Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/514254/Gau-31953.inp" -scrdir="/scratch/webmo-13362/514254/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 31954. 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 31-Aug-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=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=1,6=6,7=1,11=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; ------------------------------- C6H12O2 n-butyl acetate (0°) ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O C 1 B1 O 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 1 B4 2 A3 4 D2 0 C 5 B5 4 A4 3 D3 0 C 4 B6 3 A5 6 D4 0 C 2 B7 1 A6 3 D5 0 H 8 B8 2 A7 7 D6 0 H 8 B9 2 A8 9 D7 0 H 8 B10 2 A9 9 D8 0 H 4 B11 3 A10 7 D9 0 H 4 B12 3 A11 7 D10 0 H 7 B13 4 A12 6 D11 0 H 7 B14 4 A13 6 D12 0 H 6 B15 5 A14 7 D13 0 H 6 B16 5 A15 7 D14 0 H 5 B17 6 A16 17 D15 0 H 5 B18 6 A17 18 D16 0 H 5 B19 6 A18 18 D17 0 Variables: B1 1.21161 B2 1.35281 B3 1.4454 B4 6.56668 B5 1.53199 B6 1.5208 B7 1.51177 B8 1.09046 B9 1.09498 B10 1.09498 B11 1.09564 B12 1.09564 B13 1.09812 B14 1.09812 B15 1.09906 B16 1.09906 B17 1.09563 B18 1.09678 B19 1.09678 A1 123.66693 A2 115.90493 A3 66.83958 A4 21.00968 A5 107.77134 A6 125.53067 A7 109.44096 A8 110.15583 A9 110.15583 A10 108.90386 A11 108.90386 A12 109.00339 A13 109.00339 A14 109.44067 A15 109.44067 A16 111.26965 A17 111.17553 A18 111.17553 D1 0. D2 0. D3 180. D4 0. D5 -180. D6 180. D7 120.9276 D8 -120.9276 D9 -121.57843 D10 121.57843 D11 -122.01035 D12 122.01035 D13 122.04775 D14 -122.04775 D15 57.95225 D16 120.0895 D17 -120.0895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2116 estimate D2E/DX2 ! ! R2 R(2,3) 1.3528 estimate D2E/DX2 ! ! R3 R(2,8) 1.5118 estimate D2E/DX2 ! ! R4 R(3,4) 1.4454 estimate D2E/DX2 ! ! R5 R(4,7) 1.5208 estimate D2E/DX2 ! ! R6 R(4,12) 1.0956 estimate D2E/DX2 ! ! R7 R(4,13) 1.0956 estimate D2E/DX2 ! ! R8 R(5,6) 1.532 estimate D2E/DX2 ! ! R9 R(5,18) 1.0956 estimate D2E/DX2 ! ! R10 R(5,19) 1.0968 estimate D2E/DX2 ! ! R11 R(5,20) 1.0968 estimate D2E/DX2 ! ! R12 R(6,7) 1.5346 estimate D2E/DX2 ! ! R13 R(6,16) 1.0991 estimate D2E/DX2 ! ! R14 R(6,17) 1.0991 estimate D2E/DX2 ! ! R15 R(7,14) 1.0981 estimate D2E/DX2 ! ! R16 R(7,15) 1.0981 estimate D2E/DX2 ! ! R17 R(8,9) 1.0905 estimate D2E/DX2 ! ! R18 R(8,10) 1.095 estimate D2E/DX2 ! ! R19 R(8,11) 1.095 estimate D2E/DX2 ! ! A1 A(1,2,3) 123.6669 estimate D2E/DX2 ! ! A2 A(1,2,8) 125.5307 estimate D2E/DX2 ! ! A3 A(3,2,8) 110.8024 estimate D2E/DX2 ! ! A4 A(2,3,4) 115.9049 estimate D2E/DX2 ! ! A5 A(3,4,7) 107.7713 estimate D2E/DX2 ! ! A6 A(3,4,12) 108.9039 estimate D2E/DX2 ! ! A7 A(3,4,13) 108.9039 estimate D2E/DX2 ! ! A8 A(7,4,12) 111.8943 estimate D2E/DX2 ! ! A9 A(7,4,13) 111.8943 estimate D2E/DX2 ! ! A10 A(12,4,13) 107.4089 estimate D2E/DX2 ! ! A11 A(6,5,18) 111.2697 estimate D2E/DX2 ! ! A12 A(6,5,19) 111.1755 estimate D2E/DX2 ! ! A13 A(6,5,20) 111.1755 estimate D2E/DX2 ! ! A14 A(18,5,19) 107.7352 estimate D2E/DX2 ! ! A15 A(18,5,20) 107.7352 estimate D2E/DX2 ! ! A16 A(19,5,20) 107.5729 estimate D2E/DX2 ! ! A17 A(5,6,7) 112.7958 estimate D2E/DX2 ! ! A18 A(5,6,16) 109.4407 estimate D2E/DX2 ! ! A19 A(5,6,17) 109.4407 estimate D2E/DX2 ! ! A20 A(7,6,16) 109.4106 estimate D2E/DX2 ! ! A21 A(7,6,17) 109.4106 estimate D2E/DX2 ! ! A22 A(16,6,17) 106.1231 estimate D2E/DX2 ! ! A23 A(4,7,6) 112.2689 estimate D2E/DX2 ! ! A24 A(4,7,14) 109.0034 estimate D2E/DX2 ! ! A25 A(4,7,15) 109.0034 estimate D2E/DX2 ! ! A26 A(6,7,14) 109.9016 estimate D2E/DX2 ! ! A27 A(6,7,15) 109.9016 estimate D2E/DX2 ! ! A28 A(14,7,15) 106.5929 estimate D2E/DX2 ! ! A29 A(2,8,9) 109.441 estimate D2E/DX2 ! ! A30 A(2,8,10) 110.1558 estimate D2E/DX2 ! ! A31 A(2,8,11) 110.1558 estimate D2E/DX2 ! ! A32 A(9,8,10) 109.8942 estimate D2E/DX2 ! ! A33 A(9,8,11) 109.8942 estimate D2E/DX2 ! ! A34 A(10,8,11) 107.2753 estimate D2E/DX2 ! ! D1 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D2 D(8,2,3,4) 180.0 estimate D2E/DX2 ! ! D3 D(1,2,8,9) 0.0 estimate D2E/DX2 ! ! D4 D(1,2,8,10) 120.9276 estimate D2E/DX2 ! ! D5 D(1,2,8,11) -120.9276 estimate D2E/DX2 ! ! D6 D(3,2,8,9) 180.0 estimate D2E/DX2 ! ! D7 D(3,2,8,10) -59.0724 estimate D2E/DX2 ! ! D8 D(3,2,8,11) 59.0724 estimate D2E/DX2 ! ! D9 D(2,3,4,7) 180.0 estimate D2E/DX2 ! ! D10 D(2,3,4,12) 58.4216 estimate D2E/DX2 ! ! D11 D(2,3,4,13) -58.4216 estimate D2E/DX2 ! ! D12 D(3,4,7,6) 180.0 estimate D2E/DX2 ! ! D13 D(3,4,7,14) 57.9897 estimate D2E/DX2 ! ! D14 D(3,4,7,15) -57.9897 estimate D2E/DX2 ! ! D15 D(12,4,7,6) -60.2993 estimate D2E/DX2 ! ! D16 D(12,4,7,14) 177.6904 estimate D2E/DX2 ! ! D17 D(12,4,7,15) 61.7111 estimate D2E/DX2 ! ! D18 D(13,4,7,6) 60.2993 estimate D2E/DX2 ! ! D19 D(13,4,7,14) -61.7111 estimate D2E/DX2 ! ! D20 D(13,4,7,15) -177.6904 estimate D2E/DX2 ! ! D21 D(18,5,6,7) 180.0 estimate D2E/DX2 ! ! D22 D(18,5,6,16) -57.9523 estimate D2E/DX2 ! ! D23 D(18,5,6,17) 57.9523 estimate D2E/DX2 ! ! D24 D(19,5,6,7) -59.9105 estimate D2E/DX2 ! ! D25 D(19,5,6,16) 62.1372 estimate D2E/DX2 ! ! D26 D(19,5,6,17) 178.0418 estimate D2E/DX2 ! ! D27 D(20,5,6,7) 59.9105 estimate D2E/DX2 ! ! D28 D(20,5,6,16) -178.0418 estimate D2E/DX2 ! ! D29 D(20,5,6,17) -62.1372 estimate D2E/DX2 ! ! D30 D(5,6,7,4) 180.0 estimate D2E/DX2 ! ! D31 D(5,6,7,14) -58.5022 estimate D2E/DX2 ! ! D32 D(5,6,7,15) 58.5022 estimate D2E/DX2 ! ! D33 D(16,6,7,4) 57.9353 estimate D2E/DX2 ! ! D34 D(16,6,7,14) 179.4331 estimate D2E/DX2 ! ! D35 D(16,6,7,15) -63.5625 estimate D2E/DX2 ! ! D36 D(17,6,7,4) -57.9353 estimate D2E/DX2 ! ! D37 D(17,6,7,14) 63.5625 estimate D2E/DX2 ! ! D38 D(17,6,7,15) -179.4331 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= 101 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.211612 3 8 0 1.125907 0.000000 1.961560 4 6 0 2.372221 0.000000 1.229529 5 6 0 6.037456 0.000000 2.582721 6 6 0 4.886062 0.000000 1.572135 7 6 0 3.505929 0.000000 2.243200 8 6 0 -1.230282 0.000000 2.090157 9 1 0 -2.123225 0.000000 1.464252 10 1 0 -1.230313 -0.881768 2.739358 11 1 0 -1.230313 0.881768 2.739358 12 1 0 2.403390 0.883054 0.581716 13 1 0 2.403390 -0.883054 0.581716 14 1 0 3.405654 -0.880407 2.891815 15 1 0 3.405654 0.880407 2.891815 16 1 0 4.973909 0.878461 0.917513 17 1 0 4.973909 -0.878461 0.917513 18 1 0 7.009671 -0.000000 2.077552 19 1 0 5.996981 0.884901 3.229427 20 1 0 5.996981 -0.884901 3.229427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211612 0.000000 3 O 2.261721 1.352807 0.000000 4 C 2.671923 2.372288 1.445396 0.000000 5 C 6.566683 6.191188 4.950672 3.907055 0.000000 6 C 5.132758 4.899344 3.780267 2.537080 1.531990 7 C 4.162149 3.654547 2.396629 1.520797 2.554193 8 C 2.425356 1.511766 2.359695 3.703877 7.284410 9 H 2.579170 2.138203 3.286970 4.501570 8.236971 10 H 3.129739 2.150626 2.633298 4.004416 7.322740 11 H 3.129739 2.150626 2.633298 4.004416 7.322740 12 H 2.625731 2.636823 2.077430 1.095636 4.241491 13 H 2.625731 2.636823 2.077430 1.095636 4.241491 14 H 4.553701 3.898292 2.614907 2.146229 2.792317 15 H 4.553701 3.898292 2.614907 2.146229 2.792317 16 H 5.133546 5.059443 4.082751 2.763663 2.162347 17 H 5.133546 5.059443 4.082751 2.763663 2.162347 18 H 7.311068 7.062956 5.884908 4.714349 1.095627 19 H 6.868481 6.388929 5.110568 4.233383 1.096775 20 H 6.868481 6.388929 5.110568 4.233383 1.096775 6 7 8 9 10 6 C 0.000000 7 C 1.534632 0.000000 8 C 6.138241 4.738683 0.000000 9 H 7.010117 5.682793 1.090461 0.000000 10 H 6.288877 4.843107 1.094978 1.789050 0.000000 11 H 6.288877 4.843107 1.094978 1.789050 1.763536 12 H 2.815027 2.180804 4.032214 4.695625 4.579718 13 H 2.815027 2.180804 4.032214 4.695625 4.226017 14 H 2.169857 1.098123 4.786405 5.777678 4.638474 15 H 2.169857 1.098123 4.786405 5.777678 4.961925 16 H 1.099064 2.164280 6.374855 7.172164 6.701485 17 H 1.099064 2.164280 6.374855 7.172164 6.466182 18 H 2.182925 3.507655 8.239963 9.153466 8.313414 19 H 2.182616 2.821530 7.369825 8.356832 7.456210 20 H 2.182616 2.821530 7.369825 8.356832 7.243891 11 12 13 14 15 11 H 0.000000 12 H 4.226017 0.000000 13 H 4.579718 1.766109 0.000000 14 H 4.961925 3.074230 2.518154 0.000000 15 H 4.638474 2.518154 3.074230 1.760814 0.000000 16 H 6.466182 2.592364 3.134209 3.074234 2.521369 17 H 6.701485 3.134209 2.592364 2.521369 3.074234 18 H 8.313414 4.922920 4.922920 3.798300 3.798300 19 H 7.243891 4.463662 4.801035 3.153612 2.613232 20 H 7.456210 4.801035 4.463662 2.613232 3.153612 16 17 18 19 20 16 H 0.000000 17 H 1.756922 0.000000 18 H 2.502341 2.502341 0.000000 19 H 2.528175 3.082381 1.770708 0.000000 20 H 3.082381 2.528175 1.770708 1.769802 0.000000 Stoichiometry C6H12O2 Framework group CS[SG(C6H2O2),X(H10)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.671618 0.509112 0.000000 2 6 0 -2.130390 -0.574897 -0.000000 3 8 0 -0.788058 -0.742920 -0.000000 4 6 0 0.000000 0.468745 0.000000 5 6 0 3.883697 0.895328 0.000000 6 6 0 2.402135 1.285155 0.000000 7 6 0 1.467118 0.068258 0.000000 8 6 0 -2.838657 -1.910484 -0.000000 9 1 0 -3.917151 -1.749376 0.000000 10 1 0 -2.548687 -2.491328 -0.881768 11 1 0 -2.548687 -2.491328 0.881768 12 1 0 -0.261492 1.062256 0.883054 13 1 0 -0.261492 1.062256 -0.883054 14 1 0 1.667140 -0.556840 -0.880407 15 1 0 1.667140 -0.556840 0.880407 16 1 0 2.188310 1.910076 0.878461 17 1 0 2.188310 1.910076 -0.878461 18 1 0 4.527863 1.781584 0.000000 19 1 0 4.136369 0.298651 0.884901 20 1 0 4.136369 0.298651 -0.884901 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9915526 0.7069344 0.6550586 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A' symmetry. There are 42 symmetry adapted cartesian basis functions of A" symmetry. There are 102 symmetry adapted basis functions of A' symmetry. There are 42 symmetry adapted basis functions of A" symmetry. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 375.3451524945 Hartrees. NAtoms= 20 NActive= 20 NUniq= 15 SFac= 1.78D+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= 144 RedAO= T EigKep= 3.38D-03 NBF= 102 42 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 102 42 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=82656483. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -386.334698728 A.U. after 13 cycles NFock= 13 Conv=0.71D-08 -V/T= 2.0094 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.18469 -19.12981 -10.31138 -10.23808 -10.19360 Alpha occ. eigenvalues -- -10.18905 -10.18745 -10.17866 -1.09416 -1.00720 Alpha occ. eigenvalues -- -0.80499 -0.75941 -0.72000 -0.64337 -0.58800 Alpha occ. eigenvalues -- -0.56054 -0.49722 -0.48479 -0.46409 -0.46043 Alpha occ. eigenvalues -- -0.42880 -0.42534 -0.40580 -0.39987 -0.38349 Alpha occ. eigenvalues -- -0.35706 -0.35460 -0.34160 -0.33691 -0.33261 Alpha occ. eigenvalues -- -0.29550 -0.26573 Alpha virt. eigenvalues -- 0.01731 0.08694 0.10799 0.12049 0.12448 Alpha virt. eigenvalues -- 0.13079 0.14172 0.16140 0.16914 0.17261 Alpha virt. eigenvalues -- 0.18336 0.18985 0.19306 0.20548 0.22356 Alpha virt. eigenvalues -- 0.24220 0.25327 0.27077 0.30314 0.36703 Alpha virt. eigenvalues -- 0.49619 0.51795 0.52709 0.53190 0.54466 Alpha virt. eigenvalues -- 0.56519 0.57194 0.57626 0.59887 0.61709 Alpha virt. eigenvalues -- 0.63830 0.66149 0.69046 0.69106 0.69620 Alpha virt. eigenvalues -- 0.76870 0.79459 0.80201 0.84032 0.84483 Alpha virt. eigenvalues -- 0.85197 0.86033 0.89191 0.89962 0.90597 Alpha virt. eigenvalues -- 0.91309 0.92243 0.93580 0.94597 0.96563 Alpha virt. eigenvalues -- 0.97460 0.98856 1.00037 1.03718 1.10046 Alpha virt. eigenvalues -- 1.14737 1.18624 1.23432 1.33236 1.36964 Alpha virt. eigenvalues -- 1.38674 1.40526 1.45701 1.47980 1.49822 Alpha virt. eigenvalues -- 1.55076 1.62031 1.68639 1.70142 1.76833 Alpha virt. eigenvalues -- 1.77025 1.80658 1.82058 1.85648 1.90438 Alpha virt. eigenvalues -- 1.90539 1.93521 1.94389 1.97303 2.00853 Alpha virt. eigenvalues -- 2.01205 2.01590 2.04357 2.12049 2.16469 Alpha virt. eigenvalues -- 2.17065 2.19902 2.26502 2.27525 2.29189 Alpha virt. eigenvalues -- 2.37589 2.38076 2.40387 2.41166 2.48087 Alpha virt. eigenvalues -- 2.56103 2.62370 2.68173 2.68356 2.72692 Alpha virt. eigenvalues -- 2.78930 2.95687 3.03557 3.13996 3.99696 Alpha virt. eigenvalues -- 4.09320 4.13585 4.17394 4.26266 4.37195 Alpha virt. eigenvalues -- 4.45597 4.53275 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.026553 0.570444 -0.079316 0.003022 0.000000 0.000012 2 C 0.570444 4.293031 0.248553 -0.012646 0.000001 -0.000035 3 O -0.079316 0.248553 8.294447 0.186597 -0.000036 0.002197 4 C 0.003022 -0.012646 0.186597 4.851128 0.003211 -0.038460 5 C 0.000000 0.000001 -0.000036 0.003211 5.054750 0.375097 6 C 0.000012 -0.000035 0.002197 -0.038460 0.375097 4.966481 7 C 0.001112 0.005301 -0.037675 0.367945 -0.040842 0.368141 8 C -0.070610 0.367454 -0.101069 0.006119 -0.000000 0.000003 9 H 0.003686 -0.023862 0.003472 -0.000189 0.000000 -0.000000 10 H 0.001140 -0.020812 0.002811 -0.000112 -0.000000 -0.000000 11 H 0.001140 -0.020812 0.002811 -0.000112 -0.000000 -0.000000 12 H 0.006140 -0.004346 -0.034170 0.370623 -0.000064 -0.000488 13 H 0.006140 -0.004346 -0.034170 0.370623 -0.000064 -0.000488 14 H -0.000010 -0.000065 0.002055 -0.034857 -0.003255 -0.035675 15 H -0.000010 -0.000065 0.002055 -0.034857 -0.003255 -0.035675 16 H -0.000002 -0.000002 -0.000012 -0.003209 -0.037591 0.377445 17 H -0.000002 -0.000002 -0.000012 -0.003209 -0.037591 0.377445 18 H 0.000000 -0.000000 0.000000 -0.000122 0.373787 -0.027937 19 H -0.000000 0.000000 -0.000000 0.000049 0.378372 -0.034831 20 H -0.000000 0.000000 -0.000000 0.000049 0.378372 -0.034831 7 8 9 10 11 12 1 O 0.001112 -0.070610 0.003686 0.001140 0.001140 0.006140 2 C 0.005301 0.367454 -0.023862 -0.020812 -0.020812 -0.004346 3 O -0.037675 -0.101069 0.003472 0.002811 0.002811 -0.034170 4 C 0.367945 0.006119 -0.000189 -0.000112 -0.000112 0.370623 5 C -0.040842 -0.000000 0.000000 -0.000000 -0.000000 -0.000064 6 C 0.368141 0.000003 -0.000000 -0.000000 -0.000000 -0.000488 7 C 5.036590 -0.000083 0.000001 -0.000022 -0.000022 -0.039726 8 C -0.000083 5.248910 0.359037 0.356665 0.356665 0.000178 9 H 0.000001 0.359037 0.521259 -0.022509 -0.022509 0.000011 10 H -0.000022 0.356665 -0.022509 0.527388 -0.024740 0.000003 11 H -0.000022 0.356665 -0.022509 -0.024740 0.527388 -0.000017 12 H -0.039726 0.000178 0.000011 0.000003 -0.000017 0.590301 13 H -0.039726 0.000178 0.000011 -0.000017 0.000003 -0.046735 14 H 0.368302 -0.000015 0.000000 0.000002 0.000003 0.005722 15 H 0.368302 -0.000015 0.000000 0.000003 0.000002 -0.006462 16 H -0.040492 -0.000000 0.000000 0.000000 0.000000 0.004641 17 H -0.040492 -0.000000 0.000000 0.000000 0.000000 -0.000535 18 H 0.003941 0.000000 -0.000000 -0.000000 -0.000000 0.000004 19 H -0.004446 0.000000 0.000000 0.000000 0.000000 0.000004 20 H -0.004446 0.000000 0.000000 0.000000 0.000000 0.000004 13 14 15 16 17 18 1 O 0.006140 -0.000010 -0.000010 -0.000002 -0.000002 0.000000 2 C -0.004346 -0.000065 -0.000065 -0.000002 -0.000002 -0.000000 3 O -0.034170 0.002055 0.002055 -0.000012 -0.000012 0.000000 4 C 0.370623 -0.034857 -0.034857 -0.003209 -0.003209 -0.000122 5 C -0.000064 -0.003255 -0.003255 -0.037591 -0.037591 0.373787 6 C -0.000488 -0.035675 -0.035675 0.377445 0.377445 -0.027937 7 C -0.039726 0.368302 0.368302 -0.040492 -0.040492 0.003941 8 C 0.000178 -0.000015 -0.000015 -0.000000 -0.000000 0.000000 9 H 0.000011 0.000000 0.000000 0.000000 0.000000 -0.000000 10 H -0.000017 0.000002 0.000003 0.000000 0.000000 -0.000000 11 H 0.000003 0.000003 0.000002 0.000000 0.000000 -0.000000 12 H -0.046735 0.005722 -0.006462 0.004641 -0.000535 0.000004 13 H 0.590301 -0.006462 0.005722 -0.000535 0.004641 0.000004 14 H -0.006462 0.593401 -0.038378 0.005692 -0.005322 -0.000020 15 H 0.005722 -0.038378 0.593401 -0.005322 0.005692 -0.000020 16 H -0.000535 0.005692 -0.005322 0.604000 -0.039804 -0.002745 17 H 0.004641 -0.005322 0.005692 -0.039804 0.604000 -0.002745 18 H 0.000004 -0.000020 -0.000020 -0.002745 -0.002745 0.571010 19 H 0.000004 -0.000374 0.004568 -0.004455 0.005153 -0.030735 20 H 0.000004 0.004568 -0.000374 0.005153 -0.004455 -0.030735 19 20 1 O -0.000000 -0.000000 2 C 0.000000 0.000000 3 O -0.000000 -0.000000 4 C 0.000049 0.000049 5 C 0.378372 0.378372 6 C -0.034831 -0.034831 7 C -0.004446 -0.004446 8 C 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000004 0.000004 13 H 0.000004 0.000004 14 H -0.000374 0.004568 15 H 0.004568 -0.000374 16 H -0.004455 0.005153 17 H 0.005153 -0.004455 18 H -0.030735 -0.030735 19 H 0.574213 -0.032395 20 H -0.032395 0.574213 Mulliken charges: 1 1 O -0.469439 2 C 0.602209 3 O -0.458538 4 C -0.031594 5 C -0.440892 6 C -0.258399 7 C -0.271663 8 C -0.523417 9 H 0.181590 10 H 0.180201 11 H 0.180201 12 H 0.154914 13 H 0.154914 14 H 0.144690 15 H 0.144690 16 H 0.137237 17 H 0.137237 18 H 0.146314 19 H 0.144873 20 H 0.144873 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.469439 2 C 0.602209 3 O -0.458538 4 C 0.278234 5 C -0.004832 6 C 0.016076 7 C 0.017716 8 C 0.018575 Electronic spatial extent (au): = 1743.6062 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6299 Y= -1.2128 Z= -0.0000 Tot= 2.0316 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.5207 YY= -48.4230 ZZ= -48.1288 XY= 7.0267 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8298 YY= 1.2678 ZZ= 1.5620 XY= 7.0267 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.2394 YYY= -5.1501 ZZZ= -0.0000 XYY= -7.9997 XXY= -18.9690 XXZ= -0.0000 XZZ= -5.5552 YZZ= -1.5820 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1860.2845 YYYY= -397.6954 ZZZZ= -78.7709 XXXY= -210.4216 XXXZ= -0.0000 YYYX= -256.6457 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -356.8709 XXZZ= -312.9197 YYZZ= -75.9164 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -89.0592 N-N= 3.753451524945D+02 E-N=-1.650507761398D+03 KE= 3.827229181620D+02 Symmetry A' KE= 3.644920500129D+02 Symmetry A" KE= 1.823086814904D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000006413 0.000000000 0.000000117 2 6 0.000007195 -0.000000000 0.000011886 3 8 0.000001186 0.000000000 0.000007543 4 6 0.000002276 -0.000000000 0.000015917 5 6 -0.000005714 0.000000000 0.000029915 6 6 -0.000011428 0.000000000 -0.000008053 7 6 0.000009649 0.000000000 0.000008381 8 6 0.000019389 -0.000000000 0.000019267 9 1 -0.000007817 -0.000000000 0.000013939 10 1 -0.000007161 -0.000044753 -0.000023753 11 1 -0.000007161 0.000044753 -0.000023753 12 1 0.000000640 0.000009208 -0.000013297 13 1 0.000000640 -0.000009208 -0.000013297 14 1 -0.000006408 0.000032764 -0.000001380 15 1 -0.000006408 -0.000032764 -0.000001380 16 1 0.000005858 -0.000037710 0.000002224 17 1 0.000005858 0.000037710 0.000002224 18 1 -0.000000197 -0.000000000 0.000001480 19 1 0.000003008 -0.000016952 -0.000013990 20 1 0.000003008 0.000016952 -0.000013990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044753 RMS 0.000015675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045940 RMS 0.000011763 Search for a local minimum. Step number 1 out of a maximum of 101 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 --- 0.00308 0.00343 0.00491 0.00610 0.01023 Eigenvalues --- 0.01091 0.02316 0.03469 0.03592 0.04790 Eigenvalues --- 0.04860 0.05286 0.05460 0.05479 0.05644 Eigenvalues --- 0.07337 0.07386 0.08296 0.08358 0.11268 Eigenvalues --- 0.12168 0.12226 0.13614 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21893 Eigenvalues --- 0.21899 0.21922 0.25000 0.25000 0.25000 Eigenvalues --- 0.29000 0.29240 0.30290 0.31174 0.33786 Eigenvalues --- 0.33786 0.33891 0.33891 0.34041 0.34041 Eigenvalues --- 0.34169 0.34169 0.34170 0.34244 0.34244 Eigenvalues --- 0.34759 0.38855 0.54428 0.99198 RFO step: Lambda=-8.66653515D-08 EMin= 3.07835568D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012957 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.00D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28961 -0.00000 0.00000 -0.00000 -0.00000 2.28961 R2 2.55644 0.00000 0.00000 0.00000 0.00000 2.55644 R3 2.85682 -0.00000 0.00000 -0.00002 -0.00002 2.85681 R4 2.73140 0.00001 0.00000 0.00001 0.00001 2.73142 R5 2.87389 -0.00000 0.00000 -0.00000 -0.00000 2.87389 R6 2.07045 0.00002 0.00000 0.00004 0.00004 2.07050 R7 2.07045 0.00002 0.00000 0.00004 0.00004 2.07050 R8 2.89504 0.00000 0.00000 0.00000 0.00000 2.89505 R9 2.07044 -0.00000 0.00000 -0.00000 -0.00000 2.07043 R10 2.07261 -0.00002 0.00000 -0.00007 -0.00007 2.07254 R11 2.07261 -0.00002 0.00000 -0.00007 -0.00007 2.07254 R12 2.90003 0.00000 0.00000 0.00001 0.00001 2.90004 R13 2.07693 -0.00003 0.00000 -0.00009 -0.00009 2.07684 R14 2.07693 -0.00003 0.00000 -0.00009 -0.00009 2.07684 R15 2.07515 -0.00003 0.00000 -0.00008 -0.00008 2.07507 R16 2.07515 -0.00003 0.00000 -0.00008 -0.00008 2.07507 R17 2.06067 -0.00000 0.00000 -0.00001 -0.00001 2.06067 R18 2.06921 0.00002 0.00000 0.00007 0.00007 2.06927 R19 2.06921 0.00002 0.00000 0.00007 0.00007 2.06927 A1 2.15840 0.00001 0.00000 0.00002 0.00002 2.15842 A2 2.19092 -0.00001 0.00000 -0.00004 -0.00004 2.19088 A3 1.93387 0.00000 0.00000 0.00002 0.00002 1.93388 A4 2.02292 0.00001 0.00000 0.00003 0.00003 2.02295 A5 1.88096 -0.00002 0.00000 -0.00008 -0.00008 1.88088 A6 1.90073 0.00001 0.00000 0.00003 0.00003 1.90076 A7 1.90073 0.00001 0.00000 0.00003 0.00003 1.90076 A8 1.95292 0.00001 0.00000 0.00003 0.00003 1.95296 A9 1.95292 0.00001 0.00000 0.00003 0.00003 1.95296 A10 1.87464 -0.00001 0.00000 -0.00004 -0.00004 1.87460 A11 1.94202 -0.00000 0.00000 -0.00001 -0.00001 1.94201 A12 1.94038 0.00000 0.00000 0.00001 0.00001 1.94039 A13 1.94038 0.00000 0.00000 0.00001 0.00001 1.94039 A14 1.88033 -0.00000 0.00000 -0.00002 -0.00002 1.88031 A15 1.88033 -0.00000 0.00000 -0.00002 -0.00002 1.88031 A16 1.87750 0.00000 0.00000 0.00002 0.00002 1.87752 A17 1.96866 -0.00001 0.00000 0.00001 0.00001 1.96867 A18 1.91010 0.00000 0.00000 0.00001 0.00001 1.91011 A19 1.91010 0.00000 0.00000 0.00001 0.00001 1.91011 A20 1.90957 0.00001 0.00000 0.00009 0.00009 1.90967 A21 1.90957 0.00001 0.00000 0.00009 0.00009 1.90967 A22 1.85220 -0.00001 0.00000 -0.00022 -0.00022 1.85197 A23 1.95946 0.00000 0.00000 0.00006 0.00006 1.95952 A24 1.90247 -0.00000 0.00000 -0.00001 -0.00001 1.90245 A25 1.90247 -0.00000 0.00000 -0.00001 -0.00001 1.90245 A26 1.91814 0.00001 0.00000 0.00008 0.00008 1.91822 A27 1.91814 0.00001 0.00000 0.00008 0.00008 1.91822 A28 1.86040 -0.00001 0.00000 -0.00020 -0.00020 1.86019 A29 1.91011 0.00002 0.00000 0.00004 0.00004 1.91014 A30 1.92258 -0.00002 0.00000 -0.00007 -0.00007 1.92251 A31 1.92258 -0.00002 0.00000 -0.00007 -0.00007 1.92251 A32 1.91802 -0.00001 0.00000 -0.00017 -0.00017 1.91785 A33 1.91802 -0.00001 0.00000 -0.00017 -0.00017 1.91785 A34 1.87231 0.00005 0.00000 0.00045 0.00045 1.87276 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D4 2.11058 -0.00002 0.00000 -0.00023 -0.00023 2.11036 D5 -2.11058 0.00002 0.00000 0.00023 0.00023 -2.11036 D6 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D7 -1.03101 -0.00002 0.00000 -0.00023 -0.00023 -1.03124 D8 1.03101 0.00002 0.00000 0.00023 0.00023 1.03124 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.01965 0.00000 0.00000 -0.00001 -0.00001 1.01964 D11 -1.01965 -0.00000 0.00000 0.00001 0.00001 -1.01964 D12 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D13 1.01211 -0.00001 0.00000 -0.00013 -0.00013 1.01198 D14 -1.01211 0.00001 0.00000 0.00013 0.00013 -1.01198 D15 -1.05242 -0.00000 0.00000 0.00000 0.00000 -1.05242 D16 3.10128 -0.00001 0.00000 -0.00013 -0.00013 3.10115 D17 1.07706 0.00001 0.00000 0.00013 0.00013 1.07719 D18 1.05242 0.00000 0.00000 -0.00000 -0.00000 1.05242 D19 -1.07706 -0.00001 0.00000 -0.00013 -0.00013 -1.07719 D20 -3.10128 0.00001 0.00000 0.00013 0.00013 -3.10115 D21 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D22 -1.01146 0.00001 0.00000 0.00013 0.00013 -1.01133 D23 1.01146 -0.00001 0.00000 -0.00013 -0.00013 1.01133 D24 -1.04564 -0.00000 0.00000 -0.00002 -0.00002 -1.04566 D25 1.08450 0.00001 0.00000 0.00011 0.00011 1.08461 D26 3.10741 -0.00001 0.00000 -0.00015 -0.00015 3.10726 D27 1.04564 0.00000 0.00000 0.00002 0.00002 1.04566 D28 -3.10741 0.00001 0.00000 0.00015 0.00015 -3.10726 D29 -1.08450 -0.00001 0.00000 -0.00011 -0.00011 -1.08461 D30 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D31 -1.02106 0.00000 0.00000 0.00008 0.00008 -1.02098 D32 1.02106 -0.00000 0.00000 -0.00008 -0.00008 1.02098 D33 1.01116 -0.00000 0.00000 -0.00008 -0.00008 1.01108 D34 3.13170 -0.00000 0.00000 -0.00001 -0.00001 3.13169 D35 -1.10937 -0.00001 0.00000 -0.00016 -0.00016 -1.10954 D36 -1.01116 0.00000 0.00000 0.00008 0.00008 -1.01108 D37 1.10937 0.00001 0.00000 0.00016 0.00016 1.10954 D38 -3.13170 0.00000 0.00000 0.00001 0.00001 -3.13169 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000437 0.001800 YES RMS Displacement 0.000130 0.001200 YES Predicted change in Energy=-4.333249D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2116 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3528 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5118 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4454 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5208 -DE/DX = 0.0 ! ! R6 R(4,12) 1.0956 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0956 -DE/DX = 0.0 ! ! R8 R(5,6) 1.532 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0968 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0968 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5346 -DE/DX = 0.0 ! ! R13 R(6,16) 1.0991 -DE/DX = 0.0 ! ! R14 R(6,17) 1.0991 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0981 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0981 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0905 -DE/DX = 0.0 ! ! R18 R(8,10) 1.095 -DE/DX = 0.0 ! ! R19 R(8,11) 1.095 -DE/DX = 0.0 ! ! A1 A(1,2,3) 123.6669 -DE/DX = 0.0 ! ! A2 A(1,2,8) 125.5307 -DE/DX = 0.0 ! ! A3 A(3,2,8) 110.8024 -DE/DX = 0.0 ! ! A4 A(2,3,4) 115.9049 -DE/DX = 0.0 ! ! A5 A(3,4,7) 107.7713 -DE/DX = 0.0 ! ! A6 A(3,4,12) 108.9039 -DE/DX = 0.0 ! ! A7 A(3,4,13) 108.9039 -DE/DX = 0.0 ! ! A8 A(7,4,12) 111.8943 -DE/DX = 0.0 ! ! A9 A(7,4,13) 111.8943 -DE/DX = 0.0 ! ! A10 A(12,4,13) 107.4089 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2697 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1755 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1755 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7352 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7352 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5729 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7958 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.4407 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.4407 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.4106 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.4106 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1231 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.2689 -DE/DX = 0.0 ! ! A24 A(4,7,14) 109.0034 -DE/DX = 0.0 ! ! A25 A(4,7,15) 109.0034 -DE/DX = 0.0 ! ! A26 A(6,7,14) 109.9016 -DE/DX = 0.0 ! ! A27 A(6,7,15) 109.9016 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.5929 -DE/DX = 0.0 ! ! A29 A(2,8,9) 109.441 -DE/DX = 0.0 ! ! A30 A(2,8,10) 110.1558 -DE/DX = 0.0 ! ! A31 A(2,8,11) 110.1558 -DE/DX = 0.0 ! ! A32 A(9,8,10) 109.8942 -DE/DX = 0.0 ! ! A33 A(9,8,11) 109.8942 -DE/DX = 0.0 ! ! A34 A(10,8,11) 107.2753 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(8,2,3,4) 180.0 -DE/DX = 0.0 ! ! D3 D(1,2,8,9) 0.0 -DE/DX = 0.0 ! ! D4 D(1,2,8,10) 120.9276 -DE/DX = 0.0 ! ! D5 D(1,2,8,11) -120.9276 -DE/DX = 0.0 ! ! D6 D(3,2,8,9) 180.0 -DE/DX = 0.0 ! ! D7 D(3,2,8,10) -59.0724 -DE/DX = 0.0 ! ! D8 D(3,2,8,11) 59.0724 -DE/DX = 0.0 ! ! D9 D(2,3,4,7) 180.0 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 58.4216 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -58.4216 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) 180.0 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 57.9897 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -57.9897 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -60.2993 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 177.6904 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 61.7111 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 60.2993 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -61.7111 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -177.6904 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) 180.0 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9523 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.9523 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.9105 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.1372 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.0418 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.9105 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.0418 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.1372 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) 180.0 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.5022 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.5022 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 57.9353 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.4331 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.5625 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -57.9353 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.5625 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.4331 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 6 0 0.000000 -0.000000 1.211612 3 8 0 1.125907 -0.000000 1.961560 4 6 0 2.372221 0.000000 1.229529 5 6 0 6.037456 -0.000000 2.582721 6 6 0 4.886062 0.000000 1.572135 7 6 0 3.505929 -0.000000 2.243200 8 6 0 -1.230282 -0.000000 2.090157 9 1 0 -2.123225 -0.000000 1.464252 10 1 0 -1.230313 -0.881768 2.739358 11 1 0 -1.230313 0.881768 2.739358 12 1 0 2.403390 0.883054 0.581716 13 1 0 2.403390 -0.883054 0.581716 14 1 0 3.405654 -0.880407 2.891815 15 1 0 3.405654 0.880407 2.891815 16 1 0 4.973909 0.878461 0.917513 17 1 0 4.973909 -0.878461 0.917513 18 1 0 7.009671 0.000000 2.077552 19 1 0 5.996981 0.884901 3.229427 20 1 0 5.996981 -0.884901 3.229427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211612 0.000000 3 O 2.261721 1.352807 0.000000 4 C 2.671923 2.372288 1.445396 0.000000 5 C 6.566683 6.191188 4.950672 3.907055 0.000000 6 C 5.132758 4.899344 3.780267 2.537080 1.531990 7 C 4.162149 3.654547 2.396629 1.520797 2.554193 8 C 2.425356 1.511766 2.359695 3.703877 7.284410 9 H 2.579170 2.138203 3.286970 4.501570 8.236971 10 H 3.129739 2.150626 2.633298 4.004416 7.322740 11 H 3.129739 2.150626 2.633298 4.004416 7.322740 12 H 2.625731 2.636823 2.077430 1.095636 4.241491 13 H 2.625731 2.636823 2.077430 1.095636 4.241491 14 H 4.553701 3.898292 2.614907 2.146229 2.792317 15 H 4.553701 3.898292 2.614907 2.146229 2.792317 16 H 5.133546 5.059443 4.082751 2.763663 2.162347 17 H 5.133546 5.059443 4.082751 2.763663 2.162347 18 H 7.311068 7.062956 5.884908 4.714349 1.095627 19 H 6.868481 6.388929 5.110568 4.233383 1.096775 20 H 6.868481 6.388929 5.110568 4.233383 1.096775 6 7 8 9 10 6 C 0.000000 7 C 1.534632 0.000000 8 C 6.138241 4.738683 0.000000 9 H 7.010117 5.682793 1.090461 0.000000 10 H 6.288877 4.843107 1.094978 1.789050 0.000000 11 H 6.288877 4.843107 1.094978 1.789050 1.763536 12 H 2.815027 2.180804 4.032214 4.695625 4.579718 13 H 2.815027 2.180804 4.032214 4.695625 4.226017 14 H 2.169857 1.098123 4.786405 5.777678 4.638474 15 H 2.169857 1.098123 4.786405 5.777678 4.961925 16 H 1.099064 2.164280 6.374855 7.172164 6.701485 17 H 1.099064 2.164280 6.374855 7.172164 6.466182 18 H 2.182925 3.507655 8.239963 9.153466 8.313414 19 H 2.182616 2.821530 7.369825 8.356832 7.456210 20 H 2.182616 2.821530 7.369825 8.356832 7.243891 11 12 13 14 15 11 H 0.000000 12 H 4.226017 0.000000 13 H 4.579718 1.766109 0.000000 14 H 4.961925 3.074230 2.518154 0.000000 15 H 4.638474 2.518154 3.074230 1.760814 0.000000 16 H 6.466182 2.592364 3.134209 3.074234 2.521369 17 H 6.701485 3.134209 2.592364 2.521369 3.074234 18 H 8.313414 4.922920 4.922920 3.798300 3.798300 19 H 7.243891 4.463662 4.801035 3.153612 2.613232 20 H 7.456210 4.801035 4.463662 2.613232 3.153612 16 17 18 19 20 16 H 0.000000 17 H 1.756922 0.000000 18 H 2.502341 2.502341 0.000000 19 H 2.528175 3.082381 1.770708 0.000000 20 H 3.082381 2.528175 1.770708 1.769802 0.000000 Stoichiometry C6H12O2 Framework group CS[SG(C6H2O2),X(H10)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.671618 0.509112 0.000000 2 6 0 -2.130390 -0.574897 -0.000000 3 8 0 -0.788058 -0.742920 -0.000000 4 6 0 0.000000 0.468745 0.000000 5 6 0 3.883697 0.895328 0.000000 6 6 0 2.402135 1.285155 0.000000 7 6 0 1.467118 0.068258 -0.000000 8 6 0 -2.838657 -1.910484 -0.000000 9 1 0 -3.917151 -1.749376 -0.000000 10 1 0 -2.548687 -2.491328 -0.881768 11 1 0 -2.548687 -2.491328 0.881768 12 1 0 -0.261492 1.062256 0.883054 13 1 0 -0.261492 1.062256 -0.883054 14 1 0 1.667140 -0.556840 -0.880407 15 1 0 1.667140 -0.556840 0.880407 16 1 0 2.188310 1.910076 0.878461 17 1 0 2.188310 1.910076 -0.878461 18 1 0 4.527863 1.781584 0.000000 19 1 0 4.136369 0.298651 0.884901 20 1 0 4.136369 0.298651 -0.884901 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9915526 0.7069344 0.6550586 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: O C,1,B1 O,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,1,B4,2,A3,4,D2,0 C,5,B5,4,A4,3,D3,0 C,4,B6,3,A5,6,D4,0 C,2,B7,1,A6,3,D5,0 H,8,B8,2,A7,7,D6,0 H,8,B9,2,A8,9,D7,0 H,8,B10,2,A9,9,D8,0 H,4,B11,3,A10,7,D9,0 H,4,B12,3,A11,7,D10,0 H,7,B13,4,A12,6,D11,0 H,7,B14,4,A13,6,D12,0 H,6,B15,5,A14,7,D13,0 H,6,B16,5,A15,7,D14,0 H,5,B17,6,A16,17,D15,0 H,5,B18,6,A17,18,D16,0 H,5,B19,6,A18,18,D17,0 Variables: B1=1.21161177 B2=1.35280725 B3=1.4453955 B4=6.56668266 B5=1.53199012 B6=1.52079727 B7=1.51176555 B8=1.09046109 B9=1.09497771 B10=1.09497771 B11=1.09563586 B12=1.09563586 B13=1.09812272 B14=1.09812272 B15=1.09906374 B16=1.09906374 B17=1.09562732 B18=1.09677548 B19=1.09677548 A1=123.6669349 A2=115.904934 A3=66.83958012 A4=21.00968137 A5=107.7713409 A6=125.5306685 A7=109.4409575 A8=110.1558317 A9=110.1558317 A10=108.9038625 A11=108.9038625 A12=109.003394 A13=109.003394 A14=109.4406718 A15=109.4406718 A16=111.2696535 A17=111.1755294 A18=111.1755294 D1=0. D2=0. D3=180. D4=0. D5=180. D6=180. D7=120.9276003 D8=-120.9276003 D9=-121.5784266 D10=121.5784266 D11=-122.0103456 D12=122.0103456 D13=122.0477452 D14=-122.0477452 D15=57.9522548 D16=120.08949908 D17=-120.08949908 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\FOpt\RB3LYP\6-31G(d)\C6H12O2\BESSELMAN\31-Aug-20 20\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C6H12O2 n-butyl ac etate (0°)\\0,1\O,0.,0.,0.\C,0.,0.,1.211611769\O,1.1259065458,0.,1. 9615597026\C,2.3722206629,0.,1.2295287711\C,6.0374556849,0.,2.58272142 72\C,4.8860617595,0.,1.5721345896\C,3.505929186,0.,2.2431999791\C,-1.2 302817165,-0.0000000001,2.0901571476\H,-2.1232252966,0.,1.4642520816\H ,-1.2303134486,-0.8817677729,2.7393580214\H,-1.2303134486,0.8817677728 ,2.7393580215\H,2.4033897561,0.8830544275,0.5817160708\H,2.4033897561, -0.8830544274,0.5817160707\H,3.4056538586,-0.880407144,2.8918151491\H, 3.4056538585,0.8804071439,2.8918151492\H,4.9739094016,0.8784611284,0.9 175126054\H,4.9739094017,-0.8784611283,0.9175126053\H,7.0096711563,0., 2.077551861\H,5.9969810646,0.8849009472,3.2294273735\H,5.9969810646,-0 .8849009473,3.2294273735\\Version=ES64L-G16RevC.01\State=1-A'\HF=-386. 3346987\RMSD=7.097e-09\RMSF=1.568e-05\Dipole=0.360591,0.,0.7133449\Qua drupole=2.6797149,1.161314,-3.8410289,0.,-4.3568536,0.\PG=CS [SG(C6H2O 2),X(H10)]\\@ The archive entry for this job was punched. SCIENCE SANS CONSCIENCE N'EST QUE RUINE DE L'AME. -- RABELAIS Job cpu time: 0 days 0 hours 1 minutes 39.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 9.3 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Mon Aug 31 20:29:17 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=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-13362/514254/Gau-31954.chk" ------------------------------- C6H12O2 n-butyl acetate (0°) ------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). O,0,0.,0.,0. C,0,0.,0.,1.211611769 O,0,1.1259065458,0.,1.9615597026 C,0,2.3722206629,0.,1.2295287711 C,0,6.0374556849,0.,2.5827214272 C,0,4.8860617595,0.,1.5721345896 C,0,3.505929186,0.,2.2431999791 C,0,-1.2302817165,-0.0000000001,2.0901571476 H,0,-2.1232252966,0.,1.4642520816 H,0,-1.2303134486,-0.8817677729,2.7393580214 H,0,-1.2303134486,0.8817677728,2.7393580215 H,0,2.4033897561,0.8830544275,0.5817160708 H,0,2.4033897561,-0.8830544274,0.5817160707 H,0,3.4056538586,-0.880407144,2.8918151491 H,0,3.4056538585,0.8804071439,2.8918151492 H,0,4.9739094016,0.8784611284,0.9175126054 H,0,4.9739094017,-0.8784611283,0.9175126053 H,0,7.0096711563,0.,2.077551861 H,0,5.9969810646,0.8849009472,3.2294273735 H,0,5.9969810646,-0.8849009473,3.2294273735 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2116 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.3528 calculate D2E/DX2 analytically ! ! R3 R(2,8) 1.5118 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.4454 calculate D2E/DX2 analytically ! ! R5 R(4,7) 1.5208 calculate D2E/DX2 analytically ! ! R6 R(4,12) 1.0956 calculate D2E/DX2 analytically ! ! R7 R(4,13) 1.0956 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.532 calculate D2E/DX2 analytically ! ! R9 R(5,18) 1.0956 calculate D2E/DX2 analytically ! ! R10 R(5,19) 1.0968 calculate D2E/DX2 analytically ! ! R11 R(5,20) 1.0968 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.5346 calculate D2E/DX2 analytically ! ! R13 R(6,16) 1.0991 calculate D2E/DX2 analytically ! ! R14 R(6,17) 1.0991 calculate D2E/DX2 analytically ! ! R15 R(7,14) 1.0981 calculate D2E/DX2 analytically ! ! R16 R(7,15) 1.0981 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.0905 calculate D2E/DX2 analytically ! ! R18 R(8,10) 1.095 calculate D2E/DX2 analytically ! ! R19 R(8,11) 1.095 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 123.6669 calculate D2E/DX2 analytically ! ! A2 A(1,2,8) 125.5307 calculate D2E/DX2 analytically ! ! A3 A(3,2,8) 110.8024 calculate D2E/DX2 analytically ! ! A4 A(2,3,4) 115.9049 calculate D2E/DX2 analytically ! ! A5 A(3,4,7) 107.7713 calculate D2E/DX2 analytically ! ! A6 A(3,4,12) 108.9039 calculate D2E/DX2 analytically ! ! A7 A(3,4,13) 108.9039 calculate D2E/DX2 analytically ! ! A8 A(7,4,12) 111.8943 calculate D2E/DX2 analytically ! ! A9 A(7,4,13) 111.8943 calculate D2E/DX2 analytically ! ! A10 A(12,4,13) 107.4089 calculate D2E/DX2 analytically ! ! A11 A(6,5,18) 111.2697 calculate D2E/DX2 analytically ! ! A12 A(6,5,19) 111.1755 calculate D2E/DX2 analytically ! ! A13 A(6,5,20) 111.1755 calculate D2E/DX2 analytically ! ! A14 A(18,5,19) 107.7352 calculate D2E/DX2 analytically ! ! A15 A(18,5,20) 107.7352 calculate D2E/DX2 analytically ! ! A16 A(19,5,20) 107.5729 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 112.7958 calculate D2E/DX2 analytically ! ! A18 A(5,6,16) 109.4407 calculate D2E/DX2 analytically ! ! A19 A(5,6,17) 109.4407 calculate D2E/DX2 analytically ! ! A20 A(7,6,16) 109.4106 calculate D2E/DX2 analytically ! ! A21 A(7,6,17) 109.4106 calculate D2E/DX2 analytically ! ! A22 A(16,6,17) 106.1231 calculate D2E/DX2 analytically ! ! A23 A(4,7,6) 112.2689 calculate D2E/DX2 analytically ! ! A24 A(4,7,14) 109.0034 calculate D2E/DX2 analytically ! ! A25 A(4,7,15) 109.0034 calculate D2E/DX2 analytically ! ! A26 A(6,7,14) 109.9016 calculate D2E/DX2 analytically ! ! A27 A(6,7,15) 109.9016 calculate D2E/DX2 analytically ! ! A28 A(14,7,15) 106.5929 calculate D2E/DX2 analytically ! ! A29 A(2,8,9) 109.441 calculate D2E/DX2 analytically ! ! A30 A(2,8,10) 110.1558 calculate D2E/DX2 analytically ! ! A31 A(2,8,11) 110.1558 calculate D2E/DX2 analytically ! ! A32 A(9,8,10) 109.8942 calculate D2E/DX2 analytically ! ! A33 A(9,8,11) 109.8942 calculate D2E/DX2 analytically ! ! A34 A(10,8,11) 107.2753 calculate D2E/DX2 analytically ! ! D1 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(8,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D3 D(1,2,8,9) 0.0 calculate D2E/DX2 analytically ! ! D4 D(1,2,8,10) 120.9276 calculate D2E/DX2 analytically ! ! D5 D(1,2,8,11) -120.9276 calculate D2E/DX2 analytically ! ! D6 D(3,2,8,9) 180.0 calculate D2E/DX2 analytically ! ! D7 D(3,2,8,10) -59.0724 calculate D2E/DX2 analytically ! ! D8 D(3,2,8,11) 59.0724 calculate D2E/DX2 analytically ! ! D9 D(2,3,4,7) 180.0 calculate D2E/DX2 analytically ! ! D10 D(2,3,4,12) 58.4216 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,13) -58.4216 calculate D2E/DX2 analytically ! ! D12 D(3,4,7,6) 180.0 calculate D2E/DX2 analytically ! ! D13 D(3,4,7,14) 57.9897 calculate D2E/DX2 analytically ! ! D14 D(3,4,7,15) -57.9897 calculate D2E/DX2 analytically ! ! D15 D(12,4,7,6) -60.2993 calculate D2E/DX2 analytically ! ! D16 D(12,4,7,14) 177.6904 calculate D2E/DX2 analytically ! ! D17 D(12,4,7,15) 61.7111 calculate D2E/DX2 analytically ! ! D18 D(13,4,7,6) 60.2993 calculate D2E/DX2 analytically ! ! D19 D(13,4,7,14) -61.7111 calculate D2E/DX2 analytically ! ! D20 D(13,4,7,15) -177.6904 calculate D2E/DX2 analytically ! ! D21 D(18,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D22 D(18,5,6,16) -57.9523 calculate D2E/DX2 analytically ! ! D23 D(18,5,6,17) 57.9523 calculate D2E/DX2 analytically ! ! D24 D(19,5,6,7) -59.9105 calculate D2E/DX2 analytically ! ! D25 D(19,5,6,16) 62.1372 calculate D2E/DX2 analytically ! ! D26 D(19,5,6,17) 178.0418 calculate D2E/DX2 analytically ! ! D27 D(20,5,6,7) 59.9105 calculate D2E/DX2 analytically ! ! D28 D(20,5,6,16) -178.0418 calculate D2E/DX2 analytically ! ! D29 D(20,5,6,17) -62.1372 calculate D2E/DX2 analytically ! ! D30 D(5,6,7,4) 180.0 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,14) -58.5022 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,15) 58.5022 calculate D2E/DX2 analytically ! ! D33 D(16,6,7,4) 57.9353 calculate D2E/DX2 analytically ! ! D34 D(16,6,7,14) 179.4331 calculate D2E/DX2 analytically ! ! D35 D(16,6,7,15) -63.5625 calculate D2E/DX2 analytically ! ! D36 D(17,6,7,4) -57.9353 calculate D2E/DX2 analytically ! ! D37 D(17,6,7,14) 63.5625 calculate D2E/DX2 analytically ! ! D38 D(17,6,7,15) -179.4331 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 8 0 0.000000 0.000000 0.000000 2 6 0 0.000000 -0.000000 1.211612 3 8 0 1.125907 -0.000000 1.961560 4 6 0 2.372221 0.000000 1.229529 5 6 0 6.037456 -0.000000 2.582721 6 6 0 4.886062 0.000000 1.572135 7 6 0 3.505929 -0.000000 2.243200 8 6 0 -1.230282 -0.000000 2.090157 9 1 0 -2.123225 -0.000000 1.464252 10 1 0 -1.230313 -0.881768 2.739358 11 1 0 -1.230313 0.881768 2.739358 12 1 0 2.403390 0.883054 0.581716 13 1 0 2.403390 -0.883054 0.581716 14 1 0 3.405654 -0.880407 2.891815 15 1 0 3.405654 0.880407 2.891815 16 1 0 4.973909 0.878461 0.917513 17 1 0 4.973909 -0.878461 0.917513 18 1 0 7.009671 0.000000 2.077552 19 1 0 5.996981 0.884901 3.229427 20 1 0 5.996981 -0.884901 3.229427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211612 0.000000 3 O 2.261721 1.352807 0.000000 4 C 2.671923 2.372288 1.445396 0.000000 5 C 6.566683 6.191188 4.950672 3.907055 0.000000 6 C 5.132758 4.899344 3.780267 2.537080 1.531990 7 C 4.162149 3.654547 2.396629 1.520797 2.554193 8 C 2.425356 1.511766 2.359695 3.703877 7.284410 9 H 2.579170 2.138203 3.286970 4.501570 8.236971 10 H 3.129739 2.150626 2.633298 4.004416 7.322740 11 H 3.129739 2.150626 2.633298 4.004416 7.322740 12 H 2.625731 2.636823 2.077430 1.095636 4.241491 13 H 2.625731 2.636823 2.077430 1.095636 4.241491 14 H 4.553701 3.898292 2.614907 2.146229 2.792317 15 H 4.553701 3.898292 2.614907 2.146229 2.792317 16 H 5.133546 5.059443 4.082751 2.763663 2.162347 17 H 5.133546 5.059443 4.082751 2.763663 2.162347 18 H 7.311068 7.062956 5.884908 4.714349 1.095627 19 H 6.868481 6.388929 5.110568 4.233383 1.096775 20 H 6.868481 6.388929 5.110568 4.233383 1.096775 6 7 8 9 10 6 C 0.000000 7 C 1.534632 0.000000 8 C 6.138241 4.738683 0.000000 9 H 7.010117 5.682793 1.090461 0.000000 10 H 6.288877 4.843107 1.094978 1.789050 0.000000 11 H 6.288877 4.843107 1.094978 1.789050 1.763536 12 H 2.815027 2.180804 4.032214 4.695625 4.579718 13 H 2.815027 2.180804 4.032214 4.695625 4.226017 14 H 2.169857 1.098123 4.786405 5.777678 4.638474 15 H 2.169857 1.098123 4.786405 5.777678 4.961925 16 H 1.099064 2.164280 6.374855 7.172164 6.701485 17 H 1.099064 2.164280 6.374855 7.172164 6.466182 18 H 2.182925 3.507655 8.239963 9.153466 8.313414 19 H 2.182616 2.821530 7.369825 8.356832 7.456210 20 H 2.182616 2.821530 7.369825 8.356832 7.243891 11 12 13 14 15 11 H 0.000000 12 H 4.226017 0.000000 13 H 4.579718 1.766109 0.000000 14 H 4.961925 3.074230 2.518154 0.000000 15 H 4.638474 2.518154 3.074230 1.760814 0.000000 16 H 6.466182 2.592364 3.134209 3.074234 2.521369 17 H 6.701485 3.134209 2.592364 2.521369 3.074234 18 H 8.313414 4.922920 4.922920 3.798300 3.798300 19 H 7.243891 4.463662 4.801035 3.153612 2.613232 20 H 7.456210 4.801035 4.463662 2.613232 3.153612 16 17 18 19 20 16 H 0.000000 17 H 1.756922 0.000000 18 H 2.502341 2.502341 0.000000 19 H 2.528175 3.082381 1.770708 0.000000 20 H 3.082381 2.528175 1.770708 1.769802 0.000000 Stoichiometry C6H12O2 Framework group CS[SG(C6H2O2),X(H10)] Deg. of freedom 32 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -2.671618 0.509112 -0.000000 2 6 0 -2.130390 -0.574897 -0.000000 3 8 0 -0.788058 -0.742920 -0.000000 4 6 0 0.000000 0.468745 -0.000000 5 6 0 3.883697 0.895328 0.000000 6 6 0 2.402135 1.285155 0.000000 7 6 0 1.467118 0.068258 0.000000 8 6 0 -2.838657 -1.910484 -0.000000 9 1 0 -3.917151 -1.749376 -0.000000 10 1 0 -2.548687 -2.491328 -0.881768 11 1 0 -2.548687 -2.491328 0.881768 12 1 0 -0.261492 1.062256 0.883054 13 1 0 -0.261492 1.062256 -0.883054 14 1 0 1.667140 -0.556840 -0.880407 15 1 0 1.667140 -0.556840 0.880407 16 1 0 2.188310 1.910076 0.878461 17 1 0 2.188310 1.910076 -0.878461 18 1 0 4.527863 1.781584 0.000000 19 1 0 4.136369 0.298651 0.884901 20 1 0 4.136369 0.298651 -0.884901 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9915526 0.7069344 0.6550586 Standard basis: 6-31G(d) (6D, 7F) There are 102 symmetry adapted cartesian basis functions of A' symmetry. There are 42 symmetry adapted cartesian basis functions of A" symmetry. There are 102 symmetry adapted basis functions of A' symmetry. There are 42 symmetry adapted basis functions of A" symmetry. 144 basis functions, 272 primitive gaussians, 144 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 375.3451524945 Hartrees. NAtoms= 20 NActive= 20 NUniq= 15 SFac= 1.78D+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= 144 RedAO= T EigKep= 3.38D-03 NBF= 102 42 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 102 42 Initial guess from the checkpoint file: "/scratch/webmo-13362/514254/Gau-31954.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=82656483. 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) = -386.334698728 A.U. after 1 cycles NFock= 1 Conv=0.43D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 144 NBasis= 144 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 144 NOA= 32 NOB= 32 NVA= 112 NVB= 112 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 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=82664822. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 48. 48 vectors produced by pass 0 Test12= 7.47D-15 2.08D-09 XBig12= 4.55D+01 2.82D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 7.47D-15 2.08D-09 XBig12= 6.37D+00 1.03D+00. 48 vectors produced by pass 2 Test12= 7.47D-15 2.08D-09 XBig12= 4.78D-02 4.01D-02. 48 vectors produced by pass 3 Test12= 7.47D-15 2.08D-09 XBig12= 1.90D-04 2.53D-03. 48 vectors produced by pass 4 Test12= 7.47D-15 2.08D-09 XBig12= 3.02D-07 1.04D-04. 29 vectors produced by pass 5 Test12= 7.47D-15 2.08D-09 XBig12= 2.56D-10 2.08D-06. 3 vectors produced by pass 6 Test12= 7.47D-15 2.08D-09 XBig12= 1.78D-13 4.69D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 272 with 48 vectors. Isotropic polarizability for W= 0.000000 70.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.18469 -19.12981 -10.31138 -10.23808 -10.19360 Alpha occ. eigenvalues -- -10.18905 -10.18745 -10.17866 -1.09416 -1.00720 Alpha occ. eigenvalues -- -0.80499 -0.75941 -0.72000 -0.64337 -0.58800 Alpha occ. eigenvalues -- -0.56054 -0.49722 -0.48479 -0.46409 -0.46043 Alpha occ. eigenvalues -- -0.42880 -0.42534 -0.40580 -0.39987 -0.38349 Alpha occ. eigenvalues -- -0.35706 -0.35460 -0.34160 -0.33691 -0.33261 Alpha occ. eigenvalues -- -0.29550 -0.26573 Alpha virt. eigenvalues -- 0.01731 0.08694 0.10799 0.12049 0.12448 Alpha virt. eigenvalues -- 0.13079 0.14172 0.16140 0.16914 0.17261 Alpha virt. eigenvalues -- 0.18336 0.18985 0.19306 0.20548 0.22356 Alpha virt. eigenvalues -- 0.24220 0.25327 0.27077 0.30314 0.36703 Alpha virt. eigenvalues -- 0.49619 0.51795 0.52709 0.53190 0.54466 Alpha virt. eigenvalues -- 0.56519 0.57194 0.57626 0.59887 0.61709 Alpha virt. eigenvalues -- 0.63830 0.66149 0.69046 0.69106 0.69620 Alpha virt. eigenvalues -- 0.76870 0.79459 0.80201 0.84032 0.84483 Alpha virt. eigenvalues -- 0.85197 0.86033 0.89191 0.89962 0.90597 Alpha virt. eigenvalues -- 0.91309 0.92243 0.93580 0.94597 0.96563 Alpha virt. eigenvalues -- 0.97460 0.98856 1.00037 1.03718 1.10046 Alpha virt. eigenvalues -- 1.14737 1.18624 1.23432 1.33237 1.36964 Alpha virt. eigenvalues -- 1.38674 1.40526 1.45701 1.47980 1.49822 Alpha virt. eigenvalues -- 1.55076 1.62031 1.68639 1.70142 1.76833 Alpha virt. eigenvalues -- 1.77025 1.80658 1.82058 1.85648 1.90438 Alpha virt. eigenvalues -- 1.90539 1.93521 1.94389 1.97303 2.00853 Alpha virt. eigenvalues -- 2.01205 2.01590 2.04357 2.12049 2.16469 Alpha virt. eigenvalues -- 2.17065 2.19902 2.26502 2.27525 2.29189 Alpha virt. eigenvalues -- 2.37589 2.38076 2.40387 2.41166 2.48087 Alpha virt. eigenvalues -- 2.56103 2.62370 2.68173 2.68356 2.72692 Alpha virt. eigenvalues -- 2.78930 2.95687 3.03557 3.13997 3.99696 Alpha virt. eigenvalues -- 4.09320 4.13585 4.17394 4.26266 4.37195 Alpha virt. eigenvalues -- 4.45597 4.53275 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.026554 0.570444 -0.079316 0.003022 0.000000 0.000012 2 C 0.570444 4.293031 0.248553 -0.012646 0.000001 -0.000035 3 O -0.079316 0.248553 8.294447 0.186597 -0.000036 0.002197 4 C 0.003022 -0.012646 0.186597 4.851127 0.003211 -0.038460 5 C 0.000000 0.000001 -0.000036 0.003211 5.054749 0.375097 6 C 0.000012 -0.000035 0.002197 -0.038460 0.375097 4.966482 7 C 0.001112 0.005301 -0.037675 0.367945 -0.040842 0.368141 8 C -0.070610 0.367454 -0.101069 0.006119 -0.000000 0.000003 9 H 0.003686 -0.023862 0.003472 -0.000189 0.000000 -0.000000 10 H 0.001140 -0.020812 0.002811 -0.000112 -0.000000 -0.000000 11 H 0.001140 -0.020812 0.002811 -0.000112 -0.000000 -0.000000 12 H 0.006140 -0.004346 -0.034170 0.370623 -0.000064 -0.000488 13 H 0.006140 -0.004346 -0.034170 0.370623 -0.000064 -0.000488 14 H -0.000010 -0.000065 0.002055 -0.034857 -0.003255 -0.035675 15 H -0.000010 -0.000065 0.002055 -0.034857 -0.003255 -0.035675 16 H -0.000002 -0.000002 -0.000012 -0.003209 -0.037591 0.377445 17 H -0.000002 -0.000002 -0.000012 -0.003209 -0.037591 0.377445 18 H 0.000000 -0.000000 0.000000 -0.000122 0.373787 -0.027937 19 H -0.000000 0.000000 -0.000000 0.000049 0.378372 -0.034831 20 H -0.000000 0.000000 -0.000000 0.000049 0.378372 -0.034831 7 8 9 10 11 12 1 O 0.001112 -0.070610 0.003686 0.001140 0.001140 0.006140 2 C 0.005301 0.367454 -0.023862 -0.020812 -0.020812 -0.004346 3 O -0.037675 -0.101069 0.003472 0.002811 0.002811 -0.034170 4 C 0.367945 0.006119 -0.000189 -0.000112 -0.000112 0.370623 5 C -0.040842 -0.000000 0.000000 -0.000000 -0.000000 -0.000064 6 C 0.368141 0.000003 -0.000000 -0.000000 -0.000000 -0.000488 7 C 5.036590 -0.000083 0.000001 -0.000022 -0.000022 -0.039726 8 C -0.000083 5.248910 0.359037 0.356665 0.356665 0.000178 9 H 0.000001 0.359037 0.521260 -0.022509 -0.022509 0.000011 10 H -0.000022 0.356665 -0.022509 0.527388 -0.024740 0.000003 11 H -0.000022 0.356665 -0.022509 -0.024740 0.527388 -0.000017 12 H -0.039726 0.000178 0.000011 0.000003 -0.000017 0.590301 13 H -0.039726 0.000178 0.000011 -0.000017 0.000003 -0.046735 14 H 0.368302 -0.000015 0.000000 0.000002 0.000003 0.005722 15 H 0.368302 -0.000015 0.000000 0.000003 0.000002 -0.006462 16 H -0.040492 -0.000000 0.000000 0.000000 0.000000 0.004641 17 H -0.040492 -0.000000 0.000000 0.000000 0.000000 -0.000535 18 H 0.003941 0.000000 -0.000000 -0.000000 -0.000000 0.000004 19 H -0.004446 0.000000 0.000000 0.000000 0.000000 0.000004 20 H -0.004446 0.000000 0.000000 0.000000 0.000000 0.000004 13 14 15 16 17 18 1 O 0.006140 -0.000010 -0.000010 -0.000002 -0.000002 0.000000 2 C -0.004346 -0.000065 -0.000065 -0.000002 -0.000002 -0.000000 3 O -0.034170 0.002055 0.002055 -0.000012 -0.000012 0.000000 4 C 0.370623 -0.034857 -0.034857 -0.003209 -0.003209 -0.000122 5 C -0.000064 -0.003255 -0.003255 -0.037591 -0.037591 0.373787 6 C -0.000488 -0.035675 -0.035675 0.377445 0.377445 -0.027937 7 C -0.039726 0.368302 0.368302 -0.040492 -0.040492 0.003941 8 C 0.000178 -0.000015 -0.000015 -0.000000 -0.000000 0.000000 9 H 0.000011 0.000000 0.000000 0.000000 0.000000 -0.000000 10 H -0.000017 0.000002 0.000003 0.000000 0.000000 -0.000000 11 H 0.000003 0.000003 0.000002 0.000000 0.000000 -0.000000 12 H -0.046735 0.005722 -0.006462 0.004641 -0.000535 0.000004 13 H 0.590301 -0.006462 0.005722 -0.000535 0.004641 0.000004 14 H -0.006462 0.593401 -0.038378 0.005692 -0.005322 -0.000020 15 H 0.005722 -0.038378 0.593401 -0.005322 0.005692 -0.000020 16 H -0.000535 0.005692 -0.005322 0.604000 -0.039804 -0.002745 17 H 0.004641 -0.005322 0.005692 -0.039804 0.604000 -0.002745 18 H 0.000004 -0.000020 -0.000020 -0.002745 -0.002745 0.571010 19 H 0.000004 -0.000374 0.004568 -0.004455 0.005153 -0.030735 20 H 0.000004 0.004568 -0.000374 0.005153 -0.004455 -0.030735 19 20 1 O -0.000000 -0.000000 2 C 0.000000 0.000000 3 O -0.000000 -0.000000 4 C 0.000049 0.000049 5 C 0.378372 0.378372 6 C -0.034831 -0.034831 7 C -0.004446 -0.004446 8 C 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000004 0.000004 13 H 0.000004 0.000004 14 H -0.000374 0.004568 15 H 0.004568 -0.000374 16 H -0.004455 0.005153 17 H 0.005153 -0.004455 18 H -0.030735 -0.030735 19 H 0.574213 -0.032395 20 H -0.032395 0.574213 Mulliken charges: 1 1 O -0.469440 2 C 0.602209 3 O -0.458538 4 C -0.031594 5 C -0.440892 6 C -0.258399 7 C -0.271663 8 C -0.523417 9 H 0.181590 10 H 0.180201 11 H 0.180201 12 H 0.154914 13 H 0.154914 14 H 0.144690 15 H 0.144690 16 H 0.137237 17 H 0.137237 18 H 0.146314 19 H 0.144873 20 H 0.144873 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.469440 2 C 0.602209 3 O -0.458538 4 C 0.278234 5 C -0.004832 6 C 0.016075 7 C 0.017716 8 C 0.018575 APT charges: 1 1 O -0.698987 2 C 1.164451 3 O -0.929689 4 C 0.555118 5 C 0.093759 6 C 0.138490 7 C 0.076836 8 C -0.075442 9 H 0.010242 10 H 0.019546 11 H 0.019546 12 H -0.049911 13 H -0.049911 14 H -0.036355 15 H -0.036355 16 H -0.052745 17 H -0.052745 18 H -0.039526 19 H -0.028162 20 H -0.028162 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.698987 2 C 1.164451 3 O -0.929689 4 C 0.455296 5 C -0.002090 6 C 0.033000 7 C 0.004126 8 C -0.026107 Electronic spatial extent (au): = 1743.6062 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6299 Y= -1.2128 Z= -0.0000 Tot= 2.0316 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.5207 YY= -48.4230 ZZ= -48.1288 XY= 7.0267 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8299 YY= 1.2678 ZZ= 1.5620 XY= 7.0267 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.2393 YYY= -5.1501 ZZZ= -0.0000 XYY= -7.9997 XXY= -18.9690 XXZ= -0.0000 XZZ= -5.5552 YZZ= -1.5820 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1860.2848 YYYY= -397.6954 ZZZZ= -78.7709 XXXY= -210.4216 XXXZ= -0.0000 YYYX= -256.6458 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -356.8710 XXZZ= -312.9198 YYZZ= -75.9165 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -89.0592 N-N= 3.753451524945D+02 E-N=-1.650507754192D+03 KE= 3.827229160054D+02 Symmetry A' KE= 3.644920484241D+02 Symmetry A" KE= 1.823086758128D+01 Exact polarizability: 85.387 6.817 68.894 0.000 -0.000 55.785 Approx polarizability: 97.621 -5.104 98.948 -0.000 -0.000 80.962 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 --- -4.1756 -1.7321 0.0004 0.0005 0.0008 5.0190 Low frequencies --- 39.4623 53.2694 78.4440 Diagonal vibrational polarizability: 18.3808541 4.5229526 26.7365301 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A" A" Frequencies -- 39.4535 53.2666 78.4399 Red. masses -- 2.4558 1.3159 1.7318 Frc consts -- 0.0023 0.0022 0.0063 IR Inten -- 0.9485 0.4365 0.4149 Atom AN X Y Z X Y Z X Y Z 1 8 -0.00 -0.00 -0.15 0.00 0.00 -0.05 -0.00 -0.00 -0.09 2 6 0.00 -0.00 -0.04 0.00 -0.00 0.01 -0.00 0.00 0.00 3 8 0.00 0.00 0.14 0.00 -0.00 0.09 -0.00 0.00 -0.01 4 6 -0.00 0.00 0.19 0.00 -0.00 0.05 -0.00 0.00 -0.07 5 6 0.00 -0.00 -0.17 -0.00 0.00 -0.04 0.00 -0.00 0.00 6 6 0.00 0.00 0.06 -0.00 0.00 -0.03 0.00 0.00 0.14 7 6 -0.00 0.00 0.03 0.00 -0.00 0.06 -0.00 0.00 -0.11 8 6 0.00 -0.00 -0.05 -0.00 0.00 -0.06 0.00 -0.00 0.13 9 1 0.00 -0.00 -0.39 -0.00 0.00 0.42 0.00 -0.00 0.42 10 1 0.27 -0.14 0.13 -0.38 0.28 -0.38 -0.24 0.05 0.02 11 1 -0.27 0.14 0.13 0.38 -0.28 -0.38 0.24 -0.05 0.02 12 1 0.07 -0.08 0.26 0.00 0.03 0.03 0.03 0.01 -0.06 13 1 -0.07 0.08 0.26 -0.00 -0.03 0.03 -0.03 -0.01 -0.06 14 1 -0.08 0.08 -0.05 -0.01 -0.05 0.09 0.02 0.15 -0.21 15 1 0.08 -0.08 -0.05 0.01 0.05 0.09 -0.02 -0.15 -0.21 16 1 0.11 -0.10 0.16 0.02 0.05 -0.07 0.02 -0.21 0.30 17 1 -0.11 0.10 0.16 -0.02 -0.05 -0.07 -0.02 0.21 0.30 18 1 0.00 -0.00 -0.14 -0.00 0.00 -0.11 0.00 -0.00 0.23 19 1 0.11 -0.11 -0.28 0.02 0.06 -0.01 0.02 -0.24 -0.16 20 1 -0.11 0.11 -0.28 -0.02 -0.06 -0.01 -0.02 0.24 -0.16 4 5 6 A' A" A" Frequencies -- 101.1161 119.6830 190.5939 Red. masses -- 3.6286 2.2566 2.4274 Frc consts -- 0.0219 0.0190 0.0520 IR Inten -- 1.3180 0.0038 4.0620 Atom AN X Y Z X Y Z X Y Z 1 8 0.15 0.08 -0.00 0.00 0.00 0.03 0.00 0.00 0.04 2 6 0.01 0.01 -0.00 0.00 -0.00 -0.02 -0.00 -0.00 0.08 3 8 -0.00 -0.15 0.00 0.00 -0.00 -0.10 -0.00 -0.00 0.23 4 6 0.06 -0.18 0.00 0.00 -0.00 -0.10 0.00 -0.00 -0.18 5 6 -0.02 0.24 0.00 -0.00 0.00 -0.15 0.00 0.00 0.01 6 6 -0.08 -0.01 0.00 -0.00 0.00 0.12 0.00 0.00 0.01 7 6 0.07 -0.13 -0.00 0.00 -0.00 0.23 0.00 -0.00 -0.06 8 6 -0.18 0.11 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.12 9 1 -0.15 0.27 -0.00 -0.00 0.00 0.01 -0.00 0.00 -0.32 10 1 -0.27 0.07 -0.00 -0.00 -0.02 0.03 0.18 0.07 -0.11 11 1 -0.27 0.07 0.00 0.00 0.02 0.03 -0.18 -0.07 -0.11 12 1 0.07 -0.17 -0.00 -0.18 0.13 -0.24 0.01 0.30 -0.38 13 1 0.07 -0.17 0.00 0.18 -0.13 -0.24 -0.01 -0.30 -0.38 14 1 0.12 -0.11 -0.00 0.13 -0.17 0.37 0.08 -0.04 -0.01 15 1 0.12 -0.11 0.00 -0.13 0.17 0.37 -0.08 0.04 -0.01 16 1 -0.18 -0.04 -0.00 0.14 -0.02 0.17 -0.02 -0.06 0.05 17 1 -0.18 -0.04 0.00 -0.14 0.02 0.17 0.02 0.06 0.05 18 1 -0.18 0.36 0.00 -0.00 0.00 -0.18 0.00 0.00 0.26 19 1 0.09 0.29 0.00 0.15 -0.08 -0.24 -0.06 -0.21 -0.12 20 1 0.09 0.29 -0.00 -0.15 0.08 -0.24 0.06 0.21 -0.12 7 8 9 A' A" A' Frequencies -- 241.2083 252.5813 297.9680 Red. masses -- 3.8387 1.1539 3.6310 Frc consts -- 0.1316 0.0434 0.1899 IR Inten -- 5.6632 0.1881 1.6719 Atom AN X Y Z X Y Z X Y Z 1 8 0.24 -0.00 0.00 0.00 -0.00 -0.00 0.11 0.11 -0.00 2 6 0.11 -0.07 0.00 0.00 -0.00 -0.01 0.07 0.09 -0.00 3 8 0.09 -0.12 0.00 0.00 -0.00 -0.03 0.04 0.05 0.00 4 6 -0.08 0.01 -0.00 -0.00 0.00 0.05 0.01 -0.00 0.00 5 6 -0.15 -0.16 -0.00 -0.00 -0.00 0.01 -0.21 -0.02 -0.00 6 6 -0.06 0.16 0.00 -0.00 0.00 -0.08 -0.20 -0.11 -0.00 7 6 -0.07 0.19 -0.00 -0.00 0.00 0.05 -0.08 -0.14 0.00 8 6 -0.08 0.04 -0.00 -0.00 0.00 0.01 0.25 0.01 -0.00 9 1 -0.06 0.22 -0.00 -0.00 0.00 0.03 0.22 -0.22 -0.00 10 1 -0.19 -0.01 -0.00 -0.02 -0.01 0.01 0.38 0.07 0.00 11 1 -0.19 -0.01 0.00 0.02 0.01 0.01 0.38 0.07 -0.00 12 1 -0.18 -0.03 -0.00 -0.01 -0.05 0.07 0.05 0.02 0.00 13 1 -0.18 -0.03 0.00 0.01 0.05 0.07 0.05 0.02 -0.00 14 1 -0.02 0.19 0.01 -0.03 -0.09 0.11 -0.11 -0.14 -0.01 15 1 -0.02 0.19 -0.01 0.03 0.09 0.11 -0.11 -0.14 0.01 16 1 0.03 0.18 0.01 -0.03 0.09 -0.16 -0.26 -0.13 0.00 17 1 0.03 0.18 -0.01 0.03 -0.09 -0.16 -0.26 -0.13 -0.00 18 1 0.10 -0.34 -0.00 0.00 -0.00 0.58 -0.24 0.00 0.00 19 1 -0.31 -0.24 -0.00 -0.18 -0.43 -0.22 -0.19 -0.01 -0.00 20 1 -0.31 -0.24 0.00 0.18 0.43 -0.22 -0.19 -0.01 0.00 10 11 12 A' A' A" Frequencies -- 426.4376 471.1279 603.3002 Red. masses -- 2.9992 3.4688 2.7272 Frc consts -- 0.3213 0.4536 0.5848 IR Inten -- 6.6965 3.1449 5.2830 Atom AN X Y Z X Y Z X Y Z 1 8 -0.13 0.03 0.00 0.09 0.18 -0.00 -0.00 -0.00 -0.12 2 6 -0.07 0.06 -0.00 -0.13 0.06 0.00 0.00 0.00 0.34 3 8 -0.05 -0.03 -0.00 -0.14 -0.15 -0.00 0.00 -0.00 -0.12 4 6 0.15 -0.17 0.00 -0.15 -0.13 0.00 -0.00 -0.00 -0.01 5 6 -0.12 -0.06 0.00 0.13 0.01 -0.00 -0.00 -0.00 -0.00 6 6 -0.03 0.18 -0.00 0.09 0.05 0.00 0.00 -0.00 0.00 7 6 0.20 -0.00 -0.00 -0.05 0.08 0.00 -0.00 0.00 0.01 8 6 0.03 0.01 0.00 0.11 -0.07 -0.00 0.00 0.00 0.03 9 1 0.01 -0.12 -0.00 0.04 -0.51 0.00 0.00 0.00 -0.32 10 1 0.11 0.05 0.00 0.36 0.04 0.01 0.30 0.48 -0.19 11 1 0.11 0.05 -0.00 0.36 0.04 -0.01 -0.30 -0.48 -0.19 12 1 0.21 -0.13 -0.01 -0.23 -0.15 -0.01 -0.01 -0.10 0.06 13 1 0.21 -0.13 0.01 -0.23 -0.15 0.01 0.01 0.10 0.06 14 1 0.37 0.06 -0.00 -0.01 0.08 0.01 0.01 -0.00 0.01 15 1 0.37 0.06 0.00 -0.01 0.08 -0.01 -0.01 0.00 0.01 16 1 -0.04 0.16 0.01 0.15 0.07 -0.00 0.00 0.01 -0.01 17 1 -0.04 0.16 -0.01 0.15 0.07 0.00 -0.00 -0.01 -0.01 18 1 0.15 -0.27 0.00 0.11 0.03 -0.00 -0.00 0.00 -0.00 19 1 -0.31 -0.15 -0.01 0.15 0.02 0.00 0.00 -0.00 -0.00 20 1 -0.31 -0.15 0.01 0.15 0.02 -0.00 -0.00 0.00 -0.00 13 14 15 A' A" A" Frequencies -- 647.7951 751.7840 815.0951 Red. masses -- 4.5938 1.0693 1.1368 Frc consts -- 1.1358 0.3561 0.4450 IR Inten -- 5.9934 2.8170 0.5929 Atom AN X Y Z X Y Z X Y Z 1 8 -0.21 -0.11 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 2 6 0.12 0.06 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 3 8 0.10 -0.17 0.00 -0.00 0.00 -0.00 0.00 0.00 0.02 4 6 -0.11 -0.13 -0.00 0.00 0.00 0.01 -0.00 0.00 -0.06 5 6 0.04 -0.00 0.00 -0.00 0.00 0.01 0.00 0.00 0.03 6 6 0.01 -0.02 0.00 -0.00 -0.00 0.06 -0.00 0.00 0.06 7 6 -0.09 0.05 0.00 0.00 -0.00 0.04 -0.00 -0.00 -0.06 8 6 0.18 0.34 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 9 1 0.20 0.48 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 10 1 0.13 0.31 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.00 11 1 0.13 0.31 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 12 1 -0.22 -0.18 -0.00 -0.14 0.10 -0.10 0.29 -0.22 0.18 13 1 -0.22 -0.18 0.00 0.14 -0.10 -0.10 -0.29 0.22 0.18 14 1 -0.10 0.03 0.01 -0.05 0.37 -0.23 0.25 -0.20 0.15 15 1 -0.10 0.03 -0.01 0.05 -0.37 -0.23 -0.25 0.20 0.15 16 1 0.05 0.00 -0.00 -0.10 0.39 -0.24 -0.21 0.18 -0.12 17 1 0.05 0.00 0.00 0.10 -0.39 -0.24 0.21 -0.18 -0.12 18 1 -0.03 0.05 -0.00 0.00 -0.00 -0.07 0.00 -0.00 -0.14 19 1 0.09 0.02 0.00 0.18 -0.09 -0.10 0.28 -0.10 -0.12 20 1 0.09 0.02 -0.00 -0.18 0.09 -0.10 -0.28 0.10 -0.12 16 17 18 A' A' A" Frequencies -- 889.6127 945.4533 960.3407 Red. masses -- 3.0815 2.4274 1.1578 Frc consts -- 1.4369 1.2784 0.6291 IR Inten -- 8.5329 8.1603 0.0102 Atom AN X Y Z X Y Z X Y Z 1 8 -0.09 0.09 0.00 -0.08 0.07 -0.00 0.00 -0.00 -0.00 2 6 -0.03 0.08 -0.00 -0.00 0.07 0.00 -0.00 -0.00 0.00 3 8 0.14 -0.14 0.00 0.16 -0.11 -0.00 -0.00 0.00 -0.02 4 6 0.11 0.06 -0.00 0.05 0.08 0.00 -0.00 0.00 0.08 5 6 -0.13 -0.05 -0.00 0.11 0.06 0.00 -0.00 -0.00 0.06 6 6 0.02 -0.15 0.00 -0.04 0.07 -0.00 0.00 -0.00 -0.03 7 6 0.04 0.18 0.00 -0.08 -0.09 -0.00 0.00 0.00 -0.05 8 6 -0.08 -0.07 0.00 -0.07 -0.05 -0.00 0.00 0.00 0.00 9 1 -0.12 -0.33 -0.00 -0.11 -0.29 -0.00 0.00 0.00 -0.01 10 1 0.06 -0.03 0.02 0.05 -0.02 0.02 0.01 0.02 -0.00 11 1 0.06 -0.03 -0.02 0.05 -0.02 -0.02 -0.01 -0.02 -0.00 12 1 0.02 0.01 0.01 0.01 0.04 0.01 -0.20 0.20 -0.12 13 1 0.02 0.01 -0.01 0.01 0.04 -0.01 0.20 -0.20 -0.12 14 1 0.02 0.17 0.01 -0.27 -0.14 -0.01 -0.28 -0.23 0.05 15 1 0.02 0.17 -0.01 -0.27 -0.14 0.01 0.28 0.23 0.05 16 1 0.16 -0.10 -0.01 -0.23 0.01 -0.00 -0.30 -0.18 0.03 17 1 0.16 -0.10 0.01 -0.23 0.01 0.00 0.30 0.18 0.03 18 1 -0.62 0.30 0.00 0.57 -0.27 -0.00 -0.00 0.00 -0.17 19 1 0.17 0.13 0.03 -0.18 -0.12 -0.04 0.32 -0.11 -0.11 20 1 0.17 0.13 -0.03 -0.18 -0.12 0.04 -0.32 0.11 -0.11 19 20 21 A' A' A' Frequencies -- 983.6360 1042.7728 1075.7247 Red. masses -- 2.7327 2.6258 2.6472 Frc consts -- 1.5578 1.6823 1.8048 IR Inten -- 2.4677 3.7185 53.8050 Atom AN X Y Z X Y Z X Y Z 1 8 0.06 -0.10 -0.00 -0.04 0.06 0.00 -0.01 0.04 -0.00 2 6 -0.10 -0.11 0.00 0.03 0.04 0.00 -0.00 0.00 0.00 3 8 -0.08 -0.10 0.00 -0.01 -0.06 0.00 -0.12 -0.14 -0.00 4 6 0.04 0.20 -0.00 -0.10 0.07 -0.00 0.04 0.16 -0.00 5 6 -0.06 0.04 -0.00 -0.16 0.12 0.00 0.10 -0.02 0.00 6 6 0.06 -0.03 0.00 0.23 -0.04 0.00 -0.15 -0.07 -0.00 7 6 0.09 -0.04 0.00 0.09 -0.08 0.00 0.12 0.08 0.00 8 6 -0.05 0.18 -0.00 0.07 -0.07 -0.00 0.12 -0.04 -0.00 9 1 -0.12 -0.40 0.00 0.13 0.33 0.00 0.19 0.48 0.00 10 1 0.41 0.32 0.05 -0.23 -0.15 -0.04 -0.24 -0.12 -0.06 11 1 0.41 0.32 -0.05 -0.23 -0.15 0.04 -0.24 -0.12 0.06 12 1 0.02 0.16 0.01 -0.24 0.00 -0.00 -0.08 0.09 0.01 13 1 0.02 0.16 -0.01 -0.24 0.00 0.00 -0.08 0.09 -0.01 14 1 -0.00 -0.05 -0.01 -0.06 -0.15 0.01 0.15 0.12 -0.01 15 1 -0.00 -0.05 0.01 -0.06 -0.15 -0.01 0.15 0.12 0.01 16 1 -0.01 -0.05 0.00 0.20 -0.06 0.00 -0.36 -0.14 0.00 17 1 -0.01 -0.05 -0.00 0.20 -0.06 -0.00 -0.36 -0.14 -0.00 18 1 0.06 -0.05 0.00 0.09 -0.07 0.00 0.15 -0.07 0.00 19 1 -0.16 -0.01 -0.01 -0.39 -0.01 -0.02 0.07 -0.06 -0.01 20 1 -0.16 -0.01 0.01 -0.39 -0.01 0.02 0.07 -0.06 0.01 22 23 24 A" A' A' Frequencies -- 1076.2145 1079.5523 1153.7782 Red. masses -- 1.7565 2.5149 2.5591 Frc consts -- 1.1987 1.7269 2.0071 IR Inten -- 7.3416 70.1352 5.6905 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.00 -0.04 0.01 0.00 -0.00 0.02 -0.03 0.00 2 6 0.00 0.00 0.20 -0.01 -0.01 0.00 -0.03 -0.02 -0.00 3 8 0.00 0.00 -0.03 -0.12 -0.09 -0.00 -0.04 0.05 0.00 4 6 -0.00 -0.00 -0.00 0.22 0.04 -0.00 0.11 -0.13 -0.00 5 6 -0.00 0.00 0.00 -0.03 -0.02 0.00 0.00 0.13 0.00 6 6 0.00 0.00 -0.00 0.06 0.10 0.00 0.05 -0.18 -0.00 7 6 -0.00 -0.00 0.00 -0.19 -0.03 0.00 -0.07 0.21 0.00 8 6 -0.00 0.00 -0.16 0.07 -0.01 -0.00 0.00 0.01 0.00 9 1 -0.00 -0.00 0.34 0.12 0.28 0.00 0.00 0.02 -0.00 10 1 -0.22 -0.58 0.16 -0.12 -0.05 -0.03 0.02 0.03 -0.00 11 1 0.22 0.58 0.16 -0.12 -0.05 0.03 0.02 0.03 0.00 12 1 -0.01 -0.01 -0.00 0.35 0.03 0.03 0.16 -0.10 -0.01 13 1 0.01 0.01 -0.00 0.35 0.03 -0.03 0.16 -0.10 0.01 14 1 -0.02 0.00 -0.00 -0.34 -0.06 -0.01 -0.21 0.15 0.01 15 1 0.02 -0.00 -0.00 -0.34 -0.06 0.01 -0.21 0.15 -0.01 16 1 -0.01 -0.01 0.00 0.26 0.17 -0.00 -0.14 -0.22 -0.02 17 1 0.01 0.01 0.00 0.26 0.17 0.00 -0.14 -0.22 0.02 18 1 -0.00 0.00 -0.00 -0.18 0.09 0.00 0.43 -0.19 -0.00 19 1 0.01 -0.00 -0.00 0.07 0.06 0.02 -0.36 -0.12 -0.06 20 1 -0.01 0.00 -0.00 0.07 0.06 -0.02 -0.36 -0.12 0.06 25 26 27 A" A" A' Frequencies -- 1201.6578 1265.7500 1285.2665 Red. masses -- 1.6522 1.2803 3.2982 Frc consts -- 1.4056 1.2085 3.2101 IR Inten -- 2.0832 0.5819 445.9398 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.03 -0.05 -0.00 2 6 -0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.35 0.14 0.00 3 8 0.00 0.00 -0.05 0.00 0.00 0.04 -0.18 -0.00 0.00 4 6 0.00 -0.00 0.14 -0.00 -0.00 -0.05 0.08 0.01 -0.00 5 6 -0.00 -0.00 -0.07 -0.00 0.00 -0.09 0.00 -0.02 -0.00 6 6 -0.00 -0.00 0.12 -0.00 -0.00 0.11 0.02 0.02 0.00 7 6 0.00 0.00 -0.13 0.00 0.00 -0.04 0.03 0.02 0.00 8 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.10 0.00 -0.00 9 1 0.00 -0.00 0.00 0.00 0.00 0.00 -0.18 -0.54 -0.00 10 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.08 -0.16 0.15 11 1 0.00 0.00 0.00 -0.00 0.00 0.00 0.08 -0.16 -0.15 12 1 0.11 0.45 -0.12 -0.36 -0.32 0.04 -0.32 -0.18 -0.00 13 1 -0.11 -0.45 -0.12 0.36 0.32 0.04 -0.32 -0.18 0.00 14 1 0.20 -0.22 0.09 -0.25 -0.17 0.02 -0.17 -0.03 -0.01 15 1 -0.20 0.22 0.09 0.25 0.17 0.02 -0.17 -0.03 0.01 16 1 -0.00 0.26 -0.07 -0.25 0.13 -0.05 -0.12 -0.04 0.00 17 1 0.00 -0.26 -0.07 0.25 -0.13 -0.05 -0.12 -0.04 -0.00 18 1 -0.00 0.00 0.14 0.00 -0.00 0.16 -0.06 0.02 0.00 19 1 -0.22 0.10 0.06 -0.22 0.12 0.06 0.01 0.02 0.02 20 1 0.22 -0.10 0.06 0.22 -0.12 0.06 0.01 0.02 -0.02 28 29 30 A' A" A" Frequencies -- 1311.5066 1324.5462 1342.5881 Red. masses -- 1.4024 1.1308 1.0795 Frc consts -- 1.4212 1.1689 1.1465 IR Inten -- 18.3116 0.0493 0.1070 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 2 6 0.08 0.03 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 8 -0.02 -0.03 -0.00 0.00 0.00 -0.02 -0.00 0.00 0.00 4 6 -0.04 0.04 -0.00 -0.00 -0.00 -0.05 0.00 -0.00 -0.02 5 6 0.01 0.06 -0.00 0.00 -0.00 -0.04 -0.00 -0.00 0.05 6 6 -0.05 -0.07 0.00 0.00 0.00 0.03 0.00 0.00 0.03 7 6 -0.11 -0.04 -0.00 0.00 0.00 0.07 0.00 0.00 -0.05 8 6 -0.02 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 1 -0.03 -0.11 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 10 1 0.00 -0.05 0.04 -0.00 0.00 -0.00 0.00 -0.00 -0.00 11 1 0.00 -0.05 -0.04 0.00 -0.00 -0.00 -0.00 0.00 -0.00 12 1 0.20 0.09 0.03 0.49 0.13 0.01 0.02 -0.04 0.00 13 1 0.20 0.09 -0.03 -0.49 -0.13 0.01 -0.02 0.04 0.00 14 1 0.49 0.18 -0.02 -0.43 0.02 -0.03 -0.33 -0.21 0.01 15 1 0.49 0.18 0.02 0.43 -0.02 -0.03 0.33 0.21 0.01 16 1 0.32 0.07 -0.01 -0.20 -0.01 -0.01 0.52 0.23 -0.01 17 1 0.32 0.07 0.01 0.20 0.01 -0.01 -0.52 -0.23 -0.01 18 1 0.19 -0.08 -0.00 -0.00 0.00 0.08 0.00 -0.00 -0.05 19 1 -0.08 -0.06 -0.05 -0.08 0.06 0.03 0.12 -0.06 -0.02 20 1 -0.08 -0.06 0.05 0.08 -0.06 0.03 -0.12 0.06 -0.02 31 32 33 A' A' A' Frequencies -- 1403.0155 1420.8311 1441.5172 Red. masses -- 1.3856 1.3551 1.3309 Frc consts -- 1.6070 1.6117 1.6294 IR Inten -- 0.1438 51.1075 2.5319 Atom AN X Y Z X Y Z X Y Z 1 8 -0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.00 0.00 0.00 2 6 0.02 0.02 0.00 0.04 0.01 0.00 -0.03 -0.02 -0.00 3 8 -0.00 -0.02 0.00 -0.01 0.00 -0.00 0.01 0.01 -0.00 4 6 -0.08 -0.01 0.00 0.03 0.01 0.00 0.05 0.00 0.00 5 6 -0.00 -0.04 0.00 -0.00 -0.01 0.00 -0.13 0.02 -0.00 6 6 0.14 0.04 0.00 0.06 0.01 0.00 0.06 0.01 -0.00 7 6 -0.06 0.01 -0.00 -0.06 -0.02 -0.00 -0.05 -0.02 0.00 8 6 0.01 0.03 -0.00 -0.07 -0.12 -0.00 0.02 0.02 0.00 9 1 -0.02 -0.16 -0.00 0.02 0.48 0.00 0.00 -0.08 -0.00 10 1 -0.08 -0.13 0.07 0.32 0.39 -0.20 -0.06 -0.06 0.03 11 1 -0.08 -0.13 -0.07 0.32 0.39 0.20 -0.06 -0.06 -0.03 12 1 0.36 0.13 0.04 -0.09 -0.04 -0.01 -0.17 -0.05 -0.03 13 1 0.36 0.13 -0.04 -0.09 -0.04 0.01 -0.17 -0.05 0.03 14 1 0.15 0.05 0.01 0.17 0.07 -0.01 0.12 0.08 -0.03 15 1 0.15 0.05 -0.01 0.17 0.07 0.01 0.12 0.08 0.03 16 1 -0.46 -0.15 -0.01 -0.17 -0.06 -0.00 -0.14 -0.06 0.00 17 1 -0.46 -0.15 0.01 -0.17 -0.06 0.00 -0.14 -0.06 -0.00 18 1 -0.17 0.08 -0.00 -0.04 0.02 -0.00 0.38 -0.33 0.00 19 1 -0.04 0.08 0.08 -0.01 0.03 0.03 0.49 0.03 -0.16 20 1 -0.04 0.08 -0.08 -0.01 0.03 -0.03 0.49 0.03 0.16 34 35 36 A' A' A" Frequencies -- 1446.2660 1501.2963 1505.6442 Red. masses -- 1.5036 1.0527 1.0466 Frc consts -- 1.8531 1.3979 1.3978 IR Inten -- 4.5930 12.2891 7.7940 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 -0.01 -0.00 -0.01 0.02 0.00 0.00 -0.00 0.00 2 6 0.07 0.04 0.00 -0.02 -0.02 -0.00 0.00 0.00 -0.02 3 8 -0.02 -0.03 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 4 6 -0.12 -0.02 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 5 6 -0.07 0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 6 6 -0.03 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 6 0.10 0.05 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 8 6 -0.04 -0.05 0.00 -0.05 0.02 -0.00 0.00 -0.00 -0.06 9 1 -0.00 0.15 -0.00 0.03 0.42 0.00 -0.00 -0.00 0.73 10 1 0.13 0.11 -0.05 0.36 -0.37 0.38 0.47 0.09 0.06 11 1 0.13 0.11 0.05 0.36 -0.37 -0.38 -0.47 -0.09 0.06 12 1 0.44 0.11 0.08 -0.01 -0.00 -0.00 0.00 0.00 -0.00 13 1 0.44 0.11 -0.08 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 14 1 -0.26 -0.12 0.03 -0.00 0.01 -0.01 -0.00 -0.00 0.00 15 1 -0.26 -0.12 -0.03 -0.00 0.01 0.01 0.00 0.00 0.00 16 1 0.08 0.03 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 17 1 0.08 0.03 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 18 1 0.23 -0.18 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 19 1 0.27 -0.02 -0.11 -0.00 0.00 0.00 -0.00 -0.00 -0.00 20 1 0.27 -0.02 0.11 -0.00 0.00 -0.00 0.00 0.00 -0.00 37 38 39 A' A' A" Frequencies -- 1519.4382 1525.3176 1530.0209 Red. masses -- 1.0654 1.0768 1.0407 Frc consts -- 1.4492 1.4761 1.4354 IR Inten -- 0.3911 0.2110 6.3550 Atom AN X Y Z X Y Z X Y Z 1 8 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 2 6 0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 3 8 -0.00 -0.00 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 4 6 0.01 0.00 -0.00 -0.02 0.03 -0.00 -0.00 0.00 0.00 5 6 0.00 0.02 0.00 0.01 0.03 0.00 0.00 0.00 -0.05 6 6 0.02 -0.05 0.00 0.02 -0.01 0.00 0.00 -0.00 -0.02 7 6 -0.02 0.04 -0.00 0.02 -0.06 -0.00 0.00 -0.00 0.00 8 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 9 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 10 1 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 0.00 11 1 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 12 1 -0.03 0.03 -0.03 0.07 -0.23 0.18 -0.01 0.00 -0.00 13 1 -0.03 0.03 0.03 0.07 -0.23 -0.18 0.01 -0.00 -0.00 14 1 0.10 -0.26 0.23 -0.13 0.34 -0.30 0.02 0.01 -0.00 15 1 0.10 -0.26 -0.23 -0.13 0.34 0.30 -0.02 -0.01 -0.00 16 1 -0.15 0.40 -0.34 -0.08 0.12 -0.10 0.04 -0.02 -0.00 17 1 -0.15 0.40 0.34 -0.08 0.12 0.10 -0.04 0.02 -0.00 18 1 -0.09 0.07 -0.00 -0.17 0.14 -0.00 -0.00 0.00 0.71 19 1 0.03 -0.19 -0.14 0.03 -0.29 -0.21 0.40 0.29 0.05 20 1 0.03 -0.19 0.14 0.03 -0.29 0.21 -0.40 -0.29 0.05 40 41 42 A' A' A' Frequencies -- 1537.0770 1547.6922 1830.8718 Red. masses -- 1.0746 1.0929 10.9340 Frc consts -- 1.4959 1.5424 21.5946 IR Inten -- 1.9387 5.2299 233.2751 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.21 -0.43 -0.00 2 6 -0.01 -0.01 0.00 0.01 0.01 0.00 -0.30 0.70 -0.00 3 8 0.00 0.01 0.00 -0.00 -0.01 -0.00 0.03 -0.04 0.00 4 6 -0.01 0.04 -0.00 0.01 -0.06 0.00 0.01 0.03 0.00 5 6 -0.01 -0.04 0.00 -0.00 -0.02 0.00 0.00 -0.00 -0.00 6 6 -0.00 -0.05 0.00 0.01 -0.04 0.00 -0.00 0.00 0.00 7 6 0.01 -0.00 0.00 0.03 -0.04 0.00 -0.01 -0.02 -0.00 8 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.07 -0.00 9 1 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 0.27 -0.00 10 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.17 0.08 11 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.01 -0.17 -0.08 12 1 0.06 -0.33 0.25 -0.06 0.38 -0.29 -0.11 -0.05 0.04 13 1 0.06 -0.33 -0.25 -0.06 0.38 0.29 -0.11 -0.05 -0.04 14 1 -0.00 0.03 -0.02 -0.12 0.25 -0.23 0.04 0.00 -0.00 15 1 -0.00 0.03 0.02 -0.12 0.25 0.23 0.04 0.00 0.00 16 1 -0.03 0.20 -0.18 -0.05 0.22 -0.19 0.00 0.00 0.00 17 1 -0.03 0.20 0.18 -0.05 0.22 0.19 0.00 0.00 -0.00 18 1 0.21 -0.18 -0.00 0.09 -0.08 -0.00 -0.01 0.01 0.00 19 1 -0.04 0.37 0.27 -0.02 0.16 0.12 -0.00 -0.00 0.00 20 1 -0.04 0.37 -0.27 -0.02 0.16 -0.12 -0.00 -0.00 -0.00 43 44 45 A' A' A' Frequencies -- 3027.4149 3040.5151 3045.4636 Red. masses -- 1.0594 1.0530 1.0420 Frc consts -- 5.7207 5.7355 5.6940 IR Inten -- 14.0909 11.9672 44.2268 Atom AN X Y Z X Y Z X Y Z 1 8 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 3 8 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 4 6 -0.00 0.00 -0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 5 6 0.00 0.01 0.00 -0.02 0.01 -0.00 -0.04 0.02 -0.00 6 6 0.02 -0.06 -0.00 0.01 -0.01 0.00 -0.00 0.01 0.00 7 6 -0.01 0.02 0.00 0.02 -0.05 -0.00 -0.01 0.03 -0.00 8 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 9 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 10 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 12 1 0.01 -0.02 -0.03 0.02 -0.05 -0.09 -0.02 0.04 0.06 13 1 0.01 -0.02 0.03 0.02 -0.05 0.09 -0.02 0.04 -0.06 14 1 0.03 -0.10 -0.15 -0.10 0.31 0.47 0.06 -0.19 -0.28 15 1 0.03 -0.10 0.15 -0.10 0.31 -0.47 0.06 -0.19 0.28 16 1 -0.13 0.37 0.55 -0.03 0.08 0.12 0.02 -0.05 -0.08 17 1 -0.13 0.37 -0.55 -0.03 0.08 -0.12 0.02 -0.05 0.08 18 1 -0.03 -0.05 0.00 0.13 0.20 0.00 0.26 0.37 -0.00 19 1 0.01 -0.01 0.03 0.07 -0.18 0.27 0.11 -0.28 0.42 20 1 0.01 -0.01 -0.03 0.07 -0.18 -0.27 0.11 -0.28 -0.42 46 47 48 A" A' A' Frequencies -- 3053.5921 3064.3209 3070.9031 Red. masses -- 1.1024 1.0570 1.0371 Frc consts -- 6.0562 5.8481 5.7627 IR Inten -- 4.7274 30.0865 4.3087 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 3 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 4 6 0.00 -0.00 -0.00 0.03 -0.06 0.00 0.00 -0.00 -0.00 5 6 -0.00 0.00 0.02 0.00 0.00 -0.00 0.00 0.00 0.00 6 6 -0.00 0.00 -0.08 0.00 -0.01 0.00 0.00 -0.00 -0.00 7 6 -0.00 0.00 0.04 0.00 -0.01 -0.00 0.00 -0.00 0.00 8 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.05 0.00 9 1 -0.00 0.00 -0.00 -0.02 0.00 -0.00 0.41 -0.07 0.00 10 1 -0.00 0.00 0.00 0.01 -0.02 -0.04 -0.17 0.33 0.52 11 1 0.00 -0.00 0.00 0.01 -0.02 0.04 -0.17 0.33 -0.52 12 1 -0.01 0.02 0.03 -0.16 0.36 0.57 -0.01 0.02 0.04 13 1 0.01 -0.02 0.03 -0.16 0.36 -0.57 -0.01 0.02 -0.04 14 1 0.06 -0.17 -0.24 -0.02 0.06 0.09 -0.00 0.01 0.01 15 1 -0.06 0.17 -0.24 -0.02 0.06 -0.09 -0.00 0.01 -0.01 16 1 -0.12 0.36 0.50 -0.01 0.04 0.06 -0.00 0.00 0.00 17 1 0.12 -0.36 0.50 -0.01 0.04 -0.06 -0.00 0.00 -0.00 18 1 0.00 0.00 0.01 -0.02 -0.02 0.00 -0.00 -0.00 0.00 19 1 -0.03 0.08 -0.11 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 1 0.03 -0.08 -0.11 -0.00 0.00 0.00 -0.00 0.00 0.00 49 50 51 A" A" A" Frequencies -- 3078.5503 3108.1333 3113.8031 Red. masses -- 1.1050 1.1051 1.1075 Frc consts -- 6.1706 6.2901 6.3269 IR Inten -- 9.4654 7.0250 97.7723 Atom AN X Y Z X Y Z X Y Z 1 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 2 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 3 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 4 6 0.00 -0.00 0.04 -0.00 0.00 0.05 0.00 -0.00 -0.07 5 6 0.00 -0.00 0.02 -0.00 -0.00 -0.08 -0.00 -0.00 -0.04 6 6 0.00 -0.00 -0.03 0.00 -0.00 -0.02 0.00 -0.00 -0.02 7 6 0.00 -0.00 -0.08 0.00 -0.00 0.01 0.00 -0.00 -0.04 8 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 9 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 12 1 0.07 -0.15 -0.22 0.09 -0.19 -0.29 -0.14 0.29 0.43 13 1 -0.07 0.15 -0.22 -0.09 0.19 -0.29 0.14 -0.29 0.43 14 1 -0.10 0.33 0.46 0.02 -0.03 -0.05 -0.05 0.15 0.21 15 1 0.10 -0.33 0.46 -0.02 0.03 -0.05 0.05 -0.15 0.21 16 1 -0.05 0.15 0.20 -0.03 0.07 0.09 -0.03 0.10 0.14 17 1 0.05 -0.15 0.20 0.03 -0.07 0.09 0.03 -0.10 0.14 18 1 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 19 1 -0.03 0.09 -0.13 0.13 -0.33 0.47 0.07 -0.18 0.26 20 1 0.03 -0.09 -0.13 -0.13 0.33 0.47 -0.07 0.18 0.26 52 53 54 A' A" A' Frequencies -- 3115.7583 3132.7184 3182.1102 Red. masses -- 1.1020 1.1006 1.1033 Frc consts -- 6.3030 6.3638 6.5820 IR Inten -- 39.5796 7.3562 8.6519 Atom AN X Y Z X Y Z X Y Z 1 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 2 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 3 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 4 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 5 6 -0.03 -0.09 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 6 6 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 7 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 8 6 -0.00 0.00 -0.00 0.00 -0.00 -0.09 -0.09 0.03 -0.00 9 1 0.00 -0.00 -0.00 -0.00 0.00 -0.02 0.90 -0.14 -0.00 10 1 0.00 -0.00 -0.00 -0.19 0.38 0.56 0.06 -0.14 -0.23 11 1 0.00 -0.00 0.00 0.19 -0.38 0.56 0.06 -0.14 0.23 12 1 -0.00 0.00 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 13 1 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 14 1 -0.00 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 15 1 -0.00 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 16 1 -0.01 0.03 0.05 -0.00 0.00 0.00 0.00 -0.00 -0.00 17 1 -0.01 0.03 -0.05 0.00 -0.00 0.00 0.00 -0.00 0.00 18 1 0.50 0.70 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 19 1 -0.08 0.18 -0.29 0.00 -0.00 0.00 0.00 0.00 0.00 20 1 -0.08 0.18 0.29 -0.00 0.00 0.00 0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 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 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 116.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 258.131677 2552.911681 2755.083672 X 0.954092 -0.299513 0.000000 Y 0.299513 0.954092 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.33554 0.03393 0.03144 Rotational constants (GHZ): 6.99155 0.70693 0.65506 Zero-point vibrational energy 462180.4 (Joules/Mol) 110.46376 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 56.76 76.64 112.86 145.48 172.20 (Kelvin) 274.22 347.05 363.41 428.71 613.55 677.85 868.01 932.03 1081.65 1172.74 1279.95 1360.30 1381.72 1415.23 1500.32 1547.73 1548.43 1553.23 1660.03 1728.92 1821.13 1849.21 1886.97 1905.73 1931.68 2018.63 2044.26 2074.02 2080.85 2160.03 2166.29 2186.13 2194.59 2201.36 2211.51 2226.78 2634.22 4355.77 4374.62 4381.74 4393.44 4408.87 4418.34 4429.35 4471.91 4480.07 4482.88 4507.28 4578.35 Zero-point correction= 0.176035 (Hartree/Particle) Thermal correction to Energy= 0.186180 Thermal correction to Enthalpy= 0.187124 Thermal correction to Gibbs Free Energy= 0.139258 Sum of electronic and zero-point Energies= -386.158664 Sum of electronic and thermal Energies= -386.148519 Sum of electronic and thermal Enthalpies= -386.147575 Sum of electronic and thermal Free Energies= -386.195441 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 116.830 33.942 100.743 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.163 Rotational 0.889 2.981 28.986 Vibrational 115.052 27.980 31.594 Vibration 1 0.594 1.981 5.286 Vibration 2 0.596 1.976 4.692 Vibration 3 0.600 1.964 3.930 Vibration 4 0.604 1.948 3.433 Vibration 5 0.609 1.933 3.105 Vibration 6 0.634 1.853 2.222 Vibration 7 0.658 1.777 1.794 Vibration 8 0.664 1.758 1.712 Vibration 9 0.691 1.678 1.428 Vibration 10 0.788 1.413 0.870 Vibration 11 0.828 1.314 0.734 Vibration 12 0.962 1.025 0.444 Q Log10(Q) Ln(Q) Total Bot 0.883093D-64 -64.053994 -147.489771 Total V=0 0.825101D+17 16.916507 38.951697 Vib (Bot) 0.372429D-77 -77.428956 -178.286760 Vib (Bot) 1 0.524445D+01 0.719700 1.657170 Vib (Bot) 2 0.387964D+01 0.588791 1.355742 Vib (Bot) 3 0.262612D+01 0.419315 0.965508 Vib (Bot) 4 0.202918D+01 0.307321 0.707633 Vib (Bot) 5 0.170761D+01 0.232389 0.535096 Vib (Bot) 6 0.104986D+01 0.021131 0.048656 Vib (Bot) 7 0.812461D+00 -0.090197 -0.207687 Vib (Bot) 8 0.771759D+00 -0.112519 -0.259083 Vib (Bot) 9 0.638973D+00 -0.194518 -0.447894 Vib (Bot) 10 0.409724D+00 -0.387509 -0.892272 Vib (Bot) 11 0.357681D+00 -0.446504 -1.028113 Vib (Bot) 12 0.246664D+00 -0.607894 -1.399729 Vib (V=0) 0.347972D+04 3.541545 8.154708 Vib (V=0) 1 0.576823D+01 0.761043 1.752365 Vib (V=0) 2 0.441173D+01 0.644609 1.484266 Vib (V=0) 3 0.317330D+01 0.501510 1.154771 Vib (V=0) 4 0.258988D+01 0.413279 0.951610 Vib (V=0) 5 0.227931D+01 0.357803 0.823872 Vib (V=0) 6 0.166284D+01 0.220851 0.508529 Vib (V=0) 7 0.145399D+01 0.162561 0.374310 Vib (V=0) 8 0.141957D+01 0.152157 0.350355 Vib (V=0) 9 0.131135D+01 0.117718 0.271056 Vib (V=0) 10 0.114643D+01 0.059348 0.136654 Vib (V=0) 11 0.111476D+01 0.047183 0.108644 Vib (V=0) 12 0.105753D+01 0.024294 0.055939 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.491599D+08 7.691611 17.710589 Rotational 0.482338D+06 5.683352 13.086401 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000006429 0.000000000 0.000000050 2 6 0.000007301 0.000000000 0.000012130 3 8 0.000001098 -0.000000000 0.000007418 4 6 0.000002252 0.000000000 0.000015952 5 6 -0.000005682 0.000000000 0.000029915 6 6 -0.000011415 0.000000000 -0.000008058 7 6 0.000009564 -0.000000000 0.000008349 8 6 0.000019457 -0.000000000 0.000019238 9 1 -0.000007840 -0.000000000 0.000013936 10 1 -0.000007168 -0.000044736 -0.000023767 11 1 -0.000007168 0.000044736 -0.000023767 12 1 0.000000653 0.000009199 -0.000013297 13 1 0.000000653 -0.000009199 -0.000013297 14 1 -0.000006397 0.000032767 -0.000001378 15 1 -0.000006397 -0.000032767 -0.000001378 16 1 0.000005858 -0.000037714 0.000002225 17 1 0.000005858 0.000037714 0.000002225 18 1 -0.000000205 -0.000000000 0.000001481 19 1 0.000003003 -0.000016948 -0.000013989 20 1 0.000003003 0.000016948 -0.000013989 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044736 RMS 0.000015677 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000045938 RMS 0.000011763 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00021 0.00193 0.00213 0.00255 0.00295 Eigenvalues --- 0.02198 0.03328 0.03855 0.04010 0.04090 Eigenvalues --- 0.04643 0.04757 0.04773 0.04843 0.05807 Eigenvalues --- 0.05811 0.06258 0.06976 0.07422 0.09789 Eigenvalues --- 0.09944 0.12216 0.12650 0.12750 0.13207 Eigenvalues --- 0.13640 0.14202 0.14466 0.15962 0.16343 Eigenvalues --- 0.20659 0.21174 0.23453 0.24177 0.25341 Eigenvalues --- 0.28309 0.29675 0.30701 0.32532 0.32924 Eigenvalues --- 0.33059 0.33387 0.33533 0.33551 0.33741 Eigenvalues --- 0.33885 0.34158 0.34464 0.34648 0.34761 Eigenvalues --- 0.35670 0.36527 0.45143 0.88396 Angle between quadratic step and forces= 41.06 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016800 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.31D-10 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28961 -0.00000 0.00000 0.00000 0.00000 2.28962 R2 2.55644 0.00000 0.00000 -0.00001 -0.00001 2.55643 R3 2.85682 -0.00000 0.00000 0.00001 0.00001 2.85683 R4 2.73140 0.00001 0.00000 0.00002 0.00002 2.73142 R5 2.87389 -0.00000 0.00000 -0.00000 -0.00000 2.87389 R6 2.07045 0.00002 0.00000 0.00005 0.00005 2.07050 R7 2.07045 0.00002 0.00000 0.00005 0.00005 2.07050 R8 2.89504 0.00000 0.00000 0.00001 0.00001 2.89505 R9 2.07044 -0.00000 0.00000 0.00000 0.00000 2.07044 R10 2.07261 -0.00002 0.00000 -0.00007 -0.00007 2.07254 R11 2.07261 -0.00002 0.00000 -0.00007 -0.00007 2.07254 R12 2.90003 0.00000 0.00000 -0.00004 -0.00004 2.89999 R13 2.07693 -0.00003 0.00000 -0.00008 -0.00008 2.07685 R14 2.07693 -0.00003 0.00000 -0.00008 -0.00008 2.07685 R15 2.07515 -0.00003 0.00000 -0.00007 -0.00007 2.07508 R16 2.07515 -0.00003 0.00000 -0.00007 -0.00007 2.07508 R17 2.06067 -0.00000 0.00000 0.00001 0.00001 2.06068 R18 2.06921 0.00002 0.00000 0.00005 0.00005 2.06926 R19 2.06921 0.00002 0.00000 0.00005 0.00005 2.06926 A1 2.15840 0.00001 0.00000 0.00001 0.00001 2.15841 A2 2.19092 -0.00001 0.00000 -0.00002 -0.00002 2.19091 A3 1.93387 0.00000 0.00000 0.00001 0.00001 1.93387 A4 2.02292 0.00001 0.00000 0.00002 0.00002 2.02295 A5 1.88096 -0.00002 0.00000 -0.00010 -0.00010 1.88086 A6 1.90073 0.00001 0.00000 0.00002 0.00002 1.90075 A7 1.90073 0.00001 0.00000 0.00002 0.00002 1.90075 A8 1.95292 0.00001 0.00000 0.00005 0.00005 1.95298 A9 1.95292 0.00001 0.00000 0.00005 0.00005 1.95298 A10 1.87464 -0.00001 0.00000 -0.00005 -0.00005 1.87459 A11 1.94202 -0.00000 0.00000 -0.00002 -0.00002 1.94200 A12 1.94038 0.00000 0.00000 0.00001 0.00001 1.94039 A13 1.94038 0.00000 0.00000 0.00001 0.00001 1.94039 A14 1.88033 -0.00000 0.00000 -0.00002 -0.00002 1.88031 A15 1.88033 -0.00000 0.00000 -0.00002 -0.00002 1.88031 A16 1.87750 0.00000 0.00000 0.00003 0.00003 1.87754 A17 1.96866 -0.00001 0.00000 0.00001 0.00001 1.96867 A18 1.91010 0.00000 0.00000 0.00001 0.00001 1.91011 A19 1.91010 0.00000 0.00000 0.00001 0.00001 1.91011 A20 1.90957 0.00001 0.00000 0.00010 0.00010 1.90967 A21 1.90957 0.00001 0.00000 0.00010 0.00010 1.90967 A22 1.85220 -0.00001 0.00000 -0.00024 -0.00024 1.85195 A23 1.95946 0.00000 0.00000 0.00011 0.00011 1.95957 A24 1.90247 -0.00000 0.00000 -0.00003 -0.00003 1.90243 A25 1.90247 -0.00000 0.00000 -0.00003 -0.00003 1.90243 A26 1.91814 0.00001 0.00000 0.00009 0.00009 1.91823 A27 1.91814 0.00001 0.00000 0.00009 0.00009 1.91823 A28 1.86040 -0.00001 0.00000 -0.00023 -0.00023 1.86017 A29 1.91011 0.00002 0.00000 0.00003 0.00003 1.91013 A30 1.92258 -0.00002 0.00000 -0.00007 -0.00007 1.92251 A31 1.92258 -0.00002 0.00000 -0.00007 -0.00007 1.92251 A32 1.91802 -0.00001 0.00000 -0.00022 -0.00022 1.91780 A33 1.91802 -0.00001 0.00000 -0.00022 -0.00022 1.91780 A34 1.87231 0.00005 0.00000 0.00055 0.00055 1.87286 D1 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D4 2.11058 -0.00002 0.00000 -0.00029 -0.00029 2.11029 D5 -2.11058 0.00002 0.00000 0.00029 0.00029 -2.11029 D6 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D7 -1.03101 -0.00002 0.00000 -0.00029 -0.00029 -1.03130 D8 1.03101 0.00002 0.00000 0.00029 0.00029 1.03130 D9 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.01965 0.00000 0.00000 -0.00002 -0.00002 1.01963 D11 -1.01965 -0.00000 0.00000 0.00002 0.00002 -1.01963 D12 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D13 1.01211 -0.00001 0.00000 -0.00016 -0.00016 1.01195 D14 -1.01211 0.00001 0.00000 0.00016 0.00016 -1.01195 D15 -1.05242 -0.00000 0.00000 -0.00001 -0.00001 -1.05243 D16 3.10128 -0.00001 0.00000 -0.00016 -0.00016 3.10112 D17 1.07706 0.00001 0.00000 0.00015 0.00015 1.07721 D18 1.05242 0.00000 0.00000 0.00001 0.00001 1.05243 D19 -1.07706 -0.00001 0.00000 -0.00015 -0.00015 -1.07721 D20 -3.10128 0.00001 0.00000 0.00016 0.00016 -3.10112 D21 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D22 -1.01146 0.00001 0.00000 0.00014 0.00014 -1.01132 D23 1.01146 -0.00001 0.00000 -0.00014 -0.00014 1.01132 D24 -1.04564 -0.00000 0.00000 -0.00003 -0.00003 -1.04567 D25 1.08450 0.00001 0.00000 0.00011 0.00011 1.08461 D26 3.10741 -0.00001 0.00000 -0.00017 -0.00017 3.10724 D27 1.04564 0.00000 0.00000 0.00003 0.00003 1.04567 D28 -3.10741 0.00001 0.00000 0.00017 0.00017 -3.10724 D29 -1.08450 -0.00001 0.00000 -0.00011 -0.00011 -1.08461 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 -1.02106 0.00000 0.00000 0.00009 0.00009 -1.02097 D32 1.02106 -0.00000 0.00000 -0.00009 -0.00009 1.02097 D33 1.01116 -0.00000 0.00000 -0.00009 -0.00009 1.01107 D34 3.13170 -0.00000 0.00000 -0.00000 -0.00000 3.13170 D35 -1.10937 -0.00001 0.00000 -0.00018 -0.00018 -1.10955 D36 -1.01116 0.00000 0.00000 0.00009 0.00009 -1.01107 D37 1.10937 0.00001 0.00000 0.00018 0.00018 1.10955 D38 -3.13170 0.00000 0.00000 0.00000 0.00000 -3.13170 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000580 0.001800 YES RMS Displacement 0.000168 0.001200 YES Predicted change in Energy=-4.920239D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2116 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3528 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5118 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4454 -DE/DX = 0.0 ! ! R5 R(4,7) 1.5208 -DE/DX = 0.0 ! ! R6 R(4,12) 1.0956 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0956 -DE/DX = 0.0 ! ! R8 R(5,6) 1.532 -DE/DX = 0.0 ! ! R9 R(5,18) 1.0956 -DE/DX = 0.0 ! ! R10 R(5,19) 1.0968 -DE/DX = 0.0 ! ! R11 R(5,20) 1.0968 -DE/DX = 0.0 ! ! R12 R(6,7) 1.5346 -DE/DX = 0.0 ! ! R13 R(6,16) 1.0991 -DE/DX = 0.0 ! ! R14 R(6,17) 1.0991 -DE/DX = 0.0 ! ! R15 R(7,14) 1.0981 -DE/DX = 0.0 ! ! R16 R(7,15) 1.0981 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0905 -DE/DX = 0.0 ! ! R18 R(8,10) 1.095 -DE/DX = 0.0 ! ! R19 R(8,11) 1.095 -DE/DX = 0.0 ! ! A1 A(1,2,3) 123.6669 -DE/DX = 0.0 ! ! A2 A(1,2,8) 125.5307 -DE/DX = 0.0 ! ! A3 A(3,2,8) 110.8024 -DE/DX = 0.0 ! ! A4 A(2,3,4) 115.9049 -DE/DX = 0.0 ! ! A5 A(3,4,7) 107.7713 -DE/DX = 0.0 ! ! A6 A(3,4,12) 108.9039 -DE/DX = 0.0 ! ! A7 A(3,4,13) 108.9039 -DE/DX = 0.0 ! ! A8 A(7,4,12) 111.8943 -DE/DX = 0.0 ! ! A9 A(7,4,13) 111.8943 -DE/DX = 0.0 ! ! A10 A(12,4,13) 107.4089 -DE/DX = 0.0 ! ! A11 A(6,5,18) 111.2697 -DE/DX = 0.0 ! ! A12 A(6,5,19) 111.1755 -DE/DX = 0.0 ! ! A13 A(6,5,20) 111.1755 -DE/DX = 0.0 ! ! A14 A(18,5,19) 107.7352 -DE/DX = 0.0 ! ! A15 A(18,5,20) 107.7352 -DE/DX = 0.0 ! ! A16 A(19,5,20) 107.5729 -DE/DX = 0.0 ! ! A17 A(5,6,7) 112.7958 -DE/DX = 0.0 ! ! A18 A(5,6,16) 109.4407 -DE/DX = 0.0 ! ! A19 A(5,6,17) 109.4407 -DE/DX = 0.0 ! ! A20 A(7,6,16) 109.4106 -DE/DX = 0.0 ! ! A21 A(7,6,17) 109.4106 -DE/DX = 0.0 ! ! A22 A(16,6,17) 106.1231 -DE/DX = 0.0 ! ! A23 A(4,7,6) 112.2689 -DE/DX = 0.0 ! ! A24 A(4,7,14) 109.0034 -DE/DX = 0.0 ! ! A25 A(4,7,15) 109.0034 -DE/DX = 0.0 ! ! A26 A(6,7,14) 109.9016 -DE/DX = 0.0 ! ! A27 A(6,7,15) 109.9016 -DE/DX = 0.0 ! ! A28 A(14,7,15) 106.5929 -DE/DX = 0.0 ! ! A29 A(2,8,9) 109.441 -DE/DX = 0.0 ! ! A30 A(2,8,10) 110.1558 -DE/DX = 0.0 ! ! A31 A(2,8,11) 110.1558 -DE/DX = 0.0 ! ! A32 A(9,8,10) 109.8942 -DE/DX = 0.0 ! ! A33 A(9,8,11) 109.8942 -DE/DX = 0.0 ! ! A34 A(10,8,11) 107.2753 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(8,2,3,4) 180.0 -DE/DX = 0.0 ! ! D3 D(1,2,8,9) 0.0 -DE/DX = 0.0 ! ! D4 D(1,2,8,10) 120.9276 -DE/DX = 0.0 ! ! D5 D(1,2,8,11) -120.9276 -DE/DX = 0.0 ! ! D6 D(3,2,8,9) 180.0 -DE/DX = 0.0 ! ! D7 D(3,2,8,10) -59.0724 -DE/DX = 0.0 ! ! D8 D(3,2,8,11) 59.0724 -DE/DX = 0.0 ! ! D9 D(2,3,4,7) 180.0 -DE/DX = 0.0 ! ! D10 D(2,3,4,12) 58.4216 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) -58.4216 -DE/DX = 0.0 ! ! D12 D(3,4,7,6) 180.0 -DE/DX = 0.0 ! ! D13 D(3,4,7,14) 57.9897 -DE/DX = 0.0 ! ! D14 D(3,4,7,15) -57.9897 -DE/DX = 0.0 ! ! D15 D(12,4,7,6) -60.2993 -DE/DX = 0.0 ! ! D16 D(12,4,7,14) 177.6904 -DE/DX = 0.0 ! ! D17 D(12,4,7,15) 61.7111 -DE/DX = 0.0 ! ! D18 D(13,4,7,6) 60.2993 -DE/DX = 0.0 ! ! D19 D(13,4,7,14) -61.7111 -DE/DX = 0.0 ! ! D20 D(13,4,7,15) -177.6904 -DE/DX = 0.0 ! ! D21 D(18,5,6,7) 180.0 -DE/DX = 0.0 ! ! D22 D(18,5,6,16) -57.9523 -DE/DX = 0.0 ! ! D23 D(18,5,6,17) 57.9523 -DE/DX = 0.0 ! ! D24 D(19,5,6,7) -59.9105 -DE/DX = 0.0 ! ! D25 D(19,5,6,16) 62.1372 -DE/DX = 0.0 ! ! D26 D(19,5,6,17) 178.0418 -DE/DX = 0.0 ! ! D27 D(20,5,6,7) 59.9105 -DE/DX = 0.0 ! ! D28 D(20,5,6,16) -178.0418 -DE/DX = 0.0 ! ! D29 D(20,5,6,17) -62.1372 -DE/DX = 0.0 ! ! D30 D(5,6,7,4) 180.0 -DE/DX = 0.0 ! ! D31 D(5,6,7,14) -58.5022 -DE/DX = 0.0 ! ! D32 D(5,6,7,15) 58.5022 -DE/DX = 0.0 ! ! D33 D(16,6,7,4) 57.9353 -DE/DX = 0.0 ! ! D34 D(16,6,7,14) 179.4331 -DE/DX = 0.0 ! ! D35 D(16,6,7,15) -63.5625 -DE/DX = 0.0 ! ! D36 D(17,6,7,4) -57.9353 -DE/DX = 0.0 ! ! D37 D(17,6,7,14) 63.5625 -DE/DX = 0.0 ! ! D38 D(17,6,7,15) -179.4331 -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 0.799305D+00 0.203163D+01 0.677679D+01 x 0.360591D+00 0.916531D+00 0.305722D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.713346D+00 0.181315D+01 0.604800D+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 0.700222D+02 0.103762D+02 0.115451D+02 aniso 0.282756D+02 0.419001D+01 0.466202D+01 xx 0.875455D+02 0.129729D+02 0.144343D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.557853D+02 0.826652D+01 0.919775D+01 zx 0.249498D+01 0.369717D+00 0.411366D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.667358D+02 0.988922D+01 0.110032D+02 ---------------------------------------------------------------------- Dipole orientation: 8 -0.00000000 0.00000000 -0.00000000 6 -1.03291525 0.00000000 2.04338451 8 0.22658666 0.00000000 4.26802288 6 2.95256288 0.00000000 4.09595142 6 7.98037070 0.00000000 9.50277415 6 6.90008246 0.00000000 6.81683967 6 4.00039521 0.00000000 6.77201065 6 -3.85675834 0.00000000 2.47622057 1 -4.82911617 -0.00000000 0.65938467 1 -4.41026429 -1.66629960 3.57107147 1 -4.41026429 1.66629960 3.57107147 1 3.55739858 1.66873102 3.02998669 1 3.55739858 -1.66873102 3.02998669 1 3.27832765 -1.66372838 7.78041475 1 3.27832765 1.66372838 7.78041475 1 7.60631160 1.66005094 5.78771030 1 7.60631160 -1.66005094 5.78771030 1 10.05067692 0.00000000 9.47963185 1 7.36078474 1.67222044 10.55893925 1 7.36078474 -1.67222044 10.55893925 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.799305D+00 0.203163D+01 0.677679D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.799305D+00 0.203163D+01 0.677679D+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 0.700222D+02 0.103762D+02 0.115451D+02 aniso 0.282756D+02 0.419001D+01 0.466202D+01 xx 0.813013D+02 0.120476D+02 0.134048D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.557853D+02 0.826652D+01 0.919775D+01 zx 0.985772D+01 0.146076D+01 0.162532D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.729800D+02 0.108145D+02 0.120328D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\Freq\RB3LYP\6-31G(d)\C6H12O2\BESSELMAN\31-Aug-20 20\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\C6H12O2 n-butyl acetate (0°)\\0,1\O,0.,0.,0.\C,0.,0.,1.211611 769\O,1.1259065458,0.,1.9615597026\C,2.3722206629,0.,1.2295287711\C,6. 0374556849,0.,2.5827214272\C,4.8860617595,0.,1.5721345896\C,3.50592918 6,0.,2.2431999791\C,-1.2302817165,-0.0000000001,2.0901571476\H,-2.1232 252966,0.,1.4642520816\H,-1.2303134486,-0.8817677729,2.7393580214\H,-1 .2303134486,0.8817677728,2.7393580215\H,2.4033897561,0.8830544275,0.58 17160708\H,2.4033897561,-0.8830544274,0.5817160707\H,3.4056538586,-0.8 80407144,2.8918151491\H,3.4056538585,0.8804071439,2.8918151492\H,4.973 9094016,0.8784611284,0.9175126054\H,4.9739094017,-0.8784611283,0.91751 26053\H,7.0096711563,0.,2.077551861\H,5.9969810646,0.8849009472,3.2294 273735\H,5.9969810646,-0.8849009473,3.2294273735\\Version=ES64L-G16Rev C.01\State=1-A'\HF=-386.3346987\RMSD=4.253e-09\RMSF=1.568e-05\ZeroPoin t=0.1760352\Thermal=0.1861797\ETot=-386.148519\HTot=-386.1475749\GTot= -386.1954411\Dipole=0.3605912,0.,0.7133465\DipoleDeriv=-0.7570134,0.,0 .0803645,0.,-0.3231581,0.,-0.2942513,0.,-1.0167909,1.8780787,0.,0.0727 653,0.,0.2503388,0.,0.5749241,0.,1.3649359,-1.8843994,0.,-0.2345959,0. ,-0.2611768,0.,-0.2653166,0.,-0.6434903,0.9880648,0.,-0.0010827,0.,0.3 556782,0.,-0.1694526,0.,0.321612,0.0392734,0.,-0.0357704,0.,0.1281248, 0.,0.0455342,0.,0.1138793,0.134689,0.,0.0012969,0.,0.1707771,0.,-0.099 5289,0.,0.110005,-0.0141339,0.,-0.0115882,0.,0.1612704,0.,-0.019715,0. ,0.0833701,-0.1912613,0.,0.1442789,0.,0.0522169,0.,0.1597214,0.,-0.087 2811,-0.0622741,0.,-0.0382606,0.,0.0794061,0.,-0.0661372,0.,0.0135945, 0.045641,0.0285109,0.0040769,-0.0019017,-0.0174662,0.0821628,0.0098609 ,0.0735519,0.0304645,0.045641,-0.0285109,0.0040769,0.0019017,-0.017466 2,-0.0821628,0.0098609,-0.0735519,0.0304645,-0.0575384,0.0090539,-0.01 66937,-0.0135807,-0.0755312,0.0797728,0.0536326,0.0644187,-0.0166645,- 0.0575384,-0.0090539,-0.0166937,0.0135807,-0.0755312,-0.0797728,0.0536 326,-0.0644187,-0.0166645,0.0100278,-0.01133,0.0096598,-0.0163934,-0.0 756542,0.1012392,-0.0021292,0.0863978,-0.043438,0.0100278,0.01133,0.00 96598,0.0163934,-0.0756542,-0.1012392,-0.0021292,-0.0863978,-0.043438, -0.0105911,0.0057725,-0.0132671,-0.011915,-0.0862485,0.1169157,0.00963 12,0.1016042,-0.0613954,-0.0105911,-0.0057725,-0.0132671,0.011915,-0.0 862485,-0.1169157,0.0096312,-0.1016042,-0.0613954,-0.1854376,0.,0.0457 261,0.,0.0668716,0.,0.0677969,0.,-0.0000121,0.0396676,0.0317583,0.0046 572,-0.0034496,-0.0852744,-0.1094777,-0.0377829,-0.0928151,-0.0388778, 0.0396676,-0.0317583,0.0046572,0.0034496,-0.0852744,0.1094777,-0.03778 29,0.0928151,-0.0388778\Polar=87.5454886,0.,55.7852665,2.4949754,0.,66 .7357925\Quadrupole=2.6797113,1.161319,-3.8410303,0.,-4.3568609,0.\PG= CS [SG(C6H2O2),X(H10)]\NImag=0\\0.10796060,0.,0.03009062,0.00892403,0. ,0.86006527,-0.11800206,0.,0.03031196,0.58381250,0.,-0.07681545,0.,0., 0.22833086,0.01940025,0.,-0.74432373,-0.03538405,0.,1.00903732,-0.0024 3155,0.,-0.06213896,-0.22684350,0.,-0.06230988,0.49972220,0.,0.0290715 1,0.,0.,-0.06519251,0.,0.,0.07728517,-0.06112330,0.,-0.07197391,-0.047 19640,0.,-0.15244133,0.03081126,0.,0.35200512,0.00608234,0.,0.01846267 ,-0.06805101,0.,-0.00536538,-0.13114186,0.,0.03533508,0.44335699,0.,-0 .00658165,0.,0.,0.00033020,0.,0.,-0.06996633,0.,0.,0.62128476,-0.00475 179,0.,-0.00918230,-0.00563328,0.,0.02769043,0.05983828,0.,-0.13043742 ,0.03715474,0.,0.55208436,-0.00002851,0.,-0.00029674,0.00008904,0.,0.0 0076675,-0.00176686,0.,-0.00134846,-0.00258167,0.,0.00395537,0.5258488 7,0.,0.00004893,0.,0.,0.00003596,0.,0.,0.00052458,0.,0.,-0.00090487,0. ,0.,0.57339748,0.00026367,0.,0.00052122,-0.00071130,0.,-0.00111824,0.0 0323835,0.,0.00121280,0.00143757,0.,-0.00337753,-0.05191858,0.,0.53309 197,0.00052969,0.,-0.00020081,-0.00033420,0.,0.00151317,-0.00315378,0. ,-0.00281974,-0.02746306,0.,0.00900430,-0.14184426,0.,-0.05827641,0.45 854411,0.,-0.00026287,0.,0.,0.00059964,0.,0.,0.00047867,0.,0.,-0.00124 515,0.,0.,-0.08124482,0.,0.,0.59408620,-0.00027335,0.,-0.00125956,0.00 068085,0.,0.00331548,-0.00975833,0.,-0.00396859,-0.01324920,0.,0.01452 263,-0.05662880,0.,-0.13339080,-0.00482917,0.,0.53498736,0.00136069,0. ,-0.00209521,-0.00137538,0.,0.00669547,-0.04542059,0.,-0.01905118,-0.1 2887286,0.,-0.05800025,-0.03043247,0.,0.00963826,-0.16081367,0.,0.0427 1022,0.47171744,0.,0.00108944,0.,0.,-0.00036329,0.,0.,0.00074049,0.,0. ,-0.08741660,0.,0.,-0.00006149,0.,0.,-0.08227062,0.,0.,0.60235794,-0.0 0160865,0.,0.00291298,0.00109446,0.,-0.00801067,0.02437082,0.,0.015818 31,-0.07353392,0.,-0.14868293,-0.02071907,0.,0.01325172,0.04504848,0., -0.10608924,-0.00484192,0.,0.54865565,0.00738509,0.,0.00788211,-0.1659 4148,0.,0.05059567,-0.04736907,0.,0.01536302,0.00153643,0.,-0.00472341 ,-0.00013180,0.,0.00022948,-0.00012221,0.,-0.00068070,-0.00114510,0.,0 .00125969,0.54172881,0.,0.02492041,0.,0.,-0.09094291,0.,0.,0.01031465, 0.,0.,0.00495617,0.,0.,-0.00002380,0.,0.,-0.00008819,0.,0.,0.00025694, 0.,0.,0.54452661,0.03192583,0.,-0.03882196,0.05170506,0.,-0.11171005,- 0.01516313,0.,0.01357525,-0.00393008,0.,-0.00206956,-0.00012617,0.,0.0 0012195,-0.00023396,0.,-0.00049299,-0.00099022,0.,0.00107927,0.0690348 8,0.,0.56056934,0.00423642,0.,0.00027036,-0.02123140,0.,-0.02138482,-0 .00641335,0.,0.00462169,0.00037200,0.,-0.00131311,-0.00005549,0.,0.000 09127,-0.00005196,0.,-0.00027002,-0.00038468,0.,0.00049845,-0.23478308 ,0.,-0.12872610,0.25417270,0.,-0.00049513,0.,0.,-0.00258334,0.,0.,0.00 119078,0.,0.,0.00084660,0.,0.,-0.00000753,0.,0.,0.00000958,0.,0.,-0.00 002080,0.,0.,-0.05037264,0.,0.,0.04785902,-0.00113368,0.,0.00117804,0. 01763636,0.,0.01255038,0.00452963,0.,-0.00207167,0.00069281,0.,0.00078 864,0.00003465,0.,-0.00004048,0.00006527,0.,0.00014382,0.00024649,0.,- 0.00031749,-0.13624928,0.,-0.14487031,0.14244571,0.,0.15216810,-0.0029 3078,0.00327684,0.00278525,0.00394145,-0.02684208,0.01538866,-0.001166 09,0.00206170,-0.00106754,0.00014720,0.00068308,0.00007653,-0.00000002 ,-0.00000762,0.00000257,-0.00001301,-0.00000383,-0.00000265,0.00005150 ,0.00000124,0.00003773,-0.05021499,-0.00067077,-0.00170327,0.00225819, 0.02326684,-0.01413436,0.04836035,0.00014165,-0.00093552,-0.00154586,0 .00080784,0.00242106,-0.00061256,-0.00020722,0.00035369,-0.00051157,-0 .00031053,0.00016053,-0.00002505,-0.00000162,-0.00000158,0.00000385,-0 .00001376,0.00000642,-0.00001274,-0.00001076,-0.00002127,0.00003707,0. 00027191,-0.22127545,0.12998136,0.00079855,0.00179027,-0.00213117,-0.0 0162548,0.23891886,0.00426159,-0.00262784,-0.00146429,-0.00244538,0.01 702517,-0.01483081,-0.00092822,-0.00119093,0.00118611,0.00034498,-0.00 069459,-0.00010848,0.00000204,0.00000510,-0.00000126,-0.00000447,0.000 00769,0.00000144,-0.00002120,0.00000462,0.00001485,-0.00163840,0.13176 575,-0.13871818,0.00180944,0.01417823,-0.00977601,-0.00084271,-0.14180 163,0.15023611,-0.00293078,-0.00327684,0.00278525,0.00394145,0.0268420 8,0.01538866,-0.00116609,-0.00206170,-0.00106754,0.00014720,-0.0006830 8,0.00007653,-0.00000002,0.00000762,0.00000257,-0.00001301,0.00000383, -0.00000265,0.00005150,-0.00000124,0.00003773,-0.05021499,0.00067077,- 0.00170327,0.00225819,-0.02326684,-0.01413436,-0.00039666,0.00007313,- 0.00040684,0.04836035,-0.00014165,-0.00093552,0.00154586,-0.00080784,0 .00242106,0.00061256,0.00020722,0.00035369,0.00051157,0.00031053,0.000 16053,0.00002505,0.00000162,-0.00000158,-0.00000385,0.00001376,0.00000 642,0.00001274,0.00001076,-0.00002127,-0.00003707,-0.00027191,-0.22127 545,-0.12998136,-0.00079855,0.00179027,0.00213117,-0.00007313,-0.02141 762,-0.01674094,0.00162548,0.23891886,0.00426159,0.00262784,-0.0014642 9,-0.00244538,-0.01702517,-0.01483081,-0.00092822,0.00119093,0.0011861 1,0.00034498,0.00069459,-0.00010848,0.00000204,-0.00000510,-0.00000126 ,-0.00000447,-0.00000769,0.00000144,-0.00002119,-0.00000462,0.00001485 ,-0.00163840,-0.13176575,-0.13871818,0.00180944,-0.01417823,-0.0097760 1,-0.00040684,0.01674094,0.01340415,-0.00084271,0.14180163,0.15023611, -0.00003746,0.00010983,-0.00375191,0.00496804,-0.00160715,0.00818654,- 0.01872564,-0.02657970,0.02358075,-0.04836400,0.00465971,-0.00310586,- 0.00011036,-0.00006713,-0.00001520,0.00179639,0.00079637,-0.00069672,0 .00131355,0.02137422,-0.01398131,-0.00037742,0.00090334,-0.00008047,-0 .00019737,0.00013103,-0.00000114,0.00014427,0.00008654,-0.00024033,-0. 00014904,-0.00001133,0.00008341,0.06077552,0.00127348,0.00040373,-0.00 195661,0.00191357,0.00084170,0.00356137,-0.00525488,0.00670489,-0.0012 4515,-0.00157244,-0.23136804,0.12024313,0.00021156,0.00028254,-0.00026 248,-0.00003892,-0.00000477,0.00012584,0.00005341,0.00178543,-0.001378 30,-0.00020722,-0.00043694,-0.00025479,-0.00008016,-0.00000977,0.00004 401,0.00000439,0.00001864,-0.00002824,0.00009604,-0.00002958,-0.000110 59,0.00255957,0.24098442,0.00028644,-0.00023968,0.00155256,-0.00384376 ,0.00004129,-0.00226195,0.01375785,0.01290716,-0.01366079,0.00020950,0 .11879243,-0.13510470,-0.00013969,-0.00032733,0.00009918,0.00093745,0. 00019811,0.00014459,-0.00103268,0.01868445,-0.01226647,0.00034532,0.00 012575,0.00004847,0.00009958,-0.00008536,-0.00000825,-0.00005201,-0.00 008738,0.00003336,-0.00002727,0.00001368,-0.00001041,-0.00635480,-0.13 380992,0.14999759,-0.00003746,-0.00010983,-0.00375191,0.00496804,0.001 60715,0.00818654,-0.01872564,0.02657970,0.02358075,-0.04836400,-0.0046 5971,-0.00310586,-0.00011036,0.00006713,-0.00001520,0.00179639,-0.0007 9637,-0.00069672,0.00131355,-0.02137422,-0.01398131,-0.00037742,-0.000 90334,-0.00008047,-0.00019737,-0.00013103,-0.00000114,-0.00014904,0.00 001133,0.00008341,0.00014427,-0.00008654,-0.00024033,0.00235391,0.0005 3361,-0.00146366,0.06077552,-0.00127348,0.00040373,0.00195661,-0.00191 357,0.00084170,-0.00356137,0.00525488,0.00670489,0.00124515,0.00157244 ,-0.23136804,-0.12024313,-0.00021156,0.00028254,0.00026248,0.00003892, -0.00000477,-0.00012584,-0.00005341,0.00178543,0.00137830,0.00020722,- 0.00043694,0.00025479,0.00008016,-0.00000977,-0.00004401,-0.00009604,- 0.00002958,0.00011059,-0.00000439,0.00001864,0.00002824,-0.00053361,-0 .02201584,-0.01548036,-0.00255957,0.24098442,0.00028644,0.00023968,0.0 0155256,-0.00384376,-0.00004129,-0.00226195,0.01375785,-0.01290716,-0. 01366079,0.00020950,-0.11879243,-0.13510470,-0.00013969,0.00032733,0.0 0009918,0.00093745,-0.00019811,0.00014459,-0.00103268,-0.01868445,-0.0 1226647,0.00034532,-0.00012575,0.00004847,0.00009958,0.00008536,-0.000 00825,-0.00002727,-0.00001368,-0.00001041,-0.00005201,0.00008738,0.000 03336,-0.00146366,0.01548036,0.01202191,-0.00635480,0.13380992,0.14999 759,-0.00048345,-0.00014391,0.00065883,-0.00033751,-0.00011076,-0.0011 3450,0.00281837,-0.00024072,0.00072762,0.00058456,0.02314034,-0.016813 66,0.00184581,-0.00099874,0.00079124,-0.00425107,-0.02605965,0.0182329 2,-0.05018735,-0.01894135,0.01333430,0.00004948,0.00002339,0.00004229, 0.00002462,-0.00000714,0.00000081,-0.00003277,-0.00001750,0.00001846,- 0.00001207,0.00001486,0.00000620,-0.00384011,-0.00041795,-0.00311467,0 .00090549,-0.00049188,0.00096412,0.05735841,-0.00003725,-0.00005701,-0 .00027994,0.00022081,0.00009702,0.00005593,0.00040115,0.00044914,-0.00 040242,-0.00021198,0.00015677,-0.00028788,0.00023211,0.00010809,-0.000 09490,-0.00005289,0.00048647,-0.00053399,-0.01774496,-0.21947338,0.118 20792,0.00003172,-0.00004617,0.00003214,0.00001544,0.00000806,-0.00002 627,0.00003102,0.00002837,0.00000291,0.00001110,-0.00001787,0.00001019 ,-0.00043356,0.00160978,-0.00012876,0.00060728,0.00102626,0.00006431,0 .02013983,0.23433425,-0.00036847,-0.00016627,0.00037363,-0.00007026,-0 .00011422,-0.00057862,0.00118427,-0.00116413,0.00158883,0.00193917,0.0 2135186,-0.01601665,-0.00099788,-0.00049794,0.00052620,0.00241148,0.01 228684,-0.00957816,0.01151202,0.11700668,-0.13593892,-0.00003129,0.000 05437,-0.00000193,-0.00001273,0.00000274,0.00000886,-0.00002380,-0.000 00494,0.00002435,-0.00001326,0.00000155,0.00001427,-0.00361421,-0.0004 7511,-0.00210839,0.00077399,-0.00016557,0.00070687,-0.01327281,-0.1316 6391,0.14851288,-0.00048345,0.00014391,0.00065883,-0.00033751,0.000110 76,-0.00113451,0.00281837,0.00024072,0.00072762,0.00058456,-0.02314033 ,-0.01681366,0.00184581,0.00099874,0.00079124,-0.00425107,0.02605965,0 .01823292,-0.05018735,0.01894135,0.01333430,0.00004948,-0.00002339,0.0 0004229,0.00002462,0.00000714,0.00000081,-0.00001207,-0.00001486,0.000 00620,-0.00003277,0.00001750,0.00001846,0.00090549,0.00049188,0.000964 12,-0.00384011,0.00041795,-0.00311467,0.00000595,-0.00237942,-0.001859 52,0.05735841,0.00003725,-0.00005701,0.00027994,-0.00022081,0.00009702 ,-0.00005593,-0.00040115,0.00044914,0.00040242,0.00021198,0.00015677,0 .00028788,-0.00023211,0.00010809,0.00009490,0.00005289,0.00048647,0.00 053399,0.01774496,-0.21947338,-0.11820792,-0.00003172,-0.00004617,-0.0 0003214,-0.00001544,0.00000806,0.00002627,-0.00001110,-0.00001787,-0.0 0001019,-0.00003102,0.00002837,-0.00000291,-0.00060728,0.00102626,-0.0 0006431,0.00043356,0.00160978,0.00012876,0.00237942,-0.02170784,-0.015 71111,-0.02013983,0.23433425,-0.00036847,0.00016627,0.00037363,-0.0000 7026,0.00011422,-0.00057862,0.00118427,0.00116413,0.00158883,0.0019391 7,-0.02135186,-0.01601665,-0.00099788,0.00049794,0.00052620,0.00241148 ,-0.01228684,-0.00957816,0.01151202,-0.11700668,-0.13593892,-0.0000312 9,-0.00005437,-0.00000193,-0.00001273,-0.00000274,0.00000886,-0.000013 26,-0.00000155,0.00001427,-0.00002380,0.00000494,0.00002435,0.00077399 ,0.00016557,0.00070687,-0.00361421,0.00047511,-0.00210839,-0.00185952, 0.01571111,0.01230561,-0.01327281,0.13166391,0.14851288,-0.00001335,0. 00003671,-0.00014004,0.00011588,0.00004826,0.00003789,0.00018545,0.000 56361,-0.00040588,0.00099551,-0.00162085,0.00154198,0.00098389,0.02217 468,-0.01628335,-0.05033528,-0.01581777,0.01253089,-0.00410293,-0.0263 4407,0.01827663,0.00001404,-0.00004146,0.00001751,0.00000506,-0.000000 84,-0.00000899,0.00000858,0.00000863,0.00000079,0.00000923,-0.00000631 ,-0.00000012,-0.00039974,0.00058950,-0.00064671,-0.00009476,0.00006872 ,-0.00009413,-0.00568326,0.00034162,0.00259744,0.00129611,0.00050403,- 0.00056074,0.05916789,-0.00000175,0.00005622,-0.00013877,0.00001869,-0 .00005194,0.00019925,-0.00017013,0.00026249,-0.00039259,0.00043439,-0. 00020490,0.00049388,0.00028011,0.00092558,-0.00086951,-0.01591075,-0.2 1590977,0.11731102,-0.00049883,0.00038554,-0.00062576,-0.00001698,-0.0 0001114,-0.00001892,-0.00000804,-0.00000289,0.00000091,0.00000731,0.00 000337,-0.00000195,0.00000613,-0.00000347,0.00000071,-0.00056902,0.000 29284,-0.00031269,0.00000524,-0.00001389,0.00009551,0.00022338,0.00168 128,-0.00026186,-0.00045573,0.00091244,0.00001160,0.01790735,0.2313541 1,0.00008282,-0.00001942,0.00009142,-0.00010777,-0.00001645,-0.0000606 2,0.00001865,-0.00032821,0.00018587,-0.00094415,-0.00004401,-0.0000629 2,0.00064692,0.01867116,-0.01407192,0.01224071,0.11684005,-0.13620323, 0.00249561,0.01290607,-0.00972596,0.00001924,0.00002455,0.00000484,0.0 0000763,0.00000101,0.00000176,-0.00000699,-0.00000713,-0.00000180,-0.0 0000402,0.00000465,-0.00000517,0.00042185,-0.00015312,0.00062179,0.000 04169,-0.00008462,0.00006144,0.00286500,-0.00023137,-0.00065167,-0.000 60215,-0.00005101,0.00011427,-0.01259838,-0.13094385,0.14790491,-0.000 01335,-0.00003671,-0.00014004,0.00011588,-0.00004826,0.00003789,0.0001 8545,-0.00056361,-0.00040588,0.00099551,0.00162085,0.00154198,0.000983 89,-0.02217468,-0.01628335,-0.05033528,0.01581777,0.01253089,-0.004102 93,0.02634407,0.01827663,0.00001404,0.00004146,0.00001751,0.00000506,0 .00000084,-0.00000899,0.00000923,0.00000631,-0.00000012,0.00000858,-0. 00000863,0.00000079,-0.00009476,-0.00006872,-0.00009413,-0.00039974,-0 .00058950,-0.00064671,0.00129611,-0.00050403,-0.00056074,-0.00568326,- 0.00034162,0.00259744,-0.00016292,-0.00213800,-0.00177271,0.05916789,0 .00000175,0.00005622,0.00013877,-0.00001869,-0.00005194,-0.00019925,0. 00017013,0.00026249,0.00039259,-0.00043439,-0.00020490,-0.00049388,-0. 00028011,0.00092558,0.00086951,0.01591075,-0.21590977,-0.11731102,0.00 049883,0.00038554,0.00062576,0.00001698,-0.00001114,0.00001892,0.00000 804,-0.00000289,-0.00000091,-0.00000613,-0.00000347,-0.00000071,-0.000 00731,0.00000337,0.00000195,-0.00000524,-0.00001389,-0.00009551,0.0005 6902,0.00029284,0.00031269,0.00045573,0.00091244,-0.00001160,-0.000223 38,0.00168128,0.00026186,0.00213800,-0.02222640,-0.01573869,-0.0179073 5,0.23135411,0.00008282,0.00001942,0.00009142,-0.00010777,0.00001645,- 0.00006062,0.00001865,0.00032821,0.00018587,-0.00094415,0.00004401,-0. 00006292,0.00064692,-0.01867116,-0.01407192,0.01224071,-0.11684005,-0. 13620323,0.00249561,-0.01290607,-0.00972596,0.00001924,-0.00002455,0.0 0000484,0.00000763,-0.00000101,0.00000176,-0.00000402,-0.00000465,-0.0 0000517,-0.00000699,0.00000713,-0.00000180,0.00004169,0.00008462,0.000 06144,0.00042185,0.00015312,0.00062179,-0.00060215,0.00005101,0.000114 27,0.00286500,0.00023137,-0.00065167,-0.00177271,0.01573869,0.01270559 ,-0.01259838,0.13094385,0.14790491,-0.00019871,0.,-0.00031850,0.000588 48,0.,0.00063820,-0.00142733,0.,-0.00058303,-0.00004779,0.,0.00154757, -0.25397927,0.,0.11030600,-0.02087483,0.,0.01264330,-0.00252646,0.,-0. 00572808,-0.00011089,0.,-0.00005306,-0.00004783,0.,0.00001695,0.000001 69,0.00000064,0.00000225,0.00000169,-0.00000064,0.00000225,-0.00005365 ,0.00007815,-0.00004845,-0.00005365,-0.00007815,-0.00004845,0.00034764 ,-0.00009353,-0.00007495,0.00034764,0.00009353,-0.00007495,0.00086232, 0.00057649,0.00009535,0.00086232,-0.00057649,0.00009534,0.27675013,0., -0.00000682,0.,0.,0.00000013,0.,0.,0.00000463,0.,0.,0.00061681,0.,0.,- 0.05000508,0.,0.,-0.00136799,0.,0.,0.00022063,0.,0.,-0.00000251,0.,0., 0.00000105,0.,0.00000076,0.00000013,0.00000019,-0.00000076,0.00000013, -0.00000019,-0.00005498,-0.00002878,-0.00006431,0.00005498,-0.00002878 ,0.00006431,0.00037440,0.00024780,-0.00027500,-0.00037440,0.00024780,0 .00027500,0.00025227,0.00004674,-0.00031195,-0.00025227,0.00004674,0.0 0031195,0.,0.04813863,-0.00002558,0.,-0.00012264,0.00009440,0.,0.00029 048,-0.00086320,0.,-0.00036353,-0.00058341,0.,0.00116174,0.11130479,0. ,-0.10851401,-0.02218533,0.,0.01221896,-0.00292214,0.,-0.00372418,-0.0 0005602,0.,-0.00004023,-0.00002273,0.,0.00001341,-0.00000280,-0.000002 96,-0.00000072,-0.00000280,0.00000296,-0.00000072,0.00004588,0.0000591 6,0.00003106,0.00004588,-0.00005916,0.00003106,-0.00005642,-0.00027367 ,-0.00001946,-0.00005642,0.00027367,-0.00001946,0.00083276,0.00007250, 0.00100337,0.00083276,-0.00007250,0.00100337,-0.11906588,0.,0.11566557 ,0.00001803,0.00000690,0.00004742,-0.00004336,-0.00000076,-0.00006127, 0.00001077,0.00010966,0.00016059,0.00004197,0.00004597,-0.00023819,-0. 05027811,0.01036985,0.00835558,0.00059504,-0.02220867,-0.01523684,0.00 187177,-0.00131495,-0.00058748,0.00000554,-0.00000711,0.00000240,0.000 00283,0.00000007,0.00000121,-0.00000285,-0.00000216,-0.00000099,-0.000 00421,0.00000264,-0.00000051,0.00002974,-0.00001687,0.00000301,0.00006 266,0.00014801,0.00021456,-0.00010283,0.00001698,0.00005539,-0.0003060 0,0.00059143,0.00042617,0.00095936,0.00034617,0.00090954,-0.00381109,0 .00003603,-0.00380883,-0.00022075,0.02521670,0.01634314,0.05201632,-0. 00002394,0.00000309,-0.00000698,0.00006914,-0.00000747,0.00004367,-0.0 0022579,0.00000396,-0.00003829,-0.00002034,0.00029566,0.00025322,0.009 91205,-0.22219432,-0.12265004,-0.00030052,0.00107442,0.00072198,0.0002 0849,0.00005736,0.00012106,-0.00001659,-0.00000267,-0.00000429,-0.0000 0565,0.00000053,0.00000441,-0.00000130,-0.00000370,-0.00000357,-0.0000 0432,0.00000472,-0.00000034,0.00000538,-0.00001391,0.00001692,0.000157 00,-0.00002874,0.00008417,0.00001518,-0.00005392,-0.00008643,-0.000663 08,0.00021044,0.00010593,-0.00049552,0.00085547,-0.00016285,0.00030656 ,0.00164831,0.00035480,0.00052534,0.00093438,0.00138135,-0.01139098,0. 23840195,-0.00006110,0.00001806,-0.00005002,0.00016815,-0.00001454,0.0 0009197,-0.00030997,0.00008431,0.00002246,0.00024006,0.00018933,0.0000 4372,0.00797675,-0.12232385,-0.13743151,0.00087193,-0.01902357,-0.0143 5819,0.00135149,0.00013911,0.00046980,-0.00002258,-0.00000572,-0.00000 357,-0.00000927,-0.00000067,0.00000242,-0.00000067,0.00000023,-0.00000 044,-0.00000257,0.00000055,0.00000292,-0.00000808,-0.00000587,-0.00004 119,0.00017961,0.00008390,0.00014332,-0.00008304,0.00007828,0.00008019 ,-0.00070503,0.00029070,0.00063782,0.00078102,0.00020894,0.00040955,-0 .00410586,0.00056712,-0.00232152,0.00032407,-0.01261893,-0.00930704,-0 .00533507,0.13609895,0.14842770,0.00001803,-0.00000691,0.00004742,-0.0 0004336,0.00000076,-0.00006127,0.00001077,-0.00010966,0.00016059,0.000 04197,-0.00004597,-0.00023819,-0.05027811,-0.01036985,0.00835558,0.000 59504,0.02220867,-0.01523684,0.00187177,0.00131495,-0.00058748,0.00000 554,0.00000711,0.00000240,0.00000283,-0.00000007,0.00000121,-0.0000042 1,-0.00000264,-0.00000051,-0.00000285,0.00000216,-0.00000099,0.0000626 6,-0.00014801,0.00021456,0.00002974,0.00001687,0.00000301,-0.00030600, -0.00059143,0.00042617,-0.00010283,-0.00001698,0.00005539,-0.00381109, -0.00003603,-0.00380883,0.00095936,-0.00034617,0.00090954,-0.00022075, -0.02521670,0.01634314,-0.00084483,0.00194891,-0.00124982,0.05201632,0 .00002394,0.00000309,0.00000698,-0.00006914,-0.00000747,-0.00004367,0. 00022579,0.00000396,0.00003829,0.00002034,0.00029566,-0.00025322,-0.00 991205,-0.22219432,0.12265004,0.00030052,0.00107442,-0.00072198,-0.000 20849,0.00005736,-0.00012106,0.00001659,-0.00000267,0.00000429,0.00000 565,0.00000053,-0.00000441,0.00000432,0.00000472,0.00000034,0.00000130 ,-0.00000370,0.00000357,-0.00015700,-0.00002874,-0.00008417,-0.0000053 8,-0.00001391,-0.00001692,0.00066308,0.00021044,-0.00010593,-0.0000151 8,-0.00005392,0.00008643,-0.00030656,0.00164831,-0.00035480,0.00049552 ,0.00085547,0.00016285,-0.00052534,0.00093438,-0.00138135,-0.00194891, -0.02118556,0.01623366,0.01139098,0.23840195,-0.00006110,-0.00001806,- 0.00005002,0.00016815,0.00001454,0.00009197,-0.00030997,-0.00008431,0. 00002246,0.00024006,-0.00018933,0.00004372,0.00797675,0.12232385,-0.13 743151,0.00087193,0.01902357,-0.01435819,0.00135149,-0.00013911,0.0004 6980,-0.00002258,0.00000572,-0.00000357,-0.00000927,0.00000067,0.00000 242,-0.00000257,-0.00000055,0.00000292,-0.00000067,-0.00000023,-0.0000 0044,0.00017961,-0.00008390,0.00014332,-0.00000808,0.00000587,-0.00004 119,-0.00070503,-0.00029070,0.00063782,-0.00008304,-0.00007828,0.00008 019,-0.00410586,-0.00056712,-0.00232152,0.00078102,-0.00020894,0.00040 955,0.00032407,0.01261893,-0.00930704,-0.00124982,-0.01623366,0.013181 63,-0.00533507,-0.13609895,0.14842770\\0.00000643,0.,-0.00000005,-0.00 000730,0.,-0.00001213,-0.00000110,0.,-0.00000742,-0.00000225,0.,-0.000 01595,0.00000568,0.,-0.00002991,0.00001142,0.,0.00000806,-0.00000956,0 .,-0.00000835,-0.00001946,0.,-0.00001924,0.00000784,0.,-0.00001394,0.0 0000717,0.00004474,0.00002377,0.00000717,-0.00004474,0.00002377,-0.000 00065,-0.00000920,0.00001330,-0.00000065,0.00000920,0.00001330,0.00000 640,-0.00003277,0.00000138,0.00000640,0.00003277,0.00000138,-0.0000058 6,0.00003771,-0.00000223,-0.00000586,-0.00003771,-0.00000223,0.0000002 0,0.,-0.00000148,-0.00000300,0.00001695,0.00001399,-0.00000300,-0.0000 1695,0.00001399\\\@ The archive entry for this job was punched. NEVER LOSE YOUR IGNORANCE, IT CAN'T BE REPLACED. -- ANDY CAPP Job cpu time: 0 days 0 hours 9 minutes 53.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 50.1 seconds. File lengths (MBytes): RWF= 46 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Mon Aug 31 20:30:07 2020.