Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11768. 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 31-Oct-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\ja1915\13Dioxoleoptimisation.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,noeigen) freq pm6 geom=connectivity integral=grid=ultraf ine pop=full gfprint ---------------------------------------------------------------------- 1/10=4,11=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=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=4,11=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 -1.50376 0.05639 0. C 0.0181 0.05639 0. C -0.74087 2.39382 -0.13319 H -1.89572 -0.54605 -0.85751 H 0.40673 -0.47821 -0.90328 H -0.77655 3.13989 0.6998 H -0.70175 2.97141 -1.09092 O -1.97297 1.50071 -0.10359 O 0.48687 1.50426 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5219 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.1189 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.5222 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.1193 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.5219 calculate D2E/DX2 analytically ! ! R6 R(3,6) 1.1188 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.1191 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.522 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.522 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 110.5067 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 107.9539 calculate D2E/DX2 analytically ! ! A3 A(4,1,8) 110.5339 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 110.3173 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 107.9403 calculate D2E/DX2 analytically ! ! A6 A(5,2,9) 110.332 calculate D2E/DX2 analytically ! ! A7 A(6,3,7) 107.1046 calculate D2E/DX2 analytically ! ! A8 A(6,3,8) 110.5486 calculate D2E/DX2 analytically ! ! A9 A(6,3,9) 110.5072 calculate D2E/DX2 analytically ! ! A10 A(7,3,8) 110.3522 calculate D2E/DX2 analytically ! ! A11 A(7,3,9) 110.3864 calculate D2E/DX2 analytically ! ! A12 A(8,3,9) 107.9592 calculate D2E/DX2 analytically ! ! A13 A(1,8,3) 107.9735 calculate D2E/DX2 analytically ! ! A14 A(2,9,3) 107.9138 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) 4.4713 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,9) 125.0901 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,5) -116.5164 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 4.1024 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,3) -1.3604 calculate D2E/DX2 analytically ! ! D6 D(4,1,8,3) -122.3312 calculate D2E/DX2 analytically ! ! D7 D(1,2,9,3) -5.2768 calculate D2E/DX2 analytically ! ! D8 D(5,2,9,3) 115.3328 calculate D2E/DX2 analytically ! ! D9 D(6,3,8,1) -122.8844 calculate D2E/DX2 analytically ! ! D10 D(7,3,8,1) 118.8171 calculate D2E/DX2 analytically ! ! D11 D(9,3,8,1) -1.9007 calculate D2E/DX2 analytically ! ! D12 D(6,3,9,2) 125.4449 calculate D2E/DX2 analytically ! ! D13 D(7,3,9,2) -116.2609 calculate D2E/DX2 analytically ! ! D14 D(8,3,9,2) 4.4355 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 -1.503759 0.056391 0.000000 2 6 0 0.018099 0.056391 0.000000 3 6 0 -0.740868 2.393824 -0.133186 4 1 0 -1.895721 -0.546054 -0.857508 5 1 0 0.406726 -0.478207 -0.903280 6 1 0 -0.776545 3.139894 0.699798 7 1 0 -0.701747 2.971409 -1.090922 8 8 0 -1.972965 1.500711 -0.103590 9 8 0 0.486872 1.504256 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521858 0.000000 3 C 2.462384 2.461171 0.000000 4 H 1.118881 2.181964 3.240557 0.000000 5 H 2.179831 1.119259 3.187253 2.303901 0.000000 6 H 3.244464 3.260240 1.118819 4.154993 4.130453 7 H 3.214135 3.194623 1.119104 3.721908 3.628191 8 O 1.522152 2.461936 1.522035 2.182569 3.196647 9 O 2.461488 1.521861 1.521977 3.258196 2.180022 6 7 8 9 6 H 0.000000 7 H 1.800183 0.000000 8 O 2.182607 2.180315 0.000000 9 O 2.182029 2.180703 2.462020 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 -1.128910 -0.716783 -0.155444 2 6 0 -1.074014 0.803441 -0.111205 3 6 0 1.229117 -0.044827 0.071530 4 1 0 -1.772006 -1.110005 0.671416 5 1 0 -1.622636 1.186183 0.786160 6 1 0 1.999469 -0.084778 -0.738852 7 1 0 1.777058 -0.053845 1.047271 8 8 0 0.293530 -1.241763 -0.021264 9 8 0 0.389089 1.218195 -0.053146 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5113630 7.4069954 3.9125903 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.133330950189 -1.354522924873 -0.293746835152 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.029591724700 1.518284096396 -0.210146099939 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 2.322694818550 -0.084710584211 0.135171235979 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 -3.348606452085 -2.097606377621 1.268792018055 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 -3.066337701729 2.241561530842 1.485626853844 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 3.778447909987 -0.160206336037 -1.396228089864 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 3.358153807118 -0.101752716879 1.979056087263 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 0.554691767180 -2.346592217084 -0.040182722210 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 0.735271929662 2.302054764062 -0.100431862118 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 113.4896998860 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) = 0.453512402233E-01 A.U. after 16 cycles NFock= 15 Conv=0.50D-08 -V/T= 1.0031 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=2.63D-02 Max=1.06D-01 NDo= 27 AX will form 30 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 27 RMS=5.19D-03 Max=4.51D-02 NDo= 30 LinEq1: Iter= 2 NonCon= 27 RMS=1.43D-03 Max=1.29D-02 NDo= 30 LinEq1: Iter= 3 NonCon= 27 RMS=2.94D-04 Max=2.06D-03 NDo= 30 LinEq1: Iter= 4 NonCon= 27 RMS=5.41D-05 Max=2.60D-04 NDo= 30 LinEq1: Iter= 5 NonCon= 27 RMS=1.04D-05 Max=5.02D-05 NDo= 30 LinEq1: Iter= 6 NonCon= 27 RMS=1.61D-06 Max=7.02D-06 NDo= 30 LinEq1: Iter= 7 NonCon= 27 RMS=2.41D-07 Max=1.06D-06 NDo= 30 LinEq1: Iter= 8 NonCon= 16 RMS=3.73D-08 Max=1.53D-07 NDo= 30 LinEq1: Iter= 9 NonCon= 0 RMS=5.91D-09 Max=2.08D-08 NDo= 30 Linear equations converged to 1.000D-08 1.000D-07 after 9 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 -- -1.09049 -1.02449 -0.93488 -0.86594 -0.75890 Alpha occ. eigenvalues -- -0.63027 -0.59072 -0.57274 -0.56868 -0.50514 Alpha occ. eigenvalues -- -0.48628 -0.44054 -0.41626 -0.32844 Alpha virt. eigenvalues -- -0.05015 0.04185 0.04927 0.08549 0.12454 Alpha virt. eigenvalues -- 0.13944 0.16454 0.16945 0.17460 0.17882 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.09049 -1.02449 -0.93488 -0.86594 -0.75890 1 1 C 1S 0.24749 -0.11260 0.47539 0.23218 -0.40507 2 1PX 0.14968 -0.11729 -0.03207 -0.12777 -0.00605 3 1PY 0.04907 0.08005 0.12417 0.17310 0.23008 4 1PZ 0.03524 -0.01758 0.07644 0.04319 -0.08313 5 2 C 1S 0.24262 0.12352 0.46833 0.22905 0.41296 6 1PX 0.14150 0.12972 -0.03716 -0.13911 0.03141 7 1PY -0.06387 0.06614 -0.12838 -0.16662 0.21555 8 1PZ 0.02653 0.01309 0.06695 0.04320 0.09153 9 3 C 1S 0.34636 0.01028 -0.41628 0.50712 -0.00460 10 1PX -0.17089 0.00578 -0.06174 0.14380 -0.01455 11 1PY 0.00195 0.24146 0.00490 -0.00675 -0.26078 12 1PZ -0.01527 -0.00245 0.00247 0.02887 0.00907 13 4 H 1S 0.07922 -0.04005 0.23269 0.13158 -0.27399 14 5 H 1S 0.08028 0.04311 0.22820 0.13090 0.27319 15 6 H 1S 0.10858 0.00333 -0.20384 0.26738 -0.00638 16 7 H 1S 0.11311 0.00406 -0.19667 0.27810 -0.00046 17 8 O 1S 0.54510 -0.64325 -0.09642 -0.35403 0.08592 18 1PX -0.03556 0.03265 -0.25380 0.12376 0.39388 19 1PY 0.19490 -0.08149 -0.04077 0.15523 0.03762 20 1PZ 0.00084 0.00146 -0.00668 0.02739 0.01722 21 9 O 1S 0.51781 0.66122 -0.09279 -0.35954 -0.09230 22 1PX -0.04865 -0.03992 -0.24294 0.11282 -0.39361 23 1PY -0.18794 -0.08912 0.05823 -0.16167 0.06267 24 1PZ 0.01079 0.00697 -0.00333 0.02921 0.00090 6 7 8 9 10 O O O O O Eigenvalues -- -0.63027 -0.59072 -0.57274 -0.56868 -0.50514 1 1 C 1S 0.00127 -0.09515 0.19185 -0.05923 0.09639 2 1PX 0.23746 0.07860 -0.35073 -0.25504 -0.01122 3 1PY 0.21387 0.04578 -0.01175 0.18414 0.39274 4 1PZ -0.20870 0.11012 0.13757 0.02199 -0.29481 5 2 C 1S -0.01096 -0.07722 -0.19825 0.03407 0.11826 6 1PX 0.20748 0.04248 0.18561 -0.38472 -0.05636 7 1PY -0.22279 -0.04995 -0.11649 -0.13205 -0.36724 8 1PZ -0.22481 0.12493 -0.15176 0.09460 -0.32145 9 3 C 1S -0.02033 -0.02228 -0.02550 -0.10029 -0.07816 10 1PX -0.29352 -0.33976 -0.10476 -0.30889 0.19944 11 1PY 0.00361 0.05216 -0.37328 0.09859 0.02758 12 1PZ -0.24676 0.52415 0.01578 -0.19659 0.30742 13 4 H 1S -0.24989 -0.04870 0.31855 0.03623 -0.22681 14 5 H 1S -0.25169 -0.01047 -0.28421 0.17241 -0.21633 15 6 H 1S -0.02663 -0.43643 -0.06345 -0.10487 -0.12163 16 7 H 1S -0.24848 0.18993 -0.03842 -0.28820 0.24810 17 8 O 1S -0.17627 -0.07300 -0.06595 0.12384 0.12883 18 1PX -0.04625 -0.01819 0.44985 0.37076 0.08784 19 1PY 0.35084 0.20691 0.18584 -0.02824 -0.28609 20 1PZ -0.19275 0.32048 0.15007 -0.02254 -0.02488 21 9 O 1S -0.17088 -0.08857 0.11487 0.08070 0.10232 22 1PX -0.07560 0.03334 -0.22481 0.52123 0.12390 23 1PY -0.33605 -0.22599 0.17963 -0.10081 0.20191 24 1PZ -0.18427 0.33325 -0.10973 0.00967 -0.07039 11 12 13 14 15 O O O O V Eigenvalues -- -0.48628 -0.44054 -0.41626 -0.32844 -0.05015 1 1 C 1S 0.06493 -0.10955 -0.06026 -0.13310 -0.25759 2 1PX 0.22665 0.12416 0.13867 0.14405 0.05658 3 1PY 0.03900 0.08490 0.31476 0.19604 0.16575 4 1PZ -0.09095 0.19605 0.23994 0.44652 0.55125 5 2 C 1S -0.05197 0.07784 -0.09941 -0.14329 0.24883 6 1PX -0.23417 -0.08323 0.16395 0.15086 -0.08324 7 1PY 0.01550 0.02609 -0.35177 -0.24557 0.18597 8 1PZ 0.07792 -0.09987 0.24919 0.43555 -0.52127 9 3 C 1S -0.00700 -0.00408 -0.06154 -0.04928 0.00445 10 1PX 0.00178 0.02739 0.17963 0.07281 0.00150 11 1PY -0.24552 0.01974 -0.02013 -0.01593 0.16789 12 1PZ 0.02542 -0.04516 -0.25727 0.12291 -0.00181 13 4 H 1S -0.12890 -0.05944 -0.09875 0.05121 0.20263 14 5 H 1S 0.11293 0.03998 -0.12054 0.05584 -0.21241 15 6 H 1S -0.01181 0.04467 0.26435 -0.11985 -0.00319 16 7 H 1S 0.01672 -0.02894 -0.19706 0.15734 0.00183 17 8 O 1S -0.16048 -0.01006 0.02459 -0.00004 0.04100 18 1PX -0.12356 -0.16062 -0.02192 0.04805 -0.05852 19 1PY 0.55402 0.08239 -0.08356 -0.03449 0.10938 20 1PZ -0.13066 0.69499 0.31674 -0.42336 -0.20658 21 9 O 1S 0.17860 0.01473 0.02526 0.01006 -0.04088 22 1PX 0.19566 0.11944 -0.05069 0.02298 0.05805 23 1PY 0.57857 0.06535 0.09417 0.00222 0.10238 24 1PZ 0.10022 -0.59806 0.49171 -0.42321 0.18515 16 17 18 19 20 V V V V V Eigenvalues -- 0.04185 0.04927 0.08549 0.12454 0.13944 1 1 C 1S -0.03527 0.15004 0.14481 0.39396 0.08405 2 1PX -0.37401 0.29478 0.33856 0.28380 -0.24058 3 1PY 0.17133 -0.08893 -0.15910 0.37371 0.47332 4 1PZ -0.17988 0.02138 -0.02266 0.07286 -0.03298 5 2 C 1S -0.00376 0.14878 0.14392 -0.39492 -0.08382 6 1PX 0.33794 0.37148 0.31724 -0.28308 0.28966 7 1PY 0.11013 0.10088 0.14234 0.39997 0.45552 8 1PZ 0.16982 0.03285 -0.05395 -0.02820 0.04023 9 3 C 1S -0.03813 0.31227 -0.32853 0.00156 -0.00244 10 1PX 0.07301 -0.39575 0.43028 0.00620 -0.01092 11 1PY 0.61555 0.08584 -0.00937 0.25778 -0.42222 12 1PZ -0.00197 -0.04692 0.04901 -0.00397 -0.00288 13 4 H 1S 0.04318 -0.01543 0.07388 -0.06697 0.01058 14 5 H 1S -0.02142 -0.02498 0.06082 0.05202 -0.00127 15 6 H 1S 0.00952 -0.10237 -0.01030 0.00152 -0.00918 16 7 H 1S 0.01436 -0.10444 0.00032 0.00225 0.00680 17 8 O 1S 0.17599 -0.11736 -0.01047 -0.00908 0.00605 18 1PX -0.00276 0.16860 0.40772 0.25739 -0.31777 19 1PY 0.35496 -0.37229 0.17529 -0.05526 -0.09879 20 1PZ 0.02770 0.02267 0.05163 0.02086 -0.03020 21 9 O 1S -0.14753 -0.15232 -0.00806 0.01217 -0.00738 22 1PX -0.00449 0.19368 0.37888 -0.27740 0.32114 23 1PY 0.26664 0.42754 -0.20942 -0.03829 -0.12579 24 1PZ -0.05506 -0.00852 0.04484 -0.01855 0.02336 21 22 23 24 V V V V Eigenvalues -- 0.16454 0.16945 0.17460 0.17882 1 1 C 1S -0.27432 -0.06299 0.02638 0.18057 2 1PX 0.20760 0.06469 0.01153 -0.24186 3 1PY 0.19624 0.03438 -0.02435 -0.12837 4 1PZ -0.26440 -0.07086 0.01953 0.31505 5 2 C 1S -0.25991 -0.05034 0.02979 -0.21238 6 1PX 0.13234 0.03303 0.01725 0.23837 7 1PY -0.17202 -0.03723 0.02950 -0.14632 8 1PZ -0.25604 -0.05874 0.02303 -0.37229 9 3 C 1S 0.03965 -0.18332 -0.42810 -0.00777 10 1PX -0.03625 -0.13088 -0.44074 -0.00568 11 1PY 0.00216 0.00106 0.01676 0.01341 12 1PZ 0.15285 -0.60824 0.21865 -0.00829 13 4 H 1S 0.54163 0.13150 -0.03245 -0.47864 14 5 H 1S 0.48438 0.10089 -0.03981 0.54416 15 6 H 1S 0.10917 -0.23986 0.69822 0.00292 16 7 H 1S -0.14267 0.67769 0.26756 0.01344 17 8 O 1S -0.01008 -0.01580 -0.02557 0.01673 18 1PX -0.04041 0.00207 0.04378 -0.00744 19 1PY -0.03821 -0.02279 -0.02504 0.02254 20 1PZ 0.00801 0.07399 -0.02615 -0.03948 21 9 O 1S -0.00555 -0.01388 -0.02575 -0.01967 22 1PX -0.04492 -0.00448 0.05081 0.01291 23 1PY 0.03384 0.02445 0.01961 0.02344 24 1PZ 0.00741 0.07183 -0.02753 0.04471 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.22828 2 1PX -0.15813 0.82213 3 1PY -0.04414 0.13774 0.97899 4 1PZ -0.04921 0.01947 0.04274 0.96367 5 2 C 1S 0.29304 -0.02130 0.41796 -0.23543 1.23232 6 1PX -0.05827 0.18411 0.02401 0.19599 -0.16058 7 1PY -0.40742 -0.09758 -0.73236 -0.19671 0.07249 8 1PZ -0.24998 0.17183 0.09635 0.72866 -0.04760 9 3 C 1S 0.02428 0.02064 -0.06207 -0.03065 0.02433 10 1PX -0.01407 0.02703 0.04703 0.04248 -0.01141 11 1PY -0.02967 0.05278 -0.04393 -0.04097 0.03698 12 1PZ 0.00111 0.00025 0.00458 -0.00279 -0.00121 13 4 H 1S 0.62995 -0.46113 -0.36726 0.41451 -0.07489 14 5 H 1S -0.07779 0.00139 -0.00429 0.15177 0.63179 15 6 H 1S 0.02486 0.04054 -0.00773 0.00466 0.02699 16 7 H 1S 0.01842 0.04577 -0.00625 0.00943 0.01693 17 8 O 1S 0.06570 0.22626 -0.08896 0.00727 0.01450 18 1PX -0.36993 -0.65801 0.30445 -0.00178 -0.01497 19 1PY 0.17183 0.36806 -0.01239 -0.00415 -0.06274 20 1PZ -0.10824 -0.06200 0.07281 0.27468 0.08923 21 9 O 1S 0.01189 -0.02575 0.02917 0.00438 0.06416 22 1PX -0.00623 -0.04439 0.06435 -0.02963 -0.38221 23 1PY 0.06737 0.03248 0.02381 -0.04161 -0.13837 24 1PZ 0.09018 -0.05582 -0.03571 -0.23029 -0.08195 6 7 8 9 10 6 1PX 0.80093 7 1PY -0.12945 1.00424 8 1PZ 0.01734 -0.05165 0.96981 9 3 C 1S 0.02534 0.06122 -0.02539 1.14912 10 1PX 0.01792 -0.05217 0.03256 0.11280 0.88004 11 1PY -0.06299 -0.03047 0.01827 -0.00241 -0.01145 12 1PZ 0.00035 -0.00561 -0.00227 0.01333 -0.03453 13 4 H 1S 0.00236 -0.00089 0.13886 0.02997 -0.04199 14 5 H 1S -0.40365 0.36673 0.46396 0.02861 -0.03639 15 6 H 1S 0.04328 0.00918 -0.00239 0.55913 0.48687 16 7 H 1S 0.04268 -0.00133 0.00776 0.55562 0.31813 17 8 O 1S -0.03032 -0.02385 -0.00483 0.05290 -0.13668 18 1PX -0.04942 -0.06262 -0.01508 0.20189 -0.19087 19 1PY -0.02864 0.03377 0.03737 0.34705 -0.52969 20 1PZ -0.06069 0.06055 -0.23248 0.02700 -0.03438 21 9 O 1S 0.23501 0.07053 -0.00003 0.05188 -0.11923 22 1PX -0.71041 -0.25322 0.03246 0.17518 -0.12132 23 1PY -0.31918 0.04095 0.01020 -0.36225 0.50351 24 1PZ -0.00519 -0.05162 0.26099 0.03198 -0.04152 11 12 13 14 15 11 1PY 0.68052 12 1PZ 0.00515 1.10834 13 4 H 1S -0.06240 -0.00761 0.81196 14 5 H 1S 0.05965 -0.00767 0.05225 0.80981 15 6 H 1S -0.02525 -0.63905 -0.00784 -0.00994 0.86452 16 7 H 1S -0.00592 0.74152 0.00145 0.00406 -0.03897 17 8 O 1S -0.20020 -0.01386 -0.00580 0.01403 0.00304 18 1PX -0.40039 -0.02854 0.04906 -0.04342 -0.01529 19 1PY -0.46101 -0.05604 -0.05035 0.04234 -0.04807 20 1PZ -0.00217 0.09475 0.01020 -0.07578 0.07373 21 9 O 1S 0.21028 -0.01843 0.01675 -0.00407 0.00165 22 1PX 0.37224 -0.03285 -0.05159 0.05214 -0.00871 23 1PY -0.52793 0.07225 -0.04222 0.04374 0.05341 24 1PZ 0.03675 0.09314 -0.06605 -0.00011 0.07292 16 17 18 19 20 16 7 H 1S 0.87489 17 8 O 1S 0.00202 1.90412 18 1PX 0.00084 0.06414 1.26214 19 1PY -0.05411 -0.22096 -0.03745 1.35357 20 1PZ -0.07796 0.01682 -0.10167 0.02510 1.88850 21 9 O 1S 0.00415 0.01846 0.04295 0.00152 -0.00269 22 1PX 0.00273 0.04241 -0.02847 0.03299 0.01236 23 1PY 0.04868 -0.00378 -0.01891 0.15460 0.02248 24 1PZ -0.08286 0.00204 0.01545 -0.02046 0.06883 21 22 23 24 21 9 O 1S 1.90364 22 1PX 0.08253 1.26136 23 1PY 0.21598 0.04380 1.34361 24 1PZ 0.00023 -0.07501 0.01694 1.90349 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.22828 2 1PX 0.00000 0.82213 3 1PY 0.00000 0.00000 0.97899 4 1PZ 0.00000 0.00000 0.00000 0.96367 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.23232 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 0.80093 7 1PY 0.00000 1.00424 8 1PZ 0.00000 0.00000 0.96981 9 3 C 1S 0.00000 0.00000 0.00000 1.14912 10 1PX 0.00000 0.00000 0.00000 0.00000 0.88004 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 0.68052 12 1PZ 0.00000 1.10834 13 4 H 1S 0.00000 0.00000 0.81196 14 5 H 1S 0.00000 0.00000 0.00000 0.80981 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.86452 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 0.87489 17 8 O 1S 0.00000 1.90412 18 1PX 0.00000 0.00000 1.26214 19 1PY 0.00000 0.00000 0.00000 1.35357 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.88850 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 1.90364 22 1PX 0.00000 1.26136 23 1PY 0.00000 0.00000 1.34361 24 1PZ 0.00000 0.00000 0.00000 1.90349 Gross orbital populations: 1 1 1 C 1S 1.22828 2 1PX 0.82213 3 1PY 0.97899 4 1PZ 0.96367 5 2 C 1S 1.23232 6 1PX 0.80093 7 1PY 1.00424 8 1PZ 0.96981 9 3 C 1S 1.14912 10 1PX 0.88004 11 1PY 0.68052 12 1PZ 1.10834 13 4 H 1S 0.81196 14 5 H 1S 0.80981 15 6 H 1S 0.86452 16 7 H 1S 0.87489 17 8 O 1S 1.90412 18 1PX 1.26214 19 1PY 1.35357 20 1PZ 1.88850 21 9 O 1S 1.90364 22 1PX 1.26136 23 1PY 1.34361 24 1PZ 1.90349 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.993064 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.007302 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.818026 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.811958 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.809809 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.864521 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 0.874887 0.000000 0.000000 8 O 0.000000 6.408330 0.000000 9 O 0.000000 0.000000 6.412103 Mulliken charges: 1 1 C 0.006936 2 C -0.007302 3 C 0.181974 4 H 0.188042 5 H 0.190191 6 H 0.135479 7 H 0.125113 8 O -0.408330 9 O -0.412103 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.194978 2 C 0.182889 3 C 0.442565 8 O -0.408330 9 O -0.412103 APT charges: 1 1 C 0.006936 2 C -0.007302 3 C 0.181974 4 H 0.188042 5 H 0.190191 6 H 0.135479 7 H 0.125113 8 O -0.408330 9 O -0.412103 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.194978 2 C 0.182889 3 C 0.442565 8 O -0.408330 9 O -0.412103 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3733 Y= -0.1669 Z= 1.9805 Tot= 2.0223 N-N= 1.134896998860D+02 E-N=-1.937655297336D+02 KE=-1.469563356220D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.090488 -0.877247 2 O -1.024492 -0.771789 3 O -0.934876 -0.858494 4 O -0.865937 -0.758792 5 O -0.758895 -0.646404 6 O -0.630272 -0.514222 7 O -0.590724 -0.490945 8 O -0.572740 -0.454875 9 O -0.568678 -0.424809 10 O -0.505143 -0.429280 11 O -0.486281 -0.298253 12 O -0.440542 -0.247134 13 O -0.416260 -0.320271 14 O -0.328439 -0.255301 15 V -0.050153 -0.285319 16 V 0.041854 -0.156544 17 V 0.049271 -0.134829 18 V 0.085494 -0.102170 19 V 0.124544 -0.150056 20 V 0.139442 -0.082963 21 V 0.164545 -0.229657 22 V 0.169451 -0.215937 23 V 0.174597 -0.227587 24 V 0.178820 -0.209810 Total kinetic energy from orbitals=-1.469563356220D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 32.812 0.719 56.486 0.793 0.578 10.565 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 0.119165190 0.081794415 -0.055751827 2 6 -0.117809669 0.086103437 -0.045988743 3 6 0.000421555 -0.035016246 0.009764838 4 1 -0.016693127 0.003296709 0.036415813 5 1 0.015979467 -0.000665547 0.037003199 6 1 0.000436837 -0.019249134 -0.002209586 7 1 -0.000719786 -0.017418391 0.006034250 8 8 0.059028293 -0.050158391 0.012862559 9 8 -0.059808760 -0.048686851 0.001869497 ------------------------------------------------------------------- Cartesian Forces: Max 0.119165190 RMS 0.048990447 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.116797469 RMS 0.033768457 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 -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00090 0.00206 0.01456 0.02691 0.03898 Eigenvalues --- 0.04663 0.05235 0.06046 0.06538 0.07865 Eigenvalues --- 0.11131 0.15121 0.18452 0.19497 0.22629 Eigenvalues --- 0.22733 0.22905 0.23341 0.24914 0.27111 Eigenvalues --- 0.31410 RFO step: Lambda=-1.31092808D-01 EMin= 9.04216631D-04 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.523 Iteration 1 RMS(Cart)= 0.05360340 RMS(Int)= 0.00376832 Iteration 2 RMS(Cart)= 0.00323738 RMS(Int)= 0.00160133 Iteration 3 RMS(Cart)= 0.00000815 RMS(Int)= 0.00160132 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00160132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87589 -0.11680 0.00000 -0.17557 -0.17445 2.70145 R2 2.11438 -0.02384 0.00000 -0.02902 -0.02902 2.08536 R3 2.87645 -0.08698 0.00000 -0.11868 -0.11829 2.75816 R4 2.11509 -0.02400 0.00000 -0.02968 -0.02968 2.08541 R5 2.87590 -0.08529 0.00000 -0.11504 -0.11469 2.76121 R6 2.11426 -0.01450 0.00000 -0.01445 -0.01445 2.09981 R7 2.11480 -0.01418 0.00000 -0.01614 -0.01614 2.09866 R8 2.87623 -0.05716 0.00000 -0.05826 -0.05915 2.81708 R9 2.87612 -0.05803 0.00000 -0.05994 -0.06085 2.81527 A1 1.92870 0.02515 0.00000 0.09706 0.09442 2.02313 A2 1.88415 0.01415 0.00000 0.02600 0.02615 1.91030 A3 1.92918 -0.00166 0.00000 0.00968 0.00463 1.93381 A4 1.92540 0.02399 0.00000 0.09722 0.09477 2.02017 A5 1.88391 0.01210 0.00000 0.02207 0.02237 1.90628 A6 1.92566 -0.00007 0.00000 0.01067 0.00594 1.93160 A7 1.86933 0.01234 0.00000 0.02775 0.02774 1.89707 A8 1.92944 -0.00510 0.00000 -0.01070 -0.01058 1.91886 A9 1.92871 -0.00635 0.00000 -0.01357 -0.01339 1.91533 A10 1.92601 0.00029 0.00000 0.00276 0.00302 1.92903 A11 1.92661 0.00184 0.00000 0.00639 0.00659 1.93320 A12 1.88424 -0.00305 0.00000 -0.01253 -0.01384 1.87040 A13 1.88449 -0.01212 0.00000 -0.01877 -0.01845 1.86604 A14 1.88345 -0.01148 0.00000 -0.01788 -0.01766 1.86579 D1 0.07804 -0.00020 0.00000 -0.00174 -0.00163 0.07641 D2 2.18323 0.02152 0.00000 0.08290 0.08668 2.26991 D3 -2.03360 -0.02224 0.00000 -0.08849 -0.09225 -2.12585 D4 0.07160 -0.00053 0.00000 -0.00385 -0.00394 0.06766 D5 -0.02374 0.00590 0.00000 0.01871 0.01879 -0.00495 D6 -2.13508 -0.03287 0.00000 -0.12255 -0.12221 -2.25729 D7 -0.09210 -0.00370 0.00000 -0.01020 -0.01033 -0.10243 D8 2.01294 0.03309 0.00000 0.12864 0.12834 2.14128 D9 -2.14474 0.00455 0.00000 0.00615 0.00629 -2.13845 D10 2.07375 -0.00771 0.00000 -0.02322 -0.02331 2.05044 D11 -0.03317 -0.00823 0.00000 -0.02487 -0.02452 -0.05770 D12 2.18943 -0.00530 0.00000 -0.00889 -0.00892 2.18050 D13 -2.02914 0.00715 0.00000 0.02094 0.02112 -2.00801 D14 0.07741 0.00671 0.00000 0.02032 0.02007 0.09748 Item Value Threshold Converged? Maximum Force 0.116797 0.000450 NO RMS Force 0.033768 0.000300 NO Maximum Displacement 0.110483 0.001800 NO RMS Displacement 0.053917 0.001200 NO Predicted change in Energy=-5.965648D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.456995 0.107568 -0.041570 2 6 0 -0.027452 0.106879 -0.039082 3 6 0 -0.741441 2.365275 -0.139371 4 1 0 -1.938260 -0.515083 -0.815171 5 1 0 0.453088 -0.456248 -0.857491 6 1 0 -0.774532 3.081429 0.709590 7 1 0 -0.706261 2.940201 -1.088882 8 8 0 -1.942277 1.482531 -0.107021 9 8 0 0.454218 1.486064 -0.009691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.429545 0.000000 3 C 2.370406 2.370694 0.000000 4 H 1.103526 2.154145 3.191480 0.000000 5 H 2.152216 1.103551 3.146997 2.392447 0.000000 6 H 3.142268 3.156990 1.111174 4.076035 4.059305 7 H 3.111957 3.096865 1.110562 3.678550 3.596318 8 O 1.459557 2.358726 1.490735 2.119423 3.171726 9 O 2.356693 1.461171 1.489775 3.221387 2.119278 6 7 8 9 6 H 0.000000 7 H 1.805300 0.000000 8 O 2.141719 2.148625 0.000000 9 O 2.138313 2.150785 2.398473 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 -1.076863 -0.675010 -0.136190 2 6 0 -1.029649 0.753254 -0.098342 3 6 0 1.197231 -0.040882 0.076419 4 1 0 -1.747866 -1.154993 0.596709 5 1 0 -1.610983 1.230895 0.708958 6 1 0 1.947636 -0.075978 -0.742341 7 1 0 1.731754 -0.051065 1.049831 8 8 0 0.277034 -1.209157 -0.026832 9 8 0 0.364859 1.187528 -0.056228 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0638528 7.8896610 4.1798417 Standard basis: VSTO-6G (5D, 7F) There are 24 symmetry adapted cartesian basis functions of A symmetry. There are 24 symmetry adapted basis functions of A symmetry. 24 basis functions, 144 primitive gaussians, 24 cartesian basis functions 14 alpha electrons 14 beta electrons nuclear repulsion energy 115.3571042775 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\ja1915\13Dioxoleoptimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000145 0.001469 -0.001142 Ang= 0.21 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) = -0.125627181593E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9992 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 0.069494911 0.050324808 -0.048127347 2 6 -0.068926975 0.055178507 -0.040697252 3 6 0.000061993 -0.014953384 0.011104776 4 1 -0.015973866 -0.001469571 0.031009765 5 1 0.015730000 -0.004913076 0.031635306 6 1 0.000226104 -0.012686221 -0.000470569 7 1 -0.000423923 -0.012670140 0.002451056 8 8 0.032878040 -0.029805061 0.010457505 9 8 -0.033066284 -0.029005861 0.002636760 ------------------------------------------------------------------- Cartesian Forces: Max 0.069494911 RMS 0.031220079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061588778 RMS 0.020794697 Search for a local minimum. Step number 2 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.79D-02 DEPred=-5.97D-02 R= 9.71D-01 TightC=F SS= 1.41D+00 RLast= 3.72D-01 DXNew= 5.0454D-01 1.1148D+00 Trust test= 9.71D-01 RLast= 3.72D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00090 0.00206 0.01453 0.02889 0.03889 Eigenvalues --- 0.04631 0.05233 0.06073 0.06536 0.07862 Eigenvalues --- 0.11120 0.15126 0.18714 0.19495 0.22611 Eigenvalues --- 0.22848 0.22909 0.23246 0.24857 0.27038 Eigenvalues --- 0.37293 RFO step: Lambda=-1.66369835D-02 EMin= 9.03032749D-04 Quartic linear search produced a step of 1.20186. Iteration 1 RMS(Cart)= 0.08020368 RMS(Int)= 0.05994303 Iteration 2 RMS(Cart)= 0.05626891 RMS(Int)= 0.01790098 Iteration 3 RMS(Cart)= 0.00468636 RMS(Int)= 0.01711247 Iteration 4 RMS(Cart)= 0.00005890 RMS(Int)= 0.01711237 Iteration 5 RMS(Cart)= 0.00000170 RMS(Int)= 0.01711237 Iteration 6 RMS(Cart)= 0.00000006 RMS(Int)= 0.01711237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70145 -0.06159 -0.20966 -0.00111 -0.19932 2.50213 R2 2.08536 -0.01394 -0.03487 -0.02577 -0.06064 2.02472 R3 2.75816 -0.05024 -0.14216 0.04714 -0.09152 2.66665 R4 2.08541 -0.01410 -0.03568 -0.02774 -0.06342 2.02199 R5 2.76121 -0.04918 -0.13784 0.03418 -0.09908 2.66213 R6 2.09981 -0.00854 -0.01736 -0.00200 -0.01936 2.08045 R7 2.09866 -0.00867 -0.01940 -0.00156 -0.02096 2.07770 R8 2.81708 -0.03190 -0.07109 0.01245 -0.06818 2.74890 R9 2.81527 -0.03250 -0.07314 0.02024 -0.06160 2.75366 A1 2.02313 0.02333 0.11348 0.16696 0.24916 2.27229 A2 1.91030 0.00825 0.03143 -0.00358 0.02430 1.93459 A3 1.93381 -0.00143 0.00557 0.04360 0.00094 1.93476 A4 2.02017 0.02274 0.11390 0.19506 0.27660 2.29677 A5 1.90628 0.00683 0.02688 0.00595 0.02538 1.93166 A6 1.93160 -0.00038 0.00714 0.03386 -0.01320 1.91841 A7 1.89707 0.00943 0.03334 0.03928 0.07261 1.96968 A8 1.91886 -0.00405 -0.01271 -0.00584 -0.01555 1.90331 A9 1.91533 -0.00491 -0.01609 -0.00593 -0.01838 1.89695 A10 1.92903 0.00012 0.00363 -0.01254 -0.00958 1.91945 A11 1.93320 0.00124 0.00792 -0.01818 -0.01149 1.92171 A12 1.87040 -0.00216 -0.01663 0.00224 -0.02178 1.84863 A13 1.86604 -0.00692 -0.02217 -0.00093 -0.01530 1.85075 A14 1.86579 -0.00649 -0.02123 -0.00283 -0.01425 1.85154 D1 0.07641 -0.00019 -0.00196 -0.03356 -0.03731 0.03910 D2 2.26991 0.02269 0.10417 0.16859 0.30468 2.57459 D3 -2.12585 -0.02383 -0.11087 -0.22241 -0.36783 -2.49368 D4 0.06766 -0.00095 -0.00474 -0.02026 -0.02584 0.04182 D5 -0.00495 0.00510 0.02258 0.01977 0.03938 0.03443 D6 -2.25729 -0.03086 -0.14688 -0.23008 -0.36343 -2.62072 D7 -0.10243 -0.00285 -0.01242 0.01211 0.00249 -0.09994 D8 2.14128 0.03170 0.15425 0.29622 0.43010 2.57138 D9 -2.13845 0.00282 0.00756 -0.00301 0.00703 -2.13141 D10 2.05044 -0.00638 -0.02801 -0.04011 -0.06715 1.98329 D11 -0.05770 -0.00661 -0.02947 -0.01207 -0.03506 -0.09275 D12 2.18050 -0.00339 -0.01073 -0.00920 -0.02147 2.15903 D13 -2.00801 0.00595 0.02539 0.02429 0.04955 -1.95846 D14 0.09748 0.00547 0.02412 -0.00021 0.01861 0.11609 Item Value Threshold Converged? Maximum Force 0.061589 0.000450 NO RMS Force 0.020795 0.000300 NO Maximum Displacement 0.333863 0.001800 NO RMS Displacement 0.129973 0.001200 NO Predicted change in Energy=-6.482774D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.405969 0.160399 -0.185583 2 6 0 -0.081902 0.160548 -0.182298 3 6 0 -0.745710 2.352104 -0.139121 4 1 0 -2.096125 -0.490623 -0.683405 5 1 0 0.629761 -0.456355 -0.690083 6 1 0 -0.764430 2.983454 0.762594 7 1 0 -0.722245 2.937221 -1.069673 8 8 0 -1.908371 1.477931 -0.130928 9 8 0 0.415079 1.473936 -0.070192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.324072 0.000000 3 C 2.289470 2.290289 0.000000 4 H 1.071434 2.175368 3.193895 0.000000 5 H 2.186116 1.069990 3.175361 2.726110 0.000000 6 H 3.046351 3.054089 1.100928 3.991683 3.985765 7 H 2.993299 2.984524 1.099473 3.713067 3.672651 8 O 1.411129 2.252582 1.454656 2.053214 3.239788 9 O 2.248314 1.408739 1.457176 3.246794 2.038719 6 7 8 9 6 H 0.000000 7 H 1.833336 0.000000 8 O 2.091311 2.101824 0.000000 9 O 2.088880 2.105628 2.324247 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 -1.010680 -0.662484 -0.073374 2 6 0 -1.013542 0.661421 -0.052558 3 6 0 1.176194 0.000758 0.065783 4 1 0 -1.697339 -1.362311 0.358729 5 1 0 -1.670439 1.363028 0.417668 6 1 0 1.876945 -0.000790 -0.783327 7 1 0 1.685800 0.007768 1.039998 8 8 0 0.308283 -1.162451 -0.032711 9 8 0 0.303367 1.161717 -0.051310 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6368663 8.4722756 4.4414602 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 117.2897812609 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\ja1915\13Dioxoleoptimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999833 0.000932 0.001127 -0.018195 Ang= 2.09 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) = -0.677914304580E-01 A.U. after 13 cycles NFock= 12 Conv=0.89D-08 -V/T= 0.9955 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.029850411 0.008862548 -0.027800969 2 6 0.030383594 0.011603434 -0.023304302 3 6 0.000922197 0.006257396 0.009056491 4 1 -0.009434989 -0.007004696 0.016754235 5 1 0.008413976 -0.009816121 0.016929620 6 1 -0.000036456 -0.003296716 0.000946657 7 1 -0.000053575 -0.004069359 -0.001225962 8 8 -0.001781583 -0.003201028 0.005534404 9 8 0.001437248 0.000664542 0.003109826 ------------------------------------------------------------------- Cartesian Forces: Max 0.030383594 RMS 0.012800487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036762794 RMS 0.008763592 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= -5.52D-02 DEPred=-6.48D-02 R= 8.52D-01 TightC=F SS= 1.41D+00 RLast= 8.83D-01 DXNew= 8.4853D-01 2.6491D+00 Trust test= 8.52D-01 RLast= 8.83D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00089 0.00204 0.01415 0.03401 0.03568 Eigenvalues --- 0.04368 0.05233 0.06166 0.06513 0.07827 Eigenvalues --- 0.11026 0.14422 0.18484 0.19483 0.22398 Eigenvalues --- 0.22540 0.22917 0.23069 0.24461 0.26571 Eigenvalues --- 0.52938 RFO step: Lambda=-1.99648622D-02 EMin= 8.87118526D-04 Quartic linear search produced a step of 0.28026. Iteration 1 RMS(Cart)= 0.07076929 RMS(Int)= 0.03199991 Iteration 2 RMS(Cart)= 0.02273771 RMS(Int)= 0.01160811 Iteration 3 RMS(Cart)= 0.00107439 RMS(Int)= 0.01154993 Iteration 4 RMS(Cart)= 0.00001446 RMS(Int)= 0.01154992 Iteration 5 RMS(Cart)= 0.00000030 RMS(Int)= 0.01154992 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50213 0.03676 -0.05586 0.15708 0.10886 2.61099 R2 2.02472 0.00255 -0.01700 -0.01464 -0.03164 1.99308 R3 2.66665 -0.00347 -0.02565 -0.04700 -0.06971 2.59694 R4 2.02199 0.00322 -0.01777 -0.00931 -0.02709 1.99490 R5 2.66213 -0.00057 -0.02777 -0.01283 -0.03833 2.62380 R6 2.08045 -0.00111 -0.00543 -0.00509 -0.01052 2.06994 R7 2.07770 -0.00113 -0.00587 -0.00179 -0.00766 2.07004 R8 2.74890 0.00345 -0.01911 0.02623 0.00126 2.75016 R9 2.75366 0.00186 -0.01726 0.00478 -0.01885 2.73481 A1 2.27229 0.01174 0.06983 0.06398 0.10437 2.37666 A2 1.93459 -0.00399 0.00681 -0.01215 -0.01251 1.92208 A3 1.93476 0.00138 0.00026 0.05932 0.02437 1.95913 A4 2.29677 0.00977 0.07752 0.02467 0.07710 2.37387 A5 1.93166 -0.00450 0.00711 -0.02144 -0.01773 1.91393 A6 1.91841 0.00280 -0.00370 0.07717 0.04313 1.96153 A7 1.96968 0.00374 0.02035 0.03797 0.05834 2.02801 A8 1.90331 -0.00282 -0.00436 -0.01116 -0.01288 1.89044 A9 1.89695 -0.00302 -0.00515 -0.00540 -0.00796 1.88899 A10 1.91945 -0.00202 -0.00268 -0.02429 -0.02818 1.89127 A11 1.92171 -0.00170 -0.00322 -0.01406 -0.01845 1.90325 A12 1.84863 0.00595 -0.00610 0.01573 0.00573 1.85435 A13 1.85075 0.00144 -0.00429 0.01201 0.01563 1.86638 A14 1.85154 0.00096 -0.00399 0.00977 0.01198 1.86351 D1 0.03910 -0.00020 -0.01046 0.02466 0.01511 0.05421 D2 2.57459 0.01592 0.08539 0.20956 0.31169 2.88628 D3 -2.49368 -0.01734 -0.10309 -0.20665 -0.32516 -2.81884 D4 0.04182 -0.00122 -0.00724 -0.02176 -0.02858 0.01323 D5 0.03443 0.00175 0.01104 0.00135 0.00938 0.04380 D6 -2.62072 -0.01622 -0.10186 -0.19075 -0.27722 -2.89794 D7 -0.09994 0.00023 0.00070 0.03276 0.03521 -0.06474 D8 2.57138 0.01594 0.12054 0.16528 0.27464 2.84602 D9 -2.13141 -0.00022 0.00197 0.02042 0.02393 -2.10749 D10 1.98329 -0.00166 -0.01882 -0.00353 -0.02165 1.96164 D11 -0.09275 -0.00198 -0.00982 0.01696 0.01133 -0.08142 D12 2.15903 -0.00008 -0.00602 -0.03548 -0.04311 2.11592 D13 -1.95846 0.00145 0.01389 -0.00084 0.01230 -1.94616 D14 0.11609 0.00157 0.00522 -0.02807 -0.02721 0.08888 Item Value Threshold Converged? Maximum Force 0.036763 0.000450 NO RMS Force 0.008764 0.000300 NO Maximum Displacement 0.229946 0.001800 NO RMS Displacement 0.089715 0.001200 NO Predicted change in Energy=-1.784493D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.430043 0.191787 -0.297533 2 6 0 -0.048498 0.190745 -0.278564 3 6 0 -0.743423 2.353617 -0.134054 4 1 0 -2.187767 -0.489158 -0.570564 5 1 0 0.714587 -0.478663 -0.568401 6 1 0 -0.765176 2.907867 0.810485 7 1 0 -0.733475 2.956665 -1.048481 8 8 0 -1.903671 1.476111 -0.176180 9 8 0 0.417554 1.489644 -0.125396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381675 0.000000 3 C 2.274134 2.276361 0.000000 4 H 1.054693 2.263626 3.218391 0.000000 5 H 2.263252 1.055657 3.215005 2.902374 0.000000 6 H 3.007797 3.013703 1.095363 3.933298 3.944567 7 H 2.948504 2.951656 1.095419 3.770552 3.758834 8 O 1.374241 2.259273 1.455325 2.024482 3.290935 9 O 2.264438 1.388454 1.447201 3.301746 2.039293 6 7 8 9 6 H 0.000000 7 H 1.859877 0.000000 8 O 2.078366 2.079016 0.000000 9 O 2.070285 2.080649 2.321820 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 -1.029984 -0.637325 -0.028182 2 6 0 -0.960378 0.742588 -0.023539 3 6 0 1.168633 -0.060418 0.042120 4 1 0 -1.772262 -1.362378 0.160761 5 1 0 -1.617316 1.535450 0.209297 6 1 0 1.815485 -0.099289 -0.840995 7 1 0 1.673996 -0.092244 1.013479 8 8 0 0.234864 -1.174626 -0.025586 9 8 0 0.368945 1.143300 -0.035032 --------------------------------------------------------------------- Rotational constants (GHZ): 8.8614074 8.3260305 4.4341382 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 117.3908438042 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\ja1915\13Dioxoleoptimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999625 -0.000172 -0.000581 0.027380 Ang= -3.14 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) = -0.818504802193E-01 A.U. after 13 cycles NFock= 12 Conv=0.46D-08 -V/T= 0.9946 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 0.045020189 -0.008919459 -0.011292833 2 6 -0.041492503 -0.002210277 -0.012600616 3 6 -0.001850117 0.006348976 0.004740088 4 1 -0.004328662 -0.008698954 0.006152470 5 1 0.003988929 -0.007650886 0.007453642 6 1 -0.000293059 0.000928995 0.001455320 7 1 0.000139490 0.001117539 -0.001434940 8 8 -0.009846831 0.014493141 0.003649214 9 8 0.008662565 0.004590924 0.001877656 ------------------------------------------------------------------- Cartesian Forces: Max 0.045020189 RMS 0.013435749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031961403 RMS 0.007341483 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= -1.41D-02 DEPred=-1.78D-02 R= 7.88D-01 TightC=F SS= 1.41D+00 RLast= 6.38D-01 DXNew= 1.4270D+00 1.9135D+00 Trust test= 7.88D-01 RLast= 6.38D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00085 0.00206 0.01371 0.02184 0.03072 Eigenvalues --- 0.04359 0.05225 0.06053 0.06521 0.07808 Eigenvalues --- 0.11073 0.16683 0.19473 0.20535 0.22301 Eigenvalues --- 0.22750 0.22947 0.24426 0.25223 0.31001 Eigenvalues --- 0.57627 RFO step: Lambda=-1.49103511D-02 EMin= 8.48442813D-04 Quartic linear search produced a step of 0.10269. Iteration 1 RMS(Cart)= 0.05721892 RMS(Int)= 0.02177363 Iteration 2 RMS(Cart)= 0.01571129 RMS(Int)= 0.00665713 Iteration 3 RMS(Cart)= 0.00044268 RMS(Int)= 0.00663694 Iteration 4 RMS(Cart)= 0.00000367 RMS(Int)= 0.00663694 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00663694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61099 -0.03196 0.01118 -0.11606 -0.10124 2.50975 R2 1.99308 0.00713 -0.00325 0.02339 0.02014 2.01322 R3 2.59694 0.01984 -0.00716 0.15913 0.15270 2.74964 R4 1.99490 0.00569 -0.00278 0.02048 0.01770 2.01261 R5 2.62380 0.01174 -0.00394 0.06886 0.06673 2.69052 R6 2.06994 0.00173 -0.00108 0.00440 0.00332 2.07326 R7 2.07004 0.00181 -0.00079 0.00580 0.00501 2.07505 R8 2.75016 0.00274 0.00013 -0.00808 -0.01127 2.73889 R9 2.73481 0.00572 -0.00194 0.04051 0.03608 2.77089 A1 2.37666 -0.00311 0.01072 0.06320 0.06182 2.43848 A2 1.92208 0.00356 -0.00128 -0.00062 -0.00216 1.91992 A3 1.95913 0.00113 0.00250 -0.02486 -0.03475 1.92437 A4 2.37387 -0.00206 0.00792 0.08932 0.07843 2.45230 A5 1.91393 0.00404 -0.00182 0.02635 0.01927 1.93320 A6 1.96153 -0.00006 0.00443 -0.04972 -0.06389 1.89764 A7 2.02801 -0.00018 0.00599 0.01171 0.01761 2.04562 A8 1.89044 0.00118 -0.00132 0.00459 0.00540 1.89583 A9 1.88899 0.00160 -0.00082 -0.00128 -0.00020 1.88879 A10 1.89127 0.00134 -0.00289 0.00703 0.00251 1.89378 A11 1.90325 0.00113 -0.00190 -0.02207 -0.02527 1.87798 A12 1.85435 -0.00568 0.00059 -0.00078 -0.00166 1.85270 A13 1.86638 -0.00213 0.00161 -0.01672 -0.01282 1.85356 A14 1.86351 0.00022 0.00123 -0.00734 -0.00122 1.86230 D1 0.05421 -0.00034 0.00155 -0.09634 -0.09619 -0.04198 D2 2.88628 0.00854 0.03201 0.18610 0.22507 3.11135 D3 -2.81884 -0.00906 -0.03339 -0.28628 -0.32923 3.13511 D4 0.01323 -0.00018 -0.00294 -0.00385 -0.00797 0.00526 D5 0.04380 0.00024 0.00096 -0.00169 -0.00231 0.04149 D6 -2.89794 -0.00543 -0.02847 -0.15689 -0.17769 -3.07563 D7 -0.06474 0.00000 0.00362 0.00819 0.01528 -0.04946 D8 2.84602 0.00603 0.02820 0.24232 0.25400 3.10002 D9 -2.10749 0.00071 0.00246 0.00717 0.01072 -2.09677 D10 1.96164 -0.00075 -0.00222 -0.01511 -0.01672 1.94491 D11 -0.08142 0.00023 0.00116 0.00752 0.01226 -0.06916 D12 2.11592 -0.00103 -0.00443 -0.00495 -0.01083 2.10509 D13 -1.94616 0.00060 0.00126 -0.00605 -0.00587 -1.95203 D14 0.08888 -0.00029 -0.00279 -0.00926 -0.01614 0.07274 Item Value Threshold Converged? Maximum Force 0.031961 0.000450 NO RMS Force 0.007341 0.000300 NO Maximum Displacement 0.209352 0.001800 NO RMS Displacement 0.068229 0.001200 NO Predicted change in Energy=-9.574407D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.405399 0.162536 -0.378707 2 6 0 -0.077348 0.172266 -0.372376 3 6 0 -0.752156 2.377011 -0.125819 4 1 0 -2.212517 -0.521845 -0.501830 5 1 0 0.749842 -0.493143 -0.457617 6 1 0 -0.751240 2.888804 0.844616 7 1 0 -0.733985 3.006489 -1.025369 8 8 0 -1.913937 1.513021 -0.192332 9 8 0 0.416829 1.493476 -0.179255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.328102 0.000000 3 C 2.322624 2.318848 0.000000 4 H 1.065352 2.248887 3.267630 0.000000 5 H 2.254153 1.065025 3.256359 2.962828 0.000000 6 H 3.058919 3.052013 1.097122 3.947249 3.922579 7 H 2.992831 2.981675 1.098072 3.861255 3.843372 8 O 1.455045 2.281030 1.449359 2.079812 3.345264 9 O 2.265325 1.423763 1.466294 3.328518 2.033479 6 7 8 9 6 H 0.000000 7 H 1.873764 0.000000 8 O 2.078439 2.077663 0.000000 9 O 2.087975 2.080743 2.330885 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 -0.991775 -0.723783 0.002608 2 6 0 -1.065126 0.602285 0.006710 3 6 0 1.191411 0.068592 0.023178 4 1 0 -1.633711 -1.573332 0.036692 5 1 0 -1.786787 1.385472 0.016814 6 1 0 1.814812 0.115170 -0.878419 7 1 0 1.706051 0.112585 0.992184 8 8 0 0.400677 -1.145180 -0.023056 9 8 0 0.235895 1.179873 -0.022226 --------------------------------------------------------------------- Rotational constants (GHZ): 8.4925446 8.3473925 4.3394004 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 116.7692673396 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\ja1915\13Dioxoleoptimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998315 0.000237 -0.000903 -0.058013 Ang= 6.65 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) = -0.855571348849E-01 A.U. after 13 cycles NFock= 12 Conv=0.40D-08 -V/T= 0.9944 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.023259445 0.025382596 0.001730509 2 6 0.018330087 0.017774122 0.003339573 3 6 0.003934063 -0.006167297 -0.000355534 4 1 0.000501120 -0.001307779 0.000915583 5 1 -0.000928382 -0.005287249 -0.000494998 6 1 0.000290006 0.000045751 -0.000421686 7 1 -0.000085448 0.001162583 0.000672669 8 8 0.009198598 -0.025332852 -0.003817217 9 8 -0.007980598 -0.006269876 -0.001568898 ------------------------------------------------------------------- Cartesian Forces: Max 0.025382596 RMS 0.010156761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027417940 RMS 0.005632213 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= -3.71D-03 DEPred=-9.57D-03 R= 3.87D-01 Trust test= 3.87D-01 RLast= 5.68D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00087 0.00204 0.01312 0.02395 0.02581 Eigenvalues --- 0.04437 0.05258 0.06014 0.06616 0.07781 Eigenvalues --- 0.11202 0.17523 0.19458 0.20348 0.22252 Eigenvalues --- 0.22688 0.22947 0.24363 0.25892 0.37018 Eigenvalues --- 0.57168 RFO step: Lambda=-3.60363705D-03 EMin= 8.70823330D-04 Quartic linear search produced a step of -0.33042. Iteration 1 RMS(Cart)= 0.05911418 RMS(Int)= 0.01285180 Iteration 2 RMS(Cart)= 0.00608164 RMS(Int)= 0.00222941 Iteration 3 RMS(Cart)= 0.00013162 RMS(Int)= 0.00222634 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00222634 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50975 0.01259 0.03345 -0.02162 0.01178 2.52153 R2 2.01322 0.00035 -0.00666 0.01991 0.01326 2.02648 R3 2.74964 -0.02742 -0.05046 -0.08496 -0.13510 2.61453 R4 2.01261 0.00262 -0.00585 0.02974 0.02389 2.03649 R5 2.69052 -0.01246 -0.02205 0.02832 0.00596 2.69648 R6 2.07326 -0.00035 -0.00110 0.00208 0.00099 2.07425 R7 2.07505 0.00011 -0.00166 0.00252 0.00087 2.07592 R8 2.73889 0.00086 0.00373 0.04972 0.05366 2.79255 R9 2.77089 -0.00559 -0.01192 -0.02718 -0.03927 2.73162 A1 2.43848 -0.00137 -0.02043 -0.02352 -0.04405 2.39444 A2 1.91992 0.00035 0.00071 0.01919 0.01830 1.93822 A3 1.92437 0.00104 0.01148 0.00999 0.02014 1.94452 A4 2.45230 -0.00471 -0.02592 -0.11572 -0.13825 2.31406 A5 1.93320 -0.00004 -0.00637 0.00094 -0.00403 1.92917 A6 1.89764 0.00475 0.02111 0.11482 0.13851 2.03615 A7 2.04562 -0.00077 -0.00582 -0.00232 -0.00854 2.03708 A8 1.89583 -0.00015 -0.00178 -0.01167 -0.01360 1.88223 A9 1.88879 -0.00080 0.00007 0.00700 0.00708 1.89587 A10 1.89378 -0.00010 -0.00083 -0.01457 -0.01508 1.87870 A11 1.87798 0.00020 0.00835 0.02680 0.03521 1.91319 A12 1.85270 0.00191 0.00055 -0.00520 -0.00531 1.84738 A13 1.85356 0.00110 0.00424 0.00367 0.00779 1.86135 A14 1.86230 -0.00331 0.00040 -0.01259 -0.01382 1.84848 D1 -0.04198 0.00044 0.03178 0.22910 0.25746 0.21548 D2 3.11135 0.00066 -0.07437 0.22354 0.14632 -3.02551 D3 3.13511 -0.00043 0.10879 -0.01748 0.08911 -3.05896 D4 0.00526 -0.00021 0.00263 -0.02303 -0.02203 -0.01677 D5 0.04149 0.00007 0.00076 -0.02562 -0.02323 0.01826 D6 -3.07563 -0.00049 0.05871 -0.19475 -0.14454 3.06302 D7 -0.04946 0.00026 -0.00505 0.06093 0.05733 0.00788 D8 3.10002 0.00047 -0.08393 0.05861 -0.03240 3.06762 D9 -2.09677 -0.00010 -0.00354 0.06075 0.05753 -2.03924 D10 1.94491 0.00104 0.00553 0.08192 0.08728 2.03219 D11 -0.06916 -0.00012 -0.00405 0.06050 0.05649 -0.01268 D12 2.10509 0.00017 0.00358 -0.08811 -0.08459 2.02051 D13 -1.95203 -0.00117 0.00194 -0.06874 -0.06628 -2.01832 D14 0.07274 -0.00024 0.00533 -0.07532 -0.06953 0.00321 Item Value Threshold Converged? Maximum Force 0.027418 0.000450 NO RMS Force 0.005632 0.000300 NO Maximum Displacement 0.149547 0.001800 NO RMS Displacement 0.060563 0.001200 NO Predicted change in Energy=-3.320804D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.392004 0.198463 -0.402631 2 6 0 -0.058825 0.202506 -0.347221 3 6 0 -0.737130 2.382272 -0.135174 4 1 0 -2.176179 -0.532602 -0.426840 5 1 0 0.678816 -0.572280 -0.477436 6 1 0 -0.786263 2.850567 0.856344 7 1 0 -0.740804 3.058048 -1.001247 8 8 0 -1.898938 1.478662 -0.267258 9 8 0 0.431415 1.532979 -0.187224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334336 0.000000 3 C 2.295521 2.292693 0.000000 4 H 1.072367 2.242746 3.263805 0.000000 5 H 2.210868 1.077666 3.294150 2.855719 0.000000 6 H 2.997598 2.998326 1.097644 3.876114 3.954909 7 H 2.993263 3.007817 1.098530 3.909349 3.933062 8 O 1.383552 2.240755 1.477753 2.036544 3.300811 9 O 2.269843 1.426917 1.445513 3.335204 2.139520 6 7 8 9 6 H 0.000000 7 H 1.869695 0.000000 8 O 2.093478 2.091524 0.000000 9 O 2.075527 2.088675 2.332360 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 -1.076748 -0.543888 0.011269 2 6 0 -0.920604 0.781152 -0.007214 3 6 0 1.181757 -0.133413 0.002284 4 1 0 -1.887366 -1.241675 -0.065944 5 1 0 -1.619646 1.598792 0.057362 6 1 0 1.749739 -0.219933 -0.932988 7 1 0 1.751996 -0.225428 0.936697 8 8 0 0.147317 -1.188726 0.003138 9 8 0 0.465038 1.121868 -0.007283 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6839729 8.3593712 4.3904219 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 117.0721263133 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\ja1915\13Dioxoleoptimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995818 -0.000512 -0.002794 0.091315 Ang= -10.48 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) = -0.859911262495E-01 A.U. after 13 cycles NFock= 12 Conv=0.62D-08 -V/T= 0.9944 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012105128 -0.005502907 0.005601836 2 6 0.018290824 0.001849182 -0.004663592 3 6 -0.009089636 -0.003227490 -0.000204388 4 1 0.001372188 -0.001451551 -0.003137269 5 1 0.001851370 0.008836328 0.003553335 6 1 -0.000385492 0.000193941 -0.000331700 7 1 0.000573918 -0.000864369 0.000614367 8 8 -0.001321900 0.017954722 0.001491612 9 8 0.000813856 -0.017787856 -0.002924201 ------------------------------------------------------------------- Cartesian Forces: Max 0.018290824 RMS 0.007258920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015496760 RMS 0.005048506 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= -4.34D-04 DEPred=-3.32D-03 R= 1.31D-01 Trust test= 1.31D-01 RLast= 4.68D-01 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00103 0.00329 0.01376 0.02302 0.02594 Eigenvalues --- 0.03954 0.05195 0.05926 0.07526 0.07927 Eigenvalues --- 0.13237 0.16537 0.19549 0.20293 0.22185 Eigenvalues --- 0.22944 0.23703 0.24211 0.27421 0.30626 Eigenvalues --- 0.56939 RFO step: Lambda=-6.21429271D-03 EMin= 1.02687425D-03 Quartic linear search produced a step of -0.45382. Iteration 1 RMS(Cart)= 0.06911927 RMS(Int)= 0.04731351 Iteration 2 RMS(Cart)= 0.02255765 RMS(Int)= 0.00952814 Iteration 3 RMS(Cart)= 0.00221657 RMS(Int)= 0.00894867 Iteration 4 RMS(Cart)= 0.00006309 RMS(Int)= 0.00894850 Iteration 5 RMS(Cart)= 0.00000108 RMS(Int)= 0.00894850 Iteration 6 RMS(Cart)= 0.00000004 RMS(Int)= 0.00894850 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52153 0.01524 -0.00535 0.09269 0.08948 2.61101 R2 2.02648 0.00006 -0.00602 0.01763 0.01162 2.03810 R3 2.61453 0.01185 0.06131 -0.07875 -0.01636 2.59818 R4 2.03649 -0.00551 -0.01084 -0.00063 -0.01147 2.02502 R5 2.69648 -0.01550 -0.00270 -0.22113 -0.22334 2.47314 R6 2.07425 -0.00020 -0.00045 -0.00082 -0.00126 2.07298 R7 2.07592 -0.00102 -0.00039 -0.00049 -0.00088 2.07504 R8 2.79255 -0.00701 -0.02435 -0.04510 -0.07126 2.72128 R9 2.73162 0.00639 0.01782 0.05980 0.07595 2.80757 A1 2.39444 -0.00129 0.01999 -0.18509 -0.17193 2.22250 A2 1.93822 -0.00115 -0.00831 -0.00479 -0.01637 1.92186 A3 1.94452 0.00264 -0.00914 0.20845 0.18476 2.12927 A4 2.31406 0.00886 0.06274 -0.05110 0.00547 2.31953 A5 1.92917 -0.00179 0.00183 0.01826 0.01969 1.94886 A6 2.03615 -0.00697 -0.06286 0.04443 -0.02615 2.01000 A7 2.03708 0.00006 0.00388 -0.01937 -0.01656 2.02052 A8 1.88223 -0.00111 0.00617 0.00969 0.01826 1.90049 A9 1.89587 -0.00020 -0.00321 -0.01373 -0.01488 1.88099 A10 1.87870 -0.00062 0.00685 0.04370 0.04852 1.92722 A11 1.91319 -0.00173 -0.01598 -0.02096 -0.03896 1.87423 A12 1.84738 0.00408 0.00241 0.00406 0.00498 1.85236 A13 1.86135 -0.00470 -0.00354 -0.01744 -0.01798 1.84336 A14 1.84848 0.00358 0.00627 0.00088 0.00846 1.85694 D1 0.21548 -0.00221 -0.11684 -0.36687 -0.46844 -0.25295 D2 -3.02551 -0.00150 -0.06640 -0.21266 -0.25613 3.00154 D3 -3.05896 0.00011 -0.04044 -0.14272 -0.18835 3.03588 D4 -0.01677 0.00082 0.01000 0.01149 0.02396 0.00720 D5 0.01826 -0.00081 0.01054 -0.05992 -0.05428 -0.03602 D6 3.06302 0.00065 0.06559 0.07567 0.18053 -3.03964 D7 0.00788 -0.00050 -0.02602 0.04197 0.01641 0.02428 D8 3.06762 0.00104 0.01470 0.16314 0.18957 -3.02599 D9 -2.03924 -0.00085 -0.02611 0.09167 0.06723 -1.97201 D10 2.03219 0.00018 -0.03961 0.08137 0.04240 2.07459 D11 -0.01268 0.00042 -0.02563 0.08246 0.06131 0.04863 D12 2.02051 0.00075 0.03839 -0.06820 -0.03206 1.98845 D13 -2.01832 -0.00056 0.03008 -0.11795 -0.08846 -2.10678 D14 0.00321 0.00005 0.03155 -0.07495 -0.04856 -0.04535 Item Value Threshold Converged? Maximum Force 0.015497 0.000450 NO RMS Force 0.005049 0.000300 NO Maximum Displacement 0.203943 0.001800 NO RMS Displacement 0.081486 0.001200 NO Predicted change in Energy=-5.789665D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.447979 0.240175 -0.341392 2 6 0 -0.066715 0.248905 -0.374437 3 6 0 -0.761169 2.366049 -0.143873 4 1 0 -2.101225 -0.599937 -0.516538 5 1 0 0.668002 -0.531149 -0.369514 6 1 0 -0.720938 2.815009 0.856213 7 1 0 -0.734490 3.071264 -0.985125 8 8 0 -1.926408 1.524369 -0.230538 9 8 0 0.411010 1.463930 -0.283486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381686 0.000000 3 C 2.242780 2.240028 0.000000 4 H 1.078515 2.209062 3.275928 0.000000 5 H 2.252356 1.071596 3.238395 2.773981 0.000000 6 H 2.931317 2.920171 1.096975 3.930839 3.824701 7 H 2.989736 2.963878 1.098064 3.945283 3.914504 8 O 1.374896 2.259640 1.440042 2.150589 3.312919 9 O 2.226380 1.308732 1.485703 3.259630 2.013401 6 7 8 9 6 H 0.000000 7 H 1.859133 0.000000 8 O 2.073629 2.093551 0.000000 9 O 2.098961 2.094753 2.338799 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 -0.738127 -0.933811 -0.015251 2 6 0 -1.114180 0.395613 0.001289 3 6 0 1.124377 0.315643 -0.012669 4 1 0 -1.378237 -1.796009 0.085100 5 1 0 -2.062367 0.886646 -0.088966 6 1 0 1.639920 0.493205 -0.964531 7 1 0 1.709481 0.523142 0.893059 8 8 0 0.632673 -1.037725 0.005853 9 8 0 -0.075326 1.191268 0.023537 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1105549 8.2783087 4.4731352 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 117.6463586599 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\ja1915\13Dioxoleoptimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.979379 0.000530 -0.001704 -0.202023 Ang= 23.31 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) = -0.775575773985E-01 A.U. after 14 cycles NFock= 13 Conv=0.37D-08 -V/T= 0.9949 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 0.035163513 -0.032822549 -0.011028385 2 6 -0.048590483 -0.063166471 0.001324163 3 6 0.012140068 0.009781215 0.000381229 4 1 -0.005532067 0.012140559 0.005139561 5 1 0.000456440 -0.001806278 -0.002934873 6 1 0.000447455 -0.000029001 0.000770024 7 1 -0.001070462 -0.001730967 -0.000399109 8 8 -0.014939364 0.006559543 -0.000195252 9 8 0.021924900 0.071073949 0.006942642 ------------------------------------------------------------------- Cartesian Forces: Max 0.071073949 RMS 0.023648395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.072624388 RMS 0.013650059 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 7 6 DE= 8.43D-03 DEPred=-5.79D-03 R=-1.46D+00 Trust test=-1.46D+00 RLast= 7.44D-01 DXMaxT set to 7.14D-01 ITU= -1 0 0 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.73231. Iteration 1 RMS(Cart)= 0.05502765 RMS(Int)= 0.01769098 Iteration 2 RMS(Cart)= 0.00812999 RMS(Int)= 0.00167921 Iteration 3 RMS(Cart)= 0.00019084 RMS(Int)= 0.00166893 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00166893 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61101 -0.02226 -0.06553 0.00000 -0.06603 2.54498 R2 2.03810 -0.00694 -0.00851 0.00000 -0.00851 2.02959 R3 2.59818 0.01961 0.01198 0.00000 0.01173 2.60991 R4 2.02502 0.00161 0.00840 0.00000 0.00840 2.03342 R5 2.47314 0.07262 0.16355 0.00000 0.16346 2.63660 R6 2.07298 0.00071 0.00093 0.00000 0.00093 2.07391 R7 2.07504 -0.00083 0.00064 0.00000 0.00064 2.07568 R8 2.72128 0.01291 0.05219 0.00000 0.05254 2.77382 R9 2.80757 -0.00541 -0.05562 0.00000 -0.05518 2.75239 A1 2.22250 0.01251 0.12591 0.00000 0.12869 2.35119 A2 1.92186 0.00004 0.01198 0.00000 0.01274 1.93460 A3 2.12927 -0.01222 -0.13530 0.00000 -0.13297 1.99630 A4 2.31953 0.00095 -0.00401 0.00000 -0.00236 2.31716 A5 1.94886 -0.00351 -0.01442 0.00000 -0.01435 1.93451 A6 2.01000 0.00272 0.01915 0.00000 0.02074 2.03075 A7 2.02052 0.00094 0.01212 0.00000 0.01237 2.03289 A8 1.90049 0.00081 -0.01337 0.00000 -0.01384 1.88665 A9 1.88099 0.00010 0.01089 0.00000 0.01036 1.89135 A10 1.92722 -0.00069 -0.03553 0.00000 -0.03515 1.89208 A11 1.87423 0.00106 0.02853 0.00000 0.02906 1.90330 A12 1.85236 -0.00255 -0.00364 0.00000 -0.00330 1.84906 A13 1.84336 0.01064 0.01317 0.00000 0.01261 1.85598 A14 1.85694 -0.00459 -0.00620 0.00000 -0.00639 1.85055 D1 -0.25295 0.00226 0.34304 0.00000 0.34115 0.08820 D2 3.00154 0.00035 0.18756 0.00000 0.18371 -3.09793 D3 3.03588 0.00105 0.13793 0.00000 0.13909 -3.10821 D4 0.00720 -0.00087 -0.01755 0.00000 -0.01835 -0.01115 D5 -0.03602 0.00084 0.03975 0.00000 0.04104 0.00502 D6 -3.03964 -0.00269 -0.13221 0.00000 -0.13970 3.10385 D7 0.02428 0.00043 -0.01201 0.00000 -0.01199 0.01230 D8 -3.02599 -0.00108 -0.13883 0.00000 -0.13978 3.11741 D9 -1.97201 0.00043 -0.04924 0.00000 -0.04973 -2.02174 D10 2.07459 -0.00090 -0.03105 0.00000 -0.03130 2.04329 D11 0.04863 -0.00038 -0.04490 0.00000 -0.04609 0.00254 D12 1.98845 0.00014 0.02347 0.00000 0.02387 2.01232 D13 -2.10678 0.00200 0.06478 0.00000 0.06482 -2.04196 D14 -0.04535 0.00043 0.03556 0.00000 0.03657 -0.00877 Item Value Threshold Converged? Maximum Force 0.072624 0.000450 NO RMS Force 0.013650 0.000300 NO Maximum Displacement 0.147529 0.001800 NO RMS Displacement 0.060099 0.001200 NO Predicted change in Energy=-1.894087D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.406746 0.210547 -0.387958 2 6 0 -0.060454 0.215728 -0.353400 3 6 0 -0.743299 2.378541 -0.138342 4 1 0 -2.158111 -0.554415 -0.449516 5 1 0 0.675815 -0.563311 -0.447583 6 1 0 -0.769382 2.841842 0.856193 7 1 0 -0.738572 3.062967 -0.997431 8 8 0 -1.906598 1.491527 -0.258777 9 8 0 0.427435 1.515189 -0.211875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346746 0.000000 3 C 2.280936 2.278220 0.000000 4 H 1.074013 2.236632 3.271200 0.000000 5 H 2.222493 1.076041 3.280855 2.833940 0.000000 6 H 2.979573 2.976940 1.097465 3.894612 3.922180 7 H 2.992359 2.996896 1.098405 3.924379 3.930994 8 O 1.381105 2.246078 1.467843 2.070149 3.305581 9 O 2.257724 1.395229 1.456503 3.320358 2.106517 6 7 8 9 6 H 0.000000 7 H 1.867021 0.000000 8 O 2.088006 2.092682 0.000000 9 O 2.081622 2.091001 2.334624 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 -1.030498 -0.617629 0.005209 2 6 0 -0.955116 0.726970 -0.004709 3 6 0 1.181883 -0.062660 -0.001807 4 1 0 -1.833867 -1.329674 -0.027859 5 1 0 -1.702400 1.500818 0.019570 6 1 0 1.746669 -0.100030 -0.942046 7 1 0 1.770254 -0.103521 0.924823 8 8 0 0.230668 -1.180572 0.003438 9 8 0 0.374548 1.149612 0.000731 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7497404 8.3784283 4.4114099 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 117.2090052109 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 24 RedAO= F EigKep= 0.00D+00 NBF= 24 NBsUse= 24 1.00D-04 EigRej= 0.00D+00 NBFU= 24 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\13Dioxoleoptimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999473 -0.000023 -0.000615 -0.032469 Ang= -3.72 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.985424 -0.000486 0.001091 0.170111 Ang= -19.59 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) = -0.871503970857E-01 A.U. after 11 cycles NFock= 10 Conv=0.29D-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 0.001902838 -0.013037388 0.001558144 2 6 0.000533174 -0.011104067 -0.003669412 3 6 -0.003265389 -0.000417540 0.000339042 4 1 0.000180334 0.002860443 -0.001007835 5 1 0.001294119 0.006570633 0.001694004 6 1 -0.000176712 0.000162520 -0.000063262 7 1 0.000178093 -0.001210833 0.000362064 8 8 -0.004719692 0.014643132 0.000994553 9 8 0.004073235 0.001533101 -0.000207298 ------------------------------------------------------------------- Cartesian Forces: Max 0.014643132 RMS 0.004866105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013220939 RMS 0.002947568 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 7 6 8 ITU= 0 -1 0 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00161 0.00558 0.01506 0.02588 0.02753 Eigenvalues --- 0.05103 0.05514 0.06443 0.07550 0.07958 Eigenvalues --- 0.15179 0.18480 0.19584 0.20243 0.22895 Eigenvalues --- 0.22949 0.24161 0.25925 0.30739 0.33087 Eigenvalues --- 0.55966 RFO step: Lambda=-1.94839986D-03 EMin= 1.60536938D-03 Quartic linear search produced a step of 0.00156. Iteration 1 RMS(Cart)= 0.02690312 RMS(Int)= 0.00139431 Iteration 2 RMS(Cart)= 0.00111843 RMS(Int)= 0.00043505 Iteration 3 RMS(Cart)= 0.00000111 RMS(Int)= 0.00043505 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54498 0.00349 0.00004 0.00279 0.00290 2.54788 R2 2.02959 -0.00211 0.00000 -0.01206 -0.01205 2.01754 R3 2.60991 0.01322 -0.00001 0.03900 0.03903 2.64894 R4 2.03342 -0.00402 0.00000 -0.01771 -0.01771 2.01571 R5 2.63660 0.00320 -0.00009 0.01992 0.01984 2.65644 R6 2.07391 0.00002 0.00000 0.00061 0.00061 2.07452 R7 2.07568 -0.00104 0.00000 -0.00131 -0.00131 2.07437 R8 2.77382 -0.00234 -0.00003 -0.01899 -0.01907 2.75475 R9 2.75239 0.00265 0.00003 -0.00037 -0.00040 2.75199 A1 2.35119 0.00225 -0.00007 0.03546 0.03501 2.38620 A2 1.93460 -0.00073 -0.00001 -0.00351 -0.00368 1.93092 A3 1.99630 -0.00148 0.00008 -0.02994 -0.03025 1.96605 A4 2.31716 0.00642 0.00000 0.08526 0.08515 2.40232 A5 1.93451 -0.00151 0.00001 -0.00642 -0.00636 1.92816 A6 2.03075 -0.00489 -0.00001 -0.07806 -0.07823 1.95252 A7 2.03289 0.00030 -0.00001 -0.00348 -0.00350 2.02939 A8 1.88665 -0.00040 0.00001 0.00707 0.00710 1.89374 A9 1.89135 0.00001 -0.00001 0.00380 0.00371 1.89506 A10 1.89208 -0.00071 0.00002 -0.00227 -0.00228 1.88979 A11 1.90330 -0.00111 -0.00002 -0.01245 -0.01241 1.89088 A12 1.84906 0.00213 0.00000 0.00877 0.00869 1.85774 A13 1.85598 -0.00161 -0.00001 -0.00168 -0.00162 1.85436 A14 1.85055 0.00172 0.00000 0.00295 0.00297 1.85352 D1 0.08820 -0.00092 -0.00020 -0.05648 -0.05736 0.03084 D2 -3.09793 -0.00053 -0.00011 -0.03609 -0.03670 -3.13463 D3 -3.10821 0.00007 -0.00008 -0.00744 -0.00807 -3.11628 D4 -0.01115 0.00047 0.00001 0.01295 0.01259 0.00144 D5 0.00502 -0.00052 -0.00002 -0.01314 -0.01297 -0.00795 D6 3.10385 0.00038 0.00006 0.02719 0.02568 3.12954 D7 0.01230 -0.00019 0.00001 -0.00682 -0.00659 0.00571 D8 3.11741 0.00045 0.00008 0.01417 0.01256 3.12997 D9 -2.02174 -0.00051 0.00003 -0.00361 -0.00368 -2.02542 D10 2.04329 -0.00014 0.00002 -0.00247 -0.00252 2.04077 D11 0.00254 0.00039 0.00002 0.00857 0.00854 0.01109 D12 2.01232 0.00048 -0.00001 0.01312 0.01304 2.02536 D13 -2.04196 0.00011 -0.00004 0.00282 0.00274 -2.03922 D14 -0.00877 -0.00014 -0.00002 -0.00131 -0.00149 -0.01027 Item Value Threshold Converged? Maximum Force 0.013221 0.000450 NO RMS Force 0.002948 0.000300 NO Maximum Displacement 0.087812 0.001800 NO RMS Displacement 0.026984 0.001200 NO Predicted change in Energy=-9.982505D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.415031 0.194774 -0.379120 2 6 0 -0.066890 0.194261 -0.359876 3 6 0 -0.745586 2.368691 -0.135636 4 1 0 -2.191464 -0.533463 -0.460772 5 1 0 0.722283 -0.518888 -0.439927 6 1 0 -0.762181 2.842367 0.854561 7 1 0 -0.734028 3.046960 -0.998647 8 8 0 -1.910363 1.499969 -0.252493 9 8 0 0.423348 1.503943 -0.216778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348279 0.000000 3 C 2.287653 2.288899 0.000000 4 H 1.067635 2.248017 3.258646 0.000000 5 H 2.254134 1.066669 3.253512 2.913858 0.000000 6 H 2.992980 2.995122 1.097786 3.894763 3.895814 7 H 2.997089 2.998499 1.097711 3.902929 3.892079 8 O 1.401757 2.261592 1.457752 2.063308 3.322911 9 O 2.262723 1.405730 1.456290 3.323823 2.056940 6 7 8 9 6 H 0.000000 7 H 1.864680 0.000000 8 O 2.084688 2.081753 0.000000 9 O 2.084377 2.081283 2.333988 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 -1.009456 -0.668389 -0.001646 2 6 0 -1.002730 0.679873 -0.002397 3 6 0 1.180588 -0.007282 -0.003079 4 1 0 -1.745229 -1.441974 -0.008629 5 1 0 -1.717307 1.471677 0.012045 6 1 0 1.757002 -0.013319 -0.937340 7 1 0 1.763085 -0.010688 0.927328 8 8 0 0.299886 -1.168895 0.004668 9 8 0 0.316619 1.165031 0.001497 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6986416 8.3526870 4.3908703 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 117.1032665710 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\ja1915\13Dioxoleoptimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999697 0.000189 0.000423 -0.024615 Ang= 2.82 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) = -0.879737960174E-01 A.U. after 12 cycles NFock= 11 Conv=0.59D-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 0.004125516 -0.000648727 0.000178308 2 6 -0.002572236 0.002561367 -0.000753847 3 6 -0.000102213 0.002176483 -0.000310193 4 1 -0.000053354 -0.000419713 -0.000190091 5 1 -0.000444852 -0.001558325 0.000408721 6 1 0.000010134 -0.000240752 0.000067100 7 1 -0.000041663 0.000177143 -0.000099524 8 8 -0.000041310 -0.000313938 0.000519343 9 8 -0.000880022 -0.001733539 0.000180183 ------------------------------------------------------------------- Cartesian Forces: Max 0.004125516 RMS 0.001267217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003807415 RMS 0.000834731 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 Update second derivatives using D2CorX and points 5 7 6 8 9 DE= -8.23D-04 DEPred=-9.98D-04 R= 8.25D-01 TightC=F SS= 1.41D+00 RLast= 1.57D-01 DXNew= 1.2000D+00 4.7244D-01 Trust test= 8.25D-01 RLast= 1.57D-01 DXMaxT set to 7.14D-01 ITU= 1 0 -1 0 0 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00163 0.00548 0.01544 0.02614 0.02841 Eigenvalues --- 0.05228 0.05853 0.06717 0.07569 0.07973 Eigenvalues --- 0.15271 0.19226 0.19732 0.20144 0.22940 Eigenvalues --- 0.23528 0.24178 0.26105 0.30013 0.37545 Eigenvalues --- 0.57373 RFO step: Lambda=-1.41322499D-04 EMin= 1.62833710D-03 Quartic linear search produced a step of -0.13076. Iteration 1 RMS(Cart)= 0.01087308 RMS(Int)= 0.00035870 Iteration 2 RMS(Cart)= 0.00021704 RMS(Int)= 0.00019900 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00019900 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54788 -0.00381 -0.00038 -0.00613 -0.00650 2.54138 R2 2.01754 0.00034 0.00158 -0.00108 0.00050 2.01804 R3 2.64894 0.00066 -0.00510 0.01733 0.01222 2.66115 R4 2.01571 0.00068 0.00232 0.00141 0.00372 2.01944 R5 2.65644 -0.00074 -0.00259 -0.00902 -0.01160 2.64485 R6 2.07452 -0.00004 -0.00008 -0.00041 -0.00049 2.07402 R7 2.07437 0.00019 0.00017 -0.00096 -0.00079 2.07359 R8 2.75475 0.00033 0.00249 -0.00491 -0.00244 2.75231 R9 2.75199 0.00064 0.00005 0.00959 0.00964 2.76163 A1 2.38620 -0.00047 -0.00458 0.01821 0.01363 2.39983 A2 1.93092 0.00037 0.00048 -0.00239 -0.00187 1.92906 A3 1.96605 0.00009 0.00396 -0.01574 -0.01179 1.95426 A4 2.40232 -0.00161 -0.01113 -0.01990 -0.03118 2.37114 A5 1.92816 0.00040 0.00083 0.00263 0.00338 1.93154 A6 1.95252 0.00121 0.01023 0.01787 0.02795 1.98047 A7 2.02939 0.00006 0.00046 0.00432 0.00477 2.03416 A8 1.89374 0.00018 -0.00093 0.00011 -0.00092 1.89282 A9 1.89506 0.00015 -0.00048 -0.00475 -0.00528 1.88977 A10 1.88979 0.00049 0.00030 0.00582 0.00619 1.89598 A11 1.89088 0.00057 0.00162 -0.00235 -0.00068 1.89020 A12 1.85774 -0.00164 -0.00114 -0.00385 -0.00500 1.85275 A13 1.85436 0.00019 0.00021 -0.00034 -0.00013 1.85423 A14 1.85352 0.00068 -0.00039 0.00399 0.00365 1.85717 D1 0.03084 -0.00028 0.00750 -0.06311 -0.05536 -0.02452 D2 -3.13463 0.00012 0.00480 -0.02564 -0.02096 3.12760 D3 -3.11628 -0.00043 0.00105 -0.04083 -0.03929 3.12762 D4 0.00144 -0.00003 -0.00165 -0.00336 -0.00489 -0.00345 D5 -0.00795 0.00016 0.00170 0.00469 0.00640 -0.00155 D6 3.12954 0.00005 -0.00336 0.02135 0.01818 -3.13547 D7 0.00571 -0.00012 0.00086 0.00052 0.00123 0.00694 D8 3.12997 0.00013 -0.00164 0.02722 0.02656 -3.12666 D9 -2.02542 0.00035 0.00048 0.00325 0.00374 -2.02168 D10 2.04077 -0.00018 0.00033 -0.00610 -0.00579 2.03498 D11 0.01109 -0.00024 -0.00112 -0.00425 -0.00545 0.00563 D12 2.02536 -0.00035 -0.00170 -0.00195 -0.00358 2.02178 D13 -2.03922 0.00021 -0.00036 -0.00132 -0.00161 -2.04084 D14 -0.01027 0.00022 0.00020 0.00231 0.00268 -0.00759 Item Value Threshold Converged? Maximum Force 0.003807 0.000450 NO RMS Force 0.000835 0.000300 NO Maximum Displacement 0.031270 0.001800 NO RMS Displacement 0.010924 0.001200 NO Predicted change in Energy=-9.151575D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.405724 0.191194 -0.378485 2 6 0 -0.060983 0.200388 -0.365000 3 6 0 -0.750056 2.373672 -0.136823 4 1 0 -2.187263 -0.530695 -0.470594 5 1 0 0.711564 -0.535435 -0.426041 6 1 0 -0.757860 2.841626 0.855910 7 1 0 -0.742491 3.052451 -0.998948 8 8 0 -1.909845 1.499124 -0.243309 9 8 0 0.422746 1.506290 -0.225399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344841 0.000000 3 C 2.291617 2.291299 0.000000 4 H 1.067900 2.250933 3.257654 0.000000 5 H 2.239009 1.068639 3.268468 2.899173 0.000000 6 H 2.994703 2.992056 1.097525 3.895555 3.899634 7 H 3.001940 3.000102 1.097296 3.899418 3.913493 8 O 1.408223 2.262701 1.456462 2.061258 3.323343 9 O 2.257480 1.399593 1.461390 3.319875 2.071789 6 7 8 9 6 H 0.000000 7 H 1.866864 0.000000 8 O 2.082705 2.084833 0.000000 9 O 2.084750 2.084891 2.332670 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 -0.991871 -0.693396 -0.000177 2 6 0 -1.020293 0.651144 -0.000827 3 6 0 1.183994 0.025711 -0.002041 4 1 0 -1.696495 -1.495803 0.007599 5 1 0 -1.780525 1.402088 -0.011813 6 1 0 1.754866 0.042677 -0.939259 7 1 0 1.766764 0.042040 0.927567 8 8 0 0.337082 -1.159200 0.000442 9 8 0 0.278470 1.172731 0.003830 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6741837 8.3713966 4.3900663 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 117.0920077703 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\ja1915\13Dioxoleoptimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999882 -0.000101 -0.000149 -0.015329 Ang= -1.76 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) = -0.879751782465E-01 A.U. after 12 cycles NFock= 11 Conv=0.27D-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 -0.002797385 0.003224168 -0.000063815 2 6 -0.001351978 -0.001859970 0.000173001 3 6 0.000944637 -0.000711842 0.000071388 4 1 0.000566883 -0.000761747 0.000189768 5 1 0.000760674 0.000827729 -0.000251456 6 1 0.000031225 0.000139696 -0.000021922 7 1 -0.000037202 -0.000072791 -0.000030353 8 8 0.001037013 -0.002377730 -0.000433163 9 8 0.000846133 0.001592487 0.000366553 ------------------------------------------------------------------- Cartesian Forces: Max 0.003224168 RMS 0.001179175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002464804 RMS 0.000636758 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 7 6 8 9 10 DE= -1.38D-06 DEPred=-9.15D-05 R= 1.51D-02 Trust test= 1.51D-02 RLast= 9.44D-02 DXMaxT set to 3.57D-01 ITU= -1 1 0 -1 0 0 1 1 1 0 Eigenvalues --- 0.00170 0.00516 0.01704 0.02567 0.04934 Eigenvalues --- 0.05326 0.06269 0.06913 0.07559 0.07958 Eigenvalues --- 0.15037 0.19146 0.19679 0.20169 0.22941 Eigenvalues --- 0.23567 0.24259 0.26158 0.33637 0.37145 Eigenvalues --- 0.57778 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-3.88300368D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.50235 0.49765 Iteration 1 RMS(Cart)= 0.00969570 RMS(Int)= 0.00013331 Iteration 2 RMS(Cart)= 0.00009950 RMS(Int)= 0.00008878 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008878 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54138 0.00070 0.00323 -0.00264 0.00060 2.54198 R2 2.01804 0.00008 -0.00025 0.00145 0.00120 2.01924 R3 2.66115 -0.00246 -0.00608 -0.00418 -0.01026 2.65090 R4 2.01944 -0.00001 -0.00185 0.00070 -0.00115 2.01829 R5 2.64485 0.00103 0.00577 0.00102 0.00679 2.65164 R6 2.07402 0.00004 0.00025 -0.00051 -0.00027 2.07375 R7 2.07359 -0.00002 0.00039 -0.00031 0.00008 2.07367 R8 2.75231 0.00061 0.00121 0.00434 0.00555 2.75787 R9 2.76163 -0.00095 -0.00480 0.00074 -0.00406 2.75757 A1 2.39983 -0.00079 -0.00678 -0.01333 -0.02008 2.37975 A2 1.92906 -0.00029 0.00093 0.00076 0.00164 1.93069 A3 1.95426 0.00108 0.00586 0.01259 0.01848 1.97275 A4 2.37114 0.00093 0.01552 0.00256 0.01817 2.38931 A5 1.93154 0.00037 -0.00168 0.00047 -0.00120 1.93034 A6 1.98047 -0.00130 -0.01391 -0.00314 -0.01695 1.96351 A7 2.03416 -0.00002 -0.00237 0.00245 0.00007 2.03423 A8 1.89282 0.00000 0.00046 -0.00281 -0.00228 1.89054 A9 1.88977 -0.00003 0.00263 -0.00049 0.00216 1.89193 A10 1.89598 -0.00017 -0.00308 0.00101 -0.00210 1.89389 A11 1.89020 -0.00012 0.00034 0.00220 0.00255 1.89276 A12 1.85275 0.00040 0.00249 -0.00287 -0.00045 1.85230 A13 1.85423 0.00048 0.00007 0.00143 0.00142 1.85565 A14 1.85717 -0.00096 -0.00182 0.00038 -0.00153 1.85564 D1 -0.02452 0.00021 0.02755 -0.01384 0.01358 -0.01093 D2 3.12760 0.00010 0.01043 0.00019 0.01062 3.13822 D3 3.12762 0.00017 0.01955 -0.01753 0.00186 3.12947 D4 -0.00345 0.00006 0.00243 -0.00349 -0.00111 -0.00456 D5 -0.00155 -0.00006 -0.00318 0.01815 0.01497 0.01341 D6 -3.13547 -0.00008 -0.00905 0.01562 0.00640 -3.12907 D7 0.00694 -0.00003 -0.00061 -0.01264 -0.01323 -0.00629 D8 -3.12666 -0.00013 -0.01322 -0.00202 -0.01563 3.14090 D9 -2.02168 -0.00012 -0.00186 -0.02155 -0.02342 -2.04510 D10 2.03498 0.00002 0.00288 -0.02339 -0.02054 2.01444 D11 0.00563 0.00004 0.00271 -0.02495 -0.02226 -0.01662 D12 2.02178 0.00019 0.00178 0.01811 0.01983 2.04160 D13 -2.04084 0.00005 0.00080 0.02230 0.02307 -2.01777 D14 -0.00759 0.00000 -0.00133 0.02307 0.02165 0.01406 Item Value Threshold Converged? Maximum Force 0.002465 0.000450 NO RMS Force 0.000637 0.000300 NO Maximum Displacement 0.025348 0.001800 NO RMS Displacement 0.009695 0.001200 NO Predicted change in Energy=-6.370380D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412644 0.195568 -0.381158 2 6 0 -0.067575 0.197541 -0.365986 3 6 0 -0.746295 2.373544 -0.134832 4 1 0 -2.183704 -0.538118 -0.475701 5 1 0 0.714109 -0.527035 -0.434179 6 1 0 -0.756774 2.852771 0.852327 7 1 0 -0.739248 3.042376 -1.004757 8 8 0 -1.910297 1.498660 -0.232416 9 8 0 0.422516 1.503307 -0.211986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345156 0.000000 3 C 2.290912 2.291088 0.000000 4 H 1.068535 2.243041 3.264982 0.000000 5 H 2.246785 1.068031 3.261250 2.898131 0.000000 6 H 3.002061 3.001587 1.097383 3.911254 3.904059 7 H 2.991095 2.992032 1.097340 3.896959 3.895959 8 O 1.402794 2.259729 1.459399 2.069396 3.321394 9 O 2.259781 1.403185 1.459242 3.321045 2.063173 6 7 8 9 6 H 0.000000 7 H 1.866820 0.000000 8 O 2.083482 2.085888 0.000000 9 O 2.084356 2.084926 2.332908 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 -1.005798 -0.672507 0.002770 2 6 0 -1.005663 0.672648 0.000898 3 6 0 1.184317 -0.000445 0.004766 4 1 0 -1.743427 -1.445579 0.008312 5 1 0 -1.735371 1.452516 -0.003747 6 1 0 1.769570 -0.000436 -0.923527 7 1 0 1.753052 -0.000980 0.943220 8 8 0 0.307039 -1.166684 -0.006047 9 8 0 0.307841 1.166222 -0.003311 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6775669 8.3710571 4.3908931 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 117.0970179134 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\ja1915\13Dioxoleoptimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999925 0.000001 0.000738 0.012218 Ang= 1.40 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) = -0.880190741991E-01 A.U. after 11 cycles NFock= 10 Conv=0.74D-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 -0.000014114 -0.000335521 0.000137331 2 6 0.000633541 0.000626378 0.000303207 3 6 0.000052801 -0.000935910 0.000399721 4 1 -0.000286041 0.000434876 0.000137366 5 1 -0.000058385 -0.000334489 -0.000241690 6 1 0.000018981 0.000050549 -0.000021415 7 1 -0.000038197 -0.000035473 -0.000018732 8 8 -0.000105760 0.000105620 -0.000556939 9 8 -0.000202826 0.000423969 -0.000138849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000935910 RMS 0.000338757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000547702 RMS 0.000228957 Search for a local minimum. Step number 11 out of a maximum of 47 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 7 6 8 9 10 11 DE= -4.39D-05 DEPred=-6.37D-05 R= 6.89D-01 TightC=F SS= 1.41D+00 RLast= 7.38D-02 DXNew= 6.0000D-01 2.2126D-01 Trust test= 6.89D-01 RLast= 7.38D-02 DXMaxT set to 3.57D-01 ITU= 1 -1 1 0 -1 0 0 1 1 1 0 Eigenvalues --- 0.00206 0.00706 0.01664 0.02621 0.05229 Eigenvalues --- 0.06108 0.06404 0.07103 0.07813 0.08161 Eigenvalues --- 0.15339 0.19374 0.19696 0.20370 0.22942 Eigenvalues --- 0.23518 0.24501 0.26156 0.34283 0.37365 Eigenvalues --- 0.57319 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-5.66350552D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.49347 0.25455 0.25198 Iteration 1 RMS(Cart)= 0.00687150 RMS(Int)= 0.00004833 Iteration 2 RMS(Cart)= 0.00005325 RMS(Int)= 0.00002146 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54198 0.00048 0.00134 -0.00111 0.00023 2.54220 R2 2.01924 -0.00010 -0.00073 0.00079 0.00006 2.01930 R3 2.65090 -0.00030 0.00212 -0.00176 0.00035 2.65125 R4 2.01829 0.00020 -0.00036 0.00109 0.00073 2.01902 R5 2.65164 -0.00007 -0.00052 -0.00001 -0.00053 2.65111 R6 2.07375 0.00000 0.00026 -0.00005 0.00021 2.07397 R7 2.07367 -0.00001 0.00016 0.00014 0.00030 2.07397 R8 2.75787 -0.00031 -0.00220 0.00097 -0.00123 2.75663 R9 2.75757 -0.00035 -0.00037 -0.00050 -0.00087 2.75670 A1 2.37975 0.00050 0.00674 -0.00204 0.00471 2.38446 A2 1.93069 0.00004 -0.00036 0.00042 0.00005 1.93075 A3 1.97275 -0.00055 -0.00639 0.00162 -0.00476 1.96798 A4 2.38931 -0.00026 -0.00135 -0.00212 -0.00344 2.38587 A5 1.93034 -0.00008 -0.00024 0.00038 0.00014 1.93049 A6 1.96351 0.00035 0.00154 0.00174 0.00331 1.96683 A7 2.03423 0.00000 -0.00124 0.00043 -0.00081 2.03343 A8 1.89054 0.00000 0.00139 0.00038 0.00178 1.89232 A9 1.89193 -0.00001 0.00024 0.00010 0.00035 1.89228 A10 1.89389 -0.00023 -0.00050 -0.00134 -0.00184 1.89205 A11 1.89276 -0.00019 -0.00112 0.00047 -0.00066 1.89210 A12 1.85230 0.00047 0.00149 -0.00008 0.00140 1.85370 A13 1.85565 -0.00021 -0.00069 -0.00011 -0.00082 1.85483 A14 1.85564 -0.00022 -0.00014 -0.00046 -0.00062 1.85502 D1 -0.01093 0.00007 0.00707 0.00387 0.01092 -0.00002 D2 3.13822 -0.00002 -0.00010 0.00392 0.00385 -3.14111 D3 3.12947 0.00019 0.00896 0.00391 0.01282 -3.14090 D4 -0.00456 0.00010 0.00179 0.00396 0.00575 0.00119 D5 0.01341 -0.00019 -0.00919 -0.00733 -0.01652 -0.00311 D6 -3.12907 -0.00010 -0.00782 -0.00730 -0.01511 3.13901 D7 -0.00629 0.00004 0.00639 0.00112 0.00753 0.00125 D8 3.14090 -0.00003 0.00122 0.00118 0.00231 -3.13998 D9 -2.04510 -0.00003 0.01092 0.00744 0.01836 -2.02674 D10 2.01444 0.00012 0.01186 0.00754 0.01941 2.03386 D11 -0.01662 0.00020 0.01265 0.00769 0.02036 0.00373 D12 2.04160 0.00009 -0.00914 -0.00502 -0.01417 2.02744 D13 -2.01777 -0.00004 -0.01128 -0.00410 -0.01538 -2.03315 D14 0.01406 -0.00015 -0.01164 -0.00547 -0.01712 -0.00306 Item Value Threshold Converged? Maximum Force 0.000548 0.000450 NO RMS Force 0.000229 0.000300 YES Maximum Displacement 0.025654 0.001800 NO RMS Displacement 0.006876 0.001200 NO Predicted change in Energy=-1.286266D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411275 0.195015 -0.379424 2 6 0 -0.066088 0.198188 -0.364293 3 6 0 -0.746699 2.372701 -0.135834 4 1 0 -2.185264 -0.536568 -0.466368 5 1 0 0.714029 -0.528538 -0.433616 6 1 0 -0.759578 2.844265 0.855105 7 1 0 -0.738002 3.049088 -1.000082 8 8 0 -1.910052 1.499534 -0.245992 9 8 0 0.423018 1.504930 -0.218185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345276 0.000000 3 C 2.289828 2.289963 0.000000 4 H 1.068565 2.245260 3.262295 0.000000 5 H 2.245748 1.068420 3.261839 2.899490 0.000000 6 H 2.994544 2.994926 1.097496 3.899859 3.899759 7 H 2.997373 2.997219 1.097497 3.903376 3.902395 8 O 1.402979 2.260022 1.458748 2.066402 3.321759 9 O 2.259758 1.402906 1.458783 3.321512 2.065452 6 7 8 9 6 H 0.000000 7 H 1.866585 0.000000 8 O 2.084300 2.084100 0.000000 9 O 2.084299 2.084167 2.333242 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 -1.004859 -0.673486 -0.000608 2 6 0 -1.006132 0.671789 0.000005 3 6 0 1.183380 0.000993 -0.001091 4 1 0 -1.738058 -1.450821 -0.001635 5 1 0 -1.739603 1.448668 -0.000324 6 1 0 1.758753 0.001343 -0.935673 7 1 0 1.762931 0.001688 0.930907 8 8 0 0.308675 -1.166411 0.001307 9 8 0 0.306530 1.166830 0.000804 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6841119 8.3687116 4.3917969 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 117.1031885568 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\ja1915\13Dioxoleoptimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000025 -0.000536 -0.000717 Ang= 0.10 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) = -0.880308804011E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-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 -0.000337591 -0.000109517 -0.000081819 2 6 0.000314381 0.000042441 0.000060687 3 6 0.000016825 -0.000056196 -0.000094490 4 1 0.000009513 0.000128732 -0.000003861 5 1 -0.000031590 -0.000011460 -0.000010761 6 1 0.000006705 0.000009607 -0.000003856 7 1 -0.000002576 0.000001500 0.000012233 8 8 0.000022666 -0.000086600 0.000088000 9 8 0.000001667 0.000081493 0.000033867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337591 RMS 0.000103838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000285666 RMS 0.000061040 Search for a local minimum. Step number 12 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 7 6 8 9 10 11 12 DE= -1.18D-05 DEPred=-1.29D-05 R= 9.18D-01 TightC=F SS= 1.41D+00 RLast= 5.33D-02 DXNew= 6.0000D-01 1.5975D-01 Trust test= 9.18D-01 RLast= 5.33D-02 DXMaxT set to 3.57D-01 ITU= 1 1 -1 1 0 -1 0 0 1 1 1 0 Eigenvalues --- 0.00241 0.00778 0.01714 0.02598 0.05216 Eigenvalues --- 0.06156 0.06464 0.07049 0.07763 0.08005 Eigenvalues --- 0.15379 0.19405 0.19723 0.20491 0.22953 Eigenvalues --- 0.23616 0.24382 0.26193 0.32946 0.37099 Eigenvalues --- 0.57381 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-3.26927642D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.68615 0.14414 0.08445 0.08526 Iteration 1 RMS(Cart)= 0.00231441 RMS(Int)= 0.00000773 Iteration 2 RMS(Cart)= 0.00000483 RMS(Int)= 0.00000662 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000662 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54220 0.00029 0.00038 0.00037 0.00075 2.54295 R2 2.01930 -0.00009 -0.00026 -0.00026 -0.00052 2.01878 R3 2.65125 -0.00009 0.00059 -0.00078 -0.00019 2.65106 R4 2.01902 -0.00001 -0.00035 0.00021 -0.00014 2.01888 R5 2.65111 0.00003 0.00000 -0.00033 -0.00033 2.65077 R6 2.07397 0.00000 0.00002 -0.00003 -0.00001 2.07396 R7 2.07397 -0.00001 -0.00004 0.00006 0.00002 2.07399 R8 2.75663 0.00001 -0.00035 0.00016 -0.00018 2.75645 R9 2.75670 -0.00003 0.00014 -0.00037 -0.00023 2.75647 A1 2.38446 0.00011 0.00077 0.00089 0.00166 2.38612 A2 1.93075 -0.00006 -0.00013 -0.00012 -0.00025 1.93050 A3 1.96798 -0.00006 -0.00064 -0.00078 -0.00141 1.96657 A4 2.38587 -0.00002 0.00065 -0.00140 -0.00074 2.38513 A5 1.93049 -0.00002 -0.00013 0.00011 -0.00002 1.93047 A6 1.96683 0.00004 -0.00055 0.00129 0.00075 1.96758 A7 2.03343 -0.00001 -0.00017 -0.00018 -0.00035 2.03308 A8 1.89232 -0.00001 -0.00009 0.00014 0.00005 1.89237 A9 1.89228 -0.00003 -0.00003 -0.00006 -0.00009 1.89219 A10 1.89205 -0.00001 0.00041 -0.00035 0.00006 1.89210 A11 1.89210 0.00001 -0.00017 0.00040 0.00023 1.89233 A12 1.85370 0.00006 0.00006 0.00007 0.00014 1.85384 A13 1.85483 0.00004 0.00003 0.00006 0.00009 1.85492 A14 1.85502 -0.00003 0.00014 -0.00011 0.00003 1.85505 D1 -0.00002 0.00001 -0.00101 0.00317 0.00216 0.00214 D2 -3.14111 -0.00001 -0.00122 0.00240 0.00119 -3.13993 D3 -3.14090 -0.00001 -0.00099 0.00157 0.00057 -3.14033 D4 0.00119 -0.00003 -0.00120 0.00080 -0.00040 0.00079 D5 -0.00311 0.00004 0.00210 0.00203 0.00413 0.00102 D6 3.13901 0.00003 0.00210 0.00084 0.00294 -3.14123 D7 0.00125 0.00001 -0.00023 -0.00328 -0.00350 -0.00225 D8 -3.13998 -0.00001 -0.00034 -0.00385 -0.00422 3.13899 D9 -2.02674 -0.00002 -0.00211 -0.00394 -0.00605 -2.03279 D10 2.03386 0.00000 -0.00211 -0.00358 -0.00569 2.02817 D11 0.00373 -0.00004 -0.00215 -0.00391 -0.00605 -0.00232 D12 2.02744 0.00002 0.00139 0.00453 0.00592 2.03335 D13 -2.03315 -0.00001 0.00105 0.00453 0.00558 -2.02757 D14 -0.00306 0.00002 0.00147 0.00436 0.00583 0.00277 Item Value Threshold Converged? Maximum Force 0.000286 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.006713 0.001800 NO RMS Displacement 0.002315 0.001200 NO Predicted change in Energy=-8.636297D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411102 0.194806 -0.379935 2 6 0 -0.065526 0.198335 -0.364268 3 6 0 -0.746779 2.372381 -0.135378 4 1 0 -2.185877 -0.535403 -0.468046 5 1 0 0.714246 -0.528426 -0.435924 6 1 0 -0.759811 2.847254 0.853972 7 1 0 -0.738160 3.046179 -1.001663 8 8 0 -1.909959 1.498805 -0.242814 9 8 0 0.423057 1.504683 -0.214633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345672 0.000000 3 C 2.289753 2.289753 0.000000 4 H 1.068290 2.246114 3.261423 0.000000 5 H 2.245730 1.068345 3.261840 2.900309 0.000000 6 H 2.997030 2.997150 1.097492 3.901764 3.902806 7 H 2.994950 2.994815 1.097509 3.899790 3.899659 8 O 1.402880 2.260067 1.458652 2.065154 3.321657 9 O 2.259922 1.402729 1.458663 3.321552 2.065743 6 7 8 9 6 H 0.000000 7 H 1.866392 0.000000 8 O 2.084249 2.084066 0.000000 9 O 2.084128 2.084238 2.333194 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 -1.005142 -0.673273 0.000080 2 6 0 -1.005775 0.672399 0.000391 3 6 0 1.183207 0.000591 0.000799 4 1 0 -1.737229 -1.451278 -0.000454 5 1 0 -1.739399 1.449029 0.001784 6 1 0 1.762589 0.000813 -0.931298 7 1 0 1.759077 0.000946 0.935091 8 8 0 0.308190 -1.166460 -0.000549 9 8 0 0.306963 1.166734 -0.001045 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6857976 8.3677979 4.3919467 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 117.1047887735 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\ja1915\13Dioxoleoptimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 0.000199 0.000156 Ang= -0.03 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) = -0.880310590429E-01 A.U. after 10 cycles NFock= 9 Conv=0.65D-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 0.000134379 0.000017719 0.000023857 2 6 -0.000250271 -0.000107393 -0.000013273 3 6 -0.000020826 0.000055106 0.000039393 4 1 0.000021563 -0.000072354 -0.000029479 5 1 0.000014454 0.000002861 0.000035439 6 1 0.000000287 -0.000014735 0.000005316 7 1 0.000008541 0.000014161 -0.000005219 8 8 0.000013991 0.000031354 0.000002372 9 8 0.000077882 0.000073282 -0.000058406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250271 RMS 0.000067475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000169343 RMS 0.000041648 Search for a local minimum. Step number 13 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 7 6 8 9 10 11 12 13 DE= -1.79D-07 DEPred=-8.64D-07 R= 2.07D-01 Trust test= 2.07D-01 RLast= 1.66D-02 DXMaxT set to 3.57D-01 ITU= 0 1 1 -1 1 0 -1 0 0 1 1 1 0 Eigenvalues --- 0.00466 0.00798 0.01604 0.02607 0.05228 Eigenvalues --- 0.06184 0.06705 0.07173 0.07861 0.08421 Eigenvalues --- 0.15398 0.19371 0.19652 0.20606 0.22951 Eigenvalues --- 0.23595 0.24591 0.26182 0.31521 0.39342 Eigenvalues --- 0.60217 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.46740434D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.46148 0.41925 0.05991 0.03122 0.02815 Iteration 1 RMS(Cart)= 0.00133885 RMS(Int)= 0.00000287 Iteration 2 RMS(Cart)= 0.00000207 RMS(Int)= 0.00000237 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54295 -0.00017 -0.00028 0.00004 -0.00024 2.54271 R2 2.01878 0.00004 0.00019 -0.00011 0.00008 2.01885 R3 2.65106 0.00006 0.00032 -0.00035 -0.00003 2.65103 R4 2.01888 0.00001 -0.00005 0.00015 0.00010 2.01898 R5 2.65077 0.00011 0.00017 0.00029 0.00045 2.65123 R6 2.07396 0.00000 0.00001 0.00003 0.00004 2.07400 R7 2.07399 0.00001 -0.00003 0.00004 0.00001 2.07400 R8 2.75645 0.00002 -0.00002 0.00007 0.00005 2.75651 R9 2.75647 0.00002 0.00020 -0.00021 -0.00001 2.75646 A1 2.38612 -0.00007 -0.00065 0.00007 -0.00057 2.38555 A2 1.93050 0.00000 0.00008 -0.00013 -0.00005 1.93045 A3 1.96657 0.00007 0.00056 0.00006 0.00062 1.96719 A4 2.38513 0.00000 0.00061 -0.00042 0.00019 2.38532 A5 1.93047 0.00003 -0.00003 0.00017 0.00014 1.93061 A6 1.96758 -0.00003 -0.00058 0.00025 -0.00033 1.96725 A7 2.03308 0.00000 0.00014 -0.00011 0.00003 2.03311 A8 1.89237 0.00001 -0.00008 -0.00010 -0.00018 1.89219 A9 1.89219 0.00001 0.00003 0.00009 0.00012 1.89231 A10 1.89210 0.00001 0.00014 0.00002 0.00016 1.89226 A11 1.89233 0.00000 -0.00018 0.00000 -0.00018 1.89214 A12 1.85384 -0.00004 -0.00008 0.00013 0.00006 1.85390 A13 1.85492 0.00002 -0.00003 0.00010 0.00007 1.85499 A14 1.85505 -0.00002 0.00005 -0.00027 -0.00022 1.85483 D1 0.00214 -0.00001 -0.00171 -0.00063 -0.00234 -0.00020 D2 -3.13993 -0.00001 -0.00114 -0.00139 -0.00253 3.14073 D3 -3.14033 -0.00002 -0.00084 -0.00069 -0.00153 3.14133 D4 0.00079 -0.00002 -0.00026 -0.00145 -0.00172 -0.00093 D5 0.00102 0.00000 -0.00132 0.00072 -0.00060 0.00041 D6 -3.14123 0.00000 -0.00068 0.00068 0.00000 -3.14123 D7 -0.00225 0.00002 0.00173 0.00155 0.00329 0.00104 D8 3.13899 0.00002 0.00218 0.00098 0.00315 -3.14105 D9 -2.03279 0.00002 0.00235 0.00012 0.00247 -2.03032 D10 2.02817 0.00000 0.00213 0.00031 0.00245 2.03061 D11 -0.00232 0.00001 0.00231 0.00024 0.00255 0.00023 D12 2.03335 -0.00002 -0.00257 -0.00106 -0.00363 2.02972 D13 -2.02757 -0.00001 -0.00249 -0.00115 -0.00364 -2.03121 D14 0.00277 -0.00002 -0.00246 -0.00106 -0.00352 -0.00075 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.004985 0.001800 NO RMS Displacement 0.001339 0.001200 NO Predicted change in Energy=-3.766557D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411236 0.194833 -0.379799 2 6 0 -0.065790 0.198267 -0.363940 3 6 0 -0.746717 2.372472 -0.135659 4 1 0 -2.185656 -0.535776 -0.468205 5 1 0 0.714099 -0.528612 -0.433900 6 1 0 -0.759185 2.845715 0.854502 7 1 0 -0.738655 3.047681 -1.000855 8 8 0 -1.909941 1.498966 -0.243561 9 8 0 0.423169 1.505069 -0.217271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345545 0.000000 3 C 2.289826 2.289747 0.000000 4 H 1.068330 2.245779 3.261754 0.000000 5 H 2.245741 1.068398 3.261782 2.899966 0.000000 6 H 2.995972 2.995727 1.097512 3.901135 3.900850 7 H 2.996134 2.996259 1.097514 3.901114 3.901513 8 O 1.402865 2.259913 1.458680 2.065589 3.321579 9 O 2.260127 1.402970 1.458657 3.321743 2.065775 6 7 8 9 6 H 0.000000 7 H 1.866430 0.000000 8 O 2.084159 2.084208 0.000000 9 O 2.084224 2.084104 2.333266 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 -1.005980 -0.672125 0.000159 2 6 0 -1.005010 0.673419 -0.000312 3 6 0 1.183226 -0.000797 -0.000142 4 1 0 -1.739467 -1.448866 0.000600 5 1 0 -1.737599 1.451100 -0.000565 6 1 0 1.760580 -0.001129 -0.933520 7 1 0 1.761110 -0.001300 0.932910 8 8 0 0.306773 -1.166807 -0.000054 9 8 0 0.308472 1.166459 0.000348 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6850723 8.3678444 4.3917772 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 117.1035288123 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\ja1915\13Dioxoleoptimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000009 -0.000105 0.000603 Ang= -0.07 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) = -0.880313128072E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-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 0.000063263 0.000012926 0.000029376 2 6 0.000015567 -0.000010052 -0.000055396 3 6 0.000000455 0.000057421 -0.000006635 4 1 -0.000004331 -0.000021390 0.000010187 5 1 -0.000010302 0.000015689 0.000002393 6 1 -0.000002263 -0.000002709 0.000000526 7 1 -0.000002590 -0.000001762 0.000000351 8 8 -0.000024726 0.000025533 -0.000015856 9 8 -0.000035073 -0.000075656 0.000035055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075656 RMS 0.000028832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041876 RMS 0.000018564 Search for a local minimum. Step number 14 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 7 6 8 9 10 11 12 13 14 DE= -2.54D-07 DEPred=-3.77D-07 R= 6.74D-01 Trust test= 6.74D-01 RLast= 9.85D-03 DXMaxT set to 3.57D-01 ITU= 0 0 1 1 -1 1 0 -1 0 0 1 1 1 0 Eigenvalues --- 0.00528 0.00906 0.02397 0.02594 0.05252 Eigenvalues --- 0.06145 0.06699 0.07207 0.07911 0.08517 Eigenvalues --- 0.15488 0.19466 0.19780 0.20793 0.22947 Eigenvalues --- 0.23718 0.24614 0.26198 0.35113 0.38482 Eigenvalues --- 0.60506 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-3.16910469D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.48160 0.27401 0.21938 0.02084 0.00416 Iteration 1 RMS(Cart)= 0.00030227 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54271 -0.00003 -0.00007 0.00003 -0.00004 2.54267 R2 2.01885 0.00002 0.00008 -0.00002 0.00006 2.01892 R3 2.65103 0.00004 0.00009 -0.00001 0.00008 2.65112 R4 2.01898 -0.00002 -0.00003 -0.00005 -0.00008 2.01890 R5 2.65123 -0.00004 -0.00017 0.00006 -0.00011 2.65112 R6 2.07400 0.00000 -0.00002 0.00000 -0.00002 2.07398 R7 2.07400 0.00000 -0.00002 -0.00001 -0.00002 2.07398 R8 2.75651 0.00001 0.00002 0.00001 0.00004 2.75655 R9 2.75646 0.00003 0.00010 -0.00001 0.00009 2.75656 A1 2.38555 -0.00002 -0.00014 -0.00001 -0.00015 2.38540 A2 1.93045 0.00002 0.00008 0.00001 0.00008 1.93053 A3 1.96719 0.00000 0.00006 0.00000 0.00007 1.96726 A4 2.38532 0.00001 0.00009 -0.00001 0.00008 2.38541 A5 1.93061 -0.00002 -0.00007 -0.00003 -0.00009 1.93052 A6 1.96725 0.00000 -0.00003 0.00004 0.00001 1.96726 A7 2.03311 0.00000 0.00009 0.00000 0.00009 2.03320 A8 1.89219 0.00000 0.00005 -0.00002 0.00003 1.89222 A9 1.89231 0.00001 -0.00006 -0.00004 -0.00009 1.89222 A10 1.89226 0.00001 -0.00004 0.00002 -0.00002 1.89224 A11 1.89214 0.00001 0.00004 0.00004 0.00009 1.89223 A12 1.85390 -0.00003 -0.00010 -0.00001 -0.00011 1.85379 A13 1.85499 -0.00001 -0.00005 0.00002 -0.00003 1.85497 A14 1.85483 0.00004 0.00013 0.00001 0.00014 1.85497 D1 -0.00020 -0.00001 0.00036 -0.00015 0.00021 0.00001 D2 3.14073 0.00002 0.00088 -0.00001 0.00087 -3.14159 D3 3.14133 0.00000 0.00033 -0.00005 0.00028 -3.14158 D4 -0.00093 0.00002 0.00085 0.00009 0.00094 0.00001 D5 0.00041 -0.00001 -0.00035 -0.00008 -0.00042 -0.00001 D6 -3.14123 -0.00001 -0.00037 0.00000 -0.00037 3.14159 D7 0.00104 -0.00002 -0.00098 -0.00006 -0.00104 0.00000 D8 -3.14105 -0.00001 -0.00059 0.00004 -0.00055 3.14159 D9 -2.03032 0.00001 -0.00016 0.00009 -0.00007 -2.03039 D10 2.03061 0.00000 -0.00028 0.00009 -0.00018 2.03043 D11 0.00023 0.00000 -0.00026 0.00004 -0.00022 0.00001 D12 2.02972 0.00000 0.00071 -0.00003 0.00068 2.03040 D13 -2.03121 0.00001 0.00081 -0.00003 0.00078 -2.03043 D14 -0.00075 0.00001 0.00074 0.00001 0.00075 0.00000 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001121 0.001800 YES RMS Displacement 0.000302 0.001200 YES Predicted change in Energy=-6.135236D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3455 -DE/DX = 0.0 ! ! R2 R(1,4) 1.0683 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4029 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0684 -DE/DX = 0.0 ! ! R5 R(2,9) 1.403 -DE/DX = 0.0 ! ! R6 R(3,6) 1.0975 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0975 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4587 -DE/DX = 0.0 ! ! R9 R(3,9) 1.4587 -DE/DX = 0.0 ! ! A1 A(2,1,4) 136.6818 -DE/DX = 0.0 ! ! A2 A(2,1,8) 110.6065 -DE/DX = 0.0 ! ! A3 A(4,1,8) 112.7117 -DE/DX = 0.0 ! ! A4 A(1,2,5) 136.6689 -DE/DX = 0.0 ! ! A5 A(1,2,9) 110.6158 -DE/DX = 0.0 ! ! A6 A(5,2,9) 112.7153 -DE/DX = 0.0 ! ! A7 A(6,3,7) 116.4886 -DE/DX = 0.0 ! ! A8 A(6,3,8) 108.4147 -DE/DX = 0.0 ! ! A9 A(6,3,9) 108.4214 -DE/DX = 0.0 ! ! A10 A(7,3,8) 108.4185 -DE/DX = 0.0 ! ! A11 A(7,3,9) 108.4119 -DE/DX = 0.0 ! ! A12 A(8,3,9) 106.2207 -DE/DX = 0.0 ! ! A13 A(1,8,3) 106.2833 -DE/DX = 0.0 ! ! A14 A(2,9,3) 106.2737 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -0.0117 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) -180.0496 -DE/DX = 0.0 ! ! D3 D(8,1,2,5) -180.0153 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0532 -DE/DX = 0.0 ! ! D5 D(2,1,8,3) 0.0237 -DE/DX = 0.0 ! ! D6 D(4,1,8,3) 180.021 -DE/DX = 0.0 ! ! D7 D(1,2,9,3) 0.0595 -DE/DX = 0.0 ! ! D8 D(5,2,9,3) 180.0313 -DE/DX = 0.0 ! ! D9 D(6,3,8,1) -116.3287 -DE/DX = 0.0 ! ! D10 D(7,3,8,1) 116.3455 -DE/DX = 0.0 ! ! D11 D(9,3,8,1) 0.013 -DE/DX = 0.0 ! ! D12 D(6,3,9,2) 116.2943 -DE/DX = 0.0 ! ! D13 D(7,3,9,2) -116.3799 -DE/DX = 0.0 ! ! D14 D(8,3,9,2) -0.0429 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.411236 0.194833 -0.379799 2 6 0 -0.065790 0.198267 -0.363940 3 6 0 -0.746717 2.372472 -0.135659 4 1 0 -2.185656 -0.535776 -0.468205 5 1 0 0.714099 -0.528612 -0.433900 6 1 0 -0.759185 2.845715 0.854502 7 1 0 -0.738655 3.047681 -1.000855 8 8 0 -1.909941 1.498966 -0.243561 9 8 0 0.423169 1.505069 -0.217271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345545 0.000000 3 C 2.289826 2.289747 0.000000 4 H 1.068330 2.245779 3.261754 0.000000 5 H 2.245741 1.068398 3.261782 2.899966 0.000000 6 H 2.995972 2.995727 1.097512 3.901135 3.900850 7 H 2.996134 2.996259 1.097514 3.901114 3.901513 8 O 1.402865 2.259913 1.458680 2.065589 3.321579 9 O 2.260127 1.402970 1.458657 3.321743 2.065775 6 7 8 9 6 H 0.000000 7 H 1.866430 0.000000 8 O 2.084159 2.084208 0.000000 9 O 2.084224 2.084104 2.333266 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 -1.005980 -0.672125 0.000159 2 6 0 -1.005010 0.673419 -0.000312 3 6 0 1.183226 -0.000797 -0.000142 4 1 0 -1.739467 -1.448866 0.000600 5 1 0 -1.737599 1.451100 -0.000565 6 1 0 1.760580 -0.001129 -0.933520 7 1 0 1.761110 -0.001300 0.932910 8 8 0 0.306773 -1.166807 -0.000054 9 8 0 0.308472 1.166459 0.000348 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6850723 8.3678444 4.3917772 ********************************************************************** 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 -1.07432 -0.98205 -0.88867 -0.81684 Alpha occ. eigenvalues -- -0.66273 -0.63579 -0.58502 -0.58049 -0.50998 Alpha occ. eigenvalues -- -0.49667 -0.47087 -0.46540 -0.32462 Alpha virt. eigenvalues -- 0.02394 0.04730 0.06923 0.09753 0.14993 Alpha virt. eigenvalues -- 0.16277 0.17399 0.18072 0.19875 0.20036 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18425 -1.07432 -0.98205 -0.88867 -0.81684 1 1 C 1S 0.30237 -0.15640 0.46786 0.20698 -0.35748 2 1PX 0.18275 -0.14612 -0.06711 -0.15996 0.01325 3 1PY 0.07656 0.11886 0.13145 0.21950 0.26199 4 1PZ -0.00004 0.00002 -0.00004 -0.00005 -0.00007 5 2 C 1S 0.30230 0.15631 0.46785 0.20706 0.35754 6 1PX 0.18257 0.14631 -0.06724 -0.16025 -0.01282 7 1PY -0.07686 0.11868 -0.13135 -0.21923 0.26194 8 1PZ 0.00009 0.00007 0.00008 -0.00004 -0.00002 9 3 C 1S 0.32605 0.00017 -0.42042 0.48805 -0.00012 10 1PX -0.19675 0.00013 -0.02627 0.12655 -0.00030 11 1PY 0.00012 0.24423 0.00011 -0.00014 -0.29843 12 1PZ 0.00004 0.00003 -0.00003 -0.00005 -0.00013 13 4 H 1S 0.06463 -0.06345 0.19140 0.07320 -0.27377 14 5 H 1S 0.06459 0.06339 0.19138 0.07326 0.27373 15 6 H 1S 0.09985 0.00006 -0.19036 0.25362 -0.00003 16 7 H 1S 0.09983 0.00006 -0.19039 0.25361 -0.00013 17 8 O 1S 0.48046 -0.62716 -0.15209 -0.36151 0.13934 18 1PX -0.07043 0.06796 -0.26714 0.16046 0.40039 19 1PY 0.21679 -0.09023 -0.05759 0.17363 0.06461 20 1PZ 0.00002 -0.00002 0.00002 -0.00005 -0.00011 21 9 O 1S 0.48026 0.62737 -0.15177 -0.36161 -0.13927 22 1PX -0.07065 -0.06796 -0.26698 0.16014 -0.40038 23 1PY -0.21666 -0.09027 0.05793 -0.17382 0.06513 24 1PZ -0.00013 -0.00011 0.00000 -0.00004 -0.00011 6 7 8 9 10 O O O O O Eigenvalues -- -0.66273 -0.63579 -0.58502 -0.58049 -0.50998 1 1 C 1S -0.10191 0.00005 0.01689 -0.19200 -0.04057 2 1PX 0.26848 -0.00020 -0.32714 0.33105 -0.09751 3 1PY 0.28990 0.00026 0.22285 0.13385 -0.42773 4 1PZ -0.00014 0.21989 -0.00027 -0.00027 0.00041 5 2 C 1S -0.10195 -0.00002 0.01651 0.19203 -0.04032 6 1PX 0.26805 -0.00017 -0.32694 -0.33142 -0.09653 7 1PY -0.29029 -0.00018 -0.22266 0.13386 0.42781 8 1PZ 0.00006 0.21986 -0.00023 -0.00038 -0.00028 9 3 C 1S -0.12183 -0.00011 -0.15396 -0.00013 0.07270 10 1PX -0.32926 -0.00009 -0.33045 0.00010 -0.40825 11 1PY 0.00031 -0.00028 -0.00007 0.37328 0.00065 12 1PZ -0.00003 0.59809 -0.00024 0.00044 0.00008 13 4 H 1S -0.30206 0.00005 0.04888 -0.33250 0.26283 14 5 H 1S -0.30206 -0.00005 0.04833 0.33255 0.26272 15 6 H 1S -0.18062 -0.32929 -0.20726 -0.00038 -0.12902 16 7 H 1S -0.18075 0.32899 -0.20765 0.00011 -0.12907 17 8 O 1S -0.18850 0.00004 0.17703 0.08022 -0.13970 18 1PX -0.04345 0.00049 0.44658 -0.36596 -0.00700 19 1PY 0.33253 0.00013 -0.02703 -0.12109 0.33781 20 1PZ -0.00008 0.40557 -0.00049 0.00017 0.00063 21 9 O 1S -0.18848 0.00013 0.17716 -0.07988 -0.14026 22 1PX -0.04373 0.00004 0.44608 0.36655 -0.00769 23 1PY -0.33244 -0.00010 0.02670 -0.12138 -0.33934 24 1PZ -0.00008 0.40551 -0.00001 -0.00006 -0.00069 11 12 13 14 15 O O O O V Eigenvalues -- -0.49667 -0.47087 -0.46540 -0.32462 0.02394 1 1 C 1S 0.07708 -0.00010 -0.00015 -0.00005 0.00007 2 1PX 0.19886 0.00015 -0.00015 -0.00005 0.00038 3 1PY 0.03453 0.00026 -0.00052 -0.00027 0.00010 4 1PZ -0.00012 0.47765 -0.20102 -0.47321 0.67756 5 2 C 1S -0.07722 0.00001 -0.00001 0.00007 0.00020 6 1PX -0.19906 -0.00035 -0.00008 0.00010 0.00041 7 1PY 0.03592 0.00007 0.00045 -0.00015 -0.00008 8 1PZ 0.00014 0.47655 0.20360 -0.47326 -0.67753 9 3 C 1S 0.00011 0.00002 0.00013 0.00001 -0.00010 10 1PX -0.00064 -0.00010 -0.00026 -0.00003 0.00011 11 1PY -0.23906 0.00032 0.00015 -0.00016 -0.00019 12 1PZ -0.00019 -0.41916 -0.00110 -0.13225 0.00000 13 4 H 1S -0.08342 -0.00016 0.00024 0.00002 0.00010 14 5 H 1S 0.08410 0.00015 0.00027 0.00000 0.00004 15 6 H 1S -0.00002 0.30750 0.00079 0.16674 -0.00001 16 7 H 1S -0.00025 -0.30746 -0.00085 -0.16666 0.00001 17 8 O 1S -0.19818 0.00012 -0.00002 -0.00007 -0.00008 18 1PX -0.13496 -0.00008 -0.00020 0.00008 0.00014 19 1PY 0.60061 -0.00025 -0.00015 -0.00011 -0.00014 20 1PZ -0.00038 0.30179 -0.67671 0.48940 -0.20233 21 9 O 1S 0.19783 -0.00005 -0.00021 0.00010 0.00002 22 1PX 0.13570 0.00014 -0.00031 -0.00018 0.00022 23 1PY 0.59957 -0.00028 -0.00102 -0.00025 -0.00005 24 1PZ 0.00075 0.29814 0.67837 0.48941 0.20229 16 17 18 19 20 V V V V V Eigenvalues -- 0.04730 0.06923 0.09753 0.14993 0.16277 1 1 C 1S -0.10338 -0.14848 0.12609 0.32246 0.43200 2 1PX -0.28647 -0.30117 0.35545 0.33612 -0.20715 3 1PY 0.16594 0.09406 -0.10723 -0.05560 0.45104 4 1PZ 0.00000 0.00019 -0.00034 0.00001 -0.00013 5 2 C 1S 0.10337 -0.14866 0.12626 -0.32243 -0.43190 6 1PX 0.28664 -0.30143 0.35561 -0.33599 0.20783 7 1PY 0.16557 -0.09367 0.10666 -0.05514 0.45085 8 1PZ -0.00015 -0.00028 0.00043 -0.00024 -0.00015 9 3 C 1S -0.00010 -0.31447 -0.27114 0.00003 0.00008 10 1PX 0.00064 0.45180 0.45154 0.00037 -0.00002 11 1PY 0.66792 -0.00043 -0.00047 0.43603 -0.12363 12 1PZ 0.00006 -0.00013 -0.00009 -0.00006 0.00018 13 4 H 1S 0.12360 0.00945 0.13961 -0.09875 -0.21119 14 5 H 1S -0.12358 0.00954 0.13956 0.09886 0.21109 15 6 H 1S 0.00004 0.08635 -0.06826 -0.00016 0.00006 16 7 H 1S 0.00000 0.08639 -0.06840 0.00005 -0.00027 17 8 O 1S 0.19795 0.16537 -0.02508 -0.03021 0.02510 18 1PX 0.02168 -0.15050 0.40142 0.41749 -0.08896 19 1PY 0.31907 0.41132 0.14684 0.00732 -0.07903 20 1PZ 0.00003 0.00001 0.00002 -0.00007 0.00002 21 9 O 1S -0.19787 0.16543 -0.02501 0.03015 -0.02511 22 1PX -0.02121 -0.15113 0.40134 -0.41734 0.08894 23 1PY 0.31893 -0.41129 -0.14745 0.00791 -0.07913 24 1PZ 0.00038 -0.00020 0.00000 -0.00004 0.00003 21 22 23 24 V V V V Eigenvalues -- 0.17399 0.18072 0.19875 0.20036 1 1 C 1S -0.00060 -0.00004 0.05976 -0.31090 2 1PX 0.06050 0.00010 -0.30153 0.16629 3 1PY -0.00455 -0.00012 -0.40415 0.30394 4 1PZ -0.00005 0.00879 0.00021 -0.00012 5 2 C 1S -0.00080 0.00012 -0.06157 -0.31056 6 1PX 0.06055 -0.00023 0.30196 0.16422 7 1PY 0.00459 -0.00005 -0.40633 -0.30168 8 1PZ 0.00008 0.00878 0.00013 0.00006 9 3 C 1S -0.50713 0.00006 0.00023 0.07301 10 1PX -0.38867 0.00021 -0.00004 -0.03508 11 1PY 0.00029 0.00004 0.05723 -0.00017 12 1PZ 0.00018 0.67015 0.00010 0.00012 13 4 H 1S 0.04302 0.00001 -0.48204 0.52078 14 5 H 1S 0.04314 -0.00021 0.48509 0.51796 15 6 H 1S 0.53329 0.51893 -0.00003 -0.02578 16 7 H 1S 0.53318 -0.51902 -0.00016 -0.02593 17 8 O 1S -0.03116 -0.00001 0.02845 -0.00195 18 1PX 0.07023 0.00006 -0.00146 -0.08983 19 1PY -0.01001 0.00003 0.06889 -0.05198 20 1PZ -0.00001 -0.07773 -0.00003 0.00002 21 9 O 1S -0.03116 0.00001 -0.02845 -0.00179 22 1PX 0.07022 -0.00014 0.00102 -0.08970 23 1PY 0.00989 0.00004 0.06919 0.05168 24 1PZ -0.00003 -0.07773 0.00001 -0.00005 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12107 2 1PX -0.13659 0.84553 3 1PY -0.02727 0.10794 0.97970 4 1PZ 0.00006 -0.00004 0.00012 1.08167 5 2 C 1S 0.34074 -0.01600 0.51349 -0.00029 1.12108 6 1PX -0.01671 0.16198 -0.04221 -0.00021 -0.13654 7 1PY -0.51346 0.04122 -0.57229 0.00044 0.02746 8 1PZ 0.00018 0.00010 0.00051 0.91799 -0.00012 9 3 C 1S 0.01964 0.04051 -0.04784 0.00004 0.01965 10 1PX -0.00207 0.00992 0.02944 -0.00006 -0.00201 11 1PY -0.04323 0.07295 -0.01532 0.00018 0.04323 12 1PZ 0.00000 0.00000 -0.00002 -0.01178 0.00002 13 4 H 1S 0.62078 -0.51296 -0.53914 0.00023 -0.03993 14 5 H 1S -0.03992 -0.02822 -0.03265 0.00002 0.62075 15 6 H 1S 0.02757 0.04462 -0.01035 -0.00914 0.02757 16 7 H 1S 0.02760 0.04463 -0.01031 0.00908 0.02760 17 8 O 1S 0.08952 0.28314 -0.10429 0.00001 0.01901 18 1PX -0.38942 -0.66062 0.28794 0.00010 -0.01408 19 1PY 0.17409 0.34856 0.00751 0.00007 -0.06812 20 1PZ 0.00006 0.00021 -0.00004 0.27555 0.00008 21 9 O 1S 0.01902 -0.03940 0.03300 -0.00011 0.08950 22 1PX -0.01398 -0.04914 0.05090 0.00005 -0.38968 23 1PY 0.06813 0.02505 0.03677 0.00008 -0.17360 24 1PZ -0.00004 0.00003 -0.00014 -0.27276 -0.00023 6 7 8 9 10 6 1PX 0.84525 7 1PY -0.10778 0.97999 8 1PZ -0.00004 0.00004 1.08174 9 3 C 1S 0.04059 0.04778 -0.00002 1.13017 10 1PX 0.00974 -0.02947 0.00008 0.13993 0.87937 11 1PY -0.07298 -0.01518 0.00010 -0.00010 -0.00016 12 1PZ 0.00001 0.00003 -0.01177 -0.00005 0.00008 13 4 H 1S -0.02818 0.03269 0.00000 0.04953 -0.06477 14 5 H 1S -0.51227 0.53983 -0.00017 0.04952 -0.06465 15 6 H 1S 0.04458 0.01023 -0.00910 0.56188 0.39615 16 7 H 1S 0.04468 0.01030 0.00915 0.56186 0.39657 17 8 O 1S -0.03945 -0.03295 0.00006 0.05912 -0.15136 18 1PX -0.04925 -0.05077 -0.00006 0.20737 -0.17857 19 1PY -0.02493 0.03686 -0.00002 0.33581 -0.51612 20 1PZ 0.00007 -0.00009 -0.27281 -0.00003 0.00004 21 9 O 1S 0.28320 0.10390 0.00011 0.05911 -0.15101 22 1PX -0.66147 -0.28706 -0.00031 0.20691 -0.17725 23 1PY -0.34767 0.00834 -0.00012 -0.33611 0.51571 24 1PZ -0.00057 -0.00019 0.27548 -0.00009 0.00014 11 12 13 14 15 11 1PY 0.69040 12 1PZ -0.00004 1.10181 13 4 H 1S -0.07576 0.00001 0.81074 14 5 H 1S 0.07583 0.00002 0.02455 0.81074 15 6 H 1S -0.00024 -0.69569 -0.00166 -0.00164 0.86708 16 7 H 1S -0.00036 0.69546 -0.00165 -0.00166 -0.05560 17 8 O 1S -0.23500 0.00002 -0.00829 0.02525 0.00113 18 1PX -0.41469 0.00004 0.01638 -0.06038 0.00134 19 1PY -0.45956 0.00009 -0.03817 0.04982 -0.04303 20 1PZ -0.00004 0.10418 -0.00001 0.00000 0.08068 21 9 O 1S 0.23521 0.00007 0.02525 -0.00829 0.00117 22 1PX 0.41433 0.00014 -0.06046 0.01646 0.00137 23 1PY -0.46089 -0.00023 -0.04973 0.03815 0.04296 24 1PZ -0.00038 0.10418 -0.00006 0.00008 0.08074 16 17 18 19 20 16 7 H 1S 0.86706 17 8 O 1S 0.00114 1.85902 18 1PX 0.00134 0.09513 1.24105 19 1PY -0.04299 -0.25533 -0.03582 1.38720 20 1PZ -0.08066 -0.00005 0.00012 -0.00007 1.90604 21 9 O 1S 0.00112 0.02512 0.05278 -0.00377 0.00002 22 1PX 0.00142 0.05280 -0.02846 0.03210 0.00001 23 1PY 0.04305 0.00370 -0.03183 0.16154 -0.00001 24 1PZ -0.08063 -0.00006 -0.00009 -0.00002 0.06978 21 22 23 24 21 9 O 1S 1.85907 22 1PX 0.09543 1.24114 23 1PY 0.25520 0.03599 1.38700 24 1PZ 0.00021 -0.00020 -0.00037 1.90607 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12107 2 1PX 0.00000 0.84553 3 1PY 0.00000 0.00000 0.97970 4 1PZ 0.00000 0.00000 0.00000 1.08167 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12108 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 0.84525 7 1PY 0.00000 0.97999 8 1PZ 0.00000 0.00000 1.08174 9 3 C 1S 0.00000 0.00000 0.00000 1.13017 10 1PX 0.00000 0.00000 0.00000 0.00000 0.87937 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 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 0.69040 12 1PZ 0.00000 1.10181 13 4 H 1S 0.00000 0.00000 0.81074 14 5 H 1S 0.00000 0.00000 0.00000 0.81074 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.86708 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 0.86706 17 8 O 1S 0.00000 1.85902 18 1PX 0.00000 0.00000 1.24105 19 1PY 0.00000 0.00000 0.00000 1.38720 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.90604 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 1.85907 22 1PX 0.00000 1.24114 23 1PY 0.00000 0.00000 1.38700 24 1PZ 0.00000 0.00000 0.00000 1.90607 Gross orbital populations: 1 1 1 C 1S 1.12107 2 1PX 0.84553 3 1PY 0.97970 4 1PZ 1.08167 5 2 C 1S 1.12108 6 1PX 0.84525 7 1PY 0.97999 8 1PZ 1.08174 9 3 C 1S 1.13017 10 1PX 0.87937 11 1PY 0.69040 12 1PZ 1.10181 13 4 H 1S 0.81074 14 5 H 1S 0.81074 15 6 H 1S 0.86708 16 7 H 1S 0.86706 17 8 O 1S 1.85902 18 1PX 1.24105 19 1PY 1.38720 20 1PZ 1.90604 21 9 O 1S 1.85907 22 1PX 1.24114 23 1PY 1.38700 24 1PZ 1.90607 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.027972 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.028059 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.801754 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.810743 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.810744 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867082 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 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 0.867056 0.000000 0.000000 8 O 0.000000 6.393310 0.000000 9 O 0.000000 0.000000 6.393279 Mulliken charges: 1 1 C -0.027972 2 C -0.028059 3 C 0.198246 4 H 0.189257 5 H 0.189256 6 H 0.132918 7 H 0.132944 8 O -0.393310 9 O -0.393279 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.161285 2 C 0.161197 3 C 0.464109 8 O -0.393310 9 O -0.393279 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3966 Y= -0.0001 Z= -0.0007 Tot= 0.3966 N-N= 1.171035288123D+02 E-N=-1.997895658182D+02 KE=-1.523819670413D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.184247 -0.968066 2 O -1.074316 -0.819382 3 O -0.982047 -0.883925 4 O -0.888668 -0.756553 5 O -0.816841 -0.678279 6 O -0.662727 -0.555691 7 O -0.635790 -0.525253 8 O -0.585019 -0.417074 9 O -0.580486 -0.466702 10 O -0.509980 -0.395694 11 O -0.496673 -0.285032 12 O -0.470865 -0.400960 13 O -0.465398 -0.252213 14 O -0.324622 -0.214273 15 V 0.023943 -0.208793 16 V 0.047304 -0.141156 17 V 0.069226 -0.101639 18 V 0.097527 -0.085559 19 V 0.149933 -0.060838 20 V 0.162770 -0.154329 21 V 0.173992 -0.233464 22 V 0.180717 -0.205819 23 V 0.198749 -0.178691 24 V 0.200364 -0.206312 Total kinetic energy from orbitals=-1.523819670413D+01 1|1| IMPERIAL COLLEGE-CHWS-274|FOpt|RPM6|ZDO|C3H4O2|JA1915|31-Oct-2017 |0||# opt=(calcfc,noeigen) freq pm6 geom=connectivity integral=grid=ul trafine pop=full gfprint||Title Card Required||0,1|C,-1.4112364203,0.1 948329325,-0.3797987223|C,-0.0657896446,0.1982667092,-0.363939904|C,-0 .746716925,2.3724720809,-0.1356591406|H,-2.1856555312,-0.535776006,-0. 4682046399|H,0.7140990532,-0.528612052,-0.4338998569|H,-0.7591846269,2 .8457153947,0.8545018619|H,-0.7386547978,3.047680819,-1.0008551763|O,- 1.9099413249,1.4989659775,-0.2435613356|O,0.4231685276,1.5050689642,-0 .2172710863||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0880313|RMSD=4.7 07e-009|RMSF=2.883e-005|Dipole=0.0004387,-0.155142,-0.0165635|PG=C01 [ X(C3H4O2)]||@ A true friend is someone who is there for you when he'd rather be anywhere else. -- Len Wein Job cpu time: 0 days 0 hours 5 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 16:26:19 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ja1915\13Dioxoleoptimisation.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.4112364203,0.1948329325,-0.3797987223 C,0,-0.0657896446,0.1982667092,-0.363939904 C,0,-0.746716925,2.3724720809,-0.1356591406 H,0,-2.1856555312,-0.535776006,-0.4682046399 H,0,0.7140990532,-0.528612052,-0.4338998569 H,0,-0.7591846269,2.8457153947,0.8545018619 H,0,-0.7386547978,3.047680819,-1.0008551763 O,0,-1.9099413249,1.4989659775,-0.2435613356 O,0,0.4231685276,1.5050689642,-0.2172710863 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3455 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.0683 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4029 calculate D2E/DX2 analytically ! ! R4 R(2,5) 1.0684 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.403 calculate D2E/DX2 analytically ! ! R6 R(3,6) 1.0975 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.0975 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4587 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.4587 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 136.6818 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 110.6065 calculate D2E/DX2 analytically ! ! A3 A(4,1,8) 112.7117 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 136.6689 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 110.6158 calculate D2E/DX2 analytically ! ! A6 A(5,2,9) 112.7153 calculate D2E/DX2 analytically ! ! A7 A(6,3,7) 116.4886 calculate D2E/DX2 analytically ! ! A8 A(6,3,8) 108.4147 calculate D2E/DX2 analytically ! ! A9 A(6,3,9) 108.4214 calculate D2E/DX2 analytically ! ! A10 A(7,3,8) 108.4185 calculate D2E/DX2 analytically ! ! A11 A(7,3,9) 108.4119 calculate D2E/DX2 analytically ! ! A12 A(8,3,9) 106.2207 calculate D2E/DX2 analytically ! ! A13 A(1,8,3) 106.2833 calculate D2E/DX2 analytically ! ! A14 A(2,9,3) 106.2737 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,5) -0.0117 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,9) 179.9504 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,5) 179.9847 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0532 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,3) 0.0237 calculate D2E/DX2 analytically ! ! D6 D(4,1,8,3) -179.979 calculate D2E/DX2 analytically ! ! D7 D(1,2,9,3) 0.0595 calculate D2E/DX2 analytically ! ! D8 D(5,2,9,3) -179.9687 calculate D2E/DX2 analytically ! ! D9 D(6,3,8,1) -116.3287 calculate D2E/DX2 analytically ! ! D10 D(7,3,8,1) 116.3455 calculate D2E/DX2 analytically ! ! D11 D(9,3,8,1) 0.013 calculate D2E/DX2 analytically ! ! D12 D(6,3,9,2) 116.2943 calculate D2E/DX2 analytically ! ! D13 D(7,3,9,2) -116.3799 calculate D2E/DX2 analytically ! ! D14 D(8,3,9,2) -0.0429 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 -1.411236 0.194833 -0.379799 2 6 0 -0.065790 0.198267 -0.363940 3 6 0 -0.746717 2.372472 -0.135659 4 1 0 -2.185656 -0.535776 -0.468205 5 1 0 0.714099 -0.528612 -0.433900 6 1 0 -0.759185 2.845715 0.854502 7 1 0 -0.738655 3.047681 -1.000855 8 8 0 -1.909941 1.498966 -0.243561 9 8 0 0.423169 1.505069 -0.217271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345545 0.000000 3 C 2.289826 2.289747 0.000000 4 H 1.068330 2.245779 3.261754 0.000000 5 H 2.245741 1.068398 3.261782 2.899966 0.000000 6 H 2.995972 2.995727 1.097512 3.901135 3.900850 7 H 2.996134 2.996259 1.097514 3.901114 3.901513 8 O 1.402865 2.259913 1.458680 2.065589 3.321579 9 O 2.260127 1.402970 1.458657 3.321743 2.065775 6 7 8 9 6 H 0.000000 7 H 1.866430 0.000000 8 O 2.084159 2.084208 0.000000 9 O 2.084224 2.084104 2.333266 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 -1.005980 -0.672125 0.000159 2 6 0 -1.005010 0.673419 -0.000312 3 6 0 1.183226 -0.000797 -0.000142 4 1 0 -1.739467 -1.448866 0.000600 5 1 0 -1.737599 1.451100 -0.000565 6 1 0 1.760580 -0.001129 -0.933520 7 1 0 1.761110 -0.001300 0.932910 8 8 0 0.306773 -1.166807 -0.000054 9 8 0 0.308472 1.166459 0.000348 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6850723 8.3678444 4.3917772 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.901026499636 -1.270132783441 0.000300104519 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 -1.899193804666 1.272577227831 -0.000590391948 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 2.235972482909 -0.001506522930 -0.000268232371 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 -3.287116744266 -2.737959933659 0.001134692549 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 -3.283585885389 2.742180668886 -0.001068178069 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 3.327014409357 -0.002133743269 -1.764097683306 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 3.328015735253 -0.002456016731 1.762943858393 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 0.579717284602 -2.204944862679 -0.000102356840 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 0.582927642073 2.204287549681 0.000657160495 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 117.1035288123 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\ja1915\13Dioxoleoptimisation.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) = -0.880313128072E-01 A.U. after 2 cycles NFock= 1 Conv=0.57D-09 -V/T= 0.9942 Range of M.O.s used for correlation: 1 24 NBasis= 24 NAE= 14 NBE= 14 NFC= 0 NFV= 0 NROrb= 24 NOA= 14 NOB= 14 NVA= 10 NVB= 10 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=871704. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 30. LinEq1: Iter= 0 NonCon= 30 RMS=3.88D-01 Max=3.59D+00 NDo= 30 AX will form 30 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 30 RMS=6.38D-02 Max=3.12D-01 NDo= 30 LinEq1: Iter= 2 NonCon= 30 RMS=8.77D-03 Max=4.05D-02 NDo= 30 LinEq1: Iter= 3 NonCon= 30 RMS=1.11D-03 Max=5.99D-03 NDo= 30 LinEq1: Iter= 4 NonCon= 30 RMS=1.30D-04 Max=5.31D-04 NDo= 30 LinEq1: Iter= 5 NonCon= 30 RMS=1.44D-05 Max=6.84D-05 NDo= 30 LinEq1: Iter= 6 NonCon= 30 RMS=1.23D-06 Max=6.42D-06 NDo= 30 LinEq1: Iter= 7 NonCon= 12 RMS=1.47D-07 Max=8.17D-07 NDo= 30 LinEq1: Iter= 8 NonCon= 1 RMS=1.12D-08 Max=5.99D-08 NDo= 30 LinEq1: Iter= 9 NonCon= 0 RMS=9.38D-10 Max=4.31D-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 -1.07432 -0.98205 -0.88867 -0.81684 Alpha occ. eigenvalues -- -0.66273 -0.63579 -0.58502 -0.58049 -0.50998 Alpha occ. eigenvalues -- -0.49667 -0.47087 -0.46540 -0.32462 Alpha virt. eigenvalues -- 0.02394 0.04730 0.06923 0.09753 0.14993 Alpha virt. eigenvalues -- 0.16277 0.17399 0.18072 0.19875 0.20036 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18425 -1.07432 -0.98205 -0.88867 -0.81684 1 1 C 1S 0.30237 -0.15640 0.46786 0.20698 -0.35748 2 1PX 0.18275 -0.14612 -0.06711 -0.15996 0.01325 3 1PY 0.07656 0.11886 0.13145 0.21950 0.26199 4 1PZ -0.00004 0.00002 -0.00004 -0.00005 -0.00007 5 2 C 1S 0.30230 0.15631 0.46785 0.20706 0.35754 6 1PX 0.18257 0.14631 -0.06724 -0.16025 -0.01282 7 1PY -0.07686 0.11868 -0.13135 -0.21923 0.26194 8 1PZ 0.00009 0.00007 0.00008 -0.00004 -0.00002 9 3 C 1S 0.32605 0.00017 -0.42042 0.48805 -0.00012 10 1PX -0.19675 0.00013 -0.02627 0.12655 -0.00030 11 1PY 0.00012 0.24423 0.00011 -0.00014 -0.29843 12 1PZ 0.00004 0.00003 -0.00003 -0.00005 -0.00013 13 4 H 1S 0.06463 -0.06345 0.19140 0.07320 -0.27377 14 5 H 1S 0.06459 0.06339 0.19138 0.07326 0.27373 15 6 H 1S 0.09985 0.00006 -0.19036 0.25362 -0.00003 16 7 H 1S 0.09983 0.00006 -0.19039 0.25361 -0.00013 17 8 O 1S 0.48046 -0.62716 -0.15209 -0.36151 0.13934 18 1PX -0.07043 0.06796 -0.26714 0.16046 0.40039 19 1PY 0.21679 -0.09023 -0.05759 0.17363 0.06461 20 1PZ 0.00002 -0.00002 0.00002 -0.00005 -0.00011 21 9 O 1S 0.48026 0.62737 -0.15177 -0.36161 -0.13927 22 1PX -0.07065 -0.06796 -0.26698 0.16014 -0.40038 23 1PY -0.21666 -0.09027 0.05793 -0.17382 0.06513 24 1PZ -0.00013 -0.00011 0.00000 -0.00004 -0.00011 6 7 8 9 10 O O O O O Eigenvalues -- -0.66273 -0.63579 -0.58502 -0.58049 -0.50998 1 1 C 1S -0.10191 0.00005 0.01689 -0.19200 -0.04057 2 1PX 0.26848 -0.00020 -0.32714 0.33105 -0.09751 3 1PY 0.28990 0.00026 0.22285 0.13385 -0.42773 4 1PZ -0.00014 0.21989 -0.00027 -0.00027 0.00041 5 2 C 1S -0.10195 -0.00002 0.01651 0.19203 -0.04032 6 1PX 0.26805 -0.00017 -0.32694 -0.33142 -0.09653 7 1PY -0.29029 -0.00018 -0.22266 0.13386 0.42781 8 1PZ 0.00006 0.21986 -0.00023 -0.00038 -0.00028 9 3 C 1S -0.12183 -0.00011 -0.15396 -0.00013 0.07270 10 1PX -0.32926 -0.00009 -0.33045 0.00010 -0.40825 11 1PY 0.00031 -0.00028 -0.00007 0.37328 0.00065 12 1PZ -0.00003 0.59809 -0.00024 0.00044 0.00008 13 4 H 1S -0.30206 0.00005 0.04888 -0.33250 0.26283 14 5 H 1S -0.30206 -0.00005 0.04833 0.33255 0.26272 15 6 H 1S -0.18062 -0.32929 -0.20726 -0.00038 -0.12902 16 7 H 1S -0.18075 0.32899 -0.20765 0.00011 -0.12907 17 8 O 1S -0.18850 0.00004 0.17703 0.08022 -0.13970 18 1PX -0.04345 0.00049 0.44658 -0.36596 -0.00700 19 1PY 0.33253 0.00013 -0.02703 -0.12109 0.33781 20 1PZ -0.00008 0.40557 -0.00049 0.00017 0.00063 21 9 O 1S -0.18848 0.00013 0.17716 -0.07988 -0.14026 22 1PX -0.04373 0.00004 0.44608 0.36656 -0.00769 23 1PY -0.33244 -0.00010 0.02670 -0.12138 -0.33934 24 1PZ -0.00008 0.40551 -0.00001 -0.00006 -0.00069 11 12 13 14 15 O O O O V Eigenvalues -- -0.49667 -0.47087 -0.46540 -0.32462 0.02394 1 1 C 1S 0.07708 -0.00010 -0.00015 -0.00005 0.00007 2 1PX 0.19886 0.00015 -0.00015 -0.00005 0.00038 3 1PY 0.03453 0.00026 -0.00052 -0.00027 0.00010 4 1PZ -0.00012 0.47765 -0.20102 -0.47321 0.67756 5 2 C 1S -0.07722 0.00001 -0.00001 0.00007 0.00020 6 1PX -0.19906 -0.00035 -0.00008 0.00010 0.00041 7 1PY 0.03592 0.00007 0.00045 -0.00015 -0.00008 8 1PZ 0.00014 0.47655 0.20360 -0.47326 -0.67753 9 3 C 1S 0.00011 0.00002 0.00013 0.00001 -0.00010 10 1PX -0.00064 -0.00010 -0.00026 -0.00003 0.00011 11 1PY -0.23906 0.00032 0.00015 -0.00016 -0.00019 12 1PZ -0.00019 -0.41916 -0.00110 -0.13225 0.00000 13 4 H 1S -0.08342 -0.00016 0.00024 0.00002 0.00010 14 5 H 1S 0.08410 0.00015 0.00027 0.00000 0.00004 15 6 H 1S -0.00002 0.30750 0.00079 0.16674 -0.00001 16 7 H 1S -0.00025 -0.30746 -0.00085 -0.16666 0.00001 17 8 O 1S -0.19818 0.00012 -0.00002 -0.00007 -0.00008 18 1PX -0.13496 -0.00008 -0.00020 0.00008 0.00014 19 1PY 0.60061 -0.00025 -0.00015 -0.00011 -0.00014 20 1PZ -0.00038 0.30179 -0.67671 0.48940 -0.20233 21 9 O 1S 0.19783 -0.00005 -0.00021 0.00010 0.00002 22 1PX 0.13570 0.00014 -0.00031 -0.00018 0.00022 23 1PY 0.59957 -0.00028 -0.00102 -0.00025 -0.00005 24 1PZ 0.00075 0.29814 0.67837 0.48941 0.20229 16 17 18 19 20 V V V V V Eigenvalues -- 0.04730 0.06923 0.09753 0.14993 0.16277 1 1 C 1S -0.10338 -0.14848 0.12609 0.32246 0.43200 2 1PX -0.28647 -0.30117 0.35545 0.33612 -0.20715 3 1PY 0.16594 0.09406 -0.10723 -0.05560 0.45104 4 1PZ 0.00000 0.00019 -0.00034 0.00001 -0.00013 5 2 C 1S 0.10337 -0.14866 0.12626 -0.32243 -0.43190 6 1PX 0.28664 -0.30143 0.35561 -0.33599 0.20783 7 1PY 0.16557 -0.09367 0.10666 -0.05514 0.45085 8 1PZ -0.00015 -0.00028 0.00043 -0.00024 -0.00015 9 3 C 1S -0.00010 -0.31447 -0.27114 0.00003 0.00008 10 1PX 0.00064 0.45180 0.45154 0.00037 -0.00002 11 1PY 0.66792 -0.00043 -0.00047 0.43603 -0.12363 12 1PZ 0.00006 -0.00013 -0.00009 -0.00006 0.00018 13 4 H 1S 0.12360 0.00945 0.13961 -0.09875 -0.21119 14 5 H 1S -0.12358 0.00954 0.13956 0.09886 0.21109 15 6 H 1S 0.00004 0.08635 -0.06826 -0.00016 0.00006 16 7 H 1S 0.00000 0.08639 -0.06840 0.00005 -0.00027 17 8 O 1S 0.19795 0.16537 -0.02508 -0.03021 0.02510 18 1PX 0.02168 -0.15050 0.40142 0.41749 -0.08896 19 1PY 0.31907 0.41132 0.14684 0.00732 -0.07903 20 1PZ 0.00003 0.00001 0.00002 -0.00007 0.00002 21 9 O 1S -0.19787 0.16543 -0.02501 0.03015 -0.02511 22 1PX -0.02121 -0.15113 0.40134 -0.41734 0.08894 23 1PY 0.31893 -0.41129 -0.14745 0.00791 -0.07913 24 1PZ 0.00038 -0.00020 0.00000 -0.00004 0.00003 21 22 23 24 V V V V Eigenvalues -- 0.17399 0.18072 0.19875 0.20036 1 1 C 1S -0.00060 -0.00004 0.05976 -0.31090 2 1PX 0.06050 0.00010 -0.30153 0.16629 3 1PY -0.00455 -0.00012 -0.40415 0.30394 4 1PZ -0.00005 0.00879 0.00021 -0.00012 5 2 C 1S -0.00080 0.00012 -0.06157 -0.31056 6 1PX 0.06055 -0.00023 0.30196 0.16422 7 1PY 0.00459 -0.00005 -0.40633 -0.30168 8 1PZ 0.00008 0.00878 0.00013 0.00006 9 3 C 1S -0.50713 0.00006 0.00023 0.07301 10 1PX -0.38867 0.00021 -0.00004 -0.03508 11 1PY 0.00029 0.00004 0.05723 -0.00017 12 1PZ 0.00018 0.67015 0.00010 0.00012 13 4 H 1S 0.04302 0.00001 -0.48204 0.52078 14 5 H 1S 0.04314 -0.00021 0.48509 0.51796 15 6 H 1S 0.53329 0.51893 -0.00003 -0.02578 16 7 H 1S 0.53318 -0.51902 -0.00016 -0.02593 17 8 O 1S -0.03116 -0.00001 0.02845 -0.00195 18 1PX 0.07023 0.00006 -0.00146 -0.08983 19 1PY -0.01001 0.00003 0.06889 -0.05198 20 1PZ -0.00001 -0.07773 -0.00003 0.00002 21 9 O 1S -0.03116 0.00001 -0.02845 -0.00179 22 1PX 0.07022 -0.00014 0.00102 -0.08970 23 1PY 0.00989 0.00004 0.06919 0.05168 24 1PZ -0.00003 -0.07773 0.00001 -0.00005 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12107 2 1PX -0.13659 0.84553 3 1PY -0.02727 0.10794 0.97970 4 1PZ 0.00006 -0.00004 0.00012 1.08167 5 2 C 1S 0.34074 -0.01600 0.51349 -0.00029 1.12108 6 1PX -0.01671 0.16198 -0.04221 -0.00021 -0.13654 7 1PY -0.51346 0.04122 -0.57229 0.00044 0.02746 8 1PZ 0.00018 0.00010 0.00051 0.91799 -0.00012 9 3 C 1S 0.01964 0.04051 -0.04784 0.00004 0.01965 10 1PX -0.00207 0.00992 0.02944 -0.00006 -0.00201 11 1PY -0.04323 0.07295 -0.01532 0.00018 0.04323 12 1PZ 0.00000 0.00000 -0.00002 -0.01178 0.00002 13 4 H 1S 0.62078 -0.51296 -0.53914 0.00023 -0.03993 14 5 H 1S -0.03992 -0.02822 -0.03265 0.00002 0.62075 15 6 H 1S 0.02757 0.04462 -0.01035 -0.00914 0.02757 16 7 H 1S 0.02760 0.04463 -0.01031 0.00908 0.02760 17 8 O 1S 0.08952 0.28314 -0.10429 0.00001 0.01901 18 1PX -0.38942 -0.66062 0.28794 0.00010 -0.01408 19 1PY 0.17409 0.34856 0.00751 0.00007 -0.06812 20 1PZ 0.00006 0.00021 -0.00004 0.27555 0.00008 21 9 O 1S 0.01902 -0.03940 0.03300 -0.00011 0.08950 22 1PX -0.01398 -0.04914 0.05090 0.00005 -0.38968 23 1PY 0.06813 0.02505 0.03677 0.00008 -0.17360 24 1PZ -0.00004 0.00003 -0.00014 -0.27276 -0.00023 6 7 8 9 10 6 1PX 0.84525 7 1PY -0.10778 0.97999 8 1PZ -0.00004 0.00004 1.08174 9 3 C 1S 0.04059 0.04778 -0.00002 1.13017 10 1PX 0.00974 -0.02947 0.00008 0.13993 0.87937 11 1PY -0.07298 -0.01518 0.00010 -0.00010 -0.00016 12 1PZ 0.00001 0.00003 -0.01177 -0.00005 0.00008 13 4 H 1S -0.02818 0.03269 0.00000 0.04953 -0.06477 14 5 H 1S -0.51227 0.53983 -0.00017 0.04952 -0.06465 15 6 H 1S 0.04458 0.01023 -0.00910 0.56188 0.39615 16 7 H 1S 0.04468 0.01030 0.00915 0.56186 0.39657 17 8 O 1S -0.03945 -0.03295 0.00006 0.05912 -0.15136 18 1PX -0.04925 -0.05077 -0.00006 0.20737 -0.17857 19 1PY -0.02493 0.03686 -0.00002 0.33581 -0.51612 20 1PZ 0.00007 -0.00009 -0.27281 -0.00003 0.00004 21 9 O 1S 0.28320 0.10390 0.00011 0.05911 -0.15101 22 1PX -0.66147 -0.28706 -0.00031 0.20691 -0.17725 23 1PY -0.34767 0.00834 -0.00012 -0.33611 0.51571 24 1PZ -0.00057 -0.00019 0.27548 -0.00009 0.00014 11 12 13 14 15 11 1PY 0.69040 12 1PZ -0.00004 1.10181 13 4 H 1S -0.07576 0.00001 0.81074 14 5 H 1S 0.07583 0.00002 0.02455 0.81074 15 6 H 1S -0.00024 -0.69569 -0.00166 -0.00164 0.86708 16 7 H 1S -0.00036 0.69546 -0.00165 -0.00166 -0.05560 17 8 O 1S -0.23500 0.00002 -0.00829 0.02525 0.00113 18 1PX -0.41469 0.00004 0.01638 -0.06038 0.00134 19 1PY -0.45956 0.00009 -0.03817 0.04982 -0.04303 20 1PZ -0.00004 0.10418 -0.00001 0.00000 0.08068 21 9 O 1S 0.23521 0.00007 0.02525 -0.00829 0.00117 22 1PX 0.41433 0.00014 -0.06046 0.01646 0.00137 23 1PY -0.46089 -0.00023 -0.04973 0.03815 0.04296 24 1PZ -0.00038 0.10418 -0.00006 0.00008 0.08074 16 17 18 19 20 16 7 H 1S 0.86706 17 8 O 1S 0.00114 1.85902 18 1PX 0.00134 0.09513 1.24105 19 1PY -0.04299 -0.25533 -0.03582 1.38720 20 1PZ -0.08066 -0.00005 0.00012 -0.00007 1.90604 21 9 O 1S 0.00112 0.02512 0.05278 -0.00377 0.00002 22 1PX 0.00142 0.05280 -0.02846 0.03210 0.00001 23 1PY 0.04305 0.00370 -0.03183 0.16154 -0.00001 24 1PZ -0.08063 -0.00006 -0.00009 -0.00002 0.06978 21 22 23 24 21 9 O 1S 1.85907 22 1PX 0.09543 1.24114 23 1PY 0.25520 0.03599 1.38700 24 1PZ 0.00021 -0.00020 -0.00037 1.90607 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12107 2 1PX 0.00000 0.84553 3 1PY 0.00000 0.00000 0.97970 4 1PZ 0.00000 0.00000 0.00000 1.08167 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12108 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 0.84525 7 1PY 0.00000 0.97999 8 1PZ 0.00000 0.00000 1.08174 9 3 C 1S 0.00000 0.00000 0.00000 1.13017 10 1PX 0.00000 0.00000 0.00000 0.00000 0.87937 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 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 0.69040 12 1PZ 0.00000 1.10181 13 4 H 1S 0.00000 0.00000 0.81074 14 5 H 1S 0.00000 0.00000 0.00000 0.81074 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.86708 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 0.86706 17 8 O 1S 0.00000 1.85902 18 1PX 0.00000 0.00000 1.24105 19 1PY 0.00000 0.00000 0.00000 1.38720 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.90604 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 1.85907 22 1PX 0.00000 1.24114 23 1PY 0.00000 0.00000 1.38700 24 1PZ 0.00000 0.00000 0.00000 1.90607 Gross orbital populations: 1 1 1 C 1S 1.12107 2 1PX 0.84553 3 1PY 0.97970 4 1PZ 1.08167 5 2 C 1S 1.12108 6 1PX 0.84525 7 1PY 0.97999 8 1PZ 1.08174 9 3 C 1S 1.13017 10 1PX 0.87937 11 1PY 0.69040 12 1PZ 1.10181 13 4 H 1S 0.81074 14 5 H 1S 0.81074 15 6 H 1S 0.86708 16 7 H 1S 0.86706 17 8 O 1S 1.85902 18 1PX 1.24105 19 1PY 1.38720 20 1PZ 1.90604 21 9 O 1S 1.85907 22 1PX 1.24114 23 1PY 1.38700 24 1PZ 1.90607 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.027972 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.028059 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.801754 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.810743 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.810744 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867082 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 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 0.867056 0.000000 0.000000 8 O 0.000000 6.393310 0.000000 9 O 0.000000 0.000000 6.393279 Mulliken charges: 1 1 C -0.027972 2 C -0.028059 3 C 0.198246 4 H 0.189257 5 H 0.189256 6 H 0.132918 7 H 0.132944 8 O -0.393310 9 O -0.393279 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.161285 2 C 0.161197 3 C 0.464109 8 O -0.393310 9 O -0.393279 APT charges: 1 1 C 0.081498 2 C 0.081374 3 C 0.360955 4 H 0.236825 5 H 0.236826 6 H 0.094017 7 H 0.094069 8 O -0.592797 9 O -0.592763 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.318324 2 C 0.318199 3 C 0.549041 8 O -0.592797 9 O -0.592763 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3966 Y= -0.0001 Z= -0.0007 Tot= 0.3966 N-N= 1.171035288123D+02 E-N=-1.997895658178D+02 KE=-1.523819670425D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.184247 -0.968066 2 O -1.074316 -0.819382 3 O -0.982047 -0.883925 4 O -0.888668 -0.756553 5 O -0.816841 -0.678279 6 O -0.662727 -0.555691 7 O -0.635790 -0.525253 8 O -0.585019 -0.417074 9 O -0.580486 -0.466702 10 O -0.509980 -0.395694 11 O -0.496673 -0.285032 12 O -0.470865 -0.400960 13 O -0.465398 -0.252213 14 O -0.324622 -0.214273 15 V 0.023943 -0.208793 16 V 0.047304 -0.141156 17 V 0.069226 -0.101639 18 V 0.097527 -0.085559 19 V 0.149933 -0.060838 20 V 0.162770 -0.154329 21 V 0.173992 -0.233464 22 V 0.180717 -0.205819 23 V 0.198749 -0.178691 24 V 0.200364 -0.206312 Total kinetic energy from orbitals=-1.523819670425D+01 Exact polarizability: 32.810 0.010 47.207 0.001 -0.008 11.151 Approx polarizability: 25.495 0.010 38.702 0.001 -0.005 6.708 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.8060 -1.1193 -0.0011 0.0370 0.3159 4.9331 Low frequencies --- 215.3178 404.7772 695.3646 Diagonal vibrational polarizability: 4.3741738 5.1832118 21.5863637 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 -- 215.3178 404.7772 695.3646 Red. masses -- 2.8366 2.8991 6.8745 Frc consts -- 0.0775 0.2799 1.9585 IR Inten -- 31.2821 0.0000 0.7705 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.11 0.00 0.00 0.24 -0.20 0.02 0.00 2 6 0.00 0.00 0.11 0.00 0.00 -0.24 -0.20 -0.02 0.00 3 6 0.00 0.00 0.20 0.00 0.00 0.00 0.28 0.00 0.00 4 1 0.00 0.00 0.21 0.00 0.00 0.65 0.20 -0.34 0.00 5 1 0.00 0.00 0.21 0.00 0.00 -0.65 0.20 0.34 0.00 6 1 0.42 0.00 0.46 0.00 0.06 0.00 0.36 0.00 0.03 7 1 -0.41 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 -- 793.3915 797.9165 826.0921 Red. masses -- 1.5054 8.3757 1.1867 Frc consts -- 0.5583 3.1419 0.4772 IR Inten -- 0.0008 5.4151 81.1513 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.15 0.28 0.33 0.00 0.00 0.00 0.09 2 6 0.00 0.00 0.15 -0.28 0.33 0.00 0.00 0.00 0.09 3 6 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 0.00 -0.01 4 1 0.00 0.00 0.69 0.31 0.30 0.00 0.00 0.00 -0.70 5 1 0.00 0.00 -0.69 -0.31 0.30 0.00 0.00 0.00 -0.70 6 1 0.00 0.01 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 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 -- 977.4560 987.9002 1023.2963 Red. masses -- 2.3181 1.4896 1.0389 Frc consts -- 1.3049 0.8565 0.6409 IR Inten -- 79.1129 2.8856 0.0004 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 2 6 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 3 6 0.00 0.24 0.00 0.00 0.00 0.19 0.00 0.00 0.00 4 1 -0.42 0.38 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 5 1 0.42 0.38 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 6 1 0.00 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 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 -- 1046.0402 1047.3033 1121.2935 Red. masses -- 2.1315 6.2705 2.4510 Frc consts -- 1.3741 4.0523 1.8156 IR Inten -- 27.2203 57.8162 2.1615 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.00 0.34 -0.01 0.00 0.16 0.01 0.00 2 6 -0.03 -0.02 0.00 -0.34 0.00 0.00 0.16 -0.01 0.00 3 6 0.28 0.00 0.00 0.00 0.27 0.00 -0.12 0.00 0.00 4 1 -0.46 0.43 0.00 0.38 -0.14 0.00 -0.37 0.53 0.00 5 1 -0.46 -0.43 0.00 -0.37 -0.13 0.00 -0.37 -0.53 0.00 6 1 0.24 0.00 0.02 0.00 -0.35 0.00 -0.15 0.00 -0.04 7 1 0.24 0.00 -0.02 0.00 -0.36 0.00 -0.15 0.00 0.04 8 8 -0.07 -0.07 0.00 -0.24 -0.07 0.00 -0.04 0.15 0.00 9 8 -0.07 0.06 0.00 0.24 -0.07 0.00 -0.04 -0.15 0.00 13 14 15 A A A Frequencies -- 1181.1943 1197.7624 1284.5343 Red. masses -- 3.2824 1.2764 1.1297 Frc consts -- 2.6982 1.0789 1.0983 IR Inten -- 145.7626 2.6111 3.3416 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.00 0.00 -0.07 0.05 0.00 0.03 0.00 0.00 2 6 0.18 0.00 0.00 0.07 0.05 0.00 0.03 0.00 0.00 3 6 0.15 0.00 0.00 0.00 0.01 0.00 -0.09 0.00 0.00 4 1 0.52 -0.35 0.00 0.40 -0.39 0.00 0.04 -0.02 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 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 -- 1307.0417 1698.6186 2659.3367 Red. masses -- 1.6733 7.5841 1.0965 Frc consts -- 1.6843 12.8928 4.5689 IR Inten -- 27.2164 18.5026 39.0359 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.06 0.00 -0.02 0.55 0.00 0.00 0.00 0.00 2 6 -0.09 -0.06 0.00 -0.02 -0.55 0.00 0.00 0.00 0.00 3 6 0.00 -0.15 0.00 -0.03 0.00 0.00 0.00 0.00 -0.09 4 1 -0.19 0.19 0.00 0.38 0.24 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 -0.40 0.00 0.58 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 0.01 -0.02 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 -- 2696.9048 2770.7979 2784.5773 Red. masses -- 1.0398 1.0757 1.0954 Frc consts -- 4.4557 4.8659 5.0042 IR Inten -- 32.7756 236.6853 131.3263 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.04 0.00 -0.04 -0.05 0.00 2 6 0.00 0.00 0.00 0.03 -0.04 0.00 -0.04 0.05 0.00 3 6 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.02 -0.02 0.00 0.49 0.50 0.00 0.49 0.51 0.00 5 1 -0.02 0.02 0.00 -0.49 0.51 0.00 0.49 -0.50 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 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 -- 207.79806 215.67576 410.93642 X 0.00245 1.00000 -0.00001 Y 1.00000 -0.00245 -0.00003 Z 0.00003 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.41682 0.40159 0.21077 Rotational constants (GHZ): 8.68507 8.36784 4.39178 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: 309.79 582.38 1000.47 1141.51 1148.02 (Kelvin) 1188.56 1406.34 1421.37 1472.29 1505.02 1506.83 1613.29 1699.47 1723.31 1848.16 1880.54 2443.93 3826.19 3880.24 3986.56 4006.38 Zero-point correction= 0.062688 (Hartree/Particle) Thermal correction to Energy= 0.066964 Thermal correction to Enthalpy= 0.067909 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 14.831 67.673 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.740 Rotational 0.889 2.981 24.425 Vibrational 40.243 8.869 4.509 Vibration 1 0.645 1.818 1.998 Vibration 2 0.770 1.460 0.945 Q Log10(Q) Ln(Q) Total Bot 0.358058D-16 -16.446047 -37.868423 Total V=0 0.244590D+13 12.388438 28.525434 Vib (Bot) 0.306798D-28 -28.513147 -65.653948 Vib (Bot) 1 0.920446D+00 -0.036002 -0.082897 Vib (Bot) 2 0.438787D+00 -0.357746 -0.823741 Vib (V=0) 0.209574D+01 0.321338 0.739909 Vib (V=0) 1 0.154748D+01 0.189626 0.436630 Vib (V=0) 2 0.116523D+01 0.066413 0.152920 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.240240D+08 7.380645 16.994563 Rotational 0.485797D+05 4.686455 10.790962 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000063264 0.000012926 0.000029377 2 6 0.000015567 -0.000010053 -0.000055397 3 6 0.000000455 0.000057421 -0.000006635 4 1 -0.000004331 -0.000021390 0.000010187 5 1 -0.000010302 0.000015689 0.000002393 6 1 -0.000002263 -0.000002709 0.000000526 7 1 -0.000002589 -0.000001762 0.000000351 8 8 -0.000024727 0.000025533 -0.000015856 9 8 -0.000035073 -0.000075656 0.000035055 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075656 RMS 0.000028832 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000041876 RMS 0.000018564 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00541 0.00919 0.02380 0.02708 0.05656 Eigenvalues --- 0.07577 0.07802 0.08287 0.08824 0.09278 Eigenvalues --- 0.18558 0.23973 0.25100 0.25624 0.27012 Eigenvalues --- 0.27873 0.30411 0.33117 0.34809 0.43315 Eigenvalues --- 0.68987 Angle between quadratic step and forces= 62.81 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00030214 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54271 -0.00003 0.00000 -0.00005 -0.00005 2.54266 R2 2.01885 0.00002 0.00000 0.00006 0.00006 2.01892 R3 2.65103 0.00004 0.00000 0.00008 0.00008 2.65111 R4 2.01898 -0.00002 0.00000 -0.00006 -0.00006 2.01892 R5 2.65123 -0.00004 0.00000 -0.00012 -0.00012 2.65111 R6 2.07400 0.00000 0.00000 -0.00002 -0.00002 2.07398 R7 2.07400 0.00000 0.00000 -0.00002 -0.00002 2.07398 R8 2.75651 0.00001 0.00000 0.00004 0.00005 2.75655 R9 2.75646 0.00003 0.00000 0.00009 0.00009 2.75655 A1 2.38555 -0.00002 0.00000 -0.00014 -0.00014 2.38541 A2 1.93045 0.00002 0.00000 0.00008 0.00008 1.93053 A3 1.96719 0.00000 0.00000 0.00006 0.00006 1.96725 A4 2.38532 0.00001 0.00000 0.00009 0.00009 2.38541 A5 1.93061 -0.00002 0.00000 -0.00008 -0.00008 1.93053 A6 1.96725 0.00000 0.00000 -0.00001 -0.00001 1.96725 A7 2.03311 0.00000 0.00000 0.00009 0.00009 2.03320 A8 1.89219 0.00000 0.00000 0.00003 0.00003 1.89223 A9 1.89231 0.00001 0.00000 -0.00008 -0.00008 1.89223 A10 1.89226 0.00001 0.00000 -0.00003 -0.00003 1.89223 A11 1.89214 0.00001 0.00000 0.00008 0.00008 1.89223 A12 1.85390 -0.00003 0.00000 -0.00011 -0.00011 1.85380 A13 1.85499 -0.00001 0.00000 -0.00003 -0.00003 1.85496 A14 1.85483 0.00004 0.00000 0.00014 0.00014 1.85496 D1 -0.00020 -0.00001 0.00000 0.00020 0.00020 0.00000 D2 3.14073 0.00002 0.00000 0.00087 0.00087 -3.14159 D3 3.14133 0.00000 0.00000 0.00027 0.00027 3.14159 D4 -0.00093 0.00002 0.00000 0.00093 0.00093 0.00000 D5 0.00041 -0.00001 0.00000 -0.00041 -0.00041 0.00000 D6 -3.14123 -0.00001 0.00000 -0.00037 -0.00037 3.14159 D7 0.00104 -0.00002 0.00000 -0.00104 -0.00104 0.00000 D8 -3.14105 -0.00001 0.00000 -0.00055 -0.00055 3.14159 D9 -2.03032 0.00001 0.00000 -0.00009 -0.00009 -2.03041 D10 2.03061 0.00000 0.00000 -0.00020 -0.00020 2.03041 D11 0.00023 0.00000 0.00000 -0.00023 -0.00023 0.00000 D12 2.02972 0.00000 0.00000 0.00069 0.00069 2.03041 D13 -2.03121 0.00001 0.00000 0.00080 0.00080 -2.03041 D14 -0.00075 0.00001 0.00000 0.00075 0.00075 0.00000 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001125 0.001800 YES RMS Displacement 0.000302 0.001200 YES Predicted change in Energy=-5.954150D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3455 -DE/DX = 0.0 ! ! R2 R(1,4) 1.0683 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4029 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0684 -DE/DX = 0.0 ! ! R5 R(2,9) 1.403 -DE/DX = 0.0 ! ! R6 R(3,6) 1.0975 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0975 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4587 -DE/DX = 0.0 ! ! R9 R(3,9) 1.4587 -DE/DX = 0.0 ! ! A1 A(2,1,4) 136.6818 -DE/DX = 0.0 ! ! A2 A(2,1,8) 110.6065 -DE/DX = 0.0 ! ! A3 A(4,1,8) 112.7117 -DE/DX = 0.0 ! ! A4 A(1,2,5) 136.6689 -DE/DX = 0.0 ! ! A5 A(1,2,9) 110.6158 -DE/DX = 0.0 ! ! A6 A(5,2,9) 112.7153 -DE/DX = 0.0 ! ! A7 A(6,3,7) 116.4886 -DE/DX = 0.0 ! ! A8 A(6,3,8) 108.4147 -DE/DX = 0.0 ! ! A9 A(6,3,9) 108.4214 -DE/DX = 0.0 ! ! A10 A(7,3,8) 108.4185 -DE/DX = 0.0 ! ! A11 A(7,3,9) 108.4119 -DE/DX = 0.0 ! ! A12 A(8,3,9) 106.2207 -DE/DX = 0.0 ! ! A13 A(1,8,3) 106.2833 -DE/DX = 0.0 ! ! A14 A(2,9,3) 106.2737 -DE/DX = 0.0 ! ! D1 D(4,1,2,5) -0.0117 -DE/DX = 0.0 ! ! D2 D(4,1,2,9) -180.0496 -DE/DX = 0.0 ! ! D3 D(8,1,2,5) 179.9847 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0532 -DE/DX = 0.0 ! ! D5 D(2,1,8,3) 0.0237 -DE/DX = 0.0 ! ! D6 D(4,1,8,3) 180.021 -DE/DX = 0.0 ! ! D7 D(1,2,9,3) 0.0595 -DE/DX = 0.0 ! ! D8 D(5,2,9,3) 180.0313 -DE/DX = 0.0 ! ! D9 D(6,3,8,1) -116.3287 -DE/DX = 0.0 ! ! D10 D(7,3,8,1) 116.3455 -DE/DX = 0.0 ! ! D11 D(9,3,8,1) 0.013 -DE/DX = 0.0 ! ! D12 D(6,3,9,2) 116.2943 -DE/DX = 0.0 ! ! D13 D(7,3,9,2) -116.3799 -DE/DX = 0.0 ! ! D14 D(8,3,9,2) -0.0429 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-274|Freq|RPM6|ZDO|C3H4O2|JA1915|31-Oct-2017 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Tit le Card Required||0,1|C,-1.4112364203,0.1948329325,-0.3797987223|C,-0. 0657896446,0.1982667092,-0.363939904|C,-0.746716925,2.3724720809,-0.13 56591406|H,-2.1856555312,-0.535776006,-0.4682046399|H,0.7140990532,-0. 528612052,-0.4338998569|H,-0.7591846269,2.8457153947,0.8545018619|H,-0 .7386547978,3.047680819,-1.0008551763|O,-1.9099413249,1.4989659775,-0. 2435613356|O,0.4231685276,1.5050689642,-0.2172710863||Version=EM64W-G0 9RevD.01|State=1-A|HF=-0.0880313|RMSD=5.724e-010|RMSF=2.883e-005|ZeroP oint=0.0626881|Thermal=0.0669645|Dipole=0.0004387,-0.155142,-0.0165635 |DipoleDeriv=0.0213745,-0.5184668,-0.0545022,-0.7779623,0.3457143,0.04 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Only they call it a vacation. -- Jonas Salk Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 31 16:26:53 2017.