.021415829 -0.015415458 5 1 -0.003155893 -0.003691708 -0.001683442 6 1 -0.000192888 -0.000092578 -0.000010682 7 1 -0.000832709 0.001545480 -0.000258740 8 1 -0.003287373 0.000645841 0.002123315 9 8 0.000706754 0.000048453 0.002420267 ------------------------------------------------------------------- Cartesian Forces: Max 0.021415829 RMS 0.007150339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022720124 RMS 0.004210661 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 4 5 DE= -5.51D-03 DEPred=-6.63D-03 R= 8.31D-01 TightC=F SS= 1.41D+00 RLast= 8.76D-01 DXNew= 2.4000D+00 2.6273D+00 Trust test= 8.31D-01 RLast= 8.76D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00407 0.00572 0.00948 0.01099 0.07600 Eigenvalues --- 0.09690 0.11229 0.11528 0.12667 0.15885 Eigenvalues --- 0.22577 0.23587 0.29613 0.30865 0.31429 Eigenvalues --- 0.31538 0.31745 0.32980 0.38978 0.42366 Eigenvalues --- 0.65722 RFO step: Lambda=-3.46397109D-03 EMin= 4.06596433D-03 Quartic linear search produced a step of -0.05301. Iteration 1 RMS(Cart)= 0.04615031 RMS(Int)= 0.01472921 Iteration 2 RMS(Cart)= 0.00612262 RMS(Int)= 0.00336553 Iteration 3 RMS(Cart)= 0.00013249 RMS(Int)= 0.00336299 Iteration 4 RMS(Cart)= 0.00000044 RMS(Int)= 0.00336299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66284 -0.00175 -0.00045 -0.00349 -0.00295 2.65989 R2 2.50699 0.02272 0.00455 0.03034 0.03513 2.54212 R3 2.00868 0.00408 0.00125 0.00750 0.00875 2.01743 R4 2.75009 0.00322 0.00001 0.00041 0.00059 2.75069 R5 2.07402 -0.00013 -0.00007 0.00267 0.00261 2.07662 R6 2.07502 -0.00043 -0.00007 0.00170 0.00163 2.07665 R7 2.76039 -0.00068 -0.00125 0.00889 0.00677 2.76716 R8 2.01339 0.00254 0.00090 0.00425 0.00515 2.01854 R9 2.66768 -0.00283 -0.00080 0.00227 0.00100 2.66868 A1 1.93238 -0.00258 -0.00100 0.00671 -0.00286 1.92952 A2 1.93489 0.00278 -0.00017 0.02799 0.02130 1.95619 A3 2.40758 0.00008 -0.00191 -0.00582 -0.01367 2.39391 A4 1.86111 -0.00114 0.00039 -0.00513 -0.00662 1.85449 A5 1.89702 -0.00166 0.00078 -0.01694 -0.01577 1.88125 A6 1.88361 0.00050 0.00035 0.01006 0.01167 1.89528 A7 1.84160 0.00549 0.00066 0.01781 0.01494 1.85654 A8 2.03165 0.00025 -0.00125 0.00101 -0.00029 2.03136 A9 1.89588 -0.00111 -0.00031 0.00183 0.00252 1.89841 A10 1.90483 -0.00285 -0.00006 -0.01186 -0.01135 1.89348 A11 2.41116 -0.00055 -0.00166 -0.01064 -0.01715 2.39401 A12 1.92822 -0.00129 -0.00051 0.00647 -0.00336 1.92485 A13 1.93468 0.00214 -0.00043 0.03304 0.02718 1.96187 A14 1.85777 -0.00027 0.00065 -0.00575 -0.01038 1.84739 D1 -0.04377 0.00189 0.00301 0.14021 0.14321 0.09944 D2 -3.07253 0.00001 0.01399 -0.05350 -0.04435 -3.11688 D3 3.05624 0.00044 -0.01728 0.03722 0.01767 3.07391 D4 0.07986 -0.00251 -0.00429 -0.22616 -0.23182 -0.15196 D5 -0.24308 0.00324 -0.03206 0.31182 0.27731 0.03423 D6 3.06373 0.00029 -0.01907 0.04844 0.02782 3.09155 D7 2.02324 0.00044 -0.00027 -0.00031 -0.00149 2.02175 D8 -2.04210 -0.00001 -0.00108 -0.00353 -0.00455 -2.04666 D9 -0.00745 -0.00031 -0.00064 -0.00352 -0.00441 -0.01186 D10 0.05198 -0.00076 -0.00175 -0.12260 -0.12526 -0.07328 D11 -1.97948 -0.00114 -0.00285 -0.11302 -0.11589 -2.09537 D12 2.07215 0.00131 -0.00103 -0.10732 -0.10944 1.96272 D13 -0.08198 0.00227 0.00374 0.21711 0.22016 0.13818 D14 -3.10588 0.00035 0.01330 0.03323 0.04053 -3.06536 Item Value Threshold Converged? Maximum Force 0.022720 0.000450 NO RMS Force 0.004211 0.000300 NO Maximum Displacement 0.138035 0.001800 NO RMS Displacement 0.049542 0.001200 NO Predicted change in Energy=-2.241707D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.350364 -0.603127 0.236432 2 8 0 0.051614 -0.703045 0.311825 3 6 0 0.571981 0.618508 -0.006748 4 6 0 -1.713718 0.610788 -0.215268 5 1 0 -1.832019 -1.524346 0.479512 6 1 0 1.085137 1.001491 0.886326 7 1 0 1.174457 0.546312 -0.922952 8 1 0 -2.621371 1.110648 -0.474658 9 8 0 -0.591002 1.464880 -0.281244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.407554 0.000000 3 C 2.290620 1.455600 0.000000 4 C 1.345232 2.262826 2.295204 0.000000 5 H 1.067578 2.061729 3.256913 2.248446 0.000000 6 H 2.988114 2.074527 1.098902 3.033108 3.880096 7 H 3.006677 2.084789 1.098918 2.974312 3.910681 8 H 2.249030 3.324589 3.264758 1.068166 2.911479 9 O 2.263022 2.337645 1.464317 1.412203 3.324807 6 7 8 9 6 H 0.000000 7 H 1.867794 0.000000 8 H 3.949987 3.863646 0.000000 9 O 2.094610 2.091030 2.070094 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 -0.990403 0.695066 -0.037922 2 8 0 0.337279 1.158636 0.021849 3 6 0 1.183285 -0.025813 0.010580 4 6 0 -1.025945 -0.647360 0.041304 5 1 0 -1.694894 1.496917 -0.059165 6 1 0 1.780584 -0.002970 -0.911535 7 1 0 1.744003 -0.064858 0.954875 8 1 0 -1.772596 -1.409828 0.087495 9 8 0 0.280381 -1.177464 -0.041279 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6490238 8.3395264 4.3811903 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 117.0014209935 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\xlt15dioxole_pm62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002455 0.001896 0.001001 Ang= -0.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.869228096865E-01 A.U. after 13 cycles NFock= 12 Conv=0.51D-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 0.003628913 -0.002709315 -0.008181316 2 8 -0.004146967 0.000952988 0.003133267 3 6 -0.000592867 0.002790585 0.000402277 4 6 0.004057899 0.005658885 0.007403492 5 1 -0.000839781 -0.000031661 0.000173784 6 1 -0.000916634 0.001658035 -0.001111348 7 1 -0.000529122 -0.000473308 0.000714746 8 1 0.000015167 -0.000193441 0.000696250 9 8 -0.000676609 -0.007652767 -0.003231153 ------------------------------------------------------------------- Cartesian Forces: Max 0.008181316 RMS 0.003352883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005559827 RMS 0.001914643 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 5 6 DE= -1.91D-04 DEPred=-2.24D-03 R= 8.50D-02 Trust test= 8.50D-02 RLast= 4.99D-01 DXMaxT set to 1.20D+00 ITU= -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00523 0.00702 0.00949 0.02308 0.07528 Eigenvalues --- 0.09624 0.11315 0.12058 0.12206 0.15957 Eigenvalues --- 0.22548 0.23485 0.28217 0.30042 0.30934 Eigenvalues --- 0.31533 0.31645 0.31744 0.37939 0.39564 Eigenvalues --- 0.60001 RFO step: Lambda=-1.20887000D-03 EMin= 5.22614244D-03 Quartic linear search produced a step of -0.47313. Iteration 1 RMS(Cart)= 0.05392426 RMS(Int)= 0.00298462 Iteration 2 RMS(Cart)= 0.00299284 RMS(Int)= 0.00158595 Iteration 3 RMS(Cart)= 0.00000340 RMS(Int)= 0.00158595 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00158595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65989 -0.00307 0.00140 -0.01010 -0.00879 2.65111 R2 2.54212 -0.00091 -0.01662 0.03987 0.02224 2.56436 R3 2.01743 0.00045 -0.00414 0.01148 0.00734 2.02477 R4 2.75069 0.00115 -0.00028 0.00299 0.00367 2.75435 R5 2.07662 -0.00075 -0.00123 -0.00020 -0.00143 2.07519 R6 2.07665 -0.00085 -0.00077 -0.00142 -0.00219 2.07446 R7 2.76716 -0.00422 -0.00320 -0.01113 -0.01373 2.75343 R8 2.01854 -0.00027 -0.00243 0.00541 0.00297 2.02152 R9 2.66868 -0.00556 -0.00047 -0.01966 -0.02070 2.64798 A1 1.92952 -0.00048 0.00135 -0.00218 -0.00192 1.92760 A2 1.95619 0.00101 -0.01008 0.01858 0.01104 1.96723 A3 2.39391 -0.00029 0.00647 -0.01522 -0.00606 2.38784 A4 1.85449 -0.00025 0.00313 -0.00458 -0.00238 1.85211 A5 1.88125 0.00270 0.00746 0.00218 0.01005 1.89130 A6 1.89528 -0.00098 -0.00552 0.00667 0.00070 1.89598 A7 1.85654 -0.00097 -0.00707 0.01318 0.00616 1.86270 A8 2.03136 0.00012 0.00014 -0.00122 -0.00115 2.03021 A9 1.89841 -0.00189 -0.00119 -0.00666 -0.00838 1.89002 A10 1.89348 0.00091 0.00537 -0.01244 -0.00660 1.88687 A11 2.39401 -0.00057 0.00811 -0.02004 -0.00767 2.38635 A12 1.92485 0.00081 0.00159 0.00269 0.00426 1.92911 A13 1.96187 -0.00008 -0.01286 0.01427 0.00574 1.96761 A14 1.84739 0.00157 0.00491 0.00241 0.00522 1.85261 D1 0.09944 -0.00325 -0.06776 -0.04311 -0.11059 -0.01115 D2 -3.11688 -0.00083 0.02098 -0.03172 -0.00722 -3.12410 D3 3.07391 0.00154 -0.00836 0.12319 0.11593 -3.09334 D4 -0.15196 0.00433 0.10968 0.07119 0.18164 0.02968 D5 0.03423 -0.00184 -0.13121 0.10517 -0.02460 0.00964 D6 3.09155 0.00095 -0.01316 0.05318 0.04111 3.13266 D7 2.02175 -0.00056 0.00070 -0.00157 -0.00016 2.02159 D8 -2.04666 0.00073 0.00215 0.00271 0.00559 -2.04107 D9 -0.01186 0.00080 0.00209 -0.00158 0.00146 -0.01041 D10 -0.07328 0.00154 0.05927 0.04032 0.10049 0.02721 D11 -2.09537 -0.00017 0.05483 0.03420 0.08974 -2.00564 D12 1.96272 0.00034 0.05178 0.04879 0.10121 2.06393 D13 0.13818 -0.00351 -0.10416 -0.06947 -0.17332 -0.03514 D14 -3.06536 -0.00151 -0.01917 -0.10935 -0.12518 3.09265 Item Value Threshold Converged? Maximum Force 0.005560 0.000450 NO RMS Force 0.001915 0.000300 NO Maximum Displacement 0.169318 0.001800 NO RMS Displacement 0.053978 0.001200 NO Predicted change in Energy=-1.366020D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.341961 -0.622891 0.196274 2 8 0 0.051355 -0.701325 0.340015 3 6 0 0.568950 0.615694 -0.009247 4 6 0 -1.708782 0.624084 -0.193535 5 1 0 -1.835953 -1.540263 0.446142 6 1 0 1.037311 1.051231 0.883426 7 1 0 1.208845 0.517248 -0.895766 8 1 0 -2.624780 1.142359 -0.385059 9 8 0 -0.580270 1.435973 -0.369023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.402905 0.000000 3 C 2.286463 1.457542 0.000000 4 C 1.357003 2.267039 2.285191 0.000000 5 H 1.071463 2.068094 3.261762 2.260477 0.000000 6 H 2.989281 2.082992 1.098143 2.980491 3.893932 7 H 2.999847 2.086111 1.097758 3.002847 3.912143 8 H 2.258248 3.329655 3.258608 1.069740 2.917122 9 O 2.266860 2.338745 1.457053 1.401249 3.331548 6 7 8 9 6 H 0.000000 7 H 1.865499 0.000000 8 H 3.876631 3.917686 0.000000 9 O 2.081640 2.079049 2.065548 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 -1.010347 0.670452 0.009284 2 8 0 0.299738 1.172178 -0.000282 3 6 0 1.178363 0.009253 -0.007467 4 6 0 -0.998364 -0.686415 -0.005681 5 1 0 -1.750234 1.445352 -0.002063 6 1 0 1.742163 0.007434 -0.949828 7 1 0 1.772801 0.013104 0.915410 8 1 0 -1.724235 -1.471391 -0.041295 9 8 0 0.317961 -1.166458 0.012902 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7140032 8.3070265 4.3826486 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 117.0417640890 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\xlt15dioxole_pm62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999871 0.001849 -0.001738 -0.015891 Ang= 1.84 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.877527177986E-01 A.U. after 13 cycles NFock= 12 Conv=0.45D-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 -0.003879028 0.011674592 -0.001090472 2 8 -0.001938868 0.000598815 -0.001459553 3 6 0.002897649 0.000899553 -0.000369175 4 6 0.002494883 -0.012160070 0.003783892 5 1 0.000632814 0.001914343 -0.001300537 6 1 0.000190124 -0.000290062 0.000065556 7 1 0.000030496 -0.000374480 0.000044530 8 1 0.000828705 -0.001369827 -0.000784711 9 8 -0.001256774 -0.000892864 0.001110470 ------------------------------------------------------------------- Cartesian Forces: Max 0.012160070 RMS 0.003597039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013791251 RMS 0.002495576 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 5 6 7 DE= -8.30D-04 DEPred=-1.37D-03 R= 6.08D-01 TightC=F SS= 1.41D+00 RLast= 3.70D-01 DXNew= 2.0182D+00 1.1103D+00 Trust test= 6.08D-01 RLast= 3.70D-01 DXMaxT set to 1.20D+00 ITU= 1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00544 0.00767 0.00929 0.02572 0.07488 Eigenvalues --- 0.09628 0.11432 0.11957 0.12113 0.15988 Eigenvalues --- 0.22581 0.23841 0.29130 0.30890 0.31365 Eigenvalues --- 0.31532 0.31727 0.32134 0.39144 0.41336 Eigenvalues --- 0.74476 RFO step: Lambda=-2.99732974D-04 EMin= 5.44352168D-03 Quartic linear search produced a step of -0.26966. Iteration 1 RMS(Cart)= 0.02023312 RMS(Int)= 0.00073785 Iteration 2 RMS(Cart)= 0.00054085 RMS(Int)= 0.00048047 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00048047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65111 -0.00035 0.00237 -0.00048 0.00189 2.65300 R2 2.56436 -0.01379 -0.00600 -0.01113 -0.01674 2.54762 R3 2.02477 -0.00223 -0.00198 -0.00278 -0.00476 2.02001 R4 2.75435 -0.00068 -0.00099 0.00253 0.00115 2.75551 R5 2.07519 0.00002 0.00039 -0.00087 -0.00049 2.07470 R6 2.07446 0.00002 0.00059 -0.00096 -0.00037 2.07409 R7 2.75343 0.00012 0.00370 -0.00116 0.00232 2.75575 R8 2.02152 -0.00123 -0.00080 -0.00147 -0.00227 2.01924 R9 2.64798 0.00048 0.00558 -0.00235 0.00349 2.65147 A1 1.92760 0.00159 0.00052 -0.00007 0.00150 1.92909 A2 1.96723 -0.00028 -0.00298 0.00001 -0.00371 1.96352 A3 2.38784 -0.00128 0.00164 0.00121 0.00211 2.38995 A4 1.85211 0.00080 0.00064 0.00196 0.00331 1.85542 A5 1.89130 0.00055 -0.00271 0.00493 0.00211 1.89341 A6 1.89598 0.00067 -0.00019 -0.00223 -0.00244 1.89354 A7 1.86270 -0.00402 -0.00166 -0.00648 -0.00785 1.85485 A8 2.03021 -0.00005 0.00031 0.00175 0.00207 2.03229 A9 1.89002 0.00135 0.00226 -0.00054 0.00172 1.89175 A10 1.88687 0.00108 0.00178 0.00173 0.00337 1.89025 A11 2.38635 -0.00110 0.00207 0.00196 0.00296 2.38931 A12 1.92911 0.00112 -0.00115 0.00071 0.00064 1.92975 A13 1.96761 -0.00002 -0.00155 -0.00160 -0.00420 1.96341 A14 1.85261 0.00052 -0.00141 0.00311 0.00300 1.85561 D1 -0.01115 0.00056 0.02982 -0.01691 0.01278 0.00163 D2 -3.12410 -0.00038 0.00195 -0.04880 -0.04704 3.11205 D3 -3.09334 -0.00116 -0.03126 -0.05776 -0.08909 3.10076 D4 0.02968 -0.00073 -0.04898 0.02418 -0.02482 0.00487 D5 0.00964 0.00015 0.00663 -0.01482 -0.00829 0.00135 D6 3.13266 0.00058 -0.01109 0.06712 0.05598 -3.09455 D7 2.02159 -0.00045 0.00004 0.00229 0.00228 2.02387 D8 -2.04107 0.00030 -0.00151 0.00632 0.00467 -2.03640 D9 -0.01041 -0.00021 -0.00039 0.00383 0.00330 -0.00711 D10 0.02721 -0.00027 -0.02710 0.00984 -0.01736 0.00985 D11 -2.00564 0.00050 -0.02420 0.00772 -0.01661 -2.02225 D12 2.06393 -0.00103 -0.02729 0.00476 -0.02257 2.04136 D13 -0.03514 0.00054 0.04674 -0.02090 0.02590 -0.00924 D14 3.09265 0.00084 0.03376 0.04003 0.07350 -3.11704 Item Value Threshold Converged? Maximum Force 0.013791 0.000450 NO RMS Force 0.002496 0.000300 NO Maximum Displacement 0.066921 0.001800 NO RMS Displacement 0.020233 0.001200 NO Predicted change in Energy=-2.771992D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.347162 -0.612272 0.219008 2 8 0 0.048640 -0.697465 0.343246 3 6 0 0.572026 0.617250 -0.008600 4 6 0 -1.712135 0.624304 -0.174897 5 1 0 -1.833950 -1.540571 0.428630 6 1 0 1.057708 1.047033 0.877262 7 1 0 1.195138 0.515032 -0.906333 8 1 0 -2.621875 1.128127 -0.420472 9 8 0 -0.583675 1.440671 -0.344618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.403907 0.000000 3 C 2.290591 1.458151 0.000000 4 C 1.348142 2.261831 2.290217 0.000000 5 H 1.068946 2.064526 3.261301 2.250727 0.000000 6 H 2.994994 2.084866 1.097885 2.992953 3.906233 7 H 3.000082 2.084719 1.097562 2.999863 3.896538 8 H 2.250071 3.323809 3.260620 1.068537 2.909253 9 O 2.261672 2.333368 1.458278 1.403097 3.323990 6 7 8 9 6 H 0.000000 7 H 1.866313 0.000000 8 H 3.902566 3.896349 0.000000 9 O 2.083766 2.082428 2.063419 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 -1.007463 0.672537 -0.004632 2 8 0 0.306363 1.167298 0.000953 3 6 0 1.182752 0.001904 -0.000348 4 6 0 -1.004949 -0.675600 -0.007100 5 1 0 -1.738288 1.452064 0.024979 6 1 0 1.759030 0.000792 -0.934830 7 1 0 1.762699 0.001426 0.931480 8 1 0 -1.733128 -1.457177 0.018680 9 8 0 0.309593 -1.166067 0.003068 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6835653 8.3575287 4.3886748 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 117.0822773639 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\xlt15dioxole_pm62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000144 0.000704 0.003178 Ang= -0.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.879391106249E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-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 0.000004198 0.002322752 -0.002518949 2 8 -0.000784111 0.000298235 0.000328832 3 6 0.000328918 0.000326588 0.000114663 4 6 0.001332611 -0.003391480 -0.001151849 5 1 -0.000245554 0.000926729 0.001088296 6 1 -0.000052587 -0.000182821 -0.000040711 7 1 0.000050767 -0.000147365 0.000046146 8 1 -0.000161864 -0.000081757 0.001319156 9 8 -0.000472378 -0.000070882 0.000814415 ------------------------------------------------------------------- Cartesian Forces: Max 0.003391480 RMS 0.001092351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003499501 RMS 0.000723795 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 5 6 7 8 DE= -1.86D-04 DEPred=-2.77D-04 R= 6.72D-01 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 2.0182D+00 4.4312D-01 Trust test= 6.72D-01 RLast= 1.48D-01 DXMaxT set to 1.20D+00 ITU= 1 1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00697 0.00896 0.02162 0.02577 0.07591 Eigenvalues --- 0.09651 0.11387 0.11875 0.12064 0.15983 Eigenvalues --- 0.22570 0.23419 0.29098 0.30849 0.31290 Eigenvalues --- 0.31537 0.31711 0.32225 0.37848 0.40619 Eigenvalues --- 0.54736 RFO step: Lambda=-2.30193240D-04 EMin= 6.97323647D-03 Quartic linear search produced a step of -0.24902. Iteration 1 RMS(Cart)= 0.01125804 RMS(Int)= 0.00032437 Iteration 2 RMS(Cart)= 0.00024234 RMS(Int)= 0.00018831 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00018831 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65300 -0.00059 -0.00047 -0.00088 -0.00135 2.65165 R2 2.54762 -0.00350 0.00417 -0.01684 -0.01255 2.53507 R3 2.02001 -0.00048 0.00118 -0.00349 -0.00231 2.01771 R4 2.75551 -0.00025 -0.00029 0.00148 0.00108 2.75658 R5 2.07470 -0.00013 0.00012 -0.00064 -0.00052 2.07419 R6 2.07409 0.00000 0.00009 -0.00048 -0.00039 2.07370 R7 2.75575 -0.00003 -0.00058 0.00133 0.00068 2.75643 R8 2.01924 -0.00020 0.00057 -0.00144 -0.00087 2.01837 R9 2.65147 -0.00021 -0.00087 0.00083 0.00004 2.65151 A1 1.92909 0.00055 -0.00037 0.00149 0.00126 1.93035 A2 1.96352 0.00013 0.00092 0.00248 0.00324 1.96677 A3 2.38995 -0.00064 -0.00053 -0.00321 -0.00389 2.38606 A4 1.85542 -0.00005 -0.00082 0.00256 0.00171 1.85713 A5 1.89341 -0.00008 -0.00053 0.00154 0.00103 1.89444 A6 1.89354 0.00014 0.00061 -0.00141 -0.00077 1.89277 A7 1.85485 -0.00072 0.00195 -0.00720 -0.00535 1.84950 A8 2.03229 0.00001 -0.00052 0.00167 0.00115 2.03344 A9 1.89175 0.00019 -0.00043 0.00042 0.00000 1.89175 A10 1.89025 0.00038 -0.00084 0.00406 0.00325 1.89349 A11 2.38931 -0.00059 -0.00074 -0.00237 -0.00382 2.38549 A12 1.92975 0.00040 -0.00016 0.00145 0.00098 1.93073 A13 1.96341 0.00023 0.00105 0.00288 0.00320 1.96661 A14 1.85561 -0.00018 -0.00075 0.00198 0.00139 1.85700 D1 0.00163 -0.00003 -0.00318 -0.00108 -0.00430 -0.00268 D2 3.11205 0.00079 0.01171 0.01802 0.02978 -3.14136 D3 3.10076 0.00117 0.02218 0.04672 0.06881 -3.11362 D4 0.00487 -0.00012 0.00618 -0.01524 -0.00907 -0.00420 D5 0.00135 0.00003 0.00206 0.02067 0.02271 0.02406 D6 -3.09455 -0.00126 -0.01394 -0.04128 -0.05517 3.13347 D7 2.02387 -0.00002 -0.00057 0.01353 0.01295 2.03682 D8 -2.03640 0.00003 -0.00116 0.01571 0.01457 -2.02184 D9 -0.00711 0.00017 -0.00082 0.01601 0.01520 0.00810 D10 0.00985 -0.00024 0.00432 -0.02462 -0.02031 -0.01046 D11 -2.02225 0.00013 0.00414 -0.02290 -0.01875 -2.04100 D12 2.04136 -0.00026 0.00562 -0.02797 -0.02237 2.01899 D13 -0.00924 0.00022 -0.00645 0.02490 0.01850 0.00926 D14 -3.11704 -0.00071 -0.01830 -0.02078 -0.03922 3.12693 Item Value Threshold Converged? Maximum Force 0.003500 0.000450 NO RMS Force 0.000724 0.000300 NO Maximum Displacement 0.038474 0.001800 NO RMS Displacement 0.011294 0.001200 NO Predicted change in Energy=-1.405231D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.346561 -0.613738 0.202586 2 8 0 0.047033 -0.694902 0.344901 3 6 0 0.574312 0.618907 -0.006885 4 6 0 -1.709646 0.614885 -0.195257 5 1 0 -1.838725 -1.531528 0.438106 6 1 0 1.059823 1.048744 0.878706 7 1 0 1.196910 0.514253 -0.904443 8 1 0 -2.624292 1.125473 -0.403835 9 8 0 -0.584138 1.440015 -0.340653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.403191 0.000000 3 C 2.291952 1.458722 0.000000 4 C 1.341501 2.256820 2.291716 0.000000 5 H 1.067724 2.065119 3.262689 2.241629 0.000000 6 H 3.001943 2.085903 1.097612 3.001930 3.905574 7 H 2.994516 2.084498 1.097356 2.993517 3.899069 8 H 2.241696 3.318185 3.262706 1.068074 2.895797 9 O 2.257055 2.329427 1.458638 1.403120 3.318211 6 7 8 9 6 H 0.000000 7 H 1.866572 0.000000 8 H 3.901730 3.902024 0.000000 9 O 2.083875 2.084953 2.065225 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 -1.007303 0.669302 0.001186 2 8 0 0.305335 1.165198 -0.002828 3 6 0 1.185292 0.001788 0.002023 4 6 0 -1.005075 -0.672193 0.004585 5 1 0 -1.740702 1.445284 -0.002110 6 1 0 1.767722 0.000771 -0.928313 7 1 0 1.757745 0.003285 0.938231 8 1 0 -1.736339 -1.450491 -0.012401 9 8 0 0.308926 -1.164226 -0.002444 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6706261 8.3983933 4.3965379 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 117.1321682649 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\xlt15dioxole_pm62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000052 0.000354 -0.000016 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.879873483177E-01 A.U. after 11 cycles NFock= 10 Conv=0.56D-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 0.001495732 -0.004034467 0.001411809 2 8 0.000919899 -0.000800428 0.000123153 3 6 -0.000995922 -0.000199802 0.000126279 4 6 -0.001328216 0.004745129 0.000074476 5 1 -0.000091535 -0.000569693 -0.000074795 6 1 -0.000084244 -0.000186385 -0.000041093 7 1 0.000015608 -0.000007170 -0.000037153 8 1 -0.000177434 0.000083282 -0.000844126 9 8 0.000246112 0.000969534 -0.000738549 ------------------------------------------------------------------- Cartesian Forces: Max 0.004745129 RMS 0.001361152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005120589 RMS 0.000941122 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 5 6 7 8 9 DE= -4.82D-05 DEPred=-1.41D-04 R= 3.43D-01 Trust test= 3.43D-01 RLast= 1.15D-01 DXMaxT set to 1.20D+00 ITU= 0 1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00738 0.00923 0.02561 0.02642 0.07635 Eigenvalues --- 0.09667 0.11222 0.11608 0.12040 0.15973 Eigenvalues --- 0.22590 0.24352 0.28564 0.30809 0.31271 Eigenvalues --- 0.31539 0.31686 0.32031 0.38261 0.41676 Eigenvalues --- 0.65579 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-4.60876749D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.60504 0.39496 Iteration 1 RMS(Cart)= 0.00425410 RMS(Int)= 0.00007263 Iteration 2 RMS(Cart)= 0.00002697 RMS(Int)= 0.00006617 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006617 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65165 0.00006 0.00053 -0.00059 -0.00006 2.65158 R2 2.53507 0.00512 0.00496 0.00272 0.00763 2.54270 R3 2.01771 0.00052 0.00091 0.00038 0.00130 2.01900 R4 2.75658 0.00033 -0.00043 -0.00022 -0.00060 2.75598 R5 2.07419 -0.00014 0.00020 -0.00024 -0.00004 2.07415 R6 2.07370 0.00004 0.00015 0.00015 0.00030 2.07401 R7 2.75643 0.00048 -0.00027 0.00038 0.00015 2.75657 R8 2.01837 0.00036 0.00035 0.00033 0.00068 2.01905 R9 2.65151 0.00004 -0.00002 -0.00036 -0.00040 2.65112 A1 1.93035 -0.00027 -0.00050 0.00049 -0.00001 1.93034 A2 1.96677 -0.00001 -0.00128 0.00034 -0.00080 1.96597 A3 2.38606 0.00028 0.00154 -0.00087 0.00081 2.38687 A4 1.85713 -0.00056 -0.00068 -0.00132 -0.00202 1.85511 A5 1.89444 -0.00047 -0.00041 -0.00146 -0.00186 1.89257 A6 1.89277 -0.00045 0.00031 -0.00053 -0.00024 1.89253 A7 1.84950 0.00175 0.00211 0.00214 0.00429 1.85379 A8 2.03344 0.00006 -0.00046 -0.00041 -0.00087 2.03257 A9 1.89175 -0.00027 0.00000 0.00041 0.00041 1.89217 A10 1.89349 -0.00042 -0.00128 0.00012 -0.00118 1.89231 A11 2.38549 0.00036 0.00151 -0.00070 0.00103 2.38652 A12 1.93073 -0.00037 -0.00039 0.00004 -0.00028 1.93045 A13 1.96661 0.00003 -0.00126 0.00065 -0.00039 1.96622 A14 1.85700 -0.00054 -0.00055 -0.00132 -0.00191 1.85509 D1 -0.00268 -0.00001 0.00170 0.00067 0.00238 -0.00029 D2 -3.14136 -0.00023 -0.01176 0.01033 -0.00146 3.14036 D3 -3.11362 -0.00056 -0.02718 0.00144 -0.02569 -3.13931 D4 -0.00420 0.00011 0.00358 0.00086 0.00445 0.00024 D5 0.02406 -0.00026 -0.00897 -0.01155 -0.02052 0.00354 D6 3.13347 0.00040 0.02179 -0.01214 0.00962 -3.14009 D7 2.03682 0.00028 -0.00511 -0.00097 -0.00609 2.03074 D8 -2.02184 -0.00027 -0.00575 -0.00283 -0.00859 -2.03043 D9 0.00810 -0.00008 -0.00601 -0.00185 -0.00787 0.00023 D10 -0.01046 0.00013 0.00802 0.00233 0.01037 -0.00009 D11 -2.04100 -0.00008 0.00741 0.00272 0.01012 -2.03087 D12 2.01899 0.00031 0.00884 0.00288 0.01172 2.03071 D13 0.00926 -0.00016 -0.00731 -0.00203 -0.00935 -0.00009 D14 3.12693 0.00034 0.01549 -0.00249 0.01306 3.13999 Item Value Threshold Converged? Maximum Force 0.005121 0.000450 NO RMS Force 0.000941 0.000300 NO Maximum Displacement 0.012878 0.001800 NO RMS Displacement 0.004251 0.001200 NO Predicted change in Energy=-4.351886D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.345522 -0.614233 0.206425 2 8 0 0.048651 -0.697299 0.341447 3 6 0 0.572569 0.618171 -0.007817 4 6 0 -1.710269 0.619266 -0.188442 5 1 0 -1.836837 -1.533914 0.439441 6 1 0 1.056609 1.045835 0.879603 7 1 0 1.197484 0.516033 -0.904250 8 1 0 -2.623953 1.126993 -0.409677 9 8 0 -0.584018 1.441259 -0.343504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.403157 0.000000 3 C 2.289933 1.458402 0.000000 4 C 1.345541 2.260072 2.289973 0.000000 5 H 1.068409 2.065089 3.261402 2.246428 0.000000 6 H 2.996536 2.084252 1.097591 2.996380 3.901393 7 H 2.996328 2.084167 1.097517 2.996342 3.900627 8 H 2.246294 3.321903 3.261617 1.068433 2.901892 9 O 2.259947 2.332994 1.458717 1.402911 3.321778 6 7 8 9 6 H 0.000000 7 H 1.866190 0.000000 8 H 3.900688 3.901443 0.000000 9 O 2.084229 2.084281 2.065061 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 -1.005100 0.673622 0.000032 2 8 0 0.308751 1.166214 -0.000245 3 6 0 1.183226 -0.000932 0.000040 4 6 0 -1.006238 -0.671918 0.000083 5 1 0 -1.736392 1.452538 0.001067 6 1 0 1.761174 -0.001872 -0.933063 7 1 0 1.761058 -0.001422 0.933127 8 1 0 -1.739140 -1.449352 -0.001414 9 8 0 0.306496 -1.166779 0.000164 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6843967 8.3685422 4.3917621 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 117.1032313331 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\xlt15dioxole_pm62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000059 -0.000254 0.001194 Ang= -0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.880309214689E-01 A.U. after 11 cycles NFock= 10 Conv=0.44D-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 0.000127973 -0.000009683 -0.000036597 2 8 -0.000111151 -0.000063356 -0.000008824 3 6 0.000080675 0.000133676 -0.000000436 4 6 0.000020586 -0.000001494 0.000088102 5 1 -0.000083062 0.000081711 0.000002699 6 1 -0.000034306 -0.000026985 -0.000006170 7 1 -0.000023184 -0.000010712 -0.000016788 8 1 -0.000018736 -0.000108582 -0.000025795 9 8 0.000041205 0.000005424 0.000003811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133676 RMS 0.000060195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121581 RMS 0.000047301 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 5 6 7 8 9 10 DE= -4.36D-05 DEPred=-4.35D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.56D-02 DXNew= 2.0182D+00 1.3665D-01 Trust test= 1.00D+00 RLast= 4.56D-02 DXMaxT set to 1.20D+00 ITU= 1 0 1 1 -1 1 1 1 1 0 Eigenvalues --- 0.00735 0.00946 0.02555 0.02675 0.07603 Eigenvalues --- 0.09619 0.10834 0.11599 0.12037 0.15976 Eigenvalues --- 0.22611 0.24249 0.28204 0.30806 0.31396 Eigenvalues --- 0.31535 0.31681 0.32140 0.38230 0.41744 Eigenvalues --- 0.69006 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-1.97126148D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00334 -0.00308 -0.00025 Iteration 1 RMS(Cart)= 0.00050384 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65158 -0.00008 0.00000 -0.00024 -0.00024 2.65134 R2 2.54270 -0.00011 0.00002 -0.00009 -0.00007 2.54264 R3 2.01900 -0.00003 0.00000 -0.00001 -0.00001 2.01899 R4 2.75598 0.00009 0.00000 0.00030 0.00030 2.75628 R5 2.07415 -0.00003 0.00000 -0.00010 -0.00010 2.07404 R6 2.07401 0.00000 0.00000 0.00001 0.00001 2.07402 R7 2.75657 -0.00002 0.00000 -0.00002 -0.00002 2.75656 R8 2.01905 -0.00003 0.00000 -0.00002 -0.00001 2.01903 R9 2.65112 0.00003 0.00000 0.00008 0.00008 2.65120 A1 1.93034 0.00003 0.00000 0.00004 0.00004 1.93039 A2 1.96597 0.00010 0.00000 0.00083 0.00083 1.96680 A3 2.38687 -0.00012 0.00000 -0.00087 -0.00087 2.38600 A4 1.85511 -0.00001 -0.00001 -0.00002 -0.00003 1.85508 A5 1.89257 -0.00001 -0.00001 -0.00011 -0.00011 1.89246 A6 1.89253 0.00000 0.00000 -0.00012 -0.00012 1.89241 A7 1.85379 -0.00002 0.00001 -0.00001 0.00000 1.85379 A8 2.03257 0.00003 0.00000 0.00023 0.00023 2.03280 A9 1.89217 0.00001 0.00000 0.00005 0.00005 1.89221 A10 1.89231 -0.00001 0.00000 -0.00006 -0.00006 1.89225 A11 2.38652 -0.00011 0.00000 -0.00082 -0.00082 2.38570 A12 1.93045 0.00004 0.00000 0.00010 0.00010 1.93054 A13 1.96622 0.00008 0.00000 0.00072 0.00072 1.96694 A14 1.85509 -0.00003 -0.00001 -0.00011 -0.00011 1.85498 D1 -0.00029 0.00001 0.00001 0.00023 0.00024 -0.00005 D2 3.14036 0.00001 0.00000 0.00074 0.00074 3.14110 D3 -3.13931 -0.00003 -0.00007 -0.00168 -0.00175 -3.14106 D4 0.00024 -0.00001 0.00001 -0.00017 -0.00016 0.00008 D5 0.00354 -0.00003 -0.00006 -0.00236 -0.00242 0.00112 D6 -3.14009 -0.00001 0.00002 -0.00085 -0.00084 -3.14093 D7 2.03074 -0.00001 -0.00002 -0.00021 -0.00022 2.03051 D8 -2.03043 0.00002 -0.00002 -0.00007 -0.00009 -2.03052 D9 0.00023 0.00000 -0.00002 -0.00020 -0.00022 0.00001 D10 -0.00009 0.00000 0.00003 0.00010 0.00013 0.00004 D11 -2.03087 0.00002 0.00003 0.00021 0.00024 -2.03063 D12 2.03071 -0.00002 0.00003 -0.00007 -0.00003 2.03068 D13 -0.00009 0.00000 -0.00003 0.00004 0.00001 -0.00007 D14 3.13999 0.00002 0.00003 0.00116 0.00119 3.14118 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.001726 0.001800 YES RMS Displacement 0.000504 0.001200 YES Predicted change in Energy=-2.924348D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4032 -DE/DX = -0.0001 ! ! R2 R(1,4) 1.3455 -DE/DX = -0.0001 ! ! R3 R(1,5) 1.0684 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4584 -DE/DX = 0.0001 ! ! R5 R(3,6) 1.0976 -DE/DX = 0.0 ! ! R6 R(3,7) 1.0975 -DE/DX = 0.0 ! ! R7 R(3,9) 1.4587 -DE/DX = 0.0 ! ! R8 R(4,8) 1.0684 -DE/DX = 0.0 ! ! R9 R(4,9) 1.4029 -DE/DX = 0.0 ! ! A1 A(2,1,4) 110.6006 -DE/DX = 0.0 ! ! A2 A(2,1,5) 112.6417 -DE/DX = 0.0001 ! ! A3 A(4,1,5) 136.7577 -DE/DX = -0.0001 ! ! A4 A(1,2,3) 106.29 -DE/DX = 0.0 ! ! A5 A(2,3,6) 108.4364 -DE/DX = 0.0 ! ! A6 A(2,3,7) 108.4341 -DE/DX = 0.0 ! ! A7 A(2,3,9) 106.2143 -DE/DX = 0.0 ! ! A8 A(6,3,7) 116.4579 -DE/DX = 0.0 ! ! A9 A(6,3,9) 108.4131 -DE/DX = 0.0 ! ! A10 A(7,3,9) 108.4216 -DE/DX = 0.0 ! ! A11 A(1,4,8) 136.7373 -DE/DX = -0.0001 ! ! A12 A(1,4,9) 110.6064 -DE/DX = 0.0 ! ! A13 A(8,4,9) 112.6562 -DE/DX = 0.0001 ! ! A14 A(3,9,4) 106.2887 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -0.0168 -DE/DX = 0.0 ! ! D2 D(5,1,2,3) 179.9296 -DE/DX = 0.0 ! ! D3 D(2,1,4,8) -179.8693 -DE/DX = 0.0 ! ! D4 D(2,1,4,9) 0.0139 -DE/DX = 0.0 ! ! D5 D(5,1,4,8) 0.2029 -DE/DX = 0.0 ! ! D6 D(5,1,4,9) -179.9139 -DE/DX = 0.0 ! ! D7 D(1,2,3,6) 116.3526 -DE/DX = 0.0 ! ! D8 D(1,2,3,7) -116.335 -DE/DX = 0.0 ! ! D9 D(1,2,3,9) 0.0132 -DE/DX = 0.0 ! ! D10 D(2,3,9,4) -0.0054 -DE/DX = 0.0 ! ! D11 D(6,3,9,4) -116.3604 -DE/DX = 0.0 ! ! D12 D(7,3,9,4) 116.3512 -DE/DX = 0.0 ! ! D13 D(1,4,9,3) -0.0049 -DE/DX = 0.0 ! ! D14 D(8,4,9,3) 179.9083 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.345522 -0.614233 0.206425 2 8 0 0.048651 -0.697299 0.341447 3 6 0 0.572569 0.618171 -0.007817 4 6 0 -1.710269 0.619266 -0.188442 5 1 0 -1.836837 -1.533914 0.439441 6 1 0 1.056609 1.045835 0.879603 7 1 0 1.197484 0.516033 -0.904250 8 1 0 -2.623953 1.126993 -0.409677 9 8 0 -0.584018 1.441259 -0.343504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.403157 0.000000 3 C 2.289933 1.458402 0.000000 4 C 1.345541 2.260072 2.289973 0.000000 5 H 1.068409 2.065089 3.261402 2.246428 0.000000 6 H 2.996536 2.084252 1.097591 2.996380 3.901393 7 H 2.996328 2.084167 1.097517 2.996342 3.900627 8 H 2.246294 3.321903 3.261617 1.068433 2.901892 9 O 2.259947 2.332994 1.458717 1.402911 3.321778 6 7 8 9 6 H 0.000000 7 H 1.866190 0.000000 8 H 3.900688 3.901443 0.000000 9 O 2.084229 2.084281 2.065061 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 -1.005100 0.673622 0.000032 2 8 0 0.308751 1.166214 -0.000245 3 6 0 1.183226 -0.000932 0.000040 4 6 0 -1.006238 -0.671918 0.000083 5 1 0 -1.736392 1.452538 0.001067 6 1 0 1.761174 -0.001872 -0.933063 7 1 0 1.761058 -0.001422 0.933127 8 1 0 -1.739140 -1.449352 -0.001414 9 8 0 0.306496 -1.166779 0.000164 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6843967 8.3685422 4.3917621 ********************************************************************** 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 -- -1.18422 -1.07428 -0.98203 -0.88861 -0.81690 Alpha occ. eigenvalues -- -0.66273 -0.63575 -0.58500 -0.58045 -0.51006 Alpha occ. eigenvalues -- -0.49662 -0.47083 -0.46538 -0.32464 Alpha virt. eigenvalues -- 0.02393 0.04733 0.06923 0.09752 0.14995 Alpha virt. eigenvalues -- 0.16271 0.17402 0.18071 0.19874 0.20037 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18422 -1.07428 -0.98203 -0.88861 -0.81690 1 1 C 1S 0.30222 0.15617 0.46788 0.20731 0.35749 2 1PX 0.18252 0.14623 -0.06699 -0.16027 -0.01264 3 1PY -0.07691 0.11862 -0.13116 -0.21929 0.26201 4 1PZ -0.00001 -0.00001 0.00003 0.00006 0.00014 5 2 O 1S 0.48034 0.62733 -0.15145 -0.36178 -0.13919 6 1PX -0.07060 -0.06780 -0.26721 0.15996 -0.40030 7 1PY -0.21668 -0.09025 0.05809 -0.17386 0.06522 8 1PZ 0.00007 0.00006 0.00001 0.00004 0.00010 9 3 C 1S 0.32609 0.00033 -0.42062 0.48781 -0.00003 10 1PX -0.19679 0.00013 -0.02630 0.12660 -0.00032 11 1PY 0.00023 0.24429 0.00010 -0.00027 -0.29842 12 1PZ -0.00001 -0.00003 0.00000 0.00002 0.00011 13 4 C 1S 0.30235 -0.15650 0.46772 0.20728 -0.35750 14 1PX 0.18275 -0.14610 -0.06695 -0.15990 0.01330 15 1PY 0.07651 0.11889 0.13141 0.21961 0.26199 16 1PZ -0.00002 0.00001 -0.00007 -0.00004 0.00019 17 5 H 1S 0.06460 0.06344 0.19130 0.07317 0.27379 18 6 H 1S 0.09982 0.00009 -0.19046 0.25350 -0.00001 19 7 H 1S 0.09983 0.00011 -0.19047 0.25354 0.00002 20 8 H 1S 0.06464 -0.06355 0.19125 0.07318 -0.27384 21 9 O 1S 0.48043 -0.62721 -0.15205 -0.36153 0.13939 22 1PX -0.07039 0.06802 -0.26720 0.16033 0.40037 23 1PY 0.21678 -0.09020 -0.05760 0.17360 0.06459 24 1PZ -0.00003 0.00002 -0.00002 -0.00002 0.00009 6 7 8 9 10 O O O O O Eigenvalues -- -0.66273 -0.63575 -0.58500 -0.58045 -0.51006 1 1 C 1S -0.10208 0.00008 0.01713 0.19203 -0.04030 2 1PX 0.26766 -0.00022 -0.32779 -0.33078 -0.09623 3 1PY -0.29060 0.00017 -0.22220 0.13449 0.42766 4 1PZ -0.00009 0.21987 0.00016 0.00033 0.00025 5 2 O 1S -0.18821 -0.00007 0.17699 -0.08044 -0.14041 6 1PX -0.04354 0.00032 0.44657 0.36589 -0.00777 7 1PY -0.33238 0.00007 0.02669 -0.12167 -0.33964 8 1PZ 0.00004 0.40566 0.00006 -0.00028 0.00065 9 3 C 1S -0.12199 0.00005 -0.15387 0.00013 0.07266 10 1PX -0.32953 0.00014 -0.33003 0.00052 -0.40834 11 1PY 0.00028 0.00050 0.00069 0.37334 0.00068 12 1PZ 0.00007 0.59806 0.00014 -0.00094 0.00011 13 4 C 1S -0.10197 -0.00003 0.01678 -0.19201 -0.04046 14 1PX 0.26815 0.00034 -0.32696 0.33152 -0.09782 15 1PY 0.29007 -0.00005 0.22296 0.13343 -0.42765 16 1PZ 0.00027 0.21991 0.00005 0.00038 -0.00053 17 5 H 1S -0.30211 0.00034 0.04891 0.33241 0.26263 18 6 H 1S -0.18094 -0.32898 -0.20737 0.00060 -0.12923 19 7 H 1S -0.18086 0.32915 -0.20720 -0.00042 -0.12906 20 8 H 1S -0.30202 -0.00032 0.04849 -0.33243 0.26306 21 9 O 1S -0.18824 0.00005 0.17744 0.07993 -0.13965 22 1PX -0.04295 -0.00056 0.44608 -0.36676 -0.00653 23 1PY 0.33252 -0.00013 -0.02793 -0.12083 0.33750 24 1PZ 0.00014 0.40558 0.00017 -0.00028 -0.00065 11 12 13 14 15 O O O O V Eigenvalues -- -0.49662 -0.47083 -0.46538 -0.32464 0.02393 1 1 C 1S -0.07722 -0.00024 -0.00004 0.00021 0.00012 2 1PX -0.19921 0.00051 0.00016 -0.00018 -0.00051 3 1PY 0.03617 -0.00007 -0.00046 0.00008 0.00024 4 1PZ 0.00037 0.47567 0.20568 -0.47328 -0.67751 5 2 O 1S 0.19776 -0.00010 0.00013 -0.00006 0.00002 6 1PX 0.13609 -0.00035 0.00012 0.00016 -0.00017 7 1PY 0.59937 -0.00041 0.00061 0.00021 0.00003 8 1PZ -0.00018 0.29494 0.67971 0.48940 0.20218 9 3 C 1S 0.00008 0.00003 -0.00012 -0.00001 0.00023 10 1PX -0.00100 -0.00005 0.00033 0.00003 -0.00035 11 1PY -0.23896 -0.00020 -0.00005 0.00015 -0.00011 12 1PZ -0.00030 -0.41918 -0.00303 -0.13235 0.00001 13 4 C 1S 0.07705 0.00032 -0.00003 -0.00026 0.00035 14 1PX 0.19870 -0.00055 0.00024 0.00022 -0.00044 15 1PY 0.03435 -0.00039 0.00052 0.00020 -0.00040 16 1PZ 0.00050 0.47861 -0.19885 -0.47308 0.67761 17 5 H 1S 0.08425 -0.00015 -0.00024 -0.00009 -0.00027 18 6 H 1S -0.00002 0.30748 0.00235 0.16680 -0.00001 19 7 H 1S -0.00050 -0.30750 -0.00220 -0.16681 -0.00001 20 8 H 1S -0.08325 0.00027 -0.00027 0.00010 -0.00046 21 9 O 1S -0.19812 0.00003 0.00006 0.00005 -0.00005 22 1PX -0.13473 0.00032 0.00001 -0.00010 -0.00012 23 1PY 0.60086 -0.00032 -0.00015 0.00015 -0.00014 24 1PZ 0.00029 0.30473 -0.67537 0.48942 -0.20235 16 17 18 19 20 V V V V V Eigenvalues -- 0.04733 0.06923 0.09752 0.14995 0.16271 1 1 C 1S 0.10335 -0.14878 0.12557 -0.32249 -0.43202 2 1PX 0.28723 -0.30255 0.35483 -0.33609 0.20860 3 1PY 0.16541 -0.09371 0.10601 -0.05461 0.44992 4 1PZ -0.00003 -0.00004 -0.00046 0.00002 -0.00016 5 2 O 1S -0.19791 0.16556 -0.02443 0.03003 -0.02511 6 1PX -0.02089 -0.15213 0.40094 -0.41732 0.08907 7 1PY 0.31866 -0.41102 -0.14870 0.00810 -0.07907 8 1PZ -0.00013 0.00014 0.00008 0.00003 0.00002 9 3 C 1S -0.00028 -0.31395 -0.27195 0.00016 -0.00005 10 1PX 0.00126 0.45076 0.45242 0.00032 -0.00012 11 1PY 0.66784 -0.00052 -0.00100 0.43606 -0.12379 12 1PZ -0.00016 0.00003 0.00001 -0.00010 0.00004 13 4 C 1S -0.10329 -0.14860 0.12582 0.32264 0.43195 14 1PX -0.28647 -0.30188 0.35509 0.33610 -0.20786 15 1PY 0.16576 0.09409 -0.10696 -0.05528 0.45036 16 1PZ 0.00030 0.00007 0.00047 -0.00012 -0.00025 17 5 H 1S -0.12330 0.00911 0.13987 0.09872 0.21198 18 6 H 1S -0.00008 0.08656 -0.06810 -0.00005 0.00004 19 7 H 1S -0.00003 0.08655 -0.06803 -0.00004 0.00002 20 8 H 1S 0.12361 0.00902 0.13966 -0.09878 -0.21195 21 9 O 1S 0.19796 0.16537 -0.02487 -0.03020 0.02516 22 1PX 0.02199 -0.15119 0.40120 0.41739 -0.08922 23 1PY 0.31927 0.41096 0.14735 0.00713 -0.07891 24 1PZ -0.00011 -0.00007 -0.00011 0.00003 0.00004 21 22 23 24 V V V V Eigenvalues -- 0.17402 0.18071 0.19874 0.20037 1 1 C 1S -0.00079 0.00000 0.05731 -0.31130 2 1PX 0.06048 -0.00004 -0.29918 0.16717 3 1PY 0.00440 -0.00004 0.40380 -0.30677 4 1PZ -0.00006 0.00879 0.00021 -0.00051 5 2 O 1S -0.03117 0.00004 0.02831 -0.00206 6 1PX 0.07015 -0.00009 -0.00185 -0.08984 7 1PY 0.00995 -0.00002 -0.06855 0.05242 8 1PZ -0.00011 -0.07781 -0.00001 0.00008 9 3 C 1S -0.50702 0.00071 0.00068 0.07313 10 1PX -0.38886 0.00052 -0.00035 -0.03501 11 1PY 0.00049 0.00017 -0.05738 0.00055 12 1PZ 0.00092 0.67014 0.00006 -0.00002 13 4 C 1S -0.00080 0.00000 -0.06276 -0.31023 14 1PX 0.06054 -0.00009 0.30287 0.16251 15 1PY -0.00450 -0.00003 0.40858 0.29925 16 1PZ 0.00009 0.00879 0.00041 0.00063 17 5 H 1S 0.04314 -0.00001 -0.47868 0.52357 18 6 H 1S 0.53394 0.51823 -0.00023 -0.02595 19 7 H 1S 0.53249 -0.51972 -0.00030 -0.02593 20 8 H 1S 0.04322 -0.00007 0.48783 0.51504 21 9 O 1S -0.03115 0.00005 -0.02836 -0.00156 22 1PX 0.07017 -0.00007 0.00015 -0.08994 23 1PY -0.01005 0.00002 -0.06954 -0.05107 24 1PZ -0.00011 -0.07773 -0.00005 -0.00008 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12117 2 1PX -0.13657 0.84496 3 1PY 0.02756 -0.10772 0.98006 4 1PZ -0.00019 0.00002 0.00009 1.08180 5 2 O 1S 0.08940 0.28326 0.10371 -0.00002 1.85903 6 1PX -0.38946 -0.66181 -0.28658 0.00010 0.09534 7 1PY -0.17340 -0.34755 0.00855 -0.00005 0.25522 8 1PZ 0.00009 0.00030 0.00000 0.27533 -0.00010 9 3 C 1S 0.01965 0.04060 0.04776 0.00004 0.05920 10 1PX -0.00202 0.00976 -0.02949 -0.00011 -0.15104 11 1PY 0.04326 -0.07307 -0.01512 -0.00015 0.23535 12 1PZ -0.00001 0.00001 0.00000 -0.01177 -0.00006 13 4 C 1S 0.34089 -0.01694 -0.51345 0.00041 0.01902 14 1PX -0.01605 0.16210 0.04123 -0.00033 -0.03941 15 1PY 0.51354 -0.04246 -0.57213 -0.00035 0.03298 16 1PZ -0.00027 0.00027 -0.00024 0.91802 0.00007 17 5 H 1S 0.62081 -0.51169 0.54031 0.00056 -0.00832 18 6 H 1S 0.02759 0.04470 0.01025 -0.00915 0.00114 19 7 H 1S 0.02756 0.04467 0.01024 0.00910 0.00116 20 8 H 1S -0.03995 -0.02816 0.03276 -0.00022 0.02524 21 9 O 1S 0.01903 -0.03949 -0.03294 -0.00005 0.02512 22 1PX -0.01408 -0.04937 -0.05072 0.00007 0.05281 23 1PY -0.06813 -0.02491 0.03686 -0.00006 -0.00379 24 1PZ 0.00008 -0.00010 0.00009 -0.27282 -0.00002 6 7 8 9 10 6 1PX 1.24117 7 1PY 0.03611 1.38708 8 1PZ 0.00008 0.00020 1.90613 9 3 C 1S 0.20696 -0.33628 0.00003 1.13011 10 1PX -0.17703 0.51563 -0.00006 0.13991 0.87940 11 1PY 0.41436 -0.46093 0.00022 -0.00015 -0.00024 12 1PZ -0.00010 0.00015 0.10429 0.00000 -0.00002 13 4 C 1S -0.01394 0.06810 -0.00013 0.01966 -0.00211 14 1PX -0.04918 0.02499 0.00010 0.04050 0.00998 15 1PY 0.05087 0.03674 0.00014 -0.04783 0.02942 16 1PZ -0.00007 -0.00009 -0.27263 -0.00003 0.00008 17 5 H 1S 0.01635 0.03820 -0.00005 0.04953 -0.06459 18 6 H 1S 0.00140 0.04304 0.08076 0.56181 0.39647 19 7 H 1S 0.00139 0.04299 -0.08077 0.56185 0.39639 20 8 H 1S -0.06048 -0.04972 0.00013 0.04953 -0.06478 21 9 O 1S 0.05282 0.00375 0.00003 0.05911 -0.15141 22 1PX -0.02854 -0.03179 0.00003 0.20746 -0.17880 23 1PY 0.03221 0.16160 0.00001 0.33572 -0.51608 24 1PZ 0.00000 0.00000 0.06973 0.00000 0.00001 11 12 13 14 15 11 1PY 0.69044 12 1PZ 0.00008 1.10184 13 4 C 1S -0.04324 0.00000 1.12112 14 1PX 0.07298 -0.00002 -0.13662 0.84548 15 1PY -0.01523 0.00001 -0.02732 0.10791 0.97969 16 1PZ -0.00016 -0.01179 0.00023 -0.00001 0.00003 17 5 H 1S 0.07581 -0.00003 -0.03995 -0.02816 -0.03275 18 6 H 1S -0.00059 -0.69556 0.02757 0.04464 -0.01032 19 7 H 1S -0.00033 0.69558 0.02758 0.04463 -0.01033 20 8 H 1S -0.07576 0.00002 0.62077 -0.51276 -0.53931 21 9 O 1S -0.23494 0.00004 0.08947 0.28315 -0.10424 22 1PX -0.41477 0.00006 -0.38927 -0.66062 0.28784 23 1PY -0.45940 0.00008 0.17415 0.34874 0.00750 24 1PZ 0.00010 0.10418 0.00001 -0.00016 -0.00008 16 17 18 19 20 16 1PZ 1.08154 17 5 H 1S 0.00016 0.81069 18 6 H 1S -0.00910 -0.00166 0.86709 19 7 H 1S 0.00914 -0.00164 -0.05557 0.86711 20 8 H 1S -0.00077 0.02459 -0.00164 -0.00166 0.81069 21 9 O 1S -0.00002 0.02523 0.00113 0.00113 -0.00831 22 1PX -0.00004 -0.06038 0.00134 0.00134 0.01630 23 1PY -0.00011 0.04984 -0.04299 -0.04303 -0.03822 24 1PZ 0.27559 -0.00008 0.08067 -0.08068 0.00002 21 22 23 24 21 9 O 1S 1.85905 22 1PX 0.09506 1.24103 23 1PY -0.25532 -0.03580 1.38730 24 1PZ 0.00004 -0.00001 0.00009 1.90602 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12117 2 1PX 0.00000 0.84496 3 1PY 0.00000 0.00000 0.98006 4 1PZ 0.00000 0.00000 0.00000 1.08180 5 2 O 1S 0.00000 0.00000 0.00000 0.00000 1.85903 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.24117 7 1PY 0.00000 1.38708 8 1PZ 0.00000 0.00000 1.90613 9 3 C 1S 0.00000 0.00000 0.00000 1.13011 10 1PX 0.00000 0.00000 0.00000 0.00000 0.87940 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.69044 12 1PZ 0.00000 1.10184 13 4 C 1S 0.00000 0.00000 1.12112 14 1PX 0.00000 0.00000 0.00000 0.84548 15 1PY 0.00000 0.00000 0.00000 0.00000 0.97969 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.08154 17 5 H 1S 0.00000 0.81069 18 6 H 1S 0.00000 0.00000 0.86709 19 7 H 1S 0.00000 0.00000 0.00000 0.86711 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.81069 21 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 21 9 O 1S 1.85905 22 1PX 0.00000 1.24103 23 1PY 0.00000 0.00000 1.38730 24 1PZ 0.00000 0.00000 0.00000 1.90602 Gross orbital populations: 1 1 1 C 1S 1.12117 2 1PX 0.84496 3 1PY 0.98006 4 1PZ 1.08180 5 2 O 1S 1.85903 6 1PX 1.24117 7 1PY 1.38708 8 1PZ 1.90613 9 3 C 1S 1.13011 10 1PX 0.87940 11 1PY 0.69044 12 1PZ 1.10184 13 4 C 1S 1.12112 14 1PX 0.84548 15 1PY 0.97969 16 1PZ 1.08154 17 5 H 1S 0.81069 18 6 H 1S 0.86709 19 7 H 1S 0.86711 20 8 H 1S 0.81069 21 9 O 1S 1.85905 22 1PX 1.24103 23 1PY 1.38730 24 1PZ 1.90602 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.027992 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.393416 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.801782 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.027826 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.810692 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867093 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 H 0.867108 0.000000 0.000000 8 H 0.000000 0.810691 0.000000 9 O 0.000000 0.000000 6.393399 Mulliken charges: 1 1 C -0.027992 2 O -0.393416 3 C 0.198218 4 C -0.027826 5 H 0.189308 6 H 0.132907 7 H 0.132892 8 H 0.189309 9 O -0.393399 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.161316 2 O -0.393416 3 C 0.464017 4 C 0.161483 9 O -0.393399 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3972 Y= -0.0001 Z= -0.0003 Tot= 0.3972 N-N= 1.171032313331D+02 E-N=-1.997895353134D+02 KE=-1.523802204318D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.184217 -0.968042 2 O -1.074279 -0.819373 3 O -0.982034 -0.883897 4 O -0.888610 -0.756503 5 O -0.816903 -0.678354 6 O -0.662729 -0.555754 7 O -0.635753 -0.525202 8 O -0.584999 -0.417052 9 O -0.580449 -0.466630 10 O -0.510056 -0.395783 11 O -0.496618 -0.284974 12 O -0.470826 -0.400958 13 O -0.465376 -0.252198 14 O -0.324635 -0.214291 15 V 0.023934 -0.208810 16 V 0.047333 -0.141130 17 V 0.069229 -0.101615 18 V 0.097519 -0.085604 19 V 0.149946 -0.060874 20 V 0.162710 -0.154504 21 V 0.174021 -0.233449 22 V 0.180707 -0.205833 23 V 0.198744 -0.178570 24 V 0.200365 -0.206291 Total kinetic energy from orbitals=-1.523802204318D+01 1|1| IMPERIAL COLLEGE-CHWS-266|FOpt|RPM6|ZDO|C3H4O2|XLT15|06-Feb-2018| 0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine po p=full gfprint||Title Card Required||0,1|C,-1.3455221152,-0.6142333896 ,0.2064246467|O,0.0486512295,-0.6972993389,0.3414465297|C,0.5725689655 ,0.6181705705,-0.0078171307|C,-1.7102690258,0.6192657036,-0.1884420767 |H,-1.8368365078,-1.5339137895,0.439440999|H,1.0566087637,1.0458347914 ,0.879603153|H,1.1974842147,0.5160331533,-0.9042497048|H,-2.6239530035 ,1.1269928052,-0.4096770489|O,-0.5840180811,1.441258964,-0.3435043675| |Version=EM64W-G09RevD.01|State=1-A|HF=-0.0880309|RMSD=4.382e-009|RMSF =6.019e-005|Dipole=-0.1500091,-0.0437649,0.0012482|PG=C01 [X(C3H4O2)]| |@ When cryptography is outlawed, bayl bhgynjf jvyy unir cevinpl. Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 11:03:29 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\xlt15dioxole_pm62.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.3455221152,-0.6142333896,0.2064246467 O,0,0.0486512295,-0.6972993389,0.3414465297 C,0,0.5725689655,0.6181705705,-0.0078171307 C,0,-1.7102690258,0.6192657036,-0.1884420767 H,0,-1.8368365078,-1.5339137895,0.439440999 H,0,1.0566087637,1.0458347914,0.879603153 H,0,1.1974842147,0.5160331533,-0.9042497048 H,0,-2.6239530035,1.1269928052,-0.4096770489 O,0,-0.5840180811,1.441258964,-0.3435043675 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4032 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3455 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0684 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4584 calculate D2E/DX2 analytically ! ! R5 R(3,6) 1.0976 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.0975 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.4587 calculate D2E/DX2 analytically ! ! R8 R(4,8) 1.0684 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.4029 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 110.6006 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 112.6417 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 136.7577 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 106.29 calculate D2E/DX2 analytically ! ! A5 A(2,3,6) 108.4364 calculate D2E/DX2 analytically ! ! A6 A(2,3,7) 108.4341 calculate D2E/DX2 analytically ! ! A7 A(2,3,9) 106.2143 calculate D2E/DX2 analytically ! ! A8 A(6,3,7) 116.4579 calculate D2E/DX2 analytically ! ! A9 A(6,3,9) 108.4131 calculate D2E/DX2 analytically ! ! A10 A(7,3,9) 108.4216 calculate D2E/DX2 analytically ! ! A11 A(1,4,8) 136.7373 calculate D2E/DX2 analytically ! ! A12 A(1,4,9) 110.6064 calculate D2E/DX2 analytically ! ! A13 A(8,4,9) 112.6562 calculate D2E/DX2 analytically ! ! A14 A(3,9,4) 106.2887 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -0.0168 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,3) 179.9296 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,8) -179.8693 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,9) 0.0139 calculate D2E/DX2 analytically ! ! D5 D(5,1,4,8) 0.2029 calculate D2E/DX2 analytically ! ! D6 D(5,1,4,9) -179.9139 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,6) 116.3526 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,7) -116.335 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,9) 0.0132 calculate D2E/DX2 analytically ! ! D10 D(2,3,9,4) -0.0054 calculate D2E/DX2 analytically ! ! D11 D(6,3,9,4) -116.3604 calculate D2E/DX2 analytically ! ! D12 D(7,3,9,4) 116.3512 calculate D2E/DX2 analytically ! ! D13 D(1,4,9,3) -0.0049 calculate D2E/DX2 analytically ! ! D14 D(8,4,9,3) 179.9083 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.345522 -0.614233 0.206425 2 8 0 0.048651 -0.697299 0.341447 3 6 0 0.572569 0.618171 -0.007817 4 6 0 -1.710269 0.619266 -0.188442 5 1 0 -1.836837 -1.533914 0.439441 6 1 0 1.056609 1.045835 0.879603 7 1 0 1.197484 0.516033 -0.904250 8 1 0 -2.623953 1.126993 -0.409677 9 8 0 -0.584018 1.441259 -0.343504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.403157 0.000000 3 C 2.289933 1.458402 0.000000 4 C 1.345541 2.260072 2.289973 0.000000 5 H 1.068409 2.065089 3.261402 2.246428 0.000000 6 H 2.996536 2.084252 1.097591 2.996380 3.901393 7 H 2.996328 2.084167 1.097517 2.996342 3.900627 8 H 2.246294 3.321903 3.261617 1.068433 2.901892 9 O 2.259947 2.332994 1.458717 1.402911 3.321778 6 7 8 9 6 H 0.000000 7 H 1.866190 0.000000 8 H 3.900688 3.901443 0.000000 9 O 2.084229 2.084281 2.065061 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 -1.005100 0.673622 0.000032 2 8 0 0.308751 1.166214 -0.000245 3 6 0 1.183226 -0.000932 0.000040 4 6 0 -1.006238 -0.671918 0.000083 5 1 0 -1.736392 1.452538 0.001067 6 1 0 1.761174 -0.001872 -0.933063 7 1 0 1.761058 -0.001422 0.933127 8 1 0 -1.739140 -1.449352 -0.001414 9 8 0 0.306496 -1.166779 0.000164 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6843967 8.3685422 4.3917621 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.899363420707 1.272961163016 0.000059871262 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom O2 Shell 2 SP 6 bf 5 - 8 0.583454500918 2.203824508464 -0.000462129274 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 2.235972738782 -0.001761472648 0.000075286296 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.901514960434 -1.269741542005 0.000157104876 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -3.281304539834 2.744898682822 0.002016044330 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 3.328136311532 -0.003537663602 -1.763233743746 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 3.327917462074 -0.002686930068 1.763354953867 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -3.286498384885 -2.738878183683 -0.002672679607 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O9 Shell 9 SP 6 bf 21 - 24 0.579193374740 -2.204892607920 0.000309860593 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 117.1032313331 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: "\\icnas3.cc.ic.ac.uk\xlt15\Desktop\EX 2\xlt15dioxole_pm62.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888082. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.880309214693E-01 A.U. after 2 cycles NFock= 1 Conv=0.44D-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=4.06D-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=5.30D-04 NDo= 30 LinEq1: Iter= 5 NonCon= 30 RMS=1.44D-05 Max=6.83D-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= 2 RMS=1.12D-08 Max=5.45D-08 NDo= 30 LinEq1: Iter= 9 NonCon= 0 RMS=1.33D-09 Max=5.88D-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 -- -1.18422 -1.07428 -0.98203 -0.88861 -0.81690 Alpha occ. eigenvalues -- -0.66273 -0.63575 -0.58500 -0.58045 -0.51006 Alpha occ. eigenvalues -- -0.49662 -0.47083 -0.46538 -0.32464 Alpha virt. eigenvalues -- 0.02393 0.04733 0.06923 0.09752 0.14995 Alpha virt. eigenvalues -- 0.16271 0.17402 0.18071 0.19874 0.20037 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18422 -1.07428 -0.98203 -0.88861 -0.81690 1 1 C 1S 0.30222 0.15617 0.46788 0.20731 0.35749 2 1PX 0.18252 0.14623 -0.06699 -0.16027 -0.01264 3 1PY -0.07691 0.11862 -0.13116 -0.21929 0.26201 4 1PZ -0.00001 -0.00001 0.00003 0.00006 0.00014 5 2 O 1S 0.48034 0.62733 -0.15145 -0.36178 -0.13919 6 1PX -0.07060 -0.06780 -0.26721 0.15996 -0.40030 7 1PY -0.21668 -0.09025 0.05809 -0.17386 0.06522 8 1PZ 0.00007 0.00006 0.00001 0.00004 0.00010 9 3 C 1S 0.32609 0.00033 -0.42062 0.48781 -0.00003 10 1PX -0.19679 0.00013 -0.02630 0.12660 -0.00032 11 1PY 0.00023 0.24429 0.00010 -0.00027 -0.29842 12 1PZ -0.00001 -0.00003 0.00000 0.00002 0.00011 13 4 C 1S 0.30235 -0.15650 0.46772 0.20728 -0.35750 14 1PX 0.18275 -0.14610 -0.06695 -0.15990 0.01330 15 1PY 0.07651 0.11889 0.13141 0.21961 0.26199 16 1PZ -0.00002 0.00001 -0.00007 -0.00004 0.00019 17 5 H 1S 0.06460 0.06344 0.19130 0.07317 0.27379 18 6 H 1S 0.09982 0.00009 -0.19046 0.25350 -0.00001 19 7 H 1S 0.09983 0.00011 -0.19047 0.25354 0.00002 20 8 H 1S 0.06464 -0.06355 0.19125 0.07318 -0.27384 21 9 O 1S 0.48043 -0.62721 -0.15205 -0.36153 0.13939 22 1PX -0.07039 0.06802 -0.26720 0.16033 0.40037 23 1PY 0.21678 -0.09020 -0.05760 0.17360 0.06459 24 1PZ -0.00003 0.00002 -0.00002 -0.00002 0.00009 6 7 8 9 10 O O O O O Eigenvalues -- -0.66273 -0.63575 -0.58500 -0.58045 -0.51006 1 1 C 1S -0.10208 0.00008 0.01713 0.19203 -0.04030 2 1PX 0.26766 -0.00022 -0.32779 -0.33078 -0.09623 3 1PY -0.29060 0.00017 -0.22220 0.13449 0.42766 4 1PZ -0.00009 0.21987 0.00016 0.00033 0.00025 5 2 O 1S -0.18821 -0.00007 0.17699 -0.08044 -0.14041 6 1PX -0.04354 0.00032 0.44657 0.36589 -0.00777 7 1PY -0.33238 0.00007 0.02669 -0.12167 -0.33964 8 1PZ 0.00004 0.40566 0.00006 -0.00028 0.00065 9 3 C 1S -0.12199 0.00005 -0.15387 0.00013 0.07266 10 1PX -0.32953 0.00014 -0.33003 0.00052 -0.40834 11 1PY 0.00028 0.00050 0.00069 0.37334 0.00068 12 1PZ 0.00007 0.59806 0.00014 -0.00094 0.00011 13 4 C 1S -0.10197 -0.00003 0.01678 -0.19201 -0.04046 14 1PX 0.26815 0.00034 -0.32696 0.33152 -0.09782 15 1PY 0.29007 -0.00005 0.22296 0.13343 -0.42765 16 1PZ 0.00027 0.21991 0.00005 0.00038 -0.00053 17 5 H 1S -0.30211 0.00034 0.04891 0.33241 0.26263 18 6 H 1S -0.18094 -0.32898 -0.20737 0.00060 -0.12923 19 7 H 1S -0.18086 0.32915 -0.20720 -0.00042 -0.12906 20 8 H 1S -0.30202 -0.00032 0.04849 -0.33243 0.26306 21 9 O 1S -0.18824 0.00005 0.17744 0.07993 -0.13965 22 1PX -0.04295 -0.00056 0.44608 -0.36676 -0.00653 23 1PY 0.33252 -0.00013 -0.02793 -0.12083 0.33750 24 1PZ 0.00014 0.40558 0.00017 -0.00028 -0.00065 11 12 13 14 15 O O O O V Eigenvalues -- -0.49662 -0.47083 -0.46538 -0.32464 0.02393 1 1 C 1S -0.07722 -0.00024 -0.00004 0.00021 0.00012 2 1PX -0.19921 0.00051 0.00016 -0.00018 -0.00051 3 1PY 0.03617 -0.00007 -0.00046 0.00008 0.00024 4 1PZ 0.00037 0.47567 0.20568 -0.47328 -0.67751 5 2 O 1S 0.19776 -0.00010 0.00013 -0.00006 0.00002 6 1PX 0.13609 -0.00035 0.00012 0.00016 -0.00017 7 1PY 0.59937 -0.00041 0.00061 0.00021 0.00003 8 1PZ -0.00018 0.29494 0.67971 0.48940 0.20218 9 3 C 1S 0.00008 0.00003 -0.00012 -0.00001 0.00023 10 1PX -0.00100 -0.00005 0.00033 0.00003 -0.00035 11 1PY -0.23896 -0.00020 -0.00005 0.00015 -0.00011 12 1PZ -0.00030 -0.41918 -0.00303 -0.13235 0.00001 13 4 C 1S 0.07705 0.00032 -0.00003 -0.00026 0.00035 14 1PX 0.19870 -0.00055 0.00024 0.00022 -0.00044 15 1PY 0.03435 -0.00039 0.00052 0.00020 -0.00040 16 1PZ 0.00050 0.47861 -0.19885 -0.47308 0.67761 17 5 H 1S 0.08425 -0.00015 -0.00024 -0.00009 -0.00027 18 6 H 1S -0.00002 0.30748 0.00235 0.16680 -0.00001 19 7 H 1S -0.00050 -0.30750 -0.00220 -0.16681 -0.00001 20 8 H 1S -0.08325 0.00027 -0.00027 0.00010 -0.00046 21 9 O 1S -0.19812 0.00003 0.00006 0.00005 -0.00005 22 1PX -0.13473 0.00032 0.00001 -0.00010 -0.00012 23 1PY 0.60086 -0.00032 -0.00015 0.00015 -0.00014 24 1PZ 0.00029 0.30473 -0.67537 0.48942 -0.20235 16 17 18 19 20 V V V V V Eigenvalues -- 0.04733 0.06923 0.09752 0.14995 0.16271 1 1 C 1S 0.10335 -0.14878 0.12557 -0.32249 -0.43202 2 1PX 0.28723 -0.30255 0.35483 -0.33609 0.20860 3 1PY 0.16541 -0.09371 0.10601 -0.05461 0.44992 4 1PZ -0.00003 -0.00004 -0.00046 0.00002 -0.00016 5 2 O 1S -0.19791 0.16556 -0.02443 0.03003 -0.02511 6 1PX -0.02089 -0.15213 0.40094 -0.41732 0.08907 7 1PY 0.31866 -0.41102 -0.14870 0.00810 -0.07907 8 1PZ -0.00013 0.00014 0.00008 0.00003 0.00002 9 3 C 1S -0.00028 -0.31395 -0.27195 0.00016 -0.00005 10 1PX 0.00126 0.45076 0.45242 0.00032 -0.00012 11 1PY 0.66784 -0.00052 -0.00100 0.43606 -0.12379 12 1PZ -0.00016 0.00003 0.00001 -0.00010 0.00004 13 4 C 1S -0.10329 -0.14860 0.12582 0.32264 0.43195 14 1PX -0.28647 -0.30188 0.35509 0.33610 -0.20786 15 1PY 0.16576 0.09409 -0.10696 -0.05528 0.45036 16 1PZ 0.00030 0.00007 0.00047 -0.00012 -0.00025 17 5 H 1S -0.12330 0.00911 0.13987 0.09872 0.21198 18 6 H 1S -0.00008 0.08656 -0.06810 -0.00005 0.00004 19 7 H 1S -0.00003 0.08655 -0.06803 -0.00004 0.00002 20 8 H 1S 0.12361 0.00902 0.13966 -0.09878 -0.21195 21 9 O 1S 0.19796 0.16537 -0.02487 -0.03020 0.02516 22 1PX 0.02199 -0.15119 0.40120 0.41739 -0.08922 23 1PY 0.31927 0.41096 0.14735 0.00713 -0.07891 24 1PZ -0.00011 -0.00007 -0.00011 0.00003 0.00004 21 22 23 24 V V V V Eigenvalues -- 0.17402 0.18071 0.19874 0.20037 1 1 C 1S -0.00079 0.00000 0.05731 -0.31130 2 1PX 0.06048 -0.00004 -0.29918 0.16717 3 1PY 0.00440 -0.00004 0.40380 -0.30677 4 1PZ -0.00006 0.00879 0.00021 -0.00051 5 2 O 1S -0.03117 0.00004 0.02831 -0.00206 6 1PX 0.07015 -0.00009 -0.00185 -0.08984 7 1PY 0.00995 -0.00002 -0.06855 0.05242 8 1PZ -0.00011 -0.07781 -0.00001 0.00008 9 3 C 1S -0.50702 0.00071 0.00068 0.07313 10 1PX -0.38886 0.00052 -0.00035 -0.03501 11 1PY 0.00049 0.00017 -0.05738 0.00055 12 1PZ 0.00092 0.67014 0.00006 -0.00002 13 4 C 1S -0.00080 0.00000 -0.06276 -0.31023 14 1PX 0.06054 -0.00009 0.30287 0.16251 15 1PY -0.00450 -0.00003 0.40858 0.29925 16 1PZ 0.00009 0.00879 0.00041 0.00063 17 5 H 1S 0.04314 -0.00001 -0.47868 0.52357 18 6 H 1S 0.53394 0.51823 -0.00023 -0.02595 19 7 H 1S 0.53249 -0.51972 -0.00030 -0.02593 20 8 H 1S 0.04322 -0.00007 0.48783 0.51504 21 9 O 1S -0.03115 0.00005 -0.02836 -0.00156 22 1PX 0.07017 -0.00007 0.00015 -0.08994 23 1PY -0.01005 0.00002 -0.06954 -0.05107 24 1PZ -0.00011 -0.07773 -0.00005 -0.00008 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12117 2 1PX -0.13657 0.84496 3 1PY 0.02756 -0.10772 0.98006 4 1PZ -0.00019 0.00002 0.00009 1.08180 5 2 O 1S 0.08940 0.28326 0.10371 -0.00002 1.85903 6 1PX -0.38946 -0.66181 -0.28658 0.00010 0.09534 7 1PY -0.17340 -0.34755 0.00855 -0.00005 0.25522 8 1PZ 0.00009 0.00030 0.00000 0.27533 -0.00010 9 3 C 1S 0.01965 0.04060 0.04776 0.00004 0.05920 10 1PX -0.00202 0.00976 -0.02949 -0.00011 -0.15104 11 1PY 0.04326 -0.07307 -0.01512 -0.00015 0.23535 12 1PZ -0.00001 0.00001 0.00000 -0.01177 -0.00006 13 4 C 1S 0.34089 -0.01694 -0.51345 0.00041 0.01902 14 1PX -0.01605 0.16210 0.04123 -0.00033 -0.03941 15 1PY 0.51354 -0.04246 -0.57213 -0.00035 0.03298 16 1PZ -0.00027 0.00027 -0.00024 0.91802 0.00007 17 5 H 1S 0.62081 -0.51169 0.54031 0.00056 -0.00832 18 6 H 1S 0.02759 0.04470 0.01025 -0.00915 0.00114 19 7 H 1S 0.02756 0.04467 0.01024 0.00910 0.00116 20 8 H 1S -0.03995 -0.02816 0.03276 -0.00022 0.02524 21 9 O 1S 0.01903 -0.03949 -0.03294 -0.00005 0.02512 22 1PX -0.01408 -0.04937 -0.05072 0.00007 0.05281 23 1PY -0.06813 -0.02491 0.03686 -0.00006 -0.00379 24 1PZ 0.00008 -0.00010 0.00009 -0.27282 -0.00002 6 7 8 9 10 6 1PX 1.24117 7 1PY 0.03611 1.38708 8 1PZ 0.00008 0.00020 1.90613 9 3 C 1S 0.20696 -0.33628 0.00003 1.13011 10 1PX -0.17703 0.51563 -0.00006 0.13991 0.87940 11 1PY 0.41436 -0.46093 0.00022 -0.00015 -0.00024 12 1PZ -0.00010 0.00015 0.10429 0.00000 -0.00002 13 4 C 1S -0.01394 0.06810 -0.00013 0.01966 -0.00211 14 1PX -0.04918 0.02499 0.00010 0.04050 0.00998 15 1PY 0.05087 0.03674 0.00014 -0.04783 0.02942 16 1PZ -0.00007 -0.00009 -0.27263 -0.00003 0.00008 17 5 H 1S 0.01635 0.03820 -0.00005 0.04953 -0.06459 18 6 H 1S 0.00140 0.04304 0.08076 0.56181 0.39647 19 7 H 1S 0.00139 0.04299 -0.08077 0.56185 0.39639 20 8 H 1S -0.06048 -0.04972 0.00013 0.04953 -0.06478 21 9 O 1S 0.05282 0.00375 0.00003 0.05911 -0.15141 22 1PX -0.02854 -0.03179 0.00003 0.20746 -0.17880 23 1PY 0.03221 0.16160 0.00001 0.33572 -0.51608 24 1PZ 0.00000 0.00000 0.06973 0.00000 0.00001 11 12 13 14 15 11 1PY 0.69044 12 1PZ 0.00008 1.10184 13 4 C 1S -0.04324 0.00000 1.12112 14 1PX 0.07298 -0.00002 -0.13662 0.84548 15 1PY -0.01523 0.00001 -0.02732 0.10791 0.97969 16 1PZ -0.00016 -0.01179 0.00023 -0.00001 0.00003 17 5 H 1S 0.07581 -0.00003 -0.03995 -0.02816 -0.03275 18 6 H 1S -0.00059 -0.69556 0.02757 0.04464 -0.01032 19 7 H 1S -0.00033 0.69558 0.02758 0.04463 -0.01033 20 8 H 1S -0.07576 0.00002 0.62077 -0.51276 -0.53931 21 9 O 1S -0.23494 0.00004 0.08947 0.28315 -0.10424 22 1PX -0.41477 0.00006 -0.38927 -0.66062 0.28784 23 1PY -0.45940 0.00008 0.17415 0.34874 0.00750 24 1PZ 0.00010 0.10418 0.00001 -0.00016 -0.00008 16 17 18 19 20 16 1PZ 1.08154 17 5 H 1S 0.00016 0.81069 18 6 H 1S -0.00910 -0.00166 0.86709 19 7 H 1S 0.00914 -0.00164 -0.05557 0.86711 20 8 H 1S -0.00077 0.02459 -0.00164 -0.00166 0.81069 21 9 O 1S -0.00002 0.02523 0.00113 0.00113 -0.00831 22 1PX -0.00004 -0.06038 0.00134 0.00134 0.01630 23 1PY -0.00011 0.04984 -0.04299 -0.04303 -0.03822 24 1PZ 0.27559 -0.00008 0.08067 -0.08068 0.00002 21 22 23 24 21 9 O 1S 1.85905 22 1PX 0.09506 1.24103 23 1PY -0.25532 -0.03580 1.38730 24 1PZ 0.00004 -0.00001 0.00009 1.90602 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12117 2 1PX 0.00000 0.84496 3 1PY 0.00000 0.00000 0.98006 4 1PZ 0.00000 0.00000 0.00000 1.08180 5 2 O 1S 0.00000 0.00000 0.00000 0.00000 1.85903 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.24117 7 1PY 0.00000 1.38708 8 1PZ 0.00000 0.00000 1.90613 9 3 C 1S 0.00000 0.00000 0.00000 1.13011 10 1PX 0.00000 0.00000 0.00000 0.00000 0.87940 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.69044 12 1PZ 0.00000 1.10184 13 4 C 1S 0.00000 0.00000 1.12112 14 1PX 0.00000 0.00000 0.00000 0.84548 15 1PY 0.00000 0.00000 0.00000 0.00000 0.97969 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.08154 17 5 H 1S 0.00000 0.81069 18 6 H 1S 0.00000 0.00000 0.86709 19 7 H 1S 0.00000 0.00000 0.00000 0.86711 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.81069 21 9 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 21 9 O 1S 1.85905 22 1PX 0.00000 1.24103 23 1PY 0.00000 0.00000 1.38730 24 1PZ 0.00000 0.00000 0.00000 1.90602 Gross orbital populations: 1 1 1 C 1S 1.12117 2 1PX 0.84496 3 1PY 0.98006 4 1PZ 1.08180 5 2 O 1S 1.85903 6 1PX 1.24117 7 1PY 1.38708 8 1PZ 1.90613 9 3 C 1S 1.13011 10 1PX 0.87940 11 1PY 0.69044 12 1PZ 1.10184 13 4 C 1S 1.12112 14 1PX 0.84548 15 1PY 0.97969 16 1PZ 1.08154 17 5 H 1S 0.81069 18 6 H 1S 0.86709 19 7 H 1S 0.86711 20 8 H 1S 0.81069 21 9 O 1S 1.85905 22 1PX 1.24103 23 1PY 1.38730 24 1PZ 1.90602 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.027992 0.000000 0.000000 0.000000 0.000000 0.000000 2 O 0.000000 6.393416 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.801782 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.027826 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.810692 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867093 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 1 C 0.000000 0.000000 0.000000 2 O 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 H 0.867108 0.000000 0.000000 8 H 0.000000 0.810691 0.000000 9 O 0.000000 0.000000 6.393399 Mulliken charges: 1 1 C -0.027992 2 O -0.393416 3 C 0.198218 4 C -0.027826 5 H 0.189308 6 H 0.132907 7 H 0.132892 8 H 0.189309 9 O -0.393399 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.161316 2 O -0.393416 3 C 0.464017 4 C 0.161483 9 O -0.393399 APT charges: 1 1 C 0.081310 2 O -0.592846 3 C 0.360955 4 C 0.081712 5 H 0.236887 6 H 0.094017 7 H 0.093988 8 H 0.236863 9 O -0.592883 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.318197 2 O -0.592846 3 C 0.548959 4 C 0.318575 9 O -0.592883 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3972 Y= -0.0001 Z= -0.0003 Tot= 0.3972 N-N= 1.171032313331D+02 E-N=-1.997895353138D+02 KE=-1.523802204336D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.184217 -0.968042 2 O -1.074279 -0.819373 3 O -0.982034 -0.883897 4 O -0.888610 -0.756503 5 O -0.816903 -0.678354 6 O -0.662729 -0.555754 7 O -0.635753 -0.525202 8 O -0.584999 -0.417052 9 O -0.580449 -0.466630 10 O -0.510056 -0.395783 11 O -0.496618 -0.284974 12 O -0.470826 -0.400958 13 O -0.465376 -0.252198 14 O -0.324635 -0.214291 15 V 0.023934 -0.208810 16 V 0.047333 -0.141130 17 V 0.069229 -0.101615 18 V 0.097519 -0.085604 19 V 0.149946 -0.060874 20 V 0.162710 -0.154504 21 V 0.174021 -0.233449 22 V 0.180707 -0.205833 23 V 0.198744 -0.178570 24 V 0.200365 -0.206291 Total kinetic energy from orbitals=-1.523802204336D+01 Exact polarizability: 32.811 0.011 47.207 0.000 -0.010 11.148 Approx polarizability: 25.496 0.011 38.703 -0.001 -0.008 6.707 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.9409 -0.0724 -0.0008 0.0458 4.8755 8.4788 Low frequencies --- 215.3295 404.9024 695.4390 Diagonal vibrational polarizability: 4.3745216 5.1867137 21.5952042 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 -- 215.3295 404.9023 695.4390 Red. masses -- 2.8369 2.9009 6.8745 Frc consts -- 0.0775 0.2802 1.9589 IR Inten -- 31.3063 0.0000 0.7729 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 8 0.00 0.00 0.20 0.00 0.00 -0.15 -0.01 0.37 0.00 3 6 0.00 0.00 -0.20 0.00 0.00 0.00 -0.28 0.00 0.00 4 6 0.00 0.00 -0.11 0.00 0.00 -0.24 0.20 -0.02 0.00 5 1 0.00 0.00 -0.21 0.00 0.00 0.65 -0.20 -0.34 0.00 6 1 -0.41 0.00 -0.46 0.00 -0.06 0.00 -0.36 0.00 -0.03 7 1 0.42 0.00 -0.46 0.00 0.06 0.00 -0.36 0.00 0.03 8 1 0.00 0.00 -0.21 0.00 0.00 -0.65 -0.20 0.34 0.00 9 8 0.00 0.00 0.20 0.00 0.00 0.15 -0.01 -0.37 0.00 4 5 6 A A A Frequencies -- 793.4744 797.9028 826.3679 Red. masses -- 1.5051 8.3751 1.1866 Frc consts -- 0.5583 3.1415 0.4774 IR Inten -- 0.0004 5.4592 81.1278 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 8 0.00 0.00 -0.01 0.23 0.17 0.00 0.00 0.00 -0.02 3 6 0.00 0.00 0.00 0.00 0.26 0.00 0.00 0.00 -0.01 4 6 0.00 0.00 -0.15 -0.28 -0.33 0.00 0.00 0.00 0.09 5 1 0.00 0.00 -0.69 0.30 -0.30 0.01 0.00 0.00 -0.70 6 1 0.00 0.01 0.00 0.00 -0.10 0.00 0.01 0.00 -0.01 7 1 0.00 -0.01 0.00 0.00 -0.10 0.00 -0.01 0.00 -0.01 8 1 0.00 0.00 0.69 -0.31 -0.30 0.00 0.00 0.00 -0.70 9 8 0.00 0.00 0.01 -0.23 0.17 0.00 0.00 0.00 -0.02 7 8 9 A A A Frequencies -- 977.5560 987.9402 1023.2550 Red. masses -- 2.3153 1.4896 1.0389 Frc consts -- 1.3036 0.8566 0.6409 IR Inten -- 79.3805 2.8894 0.0002 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 8 -0.01 -0.15 0.00 0.00 0.00 -0.05 0.00 0.00 0.03 3 6 0.00 0.24 0.00 0.00 0.00 0.19 0.00 0.00 0.00 4 6 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 5 1 0.42 0.38 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.00 0.36 0.00 -0.64 0.00 -0.27 0.00 -0.71 0.00 7 1 0.00 0.36 0.00 0.64 0.00 -0.27 0.00 0.71 0.00 8 1 -0.42 0.38 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 9 8 0.01 -0.15 0.00 0.00 0.00 -0.05 0.00 0.00 -0.03 10 11 12 A A A Frequencies -- 1046.1497 1047.2934 1121.2584 Red. masses -- 2.1544 6.0957 2.4644 Frc consts -- 1.3892 3.9392 1.8255 IR Inten -- 27.7508 57.0667 2.3018 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.02 0.00 -0.33 0.00 0.00 -0.16 0.01 0.00 2 8 -0.05 0.06 0.00 0.25 -0.08 0.00 0.04 0.15 0.00 3 6 0.27 0.02 0.00 -0.06 0.26 0.00 0.12 0.00 0.00 4 6 0.00 0.02 0.00 0.34 -0.01 0.00 -0.16 -0.01 0.00 5 1 -0.49 -0.44 0.00 -0.26 -0.03 0.00 0.37 0.53 0.00 6 1 0.24 -0.03 0.02 -0.05 -0.35 0.00 0.15 0.00 0.04 7 1 0.24 -0.03 -0.02 -0.06 -0.34 0.00 0.15 0.00 -0.04 8 1 -0.43 0.41 0.00 0.47 -0.23 0.00 0.37 -0.53 0.00 9 8 -0.09 -0.07 0.00 -0.22 -0.05 0.00 0.04 -0.15 0.00 13 14 15 A A A Frequencies -- 1181.1696 1197.7543 1284.6138 Red. masses -- 3.2675 1.2765 1.1295 Frc consts -- 2.6859 1.0789 1.0982 IR Inten -- 145.7363 2.5770 3.3200 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.00 0.00 0.07 0.05 0.00 0.03 0.00 0.00 2 8 0.21 0.00 0.00 0.04 -0.05 0.00 -0.03 0.00 0.00 3 6 -0.15 0.00 0.00 0.00 0.01 0.00 -0.09 0.00 0.00 4 6 -0.17 0.00 0.00 -0.07 0.05 0.00 0.03 0.00 0.00 5 1 -0.51 -0.35 0.00 -0.40 -0.39 0.00 0.04 0.02 0.00 6 1 0.10 0.00 0.11 0.00 0.42 0.00 0.57 0.00 0.41 7 1 0.10 0.00 -0.11 0.00 0.42 0.00 0.57 0.00 -0.41 8 1 -0.52 0.36 0.00 0.40 -0.39 0.00 0.04 -0.02 0.00 9 8 0.21 0.00 0.00 -0.04 -0.05 0.00 -0.03 0.00 0.00 16 17 18 A A A Frequencies -- 1306.9828 1698.4777 2659.1435 Red. masses -- 1.6719 7.5744 1.0965 Frc consts -- 1.6826 12.8741 4.5681 IR Inten -- 27.1051 18.4378 38.9727 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.06 0.00 0.02 0.54 0.00 0.00 0.00 0.00 2 8 -0.06 -0.05 0.00 -0.01 -0.02 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 6 -0.09 0.06 0.00 0.02 -0.55 0.00 0.00 0.00 0.00 5 1 -0.19 -0.19 0.00 -0.38 0.24 0.00 0.00 0.00 0.00 6 1 0.00 -0.63 0.00 0.02 0.00 -0.02 0.41 0.00 -0.58 7 1 0.00 -0.63 0.00 0.02 0.00 0.02 -0.40 0.00 -0.57 8 1 0.19 -0.19 0.00 -0.38 -0.24 0.00 0.00 0.00 0.00 9 8 0.06 -0.05 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 2696.8524 2770.6361 2784.4175 Red. masses -- 1.0398 1.0757 1.0955 Frc consts -- 4.4556 4.8653 5.0039 IR Inten -- 32.7602 237.0322 131.2081 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.03 0.04 0.00 0.04 0.05 0.00 5 1 -0.02 0.02 0.00 0.49 -0.51 0.00 -0.49 0.51 0.00 6 1 -0.37 0.00 0.60 0.00 0.00 0.00 0.01 0.00 -0.02 7 1 -0.37 0.00 -0.60 0.00 0.00 0.00 0.01 0.00 0.02 8 1 -0.02 -0.02 0.00 -0.49 -0.51 0.00 -0.49 -0.50 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 8 and mass 15.99491 Molecular mass: 72.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 207.81423 215.65778 410.93783 X 0.00331 0.99999 0.00001 Y 0.99999 -0.00331 0.00007 Z -0.00007 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.41678 0.40163 0.21077 Rotational constants (GHZ): 8.68440 8.36854 4.39176 Zero-point vibrational energy 164587.7 (Joules/Mol) 39.33741 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 309.81 582.56 1000.58 1141.63 1148.00 (Kelvin) 1188.96 1406.48 1421.42 1472.23 1505.17 1506.82 1613.24 1699.44 1723.30 1848.27 1880.45 2443.73 3825.91 3880.16 3986.32 4006.15 Zero-point correction= 0.062688 (Hartree/Particle) Thermal correction to Energy= 0.066964 Thermal correction to Enthalpy= 0.067908 Thermal correction to Gibbs Free Energy= 0.035755 Sum of electronic and zero-point Energies= -0.025343 Sum of electronic and thermal Energies= -0.021067 Sum of electronic and thermal Enthalpies= -0.020123 Sum of electronic and thermal Free Energies= -0.052276 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 42.021 14.830 67.672 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.425 Vibrational 40.243 8.868 4.508 Vibration 1 0.645 1.818 1.998 Vibration 2 0.770 1.460 0.945 Q Log10(Q) Ln(Q) Total Bot 0.357992D-16 -16.446126 -37.868605 Total V=0 0.244545D+13 12.388359 28.525250 Vib (Bot) 0.306743D-28 -28.513226 -65.654129 Vib (Bot) 1 0.920391D+00 -0.036027 -0.082956 Vib (Bot) 2 0.438611D+00 -0.357921 -0.824143 Vib (V=0) 0.209536D+01 0.321259 0.739726 Vib (V=0) 1 0.154744D+01 0.189612 0.436599 Vib (V=0) 2 0.116512D+01 0.066369 0.152821 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.485797D+05 4.686455 10.790961 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000127973 -0.000009683 -0.000036596 2 8 -0.000111151 -0.000063356 -0.000008825 3 6 0.000080675 0.000133676 -0.000000436 4 6 0.000020586 -0.000001494 0.000088102 5 1 -0.000083062 0.000081711 0.000002699 6 1 -0.000034306 -0.000026984 -0.000006171 7 1 -0.000023184 -0.000010712 -0.000016788 8 1 -0.000018736 -0.000108582 -0.000025796 9 8 0.000041205 0.000005424 0.000003811 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133676 RMS 0.000060195 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000121581 RMS 0.000047301 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 0.00918 0.02379 0.02707 0.05656 Eigenvalues --- 0.07575 0.07800 0.08286 0.08823 0.09277 Eigenvalues --- 0.18559 0.23972 0.25097 0.25625 0.27012 Eigenvalues --- 0.27869 0.30415 0.33124 0.34797 0.43304 Eigenvalues --- 0.68980 Angle between quadratic step and forces= 56.38 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00074568 RMS(Int)= 0.00000128 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65158 -0.00008 0.00000 -0.00047 -0.00047 2.65111 R2 2.54270 -0.00011 0.00000 -0.00004 -0.00004 2.54266 R3 2.01900 -0.00003 0.00000 -0.00008 -0.00008 2.01892 R4 2.75598 0.00009 0.00000 0.00057 0.00057 2.75655 R5 2.07415 -0.00003 0.00000 -0.00017 -0.00017 2.07398 R6 2.07401 0.00000 0.00000 -0.00003 -0.00003 2.07398 R7 2.75657 -0.00002 0.00000 -0.00002 -0.00002 2.75655 R8 2.01905 -0.00003 0.00000 -0.00013 -0.00013 2.01892 R9 2.65112 0.00003 0.00000 -0.00001 -0.00001 2.65111 A1 1.93034 0.00003 0.00000 0.00018 0.00018 1.93053 A2 1.96597 0.00010 0.00000 0.00128 0.00128 1.96725 A3 2.38687 -0.00012 0.00000 -0.00146 -0.00146 2.38541 A4 1.85511 -0.00001 0.00000 -0.00015 -0.00015 1.85496 A5 1.89257 -0.00001 0.00000 -0.00034 -0.00034 1.89223 A6 1.89253 0.00000 0.00000 -0.00030 -0.00030 1.89223 A7 1.85379 -0.00002 0.00000 0.00001 0.00001 1.85380 A8 2.03257 0.00003 0.00000 0.00062 0.00062 2.03320 A9 1.89217 0.00001 0.00000 0.00006 0.00006 1.89223 A10 1.89231 -0.00001 0.00000 -0.00009 -0.00009 1.89223 A11 2.38652 -0.00011 0.00000 -0.00110 -0.00110 2.38541 A12 1.93045 0.00004 0.00000 0.00008 0.00008 1.93053 A13 1.96622 0.00008 0.00000 0.00103 0.00102 1.96725 A14 1.85509 -0.00003 0.00000 -0.00012 -0.00012 1.85496 D1 -0.00029 0.00001 0.00000 0.00029 0.00029 0.00000 D2 3.14036 0.00001 0.00000 0.00123 0.00123 -3.14159 D3 -3.13931 -0.00003 0.00000 -0.00228 -0.00228 3.14159 D4 0.00024 -0.00001 0.00000 -0.00024 -0.00024 0.00000 D5 0.00354 -0.00003 0.00000 -0.00354 -0.00354 0.00000 D6 -3.14009 -0.00001 0.00000 -0.00150 -0.00150 3.14159 D7 2.03074 -0.00001 0.00000 -0.00032 -0.00032 2.03041 D8 -2.03043 0.00002 0.00000 0.00002 0.00002 -2.03041 D9 0.00023 0.00000 0.00000 -0.00023 -0.00023 0.00000 D10 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D11 -2.03087 0.00002 0.00000 0.00046 0.00046 -2.03041 D12 2.03071 -0.00002 0.00000 -0.00030 -0.00030 2.03041 D13 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D14 3.13999 0.00002 0.00000 0.00160 0.00160 -3.14159 Item Value Threshold Converged? 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Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 11:03:32 2018.