Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/269126/Gau-389057.inp" -scrdir="/scratch/webmo-1704971/269126/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 389058. 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 8-Jul-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; ------------------------------------------- C4H8O3 trans ozonide from trans-2-butene C2 ------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 O 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 O 5 B5 4 A4 3 D3 0 C 5 B6 4 A5 3 D4 0 H 7 B7 5 A6 4 D5 0 H 7 B8 5 A7 4 D6 0 H 7 B9 5 A8 4 D7 0 H 5 B10 4 A9 3 D8 0 H 2 B11 3 A10 4 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.50743 B2 1.42249 B3 1.45382 B4 1.42249 B5 1.42529 B6 1.50743 B7 1.09062 B8 1.0903 B9 1.09126 B10 1.09628 B11 1.09628 B12 1.09126 B13 1.09062 B14 1.0903 A1 109.22506 A2 100.51956 A3 100.51956 A4 104.5871 A5 109.22506 A6 109.18708 A7 110.23657 A8 110.17028 A9 109.26362 A10 109.26362 A11 110.17028 A12 109.18708 A13 110.23657 D1 159.59167 D2 -48.17132 D3 39.12006 D4 159.59167 D5 -177.89449 D6 -58.02599 D7 62.9793 D8 -76.94156 D9 -76.94156 D10 62.9793 D11 -177.89449 D12 -58.02599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5074 estimate D2E/DX2 ! ! R2 R(1,13) 1.0913 estimate D2E/DX2 ! ! R3 R(1,14) 1.0906 estimate D2E/DX2 ! ! R4 R(1,15) 1.0903 estimate D2E/DX2 ! ! R5 R(2,3) 1.4225 estimate D2E/DX2 ! ! R6 R(2,6) 1.4253 estimate D2E/DX2 ! ! R7 R(2,12) 1.0963 estimate D2E/DX2 ! ! R8 R(3,4) 1.4538 estimate D2E/DX2 ! ! R9 R(4,5) 1.4225 estimate D2E/DX2 ! ! R10 R(5,6) 1.4253 estimate D2E/DX2 ! ! R11 R(5,7) 1.5074 estimate D2E/DX2 ! ! R12 R(5,11) 1.0963 estimate D2E/DX2 ! ! R13 R(7,8) 1.0906 estimate D2E/DX2 ! ! R14 R(7,9) 1.0903 estimate D2E/DX2 ! ! R15 R(7,10) 1.0913 estimate D2E/DX2 ! ! A1 A(2,1,13) 110.1703 estimate D2E/DX2 ! ! A2 A(2,1,14) 109.1871 estimate D2E/DX2 ! ! A3 A(2,1,15) 110.2366 estimate D2E/DX2 ! ! A4 A(13,1,14) 108.553 estimate D2E/DX2 ! ! A5 A(13,1,15) 109.5367 estimate D2E/DX2 ! ! A6 A(14,1,15) 109.1252 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.2251 estimate D2E/DX2 ! ! A8 A(1,2,6) 112.3626 estimate D2E/DX2 ! ! A9 A(1,2,12) 112.5142 estimate D2E/DX2 ! ! A10 A(3,2,6) 104.5871 estimate D2E/DX2 ! ! A11 A(3,2,12) 109.2636 estimate D2E/DX2 ! ! A12 A(6,2,12) 108.559 estimate D2E/DX2 ! ! A13 A(2,3,4) 100.5196 estimate D2E/DX2 ! ! A14 A(3,4,5) 100.5196 estimate D2E/DX2 ! ! A15 A(4,5,6) 104.5871 estimate D2E/DX2 ! ! A16 A(4,5,7) 109.2251 estimate D2E/DX2 ! ! A17 A(4,5,11) 109.2636 estimate D2E/DX2 ! ! A18 A(6,5,7) 112.3626 estimate D2E/DX2 ! ! A19 A(6,5,11) 108.559 estimate D2E/DX2 ! ! A20 A(7,5,11) 112.5142 estimate D2E/DX2 ! ! A21 A(2,6,5) 106.2038 estimate D2E/DX2 ! ! A22 A(5,7,8) 109.1871 estimate D2E/DX2 ! ! A23 A(5,7,9) 110.2366 estimate D2E/DX2 ! ! A24 A(5,7,10) 110.1703 estimate D2E/DX2 ! ! A25 A(8,7,9) 109.1252 estimate D2E/DX2 ! ! A26 A(8,7,10) 108.553 estimate D2E/DX2 ! ! A27 A(9,7,10) 109.5367 estimate D2E/DX2 ! ! D1 D(13,1,2,3) 62.9793 estimate D2E/DX2 ! ! D2 D(13,1,2,6) 178.5666 estimate D2E/DX2 ! ! D3 D(13,1,2,12) -58.5393 estimate D2E/DX2 ! ! D4 D(14,1,2,3) -177.8945 estimate D2E/DX2 ! ! D5 D(14,1,2,6) -62.3072 estimate D2E/DX2 ! ! D6 D(14,1,2,12) 60.5869 estimate D2E/DX2 ! ! D7 D(15,1,2,3) -58.026 estimate D2E/DX2 ! ! D8 D(15,1,2,6) 57.5613 estimate D2E/DX2 ! ! D9 D(15,1,2,12) -179.5446 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 159.5917 estimate D2E/DX2 ! ! D11 D(6,2,3,4) 39.1201 estimate D2E/DX2 ! ! D12 D(12,2,3,4) -76.9416 estimate D2E/DX2 ! ! D13 D(1,2,6,5) -133.6902 estimate D2E/DX2 ! ! D14 D(3,2,6,5) -15.3321 estimate D2E/DX2 ! ! D15 D(12,2,6,5) 101.2179 estimate D2E/DX2 ! ! D16 D(2,3,4,5) -48.1713 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 39.1201 estimate D2E/DX2 ! ! D18 D(3,4,5,7) 159.5917 estimate D2E/DX2 ! ! D19 D(3,4,5,11) -76.9416 estimate D2E/DX2 ! ! D20 D(4,5,6,2) -15.3321 estimate D2E/DX2 ! ! D21 D(7,5,6,2) -133.6902 estimate D2E/DX2 ! ! D22 D(11,5,6,2) 101.2179 estimate D2E/DX2 ! ! D23 D(4,5,7,8) -177.8945 estimate D2E/DX2 ! ! D24 D(4,5,7,9) -58.026 estimate D2E/DX2 ! ! D25 D(4,5,7,10) 62.9793 estimate D2E/DX2 ! ! D26 D(6,5,7,8) -62.3072 estimate D2E/DX2 ! ! D27 D(6,5,7,9) 57.5613 estimate D2E/DX2 ! ! D28 D(6,5,7,10) 178.5666 estimate D2E/DX2 ! ! D29 D(11,5,7,8) 60.5869 estimate D2E/DX2 ! ! D30 D(11,5,7,9) -179.5446 estimate D2E/DX2 ! ! D31 D(11,5,7,10) -58.5393 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= 83 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 1.507429 3 8 0 1.343158 0.000000 1.975825 4 8 0 1.152657 0.498438 3.328177 5 6 0 0.319834 1.623583 3.075355 6 8 0 -0.569270 1.188836 2.049707 7 6 0 -0.405728 1.998753 4.342300 8 1 0 -1.072137 2.837741 4.138689 9 1 0 -0.993914 1.154987 4.704028 10 1 0 0.308807 2.301176 5.109653 11 1 0 0.930739 2.444773 2.682581 12 1 0 -0.529429 -0.863320 1.927208 13 1 0 0.465369 -0.912522 -0.376279 14 1 0 -1.029344 0.037844 -0.358437 15 1 0 0.541712 0.867797 -0.377131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507429 0.000000 3 O 2.389133 1.422486 0.000000 4 O 3.557221 2.211827 1.453818 0.000000 5 C 3.492295 2.279628 2.211827 1.422486 0.000000 6 O 2.436944 1.425295 2.253036 2.253036 1.425295 7 C 4.797416 3.492295 3.557221 2.389133 1.507429 8 H 5.131374 4.015692 4.308643 3.328510 2.131300 9 H 4.944668 3.541201 3.773458 2.632829 2.144316 10 H 5.612426 4.285649 4.023204 2.671255 2.144207 11 H 3.746923 2.867782 2.578083 2.062587 1.096280 12 H 2.177096 1.096280 2.062587 2.578083 2.867782 13 H 1.091261 2.144207 2.671255 4.023204 4.285649 14 H 1.090623 2.131300 3.328510 4.308643 4.015692 15 H 1.090299 2.144316 2.632829 3.773458 3.541201 6 7 8 9 10 6 O 0.000000 7 C 2.436944 0.000000 8 H 2.708433 1.090623 0.000000 9 H 2.688288 1.090299 1.776905 0.000000 10 H 3.372179 1.091261 1.771350 1.781955 0.000000 11 H 2.056195 2.177096 2.507227 3.074750 2.509601 12 H 2.056195 3.746923 4.345461 3.464107 4.565592 13 H 3.372179 5.612426 6.067399 5.675704 6.359860 14 H 2.708433 5.131374 5.297679 5.184382 6.067399 15 H 2.688288 4.944668 5.184382 5.315901 5.675704 11 12 13 14 15 11 H 0.000000 12 H 3.694071 0.000000 13 H 4.565592 2.509601 0.000000 14 H 4.345461 2.507227 1.771350 0.000000 15 H 3.464107 3.074750 1.781955 1.776905 0.000000 Stoichiometry C4H8O3 Framework group C2[C2(O),X(C4H8O2)] Deg. of freedom 20 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.008026 -2.176622 0.521375 2 6 0 0.000000 -1.139814 0.095633 3 8 0 -0.364000 -0.629206 -1.181180 4 8 0 0.364000 0.629206 -1.181180 5 6 0 -0.000000 1.139814 0.095633 6 8 0 -0.000000 -0.000000 0.951371 7 6 0 1.008026 2.176622 0.521375 8 1 0 0.749401 2.540620 1.516401 9 1 0 2.007561 1.741953 0.548644 10 1 0 0.995629 3.020046 -0.170964 11 1 0 -1.019414 1.540238 0.047824 12 1 0 1.019414 -1.540238 0.047824 13 1 0 -0.995629 -3.020046 -0.170964 14 1 0 -0.749401 -2.540620 1.516401 15 1 0 -2.007561 -1.741953 0.548644 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0246517 2.0899333 1.6848138 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 128 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted cartesian basis functions of B symmetry. There are 120 symmetry adapted basis functions of A symmetry. There are 117 symmetry adapted basis functions of B symmetry. 237 basis functions, 358 primitive gaussians, 251 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 340.3646525466 Hartrees. NAtoms= 15 NActive= 15 NUniq= 8 SFac= 3.52D+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= 237 RedAO= T EigKep= 5.12D-05 NBF= 120 117 NBsUse= 237 1.00D-06 EigRej= -1.00D+00 NBFU= 120 117 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) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (B) (B) (B) (A) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -382.943112947 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0037 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) Virtual (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19638 -19.19632 -19.14495 -10.28582 -10.28580 Alpha occ. eigenvalues -- -10.17836 -10.17836 -1.17272 -1.03510 -0.94912 Alpha occ. eigenvalues -- -0.76034 -0.75792 -0.64406 -0.62172 -0.54252 Alpha occ. eigenvalues -- -0.52643 -0.50037 -0.46052 -0.43888 -0.43177 Alpha occ. eigenvalues -- -0.41092 -0.40419 -0.39229 -0.38575 -0.37126 Alpha occ. eigenvalues -- -0.34176 -0.28258 -0.27889 Alpha virt. eigenvalues -- -0.00863 0.00691 0.02352 0.02485 0.03533 Alpha virt. eigenvalues -- 0.04478 0.05650 0.05885 0.06954 0.07213 Alpha virt. eigenvalues -- 0.07983 0.08549 0.08627 0.11381 0.11970 Alpha virt. eigenvalues -- 0.12717 0.15000 0.15060 0.15780 0.17270 Alpha virt. eigenvalues -- 0.17326 0.18618 0.18954 0.20013 0.21635 Alpha virt. eigenvalues -- 0.22466 0.22602 0.24002 0.24306 0.24798 Alpha virt. eigenvalues -- 0.24830 0.25301 0.26216 0.28767 0.30141 Alpha virt. eigenvalues -- 0.31014 0.31058 0.32044 0.33315 0.34974 Alpha virt. eigenvalues -- 0.37420 0.39137 0.42768 0.42838 0.44270 Alpha virt. eigenvalues -- 0.44827 0.47852 0.48134 0.50397 0.51197 Alpha virt. eigenvalues -- 0.52583 0.55693 0.56315 0.56999 0.57956 Alpha virt. eigenvalues -- 0.60559 0.62192 0.63182 0.64219 0.66424 Alpha virt. eigenvalues -- 0.67508 0.69806 0.71961 0.72732 0.76721 Alpha virt. eigenvalues -- 0.77605 0.83904 0.84123 0.90102 0.91067 Alpha virt. eigenvalues -- 0.93448 0.95020 0.97223 0.97393 1.00558 Alpha virt. eigenvalues -- 1.00824 1.04134 1.06965 1.09975 1.10416 Alpha virt. eigenvalues -- 1.11185 1.11991 1.12760 1.16505 1.18089 Alpha virt. eigenvalues -- 1.18598 1.22490 1.24684 1.27181 1.29734 Alpha virt. eigenvalues -- 1.31688 1.33811 1.36044 1.39922 1.43552 Alpha virt. eigenvalues -- 1.44401 1.45305 1.46000 1.48705 1.56659 Alpha virt. eigenvalues -- 1.57868 1.62878 1.65149 1.65553 1.69102 Alpha virt. eigenvalues -- 1.71107 1.78625 1.78907 1.84471 1.85553 Alpha virt. eigenvalues -- 1.86196 1.90899 1.92962 2.01839 2.08653 Alpha virt. eigenvalues -- 2.11075 2.13585 2.14985 2.17410 2.18168 Alpha virt. eigenvalues -- 2.18811 2.21070 2.21340 2.23444 2.24160 Alpha virt. eigenvalues -- 2.30349 2.32368 2.33534 2.35388 2.36173 Alpha virt. eigenvalues -- 2.40489 2.42741 2.45266 2.47561 2.52529 Alpha virt. eigenvalues -- 2.53719 2.58301 2.66405 2.67847 2.69642 Alpha virt. eigenvalues -- 2.70388 2.71532 2.80864 2.81864 2.86006 Alpha virt. eigenvalues -- 2.87421 3.16944 3.18856 3.24586 3.26290 Alpha virt. eigenvalues -- 3.28009 3.29582 3.34812 3.35197 3.35957 Alpha virt. eigenvalues -- 3.38399 3.42504 3.42697 3.46115 3.47065 Alpha virt. eigenvalues -- 3.50531 3.53292 3.57266 3.57819 3.60567 Alpha virt. eigenvalues -- 3.63872 3.69875 3.79145 3.84435 3.88388 Alpha virt. eigenvalues -- 4.05707 4.08132 4.21419 4.22010 4.22983 Alpha virt. eigenvalues -- 4.24228 4.45197 4.47200 4.90396 5.01766 Alpha virt. eigenvalues -- 5.08151 5.11753 5.43080 5.45751 5.47195 Alpha virt. eigenvalues -- 5.60838 5.80232 6.82631 6.92129 6.92550 Alpha virt. eigenvalues -- 7.02851 7.03457 7.06201 7.08080 7.10900 Alpha virt. eigenvalues -- 7.12015 7.16813 7.25336 7.30203 7.33054 Alpha virt. eigenvalues -- 7.51773 7.58387 23.85971 23.94466 24.00835 Alpha virt. eigenvalues -- 24.03690 49.91468 49.95431 50.00960 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.358541 0.001495 -0.127741 0.048675 -0.020247 -0.129167 2 C 0.001495 5.087296 0.370582 -0.112579 -0.170393 0.296419 3 O -0.127741 0.370582 8.009435 0.080783 -0.112579 -0.029526 4 O 0.048675 -0.112579 0.080783 8.009435 0.370582 -0.029526 5 C -0.020247 -0.170393 -0.112579 0.370582 5.087296 0.296419 6 O -0.129167 0.296419 -0.029526 -0.029526 0.296419 8.259029 7 C 0.021478 -0.020247 0.048675 -0.127741 0.001495 -0.129167 8 H 0.000013 -0.001930 -0.000571 0.007174 -0.033870 -0.004913 9 H 0.001037 0.000133 -0.000911 0.000174 -0.041894 -0.002303 10 H 0.000390 -0.000986 -0.001110 -0.003075 -0.038501 0.008633 11 H 0.014807 -0.006188 -0.007120 -0.034540 0.449755 -0.074867 12 H -0.062258 0.449755 -0.034540 -0.007120 -0.006188 -0.074867 13 H 0.409992 -0.038501 -0.003075 -0.001110 -0.000986 0.008633 14 H 0.407592 -0.033870 0.007174 -0.000571 -0.001930 -0.004913 15 H 0.415847 -0.041894 0.000174 -0.000911 0.000133 -0.002303 7 8 9 10 11 12 1 C 0.021478 0.000013 0.001037 0.000390 0.014807 -0.062258 2 C -0.020247 -0.001930 0.000133 -0.000986 -0.006188 0.449755 3 O 0.048675 -0.000571 -0.000911 -0.001110 -0.007120 -0.034540 4 O -0.127741 0.007174 0.000174 -0.003075 -0.034540 -0.007120 5 C 0.001495 -0.033870 -0.041894 -0.038501 0.449755 -0.006188 6 O -0.129167 -0.004913 -0.002303 0.008633 -0.074867 -0.074867 7 C 5.358541 0.407592 0.415847 0.409992 -0.062258 0.014807 8 H 0.407592 0.543628 -0.024945 -0.026751 -0.003547 0.000021 9 H 0.415847 -0.024945 0.534494 -0.025501 0.006446 -0.000110 10 H 0.409992 -0.026751 -0.025501 0.542899 -0.002343 -0.000048 11 H -0.062258 -0.003547 0.006446 -0.002343 0.620525 -0.001483 12 H 0.014807 0.000021 -0.000110 -0.000048 -0.001483 0.620525 13 H 0.000390 0.000000 0.000001 -0.000002 -0.000048 -0.002343 14 H 0.000013 0.000008 -0.000004 0.000000 0.000021 -0.003547 15 H 0.001037 -0.000004 0.000001 0.000001 -0.000110 0.006446 13 14 15 1 C 0.409992 0.407592 0.415847 2 C -0.038501 -0.033870 -0.041894 3 O -0.003075 0.007174 0.000174 4 O -0.001110 -0.000571 -0.000911 5 C -0.000986 -0.001930 0.000133 6 O 0.008633 -0.004913 -0.002303 7 C 0.000390 0.000013 0.001037 8 H 0.000000 0.000008 -0.000004 9 H 0.000001 -0.000004 0.000001 10 H -0.000002 0.000000 0.000001 11 H -0.000048 0.000021 -0.000110 12 H -0.002343 -0.003547 0.006446 13 H 0.542899 -0.026751 -0.025501 14 H -0.026751 0.543628 -0.024945 15 H -0.025501 -0.024945 0.534494 Mulliken charges: 1 1 C -0.340454 2 C 0.220910 3 O -0.199648 4 O -0.199648 5 C 0.220910 6 O -0.387580 7 C -0.340454 8 H 0.138095 9 H 0.137535 10 H 0.136402 11 H 0.100951 12 H 0.100951 13 H 0.136402 14 H 0.138095 15 H 0.137535 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.071577 2 C 0.321861 3 O -0.199648 4 O -0.199648 5 C 0.321861 6 O -0.387580 7 C 0.071577 Electronic spatial extent (au): = 758.5700 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.4342 Tot= 1.4342 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.5404 YY= -35.1661 ZZ= -47.8047 XY= 0.7220 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0367 YY= 6.3377 ZZ= -6.3010 XY= 0.7220 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= -1.0691 XYY= 0.0000 XXY= -0.0000 XXZ= -0.3917 XZZ= -0.0000 YZZ= 0.0000 YYZ= 1.6195 XYZ= 1.3105 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -167.1387 YYYY= -596.0124 ZZZZ= -211.8534 XXXY= -106.2354 XXXZ= 0.0000 YYYX= -99.0025 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -131.1588 XXZZ= -66.3286 YYZZ= -133.1016 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -35.8016 N-N= 3.403646525466D+02 E-N=-1.578451427004D+03 KE= 3.815277662851D+02 Symmetry A KE= 2.225558082583D+02 Symmetry B KE= 1.589719580267D+02 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 0.000173666 0.000274606 -0.000051428 2 6 -0.000003222 -0.000157287 -0.000045549 3 8 -0.000045883 0.000037913 0.000059160 4 8 -0.000020742 -0.000003463 -0.000081243 5 6 0.000094725 0.000109973 0.000075878 6 8 0.000005301 -0.000002741 0.000001757 7 6 -0.000152423 -0.000285590 0.000058469 8 1 -0.000024043 0.000067353 -0.000015767 9 1 0.000089077 0.000145327 -0.000054512 10 1 0.000050493 0.000023909 -0.000004624 11 1 -0.000026526 -0.000053352 -0.000014594 12 1 0.000021042 0.000056187 0.000012777 13 1 0.000002654 -0.000051390 0.000022239 14 1 -0.000069036 -0.000019224 -0.000015084 15 1 -0.000095083 -0.000142222 0.000052522 ------------------------------------------------------------------- Cartesian Forces: Max 0.000285590 RMS 0.000091017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000179126 RMS 0.000038425 Search for a local minimum. Step number 1 out of a maximum of 83 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00668 0.00668 0.01471 0.02263 0.05246 Eigenvalues --- 0.05249 0.05855 0.05855 0.06003 0.06003 Eigenvalues --- 0.06112 0.07473 0.09918 0.09961 0.15460 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16657 0.20579 0.21302 0.31610 Eigenvalues --- 0.31610 0.34097 0.34097 0.34667 0.34667 Eigenvalues --- 0.34741 0.34741 0.34778 0.34778 0.35725 Eigenvalues --- 0.36013 0.39677 0.41628 0.41806 RFO step: Lambda=-4.51560607D-07 EMin= 6.67671071D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017938 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 4.57D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84863 -0.00001 0.00000 -0.00003 -0.00003 2.84860 R2 2.06218 0.00004 0.00000 0.00011 0.00011 2.06229 R3 2.06098 0.00007 0.00000 0.00020 0.00020 2.06118 R4 2.06037 -0.00018 0.00000 -0.00052 -0.00052 2.05985 R5 2.68811 -0.00003 0.00000 -0.00008 -0.00008 2.68803 R6 2.69342 0.00002 0.00000 0.00006 0.00006 2.69348 R7 2.07167 -0.00005 0.00000 -0.00014 -0.00014 2.07152 R8 2.74732 -0.00005 0.00000 -0.00016 -0.00016 2.74715 R9 2.68811 -0.00003 0.00000 -0.00008 -0.00008 2.68803 R10 2.69342 0.00002 0.00000 0.00006 0.00006 2.69348 R11 2.84863 -0.00001 0.00000 -0.00003 -0.00003 2.84860 R12 2.07167 -0.00005 0.00000 -0.00014 -0.00014 2.07152 R13 2.06098 0.00007 0.00000 0.00020 0.00020 2.06118 R14 2.06037 -0.00018 0.00000 -0.00052 -0.00052 2.05985 R15 2.06218 0.00004 0.00000 0.00011 0.00011 2.06229 A1 1.92283 -0.00006 0.00000 -0.00044 -0.00044 1.92240 A2 1.90567 -0.00001 0.00000 -0.00010 -0.00010 1.90558 A3 1.92399 0.00003 0.00000 0.00031 0.00031 1.92430 A4 1.89461 0.00001 0.00000 -0.00012 -0.00012 1.89449 A5 1.91178 0.00002 0.00000 0.00020 0.00020 1.91198 A6 1.90459 0.00000 0.00000 0.00014 0.00014 1.90474 A7 1.90634 0.00001 0.00000 0.00001 0.00001 1.90635 A8 1.96110 -0.00000 0.00000 -0.00007 -0.00007 1.96103 A9 1.96374 0.00003 0.00000 0.00033 0.00033 1.96408 A10 1.82539 -0.00002 0.00000 -0.00018 -0.00018 1.82521 A11 1.90701 -0.00001 0.00000 -0.00000 -0.00000 1.90701 A12 1.89471 -0.00001 0.00000 -0.00013 -0.00013 1.89458 A13 1.75440 0.00002 0.00000 0.00005 0.00005 1.75445 A14 1.75440 0.00002 0.00000 0.00005 0.00005 1.75445 A15 1.82539 -0.00002 0.00000 -0.00018 -0.00018 1.82521 A16 1.90634 0.00001 0.00000 0.00001 0.00001 1.90635 A17 1.90701 -0.00001 0.00000 -0.00000 -0.00000 1.90701 A18 1.96110 -0.00000 0.00000 -0.00007 -0.00007 1.96103 A19 1.89471 -0.00001 0.00000 -0.00013 -0.00013 1.89458 A20 1.96374 0.00003 0.00000 0.00033 0.00033 1.96408 A21 1.85361 0.00000 0.00000 0.00011 0.00011 1.85372 A22 1.90567 -0.00001 0.00000 -0.00010 -0.00010 1.90558 A23 1.92399 0.00003 0.00000 0.00031 0.00031 1.92430 A24 1.92283 -0.00006 0.00000 -0.00044 -0.00044 1.92240 A25 1.90459 0.00000 0.00000 0.00014 0.00014 1.90474 A26 1.89461 0.00001 0.00000 -0.00012 -0.00012 1.89449 A27 1.91178 0.00002 0.00000 0.00020 0.00020 1.91198 D1 1.09920 0.00002 0.00000 0.00018 0.00018 1.09937 D2 3.11657 0.00000 0.00000 -0.00008 -0.00008 3.11650 D3 -1.02170 0.00001 0.00000 -0.00005 -0.00005 -1.02175 D4 -3.10484 -0.00001 0.00000 -0.00029 -0.00029 -3.10514 D5 -1.08747 -0.00002 0.00000 -0.00055 -0.00055 -1.08801 D6 1.05744 -0.00002 0.00000 -0.00052 -0.00052 1.05692 D7 -1.01274 0.00001 0.00000 0.00001 0.00001 -1.01273 D8 1.00463 -0.00001 0.00000 -0.00024 -0.00024 1.00439 D9 -3.13364 -0.00000 0.00000 -0.00022 -0.00022 -3.13386 D10 2.78540 -0.00002 0.00000 -0.00009 -0.00009 2.78531 D11 0.68277 -0.00001 0.00000 0.00008 0.00008 0.68286 D12 -1.34288 0.00002 0.00000 0.00033 0.00033 -1.34256 D13 -2.33333 0.00001 0.00000 0.00012 0.00012 -2.33322 D14 -0.26760 0.00001 0.00000 -0.00002 -0.00002 -0.26761 D15 1.76658 -0.00002 0.00000 -0.00017 -0.00017 1.76642 D16 -0.84075 -0.00001 0.00000 -0.00022 -0.00022 -0.84097 D17 0.68277 -0.00001 0.00000 0.00008 0.00008 0.68286 D18 2.78540 -0.00002 0.00000 -0.00009 -0.00009 2.78531 D19 -1.34288 0.00002 0.00000 0.00033 0.00033 -1.34256 D20 -0.26760 0.00001 0.00000 -0.00002 -0.00002 -0.26761 D21 -2.33333 0.00001 0.00000 0.00012 0.00012 -2.33322 D22 1.76658 -0.00002 0.00000 -0.00017 -0.00017 1.76642 D23 -3.10484 -0.00001 0.00000 -0.00029 -0.00029 -3.10514 D24 -1.01274 0.00001 0.00000 0.00001 0.00001 -1.01273 D25 1.09920 0.00002 0.00000 0.00018 0.00018 1.09937 D26 -1.08747 -0.00002 0.00000 -0.00055 -0.00055 -1.08801 D27 1.00463 -0.00001 0.00000 -0.00024 -0.00024 1.00439 D28 3.11657 0.00000 0.00000 -0.00008 -0.00008 3.11650 D29 1.05744 -0.00002 0.00000 -0.00052 -0.00052 1.05692 D30 -3.13364 -0.00000 0.00000 -0.00022 -0.00022 -3.13386 D31 -1.02170 0.00001 0.00000 -0.00005 -0.00005 -1.02175 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.000489 0.001800 YES RMS Displacement 0.000179 0.001200 YES Predicted change in Energy=-2.257680D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5074 -DE/DX = 0.0 ! ! R2 R(1,13) 1.0913 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0906 -DE/DX = 0.0001 ! ! R4 R(1,15) 1.0903 -DE/DX = -0.0002 ! ! R5 R(2,3) 1.4225 -DE/DX = 0.0 ! ! R6 R(2,6) 1.4253 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0963 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4538 -DE/DX = -0.0001 ! ! R9 R(4,5) 1.4225 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4253 -DE/DX = 0.0 ! ! R11 R(5,7) 1.5074 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0963 -DE/DX = 0.0 ! ! R13 R(7,8) 1.0906 -DE/DX = 0.0001 ! ! R14 R(7,9) 1.0903 -DE/DX = -0.0002 ! ! R15 R(7,10) 1.0913 -DE/DX = 0.0 ! ! A1 A(2,1,13) 110.1703 -DE/DX = -0.0001 ! ! A2 A(2,1,14) 109.1871 -DE/DX = 0.0 ! ! A3 A(2,1,15) 110.2366 -DE/DX = 0.0 ! ! A4 A(13,1,14) 108.553 -DE/DX = 0.0 ! ! A5 A(13,1,15) 109.5367 -DE/DX = 0.0 ! ! A6 A(14,1,15) 109.1252 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.2251 -DE/DX = 0.0 ! ! A8 A(1,2,6) 112.3626 -DE/DX = 0.0 ! ! A9 A(1,2,12) 112.5142 -DE/DX = 0.0 ! ! A10 A(3,2,6) 104.5871 -DE/DX = 0.0 ! ! A11 A(3,2,12) 109.2636 -DE/DX = 0.0 ! ! A12 A(6,2,12) 108.559 -DE/DX = 0.0 ! ! A13 A(2,3,4) 100.5196 -DE/DX = 0.0 ! ! A14 A(3,4,5) 100.5196 -DE/DX = 0.0 ! ! A15 A(4,5,6) 104.5871 -DE/DX = 0.0 ! ! A16 A(4,5,7) 109.2251 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.2636 -DE/DX = 0.0 ! ! A18 A(6,5,7) 112.3626 -DE/DX = 0.0 ! ! A19 A(6,5,11) 108.559 -DE/DX = 0.0 ! ! A20 A(7,5,11) 112.5142 -DE/DX = 0.0 ! ! A21 A(2,6,5) 106.2038 -DE/DX = 0.0 ! ! A22 A(5,7,8) 109.1871 -DE/DX = 0.0 ! ! A23 A(5,7,9) 110.2366 -DE/DX = 0.0 ! ! A24 A(5,7,10) 110.1703 -DE/DX = -0.0001 ! ! A25 A(8,7,9) 109.1252 -DE/DX = 0.0 ! ! A26 A(8,7,10) 108.553 -DE/DX = 0.0 ! ! A27 A(9,7,10) 109.5367 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 62.9793 -DE/DX = 0.0 ! ! D2 D(13,1,2,6) 178.5666 -DE/DX = 0.0 ! ! D3 D(13,1,2,12) -58.5393 -DE/DX = 0.0 ! ! D4 D(14,1,2,3) -177.8945 -DE/DX = 0.0 ! ! D5 D(14,1,2,6) -62.3072 -DE/DX = 0.0 ! ! D6 D(14,1,2,12) 60.5869 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) -58.026 -DE/DX = 0.0 ! ! D8 D(15,1,2,6) 57.5613 -DE/DX = 0.0 ! ! D9 D(15,1,2,12) -179.5446 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 159.5917 -DE/DX = 0.0 ! ! D11 D(6,2,3,4) 39.1201 -DE/DX = 0.0 ! ! D12 D(12,2,3,4) -76.9416 -DE/DX = 0.0 ! ! D13 D(1,2,6,5) -133.6902 -DE/DX = 0.0 ! ! D14 D(3,2,6,5) -15.3321 -DE/DX = 0.0 ! ! D15 D(12,2,6,5) 101.2179 -DE/DX = 0.0 ! ! D16 D(2,3,4,5) -48.1713 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 39.1201 -DE/DX = 0.0 ! ! D18 D(3,4,5,7) 159.5917 -DE/DX = 0.0 ! ! D19 D(3,4,5,11) -76.9416 -DE/DX = 0.0 ! ! D20 D(4,5,6,2) -15.3321 -DE/DX = 0.0 ! ! D21 D(7,5,6,2) -133.6902 -DE/DX = 0.0 ! ! D22 D(11,5,6,2) 101.2179 -DE/DX = 0.0 ! ! D23 D(4,5,7,8) -177.8945 -DE/DX = 0.0 ! ! D24 D(4,5,7,9) -58.026 -DE/DX = 0.0 ! ! D25 D(4,5,7,10) 62.9793 -DE/DX = 0.0 ! ! D26 D(6,5,7,8) -62.3072 -DE/DX = 0.0 ! ! D27 D(6,5,7,9) 57.5613 -DE/DX = 0.0 ! ! D28 D(6,5,7,10) 178.5666 -DE/DX = 0.0 ! ! D29 D(11,5,7,8) 60.5869 -DE/DX = 0.0 ! ! D30 D(11,5,7,9) -179.5446 -DE/DX = 0.0 ! ! D31 D(11,5,7,10) -58.5393 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- 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 1.507429 3 8 0 1.343158 0.000000 1.975825 4 8 0 1.152657 0.498438 3.328177 5 6 0 0.319834 1.623583 3.075355 6 8 0 -0.569270 1.188836 2.049707 7 6 0 -0.405728 1.998753 4.342300 8 1 0 -1.072137 2.837741 4.138689 9 1 0 -0.993914 1.154987 4.704028 10 1 0 0.308807 2.301176 5.109653 11 1 0 0.930739 2.444773 2.682581 12 1 0 -0.529429 -0.863320 1.927208 13 1 0 0.465369 -0.912522 -0.376279 14 1 0 -1.029344 0.037843 -0.358437 15 1 0 0.541712 0.867797 -0.377131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507429 0.000000 3 O 2.389133 1.422486 0.000000 4 O 3.557221 2.211827 1.453818 0.000000 5 C 3.492295 2.279628 2.211827 1.422486 0.000000 6 O 2.436944 1.425295 2.253036 2.253036 1.425295 7 C 4.797416 3.492295 3.557221 2.389133 1.507429 8 H 5.131374 4.015692 4.308643 3.328510 2.131300 9 H 4.944668 3.541201 3.773458 2.632829 2.144316 10 H 5.612426 4.285649 4.023204 2.671255 2.144207 11 H 3.746923 2.867782 2.578083 2.062587 1.096280 12 H 2.177096 1.096280 2.062587 2.578083 2.867782 13 H 1.091261 2.144207 2.671255 4.023204 4.285649 14 H 1.090623 2.131300 3.328510 4.308643 4.015692 15 H 1.090299 2.144316 2.632829 3.773458 3.541201 6 7 8 9 10 6 O 0.000000 7 C 2.436944 0.000000 8 H 2.708433 1.090623 0.000000 9 H 2.688288 1.090299 1.776905 0.000000 10 H 3.372179 1.091261 1.771350 1.781955 0.000000 11 H 2.056195 2.177096 2.507227 3.074750 2.509601 12 H 2.056195 3.746923 4.345461 3.464107 4.565592 13 H 3.372179 5.612426 6.067399 5.675704 6.359860 14 H 2.708433 5.131374 5.297679 5.184382 6.067399 15 H 2.688288 4.944668 5.184382 5.315901 5.675704 11 12 13 14 15 11 H 0.000000 12 H 3.694071 0.000000 13 H 4.565592 2.509601 0.000000 14 H 4.345461 2.507227 1.771350 0.000000 15 H 3.464107 3.074750 1.781955 1.776905 0.000000 Stoichiometry C4H8O3 Framework group C2[C2(O),X(C4H8O2)] Deg. of freedom 20 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.008026 -2.176622 0.521375 2 6 0 0.000000 -1.139814 0.095633 3 8 0 -0.364000 -0.629206 -1.181180 4 8 0 0.364000 0.629206 -1.181180 5 6 0 -0.000000 1.139814 0.095633 6 8 0 0.000000 0.000000 0.951371 7 6 0 1.008026 2.176622 0.521375 8 1 0 0.749401 2.540620 1.516401 9 1 0 2.007561 1.741953 0.548644 10 1 0 0.995629 3.020046 -0.170964 11 1 0 -1.019414 1.540238 0.047824 12 1 0 1.019414 -1.540238 0.047824 13 1 0 -0.995629 -3.020046 -0.170964 14 1 0 -0.749401 -2.540620 1.516401 15 1 0 -2.007561 -1.741953 0.548644 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0246517 2.0899333 1.6848138 B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 O,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 O,5,B5,4,A4,3,D3,0 C,5,B6,4,A5,3,D4,0 H,7,B7,5,A6,4,D5,0 H,7,B8,5,A7,4,D6,0 H,7,B9,5,A8,4,D7,0 H,5,B10,4,A9,3,D8,0 H,2,B11,3,A10,4,D9,0 H,1,B12,2,A11,3,D10,0 H,1,B13,2,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 Variables: B1=1.50742938 B2=1.42248625 B3=1.45381757 B4=1.42248625 B5=1.42529457 B6=1.50742938 B7=1.09062334 B8=1.09029863 B9=1.09126088 B10=1.09628018 B11=1.09628018 B12=1.09126088 B13=1.09062334 B14=1.09029863 A1=109.2250607 A2=100.51955891 A3=100.51955891 A4=104.58710323 A5=109.2250607 A6=109.18708328 A7=110.23656542 A8=110.17028212 A9=109.26361999 A10=109.26361999 A11=110.17028212 A12=109.18708328 A13=110.23656542 D1=159.5916744 D2=-48.17131697 D3=39.12005778 D4=159.5916744 D5=-177.89448812 D6=-58.02599357 D7=62.97930029 D8=-76.94155613 D9=-76.94155613 D10=62.97930029 D11=-177.89448812 D12=-58.02599357 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C4H8O3\ESSELMAN\08-Jul- 2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C4H8O3 trans ozonide from tra ns-2-butene C2\\0,1\C,0.,0.,0.\C,0.,0.,1.50742938\O,1.3431576585,0.,1. 9758251942\O,1.1526571487,0.4984375357,3.3281768839\C,0.3198335236,1.6 235832501,3.0753546833\O,-0.5692703218,1.1888361006,2.0497066529\C,-0. 4057280981,1.9987530896,4.3423003256\H,-1.0721368089,2.8377412409,4.13 8688978\H,-0.9939135615,1.1549865571,4.7040281133\H,0.3088073549,2.301 1761496,5.1096527165\H,0.9307391403,2.4447733876,2.682580817\H,-0.5294 289606,-0.8633196867,1.9272082729\H,0.4653685299,-0.9125220161,-0.3762 791705\H,-1.0293443258,0.0378434998,-0.3584374383\H,0.5417122731,0.867 7966615,-0.3771310921\\Version=ES64L-G16RevC.01\State=1-A\HF=-382.9431 129\RMSD=4.253e-09\RMSF=9.102e-05\Dipole=-0.4808083,0.248614,-0.159361 5\Quadrupole=-3.3916404,1.0546634,2.3369771,1.9882383,-0.7993324,2.954 9835\PG=C02 [C2(O1),X(C4H8O2)]\\@ The archive entry for this job was punched. QED = W**5 (WHICH WAS WHAT WE WANTED) Job cpu time: 0 days 0 hours 2 minutes 23.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 9.5 seconds. File lengths (MBytes): RWF= 35 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Tue Jul 8 15:16:24 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-1704971/269126/Gau-389058.chk" ------------------------------------------- C4H8O3 trans ozonide from trans-2-butene C2 ------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,0. C,0,0.,0.,1.50742938 O,0,1.3431576585,0.,1.9758251942 O,0,1.1526571487,0.4984375357,3.3281768839 C,0,0.3198335236,1.6235832501,3.0753546833 O,0,-0.5692703218,1.1888361006,2.0497066529 C,0,-0.4057280981,1.9987530896,4.3423003256 H,0,-1.0721368089,2.8377412409,4.138688978 H,0,-0.9939135615,1.1549865571,4.7040281133 H,0,0.3088073549,2.3011761496,5.1096527165 H,0,0.9307391403,2.4447733876,2.682580817 H,0,-0.5294289606,-0.8633196867,1.9272082729 H,0,0.4653685299,-0.9125220161,-0.3762791705 H,0,-1.0293443258,0.0378434998,-0.3584374383 H,0,0.5417122731,0.8677966615,-0.3771310921 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5074 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.0913 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0906 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0903 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4225 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.4253 calculate D2E/DX2 analytically ! ! R7 R(2,12) 1.0963 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4538 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4225 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4253 calculate D2E/DX2 analytically ! ! R11 R(5,7) 1.5074 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.0963 calculate D2E/DX2 analytically ! ! R13 R(7,8) 1.0906 calculate D2E/DX2 analytically ! ! R14 R(7,9) 1.0903 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0913 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 110.1703 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 109.1871 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 110.2366 calculate D2E/DX2 analytically ! ! A4 A(13,1,14) 108.553 calculate D2E/DX2 analytically ! ! A5 A(13,1,15) 109.5367 calculate D2E/DX2 analytically ! ! A6 A(14,1,15) 109.1252 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 109.2251 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 112.3626 calculate D2E/DX2 analytically ! ! A9 A(1,2,12) 112.5142 calculate D2E/DX2 analytically ! ! A10 A(3,2,6) 104.5871 calculate D2E/DX2 analytically ! ! A11 A(3,2,12) 109.2636 calculate D2E/DX2 analytically ! ! A12 A(6,2,12) 108.559 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 100.5196 calculate D2E/DX2 analytically ! ! A14 A(3,4,5) 100.5196 calculate D2E/DX2 analytically ! ! A15 A(4,5,6) 104.5871 calculate D2E/DX2 analytically ! ! A16 A(4,5,7) 109.2251 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 109.2636 calculate D2E/DX2 analytically ! ! A18 A(6,5,7) 112.3626 calculate D2E/DX2 analytically ! ! A19 A(6,5,11) 108.559 calculate D2E/DX2 analytically ! ! A20 A(7,5,11) 112.5142 calculate D2E/DX2 analytically ! ! A21 A(2,6,5) 106.2038 calculate D2E/DX2 analytically ! ! A22 A(5,7,8) 109.1871 calculate D2E/DX2 analytically ! ! A23 A(5,7,9) 110.2366 calculate D2E/DX2 analytically ! ! A24 A(5,7,10) 110.1703 calculate D2E/DX2 analytically ! ! A25 A(8,7,9) 109.1252 calculate D2E/DX2 analytically ! ! A26 A(8,7,10) 108.553 calculate D2E/DX2 analytically ! ! A27 A(9,7,10) 109.5367 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) 62.9793 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,6) 178.5666 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,12) -58.5393 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,3) -177.8945 calculate D2E/DX2 analytically ! ! D5 D(14,1,2,6) -62.3072 calculate D2E/DX2 analytically ! ! D6 D(14,1,2,12) 60.5869 calculate D2E/DX2 analytically ! ! D7 D(15,1,2,3) -58.026 calculate D2E/DX2 analytically ! ! D8 D(15,1,2,6) 57.5613 calculate D2E/DX2 analytically ! ! D9 D(15,1,2,12) -179.5446 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) 159.5917 calculate D2E/DX2 analytically ! ! D11 D(6,2,3,4) 39.1201 calculate D2E/DX2 analytically ! ! D12 D(12,2,3,4) -76.9416 calculate D2E/DX2 analytically ! ! D13 D(1,2,6,5) -133.6902 calculate D2E/DX2 analytically ! ! D14 D(3,2,6,5) -15.3321 calculate D2E/DX2 analytically ! ! D15 D(12,2,6,5) 101.2179 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,5) -48.1713 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 39.1201 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,7) 159.5917 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,11) -76.9416 calculate D2E/DX2 analytically ! ! D20 D(4,5,6,2) -15.3321 calculate D2E/DX2 analytically ! ! D21 D(7,5,6,2) -133.6902 calculate D2E/DX2 analytically ! ! D22 D(11,5,6,2) 101.2179 calculate D2E/DX2 analytically ! ! D23 D(4,5,7,8) -177.8945 calculate D2E/DX2 analytically ! ! D24 D(4,5,7,9) -58.026 calculate D2E/DX2 analytically ! ! D25 D(4,5,7,10) 62.9793 calculate D2E/DX2 analytically ! ! D26 D(6,5,7,8) -62.3072 calculate D2E/DX2 analytically ! ! D27 D(6,5,7,9) 57.5613 calculate D2E/DX2 analytically ! ! D28 D(6,5,7,10) 178.5666 calculate D2E/DX2 analytically ! ! D29 D(11,5,7,8) 60.5869 calculate D2E/DX2 analytically ! ! D30 D(11,5,7,9) -179.5446 calculate D2E/DX2 analytically ! ! D31 D(11,5,7,10) -58.5393 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 -0.000000 0.000000 0.000000 2 6 0 -0.000000 -0.000000 1.507429 3 8 0 1.343158 -0.000000 1.975825 4 8 0 1.152657 0.498438 3.328177 5 6 0 0.319834 1.623583 3.075355 6 8 0 -0.569270 1.188836 2.049707 7 6 0 -0.405728 1.998753 4.342300 8 1 0 -1.072137 2.837741 4.138689 9 1 0 -0.993914 1.154987 4.704028 10 1 0 0.308807 2.301176 5.109653 11 1 0 0.930739 2.444773 2.682581 12 1 0 -0.529429 -0.863320 1.927208 13 1 0 0.465369 -0.912522 -0.376279 14 1 0 -1.029344 0.037843 -0.358437 15 1 0 0.541712 0.867797 -0.377131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507429 0.000000 3 O 2.389133 1.422486 0.000000 4 O 3.557221 2.211827 1.453818 0.000000 5 C 3.492295 2.279628 2.211827 1.422486 0.000000 6 O 2.436944 1.425295 2.253036 2.253036 1.425295 7 C 4.797416 3.492295 3.557221 2.389133 1.507429 8 H 5.131374 4.015692 4.308643 3.328510 2.131300 9 H 4.944668 3.541201 3.773458 2.632829 2.144316 10 H 5.612426 4.285649 4.023204 2.671255 2.144207 11 H 3.746923 2.867782 2.578083 2.062587 1.096280 12 H 2.177096 1.096280 2.062587 2.578083 2.867782 13 H 1.091261 2.144207 2.671255 4.023204 4.285649 14 H 1.090623 2.131300 3.328510 4.308643 4.015692 15 H 1.090299 2.144316 2.632829 3.773458 3.541201 6 7 8 9 10 6 O 0.000000 7 C 2.436944 0.000000 8 H 2.708433 1.090623 0.000000 9 H 2.688288 1.090299 1.776905 0.000000 10 H 3.372179 1.091261 1.771350 1.781955 0.000000 11 H 2.056195 2.177096 2.507227 3.074750 2.509601 12 H 2.056195 3.746923 4.345461 3.464107 4.565592 13 H 3.372179 5.612426 6.067399 5.675704 6.359860 14 H 2.708433 5.131374 5.297679 5.184382 6.067399 15 H 2.688288 4.944668 5.184382 5.315901 5.675704 11 12 13 14 15 11 H 0.000000 12 H 3.694071 0.000000 13 H 4.565592 2.509601 0.000000 14 H 4.345461 2.507227 1.771350 0.000000 15 H 3.464107 3.074750 1.781955 1.776905 0.000000 Stoichiometry C4H8O3 Framework group C2[C2(O),X(C4H8O2)] Deg. of freedom 20 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.008026 -2.176622 0.521375 2 6 0 0.000000 -1.139814 0.095633 3 8 0 -0.364000 -0.629206 -1.181180 4 8 0 0.364000 0.629206 -1.181180 5 6 0 -0.000000 1.139814 0.095633 6 8 0 -0.000000 -0.000000 0.951371 7 6 0 1.008026 2.176622 0.521375 8 1 0 0.749401 2.540620 1.516401 9 1 0 2.007561 1.741953 0.548644 10 1 0 0.995629 3.020046 -0.170964 11 1 0 -1.019414 1.540238 0.047824 12 1 0 1.019414 -1.540238 0.047824 13 1 0 -0.995629 -3.020046 -0.170964 14 1 0 -0.749401 -2.540620 1.516401 15 1 0 -2.007561 -1.741953 0.548644 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0246517 2.0899333 1.6848138 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 128 symmetry adapted cartesian basis functions of A symmetry. There are 123 symmetry adapted cartesian basis functions of B symmetry. There are 120 symmetry adapted basis functions of A symmetry. There are 117 symmetry adapted basis functions of B symmetry. 237 basis functions, 358 primitive gaussians, 251 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 340.3646525466 Hartrees. NAtoms= 15 NActive= 15 NUniq= 8 SFac= 3.52D+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= 237 RedAO= T EigKep= 5.12D-05 NBF= 120 117 NBsUse= 237 1.00D-06 EigRej= -1.00D+00 NBFU= 120 117 Initial guess from the checkpoint file: "/scratch/webmo-1704971/269126/Gau-389058.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) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) Virtual (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -382.943112947 A.U. after 1 cycles NFock= 1 Conv=0.96D-09 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 237 NBasis= 237 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 237 NOA= 28 NOB= 28 NVA= 209 NVB= 209 **** Warning!!: The largest alpha MO coefficient is 0.27877753D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 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=111111111111111 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=596656453. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 2.17D-14 3.70D-09 XBig12= 4.42D+01 1.74D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 2.17D-14 3.70D-09 XBig12= 1.02D+01 5.18D-01. 27 vectors produced by pass 2 Test12= 2.17D-14 3.70D-09 XBig12= 2.40D-01 6.18D-02. 27 vectors produced by pass 3 Test12= 2.17D-14 3.70D-09 XBig12= 4.13D-03 8.98D-03. 27 vectors produced by pass 4 Test12= 2.17D-14 3.70D-09 XBig12= 2.92D-05 6.34D-04. 26 vectors produced by pass 5 Test12= 2.17D-14 3.70D-09 XBig12= 9.23D-08 3.87D-05. 13 vectors produced by pass 6 Test12= 2.17D-14 3.70D-09 XBig12= 1.80D-10 1.42D-06. 3 vectors produced by pass 7 Test12= 2.17D-14 3.70D-09 XBig12= 3.08D-13 4.91D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 177 with 27 vectors. Isotropic polarizability for W= 0.000000 62.10 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) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) Virtual (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (B) (B) (A) (A) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.19638 -19.19632 -19.14495 -10.28582 -10.28580 Alpha occ. eigenvalues -- -10.17836 -10.17836 -1.17272 -1.03510 -0.94912 Alpha occ. eigenvalues -- -0.76034 -0.75792 -0.64406 -0.62172 -0.54252 Alpha occ. eigenvalues -- -0.52643 -0.50037 -0.46052 -0.43888 -0.43177 Alpha occ. eigenvalues -- -0.41092 -0.40419 -0.39229 -0.38575 -0.37126 Alpha occ. eigenvalues -- -0.34176 -0.28258 -0.27889 Alpha virt. eigenvalues -- -0.00863 0.00691 0.02352 0.02485 0.03533 Alpha virt. eigenvalues -- 0.04478 0.05650 0.05885 0.06954 0.07213 Alpha virt. eigenvalues -- 0.07983 0.08549 0.08627 0.11381 0.11970 Alpha virt. eigenvalues -- 0.12717 0.15000 0.15060 0.15780 0.17270 Alpha virt. eigenvalues -- 0.17326 0.18618 0.18954 0.20013 0.21635 Alpha virt. eigenvalues -- 0.22466 0.22602 0.24002 0.24306 0.24798 Alpha virt. eigenvalues -- 0.24830 0.25301 0.26216 0.28767 0.30141 Alpha virt. eigenvalues -- 0.31014 0.31058 0.32044 0.33315 0.34974 Alpha virt. eigenvalues -- 0.37420 0.39137 0.42768 0.42838 0.44270 Alpha virt. eigenvalues -- 0.44827 0.47852 0.48134 0.50397 0.51197 Alpha virt. eigenvalues -- 0.52583 0.55693 0.56315 0.56999 0.57956 Alpha virt. eigenvalues -- 0.60559 0.62192 0.63182 0.64219 0.66424 Alpha virt. eigenvalues -- 0.67508 0.69806 0.71961 0.72732 0.76721 Alpha virt. eigenvalues -- 0.77605 0.83904 0.84123 0.90102 0.91067 Alpha virt. eigenvalues -- 0.93448 0.95020 0.97223 0.97393 1.00558 Alpha virt. eigenvalues -- 1.00824 1.04134 1.06965 1.09975 1.10416 Alpha virt. eigenvalues -- 1.11185 1.11991 1.12760 1.16505 1.18089 Alpha virt. eigenvalues -- 1.18598 1.22490 1.24684 1.27181 1.29734 Alpha virt. eigenvalues -- 1.31688 1.33811 1.36044 1.39922 1.43552 Alpha virt. eigenvalues -- 1.44401 1.45305 1.46000 1.48705 1.56659 Alpha virt. eigenvalues -- 1.57868 1.62878 1.65149 1.65553 1.69102 Alpha virt. eigenvalues -- 1.71107 1.78625 1.78907 1.84471 1.85553 Alpha virt. eigenvalues -- 1.86196 1.90899 1.92962 2.01839 2.08653 Alpha virt. eigenvalues -- 2.11075 2.13585 2.14985 2.17410 2.18168 Alpha virt. eigenvalues -- 2.18811 2.21070 2.21340 2.23444 2.24160 Alpha virt. eigenvalues -- 2.30349 2.32368 2.33534 2.35388 2.36173 Alpha virt. eigenvalues -- 2.40489 2.42741 2.45266 2.47561 2.52529 Alpha virt. eigenvalues -- 2.53719 2.58301 2.66405 2.67847 2.69641 Alpha virt. eigenvalues -- 2.70388 2.71532 2.80864 2.81864 2.86006 Alpha virt. eigenvalues -- 2.87421 3.16944 3.18856 3.24586 3.26290 Alpha virt. eigenvalues -- 3.28009 3.29582 3.34812 3.35197 3.35957 Alpha virt. eigenvalues -- 3.38399 3.42504 3.42697 3.46115 3.47065 Alpha virt. eigenvalues -- 3.50531 3.53292 3.57266 3.57819 3.60567 Alpha virt. eigenvalues -- 3.63872 3.69875 3.79145 3.84435 3.88388 Alpha virt. eigenvalues -- 4.05707 4.08132 4.21419 4.22010 4.22983 Alpha virt. eigenvalues -- 4.24228 4.45197 4.47200 4.90396 5.01766 Alpha virt. eigenvalues -- 5.08151 5.11753 5.43080 5.45751 5.47195 Alpha virt. eigenvalues -- 5.60838 5.80232 6.82631 6.92129 6.92550 Alpha virt. eigenvalues -- 7.02851 7.03457 7.06201 7.08080 7.10900 Alpha virt. eigenvalues -- 7.12015 7.16813 7.25336 7.30203 7.33054 Alpha virt. eigenvalues -- 7.51773 7.58387 23.85972 23.94466 24.00835 Alpha virt. eigenvalues -- 24.03690 49.91468 49.95431 50.00960 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.358541 0.001495 -0.127741 0.048675 -0.020247 -0.129167 2 C 0.001495 5.087296 0.370582 -0.112579 -0.170393 0.296419 3 O -0.127741 0.370582 8.009435 0.080783 -0.112579 -0.029526 4 O 0.048675 -0.112579 0.080783 8.009435 0.370582 -0.029526 5 C -0.020247 -0.170393 -0.112579 0.370582 5.087296 0.296419 6 O -0.129167 0.296419 -0.029526 -0.029526 0.296419 8.259029 7 C 0.021478 -0.020247 0.048675 -0.127741 0.001495 -0.129167 8 H 0.000013 -0.001930 -0.000571 0.007174 -0.033870 -0.004913 9 H 0.001037 0.000133 -0.000911 0.000174 -0.041894 -0.002303 10 H 0.000390 -0.000986 -0.001110 -0.003075 -0.038501 0.008633 11 H 0.014807 -0.006188 -0.007120 -0.034540 0.449755 -0.074867 12 H -0.062258 0.449755 -0.034540 -0.007120 -0.006188 -0.074867 13 H 0.409992 -0.038501 -0.003075 -0.001110 -0.000986 0.008633 14 H 0.407592 -0.033870 0.007174 -0.000571 -0.001930 -0.004913 15 H 0.415847 -0.041894 0.000174 -0.000911 0.000133 -0.002303 7 8 9 10 11 12 1 C 0.021478 0.000013 0.001037 0.000390 0.014807 -0.062258 2 C -0.020247 -0.001930 0.000133 -0.000986 -0.006188 0.449755 3 O 0.048675 -0.000571 -0.000911 -0.001110 -0.007120 -0.034540 4 O -0.127741 0.007174 0.000174 -0.003075 -0.034540 -0.007120 5 C 0.001495 -0.033870 -0.041894 -0.038501 0.449755 -0.006188 6 O -0.129167 -0.004913 -0.002303 0.008633 -0.074867 -0.074867 7 C 5.358541 0.407592 0.415847 0.409992 -0.062258 0.014807 8 H 0.407592 0.543628 -0.024945 -0.026751 -0.003547 0.000021 9 H 0.415847 -0.024945 0.534494 -0.025501 0.006446 -0.000110 10 H 0.409992 -0.026751 -0.025501 0.542899 -0.002343 -0.000048 11 H -0.062258 -0.003547 0.006446 -0.002343 0.620525 -0.001483 12 H 0.014807 0.000021 -0.000110 -0.000048 -0.001483 0.620525 13 H 0.000390 0.000000 0.000001 -0.000002 -0.000048 -0.002343 14 H 0.000013 0.000008 -0.000004 0.000000 0.000021 -0.003547 15 H 0.001037 -0.000004 0.000001 0.000001 -0.000110 0.006446 13 14 15 1 C 0.409992 0.407592 0.415847 2 C -0.038501 -0.033870 -0.041894 3 O -0.003075 0.007174 0.000174 4 O -0.001110 -0.000571 -0.000911 5 C -0.000986 -0.001930 0.000133 6 O 0.008633 -0.004913 -0.002303 7 C 0.000390 0.000013 0.001037 8 H 0.000000 0.000008 -0.000004 9 H 0.000001 -0.000004 0.000001 10 H -0.000002 0.000000 0.000001 11 H -0.000048 0.000021 -0.000110 12 H -0.002343 -0.003547 0.006446 13 H 0.542899 -0.026751 -0.025501 14 H -0.026751 0.543628 -0.024945 15 H -0.025501 -0.024945 0.534494 Mulliken charges: 1 1 C -0.340454 2 C 0.220910 3 O -0.199648 4 O -0.199648 5 C 0.220910 6 O -0.387580 7 C -0.340454 8 H 0.138095 9 H 0.137535 10 H 0.136402 11 H 0.100951 12 H 0.100951 13 H 0.136402 14 H 0.138095 15 H 0.137535 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.071577 2 C 0.321861 3 O -0.199648 4 O -0.199648 5 C 0.321861 6 O -0.387580 7 C 0.071577 APT charges: 1 1 C -0.003453 2 C 0.784430 3 O -0.358955 4 O -0.358955 5 C 0.784430 6 O -0.752389 7 C -0.003453 8 H 0.013048 9 H 0.012127 10 H 0.009511 11 H -0.080514 12 H -0.080514 13 H 0.009511 14 H 0.013048 15 H 0.012127 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.031233 2 C 0.703916 3 O -0.358955 4 O -0.358955 5 C 0.703916 6 O -0.752389 7 C 0.031233 Electronic spatial extent (au): = 758.5700 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= 1.4342 Tot= 1.4342 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.5404 YY= -35.1661 ZZ= -47.8047 XY= 0.7220 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0367 YY= 6.3377 ZZ= -6.3010 XY= 0.7220 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= -1.0691 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3917 XZZ= 0.0000 YZZ= -0.0000 YYZ= 1.6195 XYZ= 1.3106 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -167.1387 YYYY= -596.0124 ZZZZ= -211.8534 XXXY= -106.2354 XXXZ= -0.0000 YYYX= -99.0026 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -131.1588 XXZZ= -66.3286 YYZZ= -133.1016 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -35.8016 N-N= 3.403646525466D+02 E-N=-1.578451428546D+03 KE= 3.815277669828D+02 Symmetry A KE= 2.225558086603D+02 Symmetry B KE= 1.589719583224D+02 Exact polarizability: 55.979 7.158 75.367 0.000 0.000 54.955 Approx polarizability: 78.258 5.013 94.327 0.000 0.000 81.428 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 --- -5.3213 0.0012 0.0013 0.0014 5.2819 8.7861 Low frequencies --- 84.5427 202.5218 213.4659 Diagonal vibrational polarizability: 16.4548382 8.0886956 6.0194548 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 B A B Frequencies -- 84.5421 202.5217 213.4657 Red. masses -- 3.3223 1.0347 1.0991 Frc consts -- 0.0140 0.0250 0.0295 IR Inten -- 3.9934 0.5789 0.0255 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 0.11 0.00 0.01 -0.02 -0.02 -0.01 0.00 -0.00 2 6 0.01 -0.07 -0.01 -0.00 0.00 0.01 0.00 -0.01 -0.02 3 8 0.04 -0.01 -0.01 -0.01 0.01 0.01 -0.02 0.02 -0.00 4 8 0.04 -0.01 0.01 0.01 -0.01 0.01 -0.02 0.02 0.00 5 6 0.01 -0.07 0.01 0.00 -0.00 0.01 0.00 -0.01 0.02 6 8 0.27 -0.08 -0.00 -0.00 -0.00 0.01 0.05 -0.03 -0.00 7 6 -0.18 0.11 -0.00 -0.01 0.02 -0.02 -0.01 0.00 0.00 8 1 -0.20 0.01 0.03 -0.22 0.34 -0.19 -0.22 0.32 -0.17 9 1 -0.09 0.32 -0.08 -0.05 -0.07 0.35 -0.05 -0.08 0.37 10 1 -0.40 0.14 0.04 0.25 -0.19 -0.27 0.25 -0.19 -0.25 11 1 -0.07 -0.26 0.04 0.00 -0.01 -0.01 -0.00 -0.03 0.05 12 1 -0.07 -0.26 -0.04 -0.00 0.01 -0.01 -0.00 -0.03 -0.05 13 1 -0.40 0.14 -0.04 -0.25 0.19 -0.27 0.25 -0.19 0.25 14 1 -0.20 0.01 -0.03 0.22 -0.34 -0.19 -0.22 0.32 0.17 15 1 -0.09 0.32 0.08 0.05 0.07 0.35 -0.05 -0.08 -0.37 4 5 6 A A B Frequencies -- 246.3618 273.3864 381.0955 Red. masses -- 2.7603 3.8558 3.2272 Frc consts -- 0.0987 0.1698 0.2762 IR Inten -- 1.0363 3.9203 0.0043 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 0.18 -0.02 0.15 0.11 -0.01 -0.02 -0.13 2 6 -0.04 0.01 -0.09 0.10 -0.01 0.00 0.04 0.05 0.13 3 8 -0.12 0.05 -0.06 0.20 -0.11 -0.08 -0.08 -0.08 0.14 4 8 0.12 -0.05 -0.06 -0.20 0.11 -0.08 -0.08 -0.08 -0.14 5 6 0.04 -0.01 -0.09 -0.10 0.01 0.00 0.04 0.05 -0.13 6 8 -0.00 0.00 -0.09 0.00 0.00 -0.07 0.12 0.13 0.00 7 6 -0.07 -0.02 0.18 0.02 -0.15 0.11 -0.01 -0.02 0.13 8 1 -0.31 -0.16 0.16 -0.03 -0.13 0.09 -0.25 -0.23 0.15 9 1 -0.06 0.01 0.37 -0.08 -0.39 0.23 -0.04 -0.07 0.32 10 1 0.06 0.06 0.28 0.31 -0.13 0.13 0.20 0.13 0.31 11 1 0.04 -0.03 -0.21 -0.10 0.05 0.13 0.03 0.03 -0.13 12 1 -0.04 0.03 -0.21 0.10 -0.05 0.13 0.03 0.03 0.13 13 1 -0.06 -0.06 0.28 -0.31 0.13 0.13 0.20 0.13 -0.31 14 1 0.31 0.16 0.16 0.03 0.13 0.09 -0.25 -0.23 -0.15 15 1 0.06 -0.01 0.37 0.08 0.39 0.23 -0.04 -0.07 -0.32 7 8 9 A B B Frequencies -- 478.6098 521.1890 686.5857 Red. masses -- 3.4189 2.9838 7.3149 Frc consts -- 0.4614 0.4775 2.0316 IR Inten -- 4.6054 10.8955 3.2320 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.20 -0.08 -0.06 -0.14 0.05 -0.06 -0.11 0.07 2 6 0.13 0.07 -0.02 -0.14 0.03 0.06 0.15 -0.09 0.18 3 8 -0.09 0.08 0.07 0.07 0.09 -0.03 0.03 0.26 0.22 4 8 0.09 -0.08 0.07 0.07 0.09 0.03 0.03 0.26 -0.22 5 6 -0.13 -0.07 -0.02 -0.14 0.03 -0.06 0.15 -0.09 -0.18 6 8 0.00 -0.00 0.06 0.15 0.08 -0.00 -0.15 -0.19 -0.00 7 6 -0.10 -0.20 -0.08 -0.06 -0.14 -0.05 -0.06 -0.11 -0.07 8 1 0.06 -0.18 -0.05 0.12 -0.16 -0.01 -0.27 -0.15 -0.12 9 1 -0.19 -0.41 -0.17 -0.20 -0.47 -0.14 0.05 0.17 0.01 10 1 0.01 -0.20 -0.08 0.18 -0.10 -0.01 -0.24 -0.12 -0.08 11 1 -0.16 -0.18 -0.14 -0.19 -0.11 -0.11 0.14 -0.14 -0.09 12 1 0.16 0.18 -0.14 -0.19 -0.11 0.11 0.14 -0.14 0.09 13 1 -0.01 0.20 -0.08 0.18 -0.10 0.01 -0.24 -0.12 0.08 14 1 -0.06 0.18 -0.05 0.12 -0.16 0.01 -0.27 -0.15 0.12 15 1 0.19 0.41 -0.17 -0.20 -0.47 0.14 0.05 0.17 -0.01 10 11 12 A A B Frequencies -- 705.6115 837.9976 861.9899 Red. masses -- 4.3255 3.1024 3.0662 Frc consts -- 1.2689 1.2836 1.3423 IR Inten -- 2.5086 3.8589 4.6694 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.11 -0.01 -0.02 -0.11 0.00 -0.03 -0.00 -0.08 2 6 -0.15 0.17 0.07 0.07 -0.07 -0.04 -0.04 -0.01 -0.16 3 8 0.05 0.02 -0.16 -0.03 0.01 -0.11 0.05 -0.02 0.20 4 8 -0.05 -0.02 -0.16 0.03 -0.01 -0.11 0.05 -0.02 -0.20 5 6 0.15 -0.17 0.07 -0.07 0.07 -0.04 -0.04 -0.01 0.16 6 8 -0.00 -0.00 0.24 0.00 -0.00 0.28 -0.00 0.06 0.00 7 6 -0.05 -0.11 -0.01 0.02 0.11 0.00 -0.03 -0.00 0.08 8 1 -0.24 -0.08 -0.08 0.20 -0.01 0.09 0.37 0.33 0.06 9 1 0.11 0.25 0.07 -0.13 -0.26 -0.02 -0.06 -0.09 -0.20 10 1 -0.35 -0.18 -0.09 0.39 0.22 0.14 -0.13 -0.22 -0.19 11 1 0.16 -0.16 0.09 -0.14 -0.17 -0.16 -0.03 -0.03 -0.12 12 1 -0.16 0.16 0.09 0.14 0.17 -0.16 -0.03 -0.03 0.12 13 1 0.35 0.18 -0.09 -0.39 -0.22 0.14 -0.13 -0.22 0.19 14 1 0.24 0.08 -0.08 -0.20 0.01 0.09 0.37 0.33 -0.06 15 1 -0.11 -0.25 0.07 0.13 0.26 -0.02 -0.06 -0.09 0.20 13 14 15 A B A Frequencies -- 881.4514 898.7954 920.0481 Red. masses -- 2.4238 2.4578 6.3126 Frc consts -- 1.1095 1.1698 3.1483 IR Inten -- 26.8312 36.8884 6.1165 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.08 -0.04 -0.14 0.02 -0.00 -0.04 0.10 2 6 -0.04 -0.03 -0.11 0.07 -0.03 -0.08 0.06 -0.01 0.11 3 8 0.11 0.10 0.09 -0.01 0.01 -0.04 0.14 0.35 -0.08 4 8 -0.11 -0.10 0.09 -0.01 0.01 0.04 -0.14 -0.35 -0.08 5 6 0.04 0.03 -0.11 0.07 -0.03 0.08 -0.06 0.01 0.11 6 8 -0.00 -0.00 0.07 0.02 0.21 -0.00 0.00 -0.00 -0.12 7 6 0.02 -0.00 -0.08 -0.04 -0.14 -0.02 0.00 0.04 0.10 8 1 -0.37 -0.35 -0.05 -0.28 -0.10 -0.10 0.36 0.34 0.08 9 1 0.04 0.07 0.21 0.10 0.21 0.06 -0.02 -0.02 -0.14 10 1 0.14 0.24 0.21 -0.38 -0.19 -0.09 -0.05 -0.13 -0.12 11 1 0.05 0.09 0.00 0.17 0.26 0.05 -0.07 -0.04 -0.04 12 1 -0.05 -0.09 0.00 0.17 0.26 -0.05 0.07 0.04 -0.04 13 1 -0.14 -0.24 0.21 -0.38 -0.19 0.09 0.05 0.13 -0.12 14 1 0.37 0.35 -0.05 -0.28 -0.10 0.10 -0.36 -0.34 0.08 15 1 -0.04 -0.07 0.21 0.10 0.21 -0.06 0.02 0.02 -0.14 16 17 18 B A B Frequencies -- 1091.4135 1113.4489 1124.6324 Red. masses -- 1.8972 2.3085 3.6443 Frc consts -- 1.3315 1.6862 2.7157 IR Inten -- 1.8634 1.0987 208.3135 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.11 -0.02 -0.09 -0.01 -0.06 -0.07 0.02 2 6 -0.01 0.02 0.14 -0.03 0.21 0.01 0.02 0.27 -0.02 3 8 -0.03 -0.00 -0.06 0.03 -0.02 0.03 0.04 -0.07 0.03 4 8 -0.03 -0.00 0.06 -0.03 0.02 0.03 0.04 -0.07 -0.03 5 6 -0.01 0.02 -0.14 0.03 -0.21 0.01 0.02 0.27 0.02 6 8 0.03 -0.01 -0.00 -0.00 0.00 -0.08 0.04 -0.20 -0.00 7 6 0.02 -0.03 0.11 0.02 0.09 -0.01 -0.06 -0.07 -0.02 8 1 0.19 0.36 0.01 0.13 -0.07 0.07 -0.15 -0.02 -0.06 9 1 0.12 0.18 -0.18 -0.06 -0.10 0.04 -0.07 -0.07 -0.06 10 1 -0.26 -0.29 -0.21 0.30 0.16 0.09 -0.18 -0.10 -0.05 11 1 -0.01 0.03 -0.14 -0.09 -0.52 -0.00 0.07 0.42 0.36 12 1 -0.01 0.03 0.14 0.09 0.52 -0.00 0.07 0.42 -0.36 13 1 -0.26 -0.29 0.21 -0.30 -0.16 0.09 -0.18 -0.10 0.05 14 1 0.19 0.36 -0.01 -0.13 0.07 0.07 -0.15 -0.02 0.06 15 1 0.12 0.18 0.18 0.06 0.10 0.04 -0.07 -0.07 0.06 19 20 21 A B A Frequencies -- 1148.9775 1152.6290 1161.2482 Red. masses -- 2.1469 2.2606 2.3138 Frc consts -- 1.6699 1.7695 1.8383 IR Inten -- 7.6669 17.8236 60.4367 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.02 0.04 -0.13 0.03 -0.02 -0.04 -0.00 -0.09 2 6 0.15 0.06 -0.07 0.18 0.00 0.01 0.09 -0.01 0.16 3 8 -0.01 -0.00 0.01 -0.04 -0.01 -0.05 -0.07 0.02 -0.07 4 8 0.01 0.00 0.01 -0.04 -0.01 0.05 0.07 -0.02 -0.07 5 6 -0.15 -0.06 -0.07 0.18 0.00 -0.01 -0.09 0.01 0.16 6 8 0.00 0.00 0.04 -0.04 0.03 0.00 -0.00 0.00 -0.06 7 6 0.13 -0.02 0.04 -0.13 0.03 0.02 0.04 0.00 -0.09 8 1 -0.07 0.15 -0.07 0.23 0.01 0.11 -0.24 -0.25 -0.06 9 1 0.32 0.44 0.10 -0.30 -0.41 -0.21 0.05 0.06 0.25 10 1 -0.19 -0.04 0.01 0.17 -0.08 -0.11 0.06 0.22 0.19 11 1 -0.17 -0.11 -0.18 0.16 -0.05 0.02 -0.09 0.04 0.39 12 1 0.17 0.11 -0.18 0.16 -0.05 -0.02 0.09 -0.04 0.39 13 1 0.19 0.04 0.01 0.17 -0.08 0.11 -0.06 -0.22 0.19 14 1 0.07 -0.15 -0.07 0.23 0.01 -0.11 0.24 0.25 -0.06 15 1 -0.32 -0.44 0.10 -0.30 -0.41 0.21 -0.05 -0.06 0.25 22 23 24 B A B Frequencies -- 1337.6636 1365.1062 1390.4937 Red. masses -- 1.1480 1.2355 1.2434 Frc consts -- 1.2103 1.3565 1.4164 IR Inten -- 6.7877 19.0119 20.7355 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.02 0.01 0.01 0.03 -0.06 -0.01 0.01 2 6 -0.00 -0.01 0.04 0.00 0.00 -0.09 -0.03 -0.07 0.03 3 8 0.02 -0.01 0.01 -0.02 0.02 0.00 0.01 0.01 0.01 4 8 0.02 -0.01 -0.01 0.02 -0.02 0.00 0.01 0.01 -0.01 5 6 -0.00 -0.01 -0.04 -0.00 -0.00 -0.09 -0.03 -0.07 -0.03 6 8 -0.03 0.06 0.00 0.00 -0.00 0.02 0.02 -0.01 -0.00 7 6 0.00 -0.01 0.02 -0.01 -0.01 0.03 -0.06 -0.01 -0.01 8 1 0.01 0.05 -0.00 0.04 0.09 0.00 0.25 0.12 0.03 9 1 0.02 0.04 -0.04 0.02 0.06 -0.11 0.03 0.17 0.04 10 1 0.02 -0.02 -0.01 0.07 -0.05 -0.03 0.25 0.09 0.10 11 1 -0.12 -0.24 0.65 -0.07 -0.07 0.67 0.17 0.50 0.16 12 1 -0.12 -0.24 -0.65 0.07 0.07 0.67 0.17 0.50 -0.16 13 1 0.02 -0.02 0.01 -0.07 0.05 -0.03 0.25 0.09 -0.10 14 1 0.01 0.05 0.00 -0.04 -0.09 0.00 0.25 0.12 -0.03 15 1 0.02 0.04 0.04 -0.02 -0.06 -0.11 0.03 0.17 -0.04 25 26 27 A B A Frequencies -- 1402.3982 1418.4219 1430.2291 Red. masses -- 1.2242 1.3922 1.5017 Frc consts -- 1.4185 1.6503 1.8098 IR Inten -- 0.7227 73.0080 3.9208 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 -0.03 0.05 0.09 -0.03 -0.03 -0.08 0.03 2 6 0.01 0.05 -0.00 -0.04 -0.06 0.02 0.05 0.10 -0.02 3 8 -0.00 -0.00 0.00 0.01 0.01 0.01 -0.01 0.01 -0.00 4 8 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 -0.01 -0.00 5 6 -0.01 -0.05 -0.00 -0.04 -0.06 -0.02 -0.05 -0.10 -0.02 6 8 -0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.02 7 6 -0.07 -0.04 -0.03 0.05 0.09 0.03 0.03 0.08 0.03 8 1 0.32 0.18 0.00 -0.23 -0.25 0.08 -0.10 -0.23 0.10 9 1 0.07 0.26 0.11 -0.11 -0.29 -0.12 -0.08 -0.18 -0.07 10 1 0.28 0.15 0.18 -0.16 -0.16 -0.26 -0.04 -0.13 -0.23 11 1 0.14 0.34 -0.02 0.09 0.32 0.13 0.17 0.51 0.06 12 1 -0.14 -0.34 -0.02 0.09 0.32 -0.13 -0.17 -0.51 0.06 13 1 -0.28 -0.15 0.18 -0.16 -0.16 0.26 0.04 0.13 -0.23 14 1 -0.32 -0.18 0.00 -0.23 -0.25 -0.08 0.10 0.23 0.10 15 1 -0.07 -0.26 0.11 -0.11 -0.29 0.12 0.08 0.18 -0.07 28 29 30 B B A Frequencies -- 1484.4696 1486.0342 1486.3583 Red. masses -- 1.0429 1.0496 1.0564 Frc consts -- 1.3540 1.3656 1.3751 IR Inten -- 5.3566 7.8239 0.6750 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.02 -0.03 0.00 -0.02 -0.02 0.01 0.01 2 6 -0.00 0.02 0.01 -0.01 0.02 -0.02 -0.00 0.04 0.00 3 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 4 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 6 -0.00 0.02 -0.01 -0.01 0.02 0.02 0.00 -0.04 0.00 6 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 7 6 -0.01 0.02 -0.02 -0.03 0.00 0.02 0.02 -0.01 0.01 8 1 0.34 -0.29 0.18 -0.13 -0.24 0.07 -0.25 0.36 -0.19 9 1 0.02 0.10 0.41 0.12 0.30 -0.26 -0.07 -0.22 -0.26 10 1 -0.10 -0.16 -0.22 0.40 -0.18 -0.21 -0.07 0.22 0.28 11 1 -0.03 -0.05 0.01 -0.03 -0.06 -0.05 0.06 0.10 -0.00 12 1 -0.03 -0.05 -0.01 -0.03 -0.06 0.05 -0.06 -0.10 -0.00 13 1 -0.10 -0.16 0.22 0.40 -0.18 0.21 0.07 -0.22 0.28 14 1 0.34 -0.29 -0.18 -0.13 -0.24 -0.07 0.25 -0.36 -0.19 15 1 0.02 0.10 -0.41 0.12 0.30 0.26 0.07 0.22 -0.26 31 32 33 A A B Frequencies -- 1488.4924 3008.0380 3008.9565 Red. masses -- 1.0585 1.0852 1.0853 Frc consts -- 1.3817 5.7851 5.7893 IR Inten -- 3.8319 0.0067 109.5313 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.03 -0.00 0.00 -0.00 0.01 -0.00 0.00 2 6 0.00 -0.01 0.03 0.06 -0.02 -0.00 -0.06 0.02 0.00 3 8 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 4 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 5 6 -0.00 0.01 0.03 -0.06 0.02 -0.00 -0.06 0.02 -0.00 6 8 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 7 6 -0.02 -0.01 0.03 0.00 -0.00 -0.00 0.01 -0.00 -0.00 8 1 -0.26 -0.10 -0.01 -0.01 0.01 0.04 -0.01 0.01 0.03 9 1 0.10 0.23 -0.40 -0.03 0.02 0.00 -0.05 0.02 -0.00 10 1 0.41 -0.09 -0.09 -0.00 0.03 -0.03 -0.00 0.02 -0.02 11 1 -0.01 -0.02 -0.09 0.66 -0.25 0.03 0.66 -0.25 0.03 12 1 0.01 0.02 -0.09 -0.66 0.25 0.03 0.66 -0.25 -0.03 13 1 -0.41 0.09 -0.09 0.00 -0.03 -0.03 -0.00 0.02 0.02 14 1 0.26 0.10 -0.01 0.01 -0.01 0.04 -0.01 0.01 -0.03 15 1 -0.10 -0.23 -0.40 0.03 -0.02 0.00 -0.05 0.02 0.00 34 35 36 B A B Frequencies -- 3046.0214 3046.1836 3116.2743 Red. masses -- 1.0342 1.0343 1.1021 Frc consts -- 5.6534 5.6547 6.3060 IR Inten -- 16.0845 0.4894 4.3878 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.01 0.02 0.03 -0.01 0.00 0.02 0.06 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 8 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 8 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 7 6 -0.02 -0.03 -0.01 -0.02 -0.03 -0.01 0.00 0.02 -0.06 8 1 -0.10 0.13 0.36 -0.10 0.12 0.35 -0.11 0.16 0.42 9 1 0.36 -0.16 0.01 0.37 -0.17 0.01 0.10 -0.04 -0.01 10 1 -0.01 0.33 -0.28 -0.01 0.33 -0.28 0.01 -0.40 0.32 11 1 -0.00 -0.00 -0.00 -0.03 0.01 -0.00 0.01 -0.00 0.00 12 1 -0.00 -0.00 0.00 0.03 -0.01 -0.00 0.01 -0.00 -0.00 13 1 -0.01 0.33 0.28 0.01 -0.33 -0.28 0.01 -0.40 -0.32 14 1 -0.10 0.13 -0.36 0.10 -0.12 0.35 -0.11 0.16 -0.42 15 1 0.36 -0.16 -0.01 -0.37 0.17 0.01 0.10 -0.04 0.01 37 38 39 A A B Frequencies -- 3116.3905 3125.1263 3125.3507 Red. masses -- 1.1019 1.1037 1.1037 Frc consts -- 6.3052 6.3510 6.3516 IR Inten -- 14.6394 0.4373 29.7799 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.02 -0.06 0.05 -0.04 0.02 -0.05 0.04 -0.02 2 6 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.01 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 8 -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 -0.01 0.00 0.00 -0.01 0.00 -0.00 6 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 7 6 0.00 0.02 -0.06 -0.05 0.04 0.02 -0.05 0.04 0.02 8 1 -0.11 0.16 0.42 0.08 -0.11 -0.33 0.08 -0.11 -0.33 9 1 0.10 -0.04 -0.01 0.52 -0.23 0.02 0.52 -0.23 0.02 10 1 0.01 -0.40 0.32 -0.01 -0.15 0.13 -0.01 -0.15 0.13 11 1 0.01 -0.00 0.00 0.06 -0.02 0.00 0.06 -0.02 0.00 12 1 -0.01 0.00 0.00 -0.06 0.02 0.00 0.06 -0.02 -0.00 13 1 -0.01 0.40 0.32 0.01 0.15 0.13 -0.01 -0.15 -0.13 14 1 0.11 -0.16 0.42 -0.08 0.11 -0.33 0.08 -0.11 0.33 15 1 -0.10 0.04 -0.01 -0.52 0.23 0.02 0.52 -0.23 -0.02 ------------------- - 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 8 and mass 15.99491 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 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 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 104.04734 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 299.559426 863.540102 1071.181370 X 0.367005 0.000000 0.930219 Y 0.930219 0.000000 -0.367005 Z -0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.28914 0.10030 0.08086 Rotational constants (GHZ): 6.02465 2.08993 1.68481 Zero-point vibrational energy 322202.3 (Joules/Mol) 77.00819 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 121.64 291.38 307.13 354.46 393.34 (Kelvin) 548.31 688.61 749.87 987.84 1015.22 1205.69 1240.21 1268.21 1293.17 1323.74 1570.30 1602.00 1618.10 1653.12 1658.38 1670.78 1924.60 1964.08 2000.61 2017.74 2040.79 2057.78 2135.82 2138.07 2138.54 2141.61 4327.90 4329.22 4382.55 4382.78 4483.62 4483.79 4496.36 4496.68 Zero-point correction= 0.122720 (Hartree/Particle) Thermal correction to Energy= 0.129859 Thermal correction to Enthalpy= 0.130803 Thermal correction to Gibbs Free Energy= 0.092296 Sum of electronic and zero-point Energies= -382.820393 Sum of electronic and thermal Energies= -382.813254 Sum of electronic and thermal Enthalpies= -382.812310 Sum of electronic and thermal Free Energies= -382.850817 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 81.488 25.899 81.046 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.836 Rotational 0.889 2.981 25.741 Vibrational 79.710 19.938 15.469 Vibration 1 0.601 1.960 3.783 Vibration 2 0.639 1.836 2.110 Vibration 3 0.644 1.820 2.014 Vibration 4 0.661 1.769 1.756 Vibration 5 0.676 1.722 1.575 Vibration 6 0.751 1.510 1.035 Vibration 7 0.835 1.297 0.714 Vibration 8 0.876 1.203 0.607 Q Log10(Q) Ln(Q) Total Bot 0.352305D-42 -42.453081 -97.751832 Total V=0 0.986993D+14 13.994314 32.223099 Vib (Bot) 0.896373D-55 -55.047511 -126.751579 Vib (Bot) 1 0.243422D+01 0.386360 0.889628 Vib (Bot) 2 0.983607D+00 -0.007178 -0.016529 Vib (Bot) 3 0.929134D+00 -0.031922 -0.073503 Vib (Bot) 4 0.793572D+00 -0.100414 -0.231211 Vib (Bot) 5 0.705690D+00 -0.151386 -0.348580 Vib (Bot) 6 0.474072D+00 -0.324156 -0.746396 Vib (Bot) 7 0.349858D+00 -0.456108 -1.050227 Vib (Bot) 8 0.309365D+00 -0.509529 -1.173234 Vib (V=0) 0.251122D+02 1.399884 3.223352 Vib (V=0) 1 0.298504D+01 0.474951 1.093615 Vib (V=0) 2 0.160340D+01 0.205041 0.472124 Vib (V=0) 3 0.155513D+01 0.191765 0.441556 Vib (V=0) 4 0.143795D+01 0.157745 0.363221 Vib (V=0) 5 0.136487D+01 0.135091 0.311058 Vib (V=0) 6 0.118902D+01 0.075188 0.173127 Vib (V=0) 7 0.111025D+01 0.045419 0.104582 Vib (V=0) 8 0.108797D+01 0.036616 0.084312 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417158D+08 7.620300 17.546390 Rotational 0.942171D+05 4.974130 11.453357 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000173637 0.000274607 -0.000051418 2 6 -0.000003259 -0.000157283 -0.000045564 3 8 -0.000045866 0.000037921 0.000059188 4 8 -0.000020726 -0.000003487 -0.000081260 5 6 0.000094698 0.000110002 0.000075871 6 8 0.000005307 -0.000002744 0.000001759 7 6 -0.000152431 -0.000285572 0.000058447 8 1 -0.000024027 0.000067333 -0.000015763 9 1 0.000089071 0.000145318 -0.000054509 10 1 0.000050502 0.000023913 -0.000004614 11 1 -0.000026525 -0.000053357 -0.000014590 12 1 0.000021049 0.000056189 0.000012775 13 1 0.000002660 -0.000051401 0.000022234 14 1 -0.000069012 -0.000019225 -0.000015074 15 1 -0.000095077 -0.000142212 0.000052519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000285572 RMS 0.000091014 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000179115 RMS 0.000038423 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 --- 0.00193 0.00199 0.00368 0.02271 0.04158 Eigenvalues --- 0.04249 0.04292 0.04380 0.04383 0.05108 Eigenvalues --- 0.06953 0.07153 0.09230 0.09286 0.11122 Eigenvalues --- 0.11910 0.12559 0.12574 0.14708 0.14742 Eigenvalues --- 0.15505 0.17112 0.19104 0.21651 0.22893 Eigenvalues --- 0.24105 0.29087 0.30163 0.30332 0.32857 Eigenvalues --- 0.32937 0.33713 0.33834 0.33946 0.33947 Eigenvalues --- 0.34590 0.34648 0.35764 0.37232 Angle between quadratic step and forces= 65.20 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00047687 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 1.93D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84863 -0.00001 0.00000 -0.00005 -0.00005 2.84858 R2 2.06218 0.00004 0.00000 0.00014 0.00014 2.06232 R3 2.06098 0.00007 0.00000 0.00022 0.00022 2.06120 R4 2.06037 -0.00018 0.00000 -0.00058 -0.00058 2.05979 R5 2.68811 -0.00003 0.00000 -0.00007 -0.00007 2.68804 R6 2.69342 0.00002 0.00000 0.00018 0.00018 2.69359 R7 2.07167 -0.00005 0.00000 -0.00017 -0.00017 2.07150 R8 2.74732 -0.00005 0.00000 -0.00031 -0.00031 2.74701 R9 2.68811 -0.00003 0.00000 -0.00007 -0.00007 2.68804 R10 2.69342 0.00002 0.00000 0.00018 0.00018 2.69359 R11 2.84863 -0.00001 0.00000 -0.00005 -0.00005 2.84858 R12 2.07167 -0.00005 0.00000 -0.00017 -0.00017 2.07150 R13 2.06098 0.00007 0.00000 0.00022 0.00022 2.06120 R14 2.06037 -0.00018 0.00000 -0.00058 -0.00058 2.05979 R15 2.06218 0.00004 0.00000 0.00014 0.00014 2.06232 A1 1.92283 -0.00006 0.00000 -0.00052 -0.00052 1.92232 A2 1.90567 -0.00001 0.00000 -0.00010 -0.00010 1.90557 A3 1.92399 0.00003 0.00000 0.00033 0.00033 1.92432 A4 1.89461 0.00001 0.00000 -0.00026 -0.00026 1.89434 A5 1.91178 0.00002 0.00000 0.00030 0.00030 1.91207 A6 1.90459 0.00000 0.00000 0.00024 0.00024 1.90484 A7 1.90634 0.00001 0.00000 0.00000 0.00000 1.90634 A8 1.96110 -0.00000 0.00000 -0.00002 -0.00002 1.96107 A9 1.96374 0.00003 0.00000 0.00032 0.00032 1.96406 A10 1.82539 -0.00002 0.00000 -0.00015 -0.00015 1.82524 A11 1.90701 -0.00001 0.00000 0.00001 0.00001 1.90702 A12 1.89471 -0.00001 0.00000 -0.00019 -0.00019 1.89452 A13 1.75440 0.00002 0.00000 0.00010 0.00010 1.75450 A14 1.75440 0.00002 0.00000 0.00010 0.00010 1.75450 A15 1.82539 -0.00002 0.00000 -0.00015 -0.00015 1.82524 A16 1.90634 0.00001 0.00000 0.00000 0.00000 1.90634 A17 1.90701 -0.00001 0.00000 0.00001 0.00001 1.90702 A18 1.96110 -0.00000 0.00000 -0.00002 -0.00002 1.96107 A19 1.89471 -0.00001 0.00000 -0.00019 -0.00019 1.89452 A20 1.96374 0.00003 0.00000 0.00032 0.00032 1.96406 A21 1.85361 0.00000 0.00000 0.00003 0.00003 1.85364 A22 1.90567 -0.00001 0.00000 -0.00010 -0.00010 1.90557 A23 1.92399 0.00003 0.00000 0.00033 0.00033 1.92432 A24 1.92283 -0.00006 0.00000 -0.00052 -0.00052 1.92232 A25 1.90459 0.00000 0.00000 0.00024 0.00024 1.90484 A26 1.89461 0.00001 0.00000 -0.00026 -0.00026 1.89434 A27 1.91178 0.00002 0.00000 0.00030 0.00030 1.91207 D1 1.09920 0.00002 0.00000 -0.00031 -0.00031 1.09889 D2 3.11657 0.00000 0.00000 -0.00051 -0.00051 3.11607 D3 -1.02170 0.00001 0.00000 -0.00054 -0.00054 -1.02224 D4 -3.10484 -0.00001 0.00000 -0.00100 -0.00100 -3.10585 D5 -1.08747 -0.00002 0.00000 -0.00120 -0.00120 -1.08867 D6 1.05744 -0.00002 0.00000 -0.00123 -0.00123 1.05621 D7 -1.01274 0.00001 0.00000 -0.00056 -0.00056 -1.01331 D8 1.00463 -0.00001 0.00000 -0.00076 -0.00076 1.00387 D9 -3.13364 -0.00000 0.00000 -0.00079 -0.00079 -3.13444 D10 2.78540 -0.00002 0.00000 -0.00007 -0.00007 2.78533 D11 0.68277 -0.00001 0.00000 0.00004 0.00004 0.68281 D12 -1.34288 0.00002 0.00000 0.00033 0.00033 -1.34255 D13 -2.33333 0.00001 0.00000 0.00012 0.00012 -2.33321 D14 -0.26760 0.00001 0.00000 0.00002 0.00002 -0.26758 D15 1.76658 -0.00002 0.00000 -0.00013 -0.00013 1.76645 D16 -0.84075 -0.00001 0.00000 -0.00017 -0.00017 -0.84091 D17 0.68277 -0.00001 0.00000 0.00004 0.00004 0.68281 D18 2.78540 -0.00002 0.00000 -0.00007 -0.00007 2.78533 D19 -1.34288 0.00002 0.00000 0.00033 0.00033 -1.34255 D20 -0.26760 0.00001 0.00000 0.00002 0.00002 -0.26758 D21 -2.33333 0.00001 0.00000 0.00012 0.00012 -2.33321 D22 1.76658 -0.00002 0.00000 -0.00013 -0.00013 1.76645 D23 -3.10484 -0.00001 0.00000 -0.00100 -0.00100 -3.10585 D24 -1.01274 0.00001 0.00000 -0.00056 -0.00056 -1.01331 D25 1.09920 0.00002 0.00000 -0.00031 -0.00031 1.09889 D26 -1.08747 -0.00002 0.00000 -0.00120 -0.00120 -1.08867 D27 1.00463 -0.00001 0.00000 -0.00076 -0.00076 1.00387 D28 3.11657 0.00000 0.00000 -0.00051 -0.00051 3.11607 D29 1.05744 -0.00002 0.00000 -0.00123 -0.00123 1.05621 D30 -3.13364 -0.00000 0.00000 -0.00079 -0.00079 -3.13444 D31 -1.02170 0.00001 0.00000 -0.00054 -0.00054 -1.02224 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.001836 0.001800 NO RMS Displacement 0.000477 0.001200 YES Predicted change in Energy=-2.683574D-07 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5074 -DE/DX = 0.0 ! ! R2 R(1,13) 1.0913 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0907 -DE/DX = 0.0001 ! ! R4 R(1,15) 1.09 -DE/DX = -0.0002 ! ! R5 R(2,3) 1.4225 -DE/DX = 0.0 ! ! R6 R(2,6) 1.4254 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0962 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4537 -DE/DX = -0.0001 ! ! R9 R(4,5) 1.4225 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4254 -DE/DX = 0.0 ! ! R11 R(5,7) 1.5074 -DE/DX = 0.0 ! ! R12 R(5,11) 1.0962 -DE/DX = 0.0 ! ! R13 R(7,8) 1.0907 -DE/DX = 0.0001 ! ! R14 R(7,9) 1.09 -DE/DX = -0.0002 ! ! R15 R(7,10) 1.0913 -DE/DX = 0.0 ! ! A1 A(2,1,13) 110.1407 -DE/DX = -0.0001 ! ! A2 A(2,1,14) 109.1813 -DE/DX = 0.0 ! ! A3 A(2,1,15) 110.2557 -DE/DX = 0.0 ! ! A4 A(13,1,14) 108.5379 -DE/DX = 0.0 ! ! A5 A(13,1,15) 109.5538 -DE/DX = 0.0 ! ! A6 A(14,1,15) 109.1391 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.2252 -DE/DX = 0.0 ! ! A8 A(1,2,6) 112.3612 -DE/DX = 0.0 ! ! A9 A(1,2,12) 112.5325 -DE/DX = 0.0 ! ! A10 A(3,2,6) 104.5783 -DE/DX = 0.0 ! ! A11 A(3,2,12) 109.2643 -DE/DX = 0.0 ! ! A12 A(6,2,12) 108.5481 -DE/DX = 0.0 ! ! A13 A(2,3,4) 100.5254 -DE/DX = 0.0 ! ! A14 A(3,4,5) 100.5254 -DE/DX = 0.0 ! ! A15 A(4,5,6) 104.5783 -DE/DX = 0.0 ! ! A16 A(4,5,7) 109.2252 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.2643 -DE/DX = 0.0 ! ! A18 A(6,5,7) 112.3612 -DE/DX = 0.0 ! ! A19 A(6,5,11) 108.5481 -DE/DX = 0.0 ! ! A20 A(7,5,11) 112.5325 -DE/DX = 0.0 ! ! A21 A(2,6,5) 106.2055 -DE/DX = 0.0 ! ! A22 A(5,7,8) 109.1813 -DE/DX = 0.0 ! ! A23 A(5,7,9) 110.2557 -DE/DX = 0.0 ! ! A24 A(5,7,10) 110.1407 -DE/DX = -0.0001 ! ! A25 A(8,7,9) 109.1391 -DE/DX = 0.0 ! ! A26 A(8,7,10) 108.5379 -DE/DX = 0.0 ! ! A27 A(9,7,10) 109.5538 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 62.9617 -DE/DX = 0.0 ! ! D2 D(13,1,2,6) 178.5374 -DE/DX = 0.0 ! ! D3 D(13,1,2,12) -58.5701 -DE/DX = 0.0 ! ! D4 D(14,1,2,3) -177.9519 -DE/DX = 0.0 ! ! D5 D(14,1,2,6) -62.3762 -DE/DX = 0.0 ! ! D6 D(14,1,2,12) 60.5163 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) -58.0582 -DE/DX = 0.0 ! ! D8 D(15,1,2,6) 57.5175 -DE/DX = 0.0 ! ! D9 D(15,1,2,12) -179.5899 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) 159.5875 -DE/DX = 0.0 ! ! D11 D(6,2,3,4) 39.1224 -DE/DX = 0.0 ! ! D12 D(12,2,3,4) -76.9224 -DE/DX = 0.0 ! ! D13 D(1,2,6,5) -133.6833 -DE/DX = 0.0 ! ! D14 D(3,2,6,5) -15.3311 -DE/DX = 0.0 ! ! D15 D(12,2,6,5) 101.2102 -DE/DX = 0.0 ! ! D16 D(2,3,4,5) -48.1808 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 39.1224 -DE/DX = 0.0 ! ! D18 D(3,4,5,7) 159.5875 -DE/DX = 0.0 ! ! D19 D(3,4,5,11) -76.9224 -DE/DX = 0.0 ! ! D20 D(4,5,6,2) -15.3311 -DE/DX = 0.0 ! ! D21 D(7,5,6,2) -133.6833 -DE/DX = 0.0 ! ! D22 D(11,5,6,2) 101.2102 -DE/DX = 0.0 ! ! D23 D(4,5,7,8) -177.9519 -DE/DX = 0.0 ! ! D24 D(4,5,7,9) -58.0582 -DE/DX = 0.0 ! ! D25 D(4,5,7,10) 62.9617 -DE/DX = 0.0 ! ! D26 D(6,5,7,8) -62.3762 -DE/DX = 0.0 ! ! D27 D(6,5,7,9) 57.5175 -DE/DX = 0.0 ! ! D28 D(6,5,7,10) 178.5374 -DE/DX = 0.0 ! ! D29 D(11,5,7,8) 60.5163 -DE/DX = 0.0 ! ! D30 D(11,5,7,9) -179.5899 -DE/DX = 0.0 ! ! D31 D(11,5,7,10) -58.5701 -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 0.564254D+00 0.143419D+01 0.478395D+01 x -0.480809D+00 -0.122209D+01 -0.407647D+01 y 0.248614D+00 0.631915D+00 0.210784D+01 z -0.159362D+00 -0.405057D+00 -0.135113D+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 0.621001D+02 0.920229D+01 0.102389D+02 aniso 0.234623D+02 0.347676D+01 0.386842D+01 xx 0.546043D+02 0.809152D+01 0.900303D+01 yx -0.797207D+00 -0.118134D+00 -0.131442D+00 yy 0.600431D+02 0.889747D+01 0.989977D+01 zx -0.186293D+00 -0.276058D-01 -0.307156D-01 zy 0.103433D+02 0.153272D+01 0.170539D+01 zz 0.716531D+02 0.106179D+02 0.118140D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00000000 -0.00000000 -0.00000000 6 -2.42735783 -1.25512626 -0.80453550 8 -2.08050296 -2.38821630 -3.21736185 8 -4.13855712 -4.20815145 -3.21736185 6 -3.79170225 -5.34124149 -0.80453550 8 -3.10953004 -3.29818388 0.81257565 6 -6.21906009 -6.59636775 0.00000000 1 -5.97333817 -7.40360076 1.88032757 1 -7.75052733 -5.21902981 0.05153157 1 -6.70162348 -8.11558026 -1.30833084 1 -2.20410731 -6.66909454 -0.89488050 1 -4.01495277 0.07272679 -0.89488050 1 0.48256340 1.51921251 -1.30833084 1 -0.24572191 0.80723300 1.88032757 1 1.53146724 -1.37733794 0.05153157 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.564254D+00 0.143419D+01 0.478395D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.564254D+00 0.143419D+01 0.478395D+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 0.621001D+02 0.920229D+01 0.102389D+02 aniso 0.234623D+02 0.347676D+01 0.386842D+01 xx 0.622241D+02 0.922067D+01 0.102594D+02 yx 0.115459D+02 0.171093D+01 0.190366D+01 yy 0.691215D+02 0.102428D+02 0.113966D+02 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.549548D+02 0.814346D+01 0.906082D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C4H8O3\ESSELMAN\08-Jul- 2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\C4H8O3 trans ozonide from trans-2-butene C2\\0,1\C,0.,0., 0.\C,0.,0.,1.50742938\O,1.3431576585,0.,1.9758251942\O,1.1526571487,0. 4984375357,3.3281768839\C,0.3198335236,1.6235832501,3.0753546833\O,-0. 5692703218,1.1888361006,2.0497066529\C,-0.4057280981,1.9987530896,4.34 23003256\H,-1.0721368089,2.8377412409,4.138688978\H,-0.9939135615,1.15 49865571,4.7040281133\H,0.3088073549,2.3011761496,5.1096527165\H,0.930 7391403,2.4447733876,2.682580817\H,-0.5294289606,-0.8633196867,1.92720 82729\H,0.4653685299,-0.9125220161,-0.3762791705\H,-1.0293443258,0.037 8434998,-0.3584374383\H,0.5417122731,0.8677966615,-0.3771310921\\Versi on=ES64L-G16RevC.01\State=1-A\HF=-382.9431129\RMSD=9.623e-10\RMSF=9.10 1e-05\ZeroPoint=0.1227204\Thermal=0.1298591\ETot=-382.8132539\HTot=-38 2.8123097\GTot=-382.8508172\Dipole=-0.4808092,0.2486144,-0.1593618\Dip oleDeriv=0.0580698,-0.0261029,-0.0494068,-0.0092143,0.074979,0.0019755 ,-0.0145787,-0.0258573,-0.1434087,0.650787,0.0167024,0.1078218,-0.0241 383,0.8922818,0.3330643,0.0624959,0.2102289,0.810221,-0.4624066,0.0329 967,-0.0684553,0.0730787,-0.3445591,-0.0551789,0.0056011,-0.0890471,-0 .2698981,-0.3489321,0.084736,-0.0828209,0.0531779,-0.3913613,-0.034899 3,-0.1435792,0.0246865,-0.3365705,0.6671249,0.0392223,0.1459932,0.0031 432,0.8621625,0.3251692,0.0713194,0.2159307,0.8240023,-0.5590096,-0.00 45956,-0.1775879,0.0365958,-0.8574175,-0.4878289,-0.1133267,-0.3635507 ,-0.8407388,0.0276237,0.0527401,0.1106777,0.0338172,0.0201009,-0.07175 56,0.0726761,-0.0500604,-0.0580847,0.0213305,0.0856128,0.0180472,0.075 8688,-0.0183896,0.0121407,-0.021702,0.0333442,0.0362024,0.0288184,-0.0 486226,0.0447133,-0.0815707,-0.0318199,0.0533607,0.0270499,-0.000043,0 .0393836,-0.0131851,-0.0417531,-0.0880287,-0.0281926,0.0707933,-0.0339 339,-0.0423246,-0.0523048,-0.0290747,-0.0599055,-0.1073402,0.0285365,- 0.0533202,-0.1375584,-0.0373711,0.0537029,0.0587384,-0.0440778,-0.0352 929,-0.0848371,-0.0185887,-0.077716,-0.1431603,-0.0168715,0.0516289,0. 0714875,-0.0630885,0.0570316,0.0703954,0.0455111,0.0615307,-0.0523632, -0.0612119,0.0071328,-0.0286731,0.023865,-0.0696865,-0.0026677,-0.0587 143,0.0058348,0.0878057,0.0130211,-0.020902,-0.0119282,0.0210241,0.037 6324,-0.0664863,0.0423018,-0.0688951,-0.0314938,0.0603194,0.0048063,0. 0070483,0.0302435\Polar=54.604293,-0.7972067,60.0430736,-0.186293,10.3 433325,71.6530785\Quadrupole=-3.3916396,1.0546648,2.3369748,1.9882383, -0.799331,2.9549839\PG=C02 [C2(O1),X(C4H8O2)]\NImag=0\\0.57501355,0.00 428154,0.58230032,0.00063629,-0.00165821,0.48006095,-0.08017472,-0.002 00516,0.00635737,0.42902939,-0.00496990,-0.07977434,0.01051240,0.10894 336,0.52546102,0.00985479,0.02006430,-0.20041956,-0.01749175,-0.019467 67,0.56571900,0.00034134,-0.00279922,-0.01233093,-0.17434753,-0.010993 04,0.01562072,0.33762321,-0.00312542,0.00212739,-0.00191242,-0.0241966 9,-0.06978560,-0.01013031,-0.04727371,0.14129246,-0.03640692,-0.000967 10,-0.02254768,-0.02040807,-0.00226898,-0.06556038,-0.00655650,0.08597 384,0.26972005,-0.00471908,0.00109342,-0.00147017,-0.00852404,0.003259 26,-0.03220876,-0.04974628,0.02918615,0.05075594,0.17829580,-0.0024782 8,0.00062692,0.00236846,0.01241923,-0.01159398,-0.02182829,-0.00482848 ,-0.05117521,-0.06103121,-0.10176696,0.24024551,-0.01079609,-0.0001420 7,0.00322031,-0.02332704,-0.00764571,-0.05647275,-0.01413761,-0.016202 39,-0.16546026,0.05811689,0.00716549,0.33009441,-0.00675016,0.00559279 ,0.00249402,0.03408404,-0.02420299,-0.00368860,-0.02812207,0.02200057, 0.01544099,-0.07479968,0.03470308,-0.00661452,0.44754267,0.00316312,-0 .00164453,-0.00004662,-0.02464361,-0.01989759,-0.02839468,0.02066233,- 0.02030709,-0.02528229,0.02878886,-0.14742721,0.02084493,0.06959631,0. 56120195,-0.00035368,-0.00193706,0.00068374,0.02293039,-0.04201266,-0. 03404557,0.00794484,-0.04277378,-0.02816161,-0.03127134,0.05069914,-0. 08746662,-0.09626866,0.01139736,0.51146480,0.00384311,-0.00102847,0.00 236642,-0.08854092,0.01728137,-0.01505218,-0.04668814,0.04436956,-0.00 514973,-0.04218562,0.02080418,-0.02102327,-0.11815092,-0.00982597,-0.0 3236389,0.28221129,0.00787692,-0.00878136,-0.01130427,0.02455408,-0.14 755408,-0.02068512,0.04258770,-0.00926645,0.00812301,0.02111277,0.0128 1895,0.00998471,-0.01969318,-0.10274166,-0.03147382,-0.06131532,0.2988 0305,0.01684486,-0.03873308,-0.01594506,-0.00654709,-0.03288372,-0.074 68641,0.01719047,-0.00589884,0.00127755,-0.04566187,0.01956156,-0.0253 1037,-0.04491656,-0.02710304,-0.08988882,0.09586482,0.11184764,0.23094 620,0.00097313,-0.00147131,-0.00041645,-0.00393945,0.00252332,-0.00493 517,-0.00286966,0.00382912,0.00106019,-0.01150988,0.01178499,0.0215554 5,-0.11296050,0.01208010,0.05913314,0.01208119,-0.01284855,-0.02381324 ,0.55569223,-0.00022936,-0.00066469,-0.00025435,0.00209991,-0.00025912 ,-0.00024408,0.00435664,-0.00481628,-0.00487412,0.01704787,-0.01267623 ,-0.02639087,0.00412034,-0.08299199,-0.00900494,0.00423487,-0.00298886 ,-0.01455343,0.01582824,0.57552518,0.00100250,-0.00139970,-0.00066436, -0.00465298,0.00391857,-0.00351238,-0.00187069,0.00498307,0.00681409,0 .00619877,-0.00858277,0.00410715,0.05483801,-0.01452349,-0.16441613,0. 00342345,-0.01730833,-0.02997564,0.03680203,-0.01984285,0.50615741,0.0 0019251,-0.00003678,-0.00003755,-0.00095558,0.00038128,-0.00006040,0.0 0000706,0.00104573,0.00060739,0.00009112,-0.00050139,0.00318831,-0.011 02030,0.01283945,-0.00600261,0.00062843,-0.00129941,-0.00050998,-0.145 37474,0.12519869,-0.02903949,0.15620196,-0.00005638,0.00009489,0.00003 738,0.00066975,-0.00058082,0.00020804,0.00030989,0.00036168,-0.0001965 4,0.00030394,0.00042520,-0.00211252,0.00402158,-0.00838346,0.00258418, -0.00074419,0.00120310,0.00041692,0.12554584,-0.20401981,0.03936180,-0 .13878674,0.21937449,-0.00020572,0.00012959,0.00006032,0.00134371,-0.0 0047745,0.00072241,0.00133282,-0.00222472,-0.00215809,0.00092059,-0.00 039031,-0.00505325,0.01750398,-0.02425317,0.00722819,-0.00047654,0.001 67051,0.00171970,-0.03138746,0.04159739,-0.05601560,0.03177203,-0.0426 1692,0.05917362,-0.00002906,0.00002670,-0.00000031,0.00023471,-0.00039 132,0.00009313,0.00019412,0.00054688,-0.00032118,0.00088065,-0.0009460 5,-0.00063524,-0.01269362,-0.01474900,0.00621786,0.00151389,0.00130046 ,-0.00127983,-0.12321363,-0.11050972,0.04663352,0.01251973,0.01540448, -0.00698820,0.13153109,-0.00000038,0.00002400,-0.00000260,-0.00008114, -0.00001575,0.00007019,-0.00000956,-0.00023172,0.00017824,0.00007879,0 .00142251,-0.00043278,0.00502336,0.00617085,-0.00309248,0.00063740,0.0 0097464,0.00104987,-0.11276306,-0.20963479,0.06802799,-0.01378252,-0.0 1742241,0.00701671,0.12244469,0.22405273,-0.00005433,0.00003460,0.0000 2117,0.00056329,-0.00004634,-0.00025499,-0.00056604,-0.00023158,0.0003 3374,-0.00179875,0.00020837,0.00163855,0.01821930,0.02603730,-0.012489 78,-0.00161344,-0.00001703,0.00335953,0.04519456,0.06495717,-0.0758345 6,0.00281724,0.00378457,-0.00270089,-0.05397787,-0.07350147,0.08055151 ,-0.00015497,0.00030315,0.00003152,0.00080837,0.00000622,0.00106893,0. 00032945,-0.00060481,-0.00062216,0.00013476,0.00027464,-0.00023296,0.0 1206550,0.00383092,0.01040679,-0.00075645,0.00252500,0.00339821,-0.163 10883,-0.04965633,-0.12170566,-0.01259971,-0.00650742,-0.01302802,-0.0 1047078,-0.00270117,-0.01131637,0.17337348,0.00019353,-0.00018451,-0.0 0004905,-0.00052944,0.00081167,-0.00017305,0.00018699,-0.00003462,0.00 028717,0.00016003,0.00040213,0.00010532,-0.00617408,-0.00510865,-0.004 98733,0.00110258,0.00020756,-0.00229989,-0.04895624,-0.06642591,-0.050 56335,0.01562353,0.00834271,0.01865332,-0.01488182,-0.00571180,-0.0185 2383,0.05292918,0.06760606,0.00044407,-0.00059691,-0.00011723,-0.00127 910,0.00197407,-0.00096427,0.00056125,0.00000816,-0.00003994,-0.000335 67,0.00035450,0.00142249,-0.02215707,-0.00643724,-0.01669041,0.0030307 6,-0.00412636,-0.00462903,-0.11862878,-0.05046735,-0.17783581,-0.00270 363,-0.00091696,-0.00384609,0.00772593,0.00223110,0.00925430,0.1327135 0,0.05739897,0.19296083,0.00024924,-0.00040428,0.00014583,-0.00605123, 0.00202409,0.00280159,0.00254556,-0.00183185,-0.00220270,0.00825353,0. 02918031,-0.01000681,-0.12681071,-0.10342742,0.06361738,-0.01549969,-0 .02209544,-0.01252063,-0.00602430,-0.01224459,0.00816304,0.00023478,-0 .00010897,-0.00066106,-0.00046716,0.00112308,0.00253930,0.00042855,0.0 0035540,0.00060206,0.14229987,-0.00030255,-0.00023744,0.00007229,-0.00 124209,0.00057592,0.00045831,-0.00048057,0.00362760,0.00122291,0.00105 633,-0.03562257,0.01664954,-0.09828567,-0.17656110,0.06385775,-0.01485 364,-0.00615775,-0.00634528,0.00489781,0.00903761,-0.00399896,-0.00066 899,0.00050562,0.00082566,0.00161687,0.00034771,-0.00255102,-0.0004753 7,0.00010281,0.00072454,0.10834050,0.20436873,0.00014642,-0.00012647,0 .00001485,-0.00572922,0.00152711,0.00142099,0.00118891,-0.00066898,0.0 0287226,-0.00081680,0.01117710,-0.00214406,0.06261557,0.06822900,-0.08 666297,-0.02348526,-0.02602574,-0.00220244,0.01582209,0.01931138,-0.00 858860,-0.00006250,-0.00056882,0.00086438,0.00249609,-0.00148113,-0.00 383426,-0.00083514,0.00013495,0.00065264,-0.05205169,-0.07047201,0.098 29266,0.00405499,0.00030398,-0.00081396,-0.09733285,-0.09241527,0.0440 7965,-0.04157456,-0.02514316,0.00512325,0.00359568,0.00093738,0.002414 42,-0.00220376,0.00228017,-0.00384892,0.00925736,0.01680971,0.00265260 ,0.00024372,-0.00027282,0.00019798,0.00009509,-0.00004937,-0.00013659, 0.00000514,0.00002838,0.00000901,-0.00004477,0.00001001,0.00004390,0.0 0073647,0.00030230,0.00067639,0.12180898,-0.00097764,0.00289224,0.0004 2285,-0.09488208,-0.19189652,0.08014030,-0.00185268,0.00729329,-0.0006 7765,-0.00026484,0.00180338,-0.00091301,0.00341657,-0.00299405,0.00610 061,-0.00147835,-0.03980988,-0.00551490,-0.00045384,-0.00022572,-0.000 00577,-0.00000174,0.00010279,0.00005961,0.00013412,0.00003616,-0.00013 866,0.00006822,0.00000993,-0.00018011,-0.00101084,-0.00011990,-0.00112 027,0.09715098,0.22141895,0.01627081,0.02496593,-0.01252252,0.04925452 ,0.08383956,-0.10080542,-0.01160729,-0.00978828,0.00476817,-0.00074464 ,0.00142863,0.00364636,0.00135930,-0.00139392,0.00114349,-0.00361562,- 0.01916201,0.00669264,0.00007370,-0.00004624,0.00000864,0.00001277,0.0 0004656,0.00000185,0.00007722,-0.00009449,-0.00010282,0.00002610,0.000 04465,-0.00001866,-0.00033887,-0.00016007,-0.00053228,-0.05025709,-0.0 7862043,0.10173333,-0.09431710,0.09429012,0.04021554,-0.00191276,-0.00 118487,-0.00124117,0.00014630,0.00004566,-0.00052494,0.00006047,0.0000 6819,0.00062862,-0.00011945,-0.00035797,-0.00013992,0.00138007,0.00013 725,-0.00048245,0.00000545,0.00000971,0.00000660,-0.00001176,-0.000005 19,0.00000012,-0.00000858,-0.00000043,0.00000416,-0.00000591,-0.000015 81,-0.00000391,0.00002975,0.00005134,0.00003837,-0.00002384,-0.0001563 0,0.00022878,0.09861087,0.09451369,-0.23343437,-0.07494672,-0.00157838 ,-0.00115412,0.00016315,0.00023636,0.00047798,0.00028357,-0.00043706,0 .00001199,-0.00061251,0.00054132,0.00069439,0.00064789,0.00036217,0.00 125382,-0.00017255,-0.00005918,0.00005500,-0.00009243,-0.00001207,0.00 001697,0.00003408,0.00000430,-0.00000253,0.00000548,0.00001099,-0.0000 2276,-0.00001450,-0.00000348,0.00000571,0.00004661,-0.00021306,0.00035 272,-0.00068112,-0.10480340,0.25071427,0.03857965,-0.07225592,-0.07961 907,0.01510036,-0.02976020,-0.00666669,-0.00030352,0.00026396,0.001335 10,-0.00010775,0.00053105,0.00018243,0.00277540,-0.00040213,0.00008084 ,-0.00198317,-0.00195903,-0.00781181,-0.00068444,-0.00008315,-0.000517 15,-0.00003239,0.00003032,0.00008265,0.00001638,0.00001463,0.00002909, 0.00012451,-0.00008979,-0.00024795,-0.00015578,-0.00006969,-0.00008897 ,-0.00000092,0.00106455,0.00085511,-0.04312068,0.08322581,0.08461523,- 0.28529332,0.00823298,-0.08295101,-0.00069607,-0.00028570,0.00108486,0 .00095362,0.00010836,-0.00019483,0.00054250,0.00037596,0.00093286,-0.0 0033572,-0.00005609,-0.00037100,0.00093001,-0.00011124,0.00022757,0.00 002518,-0.00000321,0.00003443,0.00001051,-0.00001142,-0.00001546,-0.00 000064,0.00000238,-0.00001002,0.00000187,0.00000153,-0.00000220,0.0000 2987,0.00002643,0.00004295,0.00054720,0.00006915,-0.00067669,-0.011693 28,-0.00007056,-0.00383768,0.30822986,0.00843289,-0.04557401,0.0044420 9,0.00005831,-0.00230782,-0.00062480,-0.00030394,0.00019362,-0.0004168 4,0.00019875,0.00062231,-0.00030991,-0.00027903,-0.00002980,0.00016042 ,0.00003382,0.00010580,0.00034511,0.00001579,0.00008495,-0.00000460,-0 .00000590,-0.00001212,-0.00000727,0.00000147,-0.00000483,-0.00001054,0 .00000565,0.00000069,0.00002064,0.00003557,0.00006174,0.00004794,0.000 12070,-0.00007834,-0.00012157,0.02537989,-0.00027276,0.01039366,-0.009 69629,0.04522838,-0.07974959,0.00385703,-0.07454282,-0.03564148,0.0006 4615,-0.00917167,0.00268604,-0.00095326,-0.00568417,-0.00121699,-0.001 03650,-0.00295415,-0.00167288,0.00104362,-0.00044847,0.00128662,0.0012 0433,0.00251541,0.00020166,-0.00009861,0.00023758,0.00005328,-0.000044 64,-0.00007629,-0.00002825,0.00001256,-0.00002535,-0.00001756,0.000050 06,0.00008530,0.00013226,-0.00008124,0.00010812,0.00087596,0.00032910, 0.00113593,0.01166534,0.00083862,0.00386295,0.09033280,-0.00405602,0.0 8129182,-0.11322946,-0.10637945,0.04577337,-0.00168137,0.00002417,0.00 007436,0.00120758,0.00104361,-0.00060072,-0.00036992,-0.00002678,-0.00 006300,0.00027471,-0.00018119,0.00036962,-0.00002361,0.00045925,-0.000 44690,-0.00001990,0.00001976,-0.00003153,-0.00001910,0.00001422,0.0000 2579,0.00000416,0.00000019,-0.00001003,-0.00000055,-0.00000539,-0.0000 1112,0.00004547,0.00001730,-0.00004617,0.00083516,0.00023928,-0.000063 00,0.00785978,0.01150836,-0.00636997,-0.01325158,-0.02399769,0.0110927 9,0.11836861,-0.10632177,-0.21777051,0.07231879,0.00041392,-0.00202888 ,0.00044370,0.00020129,0.00024296,-0.00035400,0.00018270,0.00011630,0. 00001179,-0.00038097,0.00001994,-0.00016529,0.00041998,0.00193311,0.00 028363,0.00004697,0.00000066,0.00003081,0.00000688,-0.00000882,-0.0000 1705,-0.00000206,-0.00000475,-0.00000702,-0.00000886,0.00000469,0.0000 2743,0.00006794,0.00006532,-0.00001067,0.00015008,0.00121494,-0.000257 19,-0.01345818,-0.01869630,0.00909591,0.00141772,0.00198219,-0.0017112 1,0.11726437,0.23292917,0.04378695,0.06876507,-0.07768302,0.01952708,0 .03214487,-0.01530231,0.00084753,-0.00044447,0.00249117,-0.00035943,-0 .00062522,0.00054976,0.00007170,0.00028435,-0.00033068,-0.00120897,-0. 00076849,0.00393856,0.00002272,-0.00000597,0.00003535,-0.00000248,-0.0 0001338,-0.00000291,-0.00002925,0.00000367,0.00005478,-0.00001169,0.00 001185,0.00001384,-0.00006392,-0.00013275,-0.00017232,-0.00101570,-0.0 0094622,-0.00600381,-0.00727446,-0.00872539,0.00390823,-0.00459658,-0. 00985831,0.00366581,-0.04969349,-0.07968961,0.08483755\\-0.00017364,-0 .00027461,0.00005142,0.00000326,0.00015728,0.00004556,0.00004587,-0.00 003792,-0.00005919,0.00002073,0.00000349,0.00008126,-0.00009470,-0.000 11000,-0.00007587,-0.00000531,0.00000274,-0.00000176,0.00015243,0.0002 8557,-0.00005845,0.00002403,-0.00006733,0.00001576,-0.00008907,-0.0001 4532,0.00005451,-0.00005050,-0.00002391,0.00000461,0.00002652,0.000053 36,0.00001459,-0.00002105,-0.00005619,-0.00001277,-0.00000266,0.000051 40,-0.00002223,0.00006901,0.00001922,0.00001507,0.00009508,0.00014221, -0.00005252\\\@ The archive entry for this job was punched. A DANDELION FROM A LOVER MEANS MORE THAN AN ORCHID FROM A FRIEND. Job cpu time: 0 days 0 hours 14 minutes 19.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 54.4 seconds. File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Tue Jul 8 15:17:18 2025.