Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/265106/Gau-8394.inp" -scrdir="/scratch/webmo-13362/265106/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 8395. 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. 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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: EM64L-G09RevD.01 24-Apr-2013 29-May-2018 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- C4H6O2 Cs vinyl acetate ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 4 B7 5 A6 6 D5 0 O 2 B8 1 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 Variables: B1 1.50719 B2 1.37111 B3 1.38548 B4 1.32818 B5 1.08384 B6 1.08508 B7 1.08369 B8 1.20741 B9 1.09027 B10 1.09502 B11 1.09502 A1 109.9934 A2 117.9685 A3 120.08236 A4 119.74982 A5 121.87222 A6 125.56419 A7 126.18034 A8 109.39893 A9 110.07251 A10 110.07251 D1 180. D2 180. D3 180. D4 0. D5 0. D6 180. D7 180. D8 -59.046 D9 59.046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5072 estimate D2E/DX2 ! ! R2 R(1,10) 1.0903 estimate D2E/DX2 ! ! R3 R(1,11) 1.095 estimate D2E/DX2 ! ! R4 R(1,12) 1.095 estimate D2E/DX2 ! ! R5 R(2,3) 1.3711 estimate D2E/DX2 ! ! R6 R(2,9) 1.2074 estimate D2E/DX2 ! ! R7 R(3,4) 1.3855 estimate D2E/DX2 ! ! R8 R(4,5) 1.3282 estimate D2E/DX2 ! ! R9 R(4,8) 1.0837 estimate D2E/DX2 ! ! R10 R(5,6) 1.0838 estimate D2E/DX2 ! ! R11 R(5,7) 1.0851 estimate D2E/DX2 ! ! A1 A(2,1,10) 109.3989 estimate D2E/DX2 ! ! A2 A(2,1,11) 110.0725 estimate D2E/DX2 ! ! A3 A(2,1,12) 110.0725 estimate D2E/DX2 ! ! A4 A(10,1,11) 109.9796 estimate D2E/DX2 ! ! A5 A(10,1,12) 109.9796 estimate D2E/DX2 ! ! A6 A(11,1,12) 107.3153 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.9934 estimate D2E/DX2 ! ! A8 A(1,2,9) 126.1803 estimate D2E/DX2 ! ! A9 A(3,2,9) 123.8263 estimate D2E/DX2 ! ! A10 A(2,3,4) 117.9685 estimate D2E/DX2 ! ! A11 A(3,4,5) 120.0824 estimate D2E/DX2 ! ! A12 A(3,4,8) 114.3535 estimate D2E/DX2 ! ! A13 A(5,4,8) 125.5642 estimate D2E/DX2 ! ! A14 A(4,5,6) 119.7498 estimate D2E/DX2 ! ! A15 A(4,5,7) 121.8722 estimate D2E/DX2 ! ! A16 A(6,5,7) 118.378 estimate D2E/DX2 ! ! D1 D(10,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(10,1,2,9) 0.0 estimate D2E/DX2 ! ! D3 D(11,1,2,3) -59.046 estimate D2E/DX2 ! ! D4 D(11,1,2,9) 120.954 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 59.046 estimate D2E/DX2 ! ! D6 D(12,1,2,9) -120.954 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(9,2,3,4) 0.0 estimate D2E/DX2 ! ! D9 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D10 D(2,3,4,8) 0.0 estimate D2E/DX2 ! ! D11 D(3,4,5,6) 180.0 estimate D2E/DX2 ! ! D12 D(3,4,5,7) 0.0 estimate D2E/DX2 ! ! D13 D(8,4,5,6) 0.0 estimate D2E/DX2 ! ! D14 D(8,4,5,7) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 51 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.507187 3 8 0 1.288478 0.000000 1.975987 4 6 0 1.480703 0.000000 3.348070 5 6 0 2.711239 0.000000 3.847920 6 1 0 2.855382 0.000000 4.922131 7 1 0 3.588860 0.000000 3.209811 8 1 0 0.564987 0.000000 3.927601 9 8 0 -0.974574 0.000000 2.219954 10 1 0 -1.028371 0.000000 -0.362125 11 1 0 0.529012 0.882027 -0.375820 12 1 0 0.529012 -0.882027 -0.375820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507187 0.000000 3 O 2.358961 1.371112 0.000000 4 C 3.660882 2.362484 1.385483 0.000000 5 C 4.707155 3.581878 2.351252 1.328183 0.000000 6 H 5.690394 4.451410 3.336909 2.089835 1.083839 7 H 4.814853 3.972260 2.610380 2.112686 1.085082 8 H 3.968029 2.485480 2.081402 1.083694 2.147731 9 O 2.424456 1.207406 2.276164 2.702042 4.029329 10 H 1.090267 2.133512 3.291588 4.478951 5.631089 11 H 1.095019 2.145587 2.624072 3.943482 4.835295 12 H 1.095019 2.145587 2.624072 3.943482 4.835295 6 7 8 9 10 6 H 0.000000 7 H 1.862802 0.000000 8 H 2.496998 3.107898 0.000000 9 O 4.687251 4.669555 2.299197 0.000000 10 H 6.557965 5.837598 4.576083 2.582639 0.000000 11 H 5.853056 4.795560 4.393029 3.126785 1.789860 12 H 5.853056 4.795560 4.393029 3.126785 1.789860 11 12 11 H 0.000000 12 H 1.764054 0.000000 Stoichiometry C4H6O2 Framework group CS[SG(C4H4O2),X(H2)] Deg. of freedom 20 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.220304 -0.247879 0.000000 2 6 0 -0.753934 -0.596263 0.000000 3 8 0 0.000000 0.548958 0.000000 4 6 0 1.379358 0.418822 0.000000 5 6 0 2.150109 1.500494 0.000000 6 1 0 3.228547 1.392430 0.000000 7 1 0 1.732141 2.501846 0.000000 8 1 0 1.731527 -0.606052 0.000000 9 8 0 -0.285741 -1.709199 0.000000 10 1 0 -2.810329 -1.164695 0.000000 11 1 0 -2.463666 0.353677 0.882027 12 1 0 -2.463666 0.353677 -0.882027 --------------------------------------------------------------------- Rotational constants (GHZ): 9.3276207 2.2252386 1.8168843 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 152 symmetry adapted cartesian basis functions of A' symmetry. There are 58 symmetry adapted cartesian basis functions of A" symmetry. There are 140 symmetry adapted basis functions of A' symmetry. There are 58 symmetry adapted basis functions of A" symmetry. 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.5139995064 Hartrees. NAtoms= 12 NActive= 12 NUniq= 11 SFac= 1.19D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.84D-05 NBF= 140 58 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 140 58 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (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") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. 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(RB3LYP) = -306.574738197 A.U. after 13 cycles NFock= 13 Conv=0.26D-08 -V/T= 2.0041 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (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") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.19222 -19.12859 -10.32023 -10.23993 -10.19309 Alpha occ. eigenvalues -- -10.17518 -1.12766 -1.04292 -0.80198 -0.75218 Alpha occ. eigenvalues -- -0.64139 -0.57333 -0.51354 -0.49131 -0.49071 Alpha occ. eigenvalues -- -0.44733 -0.42785 -0.41888 -0.41811 -0.37350 Alpha occ. eigenvalues -- -0.36479 -0.29816 -0.26414 Alpha virt. eigenvalues -- -0.03084 0.00177 0.01196 0.02198 0.03408 Alpha virt. eigenvalues -- 0.04425 0.04534 0.05184 0.07089 0.07119 Alpha virt. eigenvalues -- 0.08387 0.09955 0.10911 0.11555 0.12906 Alpha virt. eigenvalues -- 0.13033 0.14178 0.15562 0.16699 0.17893 Alpha virt. eigenvalues -- 0.19699 0.20031 0.21340 0.22127 0.22674 Alpha virt. eigenvalues -- 0.22800 0.24901 0.26605 0.27850 0.29784 Alpha virt. eigenvalues -- 0.29932 0.30292 0.32390 0.33978 0.37851 Alpha virt. eigenvalues -- 0.40077 0.40534 0.44056 0.45130 0.46704 Alpha virt. eigenvalues -- 0.48594 0.50009 0.50082 0.53108 0.55247 Alpha virt. eigenvalues -- 0.57241 0.59838 0.60673 0.61354 0.63893 Alpha virt. eigenvalues -- 0.64910 0.66189 0.66728 0.67565 0.70168 Alpha virt. eigenvalues -- 0.72853 0.74201 0.76860 0.79741 0.80925 Alpha virt. eigenvalues -- 0.84018 0.84855 0.86974 0.87186 0.93810 Alpha virt. eigenvalues -- 0.97338 0.98978 1.00039 1.05998 1.06842 Alpha virt. eigenvalues -- 1.07416 1.10652 1.13639 1.16959 1.16991 Alpha virt. eigenvalues -- 1.18589 1.20020 1.21372 1.26096 1.32050 Alpha virt. eigenvalues -- 1.33142 1.38425 1.42945 1.45047 1.48176 Alpha virt. eigenvalues -- 1.52786 1.59875 1.61993 1.64807 1.66944 Alpha virt. eigenvalues -- 1.70147 1.70197 1.72114 1.78849 1.83784 Alpha virt. eigenvalues -- 1.90346 1.93790 1.98589 2.00644 2.00893 Alpha virt. eigenvalues -- 2.11153 2.11683 2.19687 2.21506 2.22467 Alpha virt. eigenvalues -- 2.30710 2.31703 2.35206 2.35564 2.37283 Alpha virt. eigenvalues -- 2.45341 2.53441 2.55007 2.57567 2.61316 Alpha virt. eigenvalues -- 2.64855 2.69987 2.71754 2.75325 2.78621 Alpha virt. eigenvalues -- 2.82667 2.84044 2.87360 3.03840 3.04065 Alpha virt. eigenvalues -- 3.07884 3.17512 3.18996 3.23301 3.24350 Alpha virt. eigenvalues -- 3.29010 3.29119 3.34792 3.35989 3.38233 Alpha virt. eigenvalues -- 3.40626 3.44754 3.46279 3.47307 3.52056 Alpha virt. eigenvalues -- 3.62269 3.66572 3.66650 3.69673 3.73307 Alpha virt. eigenvalues -- 3.86190 3.91550 4.00401 4.17708 4.17762 Alpha virt. eigenvalues -- 4.24853 4.36302 4.80818 4.96487 5.04172 Alpha virt. eigenvalues -- 5.24182 5.37963 5.82967 6.08630 6.75303 Alpha virt. eigenvalues -- 6.85788 6.88043 6.95811 7.01722 7.09170 Alpha virt. eigenvalues -- 7.20142 7.23523 7.46160 7.47925 23.80905 Alpha virt. eigenvalues -- 23.95807 24.08148 24.13452 49.96855 49.98548 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.406880 0.006039 -0.110327 -0.083588 0.004578 0.000402 2 C 0.006039 4.955175 0.205432 -0.083312 0.004774 0.000874 3 O -0.110327 0.205432 8.292038 0.166908 -0.058008 0.008238 4 C -0.083588 -0.083312 0.166908 4.882226 0.533792 -0.035318 5 C 0.004578 0.004774 -0.058008 0.533792 5.117361 0.399139 6 H 0.000402 0.000874 0.008238 -0.035318 0.399139 0.565195 7 H -0.000351 0.002624 -0.003306 -0.013811 0.386813 -0.035356 8 H 0.002681 0.010269 -0.060552 0.422962 -0.047264 -0.006190 9 O 0.021554 0.393599 -0.071889 -0.043927 0.022694 0.000470 10 H 0.479396 -0.098555 0.007143 -0.003435 -0.000512 -0.000001 11 H 0.380508 -0.015529 0.000611 0.000500 0.001247 -0.000002 12 H 0.380508 -0.015529 0.000611 0.000500 0.001247 -0.000002 7 8 9 10 11 12 1 C -0.000351 0.002681 0.021554 0.479396 0.380508 0.380508 2 C 0.002624 0.010269 0.393599 -0.098555 -0.015529 -0.015529 3 O -0.003306 -0.060552 -0.071889 0.007143 0.000611 0.000611 4 C -0.013811 0.422962 -0.043927 -0.003435 0.000500 0.000500 5 C 0.386813 -0.047264 0.022694 -0.000512 0.001247 0.001247 6 H -0.035356 -0.006190 0.000470 -0.000001 -0.000002 -0.000002 7 H 0.556557 0.005825 -0.000305 0.000003 0.000004 0.000004 8 H 0.005825 0.531278 -0.004001 0.000093 -0.000052 -0.000052 9 O -0.000305 -0.004001 8.132552 0.001579 0.000226 0.000226 10 H 0.000003 0.000093 0.001579 0.512086 -0.024303 -0.024303 11 H 0.000004 -0.000052 0.000226 -0.024303 0.535643 -0.025609 12 H 0.000004 -0.000052 0.000226 -0.024303 -0.025609 0.535643 Mulliken charges: 1 1 C -0.488281 2 C 0.634139 3 O -0.376900 4 C 0.256504 5 C -0.365860 6 H 0.102551 7 H 0.101299 8 H 0.145003 9 O -0.452776 10 H 0.150810 11 H 0.146756 12 H 0.146756 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043959 2 C 0.634139 3 O -0.376900 4 C 0.401507 5 C -0.162011 9 O -0.452776 Electronic spatial extent (au): = 663.9140 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8591 Y= 1.6697 Z= 0.0000 Tot= 1.8778 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.9676 YY= -40.2376 ZZ= -36.8827 XY= 0.5193 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.3950 YY= -4.8749 ZZ= -1.5200 XY= 0.5193 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.4337 YYY= 10.7189 ZZZ= 0.0000 XYY= 2.4862 XXY= -1.3303 XXZ= 0.0000 XZZ= -6.2380 YZZ= -3.0925 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -523.8257 YYYY= -286.2992 ZZZZ= -45.6754 XXXY= -91.4113 XXXZ= 0.0000 YYYX= -99.3321 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -133.0347 XXZZ= -109.1105 YYZZ= -57.3831 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -40.8587 N-N= 2.255139995064D+02 E-N=-1.168194933243D+03 KE= 3.053209105705D+02 Symmetry A' KE= 2.927826664257D+02 Symmetry A" KE= 1.253824414475D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001045581 0.000000000 0.000136342 2 6 -0.006013411 0.000000000 0.002732531 3 8 -0.001689143 0.000000000 0.001535632 4 6 0.004099199 0.000000000 0.002338666 5 6 -0.003938639 0.000000000 -0.001622652 6 1 -0.000891781 0.000000000 -0.002190784 7 1 -0.001772150 0.000000000 0.000868462 8 1 0.001986850 0.000000000 -0.000615353 9 8 0.009157884 0.000000000 -0.006384455 10 1 0.002083873 0.000000000 0.000814516 11 1 -0.000988549 -0.001625543 0.001193548 12 1 -0.000988549 0.001625543 0.001193548 ------------------------------------------------------------------- Cartesian Forces: Max 0.009157884 RMS 0.002602925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011160967 RMS 0.002353880 Search for a local minimum. Step number 1 out of a maximum of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00671 0.01007 0.01884 0.02074 0.02710 Eigenvalues --- 0.03039 0.03039 0.07381 0.07436 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.25000 0.25000 0.25000 0.31635 Eigenvalues --- 0.34239 0.34239 0.34782 0.35387 0.35534 Eigenvalues --- 0.35552 0.48113 0.50764 0.59937 1.01188 RFO step: Lambda=-3.65619508D-04 EMin= 6.70875315D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00733653 RMS(Int)= 0.00000691 Iteration 2 RMS(Cart)= 0.00001177 RMS(Int)= 0.00000227 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000227 ClnCor: largest displacement from symmetrization is 1.44D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84817 -0.00334 0.00000 -0.01054 -0.01054 2.83763 R2 2.06031 -0.00224 0.00000 -0.00642 -0.00642 2.05388 R3 2.06929 -0.00220 0.00000 -0.00641 -0.00641 2.06288 R4 2.06929 -0.00220 0.00000 -0.00641 -0.00641 2.06288 R5 2.59103 -0.00197 0.00000 -0.00387 -0.00387 2.58716 R6 2.28167 -0.01116 0.00000 -0.01103 -0.01103 2.27064 R7 2.61818 -0.00128 0.00000 -0.00266 -0.00266 2.61552 R8 2.50990 -0.00723 0.00000 -0.01205 -0.01205 2.49785 R9 2.04788 -0.00201 0.00000 -0.00564 -0.00564 2.04224 R10 2.04816 -0.00229 0.00000 -0.00644 -0.00644 2.04172 R11 2.05051 -0.00194 0.00000 -0.00549 -0.00549 2.04502 A1 1.90937 0.00014 0.00000 0.00117 0.00117 1.91054 A2 1.92113 -0.00059 0.00000 -0.00383 -0.00383 1.91730 A3 1.92113 -0.00059 0.00000 -0.00383 -0.00383 1.91730 A4 1.91951 0.00028 0.00000 0.00208 0.00208 1.92159 A5 1.91951 0.00028 0.00000 0.00208 0.00208 1.92159 A6 1.87300 0.00047 0.00000 0.00233 0.00232 1.87532 A7 1.91975 0.00142 0.00000 0.00568 0.00568 1.92542 A8 2.20226 -0.00042 0.00000 -0.00169 -0.00169 2.20058 A9 2.16118 -0.00100 0.00000 -0.00399 -0.00399 2.15719 A10 2.05894 0.00030 0.00000 0.00121 0.00121 2.06014 A11 2.09583 -0.00043 0.00000 -0.00195 -0.00195 2.09388 A12 1.99584 0.00077 0.00000 0.00444 0.00444 2.00028 A13 2.19151 -0.00034 0.00000 -0.00249 -0.00249 2.18902 A14 2.09003 -0.00058 0.00000 -0.00360 -0.00360 2.08643 A15 2.12707 -0.00006 0.00000 -0.00037 -0.00037 2.12670 A16 2.06609 0.00064 0.00000 0.00397 0.00397 2.07006 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.03055 0.00007 0.00000 0.00090 0.00090 -1.02965 D4 2.11105 0.00007 0.00000 0.00090 0.00090 2.11195 D5 1.03055 -0.00007 0.00000 -0.00090 -0.00090 1.02965 D6 -2.11105 -0.00007 0.00000 -0.00090 -0.00090 -2.11195 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.011161 0.000450 NO RMS Force 0.002354 0.000300 NO Maximum Displacement 0.020486 0.001800 NO RMS Displacement 0.007339 0.001200 NO Predicted change in Energy=-1.829511D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000286 0.000000 0.003157 2 6 0 0.005068 0.000000 1.504760 3 8 0 1.290450 0.000000 1.976064 4 6 0 1.480717 0.000000 3.347000 5 6 0 2.705677 0.000000 3.843634 6 1 0 2.846223 0.000000 4.914886 7 1 0 3.580288 0.000000 3.206326 8 1 0 0.569350 0.000000 3.927810 9 8 0 -0.963733 0.000000 2.215534 10 1 0 -1.025604 0.000000 -0.355772 11 1 0 0.528003 0.880045 -0.369252 12 1 0 0.528003 -0.880045 -0.369252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501611 0.000000 3 O 2.357305 1.369064 0.000000 4 C 3.656906 2.360378 1.384076 0.000000 5 C 4.697702 3.572621 2.343221 1.321807 0.000000 6 H 5.676658 4.438595 3.325222 2.079153 1.080432 7 H 4.803822 3.959486 2.599404 2.104279 1.082177 8 H 3.965695 2.487888 2.080696 1.080708 2.137985 9 O 2.413285 1.201572 2.266867 2.693613 4.014384 10 H 1.086868 2.126938 3.286574 4.471259 5.617603 11 H 1.091628 2.135383 2.618456 3.936072 4.823396 12 H 1.091628 2.135383 2.618456 3.936072 4.823396 6 7 8 9 10 6 H 0.000000 7 H 1.859578 0.000000 8 H 2.481627 3.096174 0.000000 9 O 4.669290 4.650785 2.298311 0.000000 10 H 6.539945 5.822610 4.570881 2.572049 0.000000 11 H 5.837014 4.782852 4.386448 3.111410 1.785597 12 H 5.837014 4.782852 4.386448 3.111410 1.785597 11 12 11 H 0.000000 12 H 1.760089 0.000000 Stoichiometry C4H6O2 Framework group CS[SG(C4H4O2),X(H2)] Deg. of freedom 20 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.215918 -0.255395 0.000000 2 6 0 -0.753119 -0.594590 0.000000 3 8 0 0.000000 0.548715 0.000000 4 6 0 1.378077 0.419997 0.000000 5 6 0 2.142018 1.498686 0.000000 6 1 0 3.216989 1.390193 0.000000 7 1 0 1.721919 2.495994 0.000000 8 1 0 1.734762 -0.600153 0.000000 9 8 0 -0.283076 -1.700408 0.000000 10 1 0 -2.800227 -1.171836 0.000000 11 1 0 -2.457590 0.343578 0.880045 12 1 0 -2.457590 0.343578 -0.880045 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4250477 2.2346457 1.8267488 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 152 symmetry adapted cartesian basis functions of A' symmetry. There are 58 symmetry adapted cartesian basis functions of A" symmetry. There are 140 symmetry adapted basis functions of A' symmetry. There are 58 symmetry adapted basis functions of A" symmetry. 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1830125156 Hartrees. NAtoms= 12 NActive= 12 NUniq= 11 SFac= 1.19D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.77D-05 NBF= 140 58 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 140 58 Initial guess from the checkpoint file: "/scratch/webmo-13362/265106/Gau-8395.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000910 Ang= -0.10 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (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') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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(RB3LYP) = -306.574917640 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000007139 0.000000000 -0.000034570 2 6 -0.001243072 0.000000000 0.000721316 3 8 0.000103546 0.000000000 0.000165662 4 6 -0.000179152 0.000000000 -0.000537042 5 6 0.000574282 0.000000000 0.000345274 6 1 -0.000017179 0.000000000 0.000111401 7 1 0.000024233 0.000000000 -0.000020738 8 1 -0.000022998 0.000000000 0.000036769 9 8 0.000585759 0.000000000 -0.000636316 10 1 0.000071678 0.000000000 0.000051491 11 1 0.000047882 -0.000013255 -0.000101624 12 1 0.000047882 0.000013255 -0.000101624 ------------------------------------------------------------------- Cartesian Forces: Max 0.001243072 RMS 0.000319351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000848814 RMS 0.000233726 Search for a local minimum. Step number 2 out of a maximum of 51 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.79D-04 DEPred=-1.83D-04 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 2.80D-02 DXNew= 5.0454D-01 8.4086D-02 Trust test= 9.81D-01 RLast= 2.80D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00671 0.01006 0.01884 0.02074 0.02708 Eigenvalues --- 0.03039 0.03039 0.07389 0.07475 0.15937 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16109 Eigenvalues --- 0.22071 0.24794 0.25000 0.25410 0.31921 Eigenvalues --- 0.34239 0.34304 0.34661 0.35393 0.35541 Eigenvalues --- 0.35714 0.48088 0.51196 0.62797 0.95636 RFO step: Lambda=-4.86397812D-06 EMin= 6.70875315D-03 Quartic linear search produced a step of -0.02291. Iteration 1 RMS(Cart)= 0.00162145 RMS(Int)= 0.00000100 Iteration 2 RMS(Cart)= 0.00000191 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 5.73D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83763 0.00019 0.00024 0.00019 0.00043 2.83806 R2 2.05388 -0.00008 0.00015 -0.00047 -0.00033 2.05356 R3 2.06288 0.00005 0.00015 -0.00010 0.00005 2.06292 R4 2.06288 0.00005 0.00015 -0.00010 0.00005 2.06292 R5 2.58716 0.00049 0.00009 0.00080 0.00088 2.58804 R6 2.27064 -0.00085 0.00025 -0.00122 -0.00097 2.26967 R7 2.61552 -0.00001 0.00006 -0.00012 -0.00006 2.61547 R8 2.49785 0.00070 0.00028 0.00070 0.00098 2.49883 R9 2.04224 0.00004 0.00013 -0.00010 0.00003 2.04227 R10 2.04172 0.00011 0.00015 0.00006 0.00021 2.04193 R11 2.04502 0.00003 0.00013 -0.00011 0.00001 2.04503 A1 1.91054 -0.00007 -0.00003 -0.00037 -0.00039 1.91015 A2 1.91730 0.00012 0.00009 0.00056 0.00065 1.91795 A3 1.91730 0.00012 0.00009 0.00056 0.00065 1.91795 A4 1.92159 -0.00002 -0.00005 -0.00002 -0.00007 1.92152 A5 1.92159 -0.00002 -0.00005 -0.00002 -0.00007 1.92152 A6 1.87532 -0.00012 -0.00005 -0.00071 -0.00076 1.87456 A7 1.92542 -0.00034 -0.00013 -0.00110 -0.00123 1.92419 A8 2.20058 -0.00002 0.00004 -0.00015 -0.00011 2.20047 A9 2.15719 0.00036 0.00009 0.00125 0.00134 2.15853 A10 2.06014 0.00051 -0.00003 0.00205 0.00202 2.06217 A11 2.09388 0.00034 0.00004 0.00143 0.00148 2.09535 A12 2.00028 -0.00015 -0.00010 -0.00047 -0.00057 1.99971 A13 2.18902 -0.00019 0.00006 -0.00096 -0.00090 2.18812 A14 2.08643 -0.00004 0.00008 -0.00039 -0.00031 2.08612 A15 2.12670 0.00002 0.00001 0.00010 0.00011 2.12681 A16 2.07006 0.00002 -0.00009 0.00029 0.00020 2.07026 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.02965 0.00000 -0.00002 0.00009 0.00007 -1.02957 D4 2.11195 0.00000 -0.00002 0.00009 0.00007 2.11202 D5 1.02965 0.00000 0.00002 -0.00009 -0.00007 1.02957 D6 -2.11195 0.00000 0.00002 -0.00009 -0.00007 -2.11202 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000849 0.000450 NO RMS Force 0.000234 0.000300 YES Maximum Displacement 0.005496 0.001800 NO RMS Displacement 0.001621 0.001200 NO Predicted change in Energy=-2.534814D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000354 0.000000 0.003080 2 6 0 0.002886 0.000000 1.504916 3 8 0 1.288583 0.000000 1.976721 4 6 0 1.481255 0.000000 3.347289 5 6 0 2.706836 0.000000 3.843773 6 1 0 2.847369 0.000000 4.915138 7 1 0 3.581341 0.000000 3.206309 8 1 0 0.570563 0.000000 3.929188 9 8 0 -0.966641 0.000000 2.213831 10 1 0 -1.024976 0.000000 -0.356925 11 1 0 0.528580 0.879819 -0.369211 12 1 0 0.528580 -0.879819 -0.369211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501838 0.000000 3 O 2.356861 1.369532 0.000000 4 C 3.657431 2.362184 1.384045 0.000000 5 C 4.698507 3.575136 2.344637 1.322326 0.000000 6 H 5.677483 4.440800 3.326276 2.079524 1.080543 7 H 4.804596 3.962333 2.601659 2.104813 1.082183 8 H 3.967299 2.489850 2.080307 1.080724 2.137979 9 O 2.412985 1.201059 2.267655 2.697577 4.018849 10 H 1.086695 2.126723 3.286101 4.472404 5.618922 11 H 1.091652 2.136068 2.618221 3.936247 4.823703 12 H 1.091652 2.136068 2.618221 3.936247 4.823703 6 7 8 9 10 6 H 0.000000 7 H 1.859788 0.000000 8 H 2.481117 3.096342 0.000000 9 O 4.673728 4.655014 2.303356 0.000000 10 H 6.541384 5.823641 4.573457 2.571418 0.000000 11 H 5.837397 4.783072 4.387719 3.111571 1.785432 12 H 5.837397 4.783072 4.387719 3.111571 1.785432 11 12 11 H 0.000000 12 H 1.759637 0.000000 Stoichiometry C4H6O2 Framework group CS[SG(C4H4O2),X(H2)] Deg. of freedom 20 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.215471 -0.256565 0.000000 2 6 0 -0.752656 -0.596696 0.000000 3 8 0 0.000000 0.547475 0.000000 4 6 0 1.378383 0.422416 0.000000 5 6 0 2.141353 1.502426 0.000000 6 1 0 3.216528 1.394856 0.000000 7 1 0 1.720187 2.499291 0.000000 8 1 0 1.737194 -0.597005 0.000000 9 8 0 -0.283599 -1.702376 0.000000 10 1 0 -2.799880 -1.172737 0.000000 11 1 0 -2.457448 0.342660 0.879819 12 1 0 -2.457448 0.342660 -0.879819 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4207898 2.2324064 1.8250818 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 152 symmetry adapted cartesian basis functions of A' symmetry. There are 58 symmetry adapted cartesian basis functions of A" symmetry. There are 140 symmetry adapted basis functions of A' symmetry. There are 58 symmetry adapted basis functions of A" symmetry. 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1270033262 Hartrees. NAtoms= 12 NActive= 12 NUniq= 11 SFac= 1.19D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.77D-05 NBF= 140 58 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 140 58 Initial guess from the checkpoint file: "/scratch/webmo-13362/265106/Gau-8395.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000427 Ang= -0.05 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (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') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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(RB3LYP) = -306.574920174 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000063544 0.000000000 -0.000043717 2 6 -0.000484297 0.000000000 0.000187592 3 8 0.000254426 0.000000000 0.000225009 4 6 -0.000101390 0.000000000 -0.000365457 5 6 0.000055618 0.000000000 0.000032320 6 1 -0.000032512 0.000000000 0.000024978 7 1 0.000017505 0.000000000 -0.000018026 8 1 -0.000057575 0.000000000 0.000079454 9 8 0.000282502 0.000000000 -0.000058476 10 1 -0.000040034 0.000000000 -0.000015356 11 1 0.000021107 0.000012372 -0.000024161 12 1 0.000021107 -0.000012372 -0.000024161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000484297 RMS 0.000133166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000266937 RMS 0.000085391 Search for a local minimum. Step number 3 out of a maximum of 51 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 1 2 3 DE= -2.53D-06 DEPred=-2.53D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.94D-03 DXNew= 5.0454D-01 1.1819D-02 Trust test= 1.00D+00 RLast= 3.94D-03 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00671 0.01006 0.01884 0.02074 0.02708 Eigenvalues --- 0.03039 0.03039 0.07388 0.07459 0.14993 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16102 Eigenvalues --- 0.20409 0.24447 0.25005 0.31316 0.32797 Eigenvalues --- 0.34239 0.34286 0.34871 0.35394 0.35577 Eigenvalues --- 0.36321 0.46623 0.51679 0.62909 0.88267 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-4.78225754D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99648 0.00352 Iteration 1 RMS(Cart)= 0.00074334 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.44D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83806 0.00011 0.00000 0.00039 0.00039 2.83845 R2 2.05356 0.00004 0.00000 0.00005 0.00005 2.05361 R3 2.06292 0.00003 0.00000 0.00008 0.00008 2.06300 R4 2.06292 0.00003 0.00000 0.00008 0.00008 2.06300 R5 2.58804 0.00012 0.00000 0.00037 0.00037 2.58841 R6 2.26967 -0.00026 0.00000 -0.00044 -0.00044 2.26923 R7 2.61547 -0.00026 0.00000 -0.00055 -0.00055 2.61491 R8 2.49883 0.00005 0.00000 0.00022 0.00022 2.49905 R9 2.04227 0.00009 0.00000 0.00025 0.00025 2.04252 R10 2.04193 0.00002 0.00000 0.00008 0.00008 2.04201 R11 2.04503 0.00002 0.00000 0.00006 0.00006 2.04509 A1 1.91015 0.00000 0.00000 -0.00006 -0.00005 1.91009 A2 1.91795 0.00002 0.00000 0.00020 0.00020 1.91814 A3 1.91795 0.00002 0.00000 0.00020 0.00020 1.91814 A4 1.92152 0.00000 0.00000 -0.00002 -0.00002 1.92150 A5 1.92152 0.00000 0.00000 -0.00002 -0.00002 1.92150 A6 1.87456 -0.00002 0.00000 -0.00031 -0.00030 1.87426 A7 1.92419 -0.00003 0.00000 -0.00030 -0.00029 1.92389 A8 2.20047 0.00015 0.00000 0.00057 0.00057 2.20104 A9 2.15853 -0.00012 0.00000 -0.00027 -0.00028 2.15825 A10 2.06217 -0.00027 -0.00001 -0.00072 -0.00073 2.06144 A11 2.09535 0.00006 -0.00001 0.00049 0.00049 2.09584 A12 1.99971 0.00001 0.00000 0.00002 0.00002 1.99973 A13 2.18812 -0.00006 0.00000 -0.00051 -0.00051 2.18761 A14 2.08612 -0.00005 0.00000 -0.00035 -0.00034 2.08577 A15 2.12681 0.00002 0.00000 0.00013 0.00013 2.12694 A16 2.07026 0.00003 0.00000 0.00021 0.00021 2.07047 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.02957 0.00000 0.00000 0.00007 0.00007 -1.02951 D4 2.11202 0.00000 0.00000 0.00007 0.00007 2.11209 D5 1.02957 0.00000 0.00000 -0.00007 -0.00007 1.02951 D6 -2.11202 0.00000 0.00000 -0.00007 -0.00007 -2.11209 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.002033 0.001800 NO RMS Displacement 0.000743 0.001200 YES Predicted change in Energy=-4.054722D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000089 0.000000 0.003058 2 6 0 0.002991 0.000000 1.505097 3 8 0 1.289128 0.000000 1.976274 4 6 0 1.481499 0.000000 3.346588 5 6 0 2.706851 0.000000 3.843947 6 1 0 2.846293 0.000000 4.915497 7 1 0 3.581899 0.000000 3.207176 8 1 0 0.570597 0.000000 3.928401 9 8 0 -0.965768 0.000000 2.214667 10 1 0 -1.025377 0.000000 -0.356648 11 1 0 0.528263 0.879753 -0.369581 12 1 0 0.528263 -0.879753 -0.369581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502042 0.000000 3 O 2.356948 1.369728 0.000000 4 C 3.657017 2.361583 1.383751 0.000000 5 C 4.698829 3.575063 2.344812 1.322442 0.000000 6 H 5.677406 4.440179 3.326228 2.079456 1.080584 7 H 4.805803 3.963036 2.602292 2.105022 1.082214 8 H 3.966586 2.488891 2.080165 1.080856 2.137923 9 O 2.413316 1.200826 2.267462 2.696361 4.017796 10 H 1.086723 2.126884 3.286253 4.471956 5.619122 11 H 1.091693 2.136421 2.618380 3.936056 4.824317 12 H 1.091693 2.136421 2.618380 3.936056 4.824317 6 7 8 9 10 6 H 0.000000 7 H 1.859967 0.000000 8 H 2.480554 3.096467 0.000000 9 O 4.671861 4.654713 2.301587 0.000000 10 H 6.541050 5.824761 4.572612 2.572006 0.000000 11 H 5.837746 4.784543 4.387301 3.111981 1.785477 12 H 5.837746 4.784543 4.387301 3.111981 1.785477 11 12 11 H 0.000000 12 H 1.759507 0.000000 Stoichiometry C4H6O2 Framework group CS[SG(C4H4O2),X(H2)] Deg. of freedom 20 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.215802 -0.255493 0.000000 2 6 0 -0.752941 -0.596327 0.000000 3 8 0 0.000000 0.547891 0.000000 4 6 0 1.377980 0.421638 0.000000 5 6 0 2.142501 1.500694 0.000000 6 1 0 3.217531 1.391271 0.000000 7 1 0 1.722827 2.498221 0.000000 8 1 0 1.735950 -0.598218 0.000000 9 8 0 -0.283840 -1.701735 0.000000 10 1 0 -2.800588 -1.171458 0.000000 11 1 0 -2.457712 0.343929 0.879753 12 1 0 -2.457712 0.343929 -0.879753 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4211504 2.2327490 1.8253213 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 152 symmetry adapted cartesian basis functions of A' symmetry. There are 58 symmetry adapted cartesian basis functions of A" symmetry. There are 140 symmetry adapted basis functions of A' symmetry. There are 58 symmetry adapted basis functions of A" symmetry. 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1358144163 Hartrees. NAtoms= 12 NActive= 12 NUniq= 11 SFac= 1.19D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.77D-05 NBF= 140 58 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 140 58 Initial guess from the checkpoint file: "/scratch/webmo-13362/265106/Gau-8395.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000294 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (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') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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(RB3LYP) = -306.574920611 A.U. after 7 cycles NFock= 7 Conv=0.75D-08 -V/T= 2.0038 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000022868 0.000000000 0.000000935 2 6 -0.000120016 0.000000000 -0.000091908 3 8 0.000176307 0.000000000 0.000129718 4 6 -0.000004387 0.000000000 -0.000086199 5 6 -0.000037447 0.000000000 -0.000016062 6 1 -0.000010712 0.000000000 -0.000007719 7 1 0.000002994 0.000000000 0.000000739 8 1 0.000019941 0.000000000 0.000028970 9 8 -0.000019104 0.000000000 0.000024275 10 1 -0.000025399 0.000000000 -0.000017050 11 1 -0.000002523 0.000007590 0.000017151 12 1 -0.000002523 -0.000007590 0.000017151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176307 RMS 0.000048426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000153948 RMS 0.000031627 Search for a local minimum. Step number 4 out of a maximum of 51 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 1 2 3 4 DE= -4.37D-07 DEPred=-4.05D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 1.68D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00671 0.01006 0.01884 0.02074 0.02707 Eigenvalues --- 0.03039 0.03039 0.07387 0.07424 0.13128 Eigenvalues --- 0.15999 0.16000 0.16000 0.16008 0.16721 Eigenvalues --- 0.20846 0.23840 0.25041 0.31304 0.33500 Eigenvalues --- 0.34239 0.34284 0.34895 0.35390 0.35517 Eigenvalues --- 0.35875 0.40049 0.53995 0.64394 0.95532 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-6.90961854D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11621 -0.09876 -0.01746 Iteration 1 RMS(Cart)= 0.00017236 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.47D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83845 -0.00002 0.00005 -0.00005 0.00001 2.83845 R2 2.05361 0.00003 0.00000 0.00008 0.00008 2.05369 R3 2.06300 0.00000 0.00001 0.00000 0.00001 2.06301 R4 2.06300 0.00000 0.00001 0.00000 0.00001 2.06301 R5 2.58841 0.00015 0.00006 0.00036 0.00042 2.58883 R6 2.26923 0.00003 -0.00007 -0.00001 -0.00008 2.26915 R7 2.61491 -0.00008 -0.00007 -0.00021 -0.00028 2.61464 R8 2.49905 -0.00005 0.00004 -0.00007 -0.00003 2.49902 R9 2.04252 0.00000 0.00003 0.00000 0.00003 2.04255 R10 2.04201 -0.00001 0.00001 -0.00002 -0.00001 2.04200 R11 2.04509 0.00000 0.00001 0.00000 0.00001 2.04510 A1 1.91009 0.00002 -0.00001 0.00014 0.00012 1.91022 A2 1.91814 -0.00002 0.00003 -0.00016 -0.00012 1.91802 A3 1.91814 -0.00002 0.00003 -0.00016 -0.00012 1.91802 A4 1.92150 0.00000 0.00000 0.00003 0.00003 1.92153 A5 1.92150 0.00000 0.00000 0.00003 0.00003 1.92153 A6 1.87426 0.00002 -0.00005 0.00011 0.00006 1.87432 A7 1.92389 -0.00001 -0.00006 -0.00009 -0.00015 1.92375 A8 2.20104 0.00002 0.00006 0.00008 0.00015 2.20119 A9 2.15825 0.00000 -0.00001 0.00001 0.00000 2.15825 A10 2.06144 0.00000 -0.00005 0.00004 -0.00001 2.06142 A11 2.09584 -0.00001 0.00008 -0.00002 0.00007 2.09591 A12 1.99973 0.00004 -0.00001 0.00027 0.00026 1.99999 A13 2.18761 -0.00003 -0.00007 -0.00025 -0.00033 2.18729 A14 2.08577 -0.00002 -0.00005 -0.00013 -0.00017 2.08560 A15 2.12694 0.00001 0.00002 0.00008 0.00009 2.12704 A16 2.07047 0.00001 0.00003 0.00005 0.00008 2.07054 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.02951 0.00000 0.00001 0.00003 0.00004 -1.02947 D4 2.11209 0.00000 0.00001 0.00003 0.00004 2.11212 D5 1.02951 0.00000 -0.00001 -0.00003 -0.00004 1.02947 D6 -2.11209 0.00000 -0.00001 -0.00003 -0.00004 -2.11212 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.000476 0.001800 YES RMS Displacement 0.000172 0.001200 YES Predicted change in Energy=-6.454882D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.502 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0867 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0917 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0917 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3697 -DE/DX = 0.0002 ! ! R6 R(2,9) 1.2008 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3838 -DE/DX = -0.0001 ! ! R8 R(4,5) 1.3224 -DE/DX = -0.0001 ! ! R9 R(4,8) 1.0809 -DE/DX = 0.0 ! ! R10 R(5,6) 1.0806 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0822 -DE/DX = 0.0 ! ! A1 A(2,1,10) 109.4402 -DE/DX = 0.0 ! ! A2 A(2,1,11) 109.9015 -DE/DX = 0.0 ! ! A3 A(2,1,12) 109.9015 -DE/DX = 0.0 ! ! A4 A(10,1,11) 110.0937 -DE/DX = 0.0 ! ! A5 A(10,1,12) 110.0937 -DE/DX = 0.0 ! ! A6 A(11,1,12) 107.3871 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.2311 -DE/DX = 0.0 ! ! A8 A(1,2,9) 126.1103 -DE/DX = 0.0 ! ! A9 A(3,2,9) 123.6587 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.1116 -DE/DX = 0.0 ! ! A11 A(3,4,5) 120.083 -DE/DX = 0.0 ! ! A12 A(3,4,8) 114.576 -DE/DX = 0.0 ! ! A13 A(5,4,8) 125.341 -DE/DX = 0.0 ! ! A14 A(4,5,6) 119.5061 -DE/DX = 0.0 ! ! A15 A(4,5,7) 121.8649 -DE/DX = 0.0 ! ! A16 A(6,5,7) 118.629 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(10,1,2,9) 0.0 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) -58.9864 -DE/DX = 0.0 ! ! D4 D(11,1,2,9) 121.0136 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) 58.9864 -DE/DX = 0.0 ! ! D6 D(12,1,2,9) -121.0136 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(9,2,3,4) 0.0 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) 0.0 -DE/DX = 0.0 ! ! D11 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D12 D(3,4,5,7) 0.0 -DE/DX = 0.0 ! ! D13 D(8,4,5,6) 0.0 -DE/DX = 0.0 ! ! D14 D(8,4,5,7) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000089 0.000000 0.003058 2 6 0 0.002991 0.000000 1.505097 3 8 0 1.289128 0.000000 1.976274 4 6 0 1.481499 0.000000 3.346588 5 6 0 2.706851 0.000000 3.843947 6 1 0 2.846293 0.000000 4.915497 7 1 0 3.581899 0.000000 3.207176 8 1 0 0.570597 0.000000 3.928401 9 8 0 -0.965768 0.000000 2.214667 10 1 0 -1.025377 0.000000 -0.356648 11 1 0 0.528263 0.879753 -0.369581 12 1 0 0.528263 -0.879753 -0.369581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502042 0.000000 3 O 2.356948 1.369728 0.000000 4 C 3.657017 2.361583 1.383751 0.000000 5 C 4.698829 3.575063 2.344812 1.322442 0.000000 6 H 5.677406 4.440179 3.326228 2.079456 1.080584 7 H 4.805803 3.963036 2.602292 2.105022 1.082214 8 H 3.966586 2.488891 2.080165 1.080856 2.137923 9 O 2.413316 1.200826 2.267462 2.696361 4.017796 10 H 1.086723 2.126884 3.286253 4.471956 5.619122 11 H 1.091693 2.136421 2.618380 3.936056 4.824317 12 H 1.091693 2.136421 2.618380 3.936056 4.824317 6 7 8 9 10 6 H 0.000000 7 H 1.859967 0.000000 8 H 2.480554 3.096467 0.000000 9 O 4.671861 4.654713 2.301587 0.000000 10 H 6.541050 5.824761 4.572612 2.572006 0.000000 11 H 5.837746 4.784543 4.387301 3.111981 1.785477 12 H 5.837746 4.784543 4.387301 3.111981 1.785477 11 12 11 H 0.000000 12 H 1.759507 0.000000 Stoichiometry C4H6O2 Framework group CS[SG(C4H4O2),X(H2)] Deg. of freedom 20 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.215802 -0.255493 0.000000 2 6 0 -0.752941 -0.596327 0.000000 3 8 0 0.000000 0.547891 0.000000 4 6 0 1.377980 0.421638 0.000000 5 6 0 2.142501 1.500694 0.000000 6 1 0 3.217531 1.391271 0.000000 7 1 0 1.722827 2.498221 0.000000 8 1 0 1.735950 -0.598218 0.000000 9 8 0 -0.283840 -1.701735 0.000000 10 1 0 -2.800588 -1.171458 0.000000 11 1 0 -2.457712 0.343929 0.879753 12 1 0 -2.457712 0.343929 -0.879753 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4211504 2.2327490 1.8253213 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (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") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.19094 -19.12776 -10.31848 -10.23829 -10.19140 Alpha occ. eigenvalues -- -10.17317 -1.12895 -1.04505 -0.80315 -0.75364 Alpha occ. eigenvalues -- -0.64163 -0.57355 -0.51405 -0.49192 -0.49150 Alpha occ. eigenvalues -- -0.44813 -0.42856 -0.41930 -0.41863 -0.37324 Alpha occ. eigenvalues -- -0.36584 -0.29803 -0.26433 Alpha virt. eigenvalues -- -0.02898 0.00202 0.01372 0.02221 0.03418 Alpha virt. eigenvalues -- 0.04443 0.04535 0.05195 0.07126 0.07127 Alpha virt. eigenvalues -- 0.08413 0.09996 0.10960 0.11589 0.12983 Alpha virt. eigenvalues -- 0.13078 0.14279 0.15582 0.16744 0.17971 Alpha virt. eigenvalues -- 0.19785 0.20051 0.21446 0.22264 0.22742 Alpha virt. eigenvalues -- 0.22848 0.24992 0.26680 0.27846 0.29893 Alpha virt. eigenvalues -- 0.30016 0.30522 0.32437 0.34030 0.37961 Alpha virt. eigenvalues -- 0.40122 0.40496 0.44267 0.45239 0.46869 Alpha virt. eigenvalues -- 0.48791 0.50031 0.50333 0.53191 0.55277 Alpha virt. eigenvalues -- 0.57354 0.59909 0.61001 0.61415 0.64109 Alpha virt. eigenvalues -- 0.65107 0.66264 0.66827 0.67843 0.70437 Alpha virt. eigenvalues -- 0.73048 0.74377 0.76964 0.79850 0.81101 Alpha virt. eigenvalues -- 0.84066 0.84866 0.87152 0.87292 0.93774 Alpha virt. eigenvalues -- 0.97471 0.99056 1.00006 1.06184 1.06863 Alpha virt. eigenvalues -- 1.07382 1.10662 1.13764 1.16953 1.17166 Alpha virt. eigenvalues -- 1.18716 1.20194 1.21650 1.26239 1.32318 Alpha virt. eigenvalues -- 1.33375 1.38779 1.43128 1.45271 1.48299 Alpha virt. eigenvalues -- 1.52980 1.60491 1.62280 1.64994 1.67173 Alpha virt. eigenvalues -- 1.70319 1.70790 1.72383 1.79012 1.84260 Alpha virt. eigenvalues -- 1.90851 1.94185 1.99116 2.01088 2.01482 Alpha virt. eigenvalues -- 2.11226 2.12313 2.20178 2.22033 2.22787 Alpha virt. eigenvalues -- 2.31062 2.32261 2.35689 2.35711 2.37611 Alpha virt. eigenvalues -- 2.45614 2.53756 2.55521 2.58210 2.61399 Alpha virt. eigenvalues -- 2.65045 2.70441 2.71910 2.75152 2.78882 Alpha virt. eigenvalues -- 2.82851 2.84243 2.87618 3.03317 3.04241 Alpha virt. eigenvalues -- 3.08309 3.18178 3.19196 3.23389 3.24705 Alpha virt. eigenvalues -- 3.29272 3.29329 3.34834 3.36152 3.38301 Alpha virt. eigenvalues -- 3.41102 3.44930 3.46494 3.47347 3.52102 Alpha virt. eigenvalues -- 3.62721 3.67004 3.67310 3.70179 3.73854 Alpha virt. eigenvalues -- 3.86608 3.91933 4.00749 4.18510 4.18713 Alpha virt. eigenvalues -- 4.25876 4.37830 4.82259 4.96596 5.04401 Alpha virt. eigenvalues -- 5.24847 5.38398 5.84279 6.09732 6.75433 Alpha virt. eigenvalues -- 6.86040 6.88234 6.96086 7.01994 7.09473 Alpha virt. eigenvalues -- 7.20306 7.23802 7.46567 7.48192 23.81340 Alpha virt. eigenvalues -- 23.97180 24.09266 24.15238 49.97044 49.99092 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.401079 0.005848 -0.110734 -0.083788 0.004706 0.000414 2 C 0.005848 4.959009 0.206047 -0.081593 0.003643 0.000964 3 O -0.110734 0.206047 8.296002 0.165544 -0.056389 0.008372 4 C -0.083788 -0.081593 0.165544 4.879586 0.535363 -0.035741 5 C 0.004706 0.003643 -0.056389 0.535363 5.109982 0.399613 6 H 0.000414 0.000964 0.008372 -0.035741 0.399613 0.566528 7 H -0.000349 0.002614 -0.003465 -0.014839 0.388296 -0.035421 8 H 0.002663 0.010470 -0.060658 0.424239 -0.048327 -0.006440 9 O 0.023246 0.389477 -0.073668 -0.043173 0.022995 0.000487 10 H 0.480587 -0.098928 0.007112 -0.003415 -0.000505 -0.000001 11 H 0.381435 -0.016192 0.000754 0.000457 0.001267 -0.000002 12 H 0.381435 -0.016192 0.000754 0.000457 0.001267 -0.000002 7 8 9 10 11 12 1 C -0.000349 0.002663 0.023246 0.480587 0.381435 0.381435 2 C 0.002614 0.010470 0.389477 -0.098928 -0.016192 -0.016192 3 O -0.003465 -0.060658 -0.073668 0.007112 0.000754 0.000754 4 C -0.014839 0.424239 -0.043173 -0.003415 0.000457 0.000457 5 C 0.388296 -0.048327 0.022995 -0.000505 0.001267 0.001267 6 H -0.035421 -0.006440 0.000487 -0.000001 -0.000002 -0.000002 7 H 0.557261 0.005970 -0.000319 0.000003 0.000004 0.000004 8 H 0.005970 0.533232 -0.004353 0.000093 -0.000050 -0.000050 9 O -0.000319 -0.004353 8.134296 0.001510 0.000166 0.000166 10 H 0.000003 0.000093 0.001510 0.512126 -0.024321 -0.024321 11 H 0.000004 -0.000050 0.000166 -0.024321 0.535769 -0.025524 12 H 0.000004 -0.000050 0.000166 -0.024321 -0.025524 0.535769 Mulliken charges: 1 1 C -0.486539 2 C 0.634833 3 O -0.379669 4 C 0.256903 5 C -0.361910 6 H 0.101228 7 H 0.100240 8 H 0.143211 9 O -0.450829 10 H 0.150059 11 H 0.146237 12 H 0.146237 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.044006 2 C 0.634833 3 O -0.379669 4 C 0.400114 5 C -0.160442 9 O -0.450829 Electronic spatial extent (au): = 661.1102 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8664 Y= 1.6348 Z= 0.0000 Tot= 1.8502 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.9998 YY= -40.1784 ZZ= -36.8162 XY= 0.5339 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.3317 YY= -4.8469 ZZ= -1.4848 XY= 0.5339 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.4251 YYY= 10.5213 ZZZ= 0.0000 XYY= 2.3439 XXY= -1.4983 XXZ= 0.0000 XZZ= -6.1953 YZZ= -3.1057 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -521.6040 YYYY= -285.1109 ZZZZ= -45.4706 XXXY= -91.6840 XXXZ= 0.0000 YYYX= -99.3441 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -132.5307 XXZZ= -108.4187 YYZZ= -57.1297 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -40.7514 N-N= 2.261358144163D+02 E-N=-1.169508686505D+03 KE= 3.054072802800D+02 Symmetry A' KE= 2.928571281197D+02 Symmetry A" KE= 1.255015216034D+01 B after Tr= -0.003932 0.000000 0.002834 Rot= 1.000000 0.000000 -0.000166 0.000000 Ang= -0.02 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 H,5,B5,4,A4,3,D3,0 H,5,B6,4,A5,3,D4,0 H,4,B7,5,A6,6,D5,0 O,2,B8,1,A7,3,D6,0 H,1,B9,2,A8,3,D7,0 H,1,B10,2,A9,3,D8,0 H,1,B11,2,A10,3,D9,0 Variables: B1=1.50204223 B2=1.36972793 B3=1.3837514 B4=1.3224422 B5=1.08058437 B6=1.08221384 B7=1.08085576 B8=1.20082583 B9=1.08672342 B10=1.09169291 B11=1.09169291 A1=110.23105964 A2=118.11158206 A3=120.08302102 A4=119.50607361 A5=121.86490281 A6=125.34096562 A7=126.11027628 A8=109.44021929 A9=109.90151566 A10=109.90151566 D1=180. D2=180. D3=180. D4=0. D5=0. D6=180. D7=180. D8=-58.98640543 D9=58.98640543 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-311+G(2d,p)\C4H6O2\BESSELMAN\29-May -2018\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C4H6O2 Cs vinyl acetate\\0,1\C,0.0007863447,0.,0.0028066379\C,0.0036888132,0.,1. 5048460614\O,1.2898252182,0.,1.9760230455\C,1.4821966347,0.,3.34633730 77\C,2.7075485371,0.,3.8436964265\H,2.846990311,0.,4.9152460359\H,3.58 25967935,0.,3.2069253968\H,0.5712944089,0.,3.928150263\O,-0.9650700714 ,0.,2.2144155803\H,-1.02467916,0.,-0.3568991922\H,0.5289605658,0.87975 33805,-0.3698317688\H,0.5289605658,-0.8797533805,-0.3698317688\\Versio n=EM64L-G09RevD.01\State=1-A'\HF=-306.5749206\RMSD=7.494e-09\RMSF=4.84 3e-05\Dipole=0.5481282,0.,-0.4789624\Quadrupole=-2.9916806,-1.1038895, 4.0955701,0.,2.2064846,0.\PG=CS [SG(C4H4O2),X(H2)]\\@ BE NOT THE FIRST BY WHOM THE NEW ARE TRIED, NOR YET THE THE LAST TO LAY THE OLD ASIDE. -- ALEXANDER POPE Job cpu time: 0 days 0 hours 5 minutes 13.1 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue May 29 10:49:36 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/265106/Gau-8395.chk" ----------------------- C4H6O2 Cs vinyl acetate ----------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0000888816,0.,0.0030575842 C,0,0.0029913501,0.,1.5050970078 O,0,1.2891277551,0.,1.9762739918 C,0,1.4814991716,0.,3.3465882541 C,0,2.7068510741,0.,3.8439473728 H,0,2.846292848,0.,4.9154969823 H,0,3.5818993305,0.,3.2071763432 H,0,0.5705969458,0.,3.9284012094 O,0,-0.9657675345,0.,2.2146665267 H,0,-1.025376623,0.,-0.3566482459 H,0,0.5282631027,0.8797533805,-0.3695808224 H,0,0.5282631027,-0.8797533805,-0.3695808224 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.502 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.0867 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.0917 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0917 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3697 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.2008 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3838 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3224 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0809 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.0806 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.0822 calculate D2E/DX2 analytically ! ! A1 A(2,1,10) 109.4402 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 109.9015 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 109.9015 calculate D2E/DX2 analytically ! ! A4 A(10,1,11) 110.0937 calculate D2E/DX2 analytically ! ! A5 A(10,1,12) 110.0937 calculate D2E/DX2 analytically ! ! A6 A(11,1,12) 107.3871 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.2311 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 126.1103 calculate D2E/DX2 analytically ! ! A9 A(3,2,9) 123.6587 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 118.1116 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 120.083 calculate D2E/DX2 analytically ! ! A12 A(3,4,8) 114.576 calculate D2E/DX2 analytically ! ! A13 A(5,4,8) 125.341 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 119.5061 calculate D2E/DX2 analytically ! ! A15 A(4,5,7) 121.8649 calculate D2E/DX2 analytically ! ! A16 A(6,5,7) 118.629 calculate D2E/DX2 analytically ! ! D1 D(10,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(10,1,2,9) 0.0 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,3) -58.9864 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,9) 121.0136 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) 58.9864 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,9) -121.0136 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D8 D(9,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,8) 0.0 calculate D2E/DX2 analytically ! ! D11 D(3,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D12 D(3,4,5,7) 0.0 calculate D2E/DX2 analytically ! ! D13 D(8,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D14 D(8,4,5,7) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000089 0.000000 0.003058 2 6 0 0.002991 0.000000 1.505097 3 8 0 1.289128 0.000000 1.976274 4 6 0 1.481499 0.000000 3.346588 5 6 0 2.706851 0.000000 3.843947 6 1 0 2.846293 0.000000 4.915497 7 1 0 3.581899 0.000000 3.207176 8 1 0 0.570597 0.000000 3.928401 9 8 0 -0.965768 0.000000 2.214667 10 1 0 -1.025377 0.000000 -0.356648 11 1 0 0.528263 0.879753 -0.369581 12 1 0 0.528263 -0.879753 -0.369581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502042 0.000000 3 O 2.356948 1.369728 0.000000 4 C 3.657017 2.361583 1.383751 0.000000 5 C 4.698829 3.575063 2.344812 1.322442 0.000000 6 H 5.677406 4.440179 3.326228 2.079456 1.080584 7 H 4.805803 3.963036 2.602292 2.105022 1.082214 8 H 3.966586 2.488891 2.080165 1.080856 2.137923 9 O 2.413316 1.200826 2.267462 2.696361 4.017796 10 H 1.086723 2.126884 3.286253 4.471956 5.619122 11 H 1.091693 2.136421 2.618380 3.936056 4.824317 12 H 1.091693 2.136421 2.618380 3.936056 4.824317 6 7 8 9 10 6 H 0.000000 7 H 1.859967 0.000000 8 H 2.480554 3.096467 0.000000 9 O 4.671861 4.654713 2.301587 0.000000 10 H 6.541050 5.824761 4.572612 2.572006 0.000000 11 H 5.837746 4.784543 4.387301 3.111981 1.785477 12 H 5.837746 4.784543 4.387301 3.111981 1.785477 11 12 11 H 0.000000 12 H 1.759507 0.000000 Stoichiometry C4H6O2 Framework group CS[SG(C4H4O2),X(H2)] Deg. of freedom 20 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.215802 -0.255493 0.000000 2 6 0 -0.752941 -0.596327 0.000000 3 8 0 0.000000 0.547891 0.000000 4 6 0 1.377980 0.421638 0.000000 5 6 0 2.142501 1.500694 0.000000 6 1 0 3.217531 1.391271 0.000000 7 1 0 1.722827 2.498221 0.000000 8 1 0 1.735950 -0.598218 0.000000 9 8 0 -0.283840 -1.701735 0.000000 10 1 0 -2.800588 -1.171458 0.000000 11 1 0 -2.457712 0.343929 0.879753 12 1 0 -2.457712 0.343929 -0.879753 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4211504 2.2327490 1.8253213 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 152 symmetry adapted cartesian basis functions of A' symmetry. There are 58 symmetry adapted cartesian basis functions of A" symmetry. There are 140 symmetry adapted basis functions of A' symmetry. There are 58 symmetry adapted basis functions of A" symmetry. 198 basis functions, 300 primitive gaussians, 210 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.1358144163 Hartrees. NAtoms= 12 NActive= 12 NUniq= 11 SFac= 1.19D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 198 RedAO= T EigKep= 2.77D-05 NBF= 140 58 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 140 58 Initial guess from the checkpoint file: "/scratch/webmo-13362/265106/Gau-8395.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (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") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') 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(RB3LYP) = -306.574920611 A.U. after 1 cycles NFock= 1 Conv=0.29D-08 -V/T= 2.0038 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 198 NBasis= 198 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 198 NOA= 23 NOB= 23 NVA= 175 NVB= 175 **** Warning!!: The largest alpha MO coefficient is 0.91689822D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 36. 36 vectors produced by pass 0 Test12= 1.12D-14 2.78D-09 XBig12= 5.49D+01 4.21D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 1.12D-14 2.78D-09 XBig12= 1.73D+01 1.06D+00. 36 vectors produced by pass 2 Test12= 1.12D-14 2.78D-09 XBig12= 3.69D-01 1.06D-01. 36 vectors produced by pass 3 Test12= 1.12D-14 2.78D-09 XBig12= 1.28D-03 7.79D-03. 36 vectors produced by pass 4 Test12= 1.12D-14 2.78D-09 XBig12= 3.03D-06 2.47D-04. 28 vectors produced by pass 5 Test12= 1.12D-14 2.78D-09 XBig12= 5.17D-09 9.71D-06. 7 vectors produced by pass 6 Test12= 1.12D-14 2.78D-09 XBig12= 5.37D-12 4.07D-07. 3 vectors produced by pass 7 Test12= 1.12D-14 2.78D-09 XBig12= 2.53D-14 4.27D-08. 2 vectors produced by pass 8 Test12= 1.12D-14 2.78D-09 XBig12= 2.44D-16 5.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 220 with 36 vectors. Isotropic polarizability for W= 0.000000 58.42 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") (A') (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.19094 -19.12776 -10.31848 -10.23829 -10.19140 Alpha occ. eigenvalues -- -10.17317 -1.12895 -1.04505 -0.80315 -0.75364 Alpha occ. eigenvalues -- -0.64163 -0.57355 -0.51405 -0.49192 -0.49150 Alpha occ. eigenvalues -- -0.44813 -0.42856 -0.41930 -0.41863 -0.37324 Alpha occ. eigenvalues -- -0.36584 -0.29803 -0.26433 Alpha virt. eigenvalues -- -0.02898 0.00202 0.01372 0.02221 0.03418 Alpha virt. eigenvalues -- 0.04443 0.04535 0.05195 0.07126 0.07127 Alpha virt. eigenvalues -- 0.08413 0.09996 0.10960 0.11589 0.12983 Alpha virt. eigenvalues -- 0.13078 0.14279 0.15582 0.16744 0.17971 Alpha virt. eigenvalues -- 0.19785 0.20051 0.21446 0.22264 0.22742 Alpha virt. eigenvalues -- 0.22848 0.24992 0.26680 0.27846 0.29893 Alpha virt. eigenvalues -- 0.30016 0.30522 0.32437 0.34030 0.37961 Alpha virt. eigenvalues -- 0.40122 0.40496 0.44267 0.45239 0.46869 Alpha virt. eigenvalues -- 0.48791 0.50031 0.50333 0.53191 0.55277 Alpha virt. eigenvalues -- 0.57354 0.59909 0.61001 0.61415 0.64109 Alpha virt. eigenvalues -- 0.65107 0.66264 0.66827 0.67843 0.70437 Alpha virt. eigenvalues -- 0.73048 0.74377 0.76964 0.79850 0.81101 Alpha virt. eigenvalues -- 0.84066 0.84866 0.87152 0.87292 0.93774 Alpha virt. eigenvalues -- 0.97471 0.99056 1.00006 1.06184 1.06863 Alpha virt. eigenvalues -- 1.07382 1.10662 1.13764 1.16953 1.17166 Alpha virt. eigenvalues -- 1.18716 1.20194 1.21650 1.26239 1.32318 Alpha virt. eigenvalues -- 1.33375 1.38779 1.43128 1.45271 1.48299 Alpha virt. eigenvalues -- 1.52980 1.60491 1.62280 1.64994 1.67173 Alpha virt. eigenvalues -- 1.70319 1.70790 1.72383 1.79012 1.84260 Alpha virt. eigenvalues -- 1.90851 1.94185 1.99116 2.01088 2.01482 Alpha virt. eigenvalues -- 2.11226 2.12313 2.20178 2.22033 2.22787 Alpha virt. eigenvalues -- 2.31062 2.32261 2.35689 2.35711 2.37611 Alpha virt. eigenvalues -- 2.45614 2.53756 2.55521 2.58210 2.61399 Alpha virt. eigenvalues -- 2.65045 2.70441 2.71910 2.75152 2.78882 Alpha virt. eigenvalues -- 2.82851 2.84243 2.87618 3.03317 3.04241 Alpha virt. eigenvalues -- 3.08309 3.18178 3.19196 3.23389 3.24705 Alpha virt. eigenvalues -- 3.29272 3.29329 3.34834 3.36152 3.38301 Alpha virt. eigenvalues -- 3.41102 3.44930 3.46494 3.47347 3.52102 Alpha virt. eigenvalues -- 3.62721 3.67004 3.67310 3.70179 3.73854 Alpha virt. eigenvalues -- 3.86608 3.91933 4.00749 4.18510 4.18713 Alpha virt. eigenvalues -- 4.25876 4.37830 4.82259 4.96596 5.04401 Alpha virt. eigenvalues -- 5.24847 5.38398 5.84279 6.09732 6.75433 Alpha virt. eigenvalues -- 6.86040 6.88234 6.96086 7.01994 7.09473 Alpha virt. eigenvalues -- 7.20306 7.23802 7.46567 7.48192 23.81340 Alpha virt. eigenvalues -- 23.97180 24.09266 24.15238 49.97044 49.99092 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.401079 0.005848 -0.110734 -0.083788 0.004706 0.000414 2 C 0.005848 4.959009 0.206047 -0.081593 0.003644 0.000964 3 O -0.110734 0.206047 8.296002 0.165544 -0.056390 0.008372 4 C -0.083788 -0.081593 0.165544 4.879587 0.535363 -0.035740 5 C 0.004706 0.003644 -0.056390 0.535363 5.109980 0.399613 6 H 0.000414 0.000964 0.008372 -0.035740 0.399613 0.566528 7 H -0.000349 0.002614 -0.003465 -0.014839 0.388296 -0.035421 8 H 0.002663 0.010470 -0.060658 0.424239 -0.048327 -0.006440 9 O 0.023246 0.389477 -0.073668 -0.043173 0.022995 0.000487 10 H 0.480587 -0.098928 0.007112 -0.003415 -0.000505 -0.000001 11 H 0.381435 -0.016192 0.000754 0.000457 0.001267 -0.000002 12 H 0.381435 -0.016192 0.000754 0.000457 0.001267 -0.000002 7 8 9 10 11 12 1 C -0.000349 0.002663 0.023246 0.480587 0.381435 0.381435 2 C 0.002614 0.010470 0.389477 -0.098928 -0.016192 -0.016192 3 O -0.003465 -0.060658 -0.073668 0.007112 0.000754 0.000754 4 C -0.014839 0.424239 -0.043173 -0.003415 0.000457 0.000457 5 C 0.388296 -0.048327 0.022995 -0.000505 0.001267 0.001267 6 H -0.035421 -0.006440 0.000487 -0.000001 -0.000002 -0.000002 7 H 0.557261 0.005970 -0.000319 0.000003 0.000004 0.000004 8 H 0.005970 0.533232 -0.004353 0.000093 -0.000050 -0.000050 9 O -0.000319 -0.004353 8.134297 0.001510 0.000166 0.000166 10 H 0.000003 0.000093 0.001510 0.512126 -0.024321 -0.024321 11 H 0.000004 -0.000050 0.000166 -0.024321 0.535770 -0.025524 12 H 0.000004 -0.000050 0.000166 -0.024321 -0.025524 0.535770 Mulliken charges: 1 1 C -0.486539 2 C 0.634833 3 O -0.379669 4 C 0.256902 5 C -0.361909 6 H 0.101228 7 H 0.100240 8 H 0.143211 9 O -0.450829 10 H 0.150059 11 H 0.146237 12 H 0.146237 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.044006 2 C 0.634833 3 O -0.379669 4 C 0.400113 5 C -0.160442 9 O -0.450829 APT charges: 1 1 C -0.081883 2 C 1.317938 3 O -0.990268 4 C 0.451640 5 C -0.229590 6 H 0.052705 7 H 0.065238 8 H 0.086021 9 O -0.749785 10 H 0.024700 11 H 0.026641 12 H 0.026641 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.003899 2 C 1.317938 3 O -0.990268 4 C 0.537662 5 C -0.111647 9 O -0.749785 Electronic spatial extent (au): = 661.1102 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8663 Y= 1.6348 Z= 0.0000 Tot= 1.8502 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.9998 YY= -40.1784 ZZ= -36.8162 XY= 0.5339 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.3317 YY= -4.8469 ZZ= -1.4848 XY= 0.5339 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.4251 YYY= 10.5213 ZZZ= 0.0000 XYY= 2.3440 XXY= -1.4982 XXZ= 0.0000 XZZ= -6.1953 YZZ= -3.1057 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -521.6039 YYYY= -285.1109 ZZZZ= -45.4706 XXXY= -91.6840 XXXZ= 0.0000 YYYX= -99.3441 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -132.5307 XXZZ= -108.4187 YYZZ= -57.1297 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -40.7514 N-N= 2.261358144163D+02 E-N=-1.169508688910D+03 KE= 3.054072811625D+02 Symmetry A' KE= 2.928571284804D+02 Symmetry A" KE= 1.255015268214D+01 Exact polarizability: 71.129 13.409 64.545 0.000 0.000 39.585 Approx polarizability: 86.377 14.616 98.762 0.000 0.000 56.632 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -16.8401 -0.8177 -0.0010 -0.0009 -0.0005 5.1394 Low frequencies --- 51.4576 84.6393 149.1507 Diagonal vibrational polarizability: 15.0572278 11.2199728 15.9018828 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 -- 51.2250 84.5967 149.1419 Red. masses -- 1.0622 2.5797 2.7739 Frc consts -- 0.0016 0.0109 0.0364 IR Inten -- 0.2912 0.8205 5.3150 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.17 2 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.07 3 8 0.00 0.00 0.03 0.00 0.00 0.15 0.00 0.00 0.27 4 6 0.00 0.00 -0.04 0.00 0.00 0.22 0.00 0.00 -0.12 5 6 0.00 0.00 0.03 0.00 0.00 -0.20 0.00 0.00 -0.08 6 1 0.00 0.00 -0.03 0.00 0.00 -0.09 0.00 0.00 -0.45 7 1 0.00 0.00 0.14 0.00 0.00 -0.64 0.00 0.00 0.31 8 1 0.00 0.00 -0.14 0.00 0.00 0.63 0.00 0.00 -0.49 9 8 0.00 0.00 -0.03 0.00 0.00 -0.13 0.00 0.00 0.05 10 1 0.00 0.00 0.52 0.00 0.00 0.06 0.00 0.00 -0.43 11 1 0.07 0.49 -0.32 -0.01 0.10 -0.10 -0.19 -0.13 -0.14 12 1 -0.07 -0.49 -0.32 0.01 -0.10 -0.10 0.19 0.13 -0.14 4 5 6 A' A' A' Frequencies -- 215.2336 405.9941 455.1113 Red. masses -- 3.2919 3.9329 2.6913 Frc consts -- 0.0898 0.3820 0.3284 IR Inten -- 7.7918 3.7468 2.3100 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.19 0.00 -0.12 -0.18 0.00 0.05 0.05 0.00 2 6 0.02 -0.09 0.00 -0.05 0.04 0.00 -0.01 -0.15 0.00 3 8 0.09 -0.15 0.00 0.11 0.00 0.00 -0.11 0.00 0.00 4 6 0.10 0.00 0.00 0.17 0.12 0.00 -0.11 0.21 0.00 5 6 -0.14 0.18 0.00 0.19 0.14 0.00 0.15 0.04 0.00 6 1 -0.12 0.47 0.00 0.19 0.09 0.00 0.11 -0.42 0.00 7 1 -0.42 0.06 0.00 0.25 0.16 0.00 0.60 0.23 0.00 8 1 0.26 0.06 0.00 0.23 0.14 0.00 -0.09 0.21 0.00 9 8 -0.13 -0.15 0.00 -0.27 -0.05 0.00 0.00 -0.15 0.00 10 1 -0.13 0.32 0.00 0.19 -0.38 0.00 -0.19 0.21 0.00 11 1 0.21 0.24 0.00 -0.33 -0.28 0.01 0.22 0.13 -0.01 12 1 0.21 0.24 0.00 -0.33 -0.28 -0.01 0.22 0.13 0.01 7 8 9 A" A' A" Frequencies -- 594.9221 644.2959 724.0432 Red. masses -- 2.5948 4.6316 1.5371 Frc consts -- 0.5411 1.1328 0.4748 IR Inten -- 5.7316 8.3934 4.3474 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.38 -0.09 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.33 0.14 0.10 0.00 0.00 0.00 -0.02 3 8 0.00 0.00 -0.09 -0.02 0.16 0.00 0.00 0.00 0.09 4 6 0.00 0.00 -0.04 -0.12 -0.01 0.00 0.00 0.00 -0.19 5 6 0.00 0.00 0.01 -0.10 -0.07 0.00 0.00 0.00 0.02 6 1 0.00 0.00 0.19 -0.10 -0.06 0.00 0.00 0.00 0.84 7 1 0.00 0.00 -0.12 -0.13 -0.08 0.00 0.00 0.00 -0.43 8 1 0.00 0.00 0.08 -0.27 -0.06 0.00 0.00 0.00 0.25 9 8 0.00 0.00 -0.12 -0.24 -0.06 0.00 0.00 0.00 0.01 10 1 0.00 0.00 -0.33 0.59 -0.22 0.00 0.00 0.00 0.02 11 1 -0.55 0.09 -0.20 0.27 -0.14 0.00 0.04 -0.01 0.01 12 1 0.55 -0.09 -0.20 0.27 -0.14 0.00 -0.04 0.01 0.01 10 11 12 A' A" A' Frequencies -- 852.6851 901.6084 983.1726 Red. masses -- 2.4130 1.3733 3.1608 Frc consts -- 1.0337 0.6577 1.8001 IR Inten -- 17.6227 53.5473 5.0209 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 0.00 0.00 0.00 0.00 -0.15 0.15 0.00 2 6 -0.01 -0.10 0.00 0.00 0.00 0.00 0.19 -0.02 0.00 3 8 -0.05 0.23 0.00 0.00 0.00 0.01 0.15 0.12 0.00 4 6 0.09 -0.04 0.00 0.00 0.00 -0.07 -0.09 0.02 0.00 5 6 0.10 -0.03 0.00 0.00 0.00 0.17 -0.11 -0.04 0.00 6 1 0.15 0.59 0.00 0.00 0.00 -0.63 -0.14 -0.31 0.00 7 1 -0.47 -0.26 0.00 0.00 0.00 -0.76 0.07 0.04 0.00 8 1 -0.21 -0.14 0.00 0.00 0.00 0.01 -0.11 0.02 0.00 9 8 0.01 -0.11 0.00 0.00 0.00 0.00 0.04 -0.18 0.00 10 1 -0.34 0.14 0.00 0.00 0.00 0.00 0.26 -0.13 0.00 11 1 0.12 0.07 -0.02 0.01 0.00 0.00 -0.54 -0.09 0.05 12 1 0.12 0.07 0.02 -0.01 0.00 0.00 -0.54 -0.09 -0.05 13 14 15 A" A' A" Frequencies -- 997.2478 1039.9786 1067.3303 Red. masses -- 1.1204 1.9263 1.7763 Frc consts -- 0.6565 1.2275 1.1923 IR Inten -- 25.6824 101.8910 6.5526 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 -0.14 0.00 0.00 0.00 0.17 2 6 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.20 3 8 0.00 0.00 0.00 0.16 0.09 0.00 0.00 0.00 0.03 4 6 0.00 0.00 0.10 -0.01 -0.02 0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.02 -0.12 0.01 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.31 -0.16 -0.42 0.00 0.00 0.00 -0.03 7 1 0.00 0.00 -0.42 0.22 0.14 0.00 0.00 0.00 0.01 8 1 0.00 0.00 -0.84 0.14 0.03 0.00 0.00 0.00 0.02 9 8 0.00 0.00 0.00 -0.03 0.02 0.00 0.00 0.00 0.04 10 1 0.00 0.00 -0.01 -0.58 0.21 0.00 0.00 0.00 -0.37 11 1 -0.01 0.00 0.00 0.33 0.13 -0.07 -0.57 0.21 -0.16 12 1 0.01 0.00 0.00 0.33 0.13 0.07 0.57 -0.21 -0.16 16 17 18 A' A' A' Frequencies -- 1164.3174 1234.2718 1321.9248 Red. masses -- 2.9989 3.9149 1.1998 Frc consts -- 2.3953 3.5139 1.2353 IR Inten -- 190.0884 496.1115 13.7954 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.00 -0.10 -0.10 0.00 0.00 0.00 0.00 2 6 -0.02 -0.01 0.00 0.39 0.22 0.00 0.03 0.00 0.00 3 8 0.20 -0.09 0.00 -0.13 -0.12 0.00 -0.03 0.01 0.00 4 6 -0.25 0.16 0.00 0.02 0.02 0.00 -0.02 0.07 0.00 5 6 0.11 -0.08 0.00 0.02 0.00 0.00 0.01 -0.10 0.00 6 1 0.15 0.45 0.00 0.03 0.06 0.00 -0.01 -0.12 0.00 7 1 -0.48 -0.32 0.00 -0.02 -0.02 0.00 -0.35 -0.25 0.00 8 1 -0.50 0.08 0.00 -0.28 -0.08 0.00 0.80 0.37 0.00 9 8 -0.01 0.05 0.00 -0.06 -0.02 0.00 -0.01 0.00 0.00 10 1 -0.11 0.02 0.00 -0.66 0.26 0.00 -0.04 0.02 0.00 11 1 0.06 0.03 -0.02 -0.01 0.22 -0.17 -0.02 0.01 -0.02 12 1 0.06 0.03 0.02 -0.01 0.22 0.17 -0.02 0.01 0.02 19 20 21 A' A' A' Frequencies -- 1401.3929 1428.5852 1470.7230 Red. masses -- 1.3015 1.1823 1.0493 Frc consts -- 1.5059 1.4216 1.3373 IR Inten -- 49.5641 0.2620 15.0083 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.03 0.00 -0.03 0.00 0.00 0.03 0.04 0.00 2 6 -0.04 -0.03 0.00 0.03 0.01 0.00 0.02 0.00 0.00 3 8 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 4 6 -0.02 -0.02 0.00 -0.09 -0.06 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.01 -0.04 0.00 0.00 0.00 0.00 6 1 0.01 0.11 0.00 0.07 0.69 0.00 0.00 0.02 0.00 7 1 0.10 0.05 0.00 0.56 0.21 0.00 0.01 0.00 0.00 8 1 0.04 0.00 0.00 0.35 0.09 0.00 0.00 0.00 0.00 9 8 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 10 1 -0.38 0.30 0.00 0.04 -0.04 0.00 -0.37 0.28 0.00 11 1 -0.54 0.06 -0.24 0.07 0.01 0.02 0.01 -0.51 0.36 12 1 -0.54 0.06 0.24 0.07 0.01 -0.02 0.01 -0.51 -0.36 22 23 24 A" A' A' Frequencies -- 1476.5347 1704.0196 1805.4718 Red. masses -- 1.0450 4.5297 11.2237 Frc consts -- 1.3423 7.7495 21.5560 IR Inten -- 8.7981 77.6429 312.2433 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.01 0.00 0.00 0.06 -0.05 0.00 2 6 0.00 0.00 -0.02 -0.05 0.00 0.00 -0.38 0.67 0.00 3 8 0.00 0.00 0.00 -0.01 -0.03 0.00 0.04 -0.03 0.00 4 6 0.00 0.00 0.00 0.28 0.31 0.00 -0.05 0.01 0.00 5 6 0.00 0.00 0.00 -0.22 -0.31 0.00 0.03 0.00 0.00 6 1 0.00 0.00 0.00 -0.20 0.41 0.00 0.03 0.03 0.00 7 1 0.00 0.00 0.00 0.48 -0.07 0.00 -0.04 -0.02 0.00 8 1 0.00 0.00 0.00 -0.47 0.11 0.00 0.12 0.09 0.00 9 8 0.00 0.00 0.00 0.01 0.00 0.00 0.20 -0.45 0.00 10 1 0.00 0.00 0.72 0.00 0.00 0.00 -0.20 0.16 0.00 11 1 -0.39 -0.29 0.05 -0.01 0.00 -0.01 0.12 -0.11 0.08 12 1 0.39 0.29 0.05 -0.01 0.00 0.01 0.12 -0.11 -0.08 25 26 27 A' A" A' Frequencies -- 3049.8064 3106.8377 3156.6852 Red. masses -- 1.0367 1.0997 1.1026 Frc consts -- 5.6811 6.2541 6.4735 IR Inten -- 1.2103 3.4255 5.8298 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.00 0.00 0.00 0.09 -0.03 -0.09 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 7 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.21 -0.35 0.00 0.00 0.00 0.02 0.49 0.77 0.00 11 1 -0.14 0.35 0.52 0.16 -0.40 -0.56 -0.07 0.14 0.23 12 1 -0.14 0.35 -0.52 -0.16 0.40 -0.56 -0.07 0.14 -0.23 28 29 30 A' A' A' Frequencies -- 3159.8688 3216.3074 3252.7095 Red. masses -- 1.0588 1.0964 1.1163 Frc consts -- 6.2288 6.6827 6.9586 IR Inten -- 0.2592 9.1254 2.9253 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.00 0.00 0.02 -0.08 0.00 -0.01 0.02 0.00 5 6 -0.03 -0.06 0.00 -0.01 0.02 0.00 -0.08 0.05 0.00 6 1 0.64 -0.07 0.00 0.12 -0.01 0.00 0.75 -0.07 0.00 7 1 -0.30 0.70 0.00 0.08 -0.19 0.00 0.23 -0.56 0.00 8 1 -0.03 0.08 0.00 -0.32 0.91 0.00 0.07 -0.21 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.01 -0.01 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 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 86.03678 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 191.562720 808.304566 988.725245 X 0.865344 -0.501179 0.000000 Y 0.501179 0.865344 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.45214 0.10715 0.08760 Rotational constants (GHZ): 9.42115 2.23275 1.82532 Zero-point vibrational energy 245928.5 (Joules/Mol) 58.77833 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 73.70 121.72 214.58 309.67 584.13 (Kelvin) 654.80 855.96 927.00 1041.74 1226.82 1297.21 1414.56 1434.82 1496.30 1535.65 1675.19 1775.84 1901.95 2016.29 2055.41 2116.04 2124.40 2451.70 2597.67 4387.99 4470.04 4541.76 4546.34 4627.54 4679.92 Zero-point correction= 0.093669 (Hartree/Particle) Thermal correction to Energy= 0.100574 Thermal correction to Enthalpy= 0.101518 Thermal correction to Gibbs Free Energy= 0.062225 Sum of electronic and zero-point Energies= -306.481251 Sum of electronic and thermal Energies= -306.474346 Sum of electronic and thermal Enthalpies= -306.473402 Sum of electronic and thermal Free Energies= -306.512695 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 63.111 22.657 82.699 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.270 Rotational 0.889 2.981 26.529 Vibrational 61.334 16.695 16.901 Vibration 1 0.595 1.977 4.770 Vibration 2 0.601 1.960 3.781 Vibration 3 0.618 1.904 2.683 Vibration 4 0.645 1.818 1.999 Vibration 5 0.771 1.457 0.941 Vibration 6 0.813 1.350 0.780 Vibration 7 0.953 1.043 0.458 Q Log10(Q) Ln(Q) Total Bot 0.238993D-28 -28.621614 -65.903702 Total V=0 0.290504D+15 14.463152 33.302639 Vib (Bot) 0.543973D-41 -41.264423 -95.014845 Vib (Bot) 1 0.403510D+01 0.605854 1.395031 Vib (Bot) 2 0.243263D+01 0.386077 0.888975 Vib (Bot) 3 0.135991D+01 0.133509 0.307416 Vib (Bot) 4 0.920838D+00 -0.035817 -0.082472 Vib (Bot) 5 0.437078D+00 -0.359441 -0.827644 Vib (Bot) 6 0.375236D+00 -0.425696 -0.980201 Vib (Bot) 7 0.252300D+00 -0.598082 -1.377135 Vib (V=0) 0.661216D+02 1.820344 4.191496 Vib (V=0) 1 0.456596D+01 0.659532 1.518629 Vib (V=0) 2 0.298349D+01 0.474724 1.093093 Vib (V=0) 3 0.194891D+01 0.289792 0.667271 Vib (V=0) 4 0.154783D+01 0.189722 0.436852 Vib (V=0) 5 0.116411D+01 0.065993 0.151953 Vib (V=0) 6 0.112514D+01 0.051207 0.117909 Vib (V=0) 7 0.106005D+01 0.025326 0.058316 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.313676D+08 7.496481 17.261286 Rotational 0.140064D+06 5.146327 11.849856 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022883 0.000000000 0.000000974 2 6 -0.000119923 0.000000000 -0.000091994 3 8 0.000176226 0.000000000 0.000129596 4 6 -0.000004321 0.000000000 -0.000086140 5 6 -0.000037383 0.000000000 -0.000015983 6 1 -0.000010726 0.000000000 -0.000007783 7 1 0.000002962 0.000000000 0.000000755 8 1 0.000019884 0.000000000 0.000029001 9 8 -0.000019138 0.000000000 0.000024305 10 1 -0.000025402 0.000000000 -0.000017051 11 1 -0.000002530 0.000007579 0.000017159 12 1 -0.000002530 -0.000007579 0.000017159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176226 RMS 0.000048403 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000153900 RMS 0.000031614 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 --- 0.00021 0.00463 0.01470 0.02620 0.03383 Eigenvalues --- 0.04551 0.04823 0.05522 0.05528 0.09826 Eigenvalues --- 0.10318 0.12284 0.12415 0.13201 0.13938 Eigenvalues --- 0.19165 0.20893 0.24478 0.25937 0.33613 Eigenvalues --- 0.33642 0.34220 0.35208 0.35695 0.36209 Eigenvalues --- 0.36538 0.37750 0.46925 0.63874 0.87166 Angle between quadratic step and forces= 32.34 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021700 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.61D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83845 -0.00002 0.00000 -0.00010 -0.00010 2.83834 R2 2.05361 0.00003 0.00000 0.00008 0.00008 2.05369 R3 2.06300 0.00000 0.00000 -0.00001 -0.00001 2.06299 R4 2.06300 0.00000 0.00000 -0.00001 -0.00001 2.06299 R5 2.58841 0.00015 0.00000 0.00058 0.00058 2.58899 R6 2.26923 0.00003 0.00000 -0.00004 -0.00004 2.26919 R7 2.61491 -0.00008 0.00000 -0.00035 -0.00035 2.61456 R8 2.49905 -0.00005 0.00000 -0.00003 -0.00003 2.49902 R9 2.04252 0.00000 0.00000 0.00001 0.00001 2.04253 R10 2.04201 -0.00001 0.00000 -0.00002 -0.00002 2.04199 R11 2.04509 0.00000 0.00000 0.00000 0.00000 2.04509 A1 1.91009 0.00002 0.00000 0.00016 0.00016 1.91026 A2 1.91814 -0.00002 0.00000 -0.00019 -0.00019 1.91795 A3 1.91814 -0.00002 0.00000 -0.00019 -0.00019 1.91795 A4 1.92150 0.00000 0.00000 0.00003 0.00003 1.92153 A5 1.92150 0.00000 0.00000 0.00003 0.00003 1.92153 A6 1.87426 0.00002 0.00000 0.00015 0.00015 1.87441 A7 1.92389 -0.00001 0.00000 -0.00017 -0.00017 1.92373 A8 2.20104 0.00002 0.00000 0.00027 0.00027 2.20131 A9 2.15825 0.00000 0.00000 -0.00010 -0.00010 2.15815 A10 2.06144 0.00000 0.00000 -0.00003 -0.00003 2.06141 A11 2.09584 -0.00001 0.00000 0.00008 0.00008 2.09592 A12 1.99973 0.00004 0.00000 0.00034 0.00034 2.00007 A13 2.18761 -0.00003 0.00000 -0.00042 -0.00042 2.18719 A14 2.08577 -0.00002 0.00000 -0.00013 -0.00013 2.08564 A15 2.12694 0.00001 0.00000 0.00011 0.00011 2.12706 A16 2.07047 0.00001 0.00000 0.00002 0.00002 2.07049 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.02951 0.00000 0.00000 0.00003 0.00003 -1.02948 D4 2.11209 0.00000 0.00000 0.00003 0.00003 2.11211 D5 1.02951 0.00000 0.00000 -0.00003 -0.00003 1.02948 D6 -2.11209 0.00000 0.00000 -0.00003 -0.00003 -2.11211 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.000596 0.001800 YES RMS Displacement 0.000217 0.001200 YES Predicted change in Energy=-8.714663D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.502 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0867 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0917 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0917 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3697 -DE/DX = 0.0002 ! ! R6 R(2,9) 1.2008 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3838 -DE/DX = -0.0001 ! ! R8 R(4,5) 1.3224 -DE/DX = -0.0001 ! ! R9 R(4,8) 1.0809 -DE/DX = 0.0 ! ! R10 R(5,6) 1.0806 -DE/DX = 0.0 ! ! R11 R(5,7) 1.0822 -DE/DX = 0.0 ! ! A1 A(2,1,10) 109.4402 -DE/DX = 0.0 ! ! A2 A(2,1,11) 109.9015 -DE/DX = 0.0 ! ! A3 A(2,1,12) 109.9015 -DE/DX = 0.0 ! ! A4 A(10,1,11) 110.0937 -DE/DX = 0.0 ! ! A5 A(10,1,12) 110.0937 -DE/DX = 0.0 ! ! A6 A(11,1,12) 107.3871 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.2311 -DE/DX = 0.0 ! ! A8 A(1,2,9) 126.1103 -DE/DX = 0.0 ! ! A9 A(3,2,9) 123.6587 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.1116 -DE/DX = 0.0 ! ! A11 A(3,4,5) 120.083 -DE/DX = 0.0 ! ! A12 A(3,4,8) 114.576 -DE/DX = 0.0 ! ! A13 A(5,4,8) 125.341 -DE/DX = 0.0 ! ! A14 A(4,5,6) 119.5061 -DE/DX = 0.0 ! ! A15 A(4,5,7) 121.8649 -DE/DX = 0.0 ! ! A16 A(6,5,7) 118.629 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(10,1,2,9) 0.0 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) -58.9864 -DE/DX = 0.0 ! ! D4 D(11,1,2,9) 121.0136 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) 58.9864 -DE/DX = 0.0 ! ! D6 D(12,1,2,9) -121.0136 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(9,2,3,4) 0.0 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D10 D(2,3,4,8) 0.0 -DE/DX = 0.0 ! ! D11 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D12 D(3,4,5,7) 0.0 -DE/DX = 0.0 ! ! D13 D(8,4,5,6) 0.0 -DE/DX = 0.0 ! ! 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2288,0.,-0.00000097,0.00011992,0.,0.00009199,-0.00017623,0.,-0.0001296 0,0.00000432,0.,0.00008614,0.00003738,0.,0.00001598,0.00001073,0.,0.00 000778,-0.00000296,0.,-0.00000076,-0.00001988,0.,-0.00002900,0.0000191 4,0.,-0.00002430,0.00002540,0.,0.00001705,0.00000253,-0.00000758,-0.00 001716,0.00000253,0.00000758,-0.00001716\\\@ GARLIC THEN HAVE POWER TO SAVE FROM DEATH BEAR WITH IT THOUGH IT MAKETH UNSAVORY BREATH, AND SCORN NOT GARLIC LIKE SOME THAT THINK IT ONLY MAKETH MEN WINK AND DRINK AND STINK. -- SIR JOHN HARRINGTON, "THE ENGLISHMAN'S DOCTOR", 1609 Job cpu time: 0 days 0 hours 7 minutes 55.2 seconds. File lengths (MBytes): RWF= 50 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Tue May 29 10:57:32 2018.