Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11192. 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 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Dioxo le Optimised B3LYP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine pop=fu ll gfprint ---------------------------------------------------------------------- 1/10=4,14=-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=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.48607 -0.20124 0. C -3.67489 0.4715 0.00009 C -3.67488 -0.87399 0.00009 H -0.90833 -0.20124 0.93316 H -4.40768 1.24899 0.00003 H -4.40767 -1.65149 0.00002 H -0.90881 -0.20124 -0.93346 O -2.36144 -1.36767 0.00025 O -2.36144 0.96519 0.00025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0975 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0975 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4584 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4584 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3455 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0684 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.4032 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.0684 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.4032 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 116.5048 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 108.4104 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 108.4105 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 108.4119 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 108.4119 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 106.2257 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 136.6957 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 110.5997 calculate D2E/DX2 analytically ! ! A9 A(5,2,9) 112.7047 calculate D2E/DX2 analytically ! ! A10 A(2,3,6) 136.6956 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 110.5997 calculate D2E/DX2 analytically ! ! A12 A(6,3,8) 112.7046 calculate D2E/DX2 analytically ! ! A13 A(1,8,3) 106.2874 calculate D2E/DX2 analytically ! ! A14 A(1,9,2) 106.2875 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,3) 116.3519 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,3) -116.3094 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,3) 0.0224 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,2) -116.3519 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,2) 116.3095 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,2) -0.0224 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) 0.0001 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,8) -179.9979 calculate D2E/DX2 analytically ! ! D9 D(9,2,3,6) 179.998 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,8) 0.0001 calculate D2E/DX2 analytically ! ! D11 D(3,2,9,1) 0.0143 calculate D2E/DX2 analytically ! ! D12 D(5,2,9,1) -179.9872 calculate D2E/DX2 analytically ! ! D13 D(2,3,8,1) -0.0144 calculate D2E/DX2 analytically ! ! D14 D(6,3,8,1) 179.9871 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 -1.486068 -0.201238 0.000000 2 6 0 -3.674888 0.471501 0.000087 3 6 0 -3.674883 -0.873991 0.000086 4 1 0 -0.908334 -0.201236 0.933159 5 1 0 -4.407677 1.248994 0.000026 6 1 0 -4.407667 -1.651490 0.000023 7 1 0 -0.908813 -0.201236 -0.933457 8 8 0 -2.361435 -1.367671 0.000245 9 8 0 -2.361444 0.965189 0.000245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289871 0.000000 3 C 2.289871 1.345492 0.000000 4 H 1.097526 2.996167 2.996167 0.000000 5 H 3.261744 1.068398 2.245897 3.901193 0.000000 6 H 3.261744 2.245898 1.068399 3.901194 2.900484 7 H 1.097527 2.995872 2.995871 1.866616 3.900847 8 O 1.458367 2.260025 1.403163 2.083843 3.321753 9 O 1.458367 1.403162 2.260023 2.083844 2.065821 6 7 8 9 6 H 0.000000 7 H 3.900846 0.000000 8 O 2.065822 2.083862 0.000000 9 O 3.321752 2.083863 2.332860 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 1.183157 -0.000007 0.000124 2 6 0 -1.005664 -0.672740 0.000037 3 6 0 -1.005656 0.672752 0.000038 4 1 0 1.760891 -0.000010 -0.933035 5 1 0 -1.738455 -1.450232 0.000098 6 1 0 -1.738438 1.450252 0.000101 7 1 0 1.760412 -0.000010 0.933581 8 8 0 0.307793 1.166428 -0.000121 9 8 0 0.307778 -1.166432 -0.000121 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6839385 8.3698044 4.3920534 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.235843050289 -0.000012897130 0.000234176852 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.900430452281 -1.271295122419 0.000069770678 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.900414706785 1.271316271539 0.000071660404 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 13 - 13 3.327602087933 -0.000019380361 -1.763180771586 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H5 Shell 5 S 6 bf 14 - 14 -3.285204614115 -2.740540533217 0.000185043972 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 15 - 15 -3.285172142667 2.740579879536 0.000190713151 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 16 - 16 3.326696909115 -0.000019378120 1.764212263677 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 O8 Shell 8 SP 6 bf 17 - 20 0.581644613403 2.204230121918 -0.000228806051 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 O9 Shell 9 SP 6 bf 21 - 24 0.581616688146 -2.204236384390 -0.000228806051 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 117.1049633954 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888130. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.880311436505E-01 A.U. after 14 cycles NFock= 13 Conv=0.27D-08 -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 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= 27 RMS=2.79D-02 Max=1.23D-01 NDo= 27 AX will form 30 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 27 RMS=4.69D-03 Max=3.97D-02 NDo= 30 LinEq1: Iter= 2 NonCon= 27 RMS=7.82D-04 Max=6.81D-03 NDo= 30 LinEq1: Iter= 3 NonCon= 27 RMS=1.39D-04 Max=9.83D-04 NDo= 30 LinEq1: Iter= 4 NonCon= 27 RMS=2.02D-05 Max=9.35D-05 NDo= 30 LinEq1: Iter= 5 NonCon= 27 RMS=3.10D-06 Max=1.32D-05 NDo= 30 LinEq1: Iter= 6 NonCon= 27 RMS=3.93D-07 Max=1.45D-06 NDo= 30 LinEq1: Iter= 7 NonCon= 9 RMS=4.41D-08 Max=2.22D-07 NDo= 30 LinEq1: Iter= 8 NonCon= 0 RMS=5.31D-09 Max=2.14D-08 NDo= 30 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18425 -1.07426 -0.98211 -0.88862 -0.81687 Alpha occ. eigenvalues -- -0.66271 -0.63584 -0.58498 -0.58054 -0.51005 Alpha occ. eigenvalues -- -0.49661 -0.47081 -0.46536 -0.32466 Alpha virt. eigenvalues -- 0.02392 0.04733 0.06925 0.09753 0.14993 Alpha virt. eigenvalues -- 0.16274 0.17401 0.18075 0.19872 0.20033 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18425 -1.07426 -0.98211 -0.88862 -0.81687 1 1 C 1S 0.32631 0.00000 -0.42033 0.48790 0.00000 2 1PX -0.19684 0.00000 -0.02628 0.12664 0.00000 3 1PY 0.00000 0.24450 0.00000 0.00000 0.29840 4 1PZ -0.00003 0.00000 0.00003 0.00004 0.00000 5 2 C 1S 0.30219 -0.15621 0.46797 0.20703 0.35757 6 1PX 0.18258 -0.14612 -0.06702 -0.16018 -0.01292 7 1PY 0.07676 0.11866 0.13143 0.21932 -0.26203 8 1PZ -0.00001 0.00001 0.00000 0.00004 -0.00001 9 3 C 1S 0.30219 0.15621 0.46797 0.20703 -0.35757 10 1PX 0.18258 0.14612 -0.06702 -0.16018 0.01292 11 1PY -0.07676 0.11866 -0.13143 -0.21931 -0.26203 12 1PZ -0.00001 -0.00001 0.00000 0.00004 0.00001 13 4 H 1S 0.09992 0.00000 -0.19033 0.25354 0.00000 14 5 H 1S 0.06456 -0.06338 0.19136 0.07323 0.27379 15 6 H 1S 0.06456 0.06338 0.19136 0.07323 -0.27379 16 7 H 1S 0.09993 0.00000 -0.19030 0.25355 0.00000 17 8 O 1S 0.48034 0.62731 -0.15173 -0.36167 0.13901 18 1PX -0.07038 -0.06776 -0.26712 0.16036 0.40037 19 1PY -0.21679 -0.09025 0.05779 -0.17370 -0.06491 20 1PZ 0.00004 0.00004 -0.00001 0.00004 0.00000 21 9 O 1S 0.48035 -0.62731 -0.15173 -0.36167 -0.13901 22 1PX -0.07038 0.06776 -0.26712 0.16036 -0.40037 23 1PY 0.21679 -0.09025 -0.05778 0.17370 -0.06491 24 1PZ 0.00004 -0.00004 -0.00001 0.00004 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -0.66271 -0.63584 -0.58498 -0.58054 -0.51005 1 1 C 1S 0.12175 0.00006 -0.15412 0.00000 -0.07256 2 1PX 0.32910 -0.00001 -0.33058 0.00000 0.40823 3 1PY 0.00000 0.00000 0.00000 0.37324 -0.00001 4 1PZ 0.00007 0.59814 0.00017 0.00000 0.00017 5 2 C 1S 0.10197 -0.00004 0.01665 -0.19203 0.04041 6 1PX -0.26833 0.00019 -0.32703 0.33119 0.09700 7 1PY -0.29006 -0.00014 0.22284 0.13391 0.42774 8 1PZ 0.00003 0.21977 0.00020 -0.00007 -0.00004 9 3 C 1S 0.10197 -0.00004 0.01664 0.19203 0.04041 10 1PX -0.26832 0.00019 -0.32702 -0.33120 0.09699 11 1PY 0.29007 0.00014 -0.22284 0.13391 -0.42775 12 1PZ 0.00003 0.21977 0.00020 0.00007 -0.00004 13 4 H 1S 0.18059 -0.32906 -0.20774 0.00000 0.12904 14 5 H 1S 0.30211 -0.00003 0.04843 -0.33248 -0.26280 15 6 H 1S 0.30211 -0.00003 0.04842 0.33248 -0.26280 16 7 H 1S 0.18057 0.32923 -0.20744 0.00000 0.12912 17 8 O 1S 0.18858 -0.00010 0.17696 -0.08021 0.14002 18 1PX 0.04385 -0.00022 0.44624 0.36629 0.00740 19 1PY 0.33247 0.00003 0.02674 -0.12129 0.33861 20 1PZ 0.00001 0.40556 0.00020 0.00012 -0.00005 21 9 O 1S 0.18858 -0.00010 0.17696 0.08022 0.14002 22 1PX 0.04385 -0.00022 0.44625 -0.36628 0.00740 23 1PY -0.33248 -0.00003 -0.02674 -0.12129 -0.33860 24 1PZ 0.00001 0.40556 0.00020 -0.00012 -0.00005 11 12 13 14 15 O O O O V Eigenvalues -- -0.49661 -0.47081 -0.46536 -0.32466 0.02392 1 1 C 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 2 1PX -0.00001 0.00016 0.00000 0.00001 0.00000 3 1PY -0.23895 0.00000 -0.00013 0.00000 0.00027 4 1PZ 0.00000 -0.41902 -0.00001 -0.13245 0.00000 5 2 C 1S 0.07713 0.00002 0.00007 0.00000 -0.00001 6 1PX 0.19896 0.00012 0.00001 -0.00004 -0.00001 7 1PY 0.03520 0.00002 0.00001 0.00002 0.00005 8 1PZ 0.00009 0.47731 -0.20220 -0.47308 0.67758 9 3 C 1S -0.07713 0.00002 -0.00007 0.00000 0.00001 10 1PX -0.19896 0.00012 -0.00001 -0.00004 0.00001 11 1PY 0.03521 -0.00002 0.00001 -0.00002 0.00005 12 1PZ -0.00009 0.47730 0.20223 -0.47308 -0.67758 13 4 H 1S 0.00000 0.30740 0.00001 0.16685 0.00000 14 5 H 1S -0.08375 -0.00004 0.00002 -0.00001 0.00004 15 6 H 1S 0.08376 -0.00004 -0.00003 -0.00001 -0.00004 16 7 H 1S 0.00000 -0.30740 -0.00001 -0.16691 0.00000 17 8 O 1S 0.19796 -0.00001 0.00007 -0.00001 -0.00007 18 1PX 0.13546 -0.00003 0.00002 0.00003 -0.00003 19 1PY 0.60010 0.00006 0.00044 0.00005 0.00013 20 1PZ -0.00042 0.29981 0.67758 0.48946 0.20222 21 9 O 1S -0.19797 -0.00001 -0.00007 -0.00001 0.00007 22 1PX -0.13545 -0.00003 -0.00002 0.00003 0.00003 23 1PY 0.60011 -0.00006 0.00044 -0.00005 0.00013 24 1PZ 0.00042 0.29985 -0.67757 0.48946 -0.20222 16 17 18 19 20 V V V V V Eigenvalues -- 0.04733 0.06925 0.09753 0.14993 0.16274 1 1 C 1S 0.00000 -0.31347 -0.27216 0.00000 0.00000 2 1PX 0.00001 0.45036 0.45309 0.00000 0.00000 3 1PY 0.66757 0.00000 0.00000 0.43647 -0.12388 4 1PZ 0.00000 0.00012 0.00009 0.00000 0.00000 5 2 C 1S -0.10356 -0.14898 0.12562 0.32253 0.43188 6 1PX -0.28691 -0.30252 0.35453 0.33579 -0.20784 7 1PY 0.16579 0.09424 -0.10653 -0.05503 0.45065 8 1PZ -0.00019 0.00003 -0.00004 -0.00008 0.00002 9 3 C 1S 0.10356 -0.14898 0.12562 -0.32253 -0.43188 10 1PX 0.28691 -0.30253 0.35453 -0.33578 0.20785 11 1PY 0.16578 -0.09424 0.10652 -0.05503 0.45064 12 1PZ 0.00019 0.00003 -0.00005 0.00008 -0.00002 13 4 H 1S 0.00000 0.08653 -0.06825 0.00000 0.00000 14 5 H 1S 0.12362 0.00905 0.13960 -0.09888 -0.21142 15 6 H 1S -0.12362 0.00905 0.13960 0.09888 0.21142 16 7 H 1S 0.00000 0.08649 -0.06814 0.00000 0.00000 17 8 O 1S -0.19798 0.16550 -0.02439 0.02994 -0.02507 18 1PX -0.02113 -0.15228 0.40085 -0.41738 0.08914 19 1PY 0.31895 -0.41075 -0.14860 0.00788 -0.07906 20 1PZ -0.00018 0.00007 0.00000 -0.00001 0.00000 21 9 O 1S 0.19798 0.16550 -0.02439 -0.02994 0.02507 22 1PX 0.02113 -0.15227 0.40085 0.41738 -0.08914 23 1PY 0.31895 0.41075 0.14860 0.00787 -0.07906 24 1PZ 0.00018 0.00007 0.00000 0.00001 0.00000 21 22 23 24 V V V V Eigenvalues -- 0.17401 0.18075 0.19872 0.20033 1 1 C 1S -0.50722 -0.00008 0.00000 0.07318 2 1PX -0.38851 -0.00021 0.00000 -0.03506 3 1PY 0.00000 0.00000 0.05725 0.00000 4 1PZ -0.00020 0.67016 0.00000 -0.00010 5 2 C 1S -0.00078 -0.00003 0.06035 -0.31071 6 1PX 0.06057 0.00006 -0.30155 0.16519 7 1PY -0.00449 0.00003 -0.40557 0.30288 8 1PZ -0.00002 0.00879 0.00003 -0.00001 9 3 C 1S -0.00078 -0.00003 -0.06038 -0.31071 10 1PX 0.06057 0.00006 0.30156 0.16516 11 1PY 0.00448 -0.00003 -0.40560 -0.30284 12 1PZ -0.00002 0.00879 -0.00003 -0.00001 13 4 H 1S 0.53315 0.51903 0.00000 -0.02603 14 5 H 1S 0.04322 0.00009 -0.48341 0.51938 15 6 H 1S 0.04322 0.00009 0.48346 0.51934 16 7 H 1S 0.53331 -0.51889 0.00000 -0.02591 17 8 O 1S -0.03113 -0.00001 -0.02843 -0.00189 18 1PX 0.07028 0.00004 0.00124 -0.08975 19 1PY 0.00986 0.00000 0.06904 0.05187 20 1PZ 0.00002 -0.07777 -0.00001 0.00002 21 9 O 1S -0.03113 -0.00001 0.02843 -0.00189 22 1PX 0.07028 0.00004 -0.00124 -0.08975 23 1PY -0.00986 0.00000 0.06904 -0.05188 24 1PZ 0.00002 -0.07777 0.00001 0.00002 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.13009 2 1PX 0.13999 0.87943 3 1PY 0.00000 0.00000 0.69046 4 1PZ 0.00004 -0.00007 0.00000 1.10178 5 2 C 1S 0.01966 -0.00203 -0.04319 -0.00001 1.12113 6 1PX 0.04059 0.00987 0.07298 -0.00001 -0.13657 7 1PY -0.04778 0.02940 -0.01522 0.00002 -0.02742 8 1PZ -0.00002 0.00000 -0.00004 -0.01178 0.00002 9 3 C 1S 0.01966 -0.00203 0.04319 -0.00001 0.34080 10 1PX 0.04059 0.00987 -0.07298 -0.00001 -0.01639 11 1PY 0.04778 -0.02940 -0.01522 -0.00002 -0.51350 12 1PZ -0.00002 0.00000 0.00004 -0.01178 0.00001 13 4 H 1S 0.56184 0.39656 0.00000 -0.69547 0.02761 14 5 H 1S 0.04949 -0.06466 -0.07576 -0.00002 0.62080 15 6 H 1S 0.04949 -0.06466 0.07576 -0.00002 -0.03993 16 7 H 1S 0.56185 0.39619 0.00000 0.69567 0.02759 17 8 O 1S 0.05918 -0.15129 0.23523 -0.00004 0.01899 18 1PX 0.20716 -0.17777 0.41450 -0.00008 -0.01403 19 1PY -0.33599 0.51592 -0.46021 0.00014 0.06813 20 1PZ 0.00005 -0.00008 0.00014 0.10424 0.00000 21 9 O 1S 0.05918 -0.15129 -0.23523 -0.00004 0.08945 22 1PX 0.20716 -0.17778 -0.41450 -0.00008 -0.38946 23 1PY 0.33599 -0.51593 -0.46020 -0.00014 0.17374 24 1PZ 0.00005 -0.00008 -0.00014 0.10424 0.00005 6 7 8 9 10 6 1PX 0.84526 7 1PY 0.10785 0.97987 8 1PZ 0.00004 -0.00002 1.08163 9 3 C 1S -0.01638 0.51350 0.00001 1.12113 10 1PX 0.16208 -0.04176 0.00007 -0.13657 0.84526 11 1PY 0.04175 -0.57223 0.00000 0.02742 -0.10785 12 1PZ 0.00007 0.00000 0.91806 0.00002 0.00004 13 4 H 1S 0.04470 -0.01033 -0.00912 0.02761 0.04470 14 5 H 1S -0.51243 -0.53962 0.00004 -0.03993 -0.02820 15 6 H 1S -0.02820 -0.03270 0.00001 0.62080 -0.51242 16 7 H 1S 0.04466 -0.01031 0.00912 0.02759 0.04466 17 8 O 1S -0.03945 0.03295 0.00002 0.08945 0.28311 18 1PX -0.04925 0.05084 0.00001 -0.38946 -0.66121 19 1PY 0.02502 0.03679 -0.00004 -0.17373 -0.34799 20 1PZ -0.00005 0.00001 -0.27267 0.00005 0.00013 21 9 O 1S 0.28311 -0.10401 -0.00005 0.01899 -0.03945 22 1PX -0.66120 0.28737 0.00009 -0.01403 -0.04925 23 1PY 0.34800 0.00794 -0.00007 -0.06813 -0.02502 24 1PZ 0.00013 -0.00004 0.27540 0.00000 -0.00005 11 12 13 14 15 11 1PY 0.97987 12 1PZ 0.00002 1.08163 13 4 H 1S 0.01033 -0.00912 0.86707 14 5 H 1S 0.03270 0.00001 -0.00165 0.81072 15 6 H 1S 0.53963 0.00004 -0.00165 0.02458 0.81072 16 7 H 1S 0.01031 0.00912 -0.05565 -0.00164 -0.00164 17 8 O 1S 0.10400 -0.00005 0.00113 0.02525 -0.00831 18 1PX -0.28736 0.00009 0.00141 -0.06044 0.01642 19 1PY 0.00795 0.00007 0.04299 -0.04978 0.03817 20 1PZ 0.00004 0.27540 0.08070 0.00001 -0.00003 21 9 O 1S -0.03295 0.00002 0.00113 -0.00831 0.02525 22 1PX -0.05083 0.00001 0.00141 0.01642 -0.06044 23 1PY 0.03679 0.00004 -0.04299 -0.03817 0.04978 24 1PZ -0.00001 -0.27267 0.08070 -0.00003 0.00001 16 17 18 19 20 16 7 H 1S 0.86709 17 8 O 1S 0.00115 1.85902 18 1PX 0.00140 0.09516 1.24107 19 1PY 0.04298 0.25530 0.03594 1.38722 20 1PZ -0.08074 -0.00006 0.00002 0.00012 1.90612 21 9 O 1S 0.00115 0.02514 0.05283 0.00374 0.00002 22 1PX 0.00140 0.05283 -0.02853 -0.03201 0.00003 23 1PY -0.04298 -0.00374 0.03201 0.16155 0.00000 24 1PZ -0.08074 0.00002 0.00003 0.00000 0.06969 21 22 23 24 21 9 O 1S 1.85902 22 1PX 0.09516 1.24107 23 1PY -0.25530 -0.03594 1.38722 24 1PZ -0.00006 0.00002 -0.00012 1.90612 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.13009 2 1PX 0.00000 0.87943 3 1PY 0.00000 0.00000 0.69046 4 1PZ 0.00000 0.00000 0.00000 1.10178 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12113 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 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 0.84526 7 1PY 0.00000 0.97987 8 1PZ 0.00000 0.00000 1.08163 9 3 C 1S 0.00000 0.00000 0.00000 1.12113 10 1PX 0.00000 0.00000 0.00000 0.00000 0.84526 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 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 0.97987 12 1PZ 0.00000 1.08163 13 4 H 1S 0.00000 0.00000 0.86707 14 5 H 1S 0.00000 0.00000 0.00000 0.81072 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.81072 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 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 7 H 1S 0.86709 17 8 O 1S 0.00000 1.85902 18 1PX 0.00000 0.00000 1.24107 19 1PY 0.00000 0.00000 0.00000 1.38722 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.90612 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 1.85902 22 1PX 0.00000 1.24107 23 1PY 0.00000 0.00000 1.38722 24 1PZ 0.00000 0.00000 0.00000 1.90612 Gross orbital populations: 1 1 1 C 1S 1.13009 2 1PX 0.87943 3 1PY 0.69046 4 1PZ 1.10178 5 2 C 1S 1.12113 6 1PX 0.84526 7 1PY 0.97987 8 1PZ 1.08163 9 3 C 1S 1.12113 10 1PX 0.84526 11 1PY 0.97987 12 1PZ 1.08163 13 4 H 1S 0.86707 14 5 H 1S 0.81072 15 6 H 1S 0.81072 16 7 H 1S 0.86709 17 8 O 1S 1.85902 18 1PX 1.24107 19 1PY 1.38722 20 1PZ 1.90612 21 9 O 1S 1.85902 22 1PX 1.24107 23 1PY 1.38722 24 1PZ 1.90612 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.801755 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.027892 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.027893 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.867065 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.810720 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.810719 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 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 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 H 0.867088 0.000000 0.000000 8 O 0.000000 6.393434 0.000000 9 O 0.000000 0.000000 6.393434 Mulliken charges: 1 1 C 0.198245 2 C -0.027892 3 C -0.027893 4 H 0.132935 5 H 0.189280 6 H 0.189281 7 H 0.132912 8 O -0.393434 9 O -0.393434 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.464091 2 C 0.161388 3 C 0.161388 8 O -0.393434 9 O -0.393434 APT charges: 1 1 C 0.198245 2 C -0.027892 3 C -0.027893 4 H 0.132935 5 H 0.189280 6 H 0.189281 7 H 0.132912 8 O -0.393434 9 O -0.393434 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.464091 2 C 0.161388 3 C 0.161388 8 O -0.393434 9 O -0.393434 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3994 Y= 0.0000 Z= 0.0009 Tot= 0.3994 N-N= 1.171049633954D+02 E-N=-1.997924684272D+02 KE=-1.523817185057D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.184255 -0.968087 2 O -1.074264 -0.819342 3 O -0.982107 -0.883970 4 O -0.888621 -0.756479 5 O -0.816867 -0.678322 6 O -0.662709 -0.555661 7 O -0.635837 -0.525304 8 O -0.584978 -0.417103 9 O -0.580538 -0.466712 10 O -0.510051 -0.395745 11 O -0.496608 -0.284962 12 O -0.470814 -0.400943 13 O -0.465364 -0.252169 14 O -0.324661 -0.214286 15 V 0.023916 -0.208826 16 V 0.047326 -0.141160 17 V 0.069250 -0.101577 18 V 0.097526 -0.085602 19 V 0.149929 -0.060877 20 V 0.162739 -0.154353 21 V 0.174009 -0.233485 22 V 0.180753 -0.205804 23 V 0.198723 -0.178636 24 V 0.200333 -0.206314 Total kinetic energy from orbitals=-1.523817185057D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 25.495 0.000 38.690 -0.001 0.000 6.710 Calling FoFJK, ICntrl= 100147 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 0.000182176 0.000000092 0.000009208 2 6 0.000125152 0.000043686 0.000001796 3 6 0.000124935 -0.000044563 0.000001879 4 1 0.000035837 0.000000043 -0.000002932 5 1 0.000014590 -0.000027301 0.000000811 6 1 0.000014930 0.000027654 0.000000848 7 1 0.000036346 0.000000059 0.000002635 8 8 -0.000267413 -0.000134433 -0.000007163 9 8 -0.000266553 0.000134764 -0.000007082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267413 RMS 0.000096592 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000190626 RMS 0.000059241 Search for a local minimum. Step number 1 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00541 0.00919 0.02380 0.02709 0.05657 Eigenvalues --- 0.07580 0.07802 0.08285 0.08828 0.09282 Eigenvalues --- 0.18556 0.23976 0.25103 0.25629 0.27025 Eigenvalues --- 0.27871 0.30423 0.33134 0.34784 0.43300 Eigenvalues --- 0.69001 RFO step: Lambda=-4.57299803D-07 EMin= 5.40698768D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025915 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07402 0.00002 0.00000 -0.00004 -0.00004 2.07398 R2 2.07403 0.00002 0.00000 -0.00005 -0.00005 2.07398 R3 2.75591 0.00019 0.00000 0.00064 0.00064 2.75655 R4 2.75591 0.00019 0.00000 0.00064 0.00064 2.75655 R5 2.54261 0.00001 0.00000 0.00005 0.00005 2.54266 R6 2.01898 -0.00003 0.00000 -0.00006 -0.00006 2.01892 R7 2.65159 -0.00013 0.00000 -0.00048 -0.00048 2.65111 R8 2.01898 -0.00003 0.00000 -0.00007 -0.00007 2.01892 R9 2.65159 -0.00013 0.00000 -0.00048 -0.00048 2.65111 A1 2.03339 -0.00003 0.00000 -0.00020 -0.00020 2.03320 A2 1.89212 0.00002 0.00000 0.00011 0.00011 1.89223 A3 1.89212 0.00002 0.00000 0.00011 0.00011 1.89223 A4 1.89214 0.00002 0.00000 0.00008 0.00008 1.89223 A5 1.89214 0.00002 0.00000 0.00008 0.00008 1.89223 A6 1.85399 -0.00006 0.00000 -0.00019 -0.00019 1.85380 A7 2.38579 -0.00004 0.00000 -0.00038 -0.00038 2.38541 A8 1.93033 0.00006 0.00000 0.00020 0.00020 1.93053 A9 1.96707 -0.00002 0.00000 0.00018 0.00018 1.96725 A10 2.38579 -0.00004 0.00000 -0.00038 -0.00038 2.38541 A11 1.93033 0.00006 0.00000 0.00020 0.00020 1.93053 A12 1.96707 -0.00002 0.00000 0.00018 0.00018 1.96725 A13 1.85507 -0.00003 0.00000 -0.00010 -0.00010 1.85496 A14 1.85507 -0.00003 0.00000 -0.00010 -0.00010 1.85496 D1 2.03072 0.00000 0.00000 -0.00031 -0.00031 2.03041 D2 -2.02998 -0.00001 0.00000 -0.00043 -0.00043 -2.03041 D3 0.00039 0.00000 0.00000 -0.00039 -0.00039 0.00000 D4 -2.03072 0.00000 0.00000 0.00031 0.00031 -2.03041 D5 2.02998 0.00001 0.00000 0.00043 0.00043 2.03041 D6 -0.00039 0.00000 0.00000 0.00039 0.00039 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14156 0.00000 0.00000 -0.00004 -0.00004 3.14159 D9 3.14156 0.00000 0.00000 0.00003 0.00003 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00025 0.00000 0.00000 -0.00025 -0.00025 0.00000 D12 -3.14137 0.00000 0.00000 -0.00022 -0.00022 3.14159 D13 -0.00025 0.00000 0.00000 0.00025 0.00025 0.00000 D14 3.14137 0.00000 0.00000 0.00022 0.00022 -3.14159 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.000688 0.001800 YES RMS Displacement 0.000259 0.001200 YES Predicted change in Energy=-2.286499D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0975 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0975 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4584 -DE/DX = 0.0002 ! ! R4 R(1,9) 1.4584 -DE/DX = 0.0002 ! ! R5 R(2,3) 1.3455 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0684 -DE/DX = 0.0 ! ! R7 R(2,9) 1.4032 -DE/DX = -0.0001 ! ! R8 R(3,6) 1.0684 -DE/DX = 0.0 ! ! R9 R(3,8) 1.4032 -DE/DX = -0.0001 ! ! A1 A(4,1,7) 116.5048 -DE/DX = 0.0 ! ! A2 A(4,1,8) 108.4104 -DE/DX = 0.0 ! ! A3 A(4,1,9) 108.4105 -DE/DX = 0.0 ! ! A4 A(7,1,8) 108.4119 -DE/DX = 0.0 ! ! A5 A(7,1,9) 108.4119 -DE/DX = 0.0 ! ! A6 A(8,1,9) 106.2257 -DE/DX = -0.0001 ! ! A7 A(3,2,5) 136.6957 -DE/DX = 0.0 ! ! A8 A(3,2,9) 110.5997 -DE/DX = 0.0001 ! ! A9 A(5,2,9) 112.7047 -DE/DX = 0.0 ! ! A10 A(2,3,6) 136.6956 -DE/DX = 0.0 ! ! A11 A(2,3,8) 110.5997 -DE/DX = 0.0001 ! ! A12 A(6,3,8) 112.7046 -DE/DX = 0.0 ! ! A13 A(1,8,3) 106.2874 -DE/DX = 0.0 ! ! A14 A(1,9,2) 106.2875 -DE/DX = 0.0 ! ! D1 D(4,1,8,3) 116.3519 -DE/DX = 0.0 ! ! D2 D(7,1,8,3) -116.3094 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) 0.0224 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -116.3519 -DE/DX = 0.0 ! ! D5 D(7,1,9,2) 116.3095 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) -0.0224 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) 0.0001 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) 180.0021 -DE/DX = 0.0 ! ! D9 D(9,2,3,6) -180.002 -DE/DX = 0.0 ! ! D10 D(9,2,3,8) 0.0001 -DE/DX = 0.0 ! ! D11 D(3,2,9,1) 0.0143 -DE/DX = 0.0 ! ! D12 D(5,2,9,1) 180.0128 -DE/DX = 0.0 ! ! D13 D(2,3,8,1) -0.0144 -DE/DX = 0.0 ! ! D14 D(6,3,8,1) -180.0129 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.486068 -0.201238 0.000000 2 6 0 -3.674888 0.471501 0.000087 3 6 0 -3.674883 -0.873991 0.000086 4 1 0 -0.908334 -0.201236 0.933159 5 1 0 -4.407677 1.248994 0.000026 6 1 0 -4.407667 -1.651490 0.000023 7 1 0 -0.908813 -0.201236 -0.933457 8 8 0 -2.361435 -1.367671 0.000245 9 8 0 -2.361444 0.965189 0.000245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289871 0.000000 3 C 2.289871 1.345492 0.000000 4 H 1.097526 2.996167 2.996167 0.000000 5 H 3.261744 1.068398 2.245897 3.901193 0.000000 6 H 3.261744 2.245898 1.068399 3.901194 2.900484 7 H 1.097527 2.995872 2.995871 1.866616 3.900847 8 O 1.458367 2.260025 1.403163 2.083843 3.321753 9 O 1.458367 1.403162 2.260023 2.083844 2.065821 6 7 8 9 6 H 0.000000 7 H 3.900846 0.000000 8 O 2.065822 2.083862 0.000000 9 O 3.321752 2.083863 2.332860 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 1.183157 -0.000007 0.000124 2 6 0 -1.005664 -0.672740 0.000037 3 6 0 -1.005656 0.672752 0.000038 4 1 0 1.760891 -0.000010 -0.933035 5 1 0 -1.738455 -1.450232 0.000098 6 1 0 -1.738438 1.450252 0.000101 7 1 0 1.760412 -0.000010 0.933581 8 8 0 0.307793 1.166428 -0.000121 9 8 0 0.307778 -1.166432 -0.000121 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6839385 8.3698044 4.3920534 1|1| IMPERIAL COLLEGE-CHWS-264|FOpt|RPM6|ZDO|C3H4O2|JH6415|06-Feb-2018 |0||# opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine po p=full gfprint||Title Card Required||0,1|C,-1.4860681,-0.20123839,0.|C ,-3.6748881,0.47150061,0.000087|C,-3.6748831,-0.87399139,0.000086|H,-0 .9083341,-0.20123639,0.933159|H,-4.4076771,1.24899361,0.000026|H,-4.40 76671,-1.65149039,0.000023|H,-0.9088131,-0.20123639,-0.933457|O,-2.361 4351,-1.36767139,0.000245|O,-2.3614441,0.96518861,0.000245||Version=EM 64W-G09RevD.01|State=1-A|HF=-0.0880311|RMSD=2.697e-009|RMSF=9.659e-005 |Dipole=-0.1571414,0.,-0.000338|Polar=0.,0.,0.,0.,0.,0.|PG=C01 [X(C3H4 O2)]||@ MYSTERY IS THE WISDOM OF BLOCKHEADS... HORACE WALPOLE Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 11:18:41 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Dioxole Optimised B3LYP.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.4860681,-0.20123839,0. C,0,-3.6748881,0.47150061,0.000087 C,0,-3.6748831,-0.87399139,0.000086 H,0,-0.9083341,-0.20123639,0.933159 H,0,-4.4076771,1.24899361,0.000026 H,0,-4.4076671,-1.65149039,0.000023 H,0,-0.9088131,-0.20123639,-0.933457 O,0,-2.3614351,-1.36767139,0.000245 O,0,-2.3614441,0.96518861,0.000245 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0975 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0975 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4584 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.4584 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3455 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0684 calculate D2E/DX2 analytically ! ! R7 R(2,9) 1.4032 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.0684 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.4032 calculate D2E/DX2 analytically ! ! A1 A(4,1,7) 116.5048 calculate D2E/DX2 analytically ! ! A2 A(4,1,8) 108.4104 calculate D2E/DX2 analytically ! ! A3 A(4,1,9) 108.4105 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 108.4119 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 108.4119 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 106.2257 calculate D2E/DX2 analytically ! ! A7 A(3,2,5) 136.6957 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 110.5997 calculate D2E/DX2 analytically ! ! A9 A(5,2,9) 112.7047 calculate D2E/DX2 analytically ! ! A10 A(2,3,6) 136.6956 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 110.5997 calculate D2E/DX2 analytically ! ! A12 A(6,3,8) 112.7046 calculate D2E/DX2 analytically ! ! A13 A(1,8,3) 106.2874 calculate D2E/DX2 analytically ! ! A14 A(1,9,2) 106.2875 calculate D2E/DX2 analytically ! ! D1 D(4,1,8,3) 116.3519 calculate D2E/DX2 analytically ! ! D2 D(7,1,8,3) -116.3094 calculate D2E/DX2 analytically ! ! D3 D(9,1,8,3) 0.0224 calculate D2E/DX2 analytically ! ! D4 D(4,1,9,2) -116.3519 calculate D2E/DX2 analytically ! ! D5 D(7,1,9,2) 116.3095 calculate D2E/DX2 analytically ! ! D6 D(8,1,9,2) -0.0224 calculate D2E/DX2 analytically ! ! D7 D(5,2,3,6) 0.0001 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,8) -179.9979 calculate D2E/DX2 analytically ! ! D9 D(9,2,3,6) 179.998 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,8) 0.0001 calculate D2E/DX2 analytically ! ! D11 D(3,2,9,1) 0.0143 calculate D2E/DX2 analytically ! ! D12 D(5,2,9,1) -179.9872 calculate D2E/DX2 analytically ! ! D13 D(2,3,8,1) -0.0144 calculate D2E/DX2 analytically ! ! D14 D(6,3,8,1) 179.9871 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 -1.486068 -0.201238 0.000000 2 6 0 -3.674888 0.471501 0.000087 3 6 0 -3.674883 -0.873991 0.000086 4 1 0 -0.908334 -0.201236 0.933159 5 1 0 -4.407677 1.248994 0.000026 6 1 0 -4.407667 -1.651490 0.000023 7 1 0 -0.908813 -0.201236 -0.933457 8 8 0 -2.361435 -1.367671 0.000245 9 8 0 -2.361444 0.965189 0.000245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.289871 0.000000 3 C 2.289871 1.345492 0.000000 4 H 1.097526 2.996167 2.996167 0.000000 5 H 3.261744 1.068398 2.245897 3.901193 0.000000 6 H 3.261744 2.245898 1.068399 3.901194 2.900484 7 H 1.097527 2.995872 2.995871 1.866616 3.900847 8 O 1.458367 2.260025 1.403163 2.083843 3.321753 9 O 1.458367 1.403162 2.260023 2.083844 2.065821 6 7 8 9 6 H 0.000000 7 H 3.900846 0.000000 8 O 2.065822 2.083862 0.000000 9 O 3.321752 2.083863 2.332860 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 1.183157 -0.000007 0.000124 2 6 0 -1.005664 -0.672740 0.000037 3 6 0 -1.005656 0.672752 0.000038 4 1 0 1.760891 -0.000010 -0.933035 5 1 0 -1.738455 -1.450232 0.000098 6 1 0 -1.738438 1.450252 0.000101 7 1 0 1.760412 -0.000010 0.933581 8 8 0 0.307793 1.166428 -0.000121 9 8 0 0.307778 -1.166432 -0.000121 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6839385 8.3698044 4.3920534 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.235843050289 -0.000012897130 0.000234176852 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.900430452281 -1.271295122419 0.000069770678 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.900414706785 1.271316271539 0.000071660404 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H4 Shell 4 S 6 bf 13 - 13 3.327602087933 -0.000019380361 -1.763180771586 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H5 Shell 5 S 6 bf 14 - 14 -3.285204614115 -2.740540533217 0.000185043972 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 15 - 15 -3.285172142667 2.740579879536 0.000190713151 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 16 - 16 3.326696909115 -0.000019378120 1.764212263677 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 O8 Shell 8 SP 6 bf 17 - 20 0.581644613403 2.204230121918 -0.000228806051 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 O9 Shell 9 SP 6 bf 21 - 24 0.581616688146 -2.204236384390 -0.000228806051 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 117.1049633954 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 2\Dioxole Optimised B3LYP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=888130. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.880311436501E-01 A.U. after 2 cycles NFock= 1 Conv=0.24D-09 -V/T= 0.9942 Range of M.O.s used for correlation: 1 24 NBasis= 24 NAE= 14 NBE= 14 NFC= 0 NFV= 0 NROrb= 24 NOA= 14 NOB= 14 NVA= 10 NVB= 10 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871704. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 30. LinEq1: Iter= 0 NonCon= 30 RMS=3.88D-01 Max=3.59D+00 NDo= 30 AX will form 30 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=6.38D-02 Max=3.12D-01 NDo= 30 LinEq1: Iter= 2 NonCon= 30 RMS=8.76D-03 Max=4.05D-02 NDo= 30 LinEq1: Iter= 3 NonCon= 30 RMS=1.11D-03 Max=5.99D-03 NDo= 30 LinEq1: Iter= 4 NonCon= 30 RMS=1.30D-04 Max=5.31D-04 NDo= 30 LinEq1: Iter= 5 NonCon= 30 RMS=1.44D-05 Max=6.83D-05 NDo= 30 LinEq1: Iter= 6 NonCon= 30 RMS=1.23D-06 Max=6.41D-06 NDo= 30 LinEq1: Iter= 7 NonCon= 12 RMS=1.47D-07 Max=8.16D-07 NDo= 30 LinEq1: Iter= 8 NonCon= 1 RMS=1.12D-08 Max=4.93D-08 NDo= 30 LinEq1: Iter= 9 NonCon= 0 RMS=9.31D-10 Max=4.35D-09 NDo= 30 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 30.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18425 -1.07426 -0.98211 -0.88862 -0.81687 Alpha occ. eigenvalues -- -0.66271 -0.63584 -0.58498 -0.58054 -0.51005 Alpha occ. eigenvalues -- -0.49661 -0.47081 -0.46536 -0.32466 Alpha virt. eigenvalues -- 0.02392 0.04733 0.06925 0.09753 0.14993 Alpha virt. eigenvalues -- 0.16274 0.17401 0.18075 0.19872 0.20033 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18425 -1.07426 -0.98211 -0.88862 -0.81687 1 1 C 1S 0.32631 0.00000 -0.42033 0.48790 0.00000 2 1PX -0.19684 0.00000 -0.02628 0.12664 0.00000 3 1PY 0.00000 0.24450 0.00000 0.00000 0.29840 4 1PZ -0.00003 0.00000 0.00003 0.00004 0.00000 5 2 C 1S 0.30219 -0.15621 0.46797 0.20703 0.35757 6 1PX 0.18258 -0.14612 -0.06702 -0.16018 -0.01292 7 1PY 0.07676 0.11866 0.13143 0.21932 -0.26203 8 1PZ -0.00001 0.00001 0.00000 0.00004 -0.00001 9 3 C 1S 0.30219 0.15621 0.46797 0.20703 -0.35757 10 1PX 0.18258 0.14612 -0.06702 -0.16018 0.01292 11 1PY -0.07676 0.11866 -0.13143 -0.21931 -0.26203 12 1PZ -0.00001 -0.00001 0.00000 0.00004 0.00001 13 4 H 1S 0.09992 0.00000 -0.19033 0.25354 0.00000 14 5 H 1S 0.06456 -0.06338 0.19136 0.07323 0.27379 15 6 H 1S 0.06456 0.06338 0.19136 0.07323 -0.27379 16 7 H 1S 0.09993 0.00000 -0.19030 0.25355 0.00000 17 8 O 1S 0.48034 0.62731 -0.15173 -0.36167 0.13901 18 1PX -0.07038 -0.06776 -0.26712 0.16036 0.40037 19 1PY -0.21679 -0.09025 0.05779 -0.17370 -0.06491 20 1PZ 0.00004 0.00004 -0.00001 0.00004 0.00000 21 9 O 1S 0.48035 -0.62731 -0.15173 -0.36167 -0.13901 22 1PX -0.07038 0.06776 -0.26712 0.16036 -0.40037 23 1PY 0.21679 -0.09025 -0.05778 0.17370 -0.06491 24 1PZ 0.00004 -0.00004 -0.00001 0.00004 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -0.66271 -0.63584 -0.58498 -0.58054 -0.51005 1 1 C 1S 0.12175 0.00006 -0.15412 0.00000 -0.07256 2 1PX 0.32910 -0.00001 -0.33058 0.00000 0.40823 3 1PY 0.00000 0.00000 0.00000 0.37324 -0.00001 4 1PZ 0.00007 0.59814 0.00017 0.00000 0.00017 5 2 C 1S 0.10197 -0.00004 0.01665 -0.19203 0.04041 6 1PX -0.26833 0.00019 -0.32703 0.33119 0.09700 7 1PY -0.29006 -0.00014 0.22284 0.13391 0.42774 8 1PZ 0.00003 0.21977 0.00020 -0.00007 -0.00004 9 3 C 1S 0.10197 -0.00004 0.01664 0.19203 0.04041 10 1PX -0.26832 0.00019 -0.32702 -0.33120 0.09699 11 1PY 0.29007 0.00014 -0.22284 0.13391 -0.42775 12 1PZ 0.00003 0.21977 0.00020 0.00007 -0.00004 13 4 H 1S 0.18059 -0.32906 -0.20774 0.00000 0.12904 14 5 H 1S 0.30211 -0.00003 0.04843 -0.33248 -0.26280 15 6 H 1S 0.30211 -0.00003 0.04842 0.33248 -0.26280 16 7 H 1S 0.18057 0.32923 -0.20744 0.00000 0.12912 17 8 O 1S 0.18858 -0.00010 0.17696 -0.08021 0.14002 18 1PX 0.04385 -0.00022 0.44624 0.36629 0.00740 19 1PY 0.33247 0.00003 0.02674 -0.12129 0.33861 20 1PZ 0.00001 0.40556 0.00020 0.00012 -0.00005 21 9 O 1S 0.18858 -0.00010 0.17696 0.08022 0.14002 22 1PX 0.04385 -0.00022 0.44625 -0.36628 0.00740 23 1PY -0.33248 -0.00003 -0.02674 -0.12129 -0.33860 24 1PZ 0.00001 0.40556 0.00020 -0.00012 -0.00005 11 12 13 14 15 O O O O V Eigenvalues -- -0.49661 -0.47081 -0.46536 -0.32466 0.02392 1 1 C 1S 0.00000 -0.00003 0.00000 0.00000 0.00000 2 1PX -0.00001 0.00016 0.00000 0.00001 0.00000 3 1PY -0.23895 0.00000 -0.00013 0.00000 0.00027 4 1PZ 0.00000 -0.41902 -0.00001 -0.13245 0.00000 5 2 C 1S 0.07713 0.00002 0.00007 0.00000 -0.00001 6 1PX 0.19896 0.00012 0.00001 -0.00004 -0.00001 7 1PY 0.03520 0.00002 0.00001 0.00002 0.00005 8 1PZ 0.00009 0.47731 -0.20220 -0.47308 0.67758 9 3 C 1S -0.07713 0.00002 -0.00007 0.00000 0.00001 10 1PX -0.19896 0.00012 -0.00001 -0.00004 0.00001 11 1PY 0.03521 -0.00002 0.00001 -0.00002 0.00005 12 1PZ -0.00009 0.47730 0.20223 -0.47308 -0.67758 13 4 H 1S 0.00000 0.30740 0.00001 0.16685 0.00000 14 5 H 1S -0.08375 -0.00004 0.00002 -0.00001 0.00004 15 6 H 1S 0.08376 -0.00004 -0.00003 -0.00001 -0.00004 16 7 H 1S 0.00000 -0.30740 -0.00001 -0.16691 0.00000 17 8 O 1S 0.19796 -0.00001 0.00007 -0.00001 -0.00007 18 1PX 0.13546 -0.00003 0.00002 0.00003 -0.00003 19 1PY 0.60010 0.00006 0.00044 0.00005 0.00013 20 1PZ -0.00042 0.29981 0.67758 0.48946 0.20222 21 9 O 1S -0.19797 -0.00001 -0.00007 -0.00001 0.00007 22 1PX -0.13545 -0.00003 -0.00002 0.00003 0.00003 23 1PY 0.60011 -0.00006 0.00044 -0.00005 0.00013 24 1PZ 0.00042 0.29985 -0.67757 0.48946 -0.20222 16 17 18 19 20 V V V V V Eigenvalues -- 0.04733 0.06925 0.09753 0.14993 0.16274 1 1 C 1S 0.00000 -0.31347 -0.27216 0.00000 0.00000 2 1PX 0.00001 0.45036 0.45309 0.00000 0.00000 3 1PY 0.66757 0.00000 0.00000 0.43647 -0.12388 4 1PZ 0.00000 0.00012 0.00009 0.00000 0.00000 5 2 C 1S -0.10356 -0.14898 0.12562 0.32253 0.43188 6 1PX -0.28691 -0.30252 0.35453 0.33579 -0.20784 7 1PY 0.16579 0.09424 -0.10653 -0.05503 0.45065 8 1PZ -0.00019 0.00003 -0.00004 -0.00008 0.00002 9 3 C 1S 0.10356 -0.14898 0.12562 -0.32253 -0.43188 10 1PX 0.28691 -0.30253 0.35453 -0.33578 0.20785 11 1PY 0.16578 -0.09424 0.10652 -0.05503 0.45064 12 1PZ 0.00019 0.00003 -0.00005 0.00008 -0.00002 13 4 H 1S 0.00000 0.08653 -0.06825 0.00000 0.00000 14 5 H 1S 0.12362 0.00905 0.13960 -0.09888 -0.21142 15 6 H 1S -0.12362 0.00905 0.13960 0.09888 0.21142 16 7 H 1S 0.00000 0.08649 -0.06814 0.00000 0.00000 17 8 O 1S -0.19798 0.16550 -0.02439 0.02994 -0.02507 18 1PX -0.02113 -0.15228 0.40085 -0.41738 0.08914 19 1PY 0.31895 -0.41075 -0.14860 0.00788 -0.07906 20 1PZ -0.00018 0.00007 0.00000 -0.00001 0.00000 21 9 O 1S 0.19798 0.16550 -0.02439 -0.02994 0.02507 22 1PX 0.02113 -0.15227 0.40085 0.41738 -0.08914 23 1PY 0.31895 0.41075 0.14860 0.00787 -0.07906 24 1PZ 0.00018 0.00007 0.00000 0.00001 0.00000 21 22 23 24 V V V V Eigenvalues -- 0.17401 0.18075 0.19872 0.20033 1 1 C 1S -0.50722 -0.00008 0.00000 0.07318 2 1PX -0.38851 -0.00021 0.00000 -0.03506 3 1PY 0.00000 0.00000 0.05725 0.00000 4 1PZ -0.00020 0.67016 0.00000 -0.00010 5 2 C 1S -0.00078 -0.00003 0.06035 -0.31071 6 1PX 0.06057 0.00006 -0.30155 0.16519 7 1PY -0.00449 0.00003 -0.40557 0.30288 8 1PZ -0.00002 0.00879 0.00003 -0.00001 9 3 C 1S -0.00078 -0.00003 -0.06038 -0.31071 10 1PX 0.06057 0.00006 0.30156 0.16516 11 1PY 0.00448 -0.00003 -0.40560 -0.30284 12 1PZ -0.00002 0.00879 -0.00003 -0.00001 13 4 H 1S 0.53315 0.51903 0.00000 -0.02603 14 5 H 1S 0.04322 0.00009 -0.48341 0.51938 15 6 H 1S 0.04322 0.00009 0.48346 0.51934 16 7 H 1S 0.53331 -0.51889 0.00000 -0.02591 17 8 O 1S -0.03113 -0.00001 -0.02843 -0.00189 18 1PX 0.07028 0.00004 0.00124 -0.08975 19 1PY 0.00986 0.00000 0.06904 0.05187 20 1PZ 0.00002 -0.07777 -0.00001 0.00002 21 9 O 1S -0.03113 -0.00001 0.02843 -0.00189 22 1PX 0.07028 0.00004 -0.00124 -0.08975 23 1PY -0.00986 0.00000 0.06904 -0.05188 24 1PZ 0.00002 -0.07777 0.00001 0.00002 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.13009 2 1PX 0.13999 0.87943 3 1PY 0.00000 0.00000 0.69046 4 1PZ 0.00004 -0.00007 0.00000 1.10178 5 2 C 1S 0.01966 -0.00203 -0.04319 -0.00001 1.12113 6 1PX 0.04059 0.00987 0.07298 -0.00001 -0.13657 7 1PY -0.04778 0.02940 -0.01522 0.00002 -0.02742 8 1PZ -0.00002 0.00000 -0.00004 -0.01178 0.00002 9 3 C 1S 0.01966 -0.00203 0.04319 -0.00001 0.34080 10 1PX 0.04059 0.00987 -0.07298 -0.00001 -0.01639 11 1PY 0.04778 -0.02940 -0.01522 -0.00002 -0.51350 12 1PZ -0.00002 0.00000 0.00004 -0.01178 0.00001 13 4 H 1S 0.56184 0.39656 0.00000 -0.69547 0.02761 14 5 H 1S 0.04949 -0.06466 -0.07576 -0.00002 0.62080 15 6 H 1S 0.04949 -0.06466 0.07576 -0.00002 -0.03993 16 7 H 1S 0.56185 0.39619 0.00000 0.69567 0.02759 17 8 O 1S 0.05918 -0.15129 0.23523 -0.00004 0.01899 18 1PX 0.20716 -0.17777 0.41450 -0.00008 -0.01403 19 1PY -0.33599 0.51592 -0.46021 0.00014 0.06813 20 1PZ 0.00005 -0.00008 0.00014 0.10424 0.00000 21 9 O 1S 0.05918 -0.15129 -0.23523 -0.00004 0.08945 22 1PX 0.20716 -0.17778 -0.41450 -0.00008 -0.38946 23 1PY 0.33599 -0.51593 -0.46020 -0.00014 0.17374 24 1PZ 0.00005 -0.00008 -0.00014 0.10424 0.00005 6 7 8 9 10 6 1PX 0.84526 7 1PY 0.10785 0.97987 8 1PZ 0.00004 -0.00002 1.08163 9 3 C 1S -0.01638 0.51350 0.00001 1.12113 10 1PX 0.16208 -0.04176 0.00007 -0.13657 0.84526 11 1PY 0.04175 -0.57223 0.00000 0.02742 -0.10785 12 1PZ 0.00007 0.00000 0.91806 0.00002 0.00004 13 4 H 1S 0.04470 -0.01033 -0.00912 0.02761 0.04470 14 5 H 1S -0.51243 -0.53962 0.00004 -0.03993 -0.02820 15 6 H 1S -0.02820 -0.03270 0.00001 0.62080 -0.51242 16 7 H 1S 0.04466 -0.01031 0.00912 0.02759 0.04466 17 8 O 1S -0.03945 0.03295 0.00002 0.08945 0.28311 18 1PX -0.04925 0.05084 0.00001 -0.38946 -0.66121 19 1PY 0.02502 0.03679 -0.00004 -0.17373 -0.34799 20 1PZ -0.00005 0.00001 -0.27267 0.00005 0.00013 21 9 O 1S 0.28311 -0.10401 -0.00005 0.01899 -0.03945 22 1PX -0.66120 0.28737 0.00009 -0.01403 -0.04925 23 1PY 0.34800 0.00794 -0.00007 -0.06813 -0.02502 24 1PZ 0.00013 -0.00004 0.27540 0.00000 -0.00005 11 12 13 14 15 11 1PY 0.97987 12 1PZ 0.00002 1.08163 13 4 H 1S 0.01033 -0.00912 0.86707 14 5 H 1S 0.03270 0.00001 -0.00165 0.81072 15 6 H 1S 0.53963 0.00004 -0.00165 0.02458 0.81072 16 7 H 1S 0.01031 0.00912 -0.05565 -0.00164 -0.00164 17 8 O 1S 0.10400 -0.00005 0.00113 0.02525 -0.00831 18 1PX -0.28736 0.00009 0.00141 -0.06044 0.01642 19 1PY 0.00795 0.00007 0.04299 -0.04978 0.03817 20 1PZ 0.00004 0.27540 0.08070 0.00001 -0.00003 21 9 O 1S -0.03295 0.00002 0.00113 -0.00831 0.02525 22 1PX -0.05083 0.00001 0.00141 0.01642 -0.06044 23 1PY 0.03679 0.00004 -0.04299 -0.03817 0.04978 24 1PZ -0.00001 -0.27267 0.08070 -0.00003 0.00001 16 17 18 19 20 16 7 H 1S 0.86709 17 8 O 1S 0.00115 1.85902 18 1PX 0.00140 0.09516 1.24107 19 1PY 0.04298 0.25530 0.03594 1.38722 20 1PZ -0.08074 -0.00006 0.00002 0.00012 1.90612 21 9 O 1S 0.00115 0.02514 0.05283 0.00374 0.00002 22 1PX 0.00140 0.05283 -0.02853 -0.03201 0.00003 23 1PY -0.04298 -0.00374 0.03201 0.16155 0.00000 24 1PZ -0.08074 0.00002 0.00003 0.00000 0.06969 21 22 23 24 21 9 O 1S 1.85902 22 1PX 0.09516 1.24107 23 1PY -0.25530 -0.03594 1.38722 24 1PZ -0.00006 0.00002 -0.00012 1.90612 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.13009 2 1PX 0.00000 0.87943 3 1PY 0.00000 0.00000 0.69046 4 1PZ 0.00000 0.00000 0.00000 1.10178 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12113 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 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 0.84526 7 1PY 0.00000 0.97987 8 1PZ 0.00000 0.00000 1.08163 9 3 C 1S 0.00000 0.00000 0.00000 1.12113 10 1PX 0.00000 0.00000 0.00000 0.00000 0.84526 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 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 0.97987 12 1PZ 0.00000 1.08163 13 4 H 1S 0.00000 0.00000 0.86707 14 5 H 1S 0.00000 0.00000 0.00000 0.81072 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.81072 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 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 7 H 1S 0.86709 17 8 O 1S 0.00000 1.85902 18 1PX 0.00000 0.00000 1.24107 19 1PY 0.00000 0.00000 0.00000 1.38722 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.90612 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 1.85902 22 1PX 0.00000 1.24107 23 1PY 0.00000 0.00000 1.38722 24 1PZ 0.00000 0.00000 0.00000 1.90612 Gross orbital populations: 1 1 1 C 1S 1.13009 2 1PX 0.87943 3 1PY 0.69046 4 1PZ 1.10178 5 2 C 1S 1.12113 6 1PX 0.84526 7 1PY 0.97987 8 1PZ 1.08163 9 3 C 1S 1.12113 10 1PX 0.84526 11 1PY 0.97987 12 1PZ 1.08163 13 4 H 1S 0.86707 14 5 H 1S 0.81072 15 6 H 1S 0.81072 16 7 H 1S 0.86709 17 8 O 1S 1.85902 18 1PX 1.24107 19 1PY 1.38722 20 1PZ 1.90612 21 9 O 1S 1.85902 22 1PX 1.24107 23 1PY 1.38722 24 1PZ 1.90612 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.801755 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.027892 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.027893 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.867065 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.810720 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.810719 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 O 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 C 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 7 H 0.867088 0.000000 0.000000 8 O 0.000000 6.393434 0.000000 9 O 0.000000 0.000000 6.393434 Mulliken charges: 1 1 C 0.198245 2 C -0.027892 3 C -0.027893 4 H 0.132935 5 H 0.189280 6 H 0.189281 7 H 0.132912 8 O -0.393434 9 O -0.393434 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.464091 2 C 0.161388 3 C 0.161388 8 O -0.393434 9 O -0.393434 APT charges: 1 1 C 0.360900 2 C 0.081494 3 C 0.081493 4 H 0.094040 5 H 0.236855 6 H 0.236855 7 H 0.093999 8 O -0.592816 9 O -0.592816 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.548940 2 C 0.318349 3 C 0.318348 8 O -0.592816 9 O -0.592816 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3994 Y= 0.0000 Z= 0.0009 Tot= 0.3994 N-N= 1.171049633954D+02 E-N=-1.997924684276D+02 KE=-1.523817185009D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.184255 -0.968087 2 O -1.074264 -0.819342 3 O -0.982107 -0.883970 4 O -0.888621 -0.756479 5 O -0.816867 -0.678322 6 O -0.662709 -0.555661 7 O -0.635837 -0.525304 8 O -0.584978 -0.417103 9 O -0.580538 -0.466712 10 O -0.510051 -0.395745 11 O -0.496608 -0.284962 12 O -0.470814 -0.400943 13 O -0.465364 -0.252169 14 O -0.324661 -0.214286 15 V 0.023916 -0.208826 16 V 0.047326 -0.141160 17 V 0.069250 -0.101577 18 V 0.097526 -0.085602 19 V 0.149929 -0.060877 20 V 0.162739 -0.154353 21 V 0.174009 -0.233485 22 V 0.180753 -0.205804 23 V 0.198723 -0.178636 24 V 0.200333 -0.206314 Total kinetic energy from orbitals=-1.523817185009D+01 Exact polarizability: 32.809 0.000 47.197 -0.001 0.000 11.153 Approx polarizability: 25.495 0.000 38.690 -0.001 0.000 6.710 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 --- -8.0073 -4.6767 -0.0663 -0.0005 0.0755 5.3900 Low frequencies --- 214.8560 404.9420 695.5212 Diagonal vibrational polarizability: 4.3761162 5.1851154 21.6592146 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 214.8535 404.9420 695.5212 Red. masses -- 2.8368 2.9000 6.8730 Frc consts -- 0.0772 0.2802 1.9589 IR Inten -- 31.2761 0.0000 0.7703 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.20 0.00 0.00 0.00 -0.28 0.00 0.00 2 6 0.00 0.00 0.11 0.00 0.00 0.24 0.20 -0.02 0.00 3 6 0.00 0.00 0.11 0.00 0.00 -0.24 0.20 0.02 0.00 4 1 0.42 0.00 0.46 0.00 0.06 0.00 -0.36 0.00 -0.03 5 1 0.00 0.00 0.21 0.00 0.00 0.65 -0.20 0.34 0.00 6 1 0.00 0.00 0.21 0.00 0.00 -0.65 -0.20 -0.34 0.00 7 1 -0.42 0.00 0.46 0.00 -0.06 0.00 -0.36 0.00 0.03 8 8 0.00 0.00 -0.20 0.00 0.00 0.15 -0.01 0.37 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 -- 793.5328 797.9337 826.3298 Red. masses -- 1.5053 8.3742 1.1867 Frc consts -- 0.5585 3.1414 0.4774 IR Inten -- 0.0000 5.4785 81.1425 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 -0.15 0.28 0.33 0.00 0.00 0.00 0.09 3 6 0.00 0.00 0.15 -0.28 0.33 0.00 0.00 0.00 0.09 4 1 0.00 0.01 0.00 0.00 0.10 0.00 0.01 0.00 -0.01 5 1 0.00 0.00 0.69 0.31 0.30 0.00 0.00 0.00 -0.70 6 1 0.00 0.00 -0.69 -0.31 0.30 0.00 0.00 0.00 -0.70 7 1 0.00 -0.01 0.00 0.00 0.10 0.00 -0.01 0.00 -0.01 8 8 0.00 0.00 -0.01 -0.23 -0.17 0.00 0.00 0.00 -0.02 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 -- 977.8181 987.9885 1023.4744 Red. masses -- 2.3041 1.4896 1.0389 Frc consts -- 1.2980 0.8567 0.6412 IR Inten -- 80.0619 2.8889 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.24 0.00 0.00 0.00 0.19 0.00 0.00 0.00 2 6 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 3 6 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 4 1 0.00 0.36 0.00 -0.64 0.00 -0.27 0.00 0.71 0.00 5 1 -0.42 0.38 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.42 0.38 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.00 0.36 0.00 0.64 0.00 -0.27 0.00 -0.71 0.00 8 8 -0.01 -0.15 0.00 0.00 0.00 -0.05 0.00 0.00 -0.03 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 -- 1046.4068 1047.0506 1121.2415 Red. masses -- 2.1191 6.3963 2.4816 Frc consts -- 1.3671 4.1316 1.8381 IR Inten -- 27.0220 56.8407 2.3821 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.00 0.00 0.00 0.27 0.00 0.12 0.00 0.00 2 6 -0.03 0.02 0.00 0.35 0.00 0.00 -0.16 -0.01 0.00 3 6 -0.03 -0.02 0.00 -0.35 0.00 0.00 -0.16 0.01 0.00 4 1 0.24 0.00 0.02 0.00 -0.36 0.00 0.15 0.00 0.04 5 1 -0.46 0.43 0.00 0.37 -0.13 0.00 0.37 -0.53 0.00 6 1 -0.46 -0.43 0.00 -0.37 -0.13 0.00 0.37 0.53 0.00 7 1 0.24 0.00 -0.02 0.00 -0.35 0.00 0.15 0.00 -0.04 8 8 -0.07 0.06 0.00 0.25 -0.07 0.00 0.04 0.15 0.00 9 8 -0.07 -0.06 0.00 -0.25 -0.07 0.00 0.04 -0.15 0.00 13 14 15 A A A Frequencies -- 1180.9059 1197.8017 1284.4978 Red. masses -- 3.2611 1.2770 1.1294 Frc consts -- 2.6795 1.0794 1.0979 IR Inten -- 145.9052 2.6010 3.2964 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 0.00 0.00 0.00 0.01 0.00 -0.09 0.00 0.00 2 6 0.17 0.00 0.00 -0.07 0.05 0.00 0.03 0.00 0.00 3 6 0.17 0.00 0.00 0.07 0.05 0.00 0.03 0.00 0.00 4 1 -0.10 0.00 -0.11 0.00 0.42 0.00 0.57 0.00 0.41 5 1 0.52 -0.35 0.00 0.40 -0.39 0.00 0.04 -0.02 0.00 6 1 0.52 0.35 0.00 -0.40 -0.39 0.00 0.04 0.02 0.00 7 1 -0.10 0.00 0.11 0.00 0.42 0.00 0.57 0.00 -0.41 8 8 -0.21 0.00 0.00 0.04 -0.05 0.00 -0.03 0.00 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 -- 1306.9580 1698.7657 2659.4388 Red. masses -- 1.6710 7.5792 1.0965 Frc consts -- 1.6817 12.8867 4.5691 IR Inten -- 27.0301 18.4271 39.0194 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.15 0.00 -0.03 0.00 0.00 0.00 0.00 -0.09 2 6 0.09 -0.06 0.00 -0.02 0.55 0.00 0.00 0.00 0.00 3 6 -0.09 -0.06 0.00 -0.02 -0.55 0.00 0.00 0.00 0.00 4 1 0.00 0.63 0.00 -0.02 0.00 0.02 -0.40 0.00 0.58 5 1 -0.19 0.19 0.00 0.38 0.24 0.00 0.00 0.00 0.00 6 1 0.19 0.19 0.00 0.38 -0.24 0.00 0.00 0.00 0.00 7 1 0.00 0.63 0.00 -0.02 0.00 -0.02 0.40 0.00 0.58 8 8 0.06 0.05 0.00 0.00 0.02 0.00 0.00 0.00 0.00 9 8 -0.06 0.05 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 19 20 21 A A A Frequencies -- 2696.9329 2770.6332 2784.4225 Red. masses -- 1.0397 1.0757 1.0954 Frc consts -- 4.4557 4.8653 5.0039 IR Inten -- 32.7545 236.8193 131.2974 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.03 -0.04 0.00 -0.04 -0.05 0.00 3 6 0.00 0.00 0.00 0.03 -0.04 0.00 -0.04 0.05 0.00 4 1 0.37 0.00 -0.60 0.00 0.00 0.00 -0.01 0.00 0.02 5 1 0.02 0.02 0.00 0.49 0.51 0.00 0.49 0.51 0.00 6 1 0.02 -0.02 0.00 -0.49 0.51 0.00 0.49 -0.51 0.00 7 1 0.37 0.00 0.60 0.00 0.00 0.00 -0.01 0.00 -0.02 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 8 and mass 15.99491 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 -- 207.82519 215.62525 410.91058 X 0.00002 1.00000 0.00000 Y 1.00000 -0.00002 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.41676 0.40169 0.21079 Rotational constants (GHZ): 8.68394 8.36980 4.39205 Zero-point vibrational energy 164590.9 (Joules/Mol) 39.33817 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 309.13 582.62 1000.70 1141.72 1148.05 (Kelvin) 1188.90 1406.86 1421.49 1472.55 1505.54 1506.47 1613.21 1699.06 1723.37 1848.10 1880.42 2444.14 3826.33 3880.28 3986.32 4006.16 Zero-point correction= 0.062689 (Hartree/Particle) Thermal correction to Energy= 0.066966 Thermal correction to Enthalpy= 0.067910 Thermal correction to Gibbs Free Energy= 0.035755 Sum of electronic and zero-point Energies= -0.025342 Sum of electronic and thermal Energies= -0.021065 Sum of electronic and thermal Enthalpies= -0.020121 Sum of electronic and thermal Free Energies= -0.052276 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 42.022 14.830 67.676 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.425 Vibrational 40.244 8.868 4.512 Vibration 1 0.645 1.818 2.002 Vibration 2 0.770 1.459 0.945 Q Log10(Q) Ln(Q) Total Bot 0.357929D-16 -16.446203 -37.868782 Total V=0 0.244816D+13 12.388840 28.526359 Vib (Bot) 0.306713D-28 -28.513267 -65.654224 Vib (Bot) 1 0.922610D+00 -0.034982 -0.080548 Vib (Bot) 2 0.438555D+00 -0.357976 -0.824270 Vib (V=0) 0.209786D+01 0.321776 0.740917 Vib (V=0) 1 0.154939D+01 0.190159 0.437858 Vib (V=0) 2 0.116508D+01 0.066355 0.152789 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.485757D+05 4.686419 10.790878 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000182176 0.000000092 0.000009209 2 6 0.000125152 0.000043685 0.000001797 3 6 0.000124935 -0.000044563 0.000001879 4 1 0.000035837 0.000000043 -0.000002932 5 1 0.000014590 -0.000027301 0.000000811 6 1 0.000014930 0.000027654 0.000000848 7 1 0.000036346 0.000000059 0.000002635 8 8 -0.000267413 -0.000134433 -0.000007163 9 8 -0.000266552 0.000134764 -0.000007083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267413 RMS 0.000096592 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000190626 RMS 0.000059241 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00541 0.00919 0.02380 0.02709 0.05657 Eigenvalues --- 0.07580 0.07802 0.08285 0.08828 0.09282 Eigenvalues --- 0.18556 0.23976 0.25103 0.25629 0.27025 Eigenvalues --- 0.27871 0.30423 0.33134 0.34784 0.43300 Eigenvalues --- 0.69001 Angle between quadratic step and forces= 42.28 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025917 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07402 0.00002 0.00000 -0.00004 -0.00004 2.07398 R2 2.07403 0.00002 0.00000 -0.00005 -0.00005 2.07398 R3 2.75591 0.00019 0.00000 0.00064 0.00064 2.75655 R4 2.75591 0.00019 0.00000 0.00064 0.00064 2.75655 R5 2.54261 0.00001 0.00000 0.00005 0.00005 2.54266 R6 2.01898 -0.00003 0.00000 -0.00006 -0.00006 2.01892 R7 2.65159 -0.00013 0.00000 -0.00048 -0.00048 2.65111 R8 2.01898 -0.00003 0.00000 -0.00007 -0.00007 2.01892 R9 2.65159 -0.00013 0.00000 -0.00048 -0.00048 2.65111 A1 2.03339 -0.00003 0.00000 -0.00020 -0.00020 2.03320 A2 1.89212 0.00002 0.00000 0.00011 0.00011 1.89223 A3 1.89212 0.00002 0.00000 0.00011 0.00011 1.89223 A4 1.89214 0.00002 0.00000 0.00008 0.00008 1.89223 A5 1.89214 0.00002 0.00000 0.00008 0.00008 1.89223 A6 1.85399 -0.00006 0.00000 -0.00019 -0.00019 1.85380 A7 2.38579 -0.00004 0.00000 -0.00038 -0.00038 2.38541 A8 1.93033 0.00006 0.00000 0.00020 0.00020 1.93053 A9 1.96707 -0.00002 0.00000 0.00018 0.00018 1.96725 A10 2.38579 -0.00004 0.00000 -0.00038 -0.00038 2.38541 A11 1.93033 0.00006 0.00000 0.00020 0.00020 1.93053 A12 1.96707 -0.00002 0.00000 0.00018 0.00018 1.96725 A13 1.85507 -0.00003 0.00000 -0.00010 -0.00010 1.85496 A14 1.85507 -0.00003 0.00000 -0.00010 -0.00010 1.85496 D1 2.03072 0.00000 0.00000 -0.00031 -0.00031 2.03041 D2 -2.02998 -0.00001 0.00000 -0.00043 -0.00043 -2.03041 D3 0.00039 0.00000 0.00000 -0.00039 -0.00039 0.00000 D4 -2.03072 0.00000 0.00000 0.00031 0.00031 -2.03041 D5 2.02998 0.00001 0.00000 0.00043 0.00043 2.03041 D6 -0.00039 0.00000 0.00000 0.00039 0.00039 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -3.14156 0.00000 0.00000 -0.00004 -0.00004 3.14159 D9 3.14156 0.00000 0.00000 0.00003 0.00003 -3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00025 0.00000 0.00000 -0.00025 -0.00025 0.00000 D12 -3.14137 0.00000 0.00000 -0.00022 -0.00022 3.14159 D13 -0.00025 0.00000 0.00000 0.00025 0.00025 0.00000 D14 3.14137 0.00000 0.00000 0.00022 0.00022 -3.14159 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.000688 0.001800 YES RMS Displacement 0.000259 0.001200 YES Predicted change in Energy=-2.286500D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.0975 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0975 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4584 -DE/DX = 0.0002 ! ! R4 R(1,9) 1.4584 -DE/DX = 0.0002 ! ! R5 R(2,3) 1.3455 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0684 -DE/DX = 0.0 ! ! R7 R(2,9) 1.4032 -DE/DX = -0.0001 ! ! R8 R(3,6) 1.0684 -DE/DX = 0.0 ! ! R9 R(3,8) 1.4032 -DE/DX = -0.0001 ! ! A1 A(4,1,7) 116.5048 -DE/DX = 0.0 ! ! A2 A(4,1,8) 108.4104 -DE/DX = 0.0 ! ! A3 A(4,1,9) 108.4105 -DE/DX = 0.0 ! ! A4 A(7,1,8) 108.4119 -DE/DX = 0.0 ! ! A5 A(7,1,9) 108.4119 -DE/DX = 0.0 ! ! A6 A(8,1,9) 106.2257 -DE/DX = -0.0001 ! ! A7 A(3,2,5) 136.6957 -DE/DX = 0.0 ! ! A8 A(3,2,9) 110.5997 -DE/DX = 0.0001 ! ! A9 A(5,2,9) 112.7047 -DE/DX = 0.0 ! ! A10 A(2,3,6) 136.6956 -DE/DX = 0.0 ! ! A11 A(2,3,8) 110.5997 -DE/DX = 0.0001 ! ! A12 A(6,3,8) 112.7046 -DE/DX = 0.0 ! ! A13 A(1,8,3) 106.2874 -DE/DX = 0.0 ! ! A14 A(1,9,2) 106.2875 -DE/DX = 0.0 ! ! D1 D(4,1,8,3) 116.3519 -DE/DX = 0.0 ! ! D2 D(7,1,8,3) -116.3094 -DE/DX = 0.0 ! ! D3 D(9,1,8,3) 0.0224 -DE/DX = 0.0 ! ! D4 D(4,1,9,2) -116.3519 -DE/DX = 0.0 ! ! D5 D(7,1,9,2) 116.3095 -DE/DX = 0.0 ! ! D6 D(8,1,9,2) -0.0224 -DE/DX = 0.0 ! ! D7 D(5,2,3,6) 0.0001 -DE/DX = 0.0 ! ! D8 D(5,2,3,8) 180.0021 -DE/DX = 0.0 ! ! D9 D(9,2,3,6) -180.002 -DE/DX = 0.0 ! ! D10 D(9,2,3,8) 0.0001 -DE/DX = 0.0 ! ! D11 D(3,2,9,1) 0.0143 -DE/DX = 0.0 ! ! D12 D(5,2,9,1) 180.0128 -DE/DX = 0.0 ! ! D13 D(2,3,8,1) -0.0144 -DE/DX = 0.0 ! ! D14 D(6,3,8,1) -180.0129 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-264|Freq|RPM6|ZDO|C3H4O2|JH6415|06-Feb-2018 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Tit le Card Required||0,1|C,-1.4860681,-0.20123839,0.|C,-3.6748881,0.47150 061,0.000087|C,-3.6748831,-0.87399139,0.000086|H,-0.9083341,-0.2012363 9,0.933159|H,-4.4076771,1.24899361,0.000026|H,-4.4076671,-1.65149039,0 .000023|H,-0.9088131,-0.20123639,-0.933457|O,-2.3614351,-1.36767139,0. 000245|O,-2.3614441,0.96518861,0.000245||Version=EM64W-G09RevD.01|Stat e=1-A|HF=-0.0880311|RMSD=2.376e-010|RMSF=9.659e-005|ZeroPoint=0.062689 4|Thermal=0.066966|Dipole=-0.1571414,0.,-0.000338|DipoleDeriv=0.539569 9,0.0000003,-0.0002243,0.0000007,0.3744727,0.,-0.0002303,-0.0000005,0. 1686564,0.3549089,0.7807394,0.0000435,0.5198501,0.016133,0.0000178,0.0 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HORACE WALPOLE Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 11:18:45 2018.