Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/388471/Gau-1427610.inp" -scrdir="/scratch/webmo-1704971/388471/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1427611. 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 22-Jun-2026 ****************************************** ---------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) FREQ ---------------------------------------------------------- 1/5=1,10=7,11=1,18=20,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/29=1/1,2,3,16; 1/5=1,10=7,11=1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20,26=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; ---------------- C8H6O3 piperonal ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 H 8 B8 7 A7 6 D6 0 H 7 B9 6 A8 5 D7 0 O 6 B10 5 A9 4 D8 0 C 11 B11 6 A10 5 D9 0 O 5 B12 6 A11 7 D10 0 H 12 B13 13 A12 5 D11 0 H 12 B14 13 A13 5 D12 0 H 4 B15 5 A14 6 D13 0 H 2 B16 1 A15 3 D14 0 Variables: B1 1.20434 B2 1.50185 B3 1.4059 B4 1.37463 B5 1.38812 B6 1.37453 B7 1.40271 B8 1.08313 B9 1.08182 B10 1.37245 B11 1.43319 B12 1.37185 B13 1.09537 B14 1.0892 B15 1.08243 B16 1.11079 A1 123.99014 A2 119.15128 A3 116.75845 A4 122.11457 A5 121.87317 A6 116.91307 A7 119.06055 A8 121.51484 A9 109.65905 A10 105.60696 A11 109.70467 A12 109.33703 A13 109.39491 A14 121.37958 A15 120.02393 D1 -89.99989 D2 -179.2239 D3 0.02795 D4 0.01722 D5 0.2113 D6 179.99789 D7 -179.43515 D8 -178.34035 D9 -8.39475 D10 178.29294 D11 105.12609 D12 -132.29462 D13 179.18394 D14 179.97089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2043 estimate D2E/DX2 ! ! R2 R(2,3) 1.5019 estimate D2E/DX2 ! ! R3 R(2,17) 1.1108 estimate D2E/DX2 ! ! R4 R(3,4) 1.4059 estimate D2E/DX2 ! ! R5 R(3,8) 1.391 estimate D2E/DX2 ! ! R6 R(4,5) 1.3746 estimate D2E/DX2 ! ! R7 R(4,16) 1.0824 estimate D2E/DX2 ! ! R8 R(5,6) 1.3881 estimate D2E/DX2 ! ! R9 R(5,13) 1.3719 estimate D2E/DX2 ! ! R10 R(6,7) 1.3745 estimate D2E/DX2 ! ! R11 R(6,11) 1.3724 estimate D2E/DX2 ! ! R12 R(7,8) 1.4027 estimate D2E/DX2 ! ! R13 R(7,10) 1.0818 estimate D2E/DX2 ! ! R14 R(8,9) 1.0831 estimate D2E/DX2 ! ! R15 R(11,12) 1.4332 estimate D2E/DX2 ! ! R16 R(12,13) 1.4339 estimate D2E/DX2 ! ! R17 R(12,14) 1.0954 estimate D2E/DX2 ! ! R18 R(12,15) 1.0892 estimate D2E/DX2 ! ! A1 A(1,2,3) 123.9901 estimate D2E/DX2 ! ! A2 A(1,2,17) 120.0239 estimate D2E/DX2 ! ! A3 A(3,2,17) 115.9859 estimate D2E/DX2 ! ! A4 A(2,3,4) 119.1513 estimate D2E/DX2 ! ! A5 A(2,3,8) 119.7485 estimate D2E/DX2 ! ! A6 A(4,3,8) 121.0913 estimate D2E/DX2 ! ! A7 A(3,4,5) 116.7584 estimate D2E/DX2 ! ! A8 A(3,4,16) 121.8564 estimate D2E/DX2 ! ! A9 A(5,4,16) 121.3796 estimate D2E/DX2 ! ! A10 A(4,5,6) 122.1146 estimate D2E/DX2 ! ! A11 A(4,5,13) 128.1544 estimate D2E/DX2 ! ! A12 A(6,5,13) 109.7047 estimate D2E/DX2 ! ! A13 A(5,6,7) 121.8732 estimate D2E/DX2 ! ! A14 A(5,6,11) 109.6591 estimate D2E/DX2 ! ! A15 A(7,6,11) 128.4437 estimate D2E/DX2 ! ! A16 A(6,7,8) 116.9131 estimate D2E/DX2 ! ! A17 A(6,7,10) 121.5148 estimate D2E/DX2 ! ! A18 A(8,7,10) 121.5711 estimate D2E/DX2 ! ! A19 A(3,8,7) 121.2473 estimate D2E/DX2 ! ! A20 A(3,8,9) 119.6903 estimate D2E/DX2 ! ! A21 A(7,8,9) 119.0605 estimate D2E/DX2 ! ! A22 A(6,11,12) 105.607 estimate D2E/DX2 ! ! A23 A(11,12,13) 107.5191 estimate D2E/DX2 ! ! A24 A(11,12,14) 109.3893 estimate D2E/DX2 ! ! A25 A(11,12,15) 109.435 estimate D2E/DX2 ! ! A26 A(13,12,14) 109.337 estimate D2E/DX2 ! ! A27 A(13,12,15) 109.3949 estimate D2E/DX2 ! ! A28 A(14,12,15) 111.6723 estimate D2E/DX2 ! ! A29 A(5,13,12) 105.5832 estimate D2E/DX2 ! ! D1 D(1,2,3,4) -89.9999 estimate D2E/DX2 ! ! D2 D(1,2,3,8) 91.0745 estimate D2E/DX2 ! ! D3 D(17,2,3,4) 90.0281 estimate D2E/DX2 ! ! D4 D(17,2,3,8) -88.8975 estimate D2E/DX2 ! ! D5 D(2,3,4,5) -179.2239 estimate D2E/DX2 ! ! D6 D(2,3,4,16) 1.6244 estimate D2E/DX2 ! ! D7 D(8,3,4,5) -0.3132 estimate D2E/DX2 ! ! D8 D(8,3,4,16) -179.4648 estimate D2E/DX2 ! ! D9 D(2,3,8,7) 179.4669 estimate D2E/DX2 ! ! D10 D(2,3,8,9) -1.0301 estimate D2E/DX2 ! ! D11 D(4,3,8,7) 0.5626 estimate D2E/DX2 ! ! D12 D(4,3,8,9) -179.9344 estimate D2E/DX2 ! ! D13 D(3,4,5,6) 0.0279 estimate D2E/DX2 ! ! D14 D(3,4,5,13) -177.9076 estimate D2E/DX2 ! ! D15 D(16,4,5,6) 179.1839 estimate D2E/DX2 ! ! D16 D(16,4,5,13) 1.2484 estimate D2E/DX2 ! ! D17 D(4,5,6,7) 0.0172 estimate D2E/DX2 ! ! D18 D(4,5,6,11) -178.3403 estimate D2E/DX2 ! ! D19 D(13,5,6,7) 178.2929 estimate D2E/DX2 ! ! D20 D(13,5,6,11) -0.0646 estimate D2E/DX2 ! ! D21 D(4,5,13,12) -173.3674 estimate D2E/DX2 ! ! D22 D(6,5,13,12) 8.4899 estimate D2E/DX2 ! ! D23 D(5,6,7,8) 0.2113 estimate D2E/DX2 ! ! D24 D(5,6,7,10) -179.4351 estimate D2E/DX2 ! ! D25 D(11,6,7,8) 178.2364 estimate D2E/DX2 ! ! D26 D(11,6,7,10) -1.4101 estimate D2E/DX2 ! ! D27 D(5,6,11,12) -8.3947 estimate D2E/DX2 ! ! D28 D(7,6,11,12) 173.3861 estimate D2E/DX2 ! ! D29 D(6,7,8,3) -0.496 estimate D2E/DX2 ! ! D30 D(6,7,8,9) 179.9979 estimate D2E/DX2 ! ! D31 D(10,7,8,3) 179.1502 estimate D2E/DX2 ! ! D32 D(10,7,8,9) -0.3559 estimate D2E/DX2 ! ! D33 D(6,11,12,13) 13.5047 estimate D2E/DX2 ! ! D34 D(6,11,12,14) -105.1288 estimate D2E/DX2 ! ! D35 D(6,11,12,15) 132.2326 estimate D2E/DX2 ! ! D36 D(11,12,13,5) -13.541 estimate D2E/DX2 ! ! D37 D(14,12,13,5) 105.1261 estimate D2E/DX2 ! ! D38 D(15,12,13,5) -132.2946 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= 95 maximum allowed number of steps= 102. Search for a saddle point of order 1. 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 1.204341 3 6 0 1.245237 0.000000 2.043952 4 6 0 1.813059 -1.227820 2.426808 5 6 0 2.942443 -1.170483 3.208356 6 6 0 3.503658 0.034961 3.606866 7 6 0 2.960835 1.243998 3.242308 8 6 0 1.804861 1.207499 2.448598 9 1 0 1.348021 2.140248 2.141264 10 1 0 3.408192 2.180129 3.548699 11 8 0 4.636959 -0.204353 4.343054 12 6 0 4.661526 -1.620226 4.563798 13 8 0 3.702177 -2.211945 3.677544 14 1 0 4.376684 -1.831690 5.600129 15 1 0 5.653578 -2.005906 4.332616 16 1 0 1.392897 -2.174424 2.112074 17 1 0 -0.961739 0.000489 1.760137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.204341 0.000000 3 C 2.393398 1.501853 0.000000 4 C 3.268657 2.507818 1.405896 0.000000 5 C 4.507943 3.747543 2.367779 1.374632 0.000000 6 C 5.028551 4.248408 2.746705 2.417702 1.388117 7 C 4.563621 3.803602 2.434515 2.844700 2.414790 8 C 3.272798 2.502749 1.391032 2.435430 2.743378 9 H 3.314036 2.697341 2.144924 3.411991 3.826461 10 H 5.381635 4.675976 3.419883 3.926475 3.399905 11 O 6.356514 5.603095 4.102610 3.562850 2.256620 12 C 6.721845 5.970001 4.543763 3.582523 2.234891 13 O 5.667729 4.971474 3.687530 2.470144 1.371852 14 H 7.339747 6.467875 5.080103 4.123930 2.866151 15 H 7.399876 6.765553 5.356782 4.357420 3.051581 16 H 3.336036 2.737199 2.180496 1.082428 2.147283 17 H 2.005747 1.110788 2.225150 3.106879 4.325638 6 7 8 9 10 6 C 0.000000 7 C 1.374530 0.000000 8 C 2.366927 1.402705 0.000000 9 H 3.350671 2.148657 1.083134 0.000000 10 H 2.148079 1.081824 2.174144 2.495349 0.000000 11 O 1.372448 2.473612 3.688234 4.600233 2.797610 12 C 2.235177 3.583639 4.542095 5.566790 4.128434 13 O 2.256766 3.561259 4.099111 5.181100 4.403787 14 H 2.866994 4.125992 5.077705 6.075593 4.608799 15 H 3.051885 4.359072 5.356128 6.366351 4.814475 16 H 3.401631 3.927017 3.423501 4.315004 5.008736 17 H 4.832325 4.373755 3.095954 3.171565 5.200585 11 12 13 14 15 11 O 0.000000 12 C 1.433187 0.000000 13 O 2.312390 1.433851 0.000000 14 H 2.072729 1.095369 2.072652 0.000000 15 H 2.068626 1.089202 2.068704 1.807594 0.000000 16 H 4.402543 4.123350 2.790139 4.602931 4.807557 17 H 6.169185 6.489093 5.506671 6.826505 7.376021 16 17 16 H 0.000000 17 H 3.224657 0.000000 Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.709291 -0.530116 -0.598560 2 6 0 -2.972658 -0.322958 0.331436 3 6 0 -1.519913 0.030445 0.189315 4 6 0 -0.564283 -1.000244 0.157762 5 6 0 0.751877 -0.620615 0.042794 6 6 0 1.131069 0.712236 -0.038383 7 6 0 0.209971 1.732035 -0.008061 8 6 0 -1.138658 1.366079 0.113830 9 1 0 -1.893929 2.141960 0.141243 10 1 0 0.511251 2.768511 -0.080801 11 8 0 2.493275 0.796762 -0.182830 12 6 0 2.984912 -0.535524 0.010384 13 8 0 1.860558 -1.423350 -0.048966 14 1 0 3.454440 -0.610337 0.997187 15 1 0 3.683844 -0.783176 -0.787441 16 1 0 -0.847654 -2.043758 0.207080 17 1 0 -3.358198 -0.388285 1.371120 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1078749 0.7104002 0.5946708 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 355 symmetry adapted cartesian basis functions of A symmetry. There are 333 symmetry adapted basis functions of A symmetry. 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 571.9862898281 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+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= 333 RedAO= T EigKep= 1.13D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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) = -534.251263549 A.U. after 15 cycles NFock= 15 Conv=0.36D-08 -V/T= 2.0037 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.18467 -19.18429 -19.13948 -10.30516 -10.27577 Alpha occ. eigenvalues -- -10.25093 -10.24951 -10.19974 -10.19843 -10.19549 Alpha occ. eigenvalues -- -10.19362 -1.14593 -1.06849 -1.05461 -0.88481 Alpha occ. eigenvalues -- -0.79118 -0.77679 -0.70635 -0.66050 -0.64520 Alpha occ. eigenvalues -- -0.60330 -0.54313 -0.54066 -0.53758 -0.51887 Alpha occ. eigenvalues -- -0.47351 -0.46676 -0.46120 -0.44576 -0.41559 Alpha occ. eigenvalues -- -0.41310 -0.40483 -0.39725 -0.38504 -0.37371 Alpha occ. eigenvalues -- -0.33586 -0.27325 -0.26953 -0.23002 Alpha virt. eigenvalues -- -0.05278 -0.02940 -0.01799 0.00145 0.01137 Alpha virt. eigenvalues -- 0.01790 0.02762 0.03073 0.03311 0.03791 Alpha virt. eigenvalues -- 0.05017 0.05893 0.07005 0.07977 0.08388 Alpha virt. eigenvalues -- 0.09125 0.10063 0.10767 0.11387 0.11800 Alpha virt. eigenvalues -- 0.12612 0.13412 0.13773 0.13861 0.14248 Alpha virt. eigenvalues -- 0.14954 0.15788 0.16130 0.16671 0.17235 Alpha virt. eigenvalues -- 0.18040 0.18611 0.19259 0.19793 0.20346 Alpha virt. eigenvalues -- 0.21039 0.21635 0.21919 0.22821 0.23049 Alpha virt. eigenvalues -- 0.23815 0.24055 0.24520 0.25121 0.26397 Alpha virt. eigenvalues -- 0.27273 0.27747 0.28131 0.28801 0.28997 Alpha virt. eigenvalues -- 0.30435 0.30528 0.31278 0.31674 0.32371 Alpha virt. eigenvalues -- 0.32998 0.34285 0.35372 0.35894 0.37557 Alpha virt. eigenvalues -- 0.39954 0.40733 0.42603 0.43416 0.44140 Alpha virt. eigenvalues -- 0.45919 0.47347 0.48127 0.49006 0.50418 Alpha virt. eigenvalues -- 0.51837 0.52776 0.54406 0.54900 0.55962 Alpha virt. eigenvalues -- 0.57396 0.58117 0.59439 0.60291 0.60856 Alpha virt. eigenvalues -- 0.61458 0.61631 0.63691 0.64900 0.65440 Alpha virt. eigenvalues -- 0.66563 0.67279 0.67950 0.68688 0.69725 Alpha virt. eigenvalues -- 0.70329 0.72389 0.74086 0.74570 0.76810 Alpha virt. eigenvalues -- 0.77912 0.78157 0.78994 0.80290 0.82560 Alpha virt. eigenvalues -- 0.83629 0.84729 0.85564 0.87053 0.87564 Alpha virt. eigenvalues -- 0.89405 0.90646 0.91682 0.93758 0.94155 Alpha virt. eigenvalues -- 0.96910 0.98064 1.01050 1.04056 1.05408 Alpha virt. eigenvalues -- 1.07285 1.08622 1.09450 1.11333 1.11851 Alpha virt. eigenvalues -- 1.13125 1.14508 1.15395 1.17872 1.18156 Alpha virt. eigenvalues -- 1.19196 1.19772 1.20044 1.22167 1.23422 Alpha virt. eigenvalues -- 1.24769 1.27619 1.30892 1.31159 1.32040 Alpha virt. eigenvalues -- 1.33193 1.34310 1.35590 1.40305 1.40874 Alpha virt. eigenvalues -- 1.44121 1.46300 1.47729 1.48065 1.53553 Alpha virt. eigenvalues -- 1.54506 1.54950 1.56465 1.59793 1.61178 Alpha virt. eigenvalues -- 1.64836 1.69544 1.70036 1.71693 1.72591 Alpha virt. eigenvalues -- 1.74396 1.74683 1.76786 1.80290 1.83339 Alpha virt. eigenvalues -- 1.83903 1.89859 1.92000 1.95655 1.97906 Alpha virt. eigenvalues -- 2.00539 2.01847 2.04937 2.08645 2.12131 Alpha virt. eigenvalues -- 2.18603 2.19103 2.20228 2.23400 2.23742 Alpha virt. eigenvalues -- 2.33022 2.35423 2.37448 2.41314 2.45805 Alpha virt. eigenvalues -- 2.49597 2.50323 2.50955 2.52910 2.59251 Alpha virt. eigenvalues -- 2.61030 2.62562 2.65109 2.66661 2.70242 Alpha virt. eigenvalues -- 2.73239 2.75025 2.76257 2.84047 2.85646 Alpha virt. eigenvalues -- 2.89372 2.90188 2.92014 2.93946 2.96068 Alpha virt. eigenvalues -- 3.02841 3.04341 3.09514 3.10221 3.11883 Alpha virt. eigenvalues -- 3.15831 3.16046 3.21861 3.24251 3.26103 Alpha virt. eigenvalues -- 3.27547 3.29165 3.30325 3.30658 3.31888 Alpha virt. eigenvalues -- 3.34140 3.34597 3.35343 3.38731 3.39685 Alpha virt. eigenvalues -- 3.41386 3.43320 3.44529 3.45813 3.48481 Alpha virt. eigenvalues -- 3.49722 3.55941 3.57123 3.58775 3.59882 Alpha virt. eigenvalues -- 3.62835 3.63480 3.65083 3.66001 3.67316 Alpha virt. eigenvalues -- 3.69756 3.73029 3.76190 3.77597 3.78595 Alpha virt. eigenvalues -- 3.82915 3.87151 3.87819 3.93336 3.94381 Alpha virt. eigenvalues -- 3.98312 3.99509 4.02964 4.05479 4.08013 Alpha virt. eigenvalues -- 4.11856 4.15549 4.16504 4.40170 4.47844 Alpha virt. eigenvalues -- 4.64593 4.75074 4.78663 5.01298 5.04389 Alpha virt. eigenvalues -- 5.05293 5.15598 5.27292 5.40425 5.55909 Alpha virt. eigenvalues -- 5.68433 5.93361 5.98359 6.80164 6.82484 Alpha virt. eigenvalues -- 6.94077 6.95950 6.99270 7.01704 7.06321 Alpha virt. eigenvalues -- 7.08822 7.10916 7.17199 7.20289 7.30262 Alpha virt. eigenvalues -- 7.33671 7.43578 7.51869 23.64361 23.92872 Alpha virt. eigenvalues -- 23.96630 24.04159 24.09801 24.11827 24.19612 Alpha virt. eigenvalues -- 24.27528 49.94955 50.00989 50.04812 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 7.948919 0.454388 0.090900 -0.088102 0.021327 0.000002 2 C 0.454388 5.960427 -0.946526 1.663445 -1.320160 -0.049356 3 C 0.090900 -0.946526 6.825726 -1.926098 1.660991 -0.949545 4 C -0.088102 1.663445 -1.926098 16.146400 -6.438100 -1.174094 5 C 0.021327 -1.320160 1.660991 -6.438100 12.248535 -0.067560 6 C 0.000002 -0.049356 -0.949545 -1.174094 -0.067560 7.873308 7 C -0.012811 -0.102970 1.167053 -1.297227 -0.788424 -1.232152 8 C -0.045776 0.033991 -0.359684 0.289641 -0.544096 0.694708 9 H 0.001600 0.003738 -0.079419 0.013411 -0.011773 0.031674 10 H 0.000033 0.001463 0.039960 -0.029139 -0.006670 -0.112262 11 O -0.000015 -0.005973 -0.052545 0.064410 0.268132 0.354930 12 C 0.000197 -0.023887 0.024583 -0.301609 0.080879 -0.069313 13 O 0.000030 -0.011155 0.028507 -0.964482 0.562481 0.128168 14 H 0.000002 0.001661 0.003749 0.072905 -0.022857 -0.004376 15 H -0.000001 -0.001033 -0.003099 -0.045381 0.019046 0.006867 16 H 0.001651 -0.002825 -0.070130 0.471025 -0.061725 0.008154 17 H -0.079324 0.333549 0.007905 -0.041179 0.025784 0.000879 7 8 9 10 11 12 1 O -0.012811 -0.045776 0.001600 0.000033 -0.000015 0.000197 2 C -0.102970 0.033991 0.003738 0.001463 -0.005973 -0.023887 3 C 1.167053 -0.359684 -0.079419 0.039960 -0.052545 0.024583 4 C -1.297227 0.289641 0.013411 -0.029139 0.064410 -0.301609 5 C -0.788424 -0.544096 -0.011773 -0.006670 0.268132 0.080879 6 C -1.232152 0.694708 0.031674 -0.112262 0.354930 -0.069313 7 C 9.993508 -1.105204 -0.079461 0.517241 -0.783556 -0.089871 8 C -1.105204 6.940756 0.456123 -0.068842 0.034330 0.042647 9 H -0.079461 0.456123 0.573172 -0.004987 -0.000424 0.000403 10 H 0.517241 -0.068842 -0.004987 0.559815 -0.001161 0.000653 11 O -0.783556 0.034330 -0.000424 -0.001161 8.447065 0.269571 12 C -0.089871 0.042647 0.000403 0.000653 0.269571 4.751386 13 O 0.131389 -0.000550 0.000233 0.000010 -0.018598 0.286459 14 H 0.010195 -0.001594 -0.000000 0.000014 -0.063799 0.392638 15 H -0.004788 0.001854 -0.000001 -0.000017 -0.043594 0.452625 16 H -0.026168 0.020459 -0.000320 0.000098 -0.000154 0.002022 17 H 0.005369 0.001164 0.001509 0.000041 -0.000024 0.000010 13 14 15 16 17 1 O 0.000030 0.000002 -0.000001 0.001651 -0.079324 2 C -0.011155 0.001661 -0.001033 -0.002825 0.333549 3 C 0.028507 0.003749 -0.003099 -0.070130 0.007905 4 C -0.964482 0.072905 -0.045381 0.471025 -0.041179 5 C 0.562481 -0.022857 0.019046 -0.061725 0.025784 6 C 0.128168 -0.004376 0.006867 0.008154 0.000879 7 C 0.131389 0.010195 -0.004788 -0.026168 0.005369 8 C -0.000550 -0.001594 0.001854 0.020459 0.001164 9 H 0.000233 -0.000000 -0.000001 -0.000320 0.001509 10 H 0.000010 0.000014 -0.000017 0.000098 0.000041 11 O -0.018598 -0.063799 -0.043594 -0.000154 -0.000024 12 C 0.286459 0.392638 0.452625 0.002022 0.000010 13 O 8.424581 -0.063512 -0.043336 0.000477 -0.000008 14 H -0.063512 0.616643 -0.064269 -0.000018 0.000001 15 H -0.043336 -0.064269 0.594052 0.000003 -0.000000 16 H 0.000477 -0.000018 0.000003 0.548024 0.001487 17 H -0.000008 0.000001 -0.000000 0.001487 0.636221 Mulliken charges: 1 1 O -0.293020 2 C 0.011224 3 C 0.537672 4 C -0.415826 5 C 0.374192 6 C 0.559968 7 C -0.302122 8 C -0.389927 9 H 0.094521 10 H 0.103750 11 O -0.468593 12 C 0.180606 13 O -0.460692 14 H 0.122619 15 H 0.131073 16 H 0.107939 17 H 0.106616 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.293020 2 C 0.117840 3 C 0.537672 4 C -0.307887 5 C 0.374192 6 C 0.559968 7 C -0.198372 8 C -0.295405 11 O -0.468593 12 C 0.434298 13 O -0.460692 Electronic spatial extent (au): = 1792.0143 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.7968 Y= 0.4889 Z= 1.9356 Tot= 3.4362 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.9745 YY= -60.4207 ZZ= -64.6023 XY= -4.4876 XZ= -6.1811 YZ= -1.0614 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3087 YY= 3.2451 ZZ= -0.9365 XY= -4.4876 XZ= -6.1811 YZ= -1.0614 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 86.2217 YYY= 6.0122 ZZZ= -2.2711 XYY= -7.4073 XXY= -2.3658 XXZ= 23.6213 XZZ= 7.3539 YZZ= -3.9823 YYZ= -0.6798 XYZ= 4.0227 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1848.7303 YYYY= -425.0804 ZZZZ= -104.0986 XXXY= -93.5778 XXXZ= -80.9717 YYYX= 13.0161 YYYZ= -2.1278 ZZZX= 0.0283 ZZZY= -0.2260 XXYY= -375.0016 XXZZ= -302.7763 YYZZ= -100.0327 XXYZ= -7.7839 YYXZ= -0.6094 ZZXY= -1.4248 N-N= 5.719862898281D+02 E-N=-2.392756940179D+03 KE= 5.322585853604D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000091453 -0.000068532 -0.000118465 2 6 0.000221191 0.000129116 0.000053901 3 6 -0.000132366 -0.000059196 0.000072041 4 6 0.000026587 0.000012965 -0.000030029 5 6 0.000026952 -0.000085716 -0.000007298 6 6 0.000020560 -0.000003301 0.000046731 7 6 -0.000021180 0.000068872 -0.000076272 8 6 -0.000000117 -0.000009444 0.000050637 9 1 -0.000003977 0.000015002 0.000012453 10 1 0.000012635 -0.000006042 0.000011404 11 8 -0.000025106 0.000057458 -0.000025107 12 6 0.000024551 -0.000066354 0.000056752 13 8 -0.000037918 0.000011475 -0.000034834 14 1 -0.000001786 0.000012194 -0.000013081 15 1 -0.000010618 0.000014121 -0.000013111 16 1 0.000006826 -0.000017366 0.000013740 17 1 -0.000014781 -0.000005249 0.000000537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221191 RMS 0.000057031 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000135778 RMS 0.000029605 Search for a saddle point. Step number 1 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00741 0.00741 0.01463 0.01707 0.02087 Eigenvalues --- 0.02119 0.02155 0.02197 0.02225 0.02249 Eigenvalues --- 0.02301 0.02332 0.07559 0.10007 0.11685 Eigenvalues --- 0.11928 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.22000 0.22451 0.23497 0.23718 0.24570 Eigenvalues --- 0.24874 0.24996 0.32184 0.32517 0.34200 Eigenvalues --- 0.34905 0.35618 0.35702 0.35775 0.36973 Eigenvalues --- 0.39235 0.41962 0.42220 0.45214 0.46693 Eigenvalues --- 0.47486 0.48603 0.49674 0.50285 1.02672 Eigenvectors required to have negative eigenvalues: D4 D3 D2 D1 A3 1 0.50000 0.50000 0.50000 0.50000 -0.00000 A2 A1 D12 D19 D32 1 -0.00000 -0.00000 0.00000 0.00000 -0.00000 RFO step: Lambda0=7.414874715D-03 Lambda=-1.03552319D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00180509 RMS(Int)= 0.00000836 Iteration 2 RMS(Cart)= 0.00000735 RMS(Int)= 0.00000241 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27587 0.00012 0.00000 0.00011 0.00011 2.27599 R2 2.83809 -0.00006 0.00000 -0.00018 -0.00018 2.83791 R3 2.09909 0.00001 0.00000 0.00004 0.00004 2.09913 R4 2.65676 0.00003 0.00000 0.00006 0.00006 2.65681 R5 2.62867 0.00002 0.00000 0.00004 0.00004 2.62871 R6 2.59768 -0.00001 0.00000 -0.00001 -0.00001 2.59767 R7 2.04549 0.00001 0.00000 0.00002 0.00002 2.04552 R8 2.62316 0.00004 0.00000 0.00009 0.00009 2.62325 R9 2.59242 -0.00003 0.00000 -0.00007 -0.00007 2.59236 R10 2.59748 0.00004 0.00000 0.00008 0.00008 2.59757 R11 2.59355 -0.00003 0.00000 -0.00006 -0.00006 2.59349 R12 2.65073 -0.00003 0.00000 -0.00008 -0.00008 2.65065 R13 2.04435 0.00000 0.00000 0.00001 0.00001 2.04436 R14 2.04683 0.00001 0.00000 0.00003 0.00003 2.04686 R15 2.70833 0.00005 0.00000 0.00012 0.00012 2.70846 R16 2.70959 0.00003 0.00000 0.00007 0.00007 2.70965 R17 2.06995 -0.00001 0.00000 -0.00004 -0.00004 2.06990 R18 2.05829 -0.00001 0.00000 -0.00003 -0.00003 2.05826 A1 2.16404 0.00014 0.00000 0.00062 0.00061 2.16464 A2 2.09481 -0.00007 0.00000 -0.00035 -0.00036 2.09445 A3 2.02434 -0.00006 0.00000 -0.00027 -0.00028 2.02406 A4 2.07958 0.00003 0.00000 0.00012 0.00012 2.07970 A5 2.09001 -0.00003 0.00000 -0.00013 -0.00013 2.08988 A6 2.11344 0.00001 0.00000 0.00002 0.00002 2.11347 A7 2.03782 0.00000 0.00000 0.00000 0.00000 2.03782 A8 2.12680 0.00002 0.00000 0.00013 0.00013 2.12692 A9 2.11847 -0.00002 0.00000 -0.00013 -0.00013 2.11834 A10 2.13130 -0.00002 0.00000 -0.00007 -0.00007 2.13123 A11 2.23672 0.00000 0.00000 0.00001 0.00001 2.23673 A12 1.91471 0.00002 0.00000 0.00005 0.00005 1.91476 A13 2.12709 0.00002 0.00000 0.00007 0.00007 2.12716 A14 1.91391 -0.00000 0.00000 -0.00002 -0.00002 1.91389 A15 2.24177 -0.00001 0.00000 -0.00006 -0.00005 2.24171 A16 2.04052 -0.00001 0.00000 -0.00006 -0.00006 2.04046 A17 2.12083 -0.00001 0.00000 -0.00008 -0.00008 2.12075 A18 2.12182 0.00002 0.00000 0.00014 0.00014 2.12196 A19 2.11616 0.00001 0.00000 0.00002 0.00002 2.11619 A20 2.08899 0.00001 0.00000 0.00006 0.00006 2.08905 A21 2.07800 -0.00001 0.00000 -0.00008 -0.00008 2.07792 A22 1.84319 -0.00000 0.00000 0.00001 0.00001 1.84320 A23 1.87656 -0.00001 0.00000 -0.00002 -0.00002 1.87654 A24 1.90920 -0.00001 0.00000 -0.00003 -0.00003 1.90917 A25 1.91000 -0.00001 0.00000 -0.00011 -0.00011 1.90989 A26 1.90829 0.00001 0.00000 0.00007 0.00007 1.90836 A27 1.90930 -0.00000 0.00000 -0.00005 -0.00005 1.90925 A28 1.94905 0.00001 0.00000 0.00014 0.00014 1.94919 A29 1.84277 -0.00001 0.00000 -0.00002 -0.00002 1.84276 D1 -1.57079 0.00008 0.00000 0.00035 0.00035 -1.57044 D2 1.58955 0.00006 0.00000 -0.00084 -0.00084 1.58871 D3 1.57129 0.00001 0.00000 -0.00911 -0.00911 1.56218 D4 -1.55155 -0.00002 0.00000 -0.01029 -0.01029 -1.56185 D5 -3.12805 -0.00002 0.00000 -0.00115 -0.00115 -3.12920 D6 0.02835 -0.00002 0.00000 -0.00113 -0.00113 0.02722 D7 -0.00547 -0.00000 0.00000 0.00005 0.00005 -0.00542 D8 -3.13225 0.00000 0.00000 0.00007 0.00007 -3.13218 D9 3.13229 0.00003 0.00000 0.00151 0.00151 3.13380 D10 -0.01798 0.00002 0.00000 0.00111 0.00111 -0.01687 D11 0.00982 0.00001 0.00000 0.00030 0.00030 0.01012 D12 -3.14045 -0.00000 0.00000 -0.00011 -0.00011 -3.14055 D13 0.00049 -0.00000 0.00000 -0.00011 -0.00011 0.00037 D14 -3.10507 -0.00000 0.00000 -0.00009 -0.00009 -3.10516 D15 3.12735 -0.00000 0.00000 -0.00013 -0.00013 3.12722 D16 0.02179 -0.00000 0.00000 -0.00011 -0.00011 0.02168 D17 0.00030 -0.00000 0.00000 -0.00017 -0.00017 0.00013 D18 -3.11263 0.00000 0.00000 0.00006 0.00006 -3.11257 D19 3.11180 -0.00000 0.00000 -0.00020 -0.00020 3.11160 D20 -0.00113 0.00000 0.00000 0.00004 0.00004 -0.00109 D21 -3.02583 0.00000 0.00000 -0.00005 -0.00005 -3.02588 D22 0.14818 0.00000 0.00000 -0.00002 -0.00002 0.14815 D23 0.00369 0.00001 0.00000 0.00050 0.00050 0.00419 D24 -3.13173 0.00000 0.00000 0.00012 0.00012 -3.13161 D25 3.11081 0.00000 0.00000 0.00022 0.00022 3.11104 D26 -0.02461 -0.00000 0.00000 -0.00016 -0.00016 -0.02477 D27 -0.14652 -0.00000 0.00000 -0.00003 -0.00003 -0.14655 D28 3.02616 0.00000 0.00000 0.00022 0.00022 3.02638 D29 -0.00866 -0.00001 0.00000 -0.00056 -0.00056 -0.00922 D30 3.14156 -0.00000 0.00000 -0.00016 -0.00016 3.14139 D31 3.12676 -0.00000 0.00000 -0.00018 -0.00018 3.12658 D32 -0.00621 0.00000 0.00000 0.00022 0.00022 -0.00599 D33 0.23570 0.00000 0.00000 0.00002 0.00002 0.23572 D34 -1.83484 0.00000 0.00000 -0.00004 -0.00004 -1.83488 D35 2.30789 -0.00001 0.00000 -0.00011 -0.00011 2.30778 D36 -0.23633 -0.00000 0.00000 0.00001 0.00001 -0.23632 D37 1.83480 -0.00001 0.00000 -0.00000 -0.00000 1.83479 D38 -2.30898 0.00001 0.00000 0.00018 0.00018 -2.30880 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.014461 0.001800 NO RMS Displacement 0.001806 0.001200 NO Predicted change in Energy= 4.506264D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000551 0.001759 -0.000292 2 6 0 0.000378 0.001535 1.204109 3 6 0 1.244904 0.000912 2.044598 4 6 0 1.812354 -1.227135 2.427385 5 6 0 2.941957 -1.170200 3.208636 6 6 0 3.503778 0.035133 3.606793 7 6 0 2.961521 1.244409 3.242016 8 6 0 1.805127 1.208251 2.448974 9 1 0 1.348649 2.141196 2.141638 10 1 0 3.409519 2.180335 3.548110 11 8 0 4.637177 -0.204526 4.342654 12 6 0 4.661225 -1.620434 4.563657 13 8 0 3.701338 -2.211901 3.677760 14 1 0 4.376655 -1.831550 5.600109 15 1 0 5.653031 -2.006473 4.332102 16 1 0 1.391848 -2.173670 2.112862 17 1 0 -0.961622 -0.007164 1.759429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.204401 0.000000 3 C 2.393740 1.501755 0.000000 4 C 3.269010 2.507846 1.405925 0.000000 5 C 4.508057 3.747529 2.367799 1.374626 0.000000 6 C 5.028397 4.248274 2.746658 2.417692 1.388164 7 C 4.563340 3.803441 2.434515 2.844773 2.414919 8 C 3.272769 2.502593 1.391056 2.435492 2.743446 9 H 3.313973 2.697210 2.144993 3.412085 3.826547 10 H 5.381301 4.675869 3.419940 3.926552 3.399992 11 O 6.356259 5.602931 4.102533 3.562809 2.256612 12 C 6.721832 5.969995 4.543750 3.582514 2.234877 13 O 5.667820 4.971454 3.687523 2.470114 1.371816 14 H 7.340014 6.468139 5.080102 4.123971 2.866163 15 H 7.399538 6.765273 5.356664 4.357305 3.051467 16 H 3.336708 2.737432 2.180610 1.082441 2.147210 17 H 2.005612 1.110811 2.224893 3.103134 4.323284 6 7 8 9 10 6 C 0.000000 7 C 1.374574 0.000000 8 C 2.366889 1.402665 0.000000 9 H 3.350636 2.148584 1.083150 0.000000 10 H 2.148074 1.081829 2.174194 2.495372 0.000000 11 O 1.372415 2.473589 3.688153 4.600141 2.797501 12 C 2.235212 3.583721 4.542096 5.566794 4.128432 13 O 2.256818 3.561360 4.099143 5.181146 4.403829 14 H 2.867007 4.126104 5.077677 6.075570 4.608826 15 H 3.051805 4.358985 5.356023 6.366239 4.814286 16 H 3.401601 3.927101 3.423618 4.315178 5.008822 17 H 4.832633 4.376705 3.099614 3.177874 5.204941 11 12 13 14 15 11 O 0.000000 12 C 1.433253 0.000000 13 O 2.312452 1.433887 0.000000 14 H 2.072745 1.095346 2.072715 0.000000 15 H 2.068594 1.089185 2.068688 1.807644 0.000000 16 H 4.402461 4.123263 2.790002 4.602935 4.807355 17 H 6.169162 6.487122 5.503096 6.824692 7.373569 16 17 16 H 0.000000 17 H 3.218305 0.000000 Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.709287 -0.529295 -0.599256 2 6 0 -2.972681 -0.322697 0.330965 3 6 0 -1.519872 0.030526 0.190082 4 6 0 -0.564286 -1.000230 0.158119 5 6 0 0.751862 -0.620656 0.042909 6 6 0 1.131023 0.712255 -0.038251 7 6 0 0.209938 1.732124 -0.007873 8 6 0 -1.138593 1.366182 0.114686 9 1 0 -1.893809 2.142133 0.142315 10 1 0 0.511336 2.768564 -0.080722 11 8 0 2.493158 0.796782 -0.183046 12 6 0 2.984877 -0.535573 0.009972 13 8 0 1.860467 -1.423400 -0.049160 14 1 0 3.454679 -0.610392 0.996618 15 1 0 3.683484 -0.783109 -0.788149 16 1 0 -0.847571 -2.043787 0.207290 17 1 0 -3.356433 -0.397696 1.370682 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1074582 0.7104182 0.5946922 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 355 symmetry adapted cartesian basis functions of A symmetry. There are 333 symmetry adapted basis functions of A symmetry. 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 571.9832481086 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+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= 333 RedAO= T EigKep= 1.13D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/388471/Gau-1427611.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000177 -0.000008 0.000001 Ang= -0.02 deg. 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) = -534.251260794 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000003254 0.000339820 -0.000010749 2 6 0.000035812 -0.001013861 0.000031936 3 6 -0.000025644 0.000352623 -0.000024806 4 6 -0.000047830 -0.000003587 -0.000031274 5 6 -0.000001210 -0.000010617 -0.000001162 6 6 0.000014833 0.000006163 0.000008265 7 6 -0.000014331 0.000021375 0.000012228 8 6 0.000066253 -0.000019902 0.000011303 9 1 0.000000044 -0.000005799 -0.000000879 10 1 0.000004666 -0.000006089 0.000011481 11 8 -0.000012128 0.000023116 -0.000005979 12 6 0.000022565 -0.000026460 0.000015167 13 8 -0.000020599 0.000013306 -0.000013611 14 1 -0.000004871 0.000003873 -0.000007649 15 1 -0.000003292 0.000002661 -0.000002875 16 1 -0.000000184 -0.000007150 0.000005175 17 1 -0.000017337 0.000330529 0.000003428 ------------------------------------------------------------------- Cartesian Forces: Max 0.001013861 RMS 0.000165317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000321067 RMS 0.000071491 Search for a saddle point. Step number 2 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01250 0.01463 0.01684 0.02078 0.02118 Eigenvalues --- 0.02148 0.02194 0.02225 0.02247 0.02301 Eigenvalues --- 0.02331 0.06604 0.07564 0.10006 0.11685 Eigenvalues --- 0.11928 0.15997 0.15999 0.16000 0.16002 Eigenvalues --- 0.22002 0.22456 0.23498 0.23718 0.24571 Eigenvalues --- 0.24874 0.25260 0.32186 0.32518 0.34200 Eigenvalues --- 0.34905 0.35619 0.35703 0.35775 0.36974 Eigenvalues --- 0.39235 0.41963 0.42223 0.45215 0.46696 Eigenvalues --- 0.47486 0.48604 0.49674 0.50287 1.02671 Eigenvectors required to have negative eigenvalues: D2 D1 D4 D3 D9 1 0.56512 0.50312 0.48339 0.42138 -0.06782 D5 D6 D10 D23 D29 1 0.05824 0.05814 -0.05546 -0.01846 0.01603 RFO step: Lambda0=2.992332066D-07 Lambda=-6.01943036D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00133404 RMS(Int)= 0.00000544 Iteration 2 RMS(Cart)= 0.00000464 RMS(Int)= 0.00000223 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27599 0.00001 0.00000 0.00000 0.00000 2.27599 R2 2.83791 -0.00003 0.00000 -0.00002 -0.00002 2.83788 R3 2.09913 0.00001 0.00000 0.00001 0.00001 2.09914 R4 2.65681 -0.00003 0.00000 -0.00001 -0.00001 2.65680 R5 2.62871 0.00002 0.00000 0.00001 0.00001 2.62872 R6 2.59767 -0.00000 0.00000 -0.00000 -0.00000 2.59766 R7 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R8 2.62325 0.00001 0.00000 0.00001 0.00001 2.62326 R9 2.59236 -0.00002 0.00000 -0.00001 -0.00001 2.59235 R10 2.59757 -0.00001 0.00000 -0.00000 -0.00000 2.59757 R11 2.59349 -0.00001 0.00000 -0.00000 -0.00000 2.59348 R12 2.65065 0.00000 0.00000 -0.00000 -0.00000 2.65065 R13 2.04436 -0.00000 0.00000 0.00000 0.00000 2.04436 R14 2.04686 -0.00000 0.00000 -0.00000 -0.00000 2.04685 R15 2.70846 0.00002 0.00000 0.00001 0.00001 2.70847 R16 2.70965 0.00001 0.00000 0.00001 0.00001 2.70966 R17 2.06990 -0.00001 0.00000 -0.00000 -0.00000 2.06990 R18 2.05826 -0.00000 0.00000 -0.00000 -0.00000 2.05826 A1 2.16464 -0.00001 0.00000 0.00003 0.00002 2.16466 A2 2.09445 -0.00000 0.00000 0.00001 -0.00000 2.09445 A3 2.02406 0.00001 0.00000 0.00003 0.00002 2.02407 A4 2.07970 -0.00012 0.00000 -0.00009 -0.00009 2.07961 A5 2.08988 0.00012 0.00000 0.00010 0.00010 2.08998 A6 2.11347 -0.00000 0.00000 -0.00000 -0.00000 2.11347 A7 2.03782 -0.00001 0.00000 -0.00001 -0.00001 2.03781 A8 2.12692 0.00001 0.00000 0.00002 0.00002 2.12694 A9 2.11834 -0.00000 0.00000 -0.00001 -0.00001 2.11833 A10 2.13123 0.00001 0.00000 0.00001 0.00001 2.13124 A11 2.23673 -0.00001 0.00000 -0.00001 -0.00001 2.23672 A12 1.91476 -0.00000 0.00000 0.00000 0.00000 1.91476 A13 2.12716 -0.00000 0.00000 0.00000 0.00000 2.12716 A14 1.91389 0.00000 0.00000 0.00000 0.00000 1.91389 A15 2.24171 -0.00000 0.00000 -0.00000 -0.00000 2.24171 A16 2.04046 -0.00001 0.00000 -0.00001 -0.00001 2.04045 A17 2.12075 -0.00000 0.00000 -0.00001 -0.00001 2.12074 A18 2.12196 0.00002 0.00000 0.00003 0.00003 2.12198 A19 2.11619 0.00001 0.00000 0.00001 0.00001 2.11620 A20 2.08905 -0.00001 0.00000 -0.00001 -0.00001 2.08904 A21 2.07792 -0.00000 0.00000 -0.00000 -0.00000 2.07791 A22 1.84320 -0.00000 0.00000 0.00000 0.00000 1.84320 A23 1.87654 -0.00001 0.00000 -0.00000 -0.00000 1.87654 A24 1.90917 -0.00000 0.00000 -0.00001 -0.00001 1.90916 A25 1.90989 0.00000 0.00000 -0.00001 -0.00001 1.90989 A26 1.90836 -0.00000 0.00000 -0.00000 -0.00000 1.90836 A27 1.90925 0.00000 0.00000 -0.00000 -0.00000 1.90925 A28 1.94919 0.00001 0.00000 0.00002 0.00002 1.94921 A29 1.84276 0.00001 0.00000 0.00001 0.00001 1.84276 D1 -1.57044 -0.00032 0.00000 -0.00142 -0.00142 -1.57186 D2 1.58871 -0.00032 0.00000 -0.00183 -0.00183 1.58688 D3 1.56218 0.00031 0.00000 0.00767 0.00767 1.56985 D4 -1.56185 0.00031 0.00000 0.00726 0.00726 -1.55459 D5 -3.12920 0.00000 0.00000 -0.00038 -0.00038 -3.12958 D6 0.02722 0.00000 0.00000 -0.00038 -0.00038 0.02684 D7 -0.00542 -0.00000 0.00000 0.00004 0.00004 -0.00538 D8 -3.13218 -0.00000 0.00000 0.00004 0.00004 -3.13214 D9 3.13380 -0.00001 0.00000 0.00040 0.00040 3.13420 D10 -0.01687 -0.00000 0.00000 0.00036 0.00036 -0.01651 D11 0.01012 -0.00001 0.00000 -0.00002 -0.00002 0.01010 D12 -3.14055 0.00000 0.00000 -0.00006 -0.00006 -3.14061 D13 0.00037 0.00001 0.00000 0.00000 0.00000 0.00038 D14 -3.10516 0.00000 0.00000 -0.00000 -0.00000 -3.10516 D15 3.12722 0.00001 0.00000 0.00001 0.00001 3.12722 D16 0.02168 0.00000 0.00000 0.00000 0.00000 0.02168 D17 0.00013 -0.00000 0.00000 -0.00007 -0.00007 0.00006 D18 -3.11257 -0.00000 0.00000 0.00000 0.00000 -3.11257 D19 3.11160 -0.00000 0.00000 -0.00006 -0.00006 3.11154 D20 -0.00109 -0.00000 0.00000 0.00000 0.00000 -0.00109 D21 -3.02588 0.00000 0.00000 -0.00002 -0.00002 -3.02590 D22 0.14815 -0.00000 0.00000 -0.00003 -0.00003 0.14813 D23 0.00419 -0.00001 0.00000 0.00009 0.00009 0.00428 D24 -3.13161 -0.00000 0.00000 0.00002 0.00002 -3.13159 D25 3.11104 -0.00001 0.00000 0.00000 0.00000 3.11104 D26 -0.02477 -0.00000 0.00000 -0.00006 -0.00006 -0.02482 D27 -0.14655 0.00000 0.00000 0.00002 0.00002 -0.14653 D28 3.02638 0.00000 0.00000 0.00009 0.00009 3.02647 D29 -0.00922 0.00001 0.00000 -0.00004 -0.00004 -0.00926 D30 3.14139 0.00000 0.00000 -0.00000 -0.00000 3.14139 D31 3.12658 0.00001 0.00000 0.00002 0.00002 3.12660 D32 -0.00599 -0.00000 0.00000 0.00006 0.00006 -0.00594 D33 0.23572 -0.00000 0.00000 -0.00004 -0.00004 0.23568 D34 -1.83488 0.00000 0.00000 -0.00003 -0.00003 -1.83491 D35 2.30778 -0.00000 0.00000 -0.00004 -0.00004 2.30774 D36 -0.23632 0.00000 0.00000 0.00004 0.00004 -0.23628 D37 1.83479 -0.00000 0.00000 0.00003 0.00003 1.83482 D38 -2.30880 0.00000 0.00000 0.00005 0.00005 -2.30875 Item Value Threshold Converged? Maximum Force 0.000321 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.010731 0.001800 NO RMS Displacement 0.001334 0.001200 NO Predicted change in Energy=-2.860086D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000917 0.001846 -0.000494 2 6 0 0.000419 0.000085 1.203907 3 6 0 1.244690 -0.000003 2.044753 4 6 0 1.812543 -1.227862 2.427521 5 6 0 2.942155 -1.170555 3.208730 6 6 0 3.503608 0.034961 3.606866 7 6 0 2.960998 1.244064 3.242044 8 6 0 1.804572 1.207520 2.449068 9 1 0 1.347811 2.140314 2.141698 10 1 0 3.408732 2.180126 3.548110 11 8 0 4.637110 -0.204333 4.342684 12 6 0 4.661639 -1.620242 4.563668 13 8 0 3.701881 -2.212011 3.677827 14 1 0 4.377201 -1.831457 5.600134 15 1 0 5.653554 -2.005947 4.332031 16 1 0 1.392337 -2.174542 2.113028 17 1 0 -0.961776 -0.001485 1.758967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.204403 0.000000 3 C 2.393744 1.501743 0.000000 4 C 3.269469 2.507764 1.405918 0.000000 5 C 4.508273 3.747469 2.367788 1.374625 0.000000 6 C 5.028220 4.248266 2.746658 2.417701 1.388168 7 C 4.562811 3.803487 2.434527 2.844787 2.414922 8 C 3.272182 2.502657 1.391061 2.435491 2.743433 9 H 3.313029 2.697313 2.144992 3.412079 3.826532 10 H 5.380586 4.675945 3.419960 3.926566 3.399991 11 O 6.356099 5.602910 4.102530 3.562813 2.256614 12 C 6.721985 5.969960 4.543748 3.582518 2.234883 13 O 5.668187 4.971365 3.687506 2.470103 1.371811 14 H 7.340293 6.468198 5.080117 4.123987 2.866176 15 H 7.399615 6.765150 5.356635 4.357285 3.051454 16 H 3.337617 2.737324 2.180615 1.082443 2.147205 17 H 2.005615 1.110816 2.224897 3.106092 4.325415 6 7 8 9 10 6 C 0.000000 7 C 1.374574 0.000000 8 C 2.366879 1.402664 0.000000 9 H 3.350626 2.148580 1.083149 0.000000 10 H 2.148066 1.081829 2.174209 2.495391 0.000000 11 O 1.372412 2.473583 3.688141 4.600130 2.797482 12 C 2.235218 3.583730 4.542092 5.566792 4.128430 13 O 2.256818 3.561358 4.099125 5.181126 4.403820 14 H 2.867018 4.126142 5.077698 6.075603 4.608853 15 H 3.051792 4.358957 5.355986 6.366197 4.814246 16 H 3.401606 3.927117 3.423625 4.315181 5.008837 17 H 4.832775 4.374822 3.096872 3.173008 5.202096 11 12 13 14 15 11 O 0.000000 12 C 1.433260 0.000000 13 O 2.312457 1.433890 0.000000 14 H 2.072743 1.095344 2.072714 0.000000 15 H 2.068595 1.089183 2.068689 1.807653 0.000000 16 H 4.402458 4.123254 2.789981 4.602937 4.807324 17 H 6.169624 6.489184 5.506191 6.827008 7.375711 16 17 16 H 0.000000 17 H 3.223257 0.000000 Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.709274 -0.528945 -0.599522 2 6 0 -2.972542 -0.323681 0.330896 3 6 0 -1.519822 0.029990 0.190351 4 6 0 -0.564026 -1.000562 0.158381 5 6 0 0.752029 -0.620711 0.043030 6 6 0 1.130906 0.712277 -0.038256 7 6 0 0.209606 1.731954 -0.007949 8 6 0 -1.138831 1.365724 0.114779 9 1 0 -1.894216 2.141510 0.142363 10 1 0 0.510794 2.768445 -0.080921 11 8 0 2.493007 0.797081 -0.183176 12 6 0 2.985028 -0.535167 0.009866 13 8 0 1.860789 -1.423228 -0.049074 14 1 0 3.454956 -0.609821 0.996462 15 1 0 3.683581 -0.782604 -0.788331 16 1 0 -0.847070 -2.044181 0.207654 17 1 0 -3.358310 -0.391557 1.370361 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1078118 0.7103893 0.5946948 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 355 symmetry adapted cartesian basis functions of A symmetry. There are 333 symmetry adapted basis functions of A symmetry. 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 571.9833895865 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+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= 333 RedAO= T EigKep= 1.13D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/388471/Gau-1427611.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000033 0.000005 -0.000036 Ang= 0.01 deg. 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) = -534.251263554 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000012108 -0.000033716 -0.000004806 2 6 0.000004380 0.000070708 0.000040135 3 6 -0.000003564 -0.000033565 -0.000041330 4 6 0.000009294 0.000013132 -0.000009454 5 6 0.000005080 -0.000016982 0.000008705 6 6 0.000018447 -0.000009376 0.000000311 7 6 -0.000028250 0.000005480 0.000013140 8 6 0.000005748 0.000002526 -0.000007474 9 1 -0.000001564 -0.000001948 -0.000001496 10 1 0.000001077 -0.000004125 0.000005407 11 8 -0.000011303 0.000023121 -0.000004500 12 6 0.000017509 -0.000025626 0.000011933 13 8 -0.000013254 0.000012241 -0.000005085 14 1 -0.000003290 0.000003118 -0.000006125 15 1 -0.000002537 0.000001898 -0.000001698 16 1 0.000002069 -0.000002264 0.000002446 17 1 -0.000011950 -0.000004623 -0.000000111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070708 RMS 0.000017429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036164 RMS 0.000008571 Search for a saddle point. Step number 3 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.00918 0.01451 0.01693 0.02100 0.02116 Eigenvalues --- 0.02154 0.02224 0.02237 0.02290 0.02307 Eigenvalues --- 0.02469 0.07082 0.07569 0.10004 0.11685 Eigenvalues --- 0.11928 0.15990 0.15999 0.16000 0.16011 Eigenvalues --- 0.22154 0.22462 0.23500 0.23724 0.24574 Eigenvalues --- 0.24877 0.25412 0.32216 0.32529 0.34202 Eigenvalues --- 0.34905 0.35619 0.35702 0.35775 0.36992 Eigenvalues --- 0.39241 0.41969 0.42226 0.45215 0.46701 Eigenvalues --- 0.47487 0.48603 0.49678 0.50294 1.02670 Eigenvectors required to have negative eigenvalues: D2 D1 D4 D3 D6 1 0.51543 0.50251 0.49613 0.48320 0.01557 D10 D29 D5 D11 D31 1 -0.01517 -0.01389 0.01234 0.01137 -0.01090 RFO step: Lambda0=8.778319506D-08 Lambda=-5.64980775D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00043577 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27599 0.00000 0.00000 0.00001 0.00001 2.27600 R2 2.83788 -0.00002 0.00000 -0.00009 -0.00009 2.83780 R3 2.09914 0.00001 0.00000 0.00004 0.00004 2.09918 R4 2.65680 0.00000 0.00000 -0.00000 -0.00000 2.65680 R5 2.62872 -0.00000 0.00000 -0.00000 -0.00000 2.62872 R6 2.59766 0.00000 0.00000 0.00001 0.00001 2.59767 R7 2.04552 0.00000 0.00000 0.00000 0.00000 2.04552 R8 2.62326 -0.00000 0.00000 -0.00000 -0.00000 2.62326 R9 2.59235 -0.00001 0.00000 -0.00003 -0.00003 2.59232 R10 2.59757 0.00001 0.00000 0.00001 0.00001 2.59758 R11 2.59348 -0.00001 0.00000 -0.00002 -0.00002 2.59346 R12 2.65065 -0.00001 0.00000 -0.00001 -0.00001 2.65064 R13 2.04436 -0.00000 0.00000 -0.00000 -0.00000 2.04436 R14 2.04685 -0.00000 0.00000 -0.00000 -0.00000 2.04685 R15 2.70847 0.00002 0.00000 0.00005 0.00005 2.70852 R16 2.70966 0.00001 0.00000 0.00002 0.00002 2.70968 R17 2.06990 -0.00001 0.00000 -0.00002 -0.00002 2.06988 R18 2.05826 -0.00000 0.00000 -0.00001 -0.00001 2.05825 A1 2.16466 -0.00002 0.00000 -0.00009 -0.00009 2.16457 A2 2.09445 0.00000 0.00000 0.00000 0.00000 2.09445 A3 2.02407 0.00002 0.00000 0.00009 0.00009 2.02416 A4 2.07961 0.00002 0.00000 0.00004 0.00004 2.07965 A5 2.08998 -0.00002 0.00000 -0.00003 -0.00003 2.08995 A6 2.11347 -0.00000 0.00000 -0.00001 -0.00001 2.11345 A7 2.03781 0.00000 0.00000 0.00002 0.00002 2.03783 A8 2.12694 0.00000 0.00000 0.00002 0.00002 2.12696 A9 2.11833 -0.00001 0.00000 -0.00004 -0.00004 2.11829 A10 2.13124 -0.00000 0.00000 -0.00001 -0.00001 2.13123 A11 2.23672 0.00000 0.00000 0.00001 0.00001 2.23673 A12 1.91476 0.00000 0.00000 -0.00000 -0.00000 1.91476 A13 2.12716 -0.00000 0.00000 -0.00001 -0.00001 2.12715 A14 1.91389 0.00001 0.00000 0.00002 0.00002 1.91391 A15 2.24171 -0.00000 0.00000 -0.00001 -0.00001 2.24170 A16 2.04045 0.00000 0.00000 0.00001 0.00001 2.04046 A17 2.12074 -0.00001 0.00000 -0.00005 -0.00005 2.12069 A18 2.12198 0.00000 0.00000 0.00004 0.00004 2.12202 A19 2.11620 0.00000 0.00000 0.00001 0.00001 2.11620 A20 2.08904 -0.00000 0.00000 -0.00002 -0.00002 2.08902 A21 2.07791 0.00000 0.00000 0.00002 0.00002 2.07793 A22 1.84320 -0.00000 0.00000 0.00000 0.00000 1.84321 A23 1.87654 -0.00001 0.00000 -0.00002 -0.00002 1.87652 A24 1.90916 -0.00000 0.00000 -0.00004 -0.00004 1.90912 A25 1.90989 0.00000 0.00000 0.00002 0.00002 1.90990 A26 1.90836 -0.00000 0.00000 -0.00003 -0.00003 1.90833 A27 1.90925 0.00000 0.00000 0.00002 0.00002 1.90927 A28 1.94921 0.00000 0.00000 0.00005 0.00005 1.94926 A29 1.84276 0.00000 0.00000 0.00003 0.00003 1.84279 D1 -1.57186 0.00003 0.00000 -0.00148 -0.00148 -1.57334 D2 1.58688 0.00004 0.00000 -0.00119 -0.00119 1.58569 D3 1.56985 -0.00001 0.00000 -0.00190 -0.00190 1.56795 D4 -1.55459 -0.00000 0.00000 -0.00161 -0.00161 -1.55620 D5 -3.12958 0.00001 0.00000 0.00028 0.00028 -3.12930 D6 0.02684 0.00001 0.00000 0.00021 0.00021 0.02705 D7 -0.00538 0.00000 0.00000 -0.00001 -0.00001 -0.00539 D8 -3.13214 -0.00000 0.00000 -0.00009 -0.00009 -3.13223 D9 3.13420 -0.00001 0.00000 -0.00057 -0.00057 3.13363 D10 -0.01651 -0.00001 0.00000 -0.00019 -0.00019 -0.01670 D11 0.01010 -0.00001 0.00000 -0.00028 -0.00028 0.00982 D12 -3.14061 0.00000 0.00000 0.00011 0.00011 -3.14050 D13 0.00038 0.00000 0.00000 0.00015 0.00015 0.00052 D14 -3.10516 0.00000 0.00000 0.00007 0.00007 -3.10509 D15 3.12722 0.00000 0.00000 0.00022 0.00022 3.12744 D16 0.02168 0.00000 0.00000 0.00015 0.00015 0.02183 D17 0.00006 0.00000 0.00000 0.00001 0.00001 0.00007 D18 -3.11257 -0.00000 0.00000 -0.00006 -0.00006 -3.11263 D19 3.11154 0.00000 0.00000 0.00007 0.00007 3.11161 D20 -0.00109 0.00000 0.00000 -0.00000 -0.00000 -0.00109 D21 -3.02590 -0.00000 0.00000 -0.00001 -0.00001 -3.02592 D22 0.14813 -0.00000 0.00000 -0.00008 -0.00008 0.14805 D23 0.00428 -0.00001 0.00000 -0.00029 -0.00029 0.00398 D24 -3.13159 -0.00000 0.00000 -0.00011 -0.00011 -3.13170 D25 3.11104 -0.00000 0.00000 -0.00020 -0.00020 3.11084 D26 -0.02482 -0.00000 0.00000 -0.00002 -0.00002 -0.02485 D27 -0.14653 0.00000 0.00000 0.00008 0.00008 -0.14644 D28 3.02647 -0.00000 0.00000 0.00000 0.00000 3.02647 D29 -0.00926 0.00001 0.00000 0.00042 0.00042 -0.00884 D30 3.14139 0.00000 0.00000 0.00004 0.00004 3.14143 D31 3.12660 0.00001 0.00000 0.00024 0.00024 3.12684 D32 -0.00594 -0.00000 0.00000 -0.00014 -0.00014 -0.00608 D33 0.23568 -0.00000 0.00000 -0.00014 -0.00014 0.23554 D34 -1.83491 0.00000 0.00000 -0.00007 -0.00007 -1.83497 D35 2.30774 -0.00000 0.00000 -0.00012 -0.00012 2.30762 D36 -0.23628 0.00000 0.00000 0.00013 0.00013 -0.23615 D37 1.83482 -0.00000 0.00000 0.00006 0.00006 1.83488 D38 -2.30875 0.00000 0.00000 0.00011 0.00011 -2.30864 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002804 0.001800 NO RMS Displacement 0.000436 0.001200 YES Predicted change in Energy= 1.564299D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000715 0.003117 -0.000385 2 6 0 0.000382 0.000169 1.204017 3 6 0 1.244806 0.000025 2.044556 4 6 0 1.812530 -1.227833 2.427513 5 6 0 2.942138 -1.170548 3.208735 6 6 0 3.503616 0.034963 3.606850 7 6 0 2.961018 1.244071 3.241999 8 6 0 1.804804 1.207541 2.448725 9 1 0 1.348077 2.140328 2.141289 10 1 0 3.408743 2.180105 3.548156 11 8 0 4.637056 -0.204313 4.342748 12 6 0 4.661602 -1.620251 4.563730 13 8 0 3.701784 -2.212001 3.677924 14 1 0 4.377154 -1.831431 5.600189 15 1 0 5.653502 -2.005962 4.332059 16 1 0 1.392213 -2.174532 2.113218 17 1 0 -0.961751 -0.002969 1.759219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.204406 0.000000 3 C 2.393649 1.501698 0.000000 4 C 3.269954 2.507750 1.405917 0.000000 5 C 4.508649 3.747453 2.367803 1.374629 0.000000 6 C 5.028267 4.248230 2.746672 2.417698 1.388168 7 C 4.562501 3.803423 2.434524 2.844772 2.414922 8 C 3.271622 2.502595 1.391059 2.435478 2.743438 9 H 3.312072 2.697228 2.144975 3.412059 3.826535 10 H 5.380156 4.675899 3.419969 3.926549 3.399971 11 O 6.356217 5.602873 4.102536 3.562817 2.256622 12 C 6.722376 5.969958 4.543790 3.582545 2.234905 13 O 5.668740 4.971347 3.687505 2.470100 1.371796 14 H 7.340655 6.468170 5.080193 4.124015 2.866198 15 H 7.400033 6.765130 5.356609 4.357276 3.051437 16 H 3.338524 2.737365 2.180629 1.082445 2.147187 17 H 2.005638 1.110837 2.224931 3.105405 4.324891 6 7 8 9 10 6 C 0.000000 7 C 1.374580 0.000000 8 C 2.366886 1.402658 0.000000 9 H 3.350638 2.148585 1.083147 0.000000 10 H 2.148041 1.081827 2.174224 2.495437 0.000000 11 O 1.372402 2.473574 3.688130 4.600124 2.797423 12 C 2.235237 3.583754 4.542130 5.566832 4.128407 13 O 2.256806 3.561348 4.099113 5.181115 4.403784 14 H 2.867037 4.126162 5.077801 6.075703 4.608805 15 H 3.051773 4.358947 5.355934 6.366151 4.814209 16 H 3.401592 3.927104 3.423626 4.315177 5.008823 17 H 4.832668 4.375141 3.097512 3.174114 5.202627 11 12 13 14 15 11 O 0.000000 12 C 1.433288 0.000000 13 O 2.312475 1.433901 0.000000 14 H 2.072732 1.095333 2.072694 0.000000 15 H 2.068627 1.089179 2.068708 1.807672 0.000000 16 H 4.402451 4.123244 2.789951 4.602886 4.807313 17 H 6.169424 6.488680 5.505434 6.826436 7.375165 16 17 16 H 0.000000 17 H 3.222133 0.000000 Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.709571 -0.528135 -0.599397 2 6 0 -2.972438 -0.324103 0.330979 3 6 0 -1.519819 0.029676 0.190151 4 6 0 -0.563891 -1.000753 0.158186 5 6 0 0.752131 -0.620752 0.042905 6 6 0 1.130865 0.712290 -0.038151 7 6 0 0.209444 1.731860 -0.007653 8 6 0 -1.138976 1.365454 0.114657 9 1 0 -1.894460 2.141138 0.142337 10 1 0 0.510571 2.768387 -0.080343 11 8 0 2.492954 0.797294 -0.182972 12 6 0 2.985143 -0.534964 0.009780 13 8 0 1.860972 -1.423124 -0.049257 14 1 0 3.455074 -0.609736 0.996354 15 1 0 3.683682 -0.782177 -0.788493 16 1 0 -0.846777 -2.044416 0.207477 17 1 0 -3.357675 -0.393719 1.370549 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1082761 0.7103520 0.5946793 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 355 symmetry adapted cartesian basis functions of A symmetry. There are 333 symmetry adapted basis functions of A symmetry. 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 571.9835047310 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+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= 333 RedAO= T EigKep= 1.13D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/388471/Gau-1427611.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000099 -0.000007 -0.000018 Ang= -0.01 deg. 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) = -534.251263544 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000003063 0.000001081 -0.000009744 2 6 0.000002691 0.000005797 0.000012833 3 6 0.000002691 -0.000009443 -0.000013413 4 6 0.000001598 0.000005042 0.000002910 5 6 0.000004076 -0.000005531 0.000002921 6 6 0.000005957 -0.000001721 0.000001090 7 6 -0.000004106 -0.000000735 -0.000002103 8 6 -0.000004509 0.000005610 0.000009867 9 1 0.000001415 -0.000001500 -0.000003907 10 1 -0.000000290 -0.000000063 0.000002593 11 8 -0.000005055 0.000008203 -0.000000735 12 6 -0.000000854 -0.000007841 0.000005578 13 8 -0.000003399 0.000001656 -0.000003317 14 1 0.000000852 -0.000000829 -0.000001197 15 1 -0.000000741 0.000001699 -0.000001869 16 1 0.000000640 -0.000001643 0.000000723 17 1 0.000002097 0.000000220 -0.000002230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013413 RMS 0.000004751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010115 RMS 0.000002517 Search for a saddle point. Step number 4 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.00880 0.01434 0.01687 0.02097 0.02126 Eigenvalues --- 0.02150 0.02224 0.02239 0.02289 0.02306 Eigenvalues --- 0.02462 0.07055 0.07573 0.10001 0.11685 Eigenvalues --- 0.11928 0.15984 0.15999 0.16000 0.16009 Eigenvalues --- 0.22168 0.22464 0.23499 0.23725 0.24574 Eigenvalues --- 0.24877 0.25433 0.32210 0.32531 0.34201 Eigenvalues --- 0.34905 0.35619 0.35702 0.35775 0.36986 Eigenvalues --- 0.39239 0.41967 0.42225 0.45215 0.46700 Eigenvalues --- 0.47487 0.48603 0.49677 0.50289 1.02667 Eigenvectors required to have negative eigenvalues: D1 D3 D2 D4 D10 1 0.52301 0.50076 0.49412 0.47188 0.03195 D35 D38 D9 D8 D15 1 0.02605 -0.02500 0.02486 0.02314 -0.02272 RFO step: Lambda0=1.467973486D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005944 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27600 0.00001 0.00000 0.00001 0.00001 2.27600 R2 2.83780 -0.00000 0.00000 -0.00000 -0.00000 2.83780 R3 2.09918 -0.00000 0.00000 -0.00001 -0.00001 2.09917 R4 2.65680 0.00000 0.00000 0.00000 0.00000 2.65680 R5 2.62872 0.00000 0.00000 0.00000 0.00000 2.62872 R6 2.59767 0.00000 0.00000 0.00000 0.00000 2.59767 R7 2.04552 0.00000 0.00000 0.00000 0.00000 2.04553 R8 2.62326 0.00000 0.00000 -0.00000 -0.00000 2.62326 R9 2.59232 -0.00000 0.00000 -0.00001 -0.00001 2.59231 R10 2.59758 0.00000 0.00000 0.00000 0.00000 2.59758 R11 2.59346 -0.00000 0.00000 -0.00001 -0.00001 2.59346 R12 2.65064 -0.00000 0.00000 -0.00000 -0.00000 2.65064 R13 2.04436 0.00000 0.00000 0.00000 0.00000 2.04436 R14 2.04685 -0.00000 0.00000 -0.00000 -0.00000 2.04685 R15 2.70852 0.00001 0.00000 0.00001 0.00001 2.70854 R16 2.70968 0.00000 0.00000 0.00000 0.00000 2.70968 R17 2.06988 -0.00000 0.00000 -0.00000 -0.00000 2.06988 R18 2.05825 -0.00000 0.00000 -0.00000 -0.00000 2.05825 A1 2.16457 0.00001 0.00000 0.00003 0.00003 2.16460 A2 2.09445 -0.00000 0.00000 -0.00001 -0.00001 2.09444 A3 2.02416 -0.00000 0.00000 -0.00002 -0.00002 2.02414 A4 2.07965 0.00001 0.00000 0.00004 0.00004 2.07969 A5 2.08995 -0.00001 0.00000 -0.00004 -0.00004 2.08991 A6 2.11345 -0.00000 0.00000 -0.00001 -0.00001 2.11345 A7 2.03783 0.00000 0.00000 0.00001 0.00001 2.03784 A8 2.12696 0.00000 0.00000 0.00001 0.00001 2.12697 A9 2.11829 -0.00000 0.00000 -0.00001 -0.00001 2.11828 A10 2.13123 -0.00000 0.00000 -0.00001 -0.00001 2.13123 A11 2.23673 -0.00000 0.00000 -0.00000 -0.00000 2.23673 A12 1.91476 0.00000 0.00000 0.00001 0.00001 1.91477 A13 2.12715 -0.00000 0.00000 -0.00000 -0.00000 2.12715 A14 1.91391 0.00000 0.00000 0.00000 0.00000 1.91391 A15 2.24170 -0.00000 0.00000 -0.00000 -0.00000 2.24170 A16 2.04046 0.00000 0.00000 0.00001 0.00001 2.04047 A17 2.12069 -0.00000 0.00000 -0.00001 -0.00001 2.12068 A18 2.12202 0.00000 0.00000 0.00000 0.00000 2.12202 A19 2.11620 -0.00000 0.00000 -0.00000 -0.00000 2.11620 A20 2.08902 -0.00000 0.00000 -0.00001 -0.00001 2.08901 A21 2.07793 0.00000 0.00000 0.00001 0.00001 2.07794 A22 1.84321 -0.00000 0.00000 0.00000 0.00000 1.84321 A23 1.87652 -0.00000 0.00000 0.00000 0.00000 1.87652 A24 1.90912 0.00000 0.00000 0.00001 0.00001 1.90914 A25 1.90990 -0.00000 0.00000 -0.00002 -0.00002 1.90988 A26 1.90833 0.00000 0.00000 0.00001 0.00001 1.90834 A27 1.90927 -0.00000 0.00000 -0.00001 -0.00001 1.90926 A28 1.94926 0.00000 0.00000 0.00000 0.00000 1.94926 A29 1.84279 -0.00000 0.00000 -0.00000 -0.00000 1.84279 D1 -1.57334 -0.00000 0.00000 -0.00002 -0.00002 -1.57336 D2 1.58569 0.00000 0.00000 0.00017 0.00017 1.58586 D3 1.56795 -0.00000 0.00000 0.00000 0.00000 1.56795 D4 -1.55620 0.00000 0.00000 0.00019 0.00019 -1.55601 D5 -3.12930 0.00000 0.00000 0.00011 0.00011 -3.12919 D6 0.02705 0.00000 0.00000 0.00010 0.00010 0.02715 D7 -0.00539 -0.00000 0.00000 -0.00009 -0.00009 -0.00548 D8 -3.13223 -0.00000 0.00000 -0.00009 -0.00009 -3.13232 D9 3.13363 -0.00000 0.00000 -0.00011 -0.00011 3.13351 D10 -0.01670 -0.00000 0.00000 -0.00021 -0.00021 -0.01691 D11 0.00982 0.00000 0.00000 0.00008 0.00008 0.00990 D12 -3.14050 -0.00000 0.00000 -0.00001 -0.00001 -3.14052 D13 0.00052 0.00000 0.00000 0.00005 0.00005 0.00057 D14 -3.10509 0.00000 0.00000 0.00004 0.00004 -3.10505 D15 3.12744 0.00000 0.00000 0.00005 0.00005 3.12749 D16 0.02183 0.00000 0.00000 0.00005 0.00005 0.02188 D17 0.00007 0.00000 0.00000 0.00000 0.00000 0.00008 D18 -3.11263 -0.00000 0.00000 -0.00003 -0.00003 -3.11265 D19 3.11161 -0.00000 0.00000 0.00001 0.00001 3.11162 D20 -0.00109 -0.00000 0.00000 -0.00002 -0.00002 -0.00111 D21 -3.02592 0.00000 0.00000 -0.00002 -0.00002 -3.02593 D22 0.14805 0.00000 0.00000 -0.00002 -0.00002 0.14803 D23 0.00398 -0.00000 0.00000 -0.00001 -0.00001 0.00397 D24 -3.13170 -0.00000 0.00000 -0.00002 -0.00002 -3.13172 D25 3.11084 0.00000 0.00000 0.00002 0.00002 3.11086 D26 -0.02485 0.00000 0.00000 0.00001 0.00001 -0.02484 D27 -0.14644 0.00000 0.00000 0.00005 0.00005 -0.14639 D28 3.02647 0.00000 0.00000 0.00002 0.00002 3.02650 D29 -0.00884 -0.00000 0.00000 -0.00003 -0.00003 -0.00887 D30 3.14143 0.00000 0.00000 0.00007 0.00007 3.14149 D31 3.12684 -0.00000 0.00000 -0.00002 -0.00002 3.12682 D32 -0.00608 0.00000 0.00000 0.00007 0.00007 -0.00600 D33 0.23554 -0.00000 0.00000 -0.00006 -0.00006 0.23548 D34 -1.83497 -0.00000 0.00000 -0.00009 -0.00009 -1.83506 D35 2.30762 -0.00000 0.00000 -0.00009 -0.00009 2.30754 D36 -0.23615 0.00000 0.00000 0.00005 0.00005 -0.23610 D37 1.83488 0.00000 0.00000 0.00007 0.00007 1.83495 D38 -2.30864 0.00000 0.00000 0.00008 0.00008 -2.30856 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000232 0.001800 YES RMS Displacement 0.000059 0.001200 YES Predicted change in Energy=-2.601036D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2044 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5017 -DE/DX = 0.0 ! ! R3 R(2,17) 1.1108 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4059 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3911 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3746 -DE/DX = 0.0 ! ! R7 R(4,16) 1.0824 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3882 -DE/DX = 0.0 ! ! R9 R(5,13) 1.3718 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3746 -DE/DX = 0.0 ! ! R11 R(6,11) 1.3724 -DE/DX = 0.0 ! ! R12 R(7,8) 1.4027 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0818 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0831 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4333 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4339 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0953 -DE/DX = 0.0 ! ! R18 R(12,15) 1.0892 -DE/DX = 0.0 ! ! A1 A(1,2,3) 124.0209 -DE/DX = 0.0 ! ! A2 A(1,2,17) 120.0033 -DE/DX = 0.0 ! ! A3 A(3,2,17) 115.9758 -DE/DX = 0.0 ! ! A4 A(2,3,4) 119.1551 -DE/DX = 0.0 ! ! A5 A(2,3,8) 119.7452 -DE/DX = 0.0 ! ! A6 A(4,3,8) 121.0919 -DE/DX = 0.0 ! ! A7 A(3,4,5) 116.7591 -DE/DX = 0.0 ! ! A8 A(3,4,16) 121.8661 -DE/DX = 0.0 ! ! A9 A(5,4,16) 121.3693 -DE/DX = 0.0 ! ! A10 A(4,5,6) 122.1107 -DE/DX = 0.0 ! ! A11 A(4,5,13) 128.1553 -DE/DX = 0.0 ! ! A12 A(6,5,13) 109.7078 -DE/DX = 0.0 ! ! A13 A(5,6,7) 121.8769 -DE/DX = 0.0 ! ! A14 A(5,6,11) 109.6589 -DE/DX = 0.0 ! ! A15 A(7,6,11) 128.4398 -DE/DX = 0.0 ! ! A16 A(6,7,8) 116.9097 -DE/DX = 0.0 ! ! A17 A(6,7,10) 121.5065 -DE/DX = 0.0 ! ! A18 A(8,7,10) 121.5828 -DE/DX = 0.0 ! ! A19 A(3,8,7) 121.2495 -DE/DX = 0.0 ! ! A20 A(3,8,9) 119.6919 -DE/DX = 0.0 ! ! A21 A(7,8,9) 119.0568 -DE/DX = 0.0 ! ! A22 A(6,11,12) 105.608 -DE/DX = 0.0 ! ! A23 A(11,12,13) 107.5166 -DE/DX = 0.0 ! ! A24 A(11,12,14) 109.3848 -DE/DX = 0.0 ! ! A25 A(11,12,15) 109.4295 -DE/DX = 0.0 ! ! A26 A(13,12,14) 109.3391 -DE/DX = 0.0 ! ! A27 A(13,12,15) 109.3931 -DE/DX = 0.0 ! ! A28 A(14,12,15) 111.6841 -DE/DX = 0.0 ! ! A29 A(5,13,12) 105.5843 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -90.1458 -DE/DX = 0.0 ! ! D2 D(1,2,3,8) 90.8536 -DE/DX = 0.0 ! ! D3 D(17,2,3,4) 89.8369 -DE/DX = 0.0 ! ! D4 D(17,2,3,8) -89.1637 -DE/DX = 0.0 ! ! D5 D(2,3,4,5) -179.2956 -DE/DX = 0.0 ! ! D6 D(2,3,4,16) 1.5497 -DE/DX = 0.0 ! ! D7 D(8,3,4,5) -0.3089 -DE/DX = 0.0 ! ! D8 D(8,3,4,16) -179.4636 -DE/DX = 0.0 ! ! D9 D(2,3,8,7) 179.5436 -DE/DX = 0.0 ! ! D10 D(2,3,8,9) -0.9568 -DE/DX = 0.0 ! ! D11 D(4,3,8,7) 0.5628 -DE/DX = 0.0 ! ! D12 D(4,3,8,9) -179.9376 -DE/DX = 0.0 ! ! D13 D(3,4,5,6) 0.0298 -DE/DX = 0.0 ! ! D14 D(3,4,5,13) -177.9084 -DE/DX = 0.0 ! ! D15 D(16,4,5,6) 179.189 -DE/DX = 0.0 ! ! D16 D(16,4,5,13) 1.2508 -DE/DX = 0.0 ! ! D17 D(4,5,6,7) 0.0041 -DE/DX = 0.0 ! ! D18 D(4,5,6,11) -178.3404 -DE/DX = 0.0 ! ! D19 D(13,5,6,7) 178.2821 -DE/DX = 0.0 ! ! D20 D(13,5,6,11) -0.0624 -DE/DX = 0.0 ! ! D21 D(4,5,13,12) -173.3722 -DE/DX = 0.0 ! ! D22 D(6,5,13,12) 8.4827 -DE/DX = 0.0 ! ! D23 D(5,6,7,8) 0.2283 -DE/DX = 0.0 ! ! D24 D(5,6,7,10) -179.4332 -DE/DX = 0.0 ! ! D25 D(11,6,7,8) 178.2378 -DE/DX = 0.0 ! ! D26 D(11,6,7,10) -1.4237 -DE/DX = 0.0 ! ! D27 D(5,6,11,12) -8.3907 -DE/DX = 0.0 ! ! D28 D(7,6,11,12) 173.4042 -DE/DX = 0.0 ! ! D29 D(6,7,8,3) -0.5067 -DE/DX = 0.0 ! ! D30 D(6,7,8,9) 179.9906 -DE/DX = 0.0 ! ! D31 D(10,7,8,3) 179.1546 -DE/DX = 0.0 ! ! D32 D(10,7,8,9) -0.3482 -DE/DX = 0.0 ! ! D33 D(6,11,12,13) 13.4957 -DE/DX = 0.0 ! ! D34 D(6,11,12,14) -105.1363 -DE/DX = 0.0 ! ! D35 D(6,11,12,15) 132.2169 -DE/DX = 0.0 ! ! D36 D(11,12,13,5) -13.5306 -DE/DX = 0.0 ! ! D37 D(14,12,13,5) 105.1308 -DE/DX = 0.0 ! ! D38 D(15,12,13,5) -132.2752 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000715 0.003117 -0.000385 2 6 0 0.000382 0.000169 1.204017 3 6 0 1.244806 0.000025 2.044556 4 6 0 1.812530 -1.227833 2.427513 5 6 0 2.942138 -1.170548 3.208735 6 6 0 3.503616 0.034963 3.606850 7 6 0 2.961018 1.244071 3.241999 8 6 0 1.804804 1.207541 2.448725 9 1 0 1.348077 2.140328 2.141289 10 1 0 3.408743 2.180105 3.548156 11 8 0 4.637056 -0.204313 4.342748 12 6 0 4.661602 -1.620251 4.563730 13 8 0 3.701784 -2.212001 3.677924 14 1 0 4.377154 -1.831431 5.600189 15 1 0 5.653502 -2.005962 4.332059 16 1 0 1.392213 -2.174532 2.113218 17 1 0 -0.961751 -0.002969 1.759219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.204406 0.000000 3 C 2.393649 1.501698 0.000000 4 C 3.269954 2.507750 1.405917 0.000000 5 C 4.508649 3.747453 2.367803 1.374629 0.000000 6 C 5.028267 4.248230 2.746672 2.417698 1.388168 7 C 4.562501 3.803423 2.434524 2.844772 2.414922 8 C 3.271622 2.502595 1.391059 2.435478 2.743438 9 H 3.312072 2.697228 2.144975 3.412059 3.826535 10 H 5.380156 4.675899 3.419969 3.926549 3.399971 11 O 6.356217 5.602873 4.102536 3.562817 2.256622 12 C 6.722376 5.969958 4.543790 3.582545 2.234905 13 O 5.668740 4.971347 3.687505 2.470100 1.371796 14 H 7.340655 6.468170 5.080193 4.124015 2.866198 15 H 7.400033 6.765130 5.356609 4.357276 3.051437 16 H 3.338524 2.737365 2.180629 1.082445 2.147187 17 H 2.005638 1.110837 2.224931 3.105405 4.324891 6 7 8 9 10 6 C 0.000000 7 C 1.374580 0.000000 8 C 2.366886 1.402658 0.000000 9 H 3.350638 2.148585 1.083147 0.000000 10 H 2.148041 1.081827 2.174224 2.495437 0.000000 11 O 1.372402 2.473574 3.688130 4.600124 2.797423 12 C 2.235237 3.583754 4.542130 5.566832 4.128407 13 O 2.256806 3.561348 4.099113 5.181115 4.403784 14 H 2.867037 4.126162 5.077801 6.075703 4.608805 15 H 3.051773 4.358947 5.355934 6.366151 4.814209 16 H 3.401592 3.927104 3.423626 4.315177 5.008823 17 H 4.832668 4.375141 3.097512 3.174114 5.202627 11 12 13 14 15 11 O 0.000000 12 C 1.433288 0.000000 13 O 2.312475 1.433901 0.000000 14 H 2.072732 1.095333 2.072694 0.000000 15 H 2.068627 1.089179 2.068708 1.807672 0.000000 16 H 4.402451 4.123244 2.789951 4.602886 4.807313 17 H 6.169424 6.488680 5.505434 6.826436 7.375165 16 17 16 H 0.000000 17 H 3.222133 0.000000 Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.709571 -0.528135 -0.599397 2 6 0 -2.972438 -0.324103 0.330979 3 6 0 -1.519819 0.029676 0.190151 4 6 0 -0.563891 -1.000753 0.158186 5 6 0 0.752131 -0.620752 0.042905 6 6 0 1.130865 0.712290 -0.038151 7 6 0 0.209444 1.731860 -0.007653 8 6 0 -1.138976 1.365454 0.114657 9 1 0 -1.894460 2.141138 0.142337 10 1 0 0.510571 2.768387 -0.080343 11 8 0 2.492954 0.797294 -0.182972 12 6 0 2.985143 -0.534964 0.009780 13 8 0 1.860972 -1.423124 -0.049257 14 1 0 3.455074 -0.609736 0.996354 15 1 0 3.683682 -0.782177 -0.788493 16 1 0 -0.846777 -2.044416 0.207477 17 1 0 -3.357675 -0.393719 1.370549 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1082761 0.7103520 0.5946793 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -19.18430 -19.13947 -10.30518 -10.27576 Alpha occ. eigenvalues -- -10.25094 -10.24952 -10.19975 -10.19845 -10.19548 Alpha occ. eigenvalues -- -10.19362 -1.14594 -1.06844 -1.05463 -0.88481 Alpha occ. eigenvalues -- -0.79119 -0.77680 -0.70637 -0.66052 -0.64520 Alpha occ. eigenvalues -- -0.60329 -0.54313 -0.54062 -0.53759 -0.51888 Alpha occ. eigenvalues -- -0.47352 -0.46675 -0.46119 -0.44576 -0.41560 Alpha occ. eigenvalues -- -0.41310 -0.40484 -0.39723 -0.38507 -0.37370 Alpha occ. eigenvalues -- -0.33587 -0.27322 -0.26955 -0.23002 Alpha virt. eigenvalues -- -0.05278 -0.02937 -0.01804 0.00144 0.01138 Alpha virt. eigenvalues -- 0.01788 0.02761 0.03074 0.03310 0.03792 Alpha virt. eigenvalues -- 0.05016 0.05894 0.07005 0.07976 0.08388 Alpha virt. eigenvalues -- 0.09125 0.10059 0.10766 0.11386 0.11799 Alpha virt. eigenvalues -- 0.12610 0.13415 0.13771 0.13860 0.14249 Alpha virt. eigenvalues -- 0.14953 0.15785 0.16132 0.16670 0.17234 Alpha virt. eigenvalues -- 0.18041 0.18611 0.19258 0.19792 0.20347 Alpha virt. eigenvalues -- 0.21040 0.21637 0.21916 0.22822 0.23050 Alpha virt. eigenvalues -- 0.23810 0.24051 0.24522 0.25112 0.26397 Alpha virt. eigenvalues -- 0.27263 0.27749 0.28141 0.28805 0.28994 Alpha virt. eigenvalues -- 0.30431 0.30524 0.31277 0.31671 0.32368 Alpha virt. eigenvalues -- 0.32998 0.34282 0.35380 0.35896 0.37555 Alpha virt. eigenvalues -- 0.39956 0.40737 0.42604 0.43418 0.44138 Alpha virt. eigenvalues -- 0.45912 0.47339 0.48135 0.49002 0.50422 Alpha virt. eigenvalues -- 0.51836 0.52774 0.54410 0.54907 0.55964 Alpha virt. eigenvalues -- 0.57397 0.58114 0.59434 0.60285 0.60859 Alpha virt. eigenvalues -- 0.61459 0.61625 0.63691 0.64897 0.65439 Alpha virt. eigenvalues -- 0.66566 0.67276 0.67950 0.68691 0.69721 Alpha virt. eigenvalues -- 0.70336 0.72386 0.74089 0.74572 0.76802 Alpha virt. eigenvalues -- 0.77919 0.78144 0.78994 0.80295 0.82553 Alpha virt. eigenvalues -- 0.83632 0.84725 0.85564 0.87063 0.87577 Alpha virt. eigenvalues -- 0.89410 0.90632 0.91681 0.93757 0.94159 Alpha virt. eigenvalues -- 0.96912 0.98048 1.01052 1.04055 1.05409 Alpha virt. eigenvalues -- 1.07283 1.08632 1.09448 1.11321 1.11859 Alpha virt. eigenvalues -- 1.13117 1.14526 1.15394 1.17867 1.18155 Alpha virt. eigenvalues -- 1.19197 1.19781 1.20044 1.22172 1.23427 Alpha virt. eigenvalues -- 1.24740 1.27616 1.30893 1.31166 1.32042 Alpha virt. eigenvalues -- 1.33188 1.34311 1.35582 1.40311 1.40880 Alpha virt. eigenvalues -- 1.44121 1.46321 1.47731 1.48054 1.53539 Alpha virt. eigenvalues -- 1.54517 1.54944 1.56466 1.59783 1.61176 Alpha virt. eigenvalues -- 1.64826 1.69547 1.70022 1.71708 1.72595 Alpha virt. eigenvalues -- 1.74406 1.74678 1.76785 1.80288 1.83333 Alpha virt. eigenvalues -- 1.83897 1.89876 1.91971 1.95651 1.97922 Alpha virt. eigenvalues -- 2.00538 2.01853 2.04926 2.08650 2.12136 Alpha virt. eigenvalues -- 2.18596 2.19097 2.20226 2.23398 2.23744 Alpha virt. eigenvalues -- 2.33025 2.35427 2.37445 2.41305 2.45811 Alpha virt. eigenvalues -- 2.49597 2.50324 2.50968 2.52921 2.59255 Alpha virt. eigenvalues -- 2.61026 2.62564 2.65101 2.66658 2.70237 Alpha virt. eigenvalues -- 2.73231 2.75024 2.76270 2.84052 2.85643 Alpha virt. eigenvalues -- 2.89367 2.90182 2.92010 2.93953 2.96070 Alpha virt. eigenvalues -- 3.02853 3.04334 3.09511 3.10225 3.11881 Alpha virt. eigenvalues -- 3.15823 3.16050 3.21866 3.24256 3.26107 Alpha virt. eigenvalues -- 3.27544 3.29159 3.30323 3.30644 3.31884 Alpha virt. eigenvalues -- 3.34148 3.34583 3.35352 3.38727 3.39692 Alpha virt. eigenvalues -- 3.41385 3.43315 3.44528 3.45824 3.48476 Alpha virt. eigenvalues -- 3.49722 3.55939 3.57128 3.58774 3.59885 Alpha virt. eigenvalues -- 3.62832 3.63481 3.65075 3.65998 3.67324 Alpha virt. eigenvalues -- 3.69753 3.73027 3.76196 3.77589 3.78597 Alpha virt. eigenvalues -- 3.82915 3.87150 3.87824 3.93334 3.94359 Alpha virt. eigenvalues -- 3.98328 3.99508 4.02958 4.05476 4.08006 Alpha virt. eigenvalues -- 4.11863 4.15548 4.16509 4.40166 4.47844 Alpha virt. eigenvalues -- 4.64595 4.75076 4.78660 5.01299 5.04384 Alpha virt. eigenvalues -- 5.05289 5.15593 5.27284 5.40414 5.55903 Alpha virt. eigenvalues -- 5.68438 5.93361 5.98351 6.80164 6.82480 Alpha virt. eigenvalues -- 6.94073 6.95949 6.99267 7.01708 7.06322 Alpha virt. eigenvalues -- 7.08818 7.10916 7.17202 7.20290 7.30257 Alpha virt. eigenvalues -- 7.33668 7.43574 7.51870 23.64366 23.92874 Alpha virt. eigenvalues -- 23.96629 24.04158 24.09794 24.11826 24.19612 Alpha virt. eigenvalues -- 24.27527 49.94950 50.00990 50.04810 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 7.948912 0.454749 0.090090 -0.087885 0.020430 0.000041 2 C 0.454749 5.966851 -0.953062 1.671766 -1.325026 -0.049045 3 C 0.090090 -0.953062 6.830925 -1.936416 1.664912 -0.949033 4 C -0.087885 1.671766 -1.936416 16.150909 -6.443110 -1.167991 5 C 0.020430 -1.325026 1.664912 -6.443110 12.253379 -0.072455 6 C 0.000041 -0.049045 -0.949033 -1.167991 -0.072455 7.870304 7 C -0.012777 -0.102959 1.166090 -1.294816 -0.788457 -1.229767 8 C -0.044565 0.030875 -0.352304 0.285302 -0.539885 0.693896 9 H 0.001601 0.003694 -0.079466 0.013301 -0.011714 0.031691 10 H 0.000033 0.001480 0.039956 -0.029036 -0.006753 -0.112216 11 O -0.000015 -0.005992 -0.052521 0.064274 0.267960 0.354835 12 C 0.000194 -0.024083 0.024849 -0.302626 0.082161 -0.070047 13 O 0.000030 -0.011119 0.028441 -0.964000 0.561926 0.128396 14 H 0.000002 0.001673 0.003753 0.073052 -0.023084 -0.004154 15 H -0.000001 -0.001041 -0.003102 -0.045486 0.019175 0.006725 16 H 0.001638 -0.002804 -0.070132 0.471036 -0.061757 0.008133 17 H -0.079352 0.334169 0.006950 -0.041716 0.025242 0.000916 7 8 9 10 11 12 1 O -0.012777 -0.044565 0.001601 0.000033 -0.000015 0.000194 2 C -0.102959 0.030875 0.003694 0.001480 -0.005992 -0.024083 3 C 1.166090 -0.352304 -0.079466 0.039956 -0.052521 0.024849 4 C -1.294816 0.285302 0.013301 -0.029036 0.064274 -0.302626 5 C -0.788457 -0.539885 -0.011714 -0.006753 0.267960 0.082161 6 C -1.229767 0.693896 0.031691 -0.112216 0.354835 -0.070047 7 C 9.987196 -1.103051 -0.079392 0.517128 -0.783204 -0.089736 8 C -1.103051 6.935504 0.456192 -0.068794 0.034347 0.042583 9 H -0.079392 0.456192 0.573139 -0.004988 -0.000424 0.000404 10 H 0.517128 -0.068794 -0.004988 0.559806 -0.001160 0.000646 11 O -0.783204 0.034347 -0.000424 -0.001160 8.447023 0.269609 12 C -0.089736 0.042583 0.000404 0.000646 0.269609 4.751766 13 O 0.131394 -0.000558 0.000233 0.000010 -0.018597 0.286308 14 H 0.010124 -0.001576 -0.000000 0.000014 -0.063795 0.392510 15 H -0.004751 0.001845 -0.000001 -0.000017 -0.043591 0.452724 16 H -0.026173 0.020482 -0.000320 0.000098 -0.000154 0.002019 17 H 0.005321 0.002539 0.001501 0.000041 -0.000024 0.000007 13 14 15 16 17 1 O 0.000030 0.000002 -0.000001 0.001638 -0.079352 2 C -0.011119 0.001673 -0.001041 -0.002804 0.334169 3 C 0.028441 0.003753 -0.003102 -0.070132 0.006950 4 C -0.964000 0.073052 -0.045486 0.471036 -0.041716 5 C 0.561926 -0.023084 0.019175 -0.061757 0.025242 6 C 0.128396 -0.004154 0.006725 0.008133 0.000916 7 C 0.131394 0.010124 -0.004751 -0.026173 0.005321 8 C -0.000558 -0.001576 0.001845 0.020482 0.002539 9 H 0.000233 -0.000000 -0.000001 -0.000320 0.001501 10 H 0.000010 0.000014 -0.000017 0.000098 0.000041 11 O -0.018597 -0.063795 -0.043591 -0.000154 -0.000024 12 C 0.286308 0.392510 0.452724 0.002019 0.000007 13 O 8.424641 -0.063487 -0.043336 0.000476 -0.000008 14 H -0.063487 0.616579 -0.064246 -0.000018 0.000001 15 H -0.043336 -0.064246 0.594010 0.000003 -0.000000 16 H 0.000476 -0.000018 0.000003 0.548061 0.001490 17 H -0.000008 0.000001 -0.000000 0.001490 0.636363 Mulliken charges: 1 1 O -0.293125 2 C 0.009874 3 C 0.540069 4 C -0.416556 5 C 0.377056 6 C 0.559768 7 C -0.302170 8 C -0.392832 9 H 0.094549 10 H 0.103751 11 O -0.468570 12 C 0.180713 13 O -0.460750 14 H 0.122652 15 H 0.131089 16 H 0.107923 17 H 0.106559 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.293125 2 C 0.116433 3 C 0.540069 4 C -0.308633 5 C 0.377056 6 C 0.559768 7 C -0.198419 8 C -0.298282 11 O -0.468570 12 C 0.434453 13 O -0.460750 Electronic spatial extent (au): = 1792.0284 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8003 Y= 0.4834 Z= 1.9354 Tot= 3.4382 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.9801 YY= -60.4150 ZZ= -64.6062 XY= -4.4663 XZ= -6.1860 YZ= -1.0581 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3130 YY= 3.2521 ZZ= -0.9391 XY= -4.4663 XZ= -6.1860 YZ= -1.0581 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 86.2961 YYY= 6.0122 ZZZ= -2.2858 XYY= -7.4362 XXY= -2.4263 XXZ= 23.6253 XZZ= 7.3734 YZZ= -3.9824 YYZ= -0.6787 XYZ= 4.0161 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1848.9014 YYYY= -424.9800 ZZZZ= -104.1519 XXXY= -93.2941 XXXZ= -81.0523 YYYX= 12.9992 YYYZ= -2.1197 ZZZX= 0.0344 ZZZY= -0.2284 XXYY= -374.9511 XXZZ= -302.8371 YYZZ= -100.0178 XXYZ= -7.7600 YYXZ= -0.6012 ZZXY= -1.4144 N-N= 5.719835047310D+02 E-N=-2.392750831527D+03 KE= 5.322582109043D+02 B after Tr= -0.000357 -0.001886 0.000069 Rot= 1.000000 0.000062 -0.000025 -0.000071 Ang= 0.01 deg. Final structure in terms of initial Z-matrix: O C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,7,B7,6,A6,5,D5,0 H,8,B8,7,A7,6,D6,0 H,7,B9,6,A8,5,D7,0 O,6,B10,5,A9,4,D8,0 C,11,B11,6,A10,5,D9,0 O,5,B12,6,A11,7,D10,0 H,12,B13,13,A12,5,D11,0 H,12,B14,13,A13,5,D12,0 H,4,B15,5,A14,6,D13,0 H,2,B16,1,A15,3,D14,0 Variables: B1=1.20440566 B2=1.50169772 B3=1.40591704 B4=1.37462908 B5=1.38816789 B6=1.37457988 B7=1.40265804 B8=1.08314741 B9=1.08182682 B10=1.37240161 B11=1.43328807 B12=1.37179589 B13=1.09533305 B14=1.08917917 B15=1.08244451 B16=1.11083708 A1=124.0208996 A2=119.15514103 A3=116.75914304 A4=122.11065394 A5=121.87688234 A6=116.90973766 A7=119.05676078 A8=121.5065278 A9=109.6589434 A10=105.60798582 A11=109.70780957 A12=109.33909664 A13=109.39311404 A14=121.36925059 A15=120.00331541 D1=-90.14583899 D2=-179.29555606 D3=0.02984435 D4=0.00412777 D5=0.22828714 D6=179.99058057 D7=-179.43323731 D8=-178.34041193 D9=-8.39067644 D10=178.28214153 D11=105.13075205 D12=-132.27519183 D13=179.189046 D14=-179.98207807 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FTS\RB3LYP\6-311+G(2d,p)\C8H6O3\ANZOVINO\22-Jun-2 026\0\\#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) FREQ\\C8H 6O3 piperonal\\0,1\O,0.0007151139,0.0031173295,-0.0003852148\C,0.00038 22012,0.0001692436,1.2040167876\C,1.2448058808,0.0000250048,2.04455573 03\C,1.812529526,-1.2278333582,2.4275131942\C,2.9421382066,-1.17054808 41,3.2087351407\C,3.5036158208,0.0349633639,3.6068496211\C,2.961018119 1,1.2440712078,3.2419992425\C,1.8048041494,1.2075405153,2.4487248043\H ,1.3480766741,2.1403275256,2.1412891067\H,3.4087433752,2.1801050808,3. 5481559891\O,4.6370557387,-0.20431292,4.3427483792\C,4.661601937,-1.62 02505421,4.5637298806\O,3.701783604,-2.2120013307,3.6779237761\H,4.377 1544395,-1.8314314788,5.6001886275\H,5.653502422,-2.0059622592,4.33205 94972\H,1.3922126934,-2.1745321057,2.1132181592\H,-0.9617506488,-0.002 9693509,1.7592190514\\Version=ES64L-G16RevC.01\State=1-A\HF=-534.25126 35\RMSD=3.539e-09\RMSF=4.751e-06\Dipole=0.3795183,-0.0990514,1.2945667 \Quadrupole=2.5374408,3.7024039,-6.2398446,-1.7211278,-2.0624298,-0.82 80198\PG=C01 [X(C8H6O3)]\\@ The archive entry for this job was punched. EXPERIENCE IS A WONDERFUL THING. IT ENABLES YOU TO RECOGNIZE A MISTAKE WHEN YOU MAKE IT AGAIN. - BACK OF A SUGAR PACKET Job cpu time: 0 days 0 hours 25 minutes 56.1 seconds. Elapsed time: 0 days 0 hours 26 minutes 0.8 seconds. File lengths (MBytes): RWF= 71 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Mon Jun 22 12:05:41 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/388471/Gau-1427611.chk" ---------------- C8H6O3 piperonal ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). O,0,0.0007151139,0.0031173295,-0.0003852148 C,0,0.0003822012,0.0001692436,1.2040167876 C,0,1.2448058808,0.0000250048,2.0445557303 C,0,1.812529526,-1.2278333582,2.4275131942 C,0,2.9421382066,-1.1705480841,3.2087351407 C,0,3.5036158208,0.0349633639,3.6068496211 C,0,2.9610181191,1.2440712078,3.2419992425 C,0,1.8048041494,1.2075405153,2.4487248043 H,0,1.3480766741,2.1403275256,2.1412891067 H,0,3.4087433752,2.1801050808,3.5481559891 O,0,4.6370557387,-0.20431292,4.3427483792 C,0,4.661601937,-1.6202505421,4.5637298806 O,0,3.701783604,-2.2120013307,3.6779237761 H,0,4.3771544395,-1.8314314788,5.6001886275 H,0,5.653502422,-2.0059622592,4.3320594972 H,0,1.3922126934,-2.1745321057,2.1132181592 H,0,-0.9617506488,-0.0029693509,1.7592190514 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2044 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.5017 calculate D2E/DX2 analytically ! ! R3 R(2,17) 1.1108 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.4059 calculate D2E/DX2 analytically ! ! R5 R(3,8) 1.3911 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.3746 calculate D2E/DX2 analytically ! ! R7 R(4,16) 1.0824 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.3882 calculate D2E/DX2 analytically ! ! R9 R(5,13) 1.3718 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.3746 calculate D2E/DX2 analytically ! ! R11 R(6,11) 1.3724 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.4027 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0818 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.0831 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.4333 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.4339 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0953 calculate D2E/DX2 analytically ! ! R18 R(12,15) 1.0892 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 124.0209 calculate D2E/DX2 analytically ! ! A2 A(1,2,17) 120.0033 calculate D2E/DX2 analytically ! ! A3 A(3,2,17) 115.9758 calculate D2E/DX2 analytically ! ! A4 A(2,3,4) 119.1551 calculate D2E/DX2 analytically ! ! A5 A(2,3,8) 119.7452 calculate D2E/DX2 analytically ! ! A6 A(4,3,8) 121.0919 calculate D2E/DX2 analytically ! ! A7 A(3,4,5) 116.7591 calculate D2E/DX2 analytically ! ! A8 A(3,4,16) 121.8661 calculate D2E/DX2 analytically ! ! A9 A(5,4,16) 121.3693 calculate D2E/DX2 analytically ! ! A10 A(4,5,6) 122.1107 calculate D2E/DX2 analytically ! ! A11 A(4,5,13) 128.1553 calculate D2E/DX2 analytically ! ! A12 A(6,5,13) 109.7078 calculate D2E/DX2 analytically ! ! A13 A(5,6,7) 121.8769 calculate D2E/DX2 analytically ! ! A14 A(5,6,11) 109.6589 calculate D2E/DX2 analytically ! ! A15 A(7,6,11) 128.4398 calculate D2E/DX2 analytically ! ! A16 A(6,7,8) 116.9097 calculate D2E/DX2 analytically ! ! A17 A(6,7,10) 121.5065 calculate D2E/DX2 analytically ! ! A18 A(8,7,10) 121.5828 calculate D2E/DX2 analytically ! ! A19 A(3,8,7) 121.2495 calculate D2E/DX2 analytically ! ! A20 A(3,8,9) 119.6919 calculate D2E/DX2 analytically ! ! A21 A(7,8,9) 119.0568 calculate D2E/DX2 analytically ! ! A22 A(6,11,12) 105.608 calculate D2E/DX2 analytically ! ! A23 A(11,12,13) 107.5166 calculate D2E/DX2 analytically ! ! A24 A(11,12,14) 109.3848 calculate D2E/DX2 analytically ! ! A25 A(11,12,15) 109.4295 calculate D2E/DX2 analytically ! ! A26 A(13,12,14) 109.3391 calculate D2E/DX2 analytically ! ! A27 A(13,12,15) 109.3931 calculate D2E/DX2 analytically ! ! A28 A(14,12,15) 111.6841 calculate D2E/DX2 analytically ! ! A29 A(5,13,12) 105.5843 calculate D2E/DX2 analytically ! ! D1 D(1,2,3,4) -90.1458 calculate D2E/DX2 analytically ! ! D2 D(1,2,3,8) 90.8536 calculate D2E/DX2 analytically ! ! D3 D(17,2,3,4) 89.8369 calculate D2E/DX2 analytically ! ! D4 D(17,2,3,8) -89.1637 calculate D2E/DX2 analytically ! ! D5 D(2,3,4,5) -179.2956 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,16) 1.5497 calculate D2E/DX2 analytically ! ! D7 D(8,3,4,5) -0.3089 calculate D2E/DX2 analytically ! ! D8 D(8,3,4,16) -179.4636 calculate D2E/DX2 analytically ! ! D9 D(2,3,8,7) 179.5436 calculate D2E/DX2 analytically ! ! D10 D(2,3,8,9) -0.9568 calculate D2E/DX2 analytically ! ! D11 D(4,3,8,7) 0.5628 calculate D2E/DX2 analytically ! ! D12 D(4,3,8,9) -179.9376 calculate D2E/DX2 analytically ! ! D13 D(3,4,5,6) 0.0298 calculate D2E/DX2 analytically ! ! D14 D(3,4,5,13) -177.9084 calculate D2E/DX2 analytically ! ! D15 D(16,4,5,6) 179.189 calculate D2E/DX2 analytically ! ! D16 D(16,4,5,13) 1.2508 calculate D2E/DX2 analytically ! ! D17 D(4,5,6,7) 0.0041 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,11) -178.3404 calculate D2E/DX2 analytically ! ! D19 D(13,5,6,7) 178.2821 calculate D2E/DX2 analytically ! ! D20 D(13,5,6,11) -0.0624 calculate D2E/DX2 analytically ! ! D21 D(4,5,13,12) -173.3722 calculate D2E/DX2 analytically ! ! D22 D(6,5,13,12) 8.4827 calculate D2E/DX2 analytically ! ! D23 D(5,6,7,8) 0.2283 calculate D2E/DX2 analytically ! ! D24 D(5,6,7,10) -179.4332 calculate D2E/DX2 analytically ! ! D25 D(11,6,7,8) 178.2378 calculate D2E/DX2 analytically ! ! D26 D(11,6,7,10) -1.4237 calculate D2E/DX2 analytically ! ! D27 D(5,6,11,12) -8.3907 calculate D2E/DX2 analytically ! ! D28 D(7,6,11,12) 173.4042 calculate D2E/DX2 analytically ! ! D29 D(6,7,8,3) -0.5067 calculate D2E/DX2 analytically ! ! D30 D(6,7,8,9) 179.9906 calculate D2E/DX2 analytically ! ! D31 D(10,7,8,3) 179.1546 calculate D2E/DX2 analytically ! ! D32 D(10,7,8,9) -0.3482 calculate D2E/DX2 analytically ! ! D33 D(6,11,12,13) 13.4957 calculate D2E/DX2 analytically ! ! D34 D(6,11,12,14) -105.1363 calculate D2E/DX2 analytically ! ! D35 D(6,11,12,15) 132.2169 calculate D2E/DX2 analytically ! ! D36 D(11,12,13,5) -13.5306 calculate D2E/DX2 analytically ! ! D37 D(14,12,13,5) 105.1308 calculate D2E/DX2 analytically ! ! D38 D(15,12,13,5) -132.2752 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000715 0.003117 -0.000385 2 6 0 0.000382 0.000169 1.204017 3 6 0 1.244806 0.000025 2.044556 4 6 0 1.812530 -1.227833 2.427513 5 6 0 2.942138 -1.170548 3.208735 6 6 0 3.503616 0.034963 3.606850 7 6 0 2.961018 1.244071 3.241999 8 6 0 1.804804 1.207541 2.448725 9 1 0 1.348077 2.140328 2.141289 10 1 0 3.408743 2.180105 3.548156 11 8 0 4.637056 -0.204313 4.342748 12 6 0 4.661602 -1.620251 4.563730 13 8 0 3.701784 -2.212001 3.677924 14 1 0 4.377154 -1.831431 5.600189 15 1 0 5.653502 -2.005962 4.332059 16 1 0 1.392213 -2.174532 2.113218 17 1 0 -0.961751 -0.002969 1.759219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.204406 0.000000 3 C 2.393649 1.501698 0.000000 4 C 3.269954 2.507750 1.405917 0.000000 5 C 4.508649 3.747453 2.367803 1.374629 0.000000 6 C 5.028267 4.248230 2.746672 2.417698 1.388168 7 C 4.562501 3.803423 2.434524 2.844772 2.414922 8 C 3.271622 2.502595 1.391059 2.435478 2.743438 9 H 3.312072 2.697228 2.144975 3.412059 3.826535 10 H 5.380156 4.675899 3.419969 3.926549 3.399971 11 O 6.356217 5.602873 4.102536 3.562817 2.256622 12 C 6.722376 5.969958 4.543790 3.582545 2.234905 13 O 5.668740 4.971347 3.687505 2.470100 1.371796 14 H 7.340655 6.468170 5.080193 4.124015 2.866198 15 H 7.400033 6.765130 5.356609 4.357276 3.051437 16 H 3.338524 2.737365 2.180629 1.082445 2.147187 17 H 2.005638 1.110837 2.224931 3.105405 4.324891 6 7 8 9 10 6 C 0.000000 7 C 1.374580 0.000000 8 C 2.366886 1.402658 0.000000 9 H 3.350638 2.148585 1.083147 0.000000 10 H 2.148041 1.081827 2.174224 2.495437 0.000000 11 O 1.372402 2.473574 3.688130 4.600124 2.797423 12 C 2.235237 3.583754 4.542130 5.566832 4.128407 13 O 2.256806 3.561348 4.099113 5.181115 4.403784 14 H 2.867037 4.126162 5.077801 6.075703 4.608805 15 H 3.051773 4.358947 5.355934 6.366151 4.814209 16 H 3.401592 3.927104 3.423626 4.315177 5.008823 17 H 4.832668 4.375141 3.097512 3.174114 5.202627 11 12 13 14 15 11 O 0.000000 12 C 1.433288 0.000000 13 O 2.312475 1.433901 0.000000 14 H 2.072732 1.095333 2.072694 0.000000 15 H 2.068627 1.089179 2.068708 1.807672 0.000000 16 H 4.402451 4.123244 2.789951 4.602886 4.807313 17 H 6.169424 6.488680 5.505434 6.826436 7.375165 16 17 16 H 0.000000 17 H 3.222133 0.000000 Stoichiometry C8H6O3 Framework group C1[X(C8H6O3)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -3.709571 -0.528135 -0.599397 2 6 0 -2.972438 -0.324103 0.330979 3 6 0 -1.519819 0.029676 0.190151 4 6 0 -0.563891 -1.000753 0.158186 5 6 0 0.752131 -0.620752 0.042905 6 6 0 1.130865 0.712290 -0.038151 7 6 0 0.209444 1.731860 -0.007653 8 6 0 -1.138976 1.365454 0.114657 9 1 0 -1.894460 2.141138 0.142337 10 1 0 0.510571 2.768387 -0.080343 11 8 0 2.492954 0.797294 -0.182972 12 6 0 2.985143 -0.534964 0.009780 13 8 0 1.860972 -1.423124 -0.049257 14 1 0 3.455074 -0.609736 0.996354 15 1 0 3.683682 -0.782177 -0.788493 16 1 0 -0.846777 -2.044416 0.207477 17 1 0 -3.357675 -0.393719 1.370549 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1082761 0.7103520 0.5946793 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 355 symmetry adapted cartesian basis functions of A symmetry. There are 333 symmetry adapted basis functions of A symmetry. 333 basis functions, 510 primitive gaussians, 355 cartesian basis functions 39 alpha electrons 39 beta electrons nuclear repulsion energy 571.9835047310 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+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= 333 RedAO= T EigKep= 1.13D-06 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 Initial guess from the checkpoint file: "/scratch/webmo-1704971/388471/Gau-1427611.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. 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) = -534.251263544 A.U. after 1 cycles NFock= 1 Conv=0.68D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 333 NBasis= 333 NAE= 39 NBE= 39 NFC= 0 NFV= 0 NROrb= 333 NOA= 39 NOB= 39 NVA= 294 NVB= 294 **** Warning!!: The largest alpha MO coefficient is 0.21295835D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 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=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 2.12D-14 1.85D-09 XBig12= 1.51D+02 7.34D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.12D-14 1.85D-09 XBig12= 4.52D+01 1.33D+00. 51 vectors produced by pass 2 Test12= 2.12D-14 1.85D-09 XBig12= 6.25D-01 8.39D-02. 51 vectors produced by pass 3 Test12= 2.12D-14 1.85D-09 XBig12= 2.25D-03 7.38D-03. 51 vectors produced by pass 4 Test12= 2.12D-14 1.85D-09 XBig12= 8.07D-06 4.07D-04. 50 vectors produced by pass 5 Test12= 2.12D-14 1.85D-09 XBig12= 1.73D-08 1.67D-05. 21 vectors produced by pass 6 Test12= 2.12D-14 1.85D-09 XBig12= 3.15D-11 6.73D-07. 3 vectors produced by pass 7 Test12= 2.12D-14 1.85D-09 XBig12= 6.04D-14 3.45D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 329 with 54 vectors. Isotropic polarizability for W= 0.000000 100.86 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) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -19.18430 -19.13947 -10.30518 -10.27576 Alpha occ. eigenvalues -- -10.25094 -10.24952 -10.19975 -10.19845 -10.19548 Alpha occ. eigenvalues -- -10.19362 -1.14594 -1.06844 -1.05463 -0.88481 Alpha occ. eigenvalues -- -0.79119 -0.77680 -0.70637 -0.66052 -0.64520 Alpha occ. eigenvalues -- -0.60329 -0.54313 -0.54062 -0.53759 -0.51888 Alpha occ. eigenvalues -- -0.47352 -0.46675 -0.46119 -0.44576 -0.41560 Alpha occ. eigenvalues -- -0.41310 -0.40484 -0.39723 -0.38507 -0.37370 Alpha occ. eigenvalues -- -0.33587 -0.27322 -0.26955 -0.23002 Alpha virt. eigenvalues -- -0.05278 -0.02937 -0.01804 0.00144 0.01138 Alpha virt. eigenvalues -- 0.01788 0.02761 0.03074 0.03310 0.03792 Alpha virt. eigenvalues -- 0.05016 0.05894 0.07005 0.07976 0.08388 Alpha virt. eigenvalues -- 0.09125 0.10059 0.10766 0.11386 0.11799 Alpha virt. eigenvalues -- 0.12610 0.13415 0.13771 0.13860 0.14249 Alpha virt. eigenvalues -- 0.14953 0.15785 0.16132 0.16670 0.17234 Alpha virt. eigenvalues -- 0.18041 0.18611 0.19258 0.19792 0.20347 Alpha virt. eigenvalues -- 0.21040 0.21637 0.21916 0.22822 0.23050 Alpha virt. eigenvalues -- 0.23810 0.24051 0.24522 0.25112 0.26397 Alpha virt. eigenvalues -- 0.27263 0.27749 0.28141 0.28805 0.28994 Alpha virt. eigenvalues -- 0.30431 0.30524 0.31277 0.31671 0.32368 Alpha virt. eigenvalues -- 0.32998 0.34282 0.35380 0.35896 0.37555 Alpha virt. eigenvalues -- 0.39956 0.40737 0.42604 0.43418 0.44138 Alpha virt. eigenvalues -- 0.45912 0.47339 0.48135 0.49002 0.50422 Alpha virt. eigenvalues -- 0.51836 0.52774 0.54410 0.54907 0.55964 Alpha virt. eigenvalues -- 0.57397 0.58114 0.59434 0.60285 0.60859 Alpha virt. eigenvalues -- 0.61459 0.61625 0.63691 0.64897 0.65439 Alpha virt. eigenvalues -- 0.66566 0.67276 0.67950 0.68691 0.69721 Alpha virt. eigenvalues -- 0.70336 0.72386 0.74089 0.74572 0.76802 Alpha virt. eigenvalues -- 0.77919 0.78144 0.78994 0.80295 0.82553 Alpha virt. eigenvalues -- 0.83632 0.84725 0.85564 0.87063 0.87577 Alpha virt. eigenvalues -- 0.89410 0.90632 0.91681 0.93757 0.94159 Alpha virt. eigenvalues -- 0.96912 0.98048 1.01052 1.04055 1.05409 Alpha virt. eigenvalues -- 1.07283 1.08632 1.09448 1.11321 1.11859 Alpha virt. eigenvalues -- 1.13117 1.14526 1.15394 1.17867 1.18155 Alpha virt. eigenvalues -- 1.19197 1.19781 1.20044 1.22172 1.23427 Alpha virt. eigenvalues -- 1.24740 1.27616 1.30893 1.31166 1.32042 Alpha virt. eigenvalues -- 1.33188 1.34311 1.35582 1.40311 1.40880 Alpha virt. eigenvalues -- 1.44121 1.46321 1.47731 1.48054 1.53539 Alpha virt. eigenvalues -- 1.54517 1.54944 1.56466 1.59783 1.61176 Alpha virt. eigenvalues -- 1.64826 1.69547 1.70022 1.71708 1.72595 Alpha virt. eigenvalues -- 1.74406 1.74678 1.76785 1.80288 1.83333 Alpha virt. eigenvalues -- 1.83897 1.89876 1.91971 1.95651 1.97922 Alpha virt. eigenvalues -- 2.00538 2.01853 2.04926 2.08650 2.12136 Alpha virt. eigenvalues -- 2.18596 2.19097 2.20226 2.23398 2.23744 Alpha virt. eigenvalues -- 2.33025 2.35427 2.37445 2.41305 2.45811 Alpha virt. eigenvalues -- 2.49597 2.50324 2.50968 2.52921 2.59255 Alpha virt. eigenvalues -- 2.61026 2.62564 2.65101 2.66658 2.70237 Alpha virt. eigenvalues -- 2.73231 2.75024 2.76270 2.84052 2.85643 Alpha virt. eigenvalues -- 2.89367 2.90182 2.92010 2.93953 2.96070 Alpha virt. eigenvalues -- 3.02853 3.04334 3.09511 3.10225 3.11881 Alpha virt. eigenvalues -- 3.15823 3.16050 3.21866 3.24256 3.26107 Alpha virt. eigenvalues -- 3.27544 3.29159 3.30323 3.30644 3.31884 Alpha virt. eigenvalues -- 3.34148 3.34583 3.35352 3.38727 3.39692 Alpha virt. eigenvalues -- 3.41385 3.43315 3.44528 3.45824 3.48476 Alpha virt. eigenvalues -- 3.49722 3.55939 3.57128 3.58774 3.59885 Alpha virt. eigenvalues -- 3.62832 3.63481 3.65075 3.65998 3.67324 Alpha virt. eigenvalues -- 3.69753 3.73027 3.76196 3.77589 3.78597 Alpha virt. eigenvalues -- 3.82915 3.87150 3.87824 3.93334 3.94359 Alpha virt. eigenvalues -- 3.98328 3.99508 4.02958 4.05476 4.08006 Alpha virt. eigenvalues -- 4.11863 4.15548 4.16509 4.40166 4.47844 Alpha virt. eigenvalues -- 4.64595 4.75076 4.78660 5.01299 5.04384 Alpha virt. eigenvalues -- 5.05289 5.15593 5.27284 5.40414 5.55903 Alpha virt. eigenvalues -- 5.68438 5.93361 5.98351 6.80164 6.82480 Alpha virt. eigenvalues -- 6.94073 6.95949 6.99267 7.01708 7.06322 Alpha virt. eigenvalues -- 7.08818 7.10916 7.17202 7.20290 7.30257 Alpha virt. eigenvalues -- 7.33668 7.43574 7.51870 23.64366 23.92874 Alpha virt. eigenvalues -- 23.96629 24.04158 24.09794 24.11826 24.19612 Alpha virt. eigenvalues -- 24.27527 49.94950 50.00990 50.04810 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 7.948912 0.454749 0.090090 -0.087885 0.020430 0.000041 2 C 0.454749 5.966851 -0.953062 1.671766 -1.325026 -0.049045 3 C 0.090090 -0.953062 6.830925 -1.936416 1.664912 -0.949033 4 C -0.087885 1.671766 -1.936416 16.150907 -6.443108 -1.167991 5 C 0.020430 -1.325026 1.664912 -6.443108 12.253377 -0.072455 6 C 0.000041 -0.049045 -0.949033 -1.167991 -0.072455 7.870304 7 C -0.012777 -0.102959 1.166090 -1.294816 -0.788457 -1.229767 8 C -0.044565 0.030875 -0.352304 0.285301 -0.539885 0.693896 9 H 0.001601 0.003694 -0.079466 0.013301 -0.011714 0.031691 10 H 0.000033 0.001480 0.039956 -0.029036 -0.006753 -0.112216 11 O -0.000015 -0.005992 -0.052521 0.064274 0.267960 0.354835 12 C 0.000194 -0.024083 0.024849 -0.302626 0.082161 -0.070047 13 O 0.000030 -0.011119 0.028441 -0.964000 0.561926 0.128396 14 H 0.000002 0.001673 0.003753 0.073052 -0.023084 -0.004154 15 H -0.000001 -0.001041 -0.003102 -0.045486 0.019175 0.006725 16 H 0.001638 -0.002804 -0.070132 0.471036 -0.061757 0.008133 17 H -0.079352 0.334169 0.006950 -0.041716 0.025242 0.000916 7 8 9 10 11 12 1 O -0.012777 -0.044565 0.001601 0.000033 -0.000015 0.000194 2 C -0.102959 0.030875 0.003694 0.001480 -0.005992 -0.024083 3 C 1.166090 -0.352304 -0.079466 0.039956 -0.052521 0.024849 4 C -1.294816 0.285301 0.013301 -0.029036 0.064274 -0.302626 5 C -0.788457 -0.539885 -0.011714 -0.006753 0.267960 0.082161 6 C -1.229767 0.693896 0.031691 -0.112216 0.354835 -0.070047 7 C 9.987196 -1.103051 -0.079392 0.517128 -0.783204 -0.089736 8 C -1.103051 6.935504 0.456192 -0.068794 0.034347 0.042583 9 H -0.079392 0.456192 0.573139 -0.004988 -0.000424 0.000404 10 H 0.517128 -0.068794 -0.004988 0.559806 -0.001160 0.000646 11 O -0.783204 0.034347 -0.000424 -0.001160 8.447023 0.269609 12 C -0.089736 0.042583 0.000404 0.000646 0.269609 4.751766 13 O 0.131394 -0.000558 0.000233 0.000010 -0.018597 0.286308 14 H 0.010124 -0.001576 -0.000000 0.000014 -0.063795 0.392510 15 H -0.004751 0.001845 -0.000001 -0.000017 -0.043591 0.452724 16 H -0.026173 0.020482 -0.000320 0.000098 -0.000154 0.002019 17 H 0.005321 0.002540 0.001501 0.000041 -0.000024 0.000007 13 14 15 16 17 1 O 0.000030 0.000002 -0.000001 0.001638 -0.079352 2 C -0.011119 0.001673 -0.001041 -0.002804 0.334169 3 C 0.028441 0.003753 -0.003102 -0.070132 0.006950 4 C -0.964000 0.073052 -0.045486 0.471036 -0.041716 5 C 0.561926 -0.023084 0.019175 -0.061757 0.025242 6 C 0.128396 -0.004154 0.006725 0.008133 0.000916 7 C 0.131394 0.010124 -0.004751 -0.026173 0.005321 8 C -0.000558 -0.001576 0.001845 0.020482 0.002540 9 H 0.000233 -0.000000 -0.000001 -0.000320 0.001501 10 H 0.000010 0.000014 -0.000017 0.000098 0.000041 11 O -0.018597 -0.063795 -0.043591 -0.000154 -0.000024 12 C 0.286308 0.392510 0.452724 0.002019 0.000007 13 O 8.424641 -0.063487 -0.043336 0.000476 -0.000008 14 H -0.063487 0.616579 -0.064245 -0.000018 0.000001 15 H -0.043336 -0.064245 0.594010 0.000003 -0.000000 16 H 0.000476 -0.000018 0.000003 0.548061 0.001490 17 H -0.000008 0.000001 -0.000000 0.001490 0.636363 Mulliken charges: 1 1 O -0.293125 2 C 0.009874 3 C 0.540069 4 C -0.416556 5 C 0.377056 6 C 0.559768 7 C -0.302170 8 C -0.392832 9 H 0.094549 10 H 0.103751 11 O -0.468570 12 C 0.180713 13 O -0.460750 14 H 0.122652 15 H 0.131089 16 H 0.107923 17 H 0.106559 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.293125 2 C 0.116433 3 C 0.540069 4 C -0.308633 5 C 0.377056 6 C 0.559768 7 C -0.198419 8 C -0.298282 11 O -0.468570 12 C 0.434453 13 O -0.460750 APT charges: 1 1 O -0.667935 2 C 0.856488 3 C -0.162887 4 C -0.053157 5 C 0.427736 6 C 0.434697 7 C -0.038634 8 C -0.075113 9 H 0.048710 10 H 0.061358 11 O -0.790496 12 C 0.849348 13 O -0.784323 14 H -0.058598 15 H -0.025264 16 H 0.070825 17 H -0.092754 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.667935 2 C 0.763734 3 C -0.162887 4 C 0.017668 5 C 0.427736 6 C 0.434697 7 C 0.022724 8 C -0.026403 11 O -0.790496 12 C 0.765485 13 O -0.784323 Electronic spatial extent (au): = 1792.0284 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8003 Y= 0.4834 Z= 1.9354 Tot= 3.4382 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.9801 YY= -60.4150 ZZ= -64.6062 XY= -4.4663 XZ= -6.1860 YZ= -1.0581 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3130 YY= 3.2521 ZZ= -0.9391 XY= -4.4663 XZ= -6.1860 YZ= -1.0581 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 86.2961 YYY= 6.0122 ZZZ= -2.2859 XYY= -7.4362 XXY= -2.4263 XXZ= 23.6253 XZZ= 7.3734 YZZ= -3.9824 YYZ= -0.6787 XYZ= 4.0161 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1848.9014 YYYY= -424.9801 ZZZZ= -104.1519 XXXY= -93.2941 XXXZ= -81.0523 YYYX= 12.9992 YYYZ= -2.1197 ZZZX= 0.0344 ZZZY= -0.2284 XXYY= -374.9511 XXZZ= -302.8371 YYZZ= -100.0178 XXYZ= -7.7600 YYXZ= -0.6012 ZZXY= -1.4145 N-N= 5.719835047310D+02 E-N=-2.392750831906D+03 KE= 5.322582109634D+02 Exact polarizability: 138.528 -2.122 97.443 -1.066 -0.679 66.618 Approx polarizability: 199.009 -2.326 167.636 -0.113 -0.911 105.866 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -184.0756 -3.7850 -1.4819 -0.0016 0.0004 0.0007 Low frequencies --- 2.0297 82.7823 115.2730 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 26.8815020 11.8106393 30.2258793 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 -- -184.0756 82.7821 115.2729 Red. masses -- 2.8100 2.6111 5.8857 Frc consts -- 0.0561 0.0105 0.0461 IR Inten -- 9.9813 4.4747 8.1577 Atom AN X Y Z X Y Z X Y Z 1 8 -0.07 0.26 -0.00 -0.06 0.01 0.11 -0.20 -0.05 0.23 2 6 0.04 -0.19 0.01 0.02 -0.00 0.05 0.02 0.01 0.04 3 6 0.00 -0.04 -0.00 0.01 -0.01 -0.05 -0.00 0.00 -0.22 4 6 0.03 -0.02 0.08 0.01 -0.01 -0.10 0.00 0.01 -0.20 5 6 0.02 -0.00 0.03 0.01 -0.01 -0.09 0.01 0.01 -0.08 6 6 -0.00 0.00 -0.00 0.01 -0.00 -0.04 0.03 0.01 0.04 7 6 -0.03 -0.02 -0.04 0.01 -0.00 -0.02 0.02 0.00 -0.07 8 6 -0.03 -0.04 -0.08 0.01 -0.01 -0.02 0.00 0.00 -0.19 9 1 -0.05 -0.06 -0.15 0.01 -0.01 0.02 0.01 0.01 -0.22 10 1 -0.05 -0.01 -0.06 0.01 0.00 0.01 0.03 0.01 0.00 11 8 -0.01 0.01 -0.01 0.01 -0.01 -0.03 0.05 0.04 0.33 12 6 0.01 0.02 0.00 -0.02 0.02 0.26 0.06 -0.03 -0.09 13 8 0.02 0.01 0.02 0.02 0.01 -0.13 0.02 0.00 0.07 14 1 0.02 0.04 -0.00 -0.43 0.11 0.47 0.37 -0.25 -0.27 15 1 0.01 0.02 -0.00 0.30 -0.02 0.57 -0.19 0.11 -0.37 16 1 0.06 -0.03 0.14 0.00 -0.01 -0.13 0.00 0.01 -0.21 17 1 0.21 -0.87 0.02 0.10 -0.00 0.08 0.24 0.08 0.13 4 5 6 A A A Frequencies -- 200.6081 227.9318 281.3053 Red. masses -- 4.7618 4.5807 8.7988 Frc consts -- 0.1129 0.1402 0.4102 IR Inten -- 0.4473 1.0100 1.1721 Atom AN X Y Z X Y Z X Y Z 1 8 -0.12 0.17 0.01 -0.06 -0.09 0.03 -0.28 -0.09 0.03 2 6 -0.07 0.17 -0.03 0.05 -0.15 -0.04 -0.07 0.04 -0.15 3 6 0.01 -0.16 -0.05 -0.01 0.10 -0.12 -0.02 -0.01 -0.23 4 6 0.04 -0.14 -0.13 -0.04 0.09 -0.19 0.04 0.02 0.18 5 6 0.05 -0.07 -0.01 -0.02 0.05 -0.02 0.07 0.02 0.34 6 6 -0.02 -0.05 -0.05 0.03 0.03 -0.05 0.09 0.02 0.35 7 6 -0.05 -0.09 0.05 0.06 0.06 0.14 0.07 0.00 0.25 8 6 -0.01 -0.14 0.10 0.04 0.11 0.13 0.03 -0.01 -0.18 9 1 -0.04 -0.17 0.23 0.08 0.14 0.29 0.03 0.00 -0.43 10 1 -0.08 -0.07 0.10 0.10 0.06 0.27 0.05 0.01 0.20 11 8 -0.04 0.05 -0.12 0.03 -0.06 -0.19 0.04 -0.02 -0.23 12 6 0.08 0.12 0.00 -0.01 -0.04 0.01 0.04 0.01 -0.07 13 8 0.14 0.01 0.19 -0.06 -0.01 0.25 0.04 0.02 -0.17 14 1 0.16 0.27 -0.03 0.05 0.10 -0.01 -0.11 0.08 0.01 15 1 0.04 0.09 -0.02 -0.08 -0.20 0.01 0.14 -0.04 0.05 16 1 0.07 -0.15 -0.18 -0.07 0.09 -0.27 0.06 0.01 0.12 17 1 -0.15 0.64 -0.02 0.25 -0.57 0.00 0.09 0.23 -0.08 7 8 9 A A A Frequencies -- 378.7585 416.5450 440.9313 Red. masses -- 6.9485 3.3257 4.3690 Frc consts -- 0.5873 0.3400 0.5005 IR Inten -- 0.9164 5.1937 3.2293 Atom AN X Y Z X Y Z X Y Z 1 8 0.28 0.07 0.08 0.02 -0.02 0.02 -0.09 -0.04 -0.03 2 6 0.27 0.06 0.08 0.06 0.04 -0.03 -0.09 -0.03 -0.02 3 6 0.12 0.03 -0.12 0.03 0.06 -0.10 -0.06 0.17 0.08 4 6 -0.05 -0.10 -0.20 -0.02 -0.01 0.17 -0.10 0.07 -0.03 5 6 -0.05 -0.11 0.17 -0.03 -0.10 -0.18 0.03 -0.17 0.07 6 6 -0.15 -0.07 0.26 -0.08 -0.08 -0.15 -0.04 -0.16 0.04 7 6 -0.04 0.01 0.02 0.04 -0.01 0.20 0.07 -0.09 -0.13 8 6 -0.02 0.04 -0.14 0.01 0.06 -0.10 0.04 0.16 0.09 9 1 -0.09 -0.03 -0.21 0.02 0.06 -0.12 0.15 0.27 0.11 10 1 0.07 -0.04 -0.16 0.18 -0.02 0.60 0.28 -0.16 -0.34 11 8 -0.22 -0.00 -0.07 -0.09 0.02 0.02 -0.08 0.02 0.03 12 6 -0.11 0.08 -0.03 -0.00 0.07 0.01 0.10 0.13 -0.01 13 8 -0.03 -0.03 0.01 0.05 -0.04 0.02 0.19 -0.06 -0.05 14 1 -0.10 0.13 -0.03 0.01 0.09 -0.00 0.10 0.16 -0.00 15 1 -0.09 0.12 -0.03 0.01 0.13 -0.00 0.14 0.24 -0.01 16 1 -0.21 -0.06 -0.45 -0.10 0.03 0.58 -0.33 0.12 -0.19 17 1 0.34 0.03 0.10 0.14 0.02 -0.00 -0.06 -0.33 -0.03 10 11 12 A A A Frequencies -- 536.7392 600.5061 681.4683 Red. masses -- 5.1159 5.9850 5.2270 Frc consts -- 0.8684 1.2716 1.4302 IR Inten -- 14.3492 1.1686 18.3494 Atom AN X Y Z X Y Z X Y Z 1 8 -0.11 -0.02 0.03 -0.04 -0.02 -0.03 -0.15 -0.03 -0.01 2 6 0.16 0.01 -0.18 -0.11 -0.03 0.04 0.03 -0.01 -0.13 3 6 0.14 -0.03 -0.17 0.02 -0.06 0.16 0.18 0.01 0.24 4 6 0.05 -0.10 0.14 -0.11 -0.17 -0.04 0.18 -0.03 -0.00 5 6 -0.03 -0.00 0.15 -0.15 0.01 -0.08 0.08 -0.02 -0.22 6 6 -0.06 0.01 -0.12 0.06 -0.02 0.05 -0.09 0.08 0.14 7 6 0.06 0.08 -0.17 0.30 0.03 0.02 -0.02 0.22 0.01 8 6 0.14 -0.00 0.25 0.34 -0.12 -0.11 -0.00 0.09 0.01 9 1 0.10 -0.06 0.60 0.38 -0.07 -0.34 -0.19 -0.07 -0.56 10 1 0.09 0.06 -0.23 0.33 0.01 -0.03 -0.01 0.19 -0.40 11 8 -0.10 0.03 0.08 -0.04 0.09 -0.01 -0.14 -0.09 -0.02 12 6 -0.11 0.01 -0.00 -0.11 0.14 -0.01 -0.03 -0.05 0.01 13 8 -0.08 0.02 -0.05 -0.12 0.13 0.04 0.05 -0.11 0.05 14 1 -0.10 -0.01 -0.01 -0.10 0.12 -0.02 -0.00 -0.01 -0.00 15 1 -0.11 0.04 -0.02 -0.14 0.08 -0.02 -0.01 0.06 -0.01 16 1 0.05 -0.10 0.16 -0.04 -0.19 -0.12 0.18 -0.04 -0.16 17 1 0.36 0.06 -0.10 -0.18 -0.21 -0.00 0.00 0.11 -0.13 13 14 15 A A A Frequencies -- 731.7990 742.0279 782.3902 Red. masses -- 6.9276 4.6151 2.4533 Frc consts -- 2.1858 1.4972 0.8848 IR Inten -- 5.0687 0.1870 44.6328 Atom AN X Y Z X Y Z X Y Z 1 8 -0.02 0.00 0.01 0.03 0.00 0.01 0.04 0.01 -0.03 2 6 0.07 0.01 -0.05 0.05 0.02 -0.02 -0.13 -0.03 0.11 3 6 0.00 0.02 -0.02 -0.04 -0.00 -0.14 -0.04 -0.03 -0.10 4 6 0.10 0.18 0.03 -0.11 -0.05 0.09 0.06 0.02 -0.02 5 6 0.08 -0.02 -0.15 -0.10 0.00 -0.29 0.05 0.00 -0.03 6 6 0.13 -0.04 0.14 0.02 -0.01 0.30 -0.00 0.06 0.11 7 6 -0.01 -0.27 -0.01 -0.03 -0.05 -0.09 0.04 0.12 -0.10 8 6 -0.01 -0.04 0.08 -0.02 -0.01 0.13 0.06 -0.01 -0.05 9 1 0.08 0.06 -0.17 -0.00 0.00 0.10 0.10 0.01 0.67 10 1 -0.01 -0.30 -0.37 -0.09 -0.06 -0.48 0.06 0.15 0.34 11 8 0.07 0.33 -0.03 0.06 -0.11 -0.05 -0.07 0.00 -0.01 12 6 -0.19 0.07 -0.03 0.10 0.03 0.01 -0.03 -0.00 -0.01 13 8 -0.16 -0.27 0.06 0.01 0.16 0.03 0.04 -0.12 0.01 14 1 -0.37 0.10 0.03 0.15 -0.04 -0.01 -0.05 0.05 -0.00 15 1 -0.17 0.04 0.03 0.07 -0.04 -0.01 0.00 0.09 -0.00 16 1 0.15 0.17 0.14 -0.13 -0.02 0.61 0.19 0.00 0.41 17 1 0.11 0.11 -0.03 0.14 -0.03 0.01 -0.24 -0.04 0.07 16 17 18 A A A Frequencies -- 821.2431 837.8150 882.0720 Red. masses -- 6.0386 1.7949 1.7637 Frc consts -- 2.3995 0.7423 0.8085 IR Inten -- 10.9250 9.0160 17.5613 Atom AN X Y Z X Y Z X Y Z 1 8 0.02 -0.01 0.00 -0.04 -0.01 0.01 -0.04 -0.01 0.00 2 6 -0.00 0.03 0.01 0.06 0.02 -0.07 0.03 -0.00 -0.05 3 6 -0.01 -0.01 -0.04 0.05 0.02 0.11 0.06 0.01 0.11 4 6 -0.22 -0.27 0.03 -0.02 -0.04 0.06 -0.01 -0.04 -0.18 5 6 -0.09 -0.13 0.02 -0.02 -0.02 -0.04 0.00 -0.02 0.07 6 6 0.00 0.11 -0.02 0.01 -0.01 0.08 -0.00 -0.02 0.01 7 6 -0.04 0.27 0.03 -0.03 -0.04 -0.10 -0.01 -0.03 -0.01 8 6 -0.04 0.07 0.04 -0.04 0.02 -0.09 -0.03 0.05 -0.02 9 1 -0.22 -0.10 -0.17 -0.01 0.03 0.51 -0.04 0.04 0.04 10 1 -0.19 0.31 -0.24 0.05 -0.01 0.69 0.07 -0.04 0.12 11 8 0.23 0.21 -0.03 0.06 0.02 -0.02 0.03 0.02 -0.01 12 6 0.10 -0.01 -0.01 0.01 0.02 -0.00 -0.01 -0.01 -0.00 13 8 0.02 -0.22 -0.00 -0.03 0.02 0.01 -0.02 0.03 -0.01 14 1 -0.02 -0.01 0.03 -0.01 -0.02 0.00 -0.02 -0.03 0.00 15 1 0.12 -0.08 0.05 0.00 -0.05 0.00 -0.02 -0.07 0.01 16 1 -0.47 -0.21 0.03 -0.12 -0.03 -0.40 0.04 -0.00 0.95 17 1 0.06 -0.16 0.02 0.09 0.01 -0.06 0.01 0.04 -0.05 19 20 21 A A A Frequencies -- 929.8195 943.9138 947.6202 Red. masses -- 1.5234 2.8024 7.2588 Frc consts -- 0.7760 1.4711 3.8405 IR Inten -- 4.7626 7.2266 52.1611 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.00 -0.01 0.01 0.03 -0.02 -0.01 0.02 0.00 2 6 -0.02 -0.03 0.01 -0.09 -0.12 0.09 0.05 -0.06 -0.03 3 6 0.03 0.00 0.01 0.05 -0.02 -0.10 0.01 -0.04 0.04 4 6 0.04 -0.05 0.02 0.10 -0.11 0.03 -0.01 0.10 -0.03 5 6 0.01 -0.02 -0.02 0.04 -0.06 0.00 0.01 -0.01 0.05 6 6 -0.01 -0.02 -0.02 -0.03 -0.06 0.01 -0.03 -0.01 -0.05 7 6 0.02 -0.01 0.11 0.04 -0.00 -0.06 0.01 0.07 0.04 8 6 -0.05 0.07 -0.11 -0.10 0.19 0.09 -0.01 -0.06 -0.04 9 1 0.01 0.10 0.67 -0.15 0.17 -0.45 -0.05 -0.11 0.24 10 1 0.11 -0.09 -0.67 0.47 -0.10 0.28 -0.16 0.10 -0.24 11 8 0.02 0.02 0.00 0.07 -0.01 -0.00 0.13 -0.27 0.04 12 6 -0.02 -0.02 0.00 -0.04 0.06 -0.01 0.16 0.50 -0.03 13 8 -0.01 0.04 0.01 -0.08 0.06 0.01 -0.25 -0.17 -0.02 14 1 -0.02 -0.03 -0.00 -0.08 -0.06 -0.00 0.05 0.10 -0.00 15 1 -0.04 -0.07 0.00 -0.07 -0.08 0.01 0.14 0.44 -0.03 16 1 0.04 -0.06 -0.08 0.18 -0.15 -0.14 0.04 0.10 0.12 17 1 -0.08 0.07 -0.00 -0.27 0.31 0.05 -0.01 0.27 -0.02 22 23 24 A A A Frequencies -- 995.2876 1059.3146 1113.4184 Red. masses -- 2.1827 4.7786 2.8540 Frc consts -- 1.2739 3.1593 2.0846 IR Inten -- 0.1157 116.8916 30.5788 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.06 0.01 0.00 -0.01 -0.00 0.01 0.01 0.02 2 6 0.09 -0.24 -0.02 -0.02 0.04 0.01 0.08 -0.00 -0.05 3 6 -0.02 -0.04 0.02 0.01 -0.03 -0.00 -0.13 -0.02 0.04 4 6 -0.09 0.09 0.01 0.04 -0.01 -0.00 -0.04 -0.14 0.00 5 6 -0.05 0.02 -0.00 -0.05 0.10 0.00 -0.10 0.16 0.01 6 6 0.01 -0.01 0.01 -0.10 -0.05 0.01 0.15 0.08 -0.02 7 6 0.02 0.03 -0.00 0.00 -0.03 -0.00 0.05 -0.07 -0.00 8 6 0.04 -0.00 -0.01 0.03 0.03 -0.00 -0.09 0.11 -0.00 9 1 0.06 0.02 0.02 0.03 0.03 -0.02 0.16 0.36 -0.01 10 1 0.02 0.04 0.01 0.34 -0.13 -0.01 0.11 -0.08 0.00 11 8 -0.03 0.04 -0.01 -0.14 0.14 -0.05 -0.06 -0.05 0.02 12 6 0.04 -0.06 0.01 0.41 -0.11 0.11 -0.02 0.01 -0.02 13 8 0.03 -0.01 -0.00 -0.20 -0.05 -0.03 0.06 -0.09 0.00 14 1 0.06 0.01 0.00 0.51 -0.15 0.05 -0.04 0.19 -0.00 15 1 0.04 -0.02 0.00 0.22 -0.07 -0.07 0.15 0.38 0.01 16 1 -0.27 0.14 0.01 0.43 -0.11 -0.03 0.57 -0.32 -0.02 17 1 -0.15 0.88 -0.03 0.01 -0.13 0.00 0.14 0.11 -0.01 25 26 27 A A A Frequencies -- 1139.7605 1144.6731 1203.4024 Red. masses -- 1.5040 1.5436 1.2817 Frc consts -- 1.1511 1.1917 1.0936 IR Inten -- 9.9105 1.2312 1.4040 Atom AN X Y Z X Y Z X Y Z 1 8 -0.00 0.00 -0.00 0.01 -0.00 0.01 -0.01 -0.00 -0.01 2 6 -0.01 -0.01 0.01 0.03 0.03 -0.03 -0.03 -0.00 0.02 3 6 0.01 0.02 -0.01 -0.07 -0.04 0.02 0.10 0.01 -0.02 4 6 0.01 -0.03 0.00 -0.01 0.06 -0.00 -0.01 -0.02 0.00 5 6 0.01 -0.01 0.00 -0.02 -0.01 0.00 -0.00 0.04 0.01 6 6 0.03 0.02 -0.00 0.01 -0.01 0.00 0.06 0.04 -0.01 7 6 -0.02 -0.02 0.00 0.10 0.06 -0.01 0.00 -0.04 0.00 8 6 0.02 0.02 -0.00 -0.10 -0.06 0.01 -0.02 0.00 0.00 9 1 0.13 0.13 -0.02 -0.45 -0.40 0.06 -0.17 -0.15 0.02 10 1 -0.24 0.04 0.02 0.69 -0.10 -0.04 0.09 -0.07 -0.01 11 8 0.01 -0.01 -0.05 0.01 0.01 -0.02 -0.03 -0.00 -0.02 12 6 -0.05 0.03 0.17 -0.04 0.00 0.05 0.01 -0.02 -0.00 13 8 0.01 -0.02 -0.05 0.03 -0.01 -0.02 -0.01 -0.00 0.03 14 1 0.57 -0.17 -0.13 0.17 -0.02 -0.05 -0.15 -0.49 0.04 15 1 -0.59 0.18 -0.33 -0.21 0.03 -0.10 0.21 0.67 -0.04 16 1 -0.05 -0.02 0.01 0.06 0.05 0.01 -0.37 0.09 0.02 17 1 -0.03 0.03 -0.00 0.11 -0.04 -0.00 -0.10 -0.04 -0.00 28 29 30 A A A Frequencies -- 1218.4909 1270.6283 1299.1493 Red. masses -- 1.6409 5.2073 1.4384 Frc consts -- 1.4354 4.9534 1.4304 IR Inten -- 5.8280 322.8251 13.8919 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 -0.00 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 -0.00 2 6 -0.04 -0.00 0.03 -0.05 0.02 0.02 -0.01 -0.03 0.01 3 6 0.13 0.02 -0.03 0.19 -0.15 -0.02 0.06 0.12 -0.02 4 6 -0.01 -0.03 0.00 -0.14 0.08 0.01 -0.03 0.02 0.00 5 6 -0.03 0.07 -0.00 -0.10 0.27 0.00 -0.10 -0.03 0.01 6 6 0.12 0.05 -0.01 -0.20 -0.09 0.02 0.02 -0.07 0.00 7 6 0.01 -0.05 0.00 -0.22 -0.04 0.02 0.02 -0.01 -0.00 8 6 -0.04 0.01 0.00 0.18 0.09 -0.02 0.03 0.01 -0.00 9 1 -0.24 -0.19 0.02 0.07 -0.04 0.00 -0.42 -0.43 0.05 10 1 0.01 -0.05 0.01 0.63 -0.31 -0.05 -0.40 0.11 0.03 11 8 -0.06 -0.03 0.03 0.15 -0.03 -0.01 0.01 0.01 -0.00 12 6 0.02 0.01 -0.00 -0.09 0.03 0.01 -0.01 -0.01 -0.00 13 8 -0.02 -0.03 -0.03 0.13 -0.09 -0.01 0.02 0.01 0.00 14 1 0.19 0.70 -0.03 0.09 0.10 -0.06 0.00 -0.01 -0.00 15 1 -0.07 -0.35 0.03 -0.09 0.04 -0.01 0.03 0.08 -0.00 16 1 -0.40 0.08 0.02 0.26 -0.03 -0.04 0.61 -0.15 -0.05 17 1 -0.14 -0.05 -0.01 -0.08 -0.15 0.00 -0.12 0.07 -0.02 31 32 33 A A A Frequencies -- 1368.1141 1407.7889 1427.3729 Red. masses -- 5.4349 1.1988 1.3561 Frc consts -- 5.9936 1.3998 1.6278 IR Inten -- 34.8147 30.3241 3.1247 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.01 -0.00 -0.01 -0.00 -0.07 0.00 -0.00 0.00 2 6 0.00 -0.08 0.01 -0.08 -0.02 0.04 -0.00 0.00 -0.00 3 6 -0.00 0.37 -0.02 0.02 0.01 0.02 -0.00 -0.00 0.00 4 6 0.12 -0.11 -0.01 0.00 -0.01 -0.00 0.05 0.02 -0.00 5 6 -0.12 -0.01 0.01 0.00 0.01 -0.00 -0.03 -0.06 0.00 6 6 -0.22 0.28 0.01 -0.00 0.00 0.00 -0.04 -0.03 0.01 7 6 -0.02 -0.12 0.01 -0.00 -0.01 -0.00 -0.00 0.03 -0.00 8 6 0.01 -0.24 0.01 0.01 0.01 -0.00 -0.01 -0.03 0.00 9 1 0.29 0.00 -0.03 -0.05 -0.05 0.02 0.12 0.11 -0.02 10 1 0.55 -0.31 -0.03 -0.03 -0.00 0.00 0.02 0.03 -0.00 11 8 0.07 -0.02 -0.00 -0.00 -0.00 0.00 0.06 0.00 -0.00 12 6 0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.03 -0.10 0.01 13 8 0.05 -0.05 -0.00 -0.00 -0.00 -0.00 -0.04 0.03 -0.00 14 1 0.05 -0.05 -0.03 0.01 0.02 -0.00 0.20 0.66 -0.05 15 1 0.07 -0.14 0.07 0.01 0.01 0.00 0.20 0.65 -0.03 16 1 0.02 -0.08 0.01 -0.02 -0.00 0.01 -0.01 0.04 -0.00 17 1 -0.14 0.24 -0.02 0.86 0.23 0.43 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 1463.5833 1522.7939 1542.4260 Red. masses -- 3.6709 2.7186 1.1761 Frc consts -- 4.6329 3.7144 1.6486 IR Inten -- 91.6674 151.6692 9.0894 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.01 0.01 0.01 0.00 0.01 -0.00 -0.00 -0.00 2 6 0.04 -0.03 -0.02 0.03 0.00 -0.02 -0.00 -0.00 0.00 3 6 -0.17 0.10 0.01 -0.14 -0.00 0.01 0.01 -0.01 -0.00 4 6 -0.09 -0.11 0.01 0.14 -0.08 -0.01 -0.03 0.01 0.00 5 6 0.28 -0.01 -0.02 -0.00 0.18 -0.00 0.02 -0.04 0.00 6 6 0.04 0.04 -0.01 -0.17 -0.08 0.02 0.04 0.02 -0.00 7 6 -0.18 -0.03 0.02 0.14 -0.07 -0.01 -0.03 0.01 0.00 8 6 0.21 0.07 -0.02 0.03 0.08 -0.01 0.01 -0.00 -0.00 9 1 -0.40 -0.55 0.06 -0.34 -0.27 0.04 0.03 0.02 -0.00 10 1 0.28 -0.17 -0.02 -0.45 0.09 0.03 0.08 -0.02 -0.01 11 8 -0.02 -0.02 0.01 0.05 0.01 -0.01 -0.02 0.01 -0.00 12 6 0.00 -0.04 0.01 -0.05 0.01 -0.00 -0.08 0.02 -0.01 13 8 -0.07 0.03 0.00 0.02 -0.04 -0.00 -0.02 0.00 -0.00 14 1 -0.04 0.28 0.04 0.27 -0.04 -0.15 0.59 -0.19 -0.32 15 1 -0.05 0.22 -0.10 0.21 -0.02 0.21 0.48 -0.11 0.49 16 1 0.03 -0.17 0.01 -0.50 0.10 0.04 0.09 -0.02 -0.01 17 1 -0.05 0.10 -0.04 -0.01 0.01 -0.03 0.00 -0.00 0.00 37 38 39 A A A Frequencies -- 1640.0034 1656.0637 1785.4387 Red. masses -- 6.9585 7.6416 11.4117 Frc consts -- 11.0269 12.3478 21.4335 IR Inten -- 7.6652 4.3744 228.6339 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.32 -0.09 -0.40 2 6 -0.02 0.01 -0.00 0.02 0.03 -0.00 0.50 0.14 0.54 3 6 0.13 -0.14 -0.01 -0.12 -0.25 0.02 -0.04 -0.01 -0.02 4 6 -0.31 0.08 0.02 0.22 0.12 -0.02 -0.01 0.00 0.00 5 6 0.25 -0.07 -0.02 -0.33 -0.30 0.03 0.01 0.01 0.00 6 6 -0.28 0.32 0.01 0.02 0.33 -0.02 -0.01 -0.00 0.00 7 6 0.31 -0.21 -0.02 -0.09 -0.15 0.01 0.01 0.01 0.00 8 6 -0.08 0.07 0.00 0.22 0.27 -0.03 -0.01 -0.01 0.00 9 1 -0.14 0.02 0.01 -0.39 -0.32 0.05 0.03 0.01 -0.02 10 1 -0.43 -0.02 0.03 0.04 -0.21 0.01 0.01 0.00 0.00 11 8 0.02 -0.02 0.00 0.01 -0.02 0.00 0.00 0.00 -0.00 12 6 -0.00 -0.06 0.00 0.05 0.00 -0.01 -0.00 -0.00 0.00 13 8 -0.01 0.00 -0.00 0.02 0.01 0.00 0.00 -0.00 -0.00 14 1 0.03 0.21 0.01 -0.08 -0.04 0.05 0.01 0.00 -0.01 15 1 0.03 0.13 -0.03 -0.01 -0.04 -0.05 0.00 0.00 0.01 16 1 0.41 -0.14 -0.03 -0.12 0.24 0.00 0.02 -0.00 -0.02 17 1 -0.02 -0.06 -0.01 0.05 -0.06 0.00 -0.36 -0.08 0.13 40 41 42 A A A Frequencies -- 2875.1939 3012.1166 3107.2861 Red. masses -- 1.0815 1.0658 1.1050 Frc consts -- 5.2676 5.6973 6.2861 IR Inten -- 107.9512 105.7807 29.1667 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 0.03 0.01 -0.07 0.00 0.00 -0.00 -0.00 -0.00 0.00 3 6 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 4 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 6 6 -0.00 -0.00 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 0.00 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 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 12 6 0.00 -0.00 0.00 -0.05 0.01 -0.05 0.04 -0.02 -0.08 13 8 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 14 1 -0.00 0.00 -0.00 0.39 -0.06 0.87 0.12 -0.02 0.24 15 1 -0.00 0.00 0.00 0.18 -0.06 -0.23 -0.60 0.21 0.71 16 1 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.36 -0.07 0.93 -0.00 -0.00 0.00 0.00 0.00 -0.00 43 44 45 A A A Frequencies -- 3176.8828 3191.9479 3201.6008 Red. masses -- 1.0890 1.0917 1.0937 Frc consts -- 6.4756 6.5531 6.6052 IR Inten -- 2.8519 1.2504 2.2411 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 6 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 -0.02 -0.08 0.00 0.00 0.00 -0.00 5 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 6 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 7 6 0.00 0.02 -0.00 -0.00 -0.00 0.00 -0.02 -0.08 0.01 8 6 0.06 -0.06 -0.00 0.00 -0.00 -0.00 0.02 -0.02 -0.00 9 1 -0.67 0.69 0.02 -0.02 0.02 0.00 -0.19 0.19 0.01 10 1 -0.07 -0.27 0.02 0.01 0.05 -0.00 0.26 0.92 -0.06 11 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 12 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 13 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 14 1 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 15 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 16 1 -0.00 -0.01 0.00 0.27 0.96 -0.05 -0.02 -0.05 0.00 17 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 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 8 and mass 15.99491 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 8 and mass 15.99491 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 Molecular mass: 150.03169 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 580.624487 2540.629552 3034.814373 X 0.999945 -0.008292 -0.006491 Y 0.008253 0.999948 -0.005937 Z 0.006540 0.005883 0.999961 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.14917 0.03409 0.02854 Rotational constants (GHZ): 3.10828 0.71035 0.59468 1 imaginary frequencies ignored. Zero-point vibrational energy 325409.9 (Joules/Mol) 77.77483 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 119.10 165.85 288.63 327.94 404.74 (Kelvin) 544.95 599.32 634.40 772.25 863.99 980.48 1052.90 1067.61 1125.68 1181.59 1205.43 1269.10 1337.80 1358.08 1363.41 1432.00 1524.12 1601.96 1639.86 1646.93 1731.43 1753.14 1828.15 1869.19 1968.41 2025.49 2053.67 2105.77 2190.96 2219.21 2359.60 2382.71 2568.85 4136.76 4333.76 4470.69 4570.83 4592.50 4606.39 Zero-point correction= 0.123942 (Hartree/Particle) Thermal correction to Energy= 0.131995 Thermal correction to Enthalpy= 0.132939 Thermal correction to Gibbs Free Energy= 0.090327 Sum of electronic and zero-point Energies= -534.127321 Sum of electronic and thermal Energies= -534.119268 Sum of electronic and thermal Enthalpies= -534.118324 Sum of electronic and thermal Free Energies= -534.160936 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.828 30.693 89.685 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.927 Rotational 0.889 2.981 29.883 Vibrational 81.051 24.732 18.875 Vibration 1 0.600 1.961 3.824 Vibration 2 0.608 1.937 3.178 Vibration 3 0.638 1.839 2.128 Vibration 4 0.651 1.798 1.895 Vibration 5 0.681 1.708 1.526 Vibration 6 0.749 1.515 1.044 Vibration 7 0.780 1.434 0.904 Vibration 8 0.801 1.381 0.824 Vibration 9 0.892 1.169 0.572 Vibration 10 0.959 1.031 0.449 Q Log10(Q) Ln(Q) Total Bot 0.283434D-41 -41.547548 -95.666765 Total V=0 0.289604D+16 15.461804 35.602119 Vib (Bot) 0.518076D-55 -55.285607 -127.299814 Vib (Bot) 1 0.248669D+01 0.395621 0.910951 Vib (Bot) 2 0.177472D+01 0.249129 0.573641 Vib (Bot) 3 0.993722D+00 -0.002735 -0.006298 Vib (Bot) 4 0.864889D+00 -0.063040 -0.145154 Vib (Bot) 5 0.682991D+00 -0.165585 -0.381274 Vib (Bot) 6 0.477777D+00 -0.320775 -0.738611 Vib (Bot) 7 0.422647D+00 -0.374022 -0.861217 Vib (Bot) 8 0.391768D+00 -0.406971 -0.937086 Vib (Bot) 9 0.296089D+00 -0.528577 -1.217094 Vib (Bot) 10 0.248527D+00 -0.604627 -1.392205 Vib (V=0) 0.529353D+02 1.723746 3.969071 Vib (V=0) 1 0.303646D+01 0.482367 1.110691 Vib (V=0) 2 0.234381D+01 0.369922 0.851776 Vib (V=0) 3 0.161242D+01 0.207479 0.477738 Vib (V=0) 4 0.149902D+01 0.175806 0.404809 Vib (V=0) 5 0.134645D+01 0.129190 0.297471 Vib (V=0) 6 0.119157D+01 0.076120 0.175273 Vib (V=0) 7 0.115470D+01 0.062469 0.143840 Vib (V=0) 8 0.113520D+01 0.055073 0.126811 Vib (V=0) 9 0.108109D+01 0.033863 0.077972 Vib (V=0) 10 0.105836D+01 0.024633 0.056720 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.722318D+08 7.858728 18.095391 Rotational 0.757408D+06 5.879330 13.537658 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000003066 0.000001077 -0.000009729 2 6 0.000002714 0.000005792 0.000012819 3 6 0.000002729 -0.000009411 -0.000013363 4 6 0.000001566 0.000005043 0.000002881 5 6 0.000004028 -0.000005518 0.000002893 6 6 0.000005958 -0.000001695 0.000001087 7 6 -0.000004130 -0.000000706 -0.000002111 8 6 -0.000004529 0.000005574 0.000009841 9 1 0.000001427 -0.000001522 -0.000003899 10 1 -0.000000288 -0.000000069 0.000002594 11 8 -0.000005032 0.000008196 -0.000000723 12 6 -0.000000847 -0.000007829 0.000005582 13 8 -0.000003379 0.000001632 -0.000003306 14 1 0.000000847 -0.000000834 -0.000001188 15 1 -0.000000732 0.000001693 -0.000001873 16 1 0.000000644 -0.000001642 0.000000726 17 1 0.000002091 0.000000218 -0.000002229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013363 RMS 0.000004741 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010090 RMS 0.000002513 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00902 0.00135 0.01398 0.01566 0.01684 Eigenvalues --- 0.01758 0.01854 0.02107 0.02397 0.02746 Eigenvalues --- 0.02996 0.06624 0.07991 0.09607 0.10075 Eigenvalues --- 0.10696 0.11138 0.11546 0.12318 0.13327 Eigenvalues --- 0.13460 0.17061 0.19003 0.19139 0.19624 Eigenvalues --- 0.21513 0.23191 0.26641 0.27498 0.28699 Eigenvalues --- 0.29505 0.29778 0.32477 0.34580 0.35294 Eigenvalues --- 0.35727 0.36105 0.37191 0.38509 0.40552 Eigenvalues --- 0.42744 0.45460 0.47422 0.51076 0.85932 Eigenvectors required to have negative eigenvalues: D1 D2 D3 D4 D29 1 0.51510 0.50445 0.49320 0.48255 -0.02161 D9 D13 D15 D30 D10 1 0.02140 -0.02022 -0.01951 -0.01831 0.01805 Angle between quadratic step and forces= 75.11 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00027143 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27600 0.00001 0.00000 0.00001 0.00001 2.27601 R2 2.83780 -0.00000 0.00000 -0.00001 -0.00001 2.83778 R3 2.09918 -0.00000 0.00000 -0.00001 -0.00001 2.09917 R4 2.65680 0.00000 0.00000 -0.00000 -0.00000 2.65679 R5 2.62872 0.00000 0.00000 0.00001 0.00001 2.62873 R6 2.59767 0.00000 0.00000 0.00000 0.00000 2.59768 R7 2.04552 0.00000 0.00000 0.00000 0.00000 2.04553 R8 2.62326 0.00000 0.00000 -0.00001 -0.00001 2.62325 R9 2.59232 -0.00000 0.00000 -0.00003 -0.00003 2.59229 R10 2.59758 0.00000 0.00000 0.00001 0.00001 2.59759 R11 2.59346 -0.00000 0.00000 -0.00003 -0.00003 2.59343 R12 2.65064 -0.00000 0.00000 -0.00001 -0.00001 2.65063 R13 2.04436 0.00000 0.00000 0.00000 0.00000 2.04436 R14 2.04685 -0.00000 0.00000 -0.00000 -0.00000 2.04685 R15 2.70852 0.00001 0.00000 0.00005 0.00005 2.70857 R16 2.70968 0.00000 0.00000 0.00001 0.00001 2.70969 R17 2.06988 -0.00000 0.00000 -0.00002 -0.00002 2.06986 R18 2.05825 -0.00000 0.00000 0.00002 0.00002 2.05827 A1 2.16457 0.00001 0.00000 0.00005 0.00005 2.16462 A2 2.09445 -0.00000 0.00000 -0.00002 -0.00002 2.09444 A3 2.02416 -0.00000 0.00000 -0.00003 -0.00003 2.02413 A4 2.07965 0.00001 0.00000 0.00008 0.00008 2.07973 A5 2.08995 -0.00001 0.00000 -0.00007 -0.00007 2.08988 A6 2.11345 -0.00000 0.00000 -0.00001 -0.00001 2.11344 A7 2.03783 0.00000 0.00000 0.00001 0.00001 2.03784 A8 2.12696 0.00000 0.00000 0.00001 0.00001 2.12698 A9 2.11829 -0.00000 0.00000 -0.00002 -0.00002 2.11827 A10 2.13123 -0.00000 0.00000 -0.00000 -0.00000 2.13123 A11 2.23673 -0.00000 0.00000 -0.00002 -0.00002 2.23671 A12 1.91476 0.00000 0.00000 0.00002 0.00002 1.91479 A13 2.12715 -0.00000 0.00000 -0.00001 -0.00001 2.12715 A14 1.91391 0.00000 0.00000 0.00003 0.00002 1.91393 A15 2.24170 -0.00000 0.00000 -0.00002 -0.00002 2.24168 A16 2.04046 0.00000 0.00000 0.00001 0.00001 2.04047 A17 2.12069 -0.00000 0.00000 -0.00002 -0.00002 2.12067 A18 2.12202 0.00000 0.00000 0.00001 0.00001 2.12203 A19 2.11620 -0.00000 0.00000 -0.00000 -0.00000 2.11620 A20 2.08902 -0.00000 0.00000 -0.00002 -0.00002 2.08900 A21 2.07793 0.00000 0.00000 0.00002 0.00002 2.07795 A22 1.84321 -0.00000 0.00000 0.00007 0.00007 1.84328 A23 1.87652 -0.00000 0.00000 0.00003 0.00003 1.87655 A24 1.90912 0.00000 0.00000 0.00001 0.00001 1.90913 A25 1.90990 -0.00000 0.00000 -0.00003 -0.00003 1.90988 A26 1.90833 0.00000 0.00000 0.00002 0.00002 1.90835 A27 1.90927 -0.00000 0.00000 -0.00001 -0.00001 1.90926 A28 1.94926 0.00000 0.00000 -0.00001 -0.00001 1.94925 A29 1.84279 -0.00000 0.00000 0.00007 0.00007 1.84287 D1 -1.57334 -0.00000 0.00000 -0.00011 -0.00011 -1.57345 D2 1.58569 0.00000 0.00000 0.00013 0.00013 1.58582 D3 1.56795 -0.00000 0.00000 -0.00007 -0.00007 1.56788 D4 -1.55620 0.00000 0.00000 0.00017 0.00017 -1.55603 D5 -3.12930 0.00000 0.00000 0.00015 0.00015 -3.12914 D6 0.02705 0.00000 0.00000 0.00013 0.00013 0.02718 D7 -0.00539 -0.00000 0.00000 -0.00009 -0.00009 -0.00548 D8 -3.13223 -0.00000 0.00000 -0.00011 -0.00011 -3.13234 D9 3.13363 -0.00000 0.00000 -0.00018 -0.00018 3.13345 D10 -0.01670 -0.00000 0.00000 -0.00029 -0.00029 -0.01699 D11 0.00982 0.00000 0.00000 0.00006 0.00006 0.00988 D12 -3.14050 -0.00000 0.00000 -0.00005 -0.00005 -3.14055 D13 0.00052 0.00000 0.00000 0.00007 0.00007 0.00059 D14 -3.10509 0.00000 0.00000 -0.00003 -0.00003 -3.10512 D15 3.12744 0.00000 0.00000 0.00009 0.00009 3.12753 D16 0.02183 0.00000 0.00000 -0.00001 -0.00001 0.02182 D17 0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00006 D18 -3.11263 -0.00000 0.00000 -0.00011 -0.00011 -3.11274 D19 3.11161 -0.00000 0.00000 0.00007 0.00007 3.11168 D20 -0.00109 -0.00000 0.00000 -0.00003 -0.00003 -0.00112 D21 -3.02592 0.00000 0.00000 -0.00036 -0.00036 -3.02628 D22 0.14805 0.00000 0.00000 -0.00045 -0.00045 0.14760 D23 0.00398 -0.00000 0.00000 -0.00002 -0.00002 0.00397 D24 -3.13170 -0.00000 0.00000 -0.00004 -0.00004 -3.13174 D25 3.11084 0.00000 0.00000 0.00010 0.00010 3.11094 D26 -0.02485 0.00000 0.00000 0.00008 0.00008 -0.02477 D27 -0.14644 0.00000 0.00000 0.00050 0.00050 -0.14595 D28 3.02647 0.00000 0.00000 0.00039 0.00039 3.02687 D29 -0.00884 -0.00000 0.00000 -0.00000 -0.00000 -0.00885 D30 3.14143 0.00000 0.00000 0.00010 0.00010 3.14153 D31 3.12684 -0.00000 0.00000 0.00002 0.00002 3.12685 D32 -0.00608 0.00000 0.00000 0.00013 0.00013 -0.00595 D33 0.23554 -0.00000 0.00000 -0.00078 -0.00078 0.23477 D34 -1.83497 -0.00000 0.00000 -0.00082 -0.00082 -1.83579 D35 2.30762 -0.00000 0.00000 -0.00079 -0.00079 2.30683 D36 -0.23615 0.00000 0.00000 0.00076 0.00076 -0.23540 D37 1.83488 0.00000 0.00000 0.00079 0.00079 1.83567 D38 -2.30864 0.00000 0.00000 0.00078 0.00078 -2.30785 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001249 0.001800 YES RMS Displacement 0.000271 0.001200 YES Predicted change in Energy=-6.530025D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2044 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5017 -DE/DX = 0.0 ! ! R3 R(2,17) 1.1108 -DE/DX = 0.0 ! ! R4 R(3,4) 1.4059 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3911 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3746 -DE/DX = 0.0 ! ! R7 R(4,16) 1.0824 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3882 -DE/DX = 0.0 ! ! R9 R(5,13) 1.3718 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3746 -DE/DX = 0.0 ! ! R11 R(6,11) 1.3724 -DE/DX = 0.0 ! ! R12 R(7,8) 1.4027 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0818 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0831 -DE/DX = 0.0 ! ! R15 R(11,12) 1.4333 -DE/DX = 0.0 ! ! R16 R(12,13) 1.4339 -DE/DX = 0.0 ! ! R17 R(12,14) 1.0953 -DE/DX = 0.0 ! ! R18 R(12,15) 1.0892 -DE/DX = 0.0 ! ! A1 A(1,2,3) 124.0209 -DE/DX = 0.0 ! ! A2 A(1,2,17) 120.0033 -DE/DX = 0.0 ! ! A3 A(3,2,17) 115.9758 -DE/DX = 0.0 ! ! A4 A(2,3,4) 119.1551 -DE/DX = 0.0 ! ! A5 A(2,3,8) 119.7452 -DE/DX = 0.0 ! ! A6 A(4,3,8) 121.0919 -DE/DX = 0.0 ! ! A7 A(3,4,5) 116.7591 -DE/DX = 0.0 ! ! A8 A(3,4,16) 121.8661 -DE/DX = 0.0 ! ! A9 A(5,4,16) 121.3693 -DE/DX = 0.0 ! ! A10 A(4,5,6) 122.1107 -DE/DX = 0.0 ! ! A11 A(4,5,13) 128.1553 -DE/DX = 0.0 ! ! A12 A(6,5,13) 109.7078 -DE/DX = 0.0 ! ! A13 A(5,6,7) 121.8769 -DE/DX = 0.0 ! ! A14 A(5,6,11) 109.6589 -DE/DX = 0.0 ! ! A15 A(7,6,11) 128.4398 -DE/DX = 0.0 ! ! A16 A(6,7,8) 116.9097 -DE/DX = 0.0 ! ! A17 A(6,7,10) 121.5065 -DE/DX = 0.0 ! ! A18 A(8,7,10) 121.5828 -DE/DX = 0.0 ! ! A19 A(3,8,7) 121.2495 -DE/DX = 0.0 ! ! A20 A(3,8,9) 119.6919 -DE/DX = 0.0 ! ! A21 A(7,8,9) 119.0568 -DE/DX = 0.0 ! ! A22 A(6,11,12) 105.608 -DE/DX = 0.0 ! ! A23 A(11,12,13) 107.5166 -DE/DX = 0.0 ! ! A24 A(11,12,14) 109.3848 -DE/DX = 0.0 ! ! A25 A(11,12,15) 109.4295 -DE/DX = 0.0 ! ! A26 A(13,12,14) 109.3391 -DE/DX = 0.0 ! ! A27 A(13,12,15) 109.3931 -DE/DX = 0.0 ! ! A28 A(14,12,15) 111.6841 -DE/DX = 0.0 ! ! A29 A(5,13,12) 105.5843 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -90.1458 -DE/DX = 0.0 ! ! D2 D(1,2,3,8) 90.8536 -DE/DX = 0.0 ! ! D3 D(17,2,3,4) 89.8369 -DE/DX = 0.0 ! ! D4 D(17,2,3,8) -89.1637 -DE/DX = 0.0 ! ! D5 D(2,3,4,5) -179.2956 -DE/DX = 0.0 ! ! D6 D(2,3,4,16) 1.5497 -DE/DX = 0.0 ! ! D7 D(8,3,4,5) -0.3089 -DE/DX = 0.0 ! ! D8 D(8,3,4,16) -179.4636 -DE/DX = 0.0 ! ! D9 D(2,3,8,7) 179.5436 -DE/DX = 0.0 ! ! D10 D(2,3,8,9) -0.9568 -DE/DX = 0.0 ! ! D11 D(4,3,8,7) 0.5628 -DE/DX = 0.0 ! ! D12 D(4,3,8,9) -179.9376 -DE/DX = 0.0 ! ! D13 D(3,4,5,6) 0.0298 -DE/DX = 0.0 ! ! D14 D(3,4,5,13) -177.9084 -DE/DX = 0.0 ! ! D15 D(16,4,5,6) 179.189 -DE/DX = 0.0 ! ! D16 D(16,4,5,13) 1.2508 -DE/DX = 0.0 ! ! D17 D(4,5,6,7) 0.0041 -DE/DX = 0.0 ! ! D18 D(4,5,6,11) -178.3404 -DE/DX = 0.0 ! ! D19 D(13,5,6,7) 178.2821 -DE/DX = 0.0 ! ! D20 D(13,5,6,11) -0.0624 -DE/DX = 0.0 ! ! D21 D(4,5,13,12) -173.3722 -DE/DX = 0.0 ! ! D22 D(6,5,13,12) 8.4827 -DE/DX = 0.0 ! ! D23 D(5,6,7,8) 0.2283 -DE/DX = 0.0 ! ! D24 D(5,6,7,10) -179.4332 -DE/DX = 0.0 ! ! D25 D(11,6,7,8) 178.2378 -DE/DX = 0.0 ! ! D26 D(11,6,7,10) -1.4237 -DE/DX = 0.0 ! ! D27 D(5,6,11,12) -8.3907 -DE/DX = 0.0 ! ! D28 D(7,6,11,12) 173.4042 -DE/DX = 0.0 ! ! D29 D(6,7,8,3) -0.5067 -DE/DX = 0.0 ! ! D30 D(6,7,8,9) 179.9906 -DE/DX = 0.0 ! ! D31 D(10,7,8,3) 179.1546 -DE/DX = 0.0 ! ! D32 D(10,7,8,9) -0.3482 -DE/DX = 0.0 ! ! D33 D(6,11,12,13) 13.4957 -DE/DX = 0.0 ! ! D34 D(6,11,12,14) -105.1363 -DE/DX = 0.0 ! ! D35 D(6,11,12,15) 132.2169 -DE/DX = 0.0 ! ! D36 D(11,12,13,5) -13.5306 -DE/DX = 0.0 ! ! D37 D(14,12,13,5) 105.1308 -DE/DX = 0.0 ! ! D38 D(15,12,13,5) -132.2752 -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 0.135268D+01 0.343817D+01 0.114685D+02 x 0.379518D+00 0.964637D+00 0.321768D+01 y -0.990504D-01 -0.251761D+00 -0.839785D+00 z 0.129457D+01 0.329046D+01 0.109758D+02 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 0.100863D+03 0.149464D+02 0.166301D+02 aniso 0.626334D+02 0.928132D+01 0.103269D+02 xx 0.109015D+03 0.161544D+02 0.179742D+02 yx -0.911487D+01 -0.135068D+01 -0.150284D+01 yy 0.100776D+03 0.149335D+02 0.166157D+02 zx 0.333475D+02 0.494158D+01 0.549825D+01 zy -0.683845D+01 -0.101335D+01 -0.112751D+01 zz 0.927986D+02 0.137513D+02 0.153004D+02 ---------------------------------------------------------------------- Dipole orientation: 8 0.00156309 0.00583564 -0.00074889 6 -0.63766678 0.16693326 2.17768962 6 1.17371189 0.30765849 4.35764325 6 1.97600096 -1.94204575 5.52114636 6 3.61172670 -1.70357754 7.52500178 6 4.44292421 0.63449535 8.37588595 6 3.67623421 2.85186736 7.26104645 6 1.99905594 2.65031659 5.21841573 1 1.35218751 4.35659685 4.29117691 1 4.34452689 4.66711532 7.92259981 8 6.10374566 0.30788326 10.34084088 6 6.00301292 -2.32945457 10.94944008 8 4.72008586 -3.58625264 8.92041922 1 4.93339166 -2.58965742 12.70232511 1 7.91721713 -3.06872731 11.10972887 1 1.36152267 -3.77797460 4.86088217 1 -2.67712986 0.21875818 2.67211069 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.135268D+01 0.343817D+01 0.114685D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.135268D+01 0.343817D+01 0.114685D+02 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 0.100863D+03 0.149464D+02 0.166301D+02 aniso 0.626334D+02 0.928132D+01 0.103269D+02 xx 0.896347D+02 0.132825D+02 0.147788D+02 yx -0.432480D+01 -0.640870D+00 -0.713064D+00 yy 0.995959D+02 0.147586D+02 0.164211D+02 zx 0.327713D+02 0.485620D+01 0.540325D+01 zy -0.854802D+01 -0.126669D+01 -0.140938D+01 zz 0.113359D+03 0.167981D+02 0.186904D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C8H6O3\ANZOVINO\22-Jun- 2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\C8H6O3 piperonal\\0,1\O,0.0007151139,0.0031173295,-0.0003 852148\C,0.0003822012,0.0001692436,1.2040167876\C,1.2448058808,0.00002 50048,2.0445557303\C,1.812529526,-1.2278333582,2.4275131942\C,2.942138 2066,-1.1705480841,3.2087351407\C,3.5036158208,0.0349633639,3.60684962 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THE MORE POWERFUL THE METHOD, THE MORE CATASTROPHIC THE ERRORS. -- M.D. KAMEN Job cpu time: 0 days 0 hours 58 minutes 12.5 seconds. Elapsed time: 0 days 0 hours 58 minutes 24.7 seconds. File lengths (MBytes): RWF= 175 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Mon Jun 22 13:04:06 2026.