Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262100/Gau-1102514.inp" -scrdir="/scratch/webmo-1704971/262100/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1102515. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 20-May-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=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; 1/18=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=2,25=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; 1/18=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 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 1.54 B2 1.5 B3 1.5 B4 1.309 B5 1.09 B6 1.09 B7 1.09 B8 1.275 B9 1.09 B10 1.09 B11 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 109.47122 A9 109.47122 A10 109.47122 D1 180. D2 180. D3 180. D4 0. D5 0. D6 180. D7 180. D8 -60. D9 60. 3 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,10) 1.09 estimate D2E/DX2 ! ! R3 R(1,11) 1.09 estimate D2E/DX2 ! ! R4 R(1,12) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.5 estimate D2E/DX2 ! ! R6 R(2,9) 1.275 estimate D2E/DX2 ! ! R7 R(3,4) 1.5 estimate D2E/DX2 ! ! R8 R(4,5) 1.309 estimate D2E/DX2 ! ! R9 R(4,8) 1.09 estimate D2E/DX2 ! ! R10 R(5,6) 1.09 estimate D2E/DX2 ! ! R11 R(5,7) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,10) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,11) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,12) 109.4712 estimate D2E/DX2 ! ! A4 A(10,1,11) 109.4712 estimate D2E/DX2 ! ! A5 A(10,1,12) 109.4712 estimate D2E/DX2 ! ! A6 A(11,1,12) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(1,2,9) 120.0 estimate D2E/DX2 ! ! A9 A(3,2,9) 120.0 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A12 A(3,4,8) 120.0 estimate D2E/DX2 ! ! A13 A(5,4,8) 120.0 estimate D2E/DX2 ! ! A14 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A15 A(4,5,7) 120.0 estimate D2E/DX2 ! ! A16 A(6,5,7) 120.0 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) -60.0 estimate D2E/DX2 ! ! D4 D(11,1,2,9) 120.0 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 60.0 estimate D2E/DX2 ! ! D6 D(12,1,2,9) -120.0 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 EigMax=2.50D+02 EigMin=1.00D-04 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 1.540000 3 8 0 1.299038 0.000000 2.290000 4 6 0 1.299038 0.000000 3.790000 5 6 0 2.432665 0.000000 4.444500 6 1 0 2.432665 0.000000 5.534500 7 1 0 3.376633 0.000000 3.899500 8 1 0 0.355070 0.000000 4.335000 9 8 0 -1.104182 0.000000 2.177500 10 1 0 -1.027662 0.000000 -0.363333 11 1 0 0.513831 0.889981 -0.363333 12 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 O 2.632793 1.500000 0.000000 4 C 4.006445 2.598076 1.500000 0.000000 5 C 5.066699 3.788665 2.434539 1.309000 0.000000 6 H 6.045540 4.676953 3.436843 2.080479 1.090000 7 H 5.158270 4.119331 2.628096 2.080479 1.090000 8 H 4.349517 2.817463 2.252354 1.090000 2.080479 9 O 2.441460 1.275000 2.405852 2.894067 4.201021 10 H 1.090000 2.163046 3.528982 4.760642 5.923607 11 H 1.090000 2.163046 2.906681 4.319583 5.252547 12 H 1.090000 2.163046 2.906681 4.319583 5.252547 6 7 8 9 10 6 H 0.000000 7 H 1.887935 0.000000 8 H 2.399000 3.052786 0.000000 9 O 4.876345 4.800312 2.604654 0.000000 10 H 6.838004 6.129401 4.897579 2.541985 0.000000 11 H 6.265655 5.211473 4.784517 3.140998 1.779963 12 H 6.265655 5.211473 4.784517 3.140998 1.779963 11 12 11 H 0.000000 12 H 1.779963 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 0.654640 -2.327522 0.000000 2 6 0 0.654640 -0.787522 0.000000 3 8 0 -0.644398 -0.037522 -0.000000 4 6 0 -0.644398 1.462478 -0.000000 5 6 0 -1.778025 2.116978 -0.000000 6 1 0 -1.778025 3.206978 -0.000000 7 1 0 -2.721993 1.571978 -0.000000 8 1 0 0.299569 2.007478 -0.000000 9 8 0 1.758822 -0.150022 0.000000 10 1 0 1.682302 -2.690855 0.000000 11 1 0 0.140809 -2.690855 0.889981 12 1 0 0.140809 -2.690855 -0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4783042 1.9154215 1.6096210 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 214.7644526363 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= 2.21D-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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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'. Keep R1 ints in memory in symmetry-blocked form, NReq=294155365. 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) = -306.539633420 A.U. after 13 cycles NFock= 13 Conv=0.61D-08 -V/T= 2.0062 ********************************************************************** 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 -- -19.18517 -19.13374 -10.33770 -10.24411 -10.20770 Alpha occ. eigenvalues -- -10.17770 -1.06239 -1.00080 -0.78881 -0.75981 Alpha occ. eigenvalues -- -0.61353 -0.56321 -0.50920 -0.47068 -0.46840 Alpha occ. eigenvalues -- -0.44932 -0.43327 -0.41395 -0.40646 -0.36522 Alpha occ. eigenvalues -- -0.34933 -0.28967 -0.26988 Alpha virt. eigenvalues -- -0.04536 -0.00301 0.00202 0.02061 0.03393 Alpha virt. eigenvalues -- 0.04316 0.04568 0.04673 0.05428 0.06975 Alpha virt. eigenvalues -- 0.07272 0.08767 0.10447 0.11674 0.11716 Alpha virt. eigenvalues -- 0.12793 0.13290 0.14987 0.15867 0.16263 Alpha virt. eigenvalues -- 0.17783 0.18322 0.19850 0.21100 0.22688 Alpha virt. eigenvalues -- 0.23187 0.23402 0.26548 0.27434 0.28010 Alpha virt. eigenvalues -- 0.28387 0.28921 0.32188 0.34286 0.36714 Alpha virt. eigenvalues -- 0.38624 0.40338 0.41517 0.44606 0.45947 Alpha virt. eigenvalues -- 0.47104 0.49396 0.50617 0.52578 0.54201 Alpha virt. eigenvalues -- 0.54963 0.57757 0.59760 0.61451 0.63848 Alpha virt. eigenvalues -- 0.64873 0.65195 0.65658 0.66050 0.68937 Alpha virt. eigenvalues -- 0.73486 0.73546 0.75354 0.77753 0.78747 Alpha virt. eigenvalues -- 0.80900 0.83756 0.84603 0.85450 0.93617 Alpha virt. eigenvalues -- 0.96816 0.99740 1.01419 1.06915 1.08152 Alpha virt. eigenvalues -- 1.08350 1.08859 1.10584 1.15322 1.17453 Alpha virt. eigenvalues -- 1.18309 1.19708 1.20362 1.24915 1.27992 Alpha virt. eigenvalues -- 1.32679 1.35618 1.41384 1.42092 1.47164 Alpha virt. eigenvalues -- 1.49410 1.52244 1.61014 1.64079 1.64232 Alpha virt. eigenvalues -- 1.68536 1.70273 1.70727 1.73089 1.77525 Alpha virt. eigenvalues -- 1.85029 1.87434 1.91712 1.98055 1.99994 Alpha virt. eigenvalues -- 2.08056 2.12236 2.14090 2.16921 2.20415 Alpha virt. eigenvalues -- 2.22919 2.23964 2.29200 2.32132 2.34613 Alpha virt. eigenvalues -- 2.40742 2.43961 2.51796 2.52947 2.59563 Alpha virt. eigenvalues -- 2.61963 2.67958 2.70935 2.73656 2.78204 Alpha virt. eigenvalues -- 2.80446 2.81425 2.87322 2.96143 3.02600 Alpha virt. eigenvalues -- 3.03654 3.08547 3.13477 3.20536 3.21858 Alpha virt. eigenvalues -- 3.27527 3.27587 3.31715 3.34838 3.37084 Alpha virt. eigenvalues -- 3.38776 3.42582 3.42717 3.44377 3.50177 Alpha virt. eigenvalues -- 3.53921 3.64922 3.67542 3.68969 3.72796 Alpha virt. eigenvalues -- 3.80879 3.85584 3.94402 4.14913 4.17731 Alpha virt. eigenvalues -- 4.23215 4.26442 4.82932 4.96566 5.02649 Alpha virt. eigenvalues -- 5.17272 5.23554 5.58388 5.85032 6.73955 Alpha virt. eigenvalues -- 6.83313 6.85260 6.92936 6.97757 7.03047 Alpha virt. eigenvalues -- 7.14139 7.21697 7.41714 7.44581 23.70354 Alpha virt. eigenvalues -- 23.81026 23.97593 24.13040 49.92253 49.95885 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.514348 0.004112 -0.124810 -0.096469 0.013570 0.000081 2 C 0.004112 4.885980 0.237406 -0.127172 0.022301 -0.000171 3 O -0.124810 0.237406 8.250650 0.218821 -0.058662 0.007385 4 C -0.096469 -0.127172 0.218821 4.995784 0.454963 -0.030795 5 C 0.013570 0.022301 -0.058662 0.454963 5.115507 0.394365 6 H 0.000081 -0.000171 0.007385 -0.030795 0.394365 0.564992 7 H 0.000590 0.002695 -0.003926 -0.014681 0.382417 -0.034445 8 H 0.006171 0.017576 -0.047944 0.402367 -0.060103 -0.008942 9 O -0.050935 0.470878 -0.061797 -0.040021 0.029252 0.000373 10 H 0.473723 -0.089468 0.003346 -0.002743 -0.000297 -0.000000 11 H 0.367330 -0.009599 0.003101 0.001331 0.001049 -0.000000 12 H 0.367330 -0.009599 0.003101 0.001331 0.001049 -0.000000 7 8 9 10 11 12 1 C 0.000590 0.006171 -0.050935 0.473723 0.367330 0.367330 2 C 0.002695 0.017576 0.470878 -0.089468 -0.009599 -0.009599 3 O -0.003926 -0.047944 -0.061797 0.003346 0.003101 0.003101 4 C -0.014681 0.402367 -0.040021 -0.002743 0.001331 0.001331 5 C 0.382417 -0.060103 0.029252 -0.000297 0.001049 0.001049 6 H -0.034445 -0.008942 0.000373 -0.000000 -0.000000 -0.000000 7 H 0.555479 0.007084 -0.000245 0.000002 0.000000 0.000000 8 H 0.007084 0.543077 -0.001839 0.000038 -0.000022 -0.000022 9 O -0.000245 -0.001839 8.105637 -0.000675 0.001003 0.001003 10 H 0.000002 0.000038 -0.000675 0.503387 -0.024965 -0.024965 11 H 0.000000 -0.000022 0.001003 -0.024965 0.534179 -0.023429 12 H 0.000000 -0.000022 0.001003 -0.024965 -0.023429 0.534179 Mulliken charges: 1 1 C -0.475041 2 C 0.595060 3 O -0.426670 4 C 0.237284 5 C -0.295411 6 H 0.107159 7 H 0.105030 8 H 0.142560 9 O -0.452634 10 H 0.162618 11 H 0.150022 12 H 0.150022 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012379 2 C 0.595060 3 O -0.426670 4 C 0.379844 5 C -0.083222 9 O -0.452634 Electronic spatial extent (au): = 735.5257 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3594 Y= -1.1356 Z= -0.0000 Tot= 1.7713 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0769 YY= -26.1251 ZZ= -37.2337 XY= -3.0808 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.5983 YY= 8.3535 ZZ= -2.7551 XY= -3.0808 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.4157 YYY= -3.5929 ZZZ= -0.0000 XYY= 2.7984 XXY= 1.1759 XXZ= 0.0000 XZZ= 3.7227 YZZ= -6.3321 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -355.5949 YYYY= -523.9016 ZZZZ= -46.0442 XXXY= 128.9969 XXXZ= -0.0000 YYYX= 116.5159 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -143.0142 XXZZ= -71.6861 YYZZ= -110.5336 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 53.1245 N-N= 2.147644526363D+02 E-N=-1.146451379049D+03 KE= 3.046562200104D+02 Symmetry A' KE= 2.921444405484D+02 Symmetry A" KE= 1.251177946206D+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 0.016548096 0.000000000 0.022048488 2 6 -0.060872330 -0.000000000 0.080449520 3 8 -0.043507372 -0.000000000 0.002959422 4 6 -0.024564890 -0.000000000 -0.039781295 5 6 0.019444578 -0.000000000 -0.006420823 6 1 -0.000150153 -0.000000000 -0.006642555 7 1 -0.001517460 -0.000000000 0.005915604 8 1 -0.002639008 0.000000000 -0.017068722 9 8 0.090507774 -0.000000000 -0.045673340 10 1 0.001261119 0.000000000 0.006825752 11 1 0.002744823 -0.000856944 -0.001306026 12 1 0.002744823 0.000856944 -0.001306026 ------------------------------------------------------------------- Cartesian Forces: Max 0.090507774 RMS 0.026961951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.101218806 RMS 0.024543138 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 --- 0.00237 0.00270 0.00369 0.00369 0.02318 Eigenvalues --- 0.03293 0.03293 0.07243 0.07243 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.25000 0.25000 0.25000 0.28519 Eigenvalues --- 0.32377 0.32377 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.64754 0.74643 RFO step: Lambda=-5.43632810D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.804 Iteration 1 RMS(Cart)= 0.12869967 RMS(Int)= 0.00171786 Iteration 2 RMS(Cart)= 0.00176320 RMS(Int)= 0.00001564 Iteration 3 RMS(Cart)= 0.00000732 RMS(Int)= 0.00001540 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001540 ClnCor: largest displacement from symmetrization is 3.91D-10 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.02626 0.00000 -0.06218 -0.06218 2.84800 R2 2.05980 -0.00346 0.00000 -0.00692 -0.00692 2.05288 R3 2.05980 0.00103 0.00000 0.00206 0.00206 2.06186 R4 2.05980 0.00103 0.00000 0.00206 0.00206 2.06186 R5 2.83459 -0.07636 0.00000 -0.16236 -0.16236 2.67223 R6 2.40940 -0.10122 0.00000 -0.10162 -0.10162 2.30778 R7 2.83459 -0.06400 0.00000 -0.13607 -0.13607 2.69852 R8 2.47365 0.01182 0.00000 0.01354 0.01354 2.48719 R9 2.05980 -0.00625 0.00000 -0.01248 -0.01248 2.04732 R10 2.05980 -0.00664 0.00000 -0.01327 -0.01327 2.04653 R11 2.05980 -0.00427 0.00000 -0.00853 -0.00853 2.05127 A1 1.91063 -0.00896 0.00000 -0.03328 -0.03324 1.87740 A2 1.91063 0.00244 0.00000 0.00897 0.00898 1.91961 A3 1.91063 0.00244 0.00000 0.00897 0.00898 1.91961 A4 1.91063 0.00343 0.00000 0.01319 0.01323 1.92386 A5 1.91063 0.00343 0.00000 0.01319 0.01323 1.92386 A6 1.91063 -0.00276 0.00000 -0.01103 -0.01105 1.89958 A7 2.09440 -0.03319 0.00000 -0.08767 -0.08767 2.00673 A8 2.09440 0.02346 0.00000 0.06197 0.06197 2.15637 A9 2.09440 0.00973 0.00000 0.02570 0.02570 2.12009 A10 2.09440 -0.03189 0.00000 -0.08425 -0.08425 2.01015 A11 2.09440 -0.00761 0.00000 -0.02230 -0.02230 2.07210 A12 2.09440 -0.01278 0.00000 -0.05105 -0.05105 2.04335 A13 2.09440 0.02039 0.00000 0.07334 0.07334 2.16774 A14 2.09440 -0.00320 0.00000 -0.01201 -0.01201 2.08238 A15 2.09440 0.00610 0.00000 0.02287 0.02287 2.11726 A16 2.09440 -0.00289 0.00000 -0.01085 -0.01085 2.08354 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 -1.04720 0.00020 0.00000 0.00126 0.00123 -1.04597 D4 2.09440 0.00020 0.00000 0.00126 0.00123 2.09563 D5 1.04720 -0.00020 0.00000 -0.00126 -0.00123 1.04597 D6 -2.09440 -0.00020 0.00000 -0.00126 -0.00123 -2.09563 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 0.101219 0.000450 NO RMS Force 0.024543 0.000300 NO Maximum Displacement 0.350338 0.001800 NO RMS Displacement 0.128007 0.001200 NO Predicted change in Energy=-2.858357D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049703 -0.000000 0.114006 2 6 0 0.010908 0.000000 1.620601 3 8 0 1.276950 -0.000000 2.250501 4 6 0 1.245080 -0.000000 3.678142 5 6 0 2.384897 -0.000000 4.336250 6 1 0 2.371863 -0.000000 5.419150 7 1 0 3.337129 -0.000000 3.815164 8 1 0 0.269650 0.000000 4.149609 9 8 0 -1.023894 0.000000 2.269119 10 1 0 -0.977191 0.000000 -0.240423 11 1 0 0.572917 0.887375 -0.245560 12 1 0 0.572917 -0.887375 -0.245560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507095 0.000000 3 O 2.463889 1.414085 0.000000 4 C 3.759255 2.399303 1.427997 0.000000 5 C 4.824985 3.607017 2.361757 1.316165 0.000000 6 H 5.791113 4.472480 3.352487 2.073825 1.082979 7 H 4.950327 3.984953 2.586988 2.096532 1.085484 8 H 4.041593 2.542209 2.149713 1.083395 2.123466 9 O 2.407722 1.221225 2.300920 2.670878 3.986589 10 H 1.086338 2.107072 3.359442 4.504846 5.678870 11 H 1.091088 2.141459 2.741061 4.078563 5.006365 12 H 1.091088 2.141459 2.741061 4.078563 5.006365 6 7 8 9 10 6 H 0.000000 7 H 1.872034 0.000000 8 H 2.455817 3.085658 0.000000 9 O 4.631831 4.626962 2.282432 0.000000 10 H 6.576240 5.921244 4.563660 2.509977 0.000000 11 H 6.009374 4.991771 4.494098 3.108191 1.786139 12 H 6.009374 4.991771 4.494098 3.108191 1.786139 11 12 11 H 0.000000 12 H 1.774750 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 2.279640 0.311510 0.000000 2 6 0 0.791309 0.548587 0.000000 3 8 0 0.000000 -0.623363 -0.000000 4 6 0 -1.410979 -0.403560 -0.000000 5 6 0 -2.213609 -1.446669 -0.000000 6 1 0 -3.285339 -1.290986 -0.000000 7 1 0 -1.822607 -2.459286 -0.000000 8 1 0 -1.749736 0.625511 -0.000000 9 8 0 0.284873 1.659853 0.000000 10 1 0 2.766354 1.282716 0.000000 11 1 0 2.567090 -0.254539 0.887375 12 1 0 2.567090 -0.254539 -0.887375 --------------------------------------------------------------------- Rotational constants (GHZ): 9.6771465 2.1493421 1.7783668 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 223.2603829067 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= 1.93D-05 NBF= 140 58 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 140 58 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262100/Gau-1102515.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.749114 0.000000 -0.000000 -0.662441 Ang= -82.97 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Keep R1 ints in memory in symmetry-blocked form, NReq=294155365. 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) = -306.570058362 A.U. after 12 cycles NFock= 12 Conv=0.18D-08 -V/T= 2.0046 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 0.006416429 -0.000000000 0.008648936 2 6 -0.012941303 -0.000000000 0.032057537 3 8 -0.029101281 -0.000000000 0.004709122 4 6 -0.000321062 0.000000000 -0.020190782 5 6 0.006842406 -0.000000000 0.000750701 6 1 0.000874570 -0.000000000 -0.001526873 7 1 -0.001100786 -0.000000000 0.002455861 8 1 0.000298861 0.000000000 -0.006961425 9 8 0.026290881 -0.000000000 -0.017509351 10 1 0.000342983 -0.000000000 -0.000548336 11 1 0.001199151 -0.000766348 -0.000942695 12 1 0.001199151 0.000766348 -0.000942695 ------------------------------------------------------------------- Cartesian Forces: Max 0.032057537 RMS 0.010135574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031575616 RMS 0.008980177 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.04D-02 DEPred=-2.86D-02 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0003D-01 Trust test= 1.06D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00269 0.00369 0.00369 0.02411 Eigenvalues --- 0.03293 0.03293 0.07183 0.07409 0.15749 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16320 Eigenvalues --- 0.21579 0.22386 0.25000 0.26512 0.28886 Eigenvalues --- 0.32351 0.33468 0.34794 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.35022 0.64540 0.73128 RFO step: Lambda=-4.11379970D-03 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.36780. Iteration 1 RMS(Cart)= 0.09119082 RMS(Int)= 0.00256766 Iteration 2 RMS(Cart)= 0.00470670 RMS(Int)= 0.00003488 Iteration 3 RMS(Cart)= 0.00000205 RMS(Int)= 0.00003484 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003484 ClnCor: largest displacement from symmetrization is 2.64D-10 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84800 -0.00598 -0.02287 0.00823 -0.01464 2.83335 R2 2.05288 -0.00015 -0.00255 0.00321 0.00066 2.05354 R3 2.06186 0.00026 0.00076 -0.00010 0.00065 2.06251 R4 2.06186 0.00026 0.00076 -0.00010 0.00065 2.06251 R5 2.67223 -0.02940 -0.05971 -0.03182 -0.09153 2.58070 R6 2.30778 -0.03158 -0.03738 -0.01254 -0.04992 2.25787 R7 2.69852 -0.02561 -0.05004 -0.03073 -0.08077 2.61775 R8 2.48719 0.00657 0.00498 0.00760 0.01258 2.49977 R9 2.04732 -0.00330 -0.00459 -0.00600 -0.01059 2.03673 R10 2.04653 -0.00154 -0.00488 0.00126 -0.00362 2.04291 R11 2.05127 -0.00214 -0.00314 -0.00367 -0.00681 2.04446 A1 1.87740 0.00099 -0.01222 0.03770 0.02537 1.90276 A2 1.91961 0.00081 0.00330 -0.00223 0.00100 1.92061 A3 1.91961 0.00081 0.00330 -0.00223 0.00100 1.92061 A4 1.92386 -0.00030 0.00487 -0.00863 -0.00387 1.91999 A5 1.92386 -0.00030 0.00487 -0.00863 -0.00387 1.91999 A6 1.89958 -0.00194 -0.00407 -0.01559 -0.01969 1.87989 A7 2.00673 -0.01906 -0.03224 -0.04828 -0.08052 1.92620 A8 2.15637 0.00852 0.02279 0.00748 0.03028 2.18664 A9 2.12009 0.01054 0.00945 0.04080 0.05025 2.17034 A10 2.01015 0.00672 -0.03099 0.08828 0.05730 2.06745 A11 2.07210 0.00217 -0.00820 0.02783 0.01963 2.09172 A12 2.04335 -0.00737 -0.01877 -0.01865 -0.03742 2.00593 A13 2.16774 0.00520 0.02698 -0.00918 0.01780 2.18553 A14 2.08238 0.00006 -0.00442 0.00966 0.00525 2.08763 A15 2.11726 0.00164 0.00841 -0.00384 0.00457 2.12183 A16 2.08354 -0.00170 -0.00399 -0.00582 -0.00981 2.07373 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 -1.04597 0.00070 0.00045 0.01103 0.01151 -1.03445 D4 2.09563 0.00070 0.00045 0.01103 0.01151 2.10714 D5 1.04597 -0.00070 -0.00045 -0.01103 -0.01151 1.03445 D6 -2.09563 -0.00070 -0.00045 -0.01103 -0.01151 -2.10714 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 0.031576 0.000450 NO RMS Force 0.008980 0.000300 NO Maximum Displacement 0.217398 0.001800 NO RMS Displacement 0.092960 0.001200 NO Predicted change in Energy=-5.830764D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.088619 0.000000 0.175206 2 6 0 -0.063555 0.000000 1.666809 3 8 0 1.161908 -0.000000 2.269502 4 6 0 1.216719 -0.000000 3.653671 5 6 0 2.389231 -0.000000 4.266108 6 1 0 2.427579 -0.000000 5.346491 7 1 0 3.318048 -0.000000 3.711346 8 1 0 0.258105 0.000000 4.146305 9 8 0 -1.103872 0.000000 2.254442 10 1 0 -0.897490 0.000000 -0.281389 11 1 0 0.647818 0.881360 -0.143745 12 1 0 0.647818 -0.881360 -0.143745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499346 0.000000 3 O 2.353301 1.365649 0.000000 4 C 3.656820 2.363624 1.385254 0.000000 5 C 4.693431 3.573865 2.343663 1.322824 0.000000 6 H 5.675643 4.443625 3.327128 2.081302 1.081063 7 H 4.788893 3.951628 2.593811 2.102120 1.081879 8 H 3.974715 2.500273 2.083087 1.077789 2.134491 9 O 2.396927 1.194811 2.265830 2.709794 4.030951 10 H 1.086687 2.119180 3.278439 4.467055 5.610906 11 H 1.091435 2.135639 2.620085 3.939647 4.822460 12 H 1.091435 2.135639 2.620085 3.939647 4.822460 6 7 8 9 10 6 H 0.000000 7 H 1.861890 0.000000 8 H 2.479327 3.090703 0.000000 9 O 4.693816 4.655744 2.331122 0.000000 10 H 6.536751 5.806263 4.576011 2.544216 0.000000 11 H 5.838410 4.771651 4.396954 3.097825 1.784298 12 H 5.838410 4.771651 4.396954 3.097825 1.784298 11 12 11 H 0.000000 12 H 1.762720 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 2.208066 0.270956 -0.000000 2 6 0 0.745546 0.601219 -0.000000 3 8 0 0.000000 -0.542965 0.000000 4 6 0 -1.380730 -0.431095 0.000000 5 6 0 -2.129589 -1.521541 0.000000 6 1 0 -3.206754 -1.429821 0.000000 7 1 0 -1.690426 -2.510277 0.000000 8 1 0 -1.754635 0.579759 -0.000000 9 8 0 0.287146 1.704597 -0.000000 10 1 0 2.779819 1.195071 -0.000000 11 1 0 2.457529 -0.322510 0.881360 12 1 0 2.457529 -0.322510 -0.881360 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4932343 2.2291363 1.8256634 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 226.3561576443 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= 1.98D-05 NBF= 140 58 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 140 58 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262100/Gau-1102515.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999971 -0.000000 -0.000000 -0.007569 Ang= -0.87 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Keep R1 ints in memory in symmetry-blocked form, NReq=294155365. 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) = -306.574769115 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0037 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 0.000211035 -0.000000000 -0.001866347 2 6 0.004896661 -0.000000000 -0.006942157 3 8 0.001987664 -0.000000000 0.002749852 4 6 0.002436249 0.000000000 -0.001303869 5 6 -0.000782112 0.000000000 -0.000114774 6 1 0.000026660 -0.000000000 -0.000407668 7 1 0.000409449 -0.000000000 0.000230006 8 1 -0.002258585 -0.000000000 0.000425446 9 8 -0.007833242 -0.000000000 0.008030472 10 1 0.000070675 -0.000000000 -0.000432248 11 1 0.000417773 -0.000143683 -0.000184357 12 1 0.000417773 0.000143683 -0.000184357 ------------------------------------------------------------------- Cartesian Forces: Max 0.008030472 RMS 0.002514620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010770015 RMS 0.002029285 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -4.71D-03 DEPred=-5.83D-03 R= 8.08D-01 TightC=F SS= 1.41D+00 RLast= 1.87D-01 DXNew= 8.4853D-01 5.6116D-01 Trust test= 8.08D-01 RLast= 1.87D-01 DXMaxT set to 5.61D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00269 0.00369 0.00369 0.02449 Eigenvalues --- 0.03293 0.03293 0.07170 0.07198 0.15808 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16425 Eigenvalues --- 0.21729 0.23668 0.25553 0.27181 0.28679 Eigenvalues --- 0.32244 0.34599 0.34805 0.34813 0.34813 Eigenvalues --- 0.34813 0.34886 0.37029 0.64631 0.81606 RFO step: Lambda=-2.77132891D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.06964. Iteration 1 RMS(Cart)= 0.01075398 RMS(Int)= 0.00006668 Iteration 2 RMS(Cart)= 0.00009512 RMS(Int)= 0.00000090 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000090 ClnCor: largest displacement from symmetrization is 6.14D-10 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83335 0.00277 0.00102 0.00716 0.00818 2.84153 R2 2.05354 0.00012 -0.00005 0.00029 0.00025 2.05379 R3 2.06251 0.00015 -0.00005 0.00047 0.00043 2.06294 R4 2.06251 0.00015 -0.00005 0.00047 0.00043 2.06294 R5 2.58070 0.00233 0.00637 -0.00184 0.00453 2.58523 R6 2.25787 0.01077 0.00348 0.00947 0.01295 2.27081 R7 2.61775 -0.00118 0.00562 -0.01084 -0.00521 2.61254 R8 2.49977 -0.00044 -0.00088 0.00032 -0.00056 2.49922 R9 2.03673 0.00220 0.00074 0.00498 0.00572 2.04245 R10 2.04291 -0.00041 0.00025 -0.00149 -0.00123 2.04168 R11 2.04446 0.00023 0.00047 0.00004 0.00051 2.04497 A1 1.90276 0.00070 -0.00177 0.00685 0.00508 1.90785 A2 1.92061 0.00005 -0.00007 -0.00013 -0.00020 1.92041 A3 1.92061 0.00005 -0.00007 -0.00013 -0.00020 1.92041 A4 1.91999 -0.00016 0.00027 0.00039 0.00067 1.92066 A5 1.91999 -0.00016 0.00027 0.00039 0.00067 1.92066 A6 1.87989 -0.00049 0.00137 -0.00755 -0.00618 1.87370 A7 1.92620 0.00012 0.00561 -0.00692 -0.00131 1.92489 A8 2.18664 0.00348 -0.00211 0.01613 0.01403 2.20067 A9 2.17034 -0.00361 -0.00350 -0.00921 -0.01271 2.15763 A10 2.06745 -0.00215 -0.00399 -0.00478 -0.00877 2.05868 A11 2.09172 0.00078 -0.00137 0.00446 0.00309 2.09482 A12 2.00593 -0.00105 0.00261 -0.00972 -0.00711 1.99881 A13 2.18553 0.00028 -0.00124 0.00526 0.00402 2.18956 A14 2.08763 -0.00022 -0.00037 -0.00111 -0.00148 2.08615 A15 2.12183 0.00053 -0.00032 0.00393 0.00361 2.12544 A16 2.07373 -0.00031 0.00068 -0.00282 -0.00214 2.07160 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 -1.03445 0.00027 -0.00080 0.00472 0.00391 -1.03054 D4 2.10714 0.00027 -0.00080 0.00472 0.00391 2.11105 D5 1.03445 -0.00027 0.00080 -0.00472 -0.00391 1.03054 D6 -2.10714 -0.00027 0.00080 -0.00472 -0.00391 -2.11105 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 0.010770 0.000450 NO RMS Force 0.002029 0.000300 NO Maximum Displacement 0.046651 0.001800 NO RMS Displacement 0.010808 0.001200 NO Predicted change in Energy=-1.659617D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.084943 0.000000 0.172576 2 6 0 -0.061329 0.000000 1.669118 3 8 0 1.169619 -0.000000 2.266043 4 6 0 1.219875 -0.000000 3.647626 5 6 0 2.388239 -0.000000 4.267311 6 1 0 2.418155 -0.000000 5.347307 7 1 0 3.322750 -0.000000 3.721656 8 1 0 0.253516 0.000000 4.131686 9 8 0 -1.096645 0.000000 2.279129 10 1 0 -0.900897 0.000000 -0.284910 11 1 0 0.646351 0.879548 -0.148271 12 1 0 0.646351 -0.879548 -0.148271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503673 0.000000 3 O 2.357780 1.368047 0.000000 4 C 3.655687 2.357113 1.382497 0.000000 5 C 4.698088 3.570853 2.343098 1.322529 0.000000 6 H 5.676418 4.435867 3.324610 2.079613 1.080410 7 H 4.804098 3.957891 2.598996 2.104177 1.082150 8 H 3.962698 2.482614 2.078430 1.080816 2.139027 9 O 2.415309 1.201662 2.266301 2.690548 4.012142 10 H 1.086818 2.126757 3.285482 4.467943 5.616149 11 H 1.091662 2.139466 2.622275 3.938447 4.827540 12 H 1.091662 2.139466 2.622275 3.938447 4.827540 6 7 8 9 10 6 H 0.000000 7 H 1.860385 0.000000 8 H 2.482619 3.096501 0.000000 9 O 4.665569 4.648863 2.292357 0.000000 10 H 6.537428 5.821663 4.564974 2.571500 0.000000 11 H 5.840742 4.786757 4.387021 3.115109 1.785007 12 H 5.840742 4.786757 4.387021 3.115109 1.785007 11 12 11 H 0.000000 12 H 1.759096 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 2.216680 0.254354 -0.000000 2 6 0 0.751840 0.593880 -0.000000 3 8 0 0.000000 -0.549050 0.000000 4 6 0 -1.376397 -0.419325 0.000000 5 6 0 -2.142670 -1.497244 0.000000 6 1 0 -3.217395 -1.386547 0.000000 7 1 0 -1.723095 -2.494743 0.000000 8 1 0 -1.730761 0.601748 0.000000 9 8 0 0.281555 1.699694 -0.000000 10 1 0 2.798408 1.172376 -0.000000 11 1 0 2.461843 -0.343991 0.879548 12 1 0 2.461843 -0.343991 -0.879548 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4186353 2.2361713 1.8275036 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 226.2110302290 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= 1.96D-05 NBF= 140 58 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 140 58 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262100/Gau-1102515.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999993 0.000000 0.000000 0.003852 Ang= 0.44 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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. Keep R1 ints in memory in symmetry-blocked form, NReq=294155365. 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) = -306.574911033 A.U. after 10 cycles NFock= 10 Conv=0.36D-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 -0.000486293 -0.000000000 0.000515715 2 6 -0.001351836 0.000000000 -0.000926965 3 8 0.000466087 0.000000000 -0.000286079 4 6 0.000537430 0.000000000 0.000823746 5 6 -0.000250474 0.000000000 -0.000060211 6 1 0.000041497 -0.000000000 0.000083156 7 1 0.000099210 0.000000000 0.000082215 8 1 0.000149175 -0.000000000 0.000223791 9 8 0.000743688 0.000000000 -0.000855180 10 1 0.000037682 -0.000000000 -0.000096935 11 1 0.000006916 0.000078613 0.000248374 12 1 0.000006916 -0.000078613 0.000248374 ------------------------------------------------------------------- Cartesian Forces: Max 0.001351836 RMS 0.000409967 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001420190 RMS 0.000448068 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 Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.42D-04 DEPred=-1.66D-04 R= 8.55D-01 TightC=F SS= 1.41D+00 RLast= 3.13D-02 DXNew= 9.4375D-01 9.3766D-02 Trust test= 8.55D-01 RLast= 3.13D-02 DXMaxT set to 5.61D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00268 0.00369 0.00369 0.02456 Eigenvalues --- 0.03293 0.03293 0.07025 0.07151 0.15451 Eigenvalues --- 0.15997 0.16000 0.16000 0.16049 0.16502 Eigenvalues --- 0.21288 0.23197 0.25540 0.27295 0.30680 Eigenvalues --- 0.32733 0.34751 0.34807 0.34812 0.34813 Eigenvalues --- 0.34813 0.35058 0.40257 0.64622 0.84707 RFO step: Lambda=-1.48599478D-05 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.12203. Iteration 1 RMS(Cart)= 0.00344930 RMS(Int)= 0.00000471 Iteration 2 RMS(Cart)= 0.00000517 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000079 ClnCor: largest displacement from symmetrization is 1.62D-11 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84153 -0.00095 -0.00100 -0.00186 -0.00286 2.83867 R2 2.05379 0.00001 -0.00003 0.00001 -0.00002 2.05377 R3 2.06294 -0.00001 -0.00005 0.00006 0.00001 2.06295 R4 2.06294 -0.00001 -0.00005 0.00006 0.00001 2.06295 R5 2.58523 0.00132 -0.00055 0.00389 0.00334 2.58857 R6 2.27081 -0.00107 -0.00158 0.00060 -0.00098 2.26984 R7 2.61254 0.00117 0.00064 0.00204 0.00268 2.61522 R8 2.49922 -0.00005 0.00007 -0.00016 -0.00009 2.49912 R9 2.04245 -0.00003 -0.00070 0.00083 0.00013 2.04257 R10 2.04168 0.00008 0.00015 -0.00004 0.00011 2.04179 R11 2.04497 0.00004 -0.00006 0.00019 0.00013 2.04509 A1 1.90785 0.00030 -0.00062 0.00218 0.00156 1.90940 A2 1.92041 -0.00036 0.00002 -0.00205 -0.00202 1.91839 A3 1.92041 -0.00036 0.00002 -0.00205 -0.00202 1.91839 A4 1.92066 0.00008 -0.00008 0.00091 0.00083 1.92149 A5 1.92066 0.00008 -0.00008 0.00091 0.00083 1.92149 A6 1.87370 0.00026 0.00075 0.00005 0.00080 1.87450 A7 1.92489 -0.00012 0.00016 -0.00056 -0.00040 1.92448 A8 2.20067 -0.00035 -0.00171 0.00119 -0.00052 2.20015 A9 2.15763 0.00047 0.00155 -0.00063 0.00093 2.15856 A10 2.05868 0.00142 0.00107 0.00251 0.00358 2.06226 A11 2.09482 0.00017 -0.00038 0.00084 0.00047 2.09528 A12 1.99881 0.00019 0.00087 -0.00006 0.00081 1.99962 A13 2.18956 -0.00036 -0.00049 -0.00078 -0.00127 2.18828 A14 2.08615 -0.00003 0.00018 -0.00052 -0.00034 2.08581 A15 2.12544 0.00014 -0.00044 0.00144 0.00100 2.12644 A16 2.07160 -0.00011 0.00026 -0.00092 -0.00066 2.07093 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 -1.03054 0.00006 -0.00048 0.00122 0.00074 -1.02980 D4 2.11105 0.00006 -0.00048 0.00122 0.00074 2.11179 D5 1.03054 -0.00006 0.00048 -0.00122 -0.00074 1.02980 D6 -2.11105 -0.00006 0.00048 -0.00122 -0.00074 -2.11179 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 0.001420 0.000450 NO RMS Force 0.000448 0.000300 NO Maximum Displacement 0.009321 0.001800 NO RMS Displacement 0.003449 0.001200 NO Predicted change in Energy=-1.021000D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.084421 0.000000 0.172188 2 6 0 -0.064532 0.000000 1.666946 3 8 0 1.167114 -0.000000 2.266475 4 6 0 1.220318 -0.000000 3.649367 5 6 0 2.389646 -0.000000 4.267125 6 1 0 2.420957 -0.000000 5.347139 7 1 0 3.323870 -0.000000 3.720849 8 1 0 0.255307 0.000000 4.136259 9 8 0 -1.100871 0.000000 2.274196 10 1 0 -0.899826 0.000000 -0.288689 11 1 0 0.647262 0.879809 -0.145428 12 1 0 0.647262 -0.879809 -0.145428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502162 0.000000 3 O 2.357597 1.369813 0.000000 4 C 3.658010 2.362378 1.383915 0.000000 5 C 4.699210 3.575460 2.344607 1.322479 0.000000 6 H 5.677985 4.440886 3.326050 2.079414 1.080468 7 H 4.804896 3.962295 2.601307 2.104766 1.082217 8 H 3.967752 2.489940 2.080260 1.080884 2.138347 9 O 2.413163 1.201146 2.267999 2.697965 4.019387 10 H 1.086807 2.126553 3.286504 4.472505 5.619258 11 H 1.091666 2.136684 2.619463 3.937376 4.824997 12 H 1.091666 2.136684 2.619463 3.937376 4.824997 6 7 8 9 10 6 H 0.000000 7 H 1.860128 0.000000 8 H 2.481183 3.096554 0.000000 9 O 4.673997 4.655227 2.303583 0.000000 10 H 6.541418 5.823744 4.573237 2.570759 0.000000 11 H 5.838523 4.783972 4.388683 3.112012 1.785516 12 H 5.838523 4.783972 4.388683 3.112012 1.785516 11 12 11 H 0.000000 12 H 1.759618 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 2.215695 0.257955 -0.000000 2 6 0 0.752319 0.597103 -0.000000 3 8 0 -0.000000 -0.547626 0.000000 4 6 0 -1.378319 -0.423296 0.000000 5 6 0 -2.140737 -1.503884 0.000000 6 1 0 -3.215868 -1.396628 0.000000 7 1 0 -1.718597 -2.500374 0.000000 8 1 0 -1.737620 0.596122 -0.000000 9 8 0 0.282785 1.702674 -0.000000 10 1 0 2.798822 1.175077 -0.000000 11 1 0 2.458617 -0.340927 0.879809 12 1 0 2.458617 -0.340927 -0.879809 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4199294 2.2317713 1.8246246 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 226.1034668373 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= 1.96D-05 NBF= 140 58 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 140 58 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262100/Gau-1102515.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000843 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') Keep R1 ints in memory in symmetry-blocked form, NReq=294155365. 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) = -306.574920945 A.U. after 9 cycles NFock= 9 Conv=0.26D-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 -0.000019695 0.000000000 0.000087823 2 6 -0.000476105 0.000000000 0.000134982 3 8 0.000056162 0.000000000 0.000090376 4 6 -0.000020805 0.000000000 -0.000262534 5 6 -0.000139059 -0.000000000 -0.000104372 6 1 0.000010203 0.000000000 0.000059062 7 1 0.000011911 0.000000000 0.000038971 8 1 0.000047759 0.000000000 0.000059052 9 8 0.000462340 0.000000000 -0.000116368 10 1 0.000048466 0.000000000 -0.000026264 11 1 0.000009411 0.000010301 0.000019636 12 1 0.000009411 -0.000010301 0.000019636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476105 RMS 0.000129789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000457629 RMS 0.000103775 Search for a local minimum. Step number 5 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 5 DE= -9.91D-06 DEPred=-1.02D-05 R= 9.71D-01 TightC=F SS= 1.41D+00 RLast= 7.77D-03 DXNew= 9.4375D-01 2.3319D-02 Trust test= 9.71D-01 RLast= 7.77D-03 DXMaxT set to 5.61D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00268 0.00369 0.00369 0.02454 Eigenvalues --- 0.03293 0.03293 0.06873 0.07148 0.14604 Eigenvalues --- 0.15806 0.16000 0.16001 0.16045 0.16286 Eigenvalues --- 0.20779 0.23066 0.25531 0.26511 0.30494 Eigenvalues --- 0.32779 0.34770 0.34807 0.34812 0.34813 Eigenvalues --- 0.34853 0.35100 0.47162 0.64748 0.84422 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.08687625D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.07459 -0.07459 Iteration 1 RMS(Cart)= 0.00065937 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000011 ClnCor: largest displacement from symmetrization is 8.68D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83867 -0.00010 -0.00021 -0.00018 -0.00039 2.83828 R2 2.05377 -0.00003 -0.00000 -0.00008 -0.00008 2.05369 R3 2.06295 0.00001 0.00000 0.00002 0.00002 2.06297 R4 2.06295 0.00001 0.00000 0.00002 0.00002 2.06297 R5 2.58857 -0.00008 0.00025 -0.00020 0.00005 2.58862 R6 2.26984 -0.00046 -0.00007 -0.00049 -0.00056 2.26928 R7 2.61522 -0.00021 0.00020 -0.00070 -0.00050 2.61472 R8 2.49912 -0.00011 -0.00001 -0.00015 -0.00016 2.49897 R9 2.04257 -0.00002 0.00001 -0.00000 0.00001 2.04258 R10 2.04179 0.00006 0.00001 0.00017 0.00017 2.04196 R11 2.04509 -0.00001 0.00001 -0.00003 -0.00002 2.04508 A1 1.90940 0.00008 0.00012 0.00076 0.00088 1.91028 A2 1.91839 -0.00004 -0.00015 -0.00031 -0.00046 1.91793 A3 1.91839 -0.00004 -0.00015 -0.00031 -0.00046 1.91793 A4 1.92149 -0.00001 0.00006 -0.00002 0.00004 1.92153 A5 1.92149 -0.00001 0.00006 -0.00002 0.00004 1.92153 A6 1.87450 0.00002 0.00006 -0.00013 -0.00007 1.87443 A7 1.92448 -0.00010 -0.00003 -0.00047 -0.00050 1.92398 A8 2.20015 0.00020 -0.00004 0.00089 0.00085 2.20100 A9 2.15856 -0.00010 0.00007 -0.00042 -0.00035 2.15820 A10 2.06226 -0.00024 0.00027 -0.00073 -0.00046 2.06180 A11 2.09528 0.00007 0.00003 0.00044 0.00048 2.09576 A12 1.99962 0.00004 0.00006 0.00025 0.00031 1.99993 A13 2.18828 -0.00011 -0.00009 -0.00070 -0.00079 2.18749 A14 2.08581 -0.00001 -0.00003 -0.00006 -0.00009 2.08572 A15 2.12644 0.00005 0.00007 0.00028 0.00036 2.12680 A16 2.07093 -0.00003 -0.00005 -0.00022 -0.00027 2.07066 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 -1.02980 0.00001 0.00005 0.00026 0.00032 -1.02948 D4 2.11179 0.00001 0.00005 0.00026 0.00032 2.11211 D5 1.02980 -0.00001 -0.00005 -0.00026 -0.00032 1.02948 D6 -2.11179 -0.00001 -0.00005 -0.00026 -0.00032 -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 0.000458 0.000450 NO RMS Force 0.000104 0.000300 YES Maximum Displacement 0.001559 0.001800 YES RMS Displacement 0.000659 0.001200 YES Predicted change in Energy=-5.434273D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.084132 0.000000 0.172456 2 6 0 -0.064783 0.000000 1.667009 3 8 0 1.167191 -0.000000 2.265919 4 6 0 1.220455 -0.000000 3.648543 5 6 0 2.389446 -0.000000 4.266761 6 1 0 2.420205 -0.000000 5.346883 7 1 0 3.324091 -0.000000 3.721222 8 1 0 0.255618 0.000000 4.135788 9 8 0 -1.100341 0.000000 2.275006 10 1 0 -0.899677 0.000000 -0.289256 11 1 0 0.647295 0.879797 -0.144665 12 1 0 0.647295 -0.879797 -0.144665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501954 0.000000 3 O 2.357033 1.369837 0.000000 4 C 3.657104 2.361845 1.383649 0.000000 5 C 4.698703 3.575185 2.344627 1.322397 0.000000 6 H 5.677317 4.440342 3.326016 2.079365 1.080560 7 H 4.805317 3.962860 2.601946 2.104891 1.082208 8 H 3.967041 2.489484 2.080235 1.080888 2.137843 9 O 2.413234 1.200850 2.267551 2.696794 4.018172 10 H 1.086766 2.126975 3.286467 4.472272 5.619219 11 H 1.091678 2.136179 2.618253 3.935858 4.823879 12 H 1.091678 2.136179 2.618253 3.935858 4.823879 6 7 8 9 10 6 H 0.000000 7 H 1.860049 0.000000 8 H 2.480360 3.096351 0.000000 9 O 4.672331 4.654798 2.302420 0.000000 10 H 6.541229 5.824445 4.573372 2.572102 0.000000 11 H 5.837324 4.783760 4.387452 3.111766 1.785518 12 H 5.837324 4.783760 4.387452 3.111766 1.785518 11 12 11 H 0.000000 12 H 1.759594 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 2.215646 0.256323 -0.000000 2 6 0 0.752774 0.596719 -0.000000 3 8 0 -0.000000 -0.547740 -0.000000 4 6 0 -1.377949 -0.422268 0.000000 5 6 0 -2.141748 -1.501780 0.000000 6 1 0 -3.216818 -1.393000 0.000000 7 1 0 -1.721287 -2.498969 -0.000000 8 1 0 -1.736710 0.597344 0.000000 9 8 0 0.283389 1.702033 0.000000 10 1 0 2.800366 1.172381 -0.000000 11 1 0 2.457499 -0.343031 0.879797 12 1 0 2.457499 -0.343031 -0.879797 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4210069 2.2326318 1.8252396 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 226.1334775668 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= 1.96D-05 NBF= 140 58 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 140 58 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262100/Gau-1102515.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000383 Ang= 0.04 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') Keep R1 ints in memory in symmetry-blocked form, NReq=294155365. 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) = -306.574921572 A.U. after 7 cycles NFock= 7 Conv=0.96D-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 0.000032406 0.000000000 -0.000004275 2 6 -0.000153580 0.000000000 0.000018936 3 8 0.000123081 -0.000000000 0.000061911 4 6 -0.000066584 0.000000000 -0.000094114 5 6 0.000000884 -0.000000000 -0.000002784 6 1 0.000000704 -0.000000000 -0.000000597 7 1 0.000010780 -0.000000000 0.000016075 8 1 0.000030417 0.000000000 0.000017383 9 8 0.000011542 0.000000000 0.000001278 10 1 0.000009863 0.000000000 0.000003811 11 1 0.000000243 0.000000898 -0.000008812 12 1 0.000000243 -0.000000898 -0.000008812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153580 RMS 0.000040587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089068 RMS 0.000024099 Search for a local minimum. Step number 6 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 5 6 DE= -6.27D-07 DEPred=-5.43D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 2.21D-03 DXMaxT set to 5.61D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00237 0.00268 0.00369 0.00369 0.02454 Eigenvalues --- 0.03293 0.03293 0.06892 0.07143 0.12552 Eigenvalues --- 0.15702 0.16000 0.16002 0.16095 0.16443 Eigenvalues --- 0.20002 0.23172 0.25361 0.26442 0.30442 Eigenvalues --- 0.32644 0.34778 0.34807 0.34812 0.34813 Eigenvalues --- 0.35043 0.35094 0.46885 0.65319 0.87433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-1.19441282D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.25987 -0.25575 -0.00411 Iteration 1 RMS(Cart)= 0.00020387 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 1.93D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83828 0.00002 -0.00011 0.00012 0.00001 2.83829 R2 2.05369 -0.00001 -0.00002 -0.00002 -0.00004 2.05365 R3 2.06297 0.00000 0.00001 0.00001 0.00001 2.06299 R4 2.06297 0.00000 0.00001 0.00001 0.00001 2.06299 R5 2.58862 0.00009 0.00003 0.00035 0.00037 2.58899 R6 2.26928 -0.00001 -0.00015 0.00007 -0.00008 2.26920 R7 2.61472 -0.00007 -0.00012 -0.00014 -0.00026 2.61446 R8 2.49897 0.00002 -0.00004 0.00006 0.00002 2.49899 R9 2.04258 -0.00002 0.00000 -0.00006 -0.00005 2.04253 R10 2.04196 -0.00000 0.00005 -0.00003 0.00001 2.04198 R11 2.04508 0.00000 -0.00000 0.00001 0.00000 2.04508 A1 1.91028 -0.00000 0.00023 -0.00014 0.00009 1.91037 A2 1.91793 0.00001 -0.00013 0.00013 -0.00000 1.91793 A3 1.91793 0.00001 -0.00013 0.00013 -0.00000 1.91793 A4 1.92153 -0.00000 0.00001 -0.00004 -0.00003 1.92150 A5 1.92153 -0.00000 0.00001 -0.00004 -0.00003 1.92150 A6 1.87443 -0.00001 -0.00001 -0.00002 -0.00004 1.87439 A7 1.92398 -0.00006 -0.00013 -0.00021 -0.00035 1.92364 A8 2.20100 0.00004 0.00022 0.00005 0.00027 2.20127 A9 2.15820 0.00002 -0.00009 0.00016 0.00007 2.15827 A10 2.06180 -0.00004 -0.00010 -0.00005 -0.00016 2.06164 A11 2.09576 0.00001 0.00013 0.00001 0.00013 2.09589 A12 1.99993 0.00002 0.00009 0.00012 0.00021 2.00014 A13 2.18749 -0.00004 -0.00021 -0.00013 -0.00034 2.18715 A14 2.08572 -0.00001 -0.00002 -0.00007 -0.00010 2.08563 A15 2.12680 0.00003 0.00010 0.00015 0.00024 2.12704 A16 2.07066 -0.00001 -0.00007 -0.00007 -0.00014 2.07052 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 -1.02948 -0.00000 0.00009 -0.00006 0.00002 -1.02946 D4 2.11211 -0.00000 0.00009 -0.00006 0.00002 2.11213 D5 1.02948 0.00000 -0.00009 0.00006 -0.00002 1.02946 D6 -2.11211 0.00000 -0.00009 0.00006 -0.00002 -2.11213 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 0.000089 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000508 0.001800 YES RMS Displacement 0.000204 0.001200 YES Predicted change in Energy=-5.972053D-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) 1.0868 -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) 1.3698 -DE/DX = 0.0001 ! ! R6 R(2,9) 1.2009 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3836 -DE/DX = -0.0001 ! ! R8 R(4,5) 1.3224 -DE/DX = 0.0 ! ! 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) 109.451 -DE/DX = 0.0 ! ! A2 A(2,1,11) 109.8894 -DE/DX = 0.0 ! ! A3 A(2,1,12) 109.8894 -DE/DX = 0.0 ! ! A4 A(10,1,11) 110.0954 -DE/DX = 0.0 ! ! A5 A(10,1,12) 110.0954 -DE/DX = 0.0 ! ! A6 A(11,1,12) 107.397 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.2361 -DE/DX = -0.0001 ! ! A8 A(1,2,9) 126.1082 -DE/DX = 0.0 ! ! A9 A(3,2,9) 123.6558 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.1323 -DE/DX = 0.0 ! ! A11 A(3,4,5) 120.0782 -DE/DX = 0.0 ! ! A12 A(3,4,8) 114.5878 -DE/DX = 0.0 ! ! A13 A(5,4,8) 125.334 -DE/DX = 0.0 ! ! A14 A(4,5,6) 119.5032 -DE/DX = 0.0 ! ! A15 A(4,5,7) 121.8565 -DE/DX = 0.0 ! ! A16 A(6,5,7) 118.6403 -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) -58.9851 -DE/DX = 0.0 ! ! D4 D(11,1,2,9) 121.0149 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) 58.9851 -DE/DX = 0.0 ! ! D6 D(12,1,2,9) -121.0149 -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 0.084132 0.000000 0.172456 2 6 0 -0.064783 -0.000000 1.667009 3 8 0 1.167191 0.000000 2.265919 4 6 0 1.220455 -0.000000 3.648543 5 6 0 2.389446 0.000000 4.266761 6 1 0 2.420205 -0.000000 5.346883 7 1 0 3.324091 0.000000 3.721222 8 1 0 0.255618 -0.000000 4.135788 9 8 0 -1.100341 -0.000000 2.275006 10 1 0 -0.899677 0.000000 -0.289256 11 1 0 0.647295 0.879797 -0.144665 12 1 0 0.647295 -0.879797 -0.144665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501954 0.000000 3 O 2.357033 1.369837 0.000000 4 C 3.657104 2.361845 1.383649 0.000000 5 C 4.698703 3.575185 2.344627 1.322397 0.000000 6 H 5.677317 4.440342 3.326016 2.079365 1.080560 7 H 4.805317 3.962860 2.601946 2.104891 1.082208 8 H 3.967041 2.489484 2.080235 1.080888 2.137843 9 O 2.413234 1.200850 2.267551 2.696794 4.018172 10 H 1.086766 2.126975 3.286467 4.472272 5.619219 11 H 1.091678 2.136179 2.618253 3.935858 4.823879 12 H 1.091678 2.136179 2.618253 3.935858 4.823879 6 7 8 9 10 6 H 0.000000 7 H 1.860049 0.000000 8 H 2.480360 3.096351 0.000000 9 O 4.672331 4.654798 2.302420 0.000000 10 H 6.541229 5.824445 4.573372 2.572102 0.000000 11 H 5.837324 4.783760 4.387452 3.111766 1.785518 12 H 5.837324 4.783760 4.387452 3.111766 1.785518 11 12 11 H 0.000000 12 H 1.759594 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 2.215646 0.256323 0.000000 2 6 0 0.752774 0.596719 0.000000 3 8 0 0.000000 -0.547740 0.000000 4 6 0 -1.377949 -0.422268 0.000000 5 6 0 -2.141748 -1.501780 0.000000 6 1 0 -3.216818 -1.393000 0.000000 7 1 0 -1.721287 -2.498969 0.000000 8 1 0 -1.736710 0.597344 0.000000 9 8 0 0.283389 1.702033 0.000000 10 1 0 2.800366 1.172381 0.000000 11 1 0 2.457499 -0.343031 0.879797 12 1 0 2.457499 -0.343031 -0.879797 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4210069 2.2326318 1.8252396 ********************************************************************** 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 -- -19.19093 -19.12777 -10.31849 -10.23828 -10.19141 Alpha occ. eigenvalues -- -10.17315 -1.12892 -1.04505 -0.80317 -0.75366 Alpha occ. eigenvalues -- -0.64164 -0.57354 -0.51404 -0.49192 -0.49148 Alpha occ. eigenvalues -- -0.44813 -0.42857 -0.41932 -0.41863 -0.37323 Alpha occ. eigenvalues -- -0.36584 -0.29802 -0.26432 Alpha virt. eigenvalues -- -0.02898 0.00202 0.01373 0.02222 0.03418 Alpha virt. eigenvalues -- 0.04443 0.04536 0.05195 0.07127 0.07132 Alpha virt. eigenvalues -- 0.08413 0.09997 0.10958 0.11588 0.12983 Alpha virt. eigenvalues -- 0.13079 0.14279 0.15581 0.16746 0.17970 Alpha virt. eigenvalues -- 0.19786 0.20053 0.21449 0.22267 0.22749 Alpha virt. eigenvalues -- 0.22848 0.24992 0.26685 0.27854 0.29897 Alpha virt. eigenvalues -- 0.30016 0.30521 0.32440 0.34030 0.37960 Alpha virt. eigenvalues -- 0.40119 0.40496 0.44267 0.45242 0.46871 Alpha virt. eigenvalues -- 0.48790 0.50032 0.50333 0.53191 0.55277 Alpha virt. eigenvalues -- 0.57352 0.59909 0.61002 0.61416 0.64107 Alpha virt. eigenvalues -- 0.65107 0.66264 0.66829 0.67846 0.70441 Alpha virt. eigenvalues -- 0.73052 0.74377 0.76963 0.79845 0.81098 Alpha virt. eigenvalues -- 0.84066 0.84863 0.87158 0.87294 0.93774 Alpha virt. eigenvalues -- 0.97473 0.99058 0.99999 1.06188 1.06867 Alpha virt. eigenvalues -- 1.07385 1.10667 1.13763 1.16958 1.17173 Alpha virt. eigenvalues -- 1.18720 1.20198 1.21644 1.26241 1.32320 Alpha virt. eigenvalues -- 1.33373 1.38784 1.43123 1.45272 1.48305 Alpha virt. eigenvalues -- 1.52982 1.60464 1.62276 1.64988 1.67169 Alpha virt. eigenvalues -- 1.70314 1.70802 1.72383 1.79009 1.84258 Alpha virt. eigenvalues -- 1.90857 1.94188 1.99117 2.01086 2.01487 Alpha virt. eigenvalues -- 2.11215 2.12323 2.20183 2.22033 2.22784 Alpha virt. eigenvalues -- 2.31045 2.32264 2.35692 2.35696 2.37611 Alpha virt. eigenvalues -- 2.45603 2.53750 2.55523 2.58215 2.61395 Alpha virt. eigenvalues -- 2.65047 2.70444 2.71912 2.75145 2.78885 Alpha virt. eigenvalues -- 2.82852 2.84241 2.87620 3.03311 3.04234 Alpha virt. eigenvalues -- 3.08314 3.18180 3.19200 3.23392 3.24708 Alpha virt. eigenvalues -- 3.29275 3.29332 3.34826 3.36155 3.38303 Alpha virt. eigenvalues -- 3.41114 3.44924 3.46498 3.47342 3.52109 Alpha virt. eigenvalues -- 3.62710 3.67005 3.67313 3.70182 3.73861 Alpha virt. eigenvalues -- 3.86603 3.91928 4.00752 4.18510 4.18721 Alpha virt. eigenvalues -- 4.25864 4.37847 4.82271 4.96597 5.04401 Alpha virt. eigenvalues -- 5.24839 5.38389 5.84291 6.09730 6.75431 Alpha virt. eigenvalues -- 6.86035 6.88234 6.96085 7.01989 7.09474 Alpha virt. eigenvalues -- 7.20304 7.23802 7.46580 7.48195 23.81340 Alpha virt. eigenvalues -- 23.97183 24.09255 24.15242 49.97044 49.99091 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.400385 0.006257 -0.110726 -0.083649 0.004694 0.000413 2 C 0.006257 4.958824 0.206106 -0.081593 0.003594 0.000969 3 O -0.110726 0.206106 8.295996 0.165550 -0.056327 0.008374 4 C -0.083649 -0.081593 0.165550 4.878979 0.535879 -0.035728 5 C 0.004694 0.003594 -0.056327 0.535879 5.109273 0.399600 6 H 0.000413 0.000969 0.008374 -0.035728 0.399600 0.566542 7 H -0.000348 0.002613 -0.003470 -0.014830 0.388284 -0.035411 8 H 0.002660 0.010456 -0.060633 0.424179 -0.048310 -0.006439 9 O 0.023306 0.389272 -0.073677 -0.043114 0.022979 0.000487 10 H 0.480540 -0.098869 0.007107 -0.003408 -0.000504 -0.000001 11 H 0.381479 -0.016257 0.000760 0.000456 0.001265 -0.000002 12 H 0.381479 -0.016257 0.000760 0.000456 0.001265 -0.000002 7 8 9 10 11 12 1 C -0.000348 0.002660 0.023306 0.480540 0.381479 0.381479 2 C 0.002613 0.010456 0.389272 -0.098869 -0.016257 -0.016257 3 O -0.003470 -0.060633 -0.073677 0.007107 0.000760 0.000760 4 C -0.014830 0.424179 -0.043114 -0.003408 0.000456 0.000456 5 C 0.388284 -0.048310 0.022979 -0.000504 0.001265 0.001265 6 H -0.035411 -0.006439 0.000487 -0.000001 -0.000002 -0.000002 7 H 0.557278 0.005972 -0.000318 0.000003 0.000004 0.000004 8 H 0.005972 0.533262 -0.004328 0.000093 -0.000050 -0.000050 9 O -0.000318 -0.004328 8.134444 0.001501 0.000165 0.000165 10 H 0.000003 0.000093 0.001501 0.512110 -0.024323 -0.024323 11 H 0.000004 -0.000050 0.000165 -0.024323 0.535764 -0.025511 12 H 0.000004 -0.000050 0.000165 -0.024323 -0.025511 0.535764 Mulliken charges: 1 1 C -0.486490 2 C 0.634885 3 O -0.379821 4 C 0.256822 5 C -0.361692 6 H 0.101198 7 H 0.100219 8 H 0.143188 9 O -0.450879 10 H 0.150074 11 H 0.146249 12 H 0.146249 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043918 2 C 0.634885 3 O -0.379821 4 C 0.400010 5 C -0.160276 9 O -0.450879 Electronic spatial extent (au): = 661.1300 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8675 Y= -1.6345 Z= -0.0000 Tot= 1.8504 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.0000 YY= -40.1797 ZZ= -36.8158 XY= 0.5373 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.3318 YY= -4.8479 ZZ= -1.4840 XY= 0.5373 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.4254 YYY= -10.5250 ZZZ= -0.0000 XYY= -2.3366 XXY= 1.5074 XXZ= 0.0000 XZZ= 6.1947 YZZ= 3.1088 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -521.4318 YYYY= -285.3315 ZZZZ= -45.4701 XXXY= -91.7410 XXXZ= 0.0000 YYYX= -99.4150 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -132.5354 XXZZ= -108.3814 YYZZ= -57.1707 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -40.7770 N-N= 2.261334775668D+02 E-N=-1.169504113870D+03 KE= 3.054073108153D+02 Symmetry A' KE= 2.928571238655D+02 Symmetry A" KE= 1.255018694976D+01 B after Tr= 0.124971 -0.000000 -0.034442 Rot= 0.999971 0.000000 0.007585 0.000000 Ang= 0.87 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=1.50195403 B2=1.3698373 B3=1.38364927 B4=1.32239715 B5=1.08055975 B6=1.08220817 B7=1.08088768 B8=1.20085023 B9=1.08676558 B10=1.09167831 B11=1.09167831 A1=110.23605162 A2=118.13229282 A3=120.07816786 A4=119.50323301 A5=121.85647345 A6=125.3340364 A7=126.10815656 A8=109.45103109 A9=109.88937592 A10=109.88937592 D1=180. D2=180. D3=180. D4=0. D5=0. D6=180. D7=180. D8=-58.98512352 D9=58.98512352 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C4H6O2\ESSELMAN\20-May- 2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C4H6O2 vinyl acetate\\0,1\C,0 .0841323101,0.,0.1724556069\C,-0.0647831703,0.,1.6670090764\O,1.167191 3865,0.,2.2659188501\C,1.2204548274,0.,3.6485425591\C,2.3894459365,0., 4.2667609671\H,2.4202052173,0.,5.3468828285\H,3.3240911437,0.,3.721221 9061\H,0.2556182443,0.,4.1357884261\O,-1.1003413603,0.,2.2750062071\H, -0.8996774915,0.,-0.2892561093\H,0.6472954806,0.8797972419,-0.14466515 89\H,0.6472954806,-0.8797972419,-0.1446651589\\Version=ES64L-G16RevC.0 1\State=1-A'\HF=-306.5749216\RMSD=9.607e-09\RMSF=4.059e-05\Dipole=0.59 36711,0.,-0.4213712\Quadrupole=-3.3638896,-1.1032892,4.4671788,0.,1.44 90559,0.\PG=CS [SG(C4H4O2),X(H2)]\\@ The archive entry for this job was punched. WHEN IT COMES TO CASH FLOW, IT SEEMS LIKE THE TIDE IS ALWAYS GOING OUT. Job cpu time: 0 days 0 hours 9 minutes 39.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 45.7 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Tue May 20 08:31:17 2025. 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=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=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-1704971/262100/Gau-1102515.chk" -------------------- C4H6O2 vinyl acetate -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0841323101,0.,0.1724556069 C,0,-0.0647831703,0.,1.6670090764 O,0,1.1671913865,0.,2.2659188501 C,0,1.2204548274,0.,3.6485425591 C,0,2.3894459365,0.,4.2667609671 H,0,2.4202052173,0.,5.3468828285 H,0,3.3240911437,0.,3.7212219061 H,0,0.2556182443,0.,4.1357884261 O,0,-1.1003413603,0.,2.2750062071 H,0,-0.8996774915,0.,-0.2892561093 H,0,0.6472954806,0.8797972419,-0.1446651589 H,0,0.6472954806,-0.8797972419,-0.1446651589 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) 1.0868 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) 1.3698 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.2009 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3836 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) 109.451 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 109.8894 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 109.8894 calculate D2E/DX2 analytically ! ! A4 A(10,1,11) 110.0954 calculate D2E/DX2 analytically ! ! A5 A(10,1,12) 110.0954 calculate D2E/DX2 analytically ! ! A6 A(11,1,12) 107.397 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.2361 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 126.1082 calculate D2E/DX2 analytically ! ! A9 A(3,2,9) 123.6558 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 118.1323 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 120.0782 calculate D2E/DX2 analytically ! ! A12 A(3,4,8) 114.5878 calculate D2E/DX2 analytically ! ! A13 A(5,4,8) 125.334 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 119.5032 calculate D2E/DX2 analytically ! ! A15 A(4,5,7) 121.8565 calculate D2E/DX2 analytically ! ! A16 A(6,5,7) 118.6403 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) -58.9851 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,9) 121.0149 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) 58.9851 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,9) -121.0149 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 EigMax=2.50D+02 EigMin=1.00D-04 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 0.084132 0.000000 0.172456 2 6 0 -0.064783 0.000000 1.667009 3 8 0 1.167191 0.000000 2.265919 4 6 0 1.220455 0.000000 3.648543 5 6 0 2.389446 0.000000 4.266761 6 1 0 2.420205 0.000000 5.346883 7 1 0 3.324091 0.000000 3.721222 8 1 0 0.255618 0.000000 4.135788 9 8 0 -1.100341 0.000000 2.275006 10 1 0 -0.899677 0.000000 -0.289256 11 1 0 0.647295 0.879797 -0.144665 12 1 0 0.647295 -0.879797 -0.144665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501954 0.000000 3 O 2.357033 1.369837 0.000000 4 C 3.657104 2.361845 1.383649 0.000000 5 C 4.698703 3.575185 2.344627 1.322397 0.000000 6 H 5.677317 4.440342 3.326016 2.079365 1.080560 7 H 4.805317 3.962860 2.601946 2.104891 1.082208 8 H 3.967041 2.489484 2.080235 1.080888 2.137843 9 O 2.413234 1.200850 2.267551 2.696794 4.018172 10 H 1.086766 2.126975 3.286467 4.472272 5.619219 11 H 1.091678 2.136179 2.618253 3.935858 4.823879 12 H 1.091678 2.136179 2.618253 3.935858 4.823879 6 7 8 9 10 6 H 0.000000 7 H 1.860049 0.000000 8 H 2.480360 3.096351 0.000000 9 O 4.672331 4.654798 2.302420 0.000000 10 H 6.541229 5.824445 4.573372 2.572102 0.000000 11 H 5.837324 4.783760 4.387452 3.111766 1.785518 12 H 5.837324 4.783760 4.387452 3.111766 1.785518 11 12 11 H 0.000000 12 H 1.759594 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 2.215646 0.256323 0.000000 2 6 0 0.752774 0.596719 0.000000 3 8 0 0.000000 -0.547740 -0.000000 4 6 0 -1.377949 -0.422268 -0.000000 5 6 0 -2.141748 -1.501780 -0.000000 6 1 0 -3.216818 -1.393000 -0.000000 7 1 0 -1.721287 -2.498969 -0.000000 8 1 0 -1.736710 0.597344 -0.000000 9 8 0 0.283389 1.702033 0.000000 10 1 0 2.800366 1.172381 0.000000 11 1 0 2.457499 -0.343031 0.879797 12 1 0 2.457499 -0.343031 -0.879797 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4210069 2.2326318 1.8252396 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 226.1334775668 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= 1.96D-05 NBF= 140 58 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 140 58 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262100/Gau-1102515.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') Keep R1 ints in memory in symmetry-blocked form, NReq=294155365. 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) = -306.574921572 A.U. after 1 cycles NFock= 1 Conv=0.59D-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 0.91343557D+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. Keep R1 ints in memory in symmetry-blocked form, NReq=294160893. 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 7.80D-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= 5.16D-09 9.68D-06. 7 vectors produced by pass 6 Test12= 1.12D-14 2.78D-09 XBig12= 5.29D-12 4.08D-07. 3 vectors produced by pass 7 Test12= 1.12D-14 2.78D-09 XBig12= 5.93D-15 2.22D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 218 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 -- -19.19093 -19.12777 -10.31849 -10.23828 -10.19141 Alpha occ. eigenvalues -- -10.17315 -1.12892 -1.04505 -0.80317 -0.75366 Alpha occ. eigenvalues -- -0.64164 -0.57354 -0.51405 -0.49192 -0.49148 Alpha occ. eigenvalues -- -0.44813 -0.42857 -0.41932 -0.41863 -0.37323 Alpha occ. eigenvalues -- -0.36584 -0.29802 -0.26432 Alpha virt. eigenvalues -- -0.02898 0.00202 0.01373 0.02222 0.03418 Alpha virt. eigenvalues -- 0.04443 0.04536 0.05195 0.07127 0.07132 Alpha virt. eigenvalues -- 0.08413 0.09997 0.10958 0.11588 0.12983 Alpha virt. eigenvalues -- 0.13079 0.14279 0.15581 0.16746 0.17970 Alpha virt. eigenvalues -- 0.19786 0.20053 0.21449 0.22267 0.22749 Alpha virt. eigenvalues -- 0.22848 0.24992 0.26685 0.27854 0.29897 Alpha virt. eigenvalues -- 0.30016 0.30521 0.32440 0.34030 0.37960 Alpha virt. eigenvalues -- 0.40119 0.40496 0.44267 0.45242 0.46871 Alpha virt. eigenvalues -- 0.48790 0.50032 0.50333 0.53191 0.55277 Alpha virt. eigenvalues -- 0.57352 0.59909 0.61002 0.61416 0.64107 Alpha virt. eigenvalues -- 0.65107 0.66264 0.66829 0.67846 0.70441 Alpha virt. eigenvalues -- 0.73052 0.74377 0.76963 0.79845 0.81098 Alpha virt. eigenvalues -- 0.84066 0.84863 0.87158 0.87294 0.93774 Alpha virt. eigenvalues -- 0.97473 0.99058 0.99999 1.06188 1.06867 Alpha virt. eigenvalues -- 1.07385 1.10667 1.13763 1.16958 1.17173 Alpha virt. eigenvalues -- 1.18720 1.20198 1.21644 1.26241 1.32320 Alpha virt. eigenvalues -- 1.33373 1.38784 1.43123 1.45272 1.48305 Alpha virt. eigenvalues -- 1.52982 1.60464 1.62276 1.64988 1.67169 Alpha virt. eigenvalues -- 1.70314 1.70802 1.72383 1.79009 1.84258 Alpha virt. eigenvalues -- 1.90857 1.94188 1.99117 2.01086 2.01487 Alpha virt. eigenvalues -- 2.11215 2.12323 2.20183 2.22033 2.22784 Alpha virt. eigenvalues -- 2.31045 2.32264 2.35692 2.35696 2.37611 Alpha virt. eigenvalues -- 2.45603 2.53750 2.55523 2.58215 2.61395 Alpha virt. eigenvalues -- 2.65047 2.70444 2.71912 2.75145 2.78885 Alpha virt. eigenvalues -- 2.82852 2.84241 2.87620 3.03310 3.04234 Alpha virt. eigenvalues -- 3.08314 3.18180 3.19200 3.23392 3.24708 Alpha virt. eigenvalues -- 3.29275 3.29332 3.34826 3.36155 3.38303 Alpha virt. eigenvalues -- 3.41114 3.44924 3.46498 3.47342 3.52109 Alpha virt. eigenvalues -- 3.62709 3.67005 3.67313 3.70182 3.73861 Alpha virt. eigenvalues -- 3.86603 3.91928 4.00752 4.18510 4.18721 Alpha virt. eigenvalues -- 4.25864 4.37847 4.82271 4.96597 5.04401 Alpha virt. eigenvalues -- 5.24839 5.38389 5.84291 6.09730 6.75431 Alpha virt. eigenvalues -- 6.86035 6.88234 6.96085 7.01989 7.09474 Alpha virt. eigenvalues -- 7.20304 7.23801 7.46580 7.48195 23.81340 Alpha virt. eigenvalues -- 23.97183 24.09255 24.15242 49.97044 49.99091 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.400385 0.006258 -0.110726 -0.083649 0.004694 0.000413 2 C 0.006258 4.958824 0.206106 -0.081593 0.003594 0.000969 3 O -0.110726 0.206106 8.295996 0.165550 -0.056327 0.008374 4 C -0.083649 -0.081593 0.165550 4.878982 0.535879 -0.035728 5 C 0.004694 0.003594 -0.056327 0.535879 5.109271 0.399600 6 H 0.000413 0.000969 0.008374 -0.035728 0.399600 0.566542 7 H -0.000348 0.002613 -0.003470 -0.014830 0.388284 -0.035411 8 H 0.002660 0.010456 -0.060633 0.424179 -0.048310 -0.006439 9 O 0.023306 0.389272 -0.073677 -0.043114 0.022979 0.000487 10 H 0.480540 -0.098869 0.007107 -0.003408 -0.000504 -0.000001 11 H 0.381479 -0.016257 0.000760 0.000456 0.001265 -0.000002 12 H 0.381479 -0.016257 0.000760 0.000456 0.001265 -0.000002 7 8 9 10 11 12 1 C -0.000348 0.002660 0.023306 0.480540 0.381479 0.381479 2 C 0.002613 0.010456 0.389272 -0.098869 -0.016257 -0.016257 3 O -0.003470 -0.060633 -0.073677 0.007107 0.000760 0.000760 4 C -0.014830 0.424179 -0.043114 -0.003408 0.000456 0.000456 5 C 0.388284 -0.048310 0.022979 -0.000504 0.001265 0.001265 6 H -0.035411 -0.006439 0.000487 -0.000001 -0.000002 -0.000002 7 H 0.557278 0.005972 -0.000318 0.000003 0.000004 0.000004 8 H 0.005972 0.533262 -0.004328 0.000093 -0.000050 -0.000050 9 O -0.000318 -0.004328 8.134444 0.001501 0.000165 0.000165 10 H 0.000003 0.000093 0.001501 0.512110 -0.024323 -0.024323 11 H 0.000004 -0.000050 0.000165 -0.024323 0.535764 -0.025511 12 H 0.000004 -0.000050 0.000165 -0.024323 -0.025511 0.535764 Mulliken charges: 1 1 C -0.486490 2 C 0.634885 3 O -0.379821 4 C 0.256819 5 C -0.361691 6 H 0.101198 7 H 0.100219 8 H 0.143189 9 O -0.450879 10 H 0.150074 11 H 0.146249 12 H 0.146249 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043918 2 C 0.634885 3 O -0.379821 4 C 0.400008 5 C -0.160275 9 O -0.450879 APT charges: 1 1 C -0.081909 2 C 1.318107 3 O -0.990606 4 C 0.452062 5 C -0.229587 6 H 0.052628 7 H 0.065156 8 H 0.085869 9 O -0.749812 10 H 0.024736 11 H 0.026677 12 H 0.026677 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.003818 2 C 1.318107 3 O -0.990606 4 C 0.537931 5 C -0.111803 9 O -0.749812 Electronic spatial extent (au): = 661.1300 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8675 Y= -1.6345 Z= -0.0000 Tot= 1.8504 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.0000 YY= -40.1797 ZZ= -36.8158 XY= 0.5373 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.3318 YY= -4.8479 ZZ= -1.4840 XY= 0.5373 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.4253 YYY= -10.5251 ZZZ= 0.0000 XYY= -2.3367 XXY= 1.5074 XXZ= 0.0000 XZZ= 6.1947 YZZ= 3.1088 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -521.4314 YYYY= -285.3314 ZZZZ= -45.4701 XXXY= -91.7408 XXXZ= 0.0000 YYYX= -99.4149 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -132.5352 XXZZ= -108.3814 YYZZ= -57.1707 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -40.7770 N-N= 2.261334775668D+02 E-N=-1.169504129429D+03 KE= 3.054073154274D+02 Symmetry A' KE= 2.928571268706D+02 Symmetry A" KE= 1.255018855673D+01 Exact polarizability: 71.112 13.414 64.559 0.000 -0.000 39.589 Approx polarizability: 86.360 14.614 98.782 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 --- -6.4721 -0.5976 -0.0009 -0.0009 0.0004 1.2293 Low frequencies --- 68.9173 85.7038 149.6255 Diagonal vibrational polarizability: 15.0562320 11.2364903 14.8036604 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 -- 68.9163 85.7038 149.6255 Red. masses -- 1.0726 2.5952 2.6893 Frc consts -- 0.0030 0.0112 0.0355 IR Inten -- 0.4434 0.6765 5.3405 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 0.16 0.00 -0.00 0.26 4 6 0.00 -0.00 -0.05 0.00 -0.00 0.21 0.00 0.00 -0.12 5 6 0.00 -0.00 0.04 0.00 -0.00 -0.20 -0.00 0.00 -0.08 6 1 0.00 -0.00 -0.04 0.00 -0.00 -0.11 -0.00 0.00 -0.44 7 1 0.00 -0.00 0.18 0.00 -0.00 -0.62 -0.00 0.00 0.31 8 1 -0.00 -0.00 -0.18 -0.00 -0.00 0.61 0.00 0.00 -0.49 9 8 0.00 0.00 -0.02 0.00 0.00 -0.13 -0.00 -0.00 0.05 10 1 0.00 -0.00 0.51 0.00 -0.00 0.11 -0.00 0.00 -0.45 11 1 -0.07 -0.48 -0.31 0.00 -0.16 -0.14 0.19 0.15 -0.12 12 1 0.07 0.48 -0.31 -0.00 0.16 -0.14 -0.19 -0.15 -0.12 4 5 6 A' A' A' Frequencies -- 215.2279 406.1467 455.1324 Red. masses -- 3.2940 3.9398 2.6903 Frc consts -- 0.0899 0.3829 0.3283 IR Inten -- 7.7992 3.6853 2.3169 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 -0.08 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 -- 595.4221 644.4296 723.1405 Red. masses -- 2.5946 4.6337 1.5343 Frc consts -- 0.5420 1.1338 0.4727 IR Inten -- 5.7591 8.4446 4.4305 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 -0.42 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 -- 852.6082 900.6884 983.5411 Red. masses -- 2.4164 1.3767 3.1709 Frc consts -- 1.0350 0.6580 1.8072 IR Inten -- 17.6888 52.8994 5.1120 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.03 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 -0.13 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 0.62 0.15 0.32 0.00 7 1 -0.47 -0.26 0.00 0.00 0.00 0.76 -0.08 -0.04 -0.00 8 1 -0.21 -0.14 -0.00 0.00 0.00 -0.02 0.10 -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 -- 997.3122 1040.4940 1067.7501 Red. masses -- 1.1202 1.9205 1.7747 Frc consts -- 0.6565 1.2250 1.1921 IR Inten -- 25.8709 102.4104 6.5691 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 -0.41 -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 -- 1164.4792 1234.0505 1322.0365 Red. masses -- 3.0032 3.8985 1.1997 Frc consts -- 2.3994 3.4980 1.2354 IR Inten -- 191.2081 494.7895 13.8186 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 0.38 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 0.38 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 -- 1401.8021 1428.4971 1471.1853 Red. masses -- 1.3010 1.1825 1.0494 Frc consts -- 1.5063 1.4217 1.3382 IR Inten -- 49.5069 0.2792 15.0175 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 -- 1477.0591 1704.0821 1805.1256 Red. masses -- 1.0449 4.5318 11.2192 Frc consts -- 1.3431 7.7535 21.5391 IR Inten -- 8.7963 77.7723 312.2070 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 -- 3049.5372 3106.6564 3156.1761 Red. masses -- 1.0366 1.0997 1.1026 Frc consts -- 5.6800 6.2534 6.4715 IR Inten -- 1.2091 3.4156 5.8098 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 -0.04 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 -- 3159.0912 3215.1767 3252.0264 Red. masses -- 1.0589 1.0964 1.1163 Frc consts -- 6.2260 6.6779 6.9558 IR Inten -- 0.2636 9.1395 2.8965 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -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 0.63 -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 -- 191.565638 808.346988 988.769474 X 0.865094 -0.501611 0.000000 Y 0.501611 0.865094 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): 9.42101 2.23263 1.82524 Zero-point vibrational energy 246030.7 (Joules/Mol) 58.80275 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 99.16 123.31 215.28 309.66 584.35 (Kelvin) 654.83 856.68 927.19 1040.44 1226.71 1295.89 1415.10 1434.91 1497.04 1536.25 1675.43 1775.52 1902.12 2016.88 2055.29 2116.71 2125.16 2451.79 2597.17 4387.60 4469.79 4541.03 4545.23 4625.92 4678.94 Zero-point correction= 0.093708 (Hartree/Particle) Thermal correction to Energy= 0.100574 Thermal correction to Enthalpy= 0.101518 Thermal correction to Gibbs Free Energy= 0.062518 Sum of electronic and zero-point Energies= -306.481213 Sum of electronic and thermal Energies= -306.474348 Sum of electronic and thermal Enthalpies= -306.473404 Sum of electronic and thermal Free Energies= -306.512403 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 63.111 22.647 82.082 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.270 Rotational 0.889 2.981 26.529 Vibrational 61.333 16.685 16.283 Vibration 1 0.598 1.969 4.184 Vibration 2 0.601 1.959 3.756 Vibration 3 0.618 1.903 2.677 Vibration 4 0.645 1.818 1.999 Vibration 5 0.771 1.457 0.940 Vibration 6 0.813 1.350 0.780 Vibration 7 0.953 1.042 0.458 Q Log10(Q) Ln(Q) Total Bot 0.175256D-28 -28.756327 -66.213890 Total V=0 0.222018D+15 14.346388 33.033780 Vib (Bot) 0.398880D-41 -41.399158 -95.325084 Vib (Bot) 1 0.299309D+01 0.476120 1.096306 Vib (Bot) 2 0.240077D+01 0.380351 0.875790 Vib (Bot) 3 0.135532D+01 0.132042 0.304039 Vib (Bot) 4 0.920863D+00 -0.035805 -0.082444 Vib (Bot) 5 0.436863D+00 -0.359655 -0.828135 Vib (Bot) 6 0.375211D+00 -0.425724 -0.980266 Vib (Bot) 7 0.251959D+00 -0.598670 -1.378488 Vib (V=0) 0.505310D+02 1.703557 3.922586 Vib (V=0) 1 0.353457D+01 0.548336 1.262590 Vib (V=0) 2 0.295228D+01 0.470158 1.082579 Vib (V=0) 3 0.194461D+01 0.288832 0.665061 Vib (V=0) 4 0.154785D+01 0.189729 0.436867 Vib (V=0) 5 0.116396D+01 0.065940 0.151832 Vib (V=0) 6 0.112513D+01 0.051201 0.117896 Vib (V=0) 7 0.105990D+01 0.025263 0.058171 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.313675D+08 7.496480 17.261283 Rotational 0.140072D+06 5.146351 11.849911 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032420 0.000000000 -0.000004261 2 6 -0.000153520 0.000000000 0.000018881 3 8 0.000123084 -0.000000000 0.000061670 4 6 -0.000066611 -0.000000000 -0.000094110 5 6 0.000001155 -0.000000000 -0.000002557 6 1 0.000000684 0.000000000 -0.000000684 7 1 0.000010723 0.000000000 0.000016092 8 1 0.000030249 -0.000000000 0.000017450 9 8 0.000011455 -0.000000000 0.000001333 10 1 0.000009855 -0.000000000 0.000003809 11 1 0.000000253 0.000000912 -0.000008812 12 1 0.000000253 -0.000000912 -0.000008812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153520 RMS 0.000040567 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000089078 RMS 0.000024089 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 --- 0.00032 0.00467 0.01467 0.02619 0.03383 Eigenvalues --- 0.04551 0.04822 0.05524 0.05537 0.09823 Eigenvalues --- 0.10313 0.12289 0.12426 0.13230 0.13957 Eigenvalues --- 0.19170 0.20895 0.24464 0.25939 0.33612 Eigenvalues --- 0.33638 0.34216 0.35197 0.35692 0.36190 Eigenvalues --- 0.36526 0.37752 0.46892 0.63886 0.87127 Angle between quadratic step and forces= 25.64 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021971 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.71D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83828 0.00002 0.00000 0.00005 0.00005 2.83833 R2 2.05369 -0.00001 0.00000 -0.00002 -0.00002 2.05367 R3 2.06297 0.00000 0.00000 0.00000 0.00000 2.06298 R4 2.06297 0.00000 0.00000 0.00000 0.00000 2.06298 R5 2.58862 0.00009 0.00000 0.00042 0.00042 2.58903 R6 2.26928 -0.00001 0.00000 -0.00009 -0.00009 2.26918 R7 2.61472 -0.00007 0.00000 -0.00027 -0.00027 2.61444 R8 2.49897 0.00002 0.00000 0.00006 0.00006 2.49903 R9 2.04258 -0.00002 0.00000 -0.00004 -0.00004 2.04254 R10 2.04196 -0.00000 0.00000 0.00001 0.00001 2.04197 R11 2.04508 0.00000 0.00000 0.00000 0.00000 2.04508 A1 1.91028 -0.00000 0.00000 0.00002 0.00002 1.91030 A2 1.91793 0.00001 0.00000 0.00004 0.00004 1.91797 A3 1.91793 0.00001 0.00000 0.00004 0.00004 1.91797 A4 1.92153 -0.00000 0.00000 -0.00005 -0.00005 1.92148 A5 1.92153 -0.00000 0.00000 -0.00005 -0.00005 1.92148 A6 1.87443 -0.00001 0.00000 -0.00000 -0.00000 1.87443 A7 1.92398 -0.00006 0.00000 -0.00031 -0.00031 1.92367 A8 2.20100 0.00004 0.00000 0.00029 0.00029 2.20129 A9 2.15820 0.00002 0.00000 0.00003 0.00003 2.15823 A10 2.06180 -0.00004 0.00000 -0.00016 -0.00016 2.06163 A11 2.09576 0.00001 0.00000 0.00019 0.00019 2.09594 A12 1.99993 0.00002 0.00000 0.00026 0.00026 2.00019 A13 2.18749 -0.00004 0.00000 -0.00044 -0.00044 2.18705 A14 2.08572 -0.00001 0.00000 -0.00012 -0.00012 2.08560 A15 2.12680 0.00003 0.00000 0.00027 0.00027 2.12707 A16 2.07066 -0.00001 0.00000 -0.00015 -0.00015 2.07052 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 -1.02948 -0.00000 0.00000 -0.00002 -0.00002 -1.02950 D4 2.11211 -0.00000 0.00000 -0.00002 -0.00002 2.11209 D5 1.02948 0.00000 0.00000 0.00002 0.00002 1.02950 D6 -2.11211 0.00000 0.00000 0.00002 0.00002 -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 0.000089 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000657 0.001800 YES RMS Displacement 0.000220 0.001200 YES Predicted change in Energy=-6.567066D-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) 1.0868 -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) 1.3698 -DE/DX = 0.0001 ! ! R6 R(2,9) 1.2009 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3836 -DE/DX = -0.0001 ! ! R8 R(4,5) 1.3224 -DE/DX = 0.0 ! ! 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) 109.451 -DE/DX = 0.0 ! ! A2 A(2,1,11) 109.8894 -DE/DX = 0.0 ! ! A3 A(2,1,12) 109.8894 -DE/DX = 0.0 ! ! A4 A(10,1,11) 110.0954 -DE/DX = 0.0 ! ! A5 A(10,1,12) 110.0954 -DE/DX = 0.0 ! ! A6 A(11,1,12) 107.397 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.2361 -DE/DX = -0.0001 ! ! A8 A(1,2,9) 126.1082 -DE/DX = 0.0 ! ! A9 A(3,2,9) 123.6558 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.1323 -DE/DX = 0.0 ! ! A11 A(3,4,5) 120.0782 -DE/DX = 0.0 ! ! A12 A(3,4,8) 114.5878 -DE/DX = 0.0 ! ! A13 A(5,4,8) 125.334 -DE/DX = 0.0 ! ! A14 A(4,5,6) 119.5032 -DE/DX = 0.0 ! ! A15 A(4,5,7) 121.8565 -DE/DX = 0.0 ! ! A16 A(6,5,7) 118.6403 -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) -58.9851 -DE/DX = 0.0 ! ! D4 D(11,1,2,9) 121.0149 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) 58.9851 -DE/DX = 0.0 ! ! D6 D(12,1,2,9) -121.0149 -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 ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.728012D+00 0.185042D+01 0.617234D+01 x 0.593674D+00 0.150897D+01 0.503338D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.421370D+00 -0.107102D+01 -0.357252D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.584198D+02 0.865692D+01 0.963212D+01 aniso 0.370117D+02 0.548456D+01 0.610240D+01 xx 0.680981D+02 0.100911D+02 0.112279D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.395886D+02 0.586642D+01 0.652728D+01 zx 0.138055D+02 0.204576D+01 0.227622D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.675726D+02 0.100132D+02 0.111412D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.35777856 -0.00000000 -0.05897614 6 2.49803795 0.00000000 -1.92314702 8 4.76845994 0.00000000 -0.67971481 6 6.95736932 0.00000000 -2.10989904 6 9.18865727 0.00000000 -0.98464471 1 10.88679080 0.00000000 -2.11864263 1 9.37025175 0.00000000 1.05235397 1 6.65292158 0.00000000 -4.12966424 8 2.30231765 0.00000000 -4.18396909 1 -1.42978466 -0.00000000 -1.07004365 1 0.48505661 -1.66257583 1.15572529 1 0.48505661 1.66257583 1.15572529 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.728012D+00 0.185042D+01 0.617234D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.728012D+00 0.185042D+01 0.617234D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.584198D+02 0.865692D+01 0.963212D+01 aniso 0.370117D+02 0.548456D+01 0.610240D+01 xx 0.807808D+02 0.119705D+02 0.133190D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.395886D+02 0.586642D+01 0.652728D+01 zx 0.480373D+01 0.711840D+00 0.792028D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.548900D+02 0.813385D+01 0.905013D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C4H6O2\ESSELMAN\20-May- 2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\C4H6O2 vinyl acetate\\0,1\C,0.0841323101,0.,0.1724556069\ C,-0.0647831703,0.,1.6670090764\O,1.1671913865,0.,2.2659188501\C,1.220 4548274,0.,3.6485425591\C,2.3894459365,0.,4.2667609671\H,2.4202052173, 0.,5.3468828285\H,3.3240911437,0.,3.7212219061\H,0.2556182443,0.,4.135 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A warm smile is the universal language of kindness. -- William Arthur Ward Job cpu time: 0 days 0 hours 9 minutes 4.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 35.0 seconds. File lengths (MBytes): RWF= 45 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Tue May 20 08:31:53 2025.