Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/200391/Gau-31504.inp" -scrdir="/scratch/webmo-13362/200391/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 31505. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 10-Jan-2018 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------- Methyl Salicylate ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 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 C 4 B8 5 A7 6 D6 0 H 9 B9 4 A8 5 D7 0 H 8 B10 7 A9 6 D8 0 H 7 B11 6 A10 5 D9 0 H 6 B12 5 A11 4 D10 0 O 5 B13 4 A12 9 D11 0 H 14 B14 5 A13 4 D12 0 O 3 B15 4 A14 5 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 Variables: B1 1.5 B2 1.5 B3 1.54 B4 1.4245 B5 1.4245 B6 1.4245 B7 1.4245 B8 1.4245 B9 1.09 B10 1.09 B11 1.09 B12 1.09 B13 1.5 B14 1.05 B15 1.275 B16 1.09 B17 1.09 B18 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. A11 120. A12 120. A13 120. A14 120. A15 109.47122 A16 109.47122 A17 109.47122 D1 0. D2 0. D3 180. D4 0. D5 0. D6 0. D7 -180. D8 -180. D9 180. D10 180. D11 180. D12 -180. D13 -180. D14 -60. D15 180. D16 60. 3 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5 estimate D2E/DX2 ! ! R2 R(1,17) 1.09 estimate D2E/DX2 ! ! R3 R(1,18) 1.09 estimate D2E/DX2 ! ! R4 R(1,19) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.5 estimate D2E/DX2 ! ! R6 R(3,4) 1.54 estimate D2E/DX2 ! ! R7 R(3,16) 1.275 estimate D2E/DX2 ! ! R8 R(4,5) 1.4245 estimate D2E/DX2 ! ! R9 R(4,9) 1.4245 estimate D2E/DX2 ! ! R10 R(5,6) 1.4245 estimate D2E/DX2 ! ! R11 R(5,14) 1.5 estimate D2E/DX2 ! ! R12 R(6,7) 1.4245 estimate D2E/DX2 ! ! R13 R(6,13) 1.09 estimate D2E/DX2 ! ! R14 R(7,8) 1.4245 estimate D2E/DX2 ! ! R15 R(7,12) 1.09 estimate D2E/DX2 ! ! R16 R(8,9) 1.4245 estimate D2E/DX2 ! ! R17 R(8,11) 1.09 estimate D2E/DX2 ! ! R18 R(9,10) 1.09 estimate D2E/DX2 ! ! R19 R(14,15) 1.05 estimate D2E/DX2 ! ! A1 A(2,1,17) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,18) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,19) 109.4712 estimate D2E/DX2 ! ! A4 A(17,1,18) 109.4712 estimate D2E/DX2 ! ! A5 A(17,1,19) 109.4712 estimate D2E/DX2 ! ! A6 A(18,1,19) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A9 A(2,3,16) 120.0 estimate D2E/DX2 ! ! A10 A(4,3,16) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A12 A(3,4,9) 120.0 estimate D2E/DX2 ! ! A13 A(5,4,9) 120.0 estimate D2E/DX2 ! ! A14 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A15 A(4,5,14) 120.0 estimate D2E/DX2 ! ! A16 A(6,5,14) 120.0 estimate D2E/DX2 ! ! A17 A(5,6,7) 120.0 estimate D2E/DX2 ! ! A18 A(5,6,13) 120.0 estimate D2E/DX2 ! ! A19 A(7,6,13) 120.0 estimate D2E/DX2 ! ! A20 A(6,7,8) 120.0 estimate D2E/DX2 ! ! A21 A(6,7,12) 120.0 estimate D2E/DX2 ! ! A22 A(8,7,12) 120.0 estimate D2E/DX2 ! ! A23 A(7,8,9) 120.0 estimate D2E/DX2 ! ! A24 A(7,8,11) 120.0 estimate D2E/DX2 ! ! A25 A(9,8,11) 120.0 estimate D2E/DX2 ! ! A26 A(4,9,8) 120.0 estimate D2E/DX2 ! ! A27 A(4,9,10) 120.0 estimate D2E/DX2 ! ! A28 A(8,9,10) 120.0 estimate D2E/DX2 ! ! A29 A(5,14,15) 120.0 estimate D2E/DX2 ! ! D1 D(17,1,2,3) -60.0 estimate D2E/DX2 ! ! D2 D(18,1,2,3) 180.0 estimate D2E/DX2 ! ! D3 D(19,1,2,3) 60.0 estimate D2E/DX2 ! ! D4 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D5 D(1,2,3,16) 180.0 estimate D2E/DX2 ! ! D6 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D7 D(2,3,4,9) 180.0 estimate D2E/DX2 ! ! D8 D(16,3,4,5) 180.0 estimate D2E/DX2 ! ! D9 D(16,3,4,9) 0.0 estimate D2E/DX2 ! ! D10 D(3,4,5,6) 180.0 estimate D2E/DX2 ! ! D11 D(3,4,5,14) 0.0 estimate D2E/DX2 ! ! D12 D(9,4,5,6) 0.0 estimate D2E/DX2 ! ! D13 D(9,4,5,14) 180.0 estimate D2E/DX2 ! ! D14 D(3,4,9,8) 180.0 estimate D2E/DX2 ! ! D15 D(3,4,9,10) 0.0 estimate D2E/DX2 ! ! D16 D(5,4,9,8) 0.0 estimate D2E/DX2 ! ! D17 D(5,4,9,10) 180.0 estimate D2E/DX2 ! ! D18 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D19 D(4,5,6,13) 180.0 estimate D2E/DX2 ! ! D20 D(14,5,6,7) 180.0 estimate D2E/DX2 ! ! D21 D(14,5,6,13) 0.0 estimate D2E/DX2 ! ! D22 D(4,5,14,15) 180.0 estimate D2E/DX2 ! ! D23 D(6,5,14,15) 0.0 estimate D2E/DX2 ! ! D24 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D25 D(5,6,7,12) 180.0 estimate D2E/DX2 ! ! D26 D(13,6,7,8) 180.0 estimate D2E/DX2 ! ! D27 D(13,6,7,12) 0.0 estimate D2E/DX2 ! ! D28 D(6,7,8,9) 0.0 estimate D2E/DX2 ! ! D29 D(6,7,8,11) 180.0 estimate D2E/DX2 ! ! D30 D(12,7,8,9) 180.0 estimate D2E/DX2 ! ! D31 D(12,7,8,11) 0.0 estimate D2E/DX2 ! ! D32 D(7,8,9,4) 0.0 estimate D2E/DX2 ! ! D33 D(7,8,9,10) 180.0 estimate D2E/DX2 ! ! D34 D(11,8,9,4) 180.0 estimate D2E/DX2 ! ! D35 D(11,8,9,10) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 93 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.500000 3 6 0 1.299038 0.000000 2.250000 4 6 0 2.632717 0.000000 1.480000 5 6 0 2.632717 0.000000 0.055500 6 6 0 3.866370 0.000000 -0.656750 7 6 0 5.100024 0.000000 0.055500 8 6 0 5.100024 0.000000 1.480000 9 6 0 3.866370 0.000000 2.192250 10 1 0 3.866370 0.000000 3.282250 11 1 0 6.043991 0.000000 2.025000 12 1 0 6.043991 0.000000 -0.489500 13 1 0 3.866370 0.000000 -1.746750 14 8 0 1.333679 0.000000 -0.694500 15 1 0 1.333679 0.000000 -1.744500 16 8 0 1.299038 0.000000 3.525000 17 1 0 0.513831 0.889981 -0.363333 18 1 0 -1.027662 0.000000 -0.363333 19 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.500000 0.000000 3 C 2.598076 1.500000 0.000000 4 C 3.020199 2.632793 1.540000 0.000000 5 C 2.633302 3.002962 2.567982 1.424500 0.000000 6 C 3.921752 4.427233 3.878194 2.467306 1.424500 7 C 5.100326 5.300643 4.389000 2.849000 2.467306 8 C 5.310428 5.100063 3.878194 2.467306 2.849000 9 C 4.444635 3.927853 2.567982 1.424500 2.467306 10 H 5.071685 4.257374 2.767081 2.184034 3.454536 11 H 6.374202 6.066750 4.750285 3.454536 3.939000 12 H 6.063781 6.363014 5.479000 3.939000 3.454536 13 H 4.242635 5.048783 4.750285 3.454536 2.184034 14 O 1.503672 2.567982 2.944704 2.532973 1.500000 15 H 2.195901 3.507917 3.994650 3.476334 2.219797 16 O 3.756744 2.405852 1.275000 2.441460 3.717006 17 H 1.090000 2.127933 2.870214 2.946120 2.336058 18 H 1.090000 2.127933 3.499006 4.098323 3.684263 19 H 1.090000 2.127933 2.870214 2.946120 2.336058 6 7 8 9 10 6 C 0.000000 7 C 1.424500 0.000000 8 C 2.467306 1.424500 0.000000 9 C 2.849000 2.467306 1.424500 0.000000 10 H 3.939000 3.454536 2.184034 1.090000 0.000000 11 H 3.454536 2.184034 1.090000 2.184034 2.514500 12 H 2.184034 1.090000 2.184034 3.454536 4.355242 13 H 1.090000 2.184034 3.454536 3.939000 5.029000 14 O 2.532973 3.840293 4.349000 3.840293 4.714771 15 H 2.756397 4.174368 4.958100 4.681082 5.628742 16 O 4.906957 5.146350 4.316192 2.892649 2.578783 17 H 3.481046 4.690485 5.022261 4.308433 5.032084 18 H 4.902820 6.141983 6.398938 5.521101 6.102608 19 H 3.481046 4.690485 5.022261 4.308433 5.032084 11 12 13 14 15 11 H 0.000000 12 H 2.514500 0.000000 13 H 4.355242 2.514500 0.000000 14 O 5.439000 4.714771 2.742582 0.000000 15 H 6.032924 4.874635 2.532692 1.050000 0.000000 16 O 4.976402 6.215367 5.863663 4.219642 5.269614 17 H 6.089243 5.602737 3.734358 1.254547 1.836257 18 H 7.464075 7.072779 5.085803 2.384450 2.735608 19 H 6.089243 5.602737 3.734358 1.254547 1.836257 16 17 18 19 16 O 0.000000 17 H 4.065434 0.000000 18 H 4.531299 1.779963 0.000000 19 H 4.065434 1.779963 1.779963 0.000000 Stoichiometry C8H8O3 Framework group CS[SG(C8H6O3),X(H2)] Deg. of freedom 34 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.359563 -2.523269 0.000000 2 8 0 1.658601 -1.773269 0.000000 3 6 0 1.658601 -0.273269 0.000000 4 6 0 0.324922 0.496731 0.000000 5 6 0 -0.908731 -0.215519 0.000000 6 6 0 -2.142384 0.496731 0.000000 7 6 0 -2.142384 1.921231 0.000000 8 6 0 -0.908731 2.633481 0.000000 9 6 0 0.324922 1.921231 0.000000 10 1 0 1.268890 2.466231 0.000000 11 1 0 -0.908731 3.723481 0.000000 12 1 0 -3.086352 2.466231 0.000000 13 1 0 -3.086352 -0.048269 0.000000 14 8 0 -0.908731 -1.715519 0.000000 15 1 0 -1.818058 -2.240519 0.000000 16 8 0 2.762783 0.364231 0.000000 17 1 0 -0.212008 -2.259945 0.889981 18 1 0 0.558738 -3.594917 0.000000 19 1 0 -0.212008 -2.259945 -0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7784658 1.0105594 0.6470334 Standard basis: 6-31G(d) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 135 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 597.6061748122 Hartrees. NAtoms= 19 NActive= 19 NUniq= 18 SFac= 1.11D+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= 181 RedAO= T EigKep= 6.82D-04 NBF= 135 46 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 135 46 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (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') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -534.867267101 A.U. after 17 cycles NFock= 17 Conv=0.36D-08 -V/T= 2.0079 ********************************************************************** 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") (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.23670 -19.17906 -19.14704 -10.33590 -10.29065 Alpha occ. eigenvalues -- -10.24562 -10.23803 -10.23129 -10.23052 -10.22985 Alpha occ. eigenvalues -- -10.22295 -1.16837 -1.03403 -0.97886 -0.87682 Alpha occ. eigenvalues -- -0.79357 -0.77837 -0.73585 -0.65831 -0.65757 Alpha occ. eigenvalues -- -0.59179 -0.59021 -0.57689 -0.55220 -0.48983 Alpha occ. eigenvalues -- -0.47486 -0.46919 -0.45584 -0.42271 -0.41201 Alpha occ. eigenvalues -- -0.40547 -0.39025 -0.38214 -0.35805 -0.33234 Alpha occ. eigenvalues -- -0.28401 -0.27534 -0.27343 -0.23402 -0.15575 Alpha virt. eigenvalues -- -0.07036 -0.03326 0.00687 0.02585 0.03409 Alpha virt. eigenvalues -- 0.09119 0.11041 0.11212 0.13598 0.13838 Alpha virt. eigenvalues -- 0.14777 0.16338 0.16985 0.20256 0.20936 Alpha virt. eigenvalues -- 0.23241 0.26303 0.28354 0.29376 0.33138 Alpha virt. eigenvalues -- 0.35286 0.46282 0.47334 0.49375 0.50176 Alpha virt. eigenvalues -- 0.51300 0.52031 0.53448 0.54181 0.55819 Alpha virt. eigenvalues -- 0.56065 0.57256 0.57989 0.58235 0.60273 Alpha virt. eigenvalues -- 0.61754 0.62042 0.64490 0.68027 0.71451 Alpha virt. eigenvalues -- 0.74971 0.77873 0.79786 0.80703 0.80864 Alpha virt. eigenvalues -- 0.82201 0.83142 0.83443 0.85248 0.87060 Alpha virt. eigenvalues -- 0.89684 0.91881 0.93819 0.97693 0.98069 Alpha virt. eigenvalues -- 0.98134 1.02231 1.02335 1.05363 1.07160 Alpha virt. eigenvalues -- 1.07333 1.13860 1.14434 1.15465 1.18425 Alpha virt. eigenvalues -- 1.21760 1.25546 1.31641 1.32057 1.34582 Alpha virt. eigenvalues -- 1.36107 1.40441 1.40543 1.42858 1.44692 Alpha virt. eigenvalues -- 1.46567 1.49370 1.51198 1.55700 1.59872 Alpha virt. eigenvalues -- 1.65962 1.70703 1.72036 1.73356 1.75604 Alpha virt. eigenvalues -- 1.76322 1.79743 1.81943 1.82523 1.86900 Alpha virt. eigenvalues -- 1.87559 1.88240 1.92263 1.92843 1.95703 Alpha virt. eigenvalues -- 1.97022 1.98535 1.99018 2.03385 2.07795 Alpha virt. eigenvalues -- 2.08259 2.13753 2.15834 2.16455 2.20420 Alpha virt. eigenvalues -- 2.23037 2.23672 2.25252 2.28181 2.34235 Alpha virt. eigenvalues -- 2.37437 2.39219 2.45506 2.49790 2.52149 Alpha virt. eigenvalues -- 2.55984 2.58904 2.59494 2.62938 2.68266 Alpha virt. eigenvalues -- 2.69959 2.71770 2.75475 2.77627 2.88393 Alpha virt. eigenvalues -- 2.91081 2.94844 3.02899 3.15500 3.32401 Alpha virt. eigenvalues -- 3.90533 4.02134 4.05525 4.07302 4.11879 Alpha virt. eigenvalues -- 4.23612 4.30209 4.35844 4.38236 4.44502 Alpha virt. eigenvalues -- 4.69664 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.323348 0.153618 -0.016092 0.004099 0.053818 0.000843 2 O 0.153618 8.303148 0.225395 -0.060499 -0.009503 0.000151 3 C -0.016092 0.225395 4.552822 0.210852 -0.038553 0.005568 4 C 0.004099 -0.060499 0.210852 5.044062 0.461723 -0.030249 5 C 0.053818 -0.009503 -0.038553 0.461723 4.879153 0.489746 6 C 0.000843 0.000151 0.005568 -0.030249 0.489746 5.012686 7 C 0.000138 -0.000012 -0.000503 -0.033760 -0.014167 0.474989 8 C 0.000007 -0.000008 0.004529 -0.026741 -0.033979 -0.032730 9 C 0.000044 0.003038 -0.032797 0.510565 -0.054024 -0.038944 10 H -0.000030 0.000127 -0.005547 -0.034988 0.004823 0.000480 11 H 0.000000 0.000000 -0.000079 0.003117 0.000714 0.003953 12 H -0.000002 0.000000 0.000010 0.000604 0.003378 -0.031494 13 H -0.000015 0.000005 -0.000058 0.004015 -0.041016 0.359674 14 O -0.846234 0.031545 0.015208 -0.037929 -0.118828 -0.031911 15 H 0.097626 -0.002031 -0.001947 0.002404 0.063504 -0.006828 16 O 0.001699 -0.052566 0.514843 -0.080152 0.002824 -0.000050 17 H 0.524006 -0.048440 -0.018374 0.009307 0.054599 -0.002074 18 H 0.328256 -0.005308 0.003948 -0.000909 -0.003557 -0.000018 19 H 0.524006 -0.048440 -0.018374 0.009307 0.054599 -0.002074 7 8 9 10 11 12 1 C 0.000138 0.000007 0.000044 -0.000030 0.000000 -0.000002 2 O -0.000012 -0.000008 0.003038 0.000127 0.000000 0.000000 3 C -0.000503 0.004529 -0.032797 -0.005547 -0.000079 0.000010 4 C -0.033760 -0.026741 0.510565 -0.034988 0.003117 0.000604 5 C -0.014167 -0.033979 -0.054024 0.004823 0.000714 0.003378 6 C 0.474989 -0.032730 -0.038944 0.000480 0.003953 -0.031494 7 C 4.919342 0.523742 -0.025437 0.003592 -0.039131 0.351054 8 C 0.523742 4.925776 0.482580 -0.037963 0.362346 -0.039061 9 C -0.025437 0.482580 4.993527 0.353767 -0.036502 0.003891 10 H 0.003592 -0.037963 0.353767 0.521386 -0.003695 -0.000122 11 H -0.039131 0.362346 -0.036502 -0.003695 0.561291 -0.004047 12 H 0.351054 -0.039061 0.003891 -0.000122 -0.004047 0.568182 13 H -0.040171 0.004064 0.000424 0.000010 -0.000137 -0.004493 14 O 0.001781 -0.000050 0.002524 -0.000012 0.000001 -0.000026 15 H 0.001463 0.000027 -0.000007 -0.000001 0.000000 -0.000046 16 O -0.000007 0.000721 0.002848 0.012140 0.000000 0.000000 17 H 0.000354 0.000015 0.000228 -0.000017 0.000000 -0.000005 18 H -0.000003 0.000000 0.000001 0.000001 0.000000 0.000000 19 H 0.000354 0.000015 0.000228 -0.000017 0.000000 -0.000005 13 14 15 16 17 18 1 C -0.000015 -0.846234 0.097626 0.001699 0.524006 0.328256 2 O 0.000005 0.031545 -0.002031 -0.052566 -0.048440 -0.005308 3 C -0.000058 0.015208 -0.001947 0.514843 -0.018374 0.003948 4 C 0.004015 -0.037929 0.002404 -0.080152 0.009307 -0.000909 5 C -0.041016 -0.118828 0.063504 0.002824 0.054599 -0.003557 6 C 0.359674 -0.031911 -0.006828 -0.000050 -0.002074 -0.000018 7 C -0.040171 0.001781 0.001463 -0.000007 0.000354 -0.000003 8 C 0.004064 -0.000050 0.000027 0.000721 0.000015 0.000000 9 C 0.000424 0.002524 -0.000007 0.002848 0.000228 0.000001 10 H 0.000010 -0.000012 -0.000001 0.012140 -0.000017 0.000001 11 H -0.000137 0.000001 0.000000 0.000000 0.000000 0.000000 12 H -0.004493 -0.000026 -0.000046 0.000000 -0.000005 0.000000 13 H 0.574506 -0.003820 0.001651 0.000000 -0.000247 0.000005 14 O -0.003820 10.725746 -0.232202 0.000052 -0.561249 0.081051 15 H 0.001651 -0.232202 0.617692 -0.000001 0.118539 -0.025650 16 O 0.000000 0.000052 -0.000001 8.062914 -0.000124 -0.000012 17 H -0.000247 -0.561249 0.118539 -0.000124 0.818552 -0.110555 18 H 0.000005 0.081051 -0.025650 -0.000012 -0.110555 0.700256 19 H -0.000247 -0.561249 0.118539 -0.000124 0.091640 -0.110555 19 1 C 0.524006 2 O -0.048440 3 C -0.018374 4 C 0.009307 5 C 0.054599 6 C -0.002074 7 C 0.000354 8 C 0.000015 9 C 0.000228 10 H -0.000017 11 H 0.000000 12 H -0.000005 13 H -0.000247 14 O -0.561249 15 H 0.118539 16 O -0.000124 17 H 0.091640 18 H -0.110555 19 H 0.818552 Mulliken charges: 1 1 C -0.149135 2 O -0.490221 3 C 0.599149 4 C 0.045171 5 C 0.244747 6 C -0.171717 7 C -0.123618 8 C -0.133289 9 C -0.165956 10 H 0.186067 11 H 0.152169 12 H 0.152180 13 H 0.145849 14 O -0.464397 15 H 0.247268 16 O -0.465004 17 H 0.123844 18 H 0.143049 19 H 0.123844 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.241602 2 O -0.490221 3 C 0.599149 4 C 0.045171 5 C 0.244747 6 C -0.025869 7 C 0.028562 8 C 0.018880 9 C 0.020111 14 O -0.217129 16 O -0.465004 Electronic spatial extent (au): = 1684.7226 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -6.3386 Y= 1.1540 Z= 0.0000 Tot= 6.4428 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.0568 YY= -56.3861 ZZ= -66.8490 XY= 3.9946 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9595 YY= 7.7112 ZZ= -2.7517 XY= 3.9946 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -46.6011 YYY= 10.9049 ZZZ= 0.0000 XYY= -15.9750 XXY= 1.9269 XXZ= 0.0000 XZZ= 8.1883 YZZ= -4.7399 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -996.6216 YYYY= -1057.0235 ZZZZ= -74.0176 XXXY= 129.1389 XXXZ= 0.0000 YYYX= 149.9948 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -329.6968 XXZZ= -178.3635 YYZZ= -223.4983 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 50.6591 N-N= 5.976061748122D+02 E-N=-2.443005493406D+03 KE= 5.306973816199D+02 Symmetry A' KE= 5.089283890808D+02 Symmetry A" KE= 2.176899253916D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.218921523 0.000000000 0.133490919 2 8 0.053266009 0.000000000 0.027257989 3 6 -0.030150516 0.000000000 0.051577290 4 6 -0.026066447 0.000000000 -0.011213980 5 6 0.062270273 0.000000000 -0.010066570 6 6 0.001627717 0.000000000 0.020743191 7 6 -0.020719000 0.000000000 0.012897717 8 6 -0.020958882 0.000000000 -0.009518781 9 6 0.007859781 0.000000000 -0.023474710 10 1 -0.004269257 0.000000000 -0.004554772 11 1 -0.003347082 0.000000000 -0.001172192 12 1 -0.002861555 0.000000000 0.000665307 13 1 0.000553368 0.000000000 0.003831099 14 8 0.427279429 0.000000000 -0.185119042 15 1 0.022438826 0.000000000 -0.006820406 16 8 -0.009447611 0.000000000 -0.101684074 17 1 -0.108153905 0.104702865 0.045581838 18 1 -0.022245721 0.000000000 0.011997339 19 1 -0.108153905 -0.104702865 0.045581838 ------------------------------------------------------------------- Cartesian Forces: Max 0.427279429 RMS 0.079234983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.736497990 RMS 0.368112245 Search for a local minimum. Step number 1 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00281 0.00369 0.00369 0.00369 Eigenvalues --- 0.01294 0.01512 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.09988 Eigenvalues --- 0.09988 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22492 0.24485 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.25000 0.28519 0.32377 0.32377 Eigenvalues --- 0.32377 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.38497 0.38661 Eigenvalues --- 0.39877 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.74643 RFO step: Lambda=-3.22924199D+00 EMin= 2.36824121D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.312 Iteration 1 RMS(Cart)= 0.25902758 RMS(Int)= 0.01512457 Iteration 2 RMS(Cart)= 0.10484316 RMS(Int)= 0.00173008 Iteration 3 RMS(Cart)= 0.00358260 RMS(Int)= 0.00002678 Iteration 4 RMS(Cart)= 0.00000556 RMS(Int)= 0.00002674 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002674 ClnCor: largest displacement from symmetrization is 1.80D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83459 -0.23666 0.00000 -0.02077 -0.02077 2.81382 R2 2.05980 0.01931 0.00000 0.00168 0.00168 2.06148 R3 2.05980 0.01697 0.00000 0.00148 0.00148 2.06128 R4 2.05980 0.01931 0.00000 0.00168 0.00168 2.06148 R5 2.83459 0.21810 0.00000 0.01914 0.01914 2.85373 R6 2.91018 0.49126 0.00000 0.04359 0.04359 2.95377 R7 2.40940 -0.10168 0.00000 -0.00798 -0.00798 2.40142 R8 2.69191 0.33831 0.00000 0.02907 0.02911 2.72102 R9 2.69191 0.07814 0.00000 0.00676 0.00681 2.69873 R10 2.69191 0.02139 0.00000 0.00190 0.00188 2.69380 R11 2.83459 -0.29350 0.00000 -0.02576 -0.02576 2.80883 R12 2.69191 -0.12908 0.00000 -0.01111 -0.01117 2.68075 R13 2.05980 -0.00383 0.00000 -0.00033 -0.00033 2.05947 R14 2.69191 -0.17443 0.00000 -0.01506 -0.01510 2.67682 R15 2.05980 -0.00281 0.00000 -0.00024 -0.00024 2.05956 R16 2.69191 -0.07469 0.00000 -0.00645 -0.00644 2.68548 R17 2.05980 -0.00349 0.00000 -0.00030 -0.00030 2.05950 R18 2.05980 -0.00456 0.00000 -0.00040 -0.00040 2.05940 R19 1.98421 0.00682 0.00000 0.00059 0.00059 1.98480 A1 1.91063 -0.03179 0.00000 -0.00287 -0.00289 1.90774 A2 1.91063 -0.06936 0.00000 -0.00649 -0.00652 1.90411 A3 1.91063 -0.03179 0.00000 -0.00287 -0.00289 1.90774 A4 1.91063 -0.03077 0.00000 -0.00294 -0.00297 1.90766 A5 1.91063 0.19449 0.00000 0.01811 0.01810 1.92873 A6 1.91063 -0.03077 0.00000 -0.00294 -0.00297 1.90766 A7 2.09440 1.39534 0.00000 0.12507 0.12507 2.21946 A8 2.09440 1.73650 0.00000 0.15564 0.15564 2.25004 A9 2.09440 -0.87963 0.00000 -0.07884 -0.07884 2.01555 A10 2.09440 -0.85687 0.00000 -0.07680 -0.07680 2.01759 A11 2.09440 1.42386 0.00000 0.12752 0.12748 2.22187 A12 2.09440 -1.06263 0.00000 -0.09534 -0.09539 1.99900 A13 2.09440 -0.36123 0.00000 -0.03218 -0.03208 2.06231 A14 2.09440 0.01620 0.00000 0.00164 0.00166 2.09606 A15 2.09440 0.56843 0.00000 0.05086 0.05084 2.14524 A16 2.09440 -0.58463 0.00000 -0.05249 -0.05251 2.04189 A17 2.09440 0.14064 0.00000 0.01266 0.01259 2.10699 A18 2.09440 -0.06975 0.00000 -0.00628 -0.00624 2.08815 A19 2.09440 -0.07089 0.00000 -0.00638 -0.00635 2.08805 A20 2.09440 -0.05919 0.00000 -0.00564 -0.00573 2.08866 A21 2.09440 0.02871 0.00000 0.00274 0.00279 2.09718 A22 2.09440 0.03048 0.00000 0.00290 0.00295 2.09734 A23 2.09440 -0.00085 0.00000 -0.00035 -0.00038 2.09402 A24 2.09440 0.00110 0.00000 0.00024 0.00025 2.09465 A25 2.09440 -0.00025 0.00000 0.00011 0.00013 2.09452 A26 2.09440 0.26443 0.00000 0.02387 0.02394 2.11834 A27 2.09440 -0.13661 0.00000 -0.01234 -0.01238 2.08202 A28 2.09440 -0.12782 0.00000 -0.01153 -0.01157 2.08283 A29 2.09440 -0.04452 0.00000 -0.00410 -0.00410 2.09030 D1 -1.04720 -0.09963 0.00000 -0.00933 -0.00932 -1.05651 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.04720 0.09963 0.00000 0.00933 0.00932 1.05651 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 1.736498 0.000450 NO RMS Force 0.368112 0.000300 NO Maximum Displacement 1.228163 0.001800 NO RMS Displacement 0.358114 0.001200 NO Predicted change in Energy=-9.956033D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.511988 0.000000 0.201426 2 8 0 -0.068098 0.000000 1.622731 3 6 0 1.352561 0.000000 2.134804 4 6 0 2.688694 0.000000 1.323676 5 6 0 2.840282 0.000000 -0.108226 6 6 0 4.142008 0.000000 -0.689214 7 6 0 5.300826 0.000000 0.129041 8 6 0 5.163710 0.000000 1.538900 9 6 0 3.869784 0.000000 2.126488 10 1 0 3.776436 0.000000 3.212273 11 1 0 6.050199 0.000000 2.172844 12 1 0 6.291664 0.000000 -0.324895 13 1 0 4.248168 0.000000 -1.773854 14 8 0 1.684442 0.000000 -1.042745 15 1 0 1.852202 0.000000 -2.079571 16 8 0 1.477917 0.000000 3.399385 17 1 0 -0.136085 0.896372 -0.293807 18 1 0 -1.602260 0.000000 0.168049 19 1 0 -0.136085 -0.896372 -0.293807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.489008 0.000000 3 C 2.685980 1.510130 0.000000 4 C 3.391727 2.772966 1.563067 0.000000 5 C 3.366541 3.384507 2.691560 1.439904 0.000000 6 C 4.738452 4.803133 3.969395 2.482710 1.425496 7 C 5.813265 5.572833 4.428531 2.872349 2.471957 8 C 5.831156 5.232480 3.857455 2.484356 2.848041 9 C 4.786000 3.969974 2.517237 1.428104 2.460452 10 H 5.239826 4.160179 2.652567 2.179445 3.449942 11 H 6.851919 6.142979 4.697792 3.467103 3.937874 12 H 6.823980 6.651303 5.517686 3.962219 3.458177 13 H 5.153719 5.492445 4.864376 3.467947 2.180931 14 O 2.524335 3.190009 3.194833 2.570695 1.486368 15 H 3.285170 4.170683 4.243889 3.504541 2.205108 16 O 3.766518 2.355136 1.270779 2.403029 3.762894 17 H 1.090891 2.116890 2.986252 3.376257 3.113950 18 H 1.090783 2.114179 3.549520 4.443846 4.451125 19 H 1.090891 2.116890 2.986252 3.376257 3.113950 6 7 8 9 10 6 C 0.000000 7 C 1.418591 0.000000 8 C 2.451196 1.416511 0.000000 9 C 2.828831 2.457169 1.421092 0.000000 10 H 3.918577 3.439489 2.173639 1.089790 0.000000 11 H 3.439850 2.176854 1.089839 2.180908 2.500082 12 H 2.180309 1.089870 2.178534 3.445980 4.340268 13 H 1.089823 2.174649 3.436940 3.918654 5.008393 14 O 2.482864 3.801488 4.332458 3.849644 4.741478 15 H 2.678862 4.095238 4.905039 4.664930 5.630833 16 O 4.879962 5.030884 4.128738 2.709483 2.306122 17 H 4.388839 5.526508 5.678919 4.765323 5.329531 18 H 5.807885 6.903197 6.903447 5.811949 6.180426 19 H 4.388839 5.526508 5.678919 4.765323 5.329531 11 12 13 14 15 11 H 0.000000 12 H 2.509383 0.000000 13 H 4.338634 2.505067 0.000000 14 O 5.422163 4.662811 2.665936 0.000000 15 H 5.975467 4.773648 2.415391 1.050310 0.000000 16 O 4.733938 6.086249 5.868279 4.446928 5.491725 17 H 6.719967 6.490024 4.713353 2.163033 2.818816 18 H 7.910710 7.909301 6.164293 3.502633 4.121299 19 H 6.719967 6.490024 4.713353 2.163033 2.818816 16 17 18 19 16 O 0.000000 17 H 4.128941 0.000000 18 H 4.464193 1.779456 0.000000 19 H 4.128941 1.792745 1.779456 0.000000 Stoichiometry C8H8O3 Framework group CS[SG(C8H6O3),X(H2)] Deg. of freedom 34 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.114223 -2.160234 0.000000 2 8 0 2.493898 -0.720445 0.000000 3 6 0 1.562893 0.468554 0.000000 4 6 0 0.000000 0.491911 0.000000 5 6 0 -0.889659 -0.640268 0.000000 6 6 0 -2.301057 -0.440283 0.000000 7 6 0 -2.847511 0.868834 0.000000 8 6 0 -1.981828 1.990037 0.000000 9 6 0 -0.573528 1.799790 0.000000 10 1 0 0.082791 2.669783 0.000000 11 1 0 -2.395618 2.998267 0.000000 12 1 0 -3.928050 1.011145 0.000000 13 1 0 -2.967618 -1.302496 0.000000 14 8 0 -0.407539 -2.046273 0.000000 15 1 0 -1.100853 -2.835239 0.000000 16 8 0 2.129034 1.606256 0.000000 17 1 0 1.532556 -2.379830 0.896372 18 1 0 3.019900 -2.768145 0.000000 19 1 0 1.532556 -2.379830 -0.896372 --------------------------------------------------------------------- Rotational constants (GHZ): 1.7501457 0.8935731 0.5937980 Standard basis: 6-31G(d) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 135 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 574.7929942028 Hartrees. NAtoms= 19 NActive= 19 NUniq= 18 SFac= 1.11D+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= 181 RedAO= T EigKep= 6.96D-04 NBF= 135 46 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 135 46 Initial guess from the checkpoint file: "/scratch/webmo-13362/200391/Gau-31505.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.971193 0.000000 0.000000 -0.238295 Ang= -27.57 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (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") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -535.258968814 A.U. after 16 cycles NFock= 16 Conv=0.43D-08 -V/T= 2.0116 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015330265 0.000000000 0.019495979 2 8 0.052167647 0.000000000 0.009112334 3 6 -0.021744102 0.000000000 0.053258077 4 6 -0.025372030 0.000000000 -0.013615704 5 6 -0.006985040 0.000000000 -0.043352108 6 6 -0.001087285 0.000000000 0.021007942 7 6 -0.020475690 0.000000000 0.006955697 8 6 -0.019082721 0.000000000 -0.007826426 9 6 0.012726629 0.000000000 -0.020667063 10 1 -0.003864349 0.000000000 -0.006087050 11 1 -0.003294714 0.000000000 -0.001000288 12 1 -0.003050229 0.000000000 0.000104325 13 1 -0.001613501 0.000000000 0.002453873 14 8 0.044470554 0.000000000 -0.004108319 15 1 0.013190104 0.000000000 0.062293137 16 8 -0.022711156 0.000000000 -0.091410664 17 1 -0.003231255 -0.003064600 -0.000033582 18 1 -0.002141872 0.000000000 0.013453420 19 1 -0.003231255 0.003064600 -0.000033582 ------------------------------------------------------------------- Cartesian Forces: Max 0.091410664 RMS 0.021618084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.093205791 RMS 0.023084081 Search for a local minimum. Step number 2 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.92D-01 DEPred=-9.96D-01 R= 3.93D-01 Trust test= 3.93D-01 RLast= 3.00D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00281 0.00369 0.00369 0.00369 Eigenvalues --- 0.01276 0.01512 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.10021 Eigenvalues --- 0.10073 0.15996 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16009 0.22000 Eigenvalues --- 0.22524 0.24475 0.24998 0.25000 0.25000 Eigenvalues --- 0.25000 0.28425 0.32217 0.32342 0.32377 Eigenvalues --- 0.34811 0.34812 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.38385 0.38447 0.39863 Eigenvalues --- 0.41742 0.41777 0.41790 0.41790 0.74496 Eigenvalues --- 10.82198 RFO step: Lambda=-8.76760448D-02 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.13547. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.646 Iteration 1 RMS(Cart)= 0.08461638 RMS(Int)= 0.00313703 Iteration 2 RMS(Cart)= 0.00413368 RMS(Int)= 0.00007947 Iteration 3 RMS(Cart)= 0.00001347 RMS(Int)= 0.00007907 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007907 ClnCor: largest displacement from symmetrization is 6.24D-10 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81382 -0.03339 -0.00281 -0.04564 -0.04846 2.76536 R2 2.06148 -0.00362 0.00023 -0.00716 -0.00693 2.05456 R3 2.06128 0.00173 0.00020 0.00196 0.00216 2.06344 R4 2.06148 -0.00362 0.00023 -0.00716 -0.00693 2.05456 R5 2.85373 -0.06964 0.00259 -0.13675 -0.13416 2.71957 R6 2.95377 -0.01035 0.00591 -0.05133 -0.04542 2.90835 R7 2.40142 -0.09321 -0.00108 -0.07837 -0.07945 2.32198 R8 2.72102 -0.01706 0.00394 -0.04170 -0.03773 2.68329 R9 2.69873 -0.01803 0.00092 -0.03014 -0.02921 2.66952 R10 2.69380 -0.02472 0.00025 -0.03689 -0.03663 2.65717 R11 2.80883 -0.08142 -0.00349 -0.12787 -0.13136 2.67747 R12 2.68075 -0.02868 -0.00151 -0.03501 -0.03654 2.64421 R13 2.05947 -0.00260 -0.00005 -0.00416 -0.00420 2.05526 R14 2.67682 -0.02548 -0.00205 -0.02812 -0.03019 2.64663 R15 2.05956 -0.00282 -0.00003 -0.00458 -0.00461 2.05494 R16 2.68548 -0.02854 -0.00087 -0.03765 -0.03853 2.64695 R17 2.05950 -0.00326 -0.00004 -0.00529 -0.00533 2.05417 R18 2.05940 -0.00573 -0.00005 -0.00938 -0.00944 2.04997 R19 1.98480 -0.05939 0.00008 -0.08980 -0.08972 1.89507 A1 1.90774 0.00721 -0.00039 0.02494 0.02442 1.93216 A2 1.90411 -0.02382 -0.00088 -0.06585 -0.06660 1.83752 A3 1.90774 0.00721 -0.00039 0.02494 0.02442 1.93216 A4 1.90766 0.00409 -0.00040 0.01332 0.01305 1.92072 A5 1.92873 0.00082 0.00245 -0.01163 -0.00952 1.91921 A6 1.90766 0.00409 -0.00040 0.01332 0.01305 1.92072 A7 2.21946 0.04346 0.01694 -0.00098 0.01596 2.23543 A8 2.25004 0.05525 0.02109 0.00132 0.02241 2.27245 A9 2.01555 -0.04394 -0.01068 -0.03528 -0.04596 1.96959 A10 2.01759 -0.01131 -0.01040 0.03396 0.02355 2.04114 A11 2.22187 0.05799 0.01727 0.02885 0.04610 2.26797 A12 1.99900 -0.04038 -0.01292 -0.01484 -0.02778 1.97123 A13 2.06231 -0.01761 -0.00435 -0.01401 -0.01832 2.04399 A14 2.09606 0.00683 0.00023 0.01347 0.01372 2.10978 A15 2.14524 0.00675 0.00689 -0.02403 -0.01716 2.12808 A16 2.04189 -0.01358 -0.00711 0.01056 0.00344 2.04532 A17 2.10699 0.00281 0.00171 -0.00352 -0.00182 2.10517 A18 2.08815 -0.00281 -0.00085 -0.00245 -0.00329 2.08486 A19 2.08805 0.00000 -0.00086 0.00597 0.00511 2.09316 A20 2.08866 -0.00300 -0.00078 -0.00246 -0.00327 2.08539 A21 2.09718 0.00029 0.00038 -0.00227 -0.00187 2.09531 A22 2.09734 0.00271 0.00040 0.00473 0.00514 2.10249 A23 2.09402 -0.00115 -0.00005 -0.00258 -0.00266 2.09136 A24 2.09465 0.00171 0.00003 0.00460 0.00464 2.09929 A25 2.09452 -0.00056 0.00002 -0.00202 -0.00198 2.09254 A26 2.11834 0.01213 0.00324 0.00910 0.01235 2.13069 A27 2.08202 -0.01057 -0.00168 -0.01748 -0.01916 2.06286 A28 2.08283 -0.00156 -0.00157 0.00838 0.00681 2.08964 A29 2.09030 -0.04559 -0.00055 -0.13096 -0.13152 1.95878 D1 -1.05651 -0.00497 -0.00126 -0.00833 -0.00998 -1.06649 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.05651 0.00497 0.00126 0.00833 0.00998 1.06649 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.093206 0.000450 NO RMS Force 0.023084 0.000300 NO Maximum Displacement 0.421684 0.001800 NO RMS Displacement 0.083512 0.001200 NO Predicted change in Energy=-3.305300D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.518349 0.000000 0.264277 2 8 0 -0.009943 0.000000 1.636487 3 6 0 1.360678 0.000000 2.075245 4 6 0 2.665170 0.000000 1.258597 5 6 0 2.860273 0.000000 -0.147872 6 6 0 4.154760 0.000000 -0.696924 7 6 0 5.281029 0.000000 0.133398 8 6 0 5.112414 0.000000 1.523748 9 6 0 3.822211 0.000000 2.069047 10 1 0 3.693459 0.000000 3.146174 11 1 0 5.978311 0.000000 2.180886 12 1 0 6.277896 0.000000 -0.301064 13 1 0 4.277306 0.000000 -1.777597 14 8 0 1.772162 0.000000 -1.055337 15 1 0 2.075348 0.000000 -2.011238 16 8 0 1.469879 0.000000 3.299121 17 1 0 -0.191092 0.890399 -0.266900 18 1 0 -1.606040 0.000000 0.360352 19 1 0 -0.191092 -0.890399 -0.266900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.463365 0.000000 3 C 2.609664 1.439135 0.000000 4 C 3.335186 2.701672 1.539031 0.000000 5 C 3.403668 3.379657 2.681611 1.419937 0.000000 6 C 4.770939 4.773841 3.935964 2.458239 1.406113 7 C 5.800854 5.500333 4.374920 2.847593 2.437041 8 C 5.769901 5.123598 3.792054 2.461566 2.804719 9 C 4.700814 3.856490 2.461541 1.412648 2.416620 10 H 5.103396 3.999292 2.566857 2.149494 3.397784 11 H 6.773477 6.012950 4.618842 3.439116 3.891693 12 H 6.819719 6.579592 5.461308 3.935014 3.421055 13 H 5.212250 5.480554 4.832299 3.437652 2.159626 14 O 2.643449 3.228284 3.157509 2.480273 1.416855 15 H 3.450396 4.201706 4.148505 3.322605 2.021939 16 O 3.628130 2.225809 1.228739 2.364839 3.716848 17 H 1.087224 2.109148 2.947277 3.358300 3.180850 18 H 1.091926 2.043538 3.426700 4.364640 4.495136 19 H 1.087224 2.109148 2.947277 3.358300 3.180850 6 7 8 9 10 6 C 0.000000 7 C 1.399256 0.000000 8 C 2.418364 1.400537 0.000000 9 C 2.785890 2.423816 1.400705 0.000000 10 H 3.870684 3.405466 2.155389 1.084795 0.000000 11 H 3.406924 2.162964 1.087019 2.158999 2.480389 12 H 2.159725 1.087430 2.165246 3.412890 4.308453 13 H 1.087599 2.158556 3.405332 3.873471 4.958265 14 O 2.409405 3.704759 4.220066 3.736907 4.619964 15 H 2.459954 3.856923 4.660460 4.438497 5.405291 16 O 4.814246 4.954459 4.052162 2.654534 2.228834 17 H 4.456922 5.558520 5.668015 4.728219 5.247057 18 H 5.857017 6.890808 6.818440 5.690831 5.987111 19 H 4.456922 5.558520 5.668015 4.728219 5.247057 11 12 13 14 15 11 H 0.000000 12 H 2.499966 0.000000 13 H 4.308481 2.486466 0.000000 14 O 5.307055 4.568432 2.607183 0.000000 15 H 5.727742 4.537191 2.214318 1.002830 0.000000 16 O 4.645042 6.006527 5.801268 4.364938 5.344765 17 H 6.696715 6.530068 4.800166 2.295388 2.995375 18 H 7.799791 7.911633 6.259759 3.662844 4.379162 19 H 6.696715 6.530068 4.800166 2.295388 2.995375 16 17 18 19 16 O 0.000000 17 H 4.033378 0.000000 18 H 4.254133 1.785591 0.000000 19 H 4.033378 1.780798 1.785591 0.000000 Stoichiometry C8H8O3 Framework group CS[SG(C8H6O3),X(H2)] Deg. of freedom 34 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.169681 -2.094787 0.000000 2 8 0 2.467493 -0.662047 0.000000 3 6 0 1.539031 0.437529 0.000000 4 6 0 0.000000 0.438185 0.000000 5 6 0 -0.912142 -0.650032 0.000000 6 6 0 -2.300604 -0.427932 0.000000 7 6 0 -2.814092 0.873700 0.000000 8 6 0 -1.932954 1.962322 0.000000 9 6 0 -0.550116 1.739318 0.000000 10 1 0 0.130927 2.583688 0.000000 11 1 0 -2.317767 2.978948 0.000000 12 1 0 -3.889512 1.034868 0.000000 13 1 0 -2.978270 -1.278603 0.000000 14 8 0 -0.471950 -1.996772 0.000000 15 1 0 -1.236434 -2.645796 0.000000 16 8 0 2.096358 1.532602 0.000000 17 1 0 1.610322 -2.371127 0.890399 18 1 0 3.142384 -2.590925 0.000000 19 1 0 1.610322 -2.371127 -0.890399 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8424089 0.9085597 0.6108412 Standard basis: 6-31G(d) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 135 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 584.6856035503 Hartrees. NAtoms= 19 NActive= 19 NUniq= 18 SFac= 1.11D+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= 181 RedAO= T EigKep= 6.09D-04 NBF= 135 46 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 135 46 Initial guess from the checkpoint file: "/scratch/webmo-13362/200391/Gau-31505.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000359 Ang= 0.04 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (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") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -535.300073118 A.U. after 13 cycles NFock= 13 Conv=0.95D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007493755 0.000000000 0.015774814 2 8 0.038103007 0.000000000 -0.003654212 3 6 -0.028266641 0.000000000 0.019341854 4 6 -0.016442466 0.000000000 -0.007601859 5 6 -0.012375560 0.000000000 -0.027222288 6 6 0.003276989 0.000000000 0.010297925 7 6 -0.007124786 0.000000000 0.001075298 8 6 -0.006784702 0.000000000 -0.000950476 9 6 0.009592711 0.000000000 -0.007343247 10 1 -0.002061506 0.000000000 -0.002380987 11 1 -0.001192366 0.000000000 -0.000202344 12 1 -0.000985394 0.000000000 -0.000272450 13 1 -0.000831577 0.000000000 -0.000074035 14 8 0.025107861 0.000000000 0.000838069 15 1 0.000676889 0.000000000 0.030542327 16 8 -0.006198030 0.000000000 -0.029785707 17 1 -0.001042216 0.000793010 -0.001358776 18 1 0.000096247 0.000000000 0.004334869 19 1 -0.001042216 -0.000793010 -0.001358776 ------------------------------------------------------------------- Cartesian Forces: Max 0.038103007 RMS 0.011126299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045724380 RMS 0.009494704 Search for a local minimum. Step number 3 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -4.11D-02 DEPred=-3.31D-02 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 3.05D-01 DXNew= 5.0454D-01 9.1498D-01 Trust test= 1.24D+00 RLast= 3.05D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00279 0.00369 0.00369 0.00369 Eigenvalues --- 0.01266 0.01517 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.09784 Eigenvalues --- 0.10378 0.15975 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16010 0.17175 0.21996 Eigenvalues --- 0.22371 0.24121 0.24517 0.25000 0.25000 Eigenvalues --- 0.25445 0.28496 0.28944 0.32271 0.32567 Eigenvalues --- 0.34809 0.34812 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34996 0.38353 0.38370 0.39597 Eigenvalues --- 0.41708 0.41778 0.41790 0.44383 0.77570 Eigenvalues --- 6.67982 RFO step: Lambda=-4.46531544D-03 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.62592. Iteration 1 RMS(Cart)= 0.05328201 RMS(Int)= 0.00103061 Iteration 2 RMS(Cart)= 0.00154876 RMS(Int)= 0.00008462 Iteration 3 RMS(Cart)= 0.00000173 RMS(Int)= 0.00008461 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008461 ClnCor: largest displacement from symmetrization is 6.39D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76536 -0.01823 -0.03033 -0.02746 -0.05779 2.70757 R2 2.05456 0.00100 -0.00434 0.01217 0.00783 2.06239 R3 2.06344 0.00029 0.00135 -0.00153 -0.00018 2.06326 R4 2.05456 0.00100 -0.00434 0.01217 0.00783 2.06239 R5 2.71957 -0.04572 -0.08397 -0.07184 -0.15581 2.56376 R6 2.90835 -0.00600 -0.02843 0.01023 -0.01820 2.89015 R7 2.32198 -0.03022 -0.04973 0.01320 -0.03653 2.28545 R8 2.68329 -0.00630 -0.02362 0.01160 -0.01199 2.67130 R9 2.66952 -0.00300 -0.01828 0.01928 0.00102 2.67053 R10 2.65717 -0.00569 -0.02293 0.01819 -0.00472 2.65244 R11 2.67747 -0.03990 -0.08222 -0.03517 -0.11739 2.56007 R12 2.64421 -0.00982 -0.02287 0.00463 -0.01825 2.62596 R13 2.05526 -0.00002 -0.00263 0.00484 0.00221 2.05748 R14 2.64663 -0.00767 -0.01889 0.00653 -0.01239 2.63424 R15 2.05494 -0.00079 -0.00289 0.00174 -0.00115 2.05380 R16 2.64695 -0.01071 -0.02412 0.00238 -0.02175 2.62520 R17 2.05417 -0.00107 -0.00334 0.00130 -0.00204 2.05213 R18 2.04997 -0.00212 -0.00591 0.00126 -0.00465 2.04531 R19 1.89507 -0.02891 -0.05616 -0.01641 -0.07257 1.82250 A1 1.93216 0.00317 0.01529 -0.00312 0.01197 1.94413 A2 1.83752 -0.00818 -0.04168 0.02161 -0.01999 1.81753 A3 1.93216 0.00317 0.01529 -0.00312 0.01197 1.94413 A4 1.92072 0.00077 0.00817 -0.01527 -0.00701 1.91371 A5 1.91921 0.00004 -0.00596 0.01470 0.00833 1.92754 A6 1.92072 0.00077 0.00817 -0.01527 -0.00701 1.91371 A7 2.23543 0.01516 0.00999 0.03714 0.04714 2.28256 A8 2.27245 0.00702 0.01403 -0.03229 -0.01826 2.25418 A9 1.96959 -0.00760 -0.02877 0.03517 0.00640 1.97600 A10 2.04114 0.00058 0.01474 -0.00288 0.01186 2.05300 A11 2.26797 0.01743 0.02886 0.01191 0.04074 2.30872 A12 1.97123 -0.01129 -0.01739 -0.00672 -0.02413 1.94710 A13 2.04399 -0.00614 -0.01147 -0.00519 -0.01662 2.02737 A14 2.10978 0.00096 0.00859 -0.01161 -0.00298 2.10680 A15 2.12808 -0.00128 -0.01074 -0.00200 -0.01276 2.11532 A16 2.04532 0.00032 0.00215 0.01361 0.01575 2.06107 A17 2.10517 0.00213 -0.00114 0.01311 0.01196 2.11712 A18 2.08486 -0.00192 -0.00206 -0.00853 -0.01059 2.07427 A19 2.09316 -0.00020 0.00320 -0.00457 -0.00137 2.09179 A20 2.08539 -0.00104 -0.00205 -0.00251 -0.00461 2.08078 A21 2.09531 -0.00014 -0.00117 0.00018 -0.00097 2.09434 A22 2.10249 0.00119 0.00322 0.00233 0.00557 2.10806 A23 2.09136 -0.00112 -0.00166 -0.00586 -0.00756 2.08380 A24 2.09929 0.00113 0.00291 0.00339 0.00631 2.10560 A25 2.09254 -0.00001 -0.00124 0.00247 0.00125 2.09379 A26 2.13069 0.00522 0.00773 0.01206 0.01981 2.15050 A27 2.06286 -0.00499 -0.01200 -0.00921 -0.02121 2.04165 A28 2.08964 -0.00022 0.00426 -0.00286 0.00140 2.09104 A29 1.95878 -0.01872 -0.08232 0.02130 -0.06102 1.89776 D1 -1.06649 -0.00220 -0.00625 -0.00719 -0.01383 -1.08033 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.06649 0.00220 0.00625 0.00719 0.01383 1.08033 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.045724 0.000450 NO RMS Force 0.009495 0.000300 NO Maximum Displacement 0.225045 0.001800 NO RMS Displacement 0.053268 0.001200 NO Predicted change in Energy=-1.177676D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.501666 0.000000 0.310736 2 8 0 0.058752 0.000000 1.629370 3 6 0 1.350810 0.000000 2.043103 4 6 0 2.632176 0.000000 1.208141 5 6 0 2.857957 0.000000 -0.187301 6 6 0 4.163724 0.000000 -0.702181 7 6 0 5.270903 0.000000 0.137539 8 6 0 5.077917 0.000000 1.518097 9 6 0 3.784810 0.000000 2.025777 10 1 0 3.627211 0.000000 3.096576 11 1 0 5.926606 0.000000 2.195590 12 1 0 6.272618 0.000000 -0.284064 13 1 0 4.302575 0.000000 -1.782061 14 8 0 1.826113 0.000000 -1.065138 15 1 0 2.182015 0.000000 -1.961494 16 8 0 1.465899 0.000000 3.247024 17 1 0 -0.216826 0.896393 -0.242828 18 1 0 -1.580386 0.000000 0.479440 19 1 0 -0.216826 -0.896393 -0.242828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.432782 0.000000 3 C 2.536289 1.356683 0.000000 4 C 3.259801 2.607670 1.529399 0.000000 5 C 3.396337 3.337041 2.691875 1.413589 0.000000 6 C 4.774083 4.720903 3.930531 2.448463 1.403613 7 C 5.775167 5.421446 4.358705 2.847643 2.434714 8 C 5.708719 5.020399 3.763903 2.465304 2.799394 9 C 4.616844 3.747085 2.434062 1.413186 2.399327 10 H 4.980817 3.858315 2.508348 2.134545 3.372773 11 H 6.698907 5.895109 4.578336 3.439233 3.885199 12 H 6.800347 6.501797 5.444254 3.934399 3.416032 13 H 5.240280 5.444988 4.831646 3.425134 2.151786 14 O 2.703995 3.222412 3.144372 2.411957 1.354733 15 H 3.516416 4.171637 4.089952 3.201443 1.898594 16 O 3.534557 2.144030 1.209409 2.348881 3.705726 17 H 1.091370 2.093941 2.913157 3.320489 3.203263 18 H 1.091832 2.002276 3.322190 4.275124 4.488143 19 H 1.091370 2.093941 2.913157 3.320489 3.203263 6 7 8 9 10 6 C 0.000000 7 C 1.389596 0.000000 8 C 2.401122 1.393981 0.000000 9 C 2.754148 2.402897 1.389196 0.000000 10 H 3.836457 3.384911 2.143862 1.082334 0.000000 11 H 3.391877 2.159981 1.085942 2.148517 2.469613 12 H 2.149944 1.086822 2.162197 3.394784 4.292657 13 H 1.088770 2.150005 3.390014 3.842878 4.925161 14 O 2.365621 3.648700 4.152991 3.659269 4.534735 15 H 2.347986 3.734591 4.527009 4.297358 5.260482 16 O 4.782727 4.913955 4.004481 2.620838 2.166543 17 H 4.494858 5.573453 5.651432 4.686490 5.170277 18 H 5.864386 6.859814 6.738828 5.583591 5.828247 19 H 4.494858 5.573453 5.651432 4.686490 5.170277 11 12 13 14 15 11 H 0.000000 12 H 2.503679 0.000000 13 H 4.296415 2.474886 0.000000 14 O 5.238930 4.514586 2.578147 0.000000 15 H 5.594936 4.421177 2.128138 0.964428 0.000000 16 O 4.582949 5.964322 5.773944 4.327181 5.257517 17 H 6.670170 6.551192 4.857752 2.377670 3.084117 18 H 7.700655 7.890032 6.302667 3.740315 4.484844 19 H 6.670170 6.551192 4.857752 2.377670 3.084117 16 17 18 19 16 O 0.000000 17 H 3.976701 0.000000 18 H 4.115746 1.784513 0.000000 19 H 3.976701 1.792787 1.784513 0.000000 Stoichiometry C8H8O3 Framework group CS[SG(C8H6O3),X(H2)] Deg. of freedom 34 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.252812 -1.968364 0.000000 2 8 0 2.434338 -0.547128 0.000000 3 6 0 1.527593 0.462031 0.000000 4 6 0 0.000000 0.387722 0.000000 5 6 0 -0.899055 -0.703120 0.000000 6 6 0 -2.286204 -0.488772 0.000000 7 6 0 -2.818384 0.794880 0.000000 8 6 0 -1.955154 1.889419 0.000000 9 6 0 -0.582568 1.675242 0.000000 10 1 0 0.093810 2.520204 0.000000 11 1 0 -2.346022 2.902578 0.000000 12 1 0 -3.895961 0.936339 0.000000 13 1 0 -2.950979 -1.351033 0.000000 14 8 0 -0.451150 -1.981667 0.000000 15 1 0 -1.210713 -2.575960 0.000000 16 8 0 2.035715 1.559519 0.000000 17 1 0 1.727571 -2.302562 0.896393 18 1 0 3.269261 -2.367022 0.000000 19 1 0 1.727571 -2.302562 -0.896393 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9001102 0.9243286 0.6243202 Standard basis: 6-31G(d) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 135 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 592.2084576505 Hartrees. NAtoms= 19 NActive= 19 NUniq= 18 SFac= 1.11D+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= 181 RedAO= T EigKep= 5.83D-04 NBF= 135 46 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 135 46 Initial guess from the checkpoint file: "/scratch/webmo-13362/200391/Gau-31505.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999889 0.000000 0.000000 -0.014917 Ang= -1.71 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (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") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -535.310033410 A.U. after 13 cycles NFock= 13 Conv=0.84D-08 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001756489 0.000000000 0.002213768 2 8 0.001071800 0.000000000 -0.007573419 3 6 -0.004168534 0.000000000 -0.003395817 4 6 -0.001013847 0.000000000 0.000236509 5 6 0.005424240 0.000000000 0.003329479 6 6 0.002762952 0.000000000 0.002654040 7 6 -0.001081266 0.000000000 -0.001217687 8 6 -0.000761626 0.000000000 0.001093393 9 6 0.002749916 0.000000000 -0.001396001 10 1 -0.000777244 0.000000000 -0.000387817 11 1 -0.000329729 0.000000000 0.000012106 12 1 -0.000361064 0.000000000 -0.000338813 13 1 -0.000583700 0.000000000 -0.000375623 14 8 -0.009182297 0.000000000 0.000131315 15 1 0.001827820 0.000000000 -0.005070830 16 8 0.003466351 0.000000000 0.011508667 17 1 -0.000225908 -0.001195256 -0.000983559 18 1 -0.000348446 0.000000000 0.000543849 19 1 -0.000225908 0.001195256 -0.000983559 ------------------------------------------------------------------- Cartesian Forces: Max 0.011508667 RMS 0.002747759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011787874 RMS 0.002314765 Search for a local minimum. Step number 4 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -9.96D-03 DEPred=-1.18D-02 R= 8.46D-01 TightC=F SS= 1.41D+00 RLast= 2.48D-01 DXNew= 8.4853D-01 7.4398D-01 Trust test= 8.46D-01 RLast= 2.48D-01 DXMaxT set to 7.44D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00279 0.00369 0.00369 0.00369 Eigenvalues --- 0.01257 0.01516 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.09621 Eigenvalues --- 0.10469 0.15930 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16036 0.17283 0.21952 Eigenvalues --- 0.22083 0.23477 0.24515 0.25000 0.25008 Eigenvalues --- 0.25366 0.28657 0.31094 0.32271 0.34729 Eigenvalues --- 0.34808 0.34812 0.34813 0.34813 0.34813 Eigenvalues --- 0.34843 0.35469 0.38277 0.38372 0.41067 Eigenvalues --- 0.41683 0.41782 0.41831 0.46354 0.84301 Eigenvalues --- 6.69549 RFO step: Lambda=-6.79568142D-04 EMin= 2.36824121D-03 Quartic linear search produced a step of -0.06097. Iteration 1 RMS(Cart)= 0.00807822 RMS(Int)= 0.00006435 Iteration 2 RMS(Cart)= 0.00008495 RMS(Int)= 0.00001089 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001089 ClnCor: largest displacement from symmetrization is 4.31D-11 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70757 -0.00111 0.00352 -0.00998 -0.00646 2.70111 R2 2.06239 -0.00054 -0.00048 -0.00119 -0.00166 2.06073 R3 2.06326 0.00043 0.00001 0.00134 0.00135 2.06462 R4 2.06239 -0.00054 -0.00048 -0.00119 -0.00166 2.06073 R5 2.56376 0.00013 0.00950 -0.01133 -0.00183 2.56193 R6 2.89015 -0.00038 0.00111 0.00024 0.00135 2.89150 R7 2.28545 0.01179 0.00223 0.01031 0.01254 2.29799 R8 2.67130 0.00004 0.00073 0.00031 0.00104 2.67234 R9 2.67053 -0.00011 -0.00006 -0.00070 -0.00077 2.66977 R10 2.65244 0.00023 0.00029 -0.00090 -0.00061 2.65184 R11 2.56007 0.00881 0.00716 0.01153 0.01868 2.57876 R12 2.62596 -0.00164 0.00111 -0.00673 -0.00562 2.62034 R13 2.05748 0.00030 -0.00013 0.00071 0.00058 2.05806 R14 2.63424 0.00066 0.00076 -0.00143 -0.00067 2.63357 R15 2.05380 -0.00020 0.00007 -0.00079 -0.00072 2.05307 R16 2.62520 -0.00122 0.00133 -0.00566 -0.00433 2.62087 R17 2.05213 -0.00025 0.00012 -0.00101 -0.00088 2.05125 R18 2.04531 -0.00027 0.00028 -0.00136 -0.00108 2.04423 R19 1.82250 0.00539 0.00442 0.00568 0.01011 1.83261 A1 1.94413 0.00157 -0.00073 0.01124 0.01049 1.95462 A2 1.81753 -0.00109 0.00122 -0.01373 -0.01249 1.80504 A3 1.94413 0.00157 -0.00073 0.01124 0.01049 1.95462 A4 1.91371 -0.00009 0.00043 -0.00166 -0.00121 1.91250 A5 1.92754 -0.00183 -0.00051 -0.00599 -0.00654 1.92099 A6 1.91371 -0.00009 0.00043 -0.00166 -0.00121 1.91250 A7 2.28256 0.00101 -0.00287 0.02134 0.01846 2.30103 A8 2.25418 -0.00960 0.00111 -0.01772 -0.01661 2.23758 A9 1.97600 0.00749 -0.00039 0.01696 0.01657 1.99256 A10 2.05300 0.00210 -0.00072 0.00077 0.00004 2.05305 A11 2.30872 -0.00324 -0.00248 0.00680 0.00432 2.31304 A12 1.94710 0.00309 0.00147 -0.00217 -0.00069 1.94640 A13 2.02737 0.00015 0.00101 -0.00464 -0.00362 2.02375 A14 2.10680 -0.00079 0.00018 -0.00211 -0.00193 2.10487 A15 2.11532 -0.00105 0.00078 0.00033 0.00111 2.11642 A16 2.06107 0.00184 -0.00096 0.00178 0.00082 2.06189 A17 2.11712 0.00060 -0.00073 0.00452 0.00379 2.12091 A18 2.07427 -0.00095 0.00065 -0.00654 -0.00589 2.06838 A19 2.09179 0.00035 0.00008 0.00202 0.00211 2.09390 A20 2.08078 0.00008 0.00028 -0.00134 -0.00106 2.07973 A21 2.09434 -0.00051 0.00006 -0.00248 -0.00242 2.09192 A22 2.10806 0.00043 -0.00034 0.00381 0.00347 2.11153 A23 2.08380 -0.00035 0.00046 -0.00252 -0.00206 2.08174 A24 2.10560 0.00039 -0.00038 0.00288 0.00250 2.10810 A25 2.09379 -0.00004 -0.00008 -0.00036 -0.00044 2.09335 A26 2.15050 0.00031 -0.00121 0.00608 0.00488 2.15537 A27 2.04165 -0.00100 0.00129 -0.00948 -0.00818 2.03347 A28 2.09104 0.00068 -0.00009 0.00339 0.00331 2.09435 A29 1.89776 0.00032 0.00372 -0.01071 -0.00699 1.89077 D1 -1.08033 0.00004 0.00084 -0.00435 -0.00356 -1.08388 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.08033 -0.00004 -0.00084 0.00435 0.00356 1.08388 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.011788 0.000450 NO RMS Force 0.002315 0.000300 NO Maximum Displacement 0.031427 0.001800 NO RMS Displacement 0.008068 0.001200 NO Predicted change in Energy=-3.796711D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.499161 0.000000 0.307814 2 8 0 0.067215 0.000000 1.620179 3 6 0 1.352903 0.000000 2.050254 4 6 0 2.631772 0.000000 1.210170 5 6 0 2.858512 0.000000 -0.185675 6 6 0 4.165288 0.000000 -0.697107 7 6 0 5.271133 0.000000 0.139451 8 6 0 5.078445 0.000000 1.519692 9 6 0 3.786524 0.000000 2.024110 10 1 0 3.623465 0.000000 3.093513 11 1 0 5.925198 0.000000 2.198856 12 1 0 6.270949 0.000000 -0.285658 13 1 0 4.300567 0.000000 -1.777749 14 8 0 1.820668 0.000000 -1.071716 15 1 0 2.186388 0.000000 -1.969888 16 8 0 1.473044 0.000000 3.260351 17 1 0 -0.226581 0.893630 -0.254584 18 1 0 -1.575368 0.000000 0.496071 19 1 0 -0.226581 -0.893630 -0.254584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.429365 0.000000 3 C 2.542880 1.355713 0.000000 4 C 3.258372 2.597126 1.530114 0.000000 5 C 3.393744 3.324523 2.695596 1.414141 0.000000 6 C 4.771472 4.707867 3.931603 2.447320 1.403291 7 C 5.772750 5.410482 4.359323 2.848274 2.434429 8 C 5.707743 5.012237 3.763132 2.466173 2.799353 9 C 4.616575 3.741179 2.433761 1.412781 2.396739 10 H 4.975556 3.849367 2.498768 2.128481 3.367228 11 H 6.696897 5.886496 4.574709 3.438627 3.884656 12 H 6.796072 6.489879 5.444599 3.934604 3.413901 13 H 5.233255 5.428369 4.831390 3.422358 2.148074 14 O 2.699020 3.212615 3.156818 2.421754 1.364620 15 H 3.521377 4.168870 4.105635 3.211096 1.906611 16 O 3.550643 2.160212 1.216046 2.354972 3.714111 17 H 1.090489 2.097529 2.933534 3.333806 3.212650 18 H 1.092548 1.990401 3.315155 4.267313 4.485986 19 H 1.090489 2.097529 2.933534 3.333806 3.212650 6 7 8 9 10 6 C 0.000000 7 C 1.386623 0.000000 8 C 2.397509 1.393626 0.000000 9 C 2.747451 2.399168 1.386902 0.000000 10 H 3.829147 3.382498 2.143334 1.081762 0.000000 11 H 3.388788 2.160775 1.085474 2.145801 2.469491 12 H 2.145483 1.086439 2.163644 3.392256 4.292781 13 H 1.089077 2.148872 3.387950 3.836453 4.918094 14 O 2.374357 3.656861 4.162752 3.667251 4.538634 15 H 2.352875 3.736973 4.532236 4.302611 5.263385 16 O 4.786402 4.915841 4.003600 2.623067 2.156883 17 H 4.503655 5.583788 5.664797 4.700642 5.179882 18 H 5.863343 6.855782 6.732089 5.575373 5.811589 19 H 4.503655 5.583788 5.664797 4.700642 5.179882 11 12 13 14 15 11 H 0.000000 12 H 2.508456 0.000000 13 H 4.295673 2.471586 0.000000 14 O 5.248219 4.519168 2.578445 0.000000 15 H 5.599744 4.418175 2.122893 0.969775 0.000000 16 O 4.576948 5.966077 5.777312 4.345992 5.278661 17 H 6.682988 6.558767 4.859390 2.378551 3.092452 18 H 7.691421 7.885162 6.300545 3.740456 4.497972 19 H 6.682988 6.558767 4.859390 2.378551 3.092452 16 17 18 19 16 O 0.000000 17 H 4.005255 0.000000 18 H 4.115101 1.783615 0.000000 19 H 4.005255 1.787260 1.783615 0.000000 Stoichiometry C8H8O3 Framework group CS[SG(C8H6O3),X(H2)] Deg. of freedom 34 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.261478 -1.957849 0.000000 2 8 0 2.426446 -0.538035 0.000000 3 6 0 1.527531 0.476810 0.000000 4 6 0 0.000000 0.387936 0.000000 5 6 0 -0.893730 -0.707984 0.000000 6 6 0 -2.281253 -0.498212 0.000000 7 6 0 -2.821311 0.778918 0.000000 8 6 0 -1.964875 1.878331 0.000000 9 6 0 -0.593724 1.669904 0.000000 10 1 0 0.081763 2.514847 0.000000 11 1 0 -2.359115 2.889681 0.000000 12 1 0 -3.899798 0.910124 0.000000 13 1 0 -2.938290 -1.366768 0.000000 14 8 0 -0.437300 -1.994009 0.000000 15 1 0 -1.202807 -2.589377 0.000000 16 8 0 2.027972 1.585108 0.000000 17 1 0 1.744395 -2.308871 0.893630 18 1 0 3.287819 -2.332397 0.000000 19 1 0 1.744395 -2.308871 -0.893630 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8892411 0.9262161 0.6239842 Standard basis: 6-31G(d) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 135 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 591.8132825871 Hartrees. NAtoms= 19 NActive= 19 NUniq= 18 SFac= 1.11D+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= 181 RedAO= T EigKep= 5.79D-04 NBF= 135 46 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 135 46 Initial guess from the checkpoint file: "/scratch/webmo-13362/200391/Gau-31505.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.000000 -0.002970 Ang= -0.34 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (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") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -535.310430932 A.U. after 11 cycles NFock= 11 Conv=0.87D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001158392 0.000000000 0.001366606 2 8 0.003272376 0.000000000 -0.001289090 3 6 -0.001411937 0.000000000 0.001555427 4 6 -0.000679034 0.000000000 -0.000078600 5 6 -0.000329764 0.000000000 0.000577830 6 6 -0.000201761 0.000000000 -0.000391253 7 6 0.000595311 0.000000000 -0.000432850 8 6 0.000339708 0.000000000 0.000762118 9 6 0.000923882 0.000000000 0.000035341 10 1 -0.000177279 0.000000000 0.000213683 11 1 0.000032165 0.000000000 0.000060596 12 1 0.000018378 0.000000000 -0.000130115 13 1 -0.000114802 0.000000000 -0.000197904 14 8 -0.001080255 0.000000000 0.000233927 15 1 -0.000119693 0.000000000 -0.000394020 16 8 -0.000727779 0.000000000 -0.000495812 17 1 0.000531061 -0.000230010 -0.000350323 18 1 -0.000243246 0.000000000 -0.000695238 19 1 0.000531061 0.000230010 -0.000350323 ------------------------------------------------------------------- Cartesian Forces: Max 0.003272376 RMS 0.000687802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005157526 RMS 0.001060977 Search for a local minimum. Step number 5 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 5 DE= -3.98D-04 DEPred=-3.80D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 4.83D-02 DXNew= 1.2512D+00 1.4475D-01 Trust test= 1.05D+00 RLast= 4.83D-02 DXMaxT set to 7.44D-01 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00279 0.00369 0.00369 0.00369 Eigenvalues --- 0.01255 0.01515 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.09676 Eigenvalues --- 0.10494 0.14908 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16280 0.17893 0.19276 Eigenvalues --- 0.22008 0.22797 0.24508 0.24995 0.25310 Eigenvalues --- 0.25902 0.28752 0.30692 0.32325 0.34788 Eigenvalues --- 0.34800 0.34811 0.34813 0.34813 0.34813 Eigenvalues --- 0.35037 0.35863 0.38231 0.38595 0.41434 Eigenvalues --- 0.41637 0.41744 0.43119 0.46276 0.85852 Eigenvalues --- 6.61334 RFO step: Lambda=-9.10485118D-05 EMin= 2.36824121D-03 Quartic linear search produced a step of 0.06284. Iteration 1 RMS(Cart)= 0.00390450 RMS(Int)= 0.00001037 Iteration 2 RMS(Cart)= 0.00001953 RMS(Int)= 0.00000300 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000300 ClnCor: largest displacement from symmetrization is 4.39D-11 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70111 0.00015 -0.00041 -0.00183 -0.00224 2.69887 R2 2.06073 0.00012 -0.00010 0.00038 0.00028 2.06101 R3 2.06462 0.00012 0.00009 0.00059 0.00067 2.06529 R4 2.06073 0.00012 -0.00010 0.00038 0.00028 2.06101 R5 2.56193 -0.00237 -0.00012 -0.00593 -0.00605 2.55588 R6 2.89150 -0.00080 0.00008 0.00169 0.00177 2.89327 R7 2.29799 -0.00056 0.00079 -0.00032 0.00047 2.29846 R8 2.67234 -0.00075 0.00007 0.00026 0.00033 2.67267 R9 2.66977 0.00087 -0.00005 0.00265 0.00261 2.67238 R10 2.65184 0.00013 -0.00004 0.00033 0.00029 2.65212 R11 2.57876 0.00102 0.00117 0.00218 0.00336 2.58211 R12 2.62034 0.00084 -0.00035 0.00092 0.00056 2.62090 R13 2.05806 0.00018 0.00004 0.00056 0.00059 2.05865 R14 2.63357 0.00129 -0.00004 0.00215 0.00211 2.63568 R15 2.05307 0.00007 -0.00005 0.00014 0.00009 2.05316 R16 2.62087 0.00062 -0.00027 0.00088 0.00061 2.62147 R17 2.05125 0.00006 -0.00006 0.00010 0.00005 2.05130 R18 2.04423 0.00024 -0.00007 0.00061 0.00054 2.04478 R19 1.83261 0.00032 0.00064 0.00160 0.00224 1.83485 A1 1.95462 -0.00029 0.00066 -0.00249 -0.00184 1.95278 A2 1.80504 0.00148 -0.00078 0.00891 0.00812 1.81316 A3 1.95462 -0.00029 0.00066 -0.00249 -0.00184 1.95278 A4 1.91250 -0.00001 -0.00008 0.00071 0.00063 1.91312 A5 1.92099 -0.00074 -0.00041 -0.00443 -0.00486 1.91614 A6 1.91250 -0.00001 -0.00008 0.00071 0.00063 1.91312 A7 2.30103 -0.00142 0.00116 0.01002 0.01118 2.31220 A8 2.23758 -0.00516 -0.00104 -0.00430 -0.00534 2.23223 A9 1.99256 0.00181 0.00104 -0.00078 0.00026 1.99282 A10 2.05305 0.00335 0.00000 0.00508 0.00508 2.05813 A11 2.31304 -0.00421 0.00027 -0.00231 -0.00204 2.31100 A12 1.94640 0.00361 -0.00004 0.00390 0.00386 1.95026 A13 2.02375 0.00060 -0.00023 -0.00159 -0.00182 2.02193 A14 2.10487 0.00026 -0.00012 0.00101 0.00089 2.10576 A15 2.11642 -0.00122 0.00007 0.00104 0.00111 2.11753 A16 2.06189 0.00096 0.00005 -0.00205 -0.00200 2.05990 A17 2.12091 -0.00024 0.00024 0.00059 0.00083 2.12174 A18 2.06838 -0.00003 -0.00037 -0.00153 -0.00190 2.06648 A19 2.09390 0.00027 0.00013 0.00093 0.00107 2.09497 A20 2.07973 0.00004 -0.00007 -0.00055 -0.00062 2.07911 A21 2.09192 -0.00014 -0.00015 -0.00074 -0.00089 2.09103 A22 2.11153 0.00010 0.00022 0.00129 0.00151 2.11304 A23 2.08174 -0.00016 -0.00013 -0.00069 -0.00082 2.08093 A24 2.10810 0.00010 0.00016 0.00061 0.00077 2.10887 A25 2.09335 0.00005 -0.00003 0.00007 0.00005 2.09339 A26 2.15537 -0.00051 0.00031 0.00123 0.00153 2.15691 A27 2.03347 0.00011 -0.00051 -0.00204 -0.00256 2.03091 A28 2.09435 0.00040 0.00021 0.00082 0.00103 2.09537 A29 1.89077 0.00048 -0.00044 0.00161 0.00118 1.89195 D1 -1.08388 0.00071 -0.00022 0.00483 0.00459 -1.07929 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.08388 -0.00071 0.00022 -0.00483 -0.00459 1.07929 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.005158 0.000450 NO RMS Force 0.001061 0.000300 NO Maximum Displacement 0.016999 0.001800 NO RMS Displacement 0.003899 0.001200 NO Predicted change in Energy=-4.674144D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.500120 0.000000 0.306816 2 8 0 0.071775 0.000000 1.615493 3 6 0 1.351565 0.000000 2.053015 4 6 0 2.632276 0.000000 1.214030 5 6 0 2.857956 0.000000 -0.182163 6 6 0 4.164020 0.000000 -0.695828 7 6 0 5.272190 0.000000 0.138142 8 6 0 5.081950 0.000000 1.519847 9 6 0 3.790268 0.000000 2.025759 10 1 0 3.627208 0.000000 3.095452 11 1 0 5.929477 0.000000 2.198084 12 1 0 6.270602 0.000000 -0.290375 13 1 0 4.295484 0.000000 -1.777257 14 8 0 1.819055 0.000000 -1.069699 15 1 0 2.184460 0.000000 -1.969276 16 8 0 1.464048 0.000000 3.264095 17 1 0 -0.225247 0.892231 -0.256974 18 1 0 -1.577340 0.000000 0.491312 19 1 0 -0.225247 -0.892231 -0.256974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428181 0.000000 3 C 2.545182 1.352512 0.000000 4 C 3.261126 2.591783 1.531050 0.000000 5 C 3.393490 3.315776 2.695410 1.414315 0.000000 6 C 4.770691 4.699859 3.932689 2.448224 1.403444 7 C 5.774774 5.406190 4.363260 2.850734 2.435389 8 C 5.712350 5.011087 3.768293 2.468689 2.800532 9 C 4.621926 3.741058 2.438856 1.414160 2.396690 10 H 4.981097 3.851154 2.503043 2.128294 3.366676 11 H 6.701985 5.886602 4.580209 3.440915 3.885847 12 H 6.797008 6.485198 5.448707 3.937087 3.414361 13 H 5.228879 5.417607 4.830905 3.422581 2.147280 14 O 2.696918 3.203629 3.157513 2.424200 1.366395 15 H 3.519597 4.161010 4.107619 3.214651 1.909809 16 O 3.550135 2.157849 1.216292 2.359559 3.717482 17 H 1.090637 2.095335 2.935721 3.335471 3.210578 18 H 1.092905 1.995836 3.319247 4.271205 4.486137 19 H 1.090637 2.095335 2.935721 3.335471 3.210578 6 7 8 9 10 6 C 0.000000 7 C 1.386920 0.000000 8 C 2.398293 1.394740 0.000000 9 C 2.747130 2.399831 1.387223 0.000000 10 H 3.829095 3.384028 2.144482 1.082049 0.000000 11 H 3.389921 2.162264 1.085499 2.146138 2.470973 12 H 2.145246 1.086487 2.165594 3.393602 4.295504 13 H 1.089390 2.150049 3.389605 3.836427 4.918321 14 O 2.374582 3.658281 4.165600 3.669815 4.540693 15 H 2.353790 3.738354 4.535353 4.305685 5.266212 16 O 4.792790 4.926817 4.016418 2.635294 2.169724 17 H 4.500481 5.583369 5.667407 4.704392 5.184230 18 H 5.862808 6.858629 6.738251 5.582629 5.819697 19 H 4.500481 5.583369 5.667407 4.704392 5.184230 11 12 13 14 15 11 H 0.000000 12 H 2.511731 0.000000 13 H 4.298054 2.472228 0.000000 14 O 5.251092 4.519250 2.575527 0.000000 15 H 5.602860 4.417609 2.119739 0.970958 0.000000 16 O 4.590907 5.978061 5.782063 4.348309 5.282723 17 H 6.686105 6.556924 4.852251 2.373977 3.087838 18 H 7.698400 7.886776 6.295750 3.737948 4.495067 19 H 6.686105 6.556924 4.852251 2.373977 3.087838 16 17 18 19 16 O 0.000000 17 H 4.005960 0.000000 18 H 4.115625 1.784422 0.000000 19 H 4.005960 1.784462 1.784422 0.000000 Stoichiometry C8H8O3 Framework group CS[SG(C8H6O3),X(H2)] Deg. of freedom 34 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.265723 -1.954537 0.000000 2 8 0 2.420800 -0.534800 0.000000 3 6 0 1.528372 0.481498 0.000000 4 6 0 0.000000 0.390979 0.000000 5 6 0 -0.890459 -0.707825 0.000000 6 6 0 -2.278955 -0.503539 0.000000 7 6 0 -2.825256 0.771257 0.000000 8 6 0 -1.972747 1.875126 0.000000 9 6 0 -0.600584 1.671271 0.000000 10 1 0 0.073101 2.518017 0.000000 11 1 0 -2.370447 2.885147 0.000000 12 1 0 -3.904520 0.896326 0.000000 13 1 0 -2.931073 -1.376186 0.000000 14 8 0 -0.430897 -1.994619 0.000000 15 1 0 -1.195458 -2.593122 0.000000 16 8 0 2.033394 1.587988 0.000000 17 1 0 1.746768 -2.306815 0.892231 18 1 0 3.291931 -2.330488 0.000000 19 1 0 1.746768 -2.306815 -0.892231 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8882038 0.9255183 0.6235466 Standard basis: 6-31G(d) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 135 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 591.6624368075 Hartrees. NAtoms= 19 NActive= 19 NUniq= 18 SFac= 1.11D+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= 181 RedAO= T EigKep= 5.81D-04 NBF= 135 46 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 135 46 Initial guess from the checkpoint file: "/scratch/webmo-13362/200391/Gau-31505.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001009 Ang= -0.12 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (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") 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) = -535.310476066 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001417 0.000000000 -0.000151314 2 8 0.000111873 0.000000000 -0.000688358 3 6 0.000222619 0.000000000 0.001170636 4 6 0.000145583 0.000000000 0.000312277 5 6 -0.001027890 0.000000000 -0.000340585 6 6 -0.000119163 0.000000000 -0.000294847 7 6 0.000105182 0.000000000 0.000050098 8 6 -0.000042985 0.000000000 0.000041294 9 6 -0.000374814 0.000000000 0.000028379 10 1 -0.000086690 0.000000000 0.000233388 11 1 0.000020079 0.000000000 -0.000001769 12 1 0.000031118 0.000000000 0.000042614 13 1 0.000059525 0.000000000 0.000043461 14 8 0.000002818 0.000000000 0.000246740 15 1 -0.000327925 0.000000000 0.000788735 16 8 0.000669736 0.000000000 -0.000961131 17 1 0.000196654 -0.000130118 -0.000273630 18 1 0.000219044 0.000000000 0.000027642 19 1 0.000196654 0.000130118 -0.000273630 ------------------------------------------------------------------- Cartesian Forces: Max 0.001170636 RMS 0.000325069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003447848 RMS 0.000767261 Search for a local minimum. Step number 6 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -4.51D-05 DEPred=-4.67D-05 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 2.11D-02 DXNew= 1.2512D+00 6.3154D-02 Trust test= 9.66D-01 RLast= 2.11D-02 DXMaxT set to 7.44D-01 ITU= 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00279 0.00369 0.00369 0.00369 Eigenvalues --- 0.01254 0.01515 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.09280 Eigenvalues --- 0.10448 0.13522 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16022 0.16296 0.17404 0.18187 Eigenvalues --- 0.22009 0.22592 0.24558 0.25061 0.25116 Eigenvalues --- 0.27237 0.29789 0.32126 0.34509 0.34748 Eigenvalues --- 0.34804 0.34811 0.34813 0.34813 0.34974 Eigenvalues --- 0.35360 0.36578 0.38458 0.39864 0.41541 Eigenvalues --- 0.41675 0.42261 0.43622 0.48502 0.85983 Eigenvalues --- 6.00378 RFO step: Lambda=-2.33721111D-05 EMin= 2.36824121D-03 Quartic linear search produced a step of -0.01810. Iteration 1 RMS(Cart)= 0.00201957 RMS(Int)= 0.00000140 Iteration 2 RMS(Cart)= 0.00000264 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 2.78D-11 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69887 0.00036 0.00004 -0.00061 -0.00057 2.69830 R2 2.06101 0.00008 -0.00001 0.00041 0.00040 2.06141 R3 2.06529 -0.00021 -0.00001 -0.00031 -0.00032 2.06497 R4 2.06101 0.00008 -0.00001 0.00041 0.00040 2.06141 R5 2.55588 -0.00025 0.00011 0.00003 0.00014 2.55602 R6 2.89327 -0.00197 -0.00003 -0.00274 -0.00278 2.89049 R7 2.29846 -0.00089 -0.00001 -0.00037 -0.00038 2.29808 R8 2.67267 -0.00115 -0.00001 -0.00084 -0.00085 2.67182 R9 2.67238 -0.00052 -0.00005 -0.00006 -0.00011 2.67227 R10 2.65212 0.00002 -0.00001 0.00047 0.00047 2.65259 R11 2.58211 -0.00042 -0.00006 -0.00054 -0.00060 2.58151 R12 2.62090 0.00047 -0.00001 0.00084 0.00083 2.62173 R13 2.05865 -0.00003 -0.00001 0.00008 0.00007 2.05872 R14 2.63568 0.00043 -0.00004 0.00102 0.00098 2.63666 R15 2.05316 0.00001 0.00000 0.00006 0.00006 2.05322 R16 2.62147 0.00008 -0.00001 0.00019 0.00017 2.62165 R17 2.05130 0.00001 0.00000 0.00005 0.00005 2.05134 R18 2.04478 0.00024 -0.00001 0.00084 0.00083 2.04561 R19 1.83485 -0.00086 -0.00004 -0.00052 -0.00056 1.83429 A1 1.95278 0.00012 0.00003 -0.00006 -0.00003 1.95275 A2 1.81316 -0.00003 -0.00015 0.00125 0.00110 1.81426 A3 1.95278 0.00012 0.00003 -0.00006 -0.00003 1.95275 A4 1.91312 0.00012 -0.00001 0.00035 0.00033 1.91346 A5 1.91614 -0.00042 0.00009 -0.00163 -0.00154 1.91460 A6 1.91312 0.00012 -0.00001 0.00035 0.00033 1.91346 A7 2.31220 -0.00221 -0.00020 0.00495 0.00475 2.31695 A8 2.23223 -0.00345 0.00010 -0.00253 -0.00243 2.22980 A9 1.99282 0.00260 0.00000 0.00447 0.00447 1.99729 A10 2.05813 0.00085 -0.00009 -0.00195 -0.00204 2.05609 A11 2.31100 -0.00280 0.00004 -0.00110 -0.00106 2.30993 A12 1.95026 0.00166 -0.00007 -0.00017 -0.00024 1.95003 A13 2.02193 0.00114 0.00003 0.00127 0.00130 2.02322 A14 2.10576 -0.00013 -0.00002 -0.00037 -0.00038 2.10538 A15 2.11753 -0.00124 -0.00002 -0.00014 -0.00016 2.11737 A16 2.05990 0.00137 0.00004 0.00051 0.00054 2.06044 A17 2.12174 -0.00044 -0.00002 -0.00034 -0.00036 2.12138 A18 2.06648 0.00028 0.00003 0.00012 0.00015 2.06663 A19 2.09497 0.00016 -0.00002 0.00023 0.00021 2.09517 A20 2.07911 0.00016 0.00001 0.00024 0.00026 2.07937 A21 2.09103 -0.00003 0.00002 -0.00019 -0.00018 2.09085 A22 2.11304 -0.00013 -0.00003 -0.00005 -0.00008 2.11296 A23 2.08093 -0.00002 0.00001 -0.00024 -0.00023 2.08070 A24 2.10887 -0.00001 -0.00001 0.00012 0.00010 2.10897 A25 2.09339 0.00003 0.00000 0.00013 0.00012 2.09352 A26 2.15691 -0.00071 -0.00003 -0.00056 -0.00059 2.15632 A27 2.03091 0.00031 0.00005 -0.00057 -0.00052 2.03038 A28 2.09537 0.00040 -0.00002 0.00113 0.00111 2.09648 A29 1.89195 0.00002 -0.00002 0.00078 0.00075 1.89270 D1 -1.07929 0.00018 -0.00008 0.00111 0.00103 -1.07826 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.07929 -0.00018 0.00008 -0.00111 -0.00103 1.07826 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003448 0.000450 NO RMS Force 0.000767 0.000300 NO Maximum Displacement 0.007825 0.001800 NO RMS Displacement 0.002019 0.001200 NO Predicted change in Energy=-1.171804D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.500145 0.000000 0.305183 2 8 0 0.074573 0.000000 1.612291 3 6 0 1.353337 0.000000 2.053030 4 6 0 2.632874 0.000000 1.214936 5 6 0 2.857091 0.000000 -0.181039 6 6 0 4.163069 0.000000 -0.695599 7 6 0 5.271803 0.000000 0.138352 8 6 0 5.082198 0.000000 1.520667 9 6 0 3.790575 0.000000 2.026981 10 1 0 3.626565 0.000000 3.096974 11 1 0 5.930022 0.000000 2.198572 12 1 0 6.270058 0.000000 -0.290608 13 1 0 4.294036 0.000000 -1.777124 14 8 0 1.817406 0.000000 -1.067165 15 1 0 2.180979 0.000000 -1.967165 16 8 0 1.468189 0.000000 3.263685 17 1 0 -0.225633 0.891921 -0.259682 18 1 0 -1.576984 0.000000 0.490893 19 1 0 -0.225633 -0.891921 -0.259682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427877 0.000000 3 C 2.547620 1.352586 0.000000 4 C 3.262432 2.588976 1.529581 0.000000 5 C 3.392263 3.310354 2.693018 1.413867 0.000000 6 C 4.769395 4.694908 3.930593 2.447782 1.403691 7 C 5.774359 5.402194 4.361235 2.850084 2.435743 8 C 5.713139 5.008463 3.766672 2.468331 2.801232 9 C 4.623297 3.739070 2.437378 1.414104 2.397237 10 H 4.982353 3.849797 2.501477 2.128260 3.367115 11 H 6.703132 5.884728 4.578999 3.440745 3.886574 12 H 6.796368 6.481132 5.446723 3.936467 3.414725 13 H 5.226871 5.412210 4.828851 3.422263 2.147626 14 O 2.693396 3.196397 3.154518 2.423422 1.366077 15 H 3.514540 4.153247 4.104505 3.214028 1.909810 16 O 3.553460 2.160849 1.216090 2.356664 3.714186 17 H 1.090850 2.095216 2.938929 3.337826 3.210124 18 H 1.092735 1.996290 3.320701 4.271668 4.484698 19 H 1.090850 2.095216 2.938929 3.337826 3.210124 6 7 8 9 10 6 C 0.000000 7 C 1.387360 0.000000 8 C 2.399298 1.395258 0.000000 9 C 2.747944 2.400199 1.387315 0.000000 10 H 3.830333 3.385300 2.145603 1.082490 0.000000 11 H 3.390922 2.162813 1.085524 2.146317 2.472457 12 H 2.145559 1.086517 2.166040 3.393973 4.296949 13 H 1.089426 2.150599 3.390667 3.837277 4.919589 14 O 2.374910 3.658706 4.166022 3.669760 4.540167 15 H 2.354901 3.739839 4.536744 4.306275 5.266425 16 O 4.789395 4.922925 4.012377 2.631143 2.164805 17 H 4.499583 5.583525 5.669059 4.706833 5.186723 18 H 5.861396 6.857855 6.738333 5.583033 5.819673 19 H 4.499583 5.583525 5.669059 4.706833 5.186723 11 12 13 14 15 11 H 0.000000 12 H 2.512298 0.000000 13 H 4.299141 2.472730 0.000000 14 O 5.251538 4.519862 2.576381 0.000000 15 H 5.604346 4.419436 2.121586 0.970662 0.000000 16 O 4.587202 5.974190 5.778856 4.344907 5.279192 17 H 6.688096 6.556713 4.850316 2.370983 3.082662 18 H 7.698787 7.885862 6.293868 3.734893 4.490471 19 H 6.688096 6.556713 4.850316 2.370983 3.082662 16 17 18 19 16 O 0.000000 17 H 4.009822 0.000000 18 H 4.118429 1.784667 0.000000 19 H 4.009822 1.783843 1.784667 0.000000 Stoichiometry C8H8O3 Framework group CS[SG(C8H6O3),X(H2)] Deg. of freedom 34 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.266964 -1.954397 0.000000 2 8 0 2.417624 -0.534490 0.000000 3 6 0 1.526836 0.483343 0.000000 4 6 0 0.000000 0.391735 0.000000 5 6 0 -0.888162 -0.708351 0.000000 6 6 0 -2.277197 -0.506045 0.000000 7 6 0 -2.825064 0.768556 0.000000 8 6 0 -1.973727 1.873984 0.000000 9 6 0 -0.601245 1.671655 0.000000 10 1 0 0.072705 2.518753 0.000000 11 1 0 -2.372694 2.883531 0.000000 12 1 0 -3.904516 0.892260 0.000000 13 1 0 -2.928202 -1.379569 0.000000 14 8 0 -0.426142 -1.993926 0.000000 15 1 0 -1.188822 -2.594346 0.000000 16 8 0 2.028664 1.591064 0.000000 17 1 0 1.748083 -2.308221 0.891921 18 1 0 3.293758 -2.328247 0.000000 19 1 0 1.748083 -2.308221 -0.891921 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8881770 0.9265852 0.6240260 Standard basis: 6-31G(d) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 135 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 591.7945099696 Hartrees. NAtoms= 19 NActive= 19 NUniq= 18 SFac= 1.11D+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= 181 RedAO= T EigKep= 5.82D-04 NBF= 135 46 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 135 46 Initial guess from the checkpoint file: "/scratch/webmo-13362/200391/Gau-31505.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000460 Ang= -0.05 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (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") 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) = -535.310488201 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000445518 0.000000000 -0.000594358 2 8 -0.000018742 0.000000000 0.000627458 3 6 0.000422773 0.000000000 0.000303207 4 6 0.000387128 0.000000000 0.000200852 5 6 -0.000432949 0.000000000 -0.000453290 6 6 0.000009777 0.000000000 -0.000004543 7 6 -0.000206796 0.000000000 0.000167455 8 6 -0.000122119 0.000000000 -0.000281856 9 6 -0.000082318 0.000000000 0.000032846 10 1 0.000096860 0.000000000 -0.000120799 11 1 0.000022386 0.000000000 -0.000037877 12 1 0.000012561 0.000000000 0.000057751 13 1 0.000076120 0.000000000 0.000076981 14 8 -0.000163948 0.000000000 0.000286381 15 1 -0.000159276 0.000000000 0.000556828 16 8 -0.000596532 0.000000000 -0.000700045 17 1 0.000082460 -0.000185895 -0.000138650 18 1 0.000144639 0.000000000 0.000160308 19 1 0.000082460 0.000185895 -0.000138650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000700045 RMS 0.000246800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002495347 RMS 0.000609030 Search for a local minimum. Step number 7 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -1.21D-05 DEPred=-1.17D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 8.79D-03 DXNew= 1.2512D+00 2.6368D-02 Trust test= 1.04D+00 RLast= 8.79D-03 DXMaxT set to 7.44D-01 ITU= 1 1 1 1 1 0 0 Eigenvalues --- 0.00237 0.00279 0.00369 0.00369 0.00369 Eigenvalues --- 0.01255 0.01515 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.09834 Eigenvalues --- 0.10440 0.12669 0.16000 0.16000 0.16002 Eigenvalues --- 0.16010 0.16018 0.16408 0.16788 0.19062 Eigenvalues --- 0.22006 0.22261 0.24508 0.24738 0.25469 Eigenvalues --- 0.27561 0.30589 0.32229 0.34483 0.34803 Eigenvalues --- 0.34811 0.34813 0.34813 0.34884 0.34998 Eigenvalues --- 0.35216 0.37781 0.38757 0.41415 0.41611 Eigenvalues --- 0.41896 0.42653 0.48224 0.50955 0.84824 Eigenvalues --- 4.32739 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.63354528D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.06445 -0.06445 Iteration 1 RMS(Cart)= 0.00209797 RMS(Int)= 0.00000127 Iteration 2 RMS(Cart)= 0.00000222 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 2.72D-11 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69830 0.00033 -0.00004 -0.00007 -0.00011 2.69819 R2 2.06141 -0.00006 0.00003 0.00010 0.00013 2.06153 R3 2.06497 -0.00011 -0.00002 -0.00033 -0.00035 2.06462 R4 2.06141 -0.00006 0.00003 0.00010 0.00013 2.06153 R5 2.55602 -0.00067 0.00001 0.00004 0.00004 2.55606 R6 2.89049 -0.00073 -0.00018 -0.00031 -0.00049 2.89000 R7 2.29808 -0.00075 -0.00002 -0.00032 -0.00034 2.29773 R8 2.67182 -0.00073 -0.00005 -0.00039 -0.00045 2.67137 R9 2.67227 -0.00030 -0.00001 -0.00003 -0.00004 2.67223 R10 2.65259 -0.00014 0.00003 0.00028 0.00031 2.65290 R11 2.58151 -0.00030 -0.00004 -0.00058 -0.00062 2.58089 R12 2.62173 -0.00003 0.00005 0.00001 0.00006 2.62179 R13 2.05872 -0.00007 0.00000 -0.00010 -0.00009 2.05863 R14 2.63666 -0.00008 0.00006 -0.00008 -0.00002 2.63664 R15 2.05322 -0.00001 0.00000 0.00001 0.00002 2.05324 R16 2.62165 -0.00004 0.00001 0.00002 0.00003 2.62168 R17 2.05134 -0.00001 0.00000 0.00002 0.00002 2.05136 R18 2.04561 -0.00014 0.00005 0.00000 0.00006 2.04567 R19 1.83429 -0.00058 -0.00004 -0.00037 -0.00041 1.83388 A1 1.95275 0.00015 0.00000 0.00056 0.00056 1.95331 A2 1.81426 -0.00026 0.00007 -0.00124 -0.00117 1.81309 A3 1.95275 0.00015 0.00000 0.00056 0.00056 1.95331 A4 1.91346 0.00013 0.00002 0.00024 0.00026 1.91372 A5 1.91460 -0.00028 -0.00010 -0.00039 -0.00049 1.91411 A6 1.91346 0.00013 0.00002 0.00024 0.00026 1.91372 A7 2.31695 -0.00226 0.00031 0.00236 0.00266 2.31961 A8 2.22980 -0.00242 -0.00016 -0.00071 -0.00086 2.22894 A9 1.99729 0.00061 0.00029 -0.00059 -0.00030 1.99699 A10 2.05609 0.00181 -0.00013 0.00129 0.00116 2.05725 A11 2.30993 -0.00250 -0.00007 -0.00217 -0.00224 2.30769 A12 1.95003 0.00195 -0.00002 0.00166 0.00165 1.95167 A13 2.02322 0.00054 0.00008 0.00051 0.00060 2.02382 A14 2.10538 0.00003 -0.00002 0.00002 0.00000 2.10538 A15 2.11737 -0.00107 -0.00001 -0.00057 -0.00058 2.11679 A16 2.06044 0.00104 0.00003 0.00054 0.00058 2.06101 A17 2.12138 -0.00031 -0.00002 -0.00043 -0.00045 2.12093 A18 2.06663 0.00024 0.00001 0.00062 0.00063 2.06726 A19 2.09517 0.00007 0.00001 -0.00019 -0.00018 2.09499 A20 2.07937 0.00015 0.00002 0.00025 0.00027 2.07964 A21 2.09085 -0.00002 -0.00001 0.00010 0.00009 2.09094 A22 2.11296 -0.00013 -0.00001 -0.00035 -0.00036 2.11261 A23 2.08070 0.00009 -0.00001 0.00021 0.00020 2.08090 A24 2.10897 -0.00009 0.00001 -0.00041 -0.00040 2.10857 A25 2.09352 0.00000 0.00001 0.00019 0.00020 2.09372 A26 2.15632 -0.00050 -0.00004 -0.00057 -0.00061 2.15571 A27 2.03038 0.00033 -0.00003 0.00038 0.00034 2.03072 A28 2.09648 0.00017 0.00007 0.00020 0.00027 2.09675 A29 1.89270 -0.00011 0.00005 0.00060 0.00065 1.89335 D1 -1.07826 0.00007 0.00007 -0.00016 -0.00010 -1.07836 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.07826 -0.00007 -0.00007 0.00016 0.00010 1.07836 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002495 0.000450 NO RMS Force 0.000609 0.000300 NO Maximum Displacement 0.006819 0.001800 NO RMS Displacement 0.002098 0.001200 NO Predicted change in Energy=-5.547751D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.499645 0.000000 0.302942 2 8 0 0.075817 0.000000 1.609661 3 6 0 1.353685 0.000000 2.053061 4 6 0 2.634024 0.000000 1.216659 5 6 0 2.856767 0.000000 -0.179312 6 6 0 4.162365 0.000000 -0.695275 7 6 0 5.271607 0.000000 0.138057 8 6 0 5.083170 0.000000 1.520524 9 6 0 3.792061 0.000000 2.028192 10 1 0 3.628876 0.000000 3.098342 11 1 0 5.931848 0.000000 2.197379 12 1 0 6.269661 0.000000 -0.291393 13 1 0 4.292897 0.000000 -1.776805 14 8 0 1.815909 0.000000 -1.063557 15 1 0 2.177372 0.000000 -1.964172 16 8 0 1.465646 0.000000 3.263803 17 1 0 -0.225855 0.891823 -0.262560 18 1 0 -1.575971 0.000000 0.490512 19 1 0 -0.225855 -0.891823 -0.262560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.427820 0.000000 3 C 2.549068 1.352609 0.000000 4 C 3.264163 2.588218 1.529325 0.000000 5 C 3.390880 3.306676 2.691234 1.413630 0.000000 6 C 4.767681 4.691760 3.929635 2.447718 1.403854 7 C 5.773606 5.400171 4.360888 2.849601 2.435605 8 C 5.714047 5.008147 3.767314 2.467924 2.801127 9 C 4.625498 3.739738 2.438503 1.414085 2.397468 10 H 4.985875 3.852324 2.503818 2.128487 3.367368 11 H 6.704699 5.885449 4.580437 3.440560 3.886487 12 H 6.795347 6.479021 5.446401 3.935998 3.414734 13 H 5.224347 5.408504 4.827715 3.422380 2.148128 14 O 2.688700 3.189672 3.150707 2.422539 1.365750 15 H 3.508023 4.145939 4.100807 3.213443 1.909791 16 O 3.553741 2.160513 1.215908 2.357097 3.713524 17 H 1.090917 2.095606 2.941495 3.341009 3.210114 18 H 1.092548 1.995219 3.320308 4.272160 4.483060 19 H 1.090917 2.095606 2.941495 3.341009 3.210114 6 7 8 9 10 6 C 0.000000 7 C 1.387393 0.000000 8 C 2.399509 1.395250 0.000000 9 C 2.748527 2.400347 1.387332 0.000000 10 H 3.830945 3.385535 2.145805 1.082520 0.000000 11 H 3.390946 2.162574 1.085535 2.146465 2.472936 12 H 2.145651 1.086527 2.165826 3.393962 4.296981 13 H 1.089378 2.150481 3.390709 3.837817 4.920160 14 O 2.375182 3.658650 4.165629 3.669345 4.539631 15 H 2.355907 3.740809 4.537264 4.306529 5.266489 16 O 4.790260 4.925000 4.015657 2.634187 2.169548 17 H 4.498785 5.583719 5.671021 4.710259 5.191334 18 H 5.859573 6.856642 6.738330 5.583927 5.821616 19 H 4.498785 5.583719 5.671021 4.710259 5.191334 11 12 13 14 15 11 H 0.000000 12 H 2.511594 0.000000 13 H 4.298871 2.472660 0.000000 14 O 5.251158 4.520193 2.577633 0.000000 15 H 5.604872 4.420975 2.123806 0.970445 0.000000 16 O 4.591755 5.976452 5.779366 4.341512 5.276199 17 H 6.690586 6.556516 4.848443 2.367645 3.076740 18 H 7.699399 7.884499 6.291609 3.730949 4.484759 19 H 6.690586 6.556516 4.848443 2.367645 3.076740 16 17 18 19 16 O 0.000000 17 H 4.011454 0.000000 18 H 4.116137 1.784735 0.000000 19 H 4.011454 1.783645 1.784735 0.000000 Stoichiometry C8H8O3 Framework group CS[SG(C8H6O3),X(H2)] Deg. of freedom 34 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.263775 -1.958000 0.000000 2 8 0 2.414672 -0.538175 0.000000 3 6 0 1.526757 0.482196 0.000000 4 6 0 0.000000 0.393613 0.000000 5 6 0 -0.887715 -0.706529 0.000000 6 6 0 -2.276967 -0.504576 0.000000 7 6 0 -2.824613 0.770156 0.000000 8 6 0 -1.973377 1.875651 0.000000 9 6 0 -0.600821 1.673711 0.000000 10 1 0 0.073134 2.520844 0.000000 11 1 0 -2.372841 2.885015 0.000000 12 1 0 -3.904041 0.894154 0.000000 13 1 0 -2.928257 -1.377826 0.000000 14 8 0 -0.424717 -1.991405 0.000000 15 1 0 -1.186329 -2.592830 0.000000 16 8 0 2.031977 1.588173 0.000000 17 1 0 1.744936 -2.312342 0.891823 18 1 0 3.290766 -2.330759 0.000000 19 1 0 1.744936 -2.312342 -0.891823 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8892520 0.9266800 0.6241859 Standard basis: 6-31G(d) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 135 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 591.8561655498 Hartrees. NAtoms= 19 NActive= 19 NUniq= 18 SFac= 1.11D+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= 181 RedAO= T EigKep= 5.82D-04 NBF= 135 46 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 135 46 Initial guess from the checkpoint file: "/scratch/webmo-13362/200391/Gau-31505.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000450 Ang= 0.05 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (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") 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) = -535.310496468 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000433353 0.000000000 -0.000608333 2 8 -0.000073623 0.000000000 0.000702159 3 6 0.000352423 0.000000000 0.000011685 4 6 0.000271465 0.000000000 0.000258602 5 6 -0.000057735 0.000000000 -0.000504794 6 6 -0.000055725 0.000000000 0.000110459 7 6 -0.000214670 0.000000000 0.000141733 8 6 -0.000089137 0.000000000 -0.000210342 9 6 -0.000219461 0.000000000 0.000006416 10 1 0.000057709 0.000000000 -0.000103935 11 1 0.000000584 0.000000000 -0.000017635 12 1 -0.000000496 0.000000000 0.000042506 13 1 0.000025717 0.000000000 0.000047553 14 8 -0.000222943 0.000000000 0.000229485 15 1 -0.000032179 0.000000000 0.000380172 16 8 -0.000263379 0.000000000 -0.000469593 17 1 0.000048552 -0.000200709 -0.000045976 18 1 -0.000009006 0.000000000 0.000075814 19 1 0.000048552 0.000200709 -0.000045976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000702159 RMS 0.000205775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001840088 RMS 0.000399512 Search for a local minimum. Step number 8 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 DE= -8.27D-06 DEPred=-5.55D-06 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 4.89D-03 DXNew= 1.2512D+00 1.4661D-02 Trust test= 1.49D+00 RLast= 4.89D-03 DXMaxT set to 7.44D-01 ITU= 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00237 0.00279 0.00369 0.00369 0.00369 Eigenvalues --- 0.01255 0.01515 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.09729 Eigenvalues --- 0.10444 0.14777 0.15798 0.16000 0.16001 Eigenvalues --- 0.16003 0.16026 0.16530 0.17375 0.19484 Eigenvalues --- 0.20945 0.22068 0.23792 0.24761 0.25668 Eigenvalues --- 0.27195 0.30567 0.32750 0.34577 0.34803 Eigenvalues --- 0.34809 0.34813 0.34813 0.34916 0.35159 Eigenvalues --- 0.35682 0.37657 0.38744 0.41305 0.41696 Eigenvalues --- 0.42341 0.42817 0.50635 0.52112 0.83920 Eigenvalues --- 2.30483 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-9.92601627D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.79061 -0.73486 -0.05575 Iteration 1 RMS(Cart)= 0.00202088 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 3.26D-11 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69819 0.00035 -0.00012 0.00091 0.00079 2.69898 R2 2.06153 -0.00013 0.00012 -0.00038 -0.00025 2.06128 R3 2.06462 0.00002 -0.00030 0.00026 -0.00003 2.06458 R4 2.06153 -0.00013 0.00012 -0.00038 -0.00025 2.06128 R5 2.55606 -0.00045 0.00004 0.00027 0.00031 2.55637 R6 2.89000 -0.00065 -0.00054 -0.00075 -0.00129 2.88872 R7 2.29773 -0.00049 -0.00029 -0.00024 -0.00054 2.29720 R8 2.67137 -0.00042 -0.00040 0.00011 -0.00029 2.67109 R9 2.67223 -0.00039 -0.00003 -0.00074 -0.00077 2.67146 R10 2.65290 -0.00026 0.00027 -0.00048 -0.00021 2.65268 R11 2.58089 -0.00020 -0.00052 -0.00038 -0.00090 2.58000 R12 2.62179 -0.00007 0.00010 -0.00013 -0.00003 2.62176 R13 2.05863 -0.00004 -0.00007 -0.00007 -0.00014 2.05848 R14 2.63664 -0.00010 0.00004 -0.00031 -0.00027 2.63637 R15 2.05324 -0.00002 0.00002 -0.00002 -0.00001 2.05323 R16 2.62168 -0.00009 0.00003 -0.00012 -0.00008 2.62160 R17 2.05136 -0.00001 0.00002 0.00000 0.00002 2.05138 R18 2.04567 -0.00011 0.00009 -0.00020 -0.00011 2.04556 R19 1.83388 -0.00037 -0.00036 -0.00013 -0.00049 1.83339 A1 1.95331 0.00007 0.00044 -0.00019 0.00025 1.95356 A2 1.81309 -0.00009 -0.00086 0.00036 -0.00050 1.81259 A3 1.95331 0.00007 0.00044 -0.00019 0.00025 1.95356 A4 1.91372 0.00007 0.00023 0.00016 0.00038 1.91410 A5 1.91411 -0.00019 -0.00047 -0.00024 -0.00071 1.91339 A6 1.91372 0.00007 0.00023 0.00016 0.00038 1.91410 A7 2.31961 -0.00184 0.00237 -0.00202 0.00035 2.31997 A8 2.22894 -0.00149 -0.00082 0.00081 -0.00001 2.22893 A9 1.99699 0.00050 0.00001 -0.00058 -0.00057 1.99643 A10 2.05725 0.00099 0.00080 -0.00023 0.00058 2.05783 A11 2.30769 -0.00145 -0.00183 -0.00019 -0.00203 2.30567 A12 1.95167 0.00104 0.00129 -0.00041 0.00088 1.95255 A13 2.02382 0.00041 0.00054 0.00060 0.00115 2.02497 A14 2.10538 -0.00002 -0.00002 -0.00020 -0.00023 2.10515 A15 2.11679 -0.00071 -0.00046 -0.00038 -0.00084 2.11595 A16 2.06101 0.00073 0.00049 0.00058 0.00107 2.06208 A17 2.12093 -0.00020 -0.00038 -0.00030 -0.00068 2.12025 A18 2.06726 0.00013 0.00051 0.00023 0.00074 2.06800 A19 2.09499 0.00007 -0.00013 0.00008 -0.00005 2.09494 A20 2.07964 0.00012 0.00023 0.00034 0.00057 2.08020 A21 2.09094 -0.00003 0.00006 0.00003 0.00009 2.09104 A22 2.11261 -0.00010 -0.00029 -0.00037 -0.00066 2.11194 A23 2.08090 0.00004 0.00014 0.00006 0.00020 2.08110 A24 2.10857 -0.00004 -0.00031 -0.00011 -0.00042 2.10814 A25 2.09372 0.00000 0.00017 0.00005 0.00022 2.09394 A26 2.15571 -0.00034 -0.00052 -0.00049 -0.00101 2.15470 A27 2.03072 0.00022 0.00024 0.00047 0.00071 2.03143 A28 2.09675 0.00013 0.00027 0.00003 0.00030 2.09705 A29 1.89335 -0.00020 0.00055 -0.00070 -0.00015 1.89320 D1 -1.07836 0.00007 -0.00002 0.00030 0.00028 -1.07807 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.07836 -0.00007 0.00002 -0.00030 -0.00028 1.07807 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001840 0.000450 NO RMS Force 0.000400 0.000300 NO Maximum Displacement 0.007287 0.001800 NO RMS Displacement 0.002021 0.001200 NO Predicted change in Energy=-4.475117D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.498100 0.000000 0.300944 2 8 0 0.076842 0.000000 1.608350 3 6 0 1.354476 0.000000 2.052928 4 6 0 2.634970 0.000000 1.218013 5 6 0 2.856075 0.000000 -0.178064 6 6 0 4.161088 0.000000 -0.695199 7 6 0 5.270521 0.000000 0.137849 8 6 0 5.083231 0.000000 1.520329 9 6 0 3.792682 0.000000 2.029299 10 1 0 3.630274 0.000000 3.099510 11 1 0 5.932754 0.000000 2.196138 12 1 0 6.268507 0.000000 -0.291753 13 1 0 4.291402 0.000000 -1.776679 14 8 0 1.813816 0.000000 -1.059922 15 1 0 2.173516 0.000000 -1.960965 16 8 0 1.464662 0.000000 3.263549 17 1 0 -0.223961 0.891489 -0.264655 18 1 0 -1.574414 0.000000 0.488484 19 1 0 -0.223961 -0.891489 -0.264655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428240 0.000000 3 C 2.549802 1.352774 0.000000 4 C 3.264529 2.587737 1.528643 0.000000 5 C 3.388207 3.303848 2.689262 1.413478 0.000000 6 C 4.764487 4.689073 3.928012 2.447328 1.403740 7 C 5.770927 5.397840 4.359236 2.848312 2.435026 8 C 5.712982 5.007163 3.766600 2.466856 2.800851 9 C 4.625800 3.739607 2.438320 1.413676 2.397850 10 H 4.987529 3.853626 2.504913 2.128535 3.367770 11 H 6.704301 5.885338 4.580517 3.439783 3.886230 12 H 6.792515 6.476658 5.444743 3.934715 3.414324 13 H 5.220713 5.405639 4.826119 3.422272 2.148425 14 O 2.682706 3.183827 3.146558 2.421422 1.365276 15 H 3.500538 4.139571 4.096603 3.212295 1.909089 16 O 3.553796 2.160030 1.215625 2.356659 3.712241 17 H 1.090783 2.096040 2.942347 3.341638 3.207627 18 H 1.092530 1.995181 3.320524 4.272134 4.480349 19 H 1.090783 2.096040 2.942347 3.341638 3.207627 6 7 8 9 10 6 C 0.000000 7 C 1.387376 0.000000 8 C 2.399774 1.395109 0.000000 9 C 2.749294 2.400332 1.387288 0.000000 10 H 3.831656 3.385535 2.145903 1.082464 0.000000 11 H 3.390963 2.162199 1.085544 2.146566 2.473358 12 H 2.145689 1.086523 2.165299 3.393669 4.296620 13 H 1.089303 2.150370 3.390761 3.838514 4.920804 14 O 2.375439 3.658342 4.164946 3.668678 4.538766 15 H 2.356396 3.741184 4.537163 4.306263 5.265980 16 O 4.789823 4.924892 4.016573 2.634967 2.171815 17 H 4.495417 5.580869 5.669851 4.710668 5.193022 18 H 5.856372 6.853910 6.737132 5.583890 5.822905 19 H 4.495417 5.580869 5.669851 4.710668 5.193022 11 12 13 14 15 11 H 0.000000 12 H 2.510444 0.000000 13 H 4.298524 2.472640 0.000000 14 O 5.250484 4.520437 2.579180 0.000000 15 H 5.604763 4.422128 2.125888 0.970186 0.000000 16 O 4.593823 5.976378 5.778785 4.337547 5.272382 17 H 6.689947 6.553443 4.844529 2.362146 3.069220 18 H 7.698938 7.881635 6.287985 3.725274 4.477363 19 H 6.689947 6.553443 4.844529 2.362146 3.069220 16 17 18 19 16 O 0.000000 17 H 4.011786 0.000000 18 H 4.115455 1.784852 0.000000 19 H 4.011786 1.782977 1.784852 0.000000 Stoichiometry C8H8O3 Framework group CS[SG(C8H6O3),X(H2)] Deg. of freedom 34 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.259306 -1.961319 0.000000 2 8 0 2.412372 -0.541305 0.000000 3 6 0 1.526237 0.480831 0.000000 4 6 0 0.000000 0.395095 0.000000 5 6 0 -0.887414 -0.705094 0.000000 6 6 0 -2.276545 -0.503103 0.000000 7 6 0 -2.823264 0.772009 0.000000 8 6 0 -1.971943 1.877261 0.000000 9 6 0 -0.599420 1.675398 0.000000 10 1 0 0.074713 2.522318 0.000000 11 1 0 -2.371683 2.886525 0.000000 12 1 0 -3.902587 0.896886 0.000000 13 1 0 -2.928468 -1.375786 0.000000 14 8 0 -0.423257 -1.989048 0.000000 15 1 0 -1.184135 -2.590983 0.000000 16 8 0 2.034007 1.585328 0.000000 17 1 0 1.739772 -2.315069 0.891489 18 1 0 3.285910 -2.335093 0.000000 19 1 0 1.739772 -2.315069 -0.891489 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8903754 0.9273108 0.6245928 Standard basis: 6-31G(d) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 135 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 591.9998852655 Hartrees. NAtoms= 19 NActive= 19 NUniq= 18 SFac= 1.11D+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= 181 RedAO= T EigKep= 5.81D-04 NBF= 135 46 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 135 46 Initial guess from the checkpoint file: "/scratch/webmo-13362/200391/Gau-31505.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000489 Ang= 0.06 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (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") 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) = -535.310502080 A.U. after 8 cycles NFock= 8 Conv=0.88D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000326892 0.000000000 -0.000321348 2 8 -0.000138232 0.000000000 0.000391526 3 6 0.000017340 0.000000000 -0.000195541 4 6 0.000001184 0.000000000 0.000121082 5 6 0.000217315 0.000000000 -0.000257949 6 6 -0.000061723 0.000000000 0.000140385 7 6 -0.000068206 0.000000000 0.000081772 8 6 0.000018802 0.000000000 -0.000095100 9 6 -0.000063601 0.000000000 -0.000033578 10 1 0.000014244 0.000000000 -0.000063342 11 1 -0.000013655 0.000000000 -0.000000239 12 1 -0.000006466 0.000000000 0.000002848 13 1 -0.000009990 0.000000000 -0.000002273 14 8 -0.000187473 0.000000000 0.000030994 15 1 0.000035550 0.000000000 0.000108299 16 8 -0.000055473 0.000000000 0.000032892 17 1 0.000000414 -0.000106548 0.000001635 18 1 -0.000027338 0.000000000 0.000056302 19 1 0.000000414 0.000106548 0.000001635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000391526 RMS 0.000109493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000893639 RMS 0.000140532 Search for a local minimum. Step number 9 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 DE= -5.61D-06 DEPred=-4.48D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 4.31D-03 DXNew= 1.2512D+00 1.2926D-02 Trust test= 1.25D+00 RLast= 4.31D-03 DXMaxT set to 7.44D-01 ITU= 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00237 0.00279 0.00369 0.00369 0.00369 Eigenvalues --- 0.01256 0.01515 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.09858 Eigenvalues --- 0.10444 0.14699 0.15905 0.16000 0.16003 Eigenvalues --- 0.16006 0.16030 0.16622 0.17752 0.18808 Eigenvalues --- 0.21943 0.22528 0.23979 0.24780 0.25438 Eigenvalues --- 0.27305 0.30852 0.32783 0.34318 0.34791 Eigenvalues --- 0.34810 0.34813 0.34814 0.34880 0.35077 Eigenvalues --- 0.35848 0.37746 0.38707 0.41142 0.41587 Eigenvalues --- 0.42317 0.43891 0.47859 0.52874 0.86953 Eigenvalues --- 1.74686 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-1.51184724D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.49673 -0.79231 0.18313 0.11245 Iteration 1 RMS(Cart)= 0.00092381 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.37D-11 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69898 0.00011 0.00049 -0.00010 0.00039 2.69938 R2 2.06128 -0.00009 -0.00021 -0.00006 -0.00027 2.06101 R3 2.06458 0.00004 0.00012 -0.00004 0.00008 2.06466 R4 2.06128 -0.00009 -0.00021 -0.00006 -0.00027 2.06101 R5 2.55637 -0.00020 0.00013 -0.00001 0.00012 2.55649 R6 2.88872 -0.00011 -0.00018 0.00024 0.00005 2.88877 R7 2.29720 0.00003 -0.00012 0.00016 0.00004 2.29724 R8 2.67109 -0.00002 0.00008 0.00022 0.00030 2.67139 R9 2.67146 -0.00012 -0.00036 0.00012 -0.00024 2.67122 R10 2.65268 -0.00017 -0.00025 -0.00009 -0.00034 2.65234 R11 2.58000 0.00003 -0.00020 0.00008 -0.00011 2.57989 R12 2.62176 -0.00004 -0.00013 0.00011 -0.00001 2.62175 R13 2.05848 0.00000 -0.00005 0.00005 0.00000 2.05849 R14 2.63637 -0.00008 -0.00024 -0.00006 -0.00030 2.63608 R15 2.05323 -0.00001 -0.00002 0.00002 0.00000 2.05323 R16 2.62160 -0.00001 -0.00007 0.00018 0.00011 2.62171 R17 2.05138 -0.00001 0.00000 -0.00001 -0.00002 2.05137 R18 2.04556 -0.00007 -0.00016 0.00001 -0.00015 2.04541 R19 1.83339 -0.00009 -0.00006 -0.00012 -0.00017 1.83321 A1 1.95356 0.00004 -0.00004 0.00019 0.00015 1.95371 A2 1.81259 -0.00008 -0.00003 -0.00064 -0.00067 1.81192 A3 1.95356 0.00004 -0.00004 0.00019 0.00015 1.95371 A4 1.91410 0.00003 0.00007 0.00010 0.00018 1.91428 A5 1.91339 -0.00007 -0.00004 0.00003 -0.00001 1.91339 A6 1.91410 0.00003 0.00007 0.00010 0.00018 1.91428 A7 2.31997 -0.00089 -0.00115 -0.00092 -0.00207 2.31790 A8 2.22893 -0.00049 0.00052 -0.00021 0.00031 2.22924 A9 1.99643 0.00018 -0.00069 0.00037 -0.00033 1.99610 A10 2.05783 0.00031 0.00017 -0.00015 0.00002 2.05785 A11 2.30567 -0.00034 -0.00022 0.00030 0.00008 2.30574 A12 1.95255 0.00029 -0.00002 0.00000 -0.00002 1.95253 A13 2.02497 0.00004 0.00025 -0.00030 -0.00005 2.02491 A14 2.10515 0.00000 -0.00007 0.00006 -0.00001 2.10514 A15 2.11595 -0.00020 -0.00023 0.00008 -0.00015 2.11580 A16 2.06208 0.00020 0.00030 -0.00014 0.00016 2.06224 A17 2.12025 -0.00001 -0.00016 0.00018 0.00001 2.12026 A18 2.06800 -0.00001 0.00016 -0.00016 0.00000 2.06800 A19 2.09494 0.00002 0.00000 -0.00002 -0.00001 2.09493 A20 2.08020 0.00002 0.00017 -0.00012 0.00005 2.08026 A21 2.09104 -0.00002 0.00004 -0.00002 0.00002 2.09105 A22 2.11194 -0.00001 -0.00021 0.00014 -0.00007 2.11187 A23 2.08110 0.00000 0.00007 -0.00007 0.00000 2.08111 A24 2.10814 0.00001 -0.00010 0.00006 -0.00004 2.10810 A25 2.09394 0.00000 0.00004 0.00000 0.00004 2.09398 A26 2.15470 -0.00005 -0.00026 0.00025 -0.00001 2.15469 A27 2.03143 0.00003 0.00031 -0.00018 0.00013 2.03156 A28 2.09705 0.00002 -0.00005 -0.00006 -0.00012 2.09694 A29 1.89320 -0.00013 -0.00035 -0.00018 -0.00053 1.89268 D1 -1.07807 0.00001 0.00005 -0.00016 -0.00011 -1.07818 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.07807 -0.00001 -0.00005 0.00016 0.00011 1.07818 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000894 0.000450 NO RMS Force 0.000141 0.000300 YES Maximum Displacement 0.004064 0.001800 NO RMS Displacement 0.000924 0.001200 YES Predicted change in Energy=-8.107922D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.496649 0.000000 0.300718 2 8 0 0.076265 0.000000 1.609241 3 6 0 1.354157 0.000000 2.053261 4 6 0 2.634557 0.000000 1.218150 5 6 0 2.855595 0.000000 -0.178100 6 6 0 4.160409 0.000000 -0.695242 7 6 0 5.269896 0.000000 0.137722 8 6 0 5.082800 0.000000 1.520069 9 6 0 3.792259 0.000000 2.029226 10 1 0 3.630123 0.000000 3.099398 11 1 0 5.932429 0.000000 2.195731 12 1 0 6.267859 0.000000 -0.291936 13 1 0 4.290661 0.000000 -1.776730 14 8 0 1.813191 0.000000 -1.059696 15 1 0 2.173137 0.000000 -1.960541 16 8 0 1.464496 0.000000 3.263891 17 1 0 -0.221810 0.891371 -0.264455 18 1 0 -1.573182 0.000000 0.487247 19 1 0 -0.221810 -0.891371 -0.264455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428448 0.000000 3 C 2.548901 1.352836 0.000000 4 C 3.262841 2.588013 1.528671 0.000000 5 C 3.386268 3.304431 2.689477 1.413638 0.000000 6 C 4.762366 4.689443 3.928017 2.447303 1.403558 7 C 5.768848 5.398071 4.359162 2.848216 2.434869 8 C 5.711136 5.007329 3.766573 2.466789 2.800753 9 C 4.624119 3.739653 2.438220 1.413548 2.397838 10 H 4.986267 3.853632 2.504879 2.128438 3.367772 11 H 6.702546 5.885459 4.580488 3.439713 3.886127 12 H 6.790420 6.476906 5.444668 3.934621 3.414162 13 H 5.218633 5.406102 4.826167 3.422278 2.148263 14 O 2.680688 3.184358 3.146620 2.421410 1.365218 15 H 3.498721 4.140074 4.096503 3.212006 1.908624 16 O 3.553377 2.159873 1.215647 2.356713 3.712473 17 H 1.090642 2.096217 2.941093 3.339385 3.205062 18 H 1.092573 1.994879 3.319897 4.270747 4.478477 19 H 1.090642 2.096217 2.941093 3.339385 3.205062 6 7 8 9 10 6 C 0.000000 7 C 1.387368 0.000000 8 C 2.399669 1.394951 0.000000 9 C 2.749229 2.400250 1.387349 0.000000 10 H 3.831514 3.385319 2.145822 1.082385 0.000000 11 H 3.390838 2.162025 1.085536 2.146637 2.473303 12 H 2.145693 1.086525 2.165116 3.393580 4.296371 13 H 1.089303 2.150355 3.390630 3.838451 4.920665 14 O 2.375344 3.658226 4.164797 3.668535 4.538646 15 H 2.355893 3.740672 4.536606 4.305787 5.265529 16 O 4.789852 4.924835 4.016595 2.634934 2.171865 17 H 4.492657 5.578093 5.667271 4.708319 5.191092 18 H 5.854258 6.851998 6.735638 5.582621 5.822174 19 H 4.492657 5.578093 5.667271 4.708319 5.191092 11 12 13 14 15 11 H 0.000000 12 H 2.510180 0.000000 13 H 4.298355 2.472635 0.000000 14 O 5.250327 4.520345 2.579147 0.000000 15 H 5.604184 4.421650 2.125487 0.970094 0.000000 16 O 4.593842 5.976303 5.778846 4.337625 5.272272 17 H 6.687430 6.550657 4.841892 2.359699 3.067086 18 H 7.697604 7.879660 6.285718 3.722976 4.475105 19 H 6.687430 6.550657 4.841892 2.359699 3.067086 16 17 18 19 16 O 0.000000 17 H 4.010910 0.000000 18 H 4.115487 1.784882 0.000000 19 H 4.010910 1.782742 1.784882 0.000000 Stoichiometry C8H8O3 Framework group CS[SG(C8H6O3),X(H2)] Deg. of freedom 34 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.258487 -1.959829 0.000000 2 8 0 2.413279 -0.539792 0.000000 3 6 0 1.526217 0.481621 0.000000 4 6 0 0.000000 0.395032 0.000000 5 6 0 -0.886984 -0.705708 0.000000 6 6 0 -2.276030 -0.504400 0.000000 7 6 0 -2.823367 0.770438 0.000000 8 6 0 -1.972741 1.876026 0.000000 9 6 0 -0.600048 1.674900 0.000000 10 1 0 0.073477 2.522201 0.000000 11 1 0 -2.373065 2.885050 0.000000 12 1 0 -3.902751 0.894808 0.000000 13 1 0 -2.927542 -1.377392 0.000000 14 8 0 -0.422038 -1.989314 0.000000 15 1 0 -1.182781 -2.591272 0.000000 16 8 0 2.033399 1.586412 0.000000 17 1 0 1.738706 -2.313077 0.891371 18 1 0 3.284933 -2.334162 0.000000 19 1 0 1.738706 -2.313077 -0.891371 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8902982 0.9275931 0.6247118 Standard basis: 6-31G(d) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 135 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 592.0373171342 Hartrees. NAtoms= 19 NActive= 19 NUniq= 18 SFac= 1.11D+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= 181 RedAO= T EigKep= 5.81D-04 NBF= 135 46 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 135 46 Initial guess from the checkpoint file: "/scratch/webmo-13362/200391/Gau-31505.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000236 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (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") 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) = -535.310503230 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000080389 0.000000000 -0.000069998 2 8 0.000014769 0.000000000 0.000120908 3 6 -0.000056213 0.000000000 -0.000026239 4 6 -0.000034095 0.000000000 0.000012682 5 6 0.000105764 0.000000000 -0.000042108 6 6 -0.000002359 0.000000000 0.000067318 7 6 -0.000006619 0.000000000 0.000012323 8 6 -0.000011876 0.000000000 -0.000005149 9 6 0.000018022 0.000000000 -0.000042728 10 1 -0.000004611 0.000000000 -0.000008650 11 1 -0.000015590 0.000000000 0.000011112 12 1 -0.000009055 0.000000000 -0.000005171 13 1 -0.000005538 0.000000000 -0.000005241 14 8 -0.000094730 0.000000000 -0.000004102 15 1 0.000024135 0.000000000 -0.000011748 16 8 0.000007092 0.000000000 0.000025685 17 1 0.000003355 -0.000034235 -0.000007833 18 1 -0.000016192 0.000000000 -0.000013230 19 1 0.000003355 0.000034235 -0.000007833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120908 RMS 0.000033862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000283147 RMS 0.000043137 Search for a local minimum. Step number 10 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 DE= -1.15D-06 DEPred=-8.11D-07 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 2.49D-03 DXNew= 1.2512D+00 7.4624D-03 Trust test= 1.42D+00 RLast= 2.49D-03 DXMaxT set to 7.44D-01 ITU= 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00237 0.00279 0.00369 0.00369 0.00369 Eigenvalues --- 0.01256 0.01515 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.09841 Eigenvalues --- 0.10447 0.13367 0.15985 0.16000 0.16004 Eigenvalues --- 0.16020 0.16048 0.16509 0.16783 0.18733 Eigenvalues --- 0.22028 0.22408 0.24513 0.25038 0.25523 Eigenvalues --- 0.27445 0.31079 0.32401 0.34546 0.34693 Eigenvalues --- 0.34811 0.34813 0.34813 0.34895 0.35061 Eigenvalues --- 0.35576 0.37776 0.38534 0.41041 0.41447 Eigenvalues --- 0.42055 0.43966 0.47328 0.52849 0.86638 Eigenvalues --- 1.43641 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.10979997D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.47982 -0.53368 -0.00800 0.07553 -0.01367 Iteration 1 RMS(Cart)= 0.00059639 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.05D-11 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69938 0.00005 0.00014 0.00008 0.00023 2.69960 R2 2.06101 -0.00003 -0.00012 0.00001 -0.00010 2.06091 R3 2.06466 0.00001 0.00006 -0.00002 0.00003 2.06470 R4 2.06101 -0.00003 -0.00012 0.00001 -0.00010 2.06091 R5 2.55649 -0.00009 0.00004 -0.00019 -0.00015 2.55634 R6 2.88877 -0.00001 0.00009 0.00009 0.00017 2.88894 R7 2.29724 0.00003 0.00006 -0.00004 0.00003 2.29727 R8 2.67139 0.00001 0.00018 0.00001 0.00019 2.67158 R9 2.67122 -0.00003 -0.00007 0.00000 -0.00008 2.67114 R10 2.65234 -0.00004 -0.00017 0.00004 -0.00012 2.65222 R11 2.57989 0.00007 0.00003 0.00013 0.00015 2.58004 R12 2.62175 -0.00002 0.00000 -0.00005 -0.00005 2.62169 R13 2.05849 0.00001 0.00002 0.00001 0.00002 2.05851 R14 2.63608 -0.00001 -0.00011 -0.00001 -0.00012 2.63595 R15 2.05323 -0.00001 0.00000 -0.00002 -0.00002 2.05322 R16 2.62171 -0.00003 0.00006 -0.00012 -0.00006 2.62165 R17 2.05137 -0.00001 -0.00001 -0.00001 -0.00002 2.05134 R18 2.04541 -0.00001 -0.00006 0.00002 -0.00003 2.04538 R19 1.83321 0.00002 -0.00004 0.00007 0.00003 1.83325 A1 1.95371 0.00001 0.00002 0.00002 0.00004 1.95376 A2 1.81192 0.00002 -0.00021 0.00025 0.00004 1.81196 A3 1.95371 0.00001 0.00002 0.00002 0.00004 1.95376 A4 1.91428 0.00000 0.00005 -0.00004 0.00001 1.91429 A5 1.91339 -0.00003 0.00004 -0.00019 -0.00014 1.91324 A6 1.91428 0.00000 0.00005 -0.00004 0.00001 1.91429 A7 2.31790 -0.00028 -0.00111 -0.00007 -0.00118 2.31672 A8 2.22924 -0.00017 0.00017 -0.00019 -0.00002 2.22922 A9 1.99610 0.00009 -0.00005 0.00009 0.00004 1.99614 A10 2.05785 0.00007 -0.00012 0.00011 -0.00002 2.05783 A11 2.30574 -0.00003 0.00027 0.00014 0.00041 2.30615 A12 1.95253 0.00004 -0.00016 -0.00005 -0.00022 1.95231 A13 2.02491 -0.00001 -0.00011 -0.00008 -0.00019 2.02473 A14 2.10514 -0.00001 0.00000 -0.00003 -0.00003 2.10512 A15 2.11580 -0.00003 0.00001 0.00008 0.00008 2.11589 A16 2.06224 0.00004 -0.00001 -0.00005 -0.00006 2.06218 A17 2.12026 0.00001 0.00007 0.00007 0.00014 2.12040 A18 2.06800 -0.00002 -0.00008 -0.00003 -0.00011 2.06789 A19 2.09493 0.00000 0.00001 -0.00004 -0.00003 2.09489 A20 2.08026 -0.00001 -0.00002 -0.00006 -0.00008 2.08018 A21 2.09105 -0.00001 -0.00001 -0.00005 -0.00005 2.09100 A22 2.11187 0.00002 0.00002 0.00011 0.00013 2.11201 A23 2.08111 0.00000 -0.00003 0.00000 -0.00003 2.08108 A24 2.10810 0.00002 0.00003 0.00009 0.00012 2.10822 A25 2.09398 -0.00001 0.00000 -0.00009 -0.00009 2.09388 A26 2.15469 0.00001 0.00008 0.00011 0.00018 2.15487 A27 2.03156 -0.00001 -0.00001 -0.00007 -0.00008 2.03148 A28 2.09694 0.00000 -0.00007 -0.00004 -0.00011 2.09683 A29 1.89268 -0.00003 -0.00027 0.00008 -0.00019 1.89248 D1 -1.07818 0.00001 -0.00005 0.00011 0.00006 -1.07812 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.07818 -0.00001 0.00005 -0.00011 -0.00006 1.07812 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000283 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.002463 0.001800 NO RMS Displacement 0.000597 0.001200 YES Predicted change in Energy=-1.803459D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.495850 0.000000 0.300907 2 8 0 0.075971 0.000000 1.610038 3 6 0 1.353924 0.000000 2.053643 4 6 0 2.634128 0.000000 1.218063 5 6 0 2.855292 0.000000 -0.178268 6 6 0 4.160100 0.000000 -0.695245 7 6 0 5.269591 0.000000 0.137667 8 6 0 5.082437 0.000000 1.519942 9 6 0 3.791885 0.000000 2.028990 10 1 0 3.629787 0.000000 3.099149 11 1 0 5.931943 0.000000 2.195740 12 1 0 6.267511 0.000000 -0.292070 13 1 0 4.290354 0.000000 -1.776744 14 8 0 1.812969 0.000000 -1.060086 15 1 0 2.173243 0.000000 -1.960819 16 8 0 1.464679 0.000000 3.264249 17 1 0 -0.220507 0.891282 -0.264056 18 1 0 -1.572570 0.000000 0.486455 19 1 0 -0.220507 -0.891282 -0.264056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428567 0.000000 3 C 2.548283 1.352757 0.000000 4 C 3.261585 2.588014 1.528763 0.000000 5 C 3.385227 3.304946 2.689894 1.413737 0.000000 6 C 4.761322 4.689824 3.928233 2.447312 1.403492 7 C 5.767751 5.398293 4.359290 2.848318 2.434882 8 C 5.709932 5.007277 3.766516 2.466850 2.800730 9 C 4.622871 3.739457 2.438085 1.413507 2.397747 10 H 4.985081 3.853188 2.504522 2.128338 3.367685 11 H 6.701262 5.885190 4.580223 3.439685 3.886090 12 H 6.789305 6.477128 5.444787 3.934713 3.414116 13 H 5.217698 5.406600 4.826436 3.422273 2.148145 14 O 2.680102 3.185393 3.147385 2.421624 1.365299 15 H 3.498494 4.141204 4.097217 3.212118 1.908581 16 O 3.553178 2.159844 1.215662 2.356796 3.712779 17 H 1.090587 2.096310 2.940229 3.337664 3.203480 18 H 1.092591 1.995025 3.319706 4.269843 4.477479 19 H 1.090587 2.096310 2.940229 3.337664 3.203480 6 7 8 9 10 6 C 0.000000 7 C 1.387340 0.000000 8 C 2.399533 1.394887 0.000000 9 C 2.749007 2.400149 1.387319 0.000000 10 H 3.831274 3.385164 2.145714 1.082367 0.000000 11 H 3.390756 2.162030 1.085525 2.146545 2.473069 12 H 2.145631 1.086517 2.165130 3.393529 4.296272 13 H 1.089314 2.150320 3.390507 3.838239 4.920435 14 O 2.375317 3.658257 4.164848 3.668582 4.538729 15 H 2.355691 3.740457 4.536420 4.305645 5.265435 16 O 4.789874 4.924720 4.016314 2.634721 2.171393 17 H 4.491105 5.576463 5.665532 4.706563 5.189441 18 H 5.853198 6.851045 6.734777 5.581827 5.821571 19 H 4.491105 5.576463 5.665532 4.706563 5.189441 11 12 13 14 15 11 H 0.000000 12 H 2.510340 0.000000 13 H 4.298308 2.472531 0.000000 14 O 5.250367 4.520265 2.578960 0.000000 15 H 5.604000 4.421285 2.125098 0.970112 0.000000 16 O 4.593273 5.976169 5.778931 4.338338 5.272893 17 H 6.685628 6.549011 4.840503 2.358617 3.066501 18 H 7.696712 7.878640 6.284580 3.722051 4.474401 19 H 6.685628 6.549011 4.840503 2.358617 3.066501 16 17 18 19 16 O 0.000000 17 H 4.010383 0.000000 18 H 4.115947 1.784860 0.000000 19 H 4.010383 1.782565 1.784860 0.000000 Stoichiometry C8H8O3 Framework group CS[SG(C8H6O3),X(H2)] Deg. of freedom 34 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.258698 -1.958165 0.000000 2 8 0 2.414054 -0.538071 0.000000 3 6 0 1.526238 0.482583 0.000000 4 6 0 0.000000 0.394752 0.000000 5 6 0 -0.886601 -0.706424 0.000000 6 6 0 -2.275658 -0.505647 0.000000 7 6 0 -2.823640 0.768883 0.000000 8 6 0 -1.973534 1.874790 0.000000 9 6 0 -0.600789 1.674227 0.000000 10 1 0 0.072288 2.521862 0.000000 11 1 0 -2.374171 2.883677 0.000000 12 1 0 -3.903085 0.892641 0.000000 13 1 0 -2.926753 -1.378963 0.000000 14 8 0 -0.421215 -1.989957 0.000000 15 1 0 -1.181896 -2.592023 0.000000 16 8 0 2.032514 1.587806 0.000000 17 1 0 1.738755 -2.311232 0.891282 18 1 0 3.284999 -2.332947 0.000000 19 1 0 1.738755 -2.311232 -0.891282 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8899986 0.9277632 0.6247557 Standard basis: 6-31G(d) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 135 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 592.0483916716 Hartrees. NAtoms= 19 NActive= 19 NUniq= 18 SFac= 1.11D+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= 181 RedAO= T EigKep= 5.81D-04 NBF= 135 46 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 135 46 Initial guess from the checkpoint file: "/scratch/webmo-13362/200391/Gau-31505.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000270 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (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") 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) = -535.310503297 A.U. after 7 cycles NFock= 7 Conv=0.68D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000365 0.000000000 0.000007225 2 8 -0.000005777 0.000000000 -0.000022884 3 6 -0.000018440 0.000000000 0.000019882 4 6 -0.000020095 0.000000000 -0.000028516 5 6 0.000002716 0.000000000 0.000014078 6 6 0.000003178 0.000000000 0.000003940 7 6 0.000012215 0.000000000 -0.000009513 8 6 0.000004581 0.000000000 0.000017745 9 6 0.000013185 0.000000000 0.000000220 10 1 -0.000004387 0.000000000 0.000003881 11 1 -0.000003612 0.000000000 0.000008686 12 1 -0.000001073 0.000000000 -0.000000085 13 1 -0.000000524 0.000000000 -0.000000849 14 8 -0.000004996 0.000000000 -0.000006563 15 1 0.000009354 0.000000000 -0.000005612 16 8 0.000004934 0.000000000 0.000010485 17 1 0.000004963 -0.000001678 -0.000002801 18 1 -0.000001550 0.000000000 -0.000006517 19 1 0.000004963 0.000001678 -0.000002801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028516 RMS 0.000008485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022598 RMS 0.000006980 Search for a local minimum. Step number 11 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 DE= -6.62D-08 DEPred=-1.80D-07 R= 3.67D-01 Trust test= 3.67D-01 RLast= 1.44D-03 DXMaxT set to 7.44D-01 ITU= 0 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00237 0.00279 0.00369 0.00369 0.00369 Eigenvalues --- 0.01256 0.01515 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.09989 Eigenvalues --- 0.10447 0.12076 0.15612 0.16000 0.16001 Eigenvalues --- 0.16020 0.16040 0.16295 0.16720 0.18868 Eigenvalues --- 0.20847 0.22037 0.23784 0.24741 0.25576 Eigenvalues --- 0.27126 0.30796 0.33162 0.34451 0.34640 Eigenvalues --- 0.34806 0.34813 0.34814 0.34888 0.35146 Eigenvalues --- 0.35350 0.37728 0.38753 0.41244 0.41590 Eigenvalues --- 0.42054 0.43182 0.48877 0.53029 0.84972 Eigenvalues --- 1.40381 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-8.29230752D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.17238 -0.17895 -0.03956 0.07127 -0.02514 Iteration 1 RMS(Cart)= 0.00012170 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.67D-11 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69960 -0.00001 0.00000 -0.00003 -0.00004 2.69956 R2 2.06091 0.00000 0.00000 -0.00001 -0.00001 2.06091 R3 2.06470 0.00000 0.00000 0.00001 0.00000 2.06470 R4 2.06091 0.00000 0.00000 -0.00001 -0.00001 2.06091 R5 2.55634 0.00000 -0.00004 0.00004 0.00000 2.55634 R6 2.88894 0.00002 0.00008 0.00002 0.00010 2.88904 R7 2.29727 0.00001 0.00002 0.00000 0.00002 2.29728 R8 2.67158 0.00000 0.00003 -0.00002 0.00001 2.67158 R9 2.67114 0.00002 0.00002 0.00003 0.00005 2.67119 R10 2.65222 0.00001 0.00000 0.00001 0.00001 2.65222 R11 2.58004 0.00001 0.00005 -0.00003 0.00002 2.58006 R12 2.62169 0.00000 -0.00001 0.00001 0.00000 2.62170 R13 2.05851 0.00000 0.00001 0.00000 0.00001 2.05851 R14 2.63595 0.00002 -0.00001 0.00004 0.00003 2.63599 R15 2.05322 0.00000 0.00000 0.00000 0.00000 2.05322 R16 2.62165 0.00001 -0.00001 0.00001 0.00001 2.62166 R17 2.05134 0.00000 0.00000 0.00001 0.00000 2.05135 R18 2.04538 0.00000 0.00000 0.00000 0.00001 2.04538 R19 1.83325 0.00001 0.00002 0.00000 0.00002 1.83326 A1 1.95376 0.00000 0.00001 -0.00004 -0.00003 1.95373 A2 1.81196 0.00001 0.00001 0.00003 0.00004 1.81200 A3 1.95376 0.00000 0.00001 -0.00004 -0.00003 1.95373 A4 1.91429 0.00000 -0.00001 0.00004 0.00003 1.91432 A5 1.91324 0.00000 0.00000 -0.00002 -0.00003 1.91322 A6 1.91429 0.00000 -0.00001 0.00004 0.00003 1.91432 A7 2.31672 -0.00002 -0.00014 -0.00001 -0.00015 2.31657 A8 2.22922 -0.00002 -0.00003 -0.00005 -0.00008 2.22914 A9 1.99614 0.00002 0.00003 0.00004 0.00007 1.99621 A10 2.05783 0.00000 0.00000 0.00001 0.00001 2.05784 A11 2.30615 0.00001 0.00011 0.00001 0.00012 2.30627 A12 1.95231 0.00000 -0.00004 -0.00001 -0.00005 1.95226 A13 2.02473 -0.00001 -0.00007 0.00000 -0.00007 2.02466 A14 2.10512 0.00000 0.00001 0.00001 0.00001 2.10513 A15 2.11589 0.00001 0.00004 0.00003 0.00007 2.11596 A16 2.06218 -0.00002 -0.00005 -0.00004 -0.00008 2.06210 A17 2.12040 0.00001 0.00004 0.00001 0.00005 2.12045 A18 2.06789 -0.00001 -0.00004 -0.00002 -0.00006 2.06784 A19 2.09489 0.00000 -0.00001 0.00001 0.00000 2.09490 A20 2.08018 -0.00001 -0.00003 -0.00001 -0.00004 2.08014 A21 2.09100 0.00000 -0.00001 -0.00001 -0.00002 2.09098 A22 2.11201 0.00001 0.00004 0.00002 0.00006 2.11207 A23 2.08108 0.00000 -0.00001 -0.00001 -0.00002 2.08106 A24 2.10822 0.00001 0.00003 0.00002 0.00005 2.10828 A25 2.09388 0.00000 -0.00002 -0.00001 -0.00003 2.09385 A26 2.15487 0.00001 0.00006 0.00001 0.00007 2.15494 A27 2.03148 -0.00001 -0.00004 0.00000 -0.00004 2.03144 A28 2.09683 0.00000 -0.00003 -0.00001 -0.00003 2.09680 A29 1.89248 -0.00001 -0.00001 -0.00007 -0.00008 1.89241 D1 -1.07812 0.00000 0.00000 0.00004 0.00004 -1.07809 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.07812 0.00000 0.00000 -0.00004 -0.00004 1.07809 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000426 0.001800 YES RMS Displacement 0.000122 0.001200 YES Predicted change in Energy=-9.145776D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4286 -DE/DX = 0.0 ! ! R2 R(1,17) 1.0906 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0926 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0906 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3528 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5288 -DE/DX = 0.0 ! ! R7 R(3,16) 1.2157 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4137 -DE/DX = 0.0 ! ! R9 R(4,9) 1.4135 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4035 -DE/DX = 0.0 ! ! R11 R(5,14) 1.3653 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3873 -DE/DX = 0.0 ! ! R13 R(6,13) 1.0893 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3949 -DE/DX = 0.0 ! ! R15 R(7,12) 1.0865 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3873 -DE/DX = 0.0 ! ! R17 R(8,11) 1.0855 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0824 -DE/DX = 0.0 ! ! R19 R(14,15) 0.9701 -DE/DX = 0.0 ! ! A1 A(2,1,17) 111.9419 -DE/DX = 0.0 ! ! A2 A(2,1,18) 103.8178 -DE/DX = 0.0 ! ! A3 A(2,1,19) 111.9419 -DE/DX = 0.0 ! ! A4 A(17,1,18) 109.6808 -DE/DX = 0.0 ! ! A5 A(17,1,19) 109.6209 -DE/DX = 0.0 ! ! A6 A(18,1,19) 109.6808 -DE/DX = 0.0 ! ! A7 A(1,2,3) 132.7384 -DE/DX = 0.0 ! ! A8 A(2,3,4) 127.7248 -DE/DX = 0.0 ! ! A9 A(2,3,16) 114.3703 -DE/DX = 0.0 ! ! A10 A(4,3,16) 117.9049 -DE/DX = 0.0 ! ! A11 A(3,4,5) 132.1325 -DE/DX = 0.0 ! ! A12 A(3,4,9) 111.8593 -DE/DX = 0.0 ! ! A13 A(5,4,9) 116.0083 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.6142 -DE/DX = 0.0 ! ! A15 A(4,5,14) 121.2314 -DE/DX = 0.0 ! ! A16 A(6,5,14) 118.1544 -DE/DX = 0.0 ! ! A17 A(5,6,7) 121.4899 -DE/DX = 0.0 ! ! A18 A(5,6,13) 118.4815 -DE/DX = 0.0 ! ! A19 A(7,6,13) 120.0286 -DE/DX = 0.0 ! ! A20 A(6,7,8) 119.1855 -DE/DX = 0.0 ! ! A21 A(6,7,12) 119.8056 -DE/DX = 0.0 ! ! A22 A(8,7,12) 121.009 -DE/DX = 0.0 ! ! A23 A(7,8,9) 119.2371 -DE/DX = 0.0 ! ! A24 A(7,8,11) 120.7922 -DE/DX = 0.0 ! ! A25 A(9,8,11) 119.9707 -DE/DX = 0.0 ! ! A26 A(4,9,8) 123.4651 -DE/DX = 0.0 ! ! A27 A(4,9,10) 116.3953 -DE/DX = 0.0 ! ! A28 A(8,9,10) 120.1395 -DE/DX = 0.0 ! ! A29 A(5,14,15) 108.4313 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -61.772 -DE/DX = 0.0 ! ! D2 D(18,1,2,3) 180.0 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 61.772 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,16) 180.0 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D7 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D8 D(16,3,4,5) 180.0 -DE/DX = 0.0 ! ! D9 D(16,3,4,9) 0.0 -DE/DX = 0.0 ! ! D10 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D11 D(3,4,5,14) 0.0 -DE/DX = 0.0 ! ! D12 D(9,4,5,6) 0.0 -DE/DX = 0.0 ! ! D13 D(9,4,5,14) 180.0 -DE/DX = 0.0 ! ! D14 D(3,4,9,8) 180.0 -DE/DX = 0.0 ! ! D15 D(3,4,9,10) 0.0 -DE/DX = 0.0 ! ! D16 D(5,4,9,8) 0.0 -DE/DX = 0.0 ! ! D17 D(5,4,9,10) 180.0 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D19 D(4,5,6,13) 180.0 -DE/DX = 0.0 ! ! D20 D(14,5,6,7) 180.0 -DE/DX = 0.0 ! ! D21 D(14,5,6,13) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,14,15) 180.0 -DE/DX = 0.0 ! ! D23 D(6,5,14,15) 0.0 -DE/DX = 0.0 ! ! D24 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D25 D(5,6,7,12) 180.0 -DE/DX = 0.0 ! ! D26 D(13,6,7,8) 180.0 -DE/DX = 0.0 ! ! D27 D(13,6,7,12) 0.0 -DE/DX = 0.0 ! ! D28 D(6,7,8,9) 0.0 -DE/DX = 0.0 ! ! D29 D(6,7,8,11) 180.0 -DE/DX = 0.0 ! ! D30 D(12,7,8,9) 180.0 -DE/DX = 0.0 ! ! D31 D(12,7,8,11) 0.0 -DE/DX = 0.0 ! ! D32 D(7,8,9,4) 0.0 -DE/DX = 0.0 ! ! D33 D(7,8,9,10) 180.0 -DE/DX = 0.0 ! ! D34 D(11,8,9,4) 180.0 -DE/DX = 0.0 ! ! D35 D(11,8,9,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.495850 0.000000 0.300907 2 8 0 0.075971 0.000000 1.610038 3 6 0 1.353924 0.000000 2.053643 4 6 0 2.634128 0.000000 1.218063 5 6 0 2.855292 0.000000 -0.178268 6 6 0 4.160100 0.000000 -0.695245 7 6 0 5.269591 0.000000 0.137667 8 6 0 5.082437 0.000000 1.519942 9 6 0 3.791885 0.000000 2.028990 10 1 0 3.629787 0.000000 3.099149 11 1 0 5.931943 0.000000 2.195740 12 1 0 6.267511 0.000000 -0.292070 13 1 0 4.290354 0.000000 -1.776744 14 8 0 1.812969 0.000000 -1.060086 15 1 0 2.173243 0.000000 -1.960819 16 8 0 1.464679 0.000000 3.264249 17 1 0 -0.220507 0.891282 -0.264056 18 1 0 -1.572570 0.000000 0.486455 19 1 0 -0.220507 -0.891282 -0.264056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428567 0.000000 3 C 2.548283 1.352757 0.000000 4 C 3.261585 2.588014 1.528763 0.000000 5 C 3.385227 3.304946 2.689894 1.413737 0.000000 6 C 4.761322 4.689824 3.928233 2.447312 1.403492 7 C 5.767751 5.398293 4.359290 2.848318 2.434882 8 C 5.709932 5.007277 3.766516 2.466850 2.800730 9 C 4.622871 3.739457 2.438085 1.413507 2.397747 10 H 4.985081 3.853188 2.504522 2.128338 3.367685 11 H 6.701262 5.885190 4.580223 3.439685 3.886090 12 H 6.789305 6.477128 5.444787 3.934713 3.414116 13 H 5.217698 5.406600 4.826436 3.422273 2.148145 14 O 2.680102 3.185393 3.147385 2.421624 1.365299 15 H 3.498494 4.141204 4.097217 3.212118 1.908581 16 O 3.553178 2.159844 1.215662 2.356796 3.712779 17 H 1.090587 2.096310 2.940229 3.337664 3.203480 18 H 1.092591 1.995025 3.319706 4.269843 4.477479 19 H 1.090587 2.096310 2.940229 3.337664 3.203480 6 7 8 9 10 6 C 0.000000 7 C 1.387340 0.000000 8 C 2.399533 1.394887 0.000000 9 C 2.749007 2.400149 1.387319 0.000000 10 H 3.831274 3.385164 2.145714 1.082367 0.000000 11 H 3.390756 2.162030 1.085525 2.146545 2.473069 12 H 2.145631 1.086517 2.165130 3.393529 4.296272 13 H 1.089314 2.150320 3.390507 3.838239 4.920435 14 O 2.375317 3.658257 4.164848 3.668582 4.538729 15 H 2.355691 3.740457 4.536420 4.305645 5.265435 16 O 4.789874 4.924720 4.016314 2.634721 2.171393 17 H 4.491105 5.576463 5.665532 4.706563 5.189441 18 H 5.853198 6.851045 6.734777 5.581827 5.821571 19 H 4.491105 5.576463 5.665532 4.706563 5.189441 11 12 13 14 15 11 H 0.000000 12 H 2.510340 0.000000 13 H 4.298308 2.472531 0.000000 14 O 5.250367 4.520265 2.578960 0.000000 15 H 5.604000 4.421285 2.125098 0.970112 0.000000 16 O 4.593273 5.976169 5.778931 4.338338 5.272893 17 H 6.685628 6.549011 4.840503 2.358617 3.066501 18 H 7.696712 7.878640 6.284580 3.722051 4.474401 19 H 6.685628 6.549011 4.840503 2.358617 3.066501 16 17 18 19 16 O 0.000000 17 H 4.010383 0.000000 18 H 4.115947 1.784860 0.000000 19 H 4.010383 1.782565 1.784860 0.000000 Stoichiometry C8H8O3 Framework group CS[SG(C8H6O3),X(H2)] Deg. of freedom 34 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.258698 -1.958165 0.000000 2 8 0 2.414054 -0.538071 0.000000 3 6 0 1.526238 0.482583 0.000000 4 6 0 0.000000 0.394752 0.000000 5 6 0 -0.886601 -0.706424 0.000000 6 6 0 -2.275658 -0.505647 0.000000 7 6 0 -2.823640 0.768883 0.000000 8 6 0 -1.973534 1.874790 0.000000 9 6 0 -0.600789 1.674227 0.000000 10 1 0 0.072288 2.521862 0.000000 11 1 0 -2.374171 2.883677 0.000000 12 1 0 -3.903085 0.892641 0.000000 13 1 0 -2.926753 -1.378963 0.000000 14 8 0 -0.421215 -1.989957 0.000000 15 1 0 -1.181896 -2.592023 0.000000 16 8 0 2.032514 1.587806 0.000000 17 1 0 1.738755 -2.311232 0.891282 18 1 0 3.284999 -2.332947 0.000000 19 1 0 1.738755 -2.311232 -0.891282 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8899986 0.9277632 0.6247557 ********************************************************************** 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") (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.19940 -19.17649 -19.11526 -10.31575 -10.27433 Alpha occ. eigenvalues -- -10.23419 -10.21415 -10.20837 -10.20443 -10.19665 Alpha occ. eigenvalues -- -10.19256 -1.08602 -1.08049 -0.99872 -0.86188 Alpha occ. eigenvalues -- -0.76961 -0.74925 -0.72306 -0.63898 -0.63741 Alpha occ. eigenvalues -- -0.56643 -0.55673 -0.53159 -0.48150 -0.47797 Alpha occ. eigenvalues -- -0.46972 -0.45319 -0.43371 -0.42386 -0.41722 Alpha occ. eigenvalues -- -0.40686 -0.39739 -0.36685 -0.35544 -0.34479 Alpha occ. eigenvalues -- -0.31662 -0.28358 -0.26104 -0.25956 -0.23750 Alpha virt. eigenvalues -- -0.04410 -0.00065 0.04815 0.05640 0.08713 Alpha virt. eigenvalues -- 0.11837 0.13367 0.14477 0.15607 0.16701 Alpha virt. eigenvalues -- 0.17035 0.18401 0.19845 0.22107 0.24139 Alpha virt. eigenvalues -- 0.25885 0.30710 0.33054 0.34055 0.37137 Alpha virt. eigenvalues -- 0.41535 0.44891 0.49810 0.50631 0.52801 Alpha virt. eigenvalues -- 0.52913 0.53975 0.55241 0.57599 0.58172 Alpha virt. eigenvalues -- 0.59228 0.59321 0.60399 0.60891 0.62820 Alpha virt. eigenvalues -- 0.63523 0.65634 0.68621 0.69950 0.71264 Alpha virt. eigenvalues -- 0.74737 0.77741 0.78589 0.82260 0.82747 Alpha virt. eigenvalues -- 0.83433 0.84316 0.85349 0.87527 0.88733 Alpha virt. eigenvalues -- 0.90091 0.94343 0.94841 0.97029 0.98428 Alpha virt. eigenvalues -- 1.00594 1.00962 1.01809 1.07203 1.07995 Alpha virt. eigenvalues -- 1.09471 1.09706 1.15067 1.15766 1.18539 Alpha virt. eigenvalues -- 1.23139 1.26125 1.31301 1.34038 1.36038 Alpha virt. eigenvalues -- 1.37699 1.41370 1.42643 1.44249 1.44628 Alpha virt. eigenvalues -- 1.47296 1.49106 1.53271 1.53788 1.60818 Alpha virt. eigenvalues -- 1.66822 1.70678 1.74058 1.74419 1.76163 Alpha virt. eigenvalues -- 1.79914 1.81726 1.86185 1.87016 1.87189 Alpha virt. eigenvalues -- 1.88311 1.89588 1.96681 1.96961 1.97418 Alpha virt. eigenvalues -- 2.02403 2.03160 2.06321 2.10505 2.11625 Alpha virt. eigenvalues -- 2.12305 2.13365 2.14580 2.21163 2.23658 Alpha virt. eigenvalues -- 2.27735 2.30665 2.30984 2.31100 2.33970 Alpha virt. eigenvalues -- 2.42315 2.45195 2.47545 2.57340 2.58009 Alpha virt. eigenvalues -- 2.58685 2.61771 2.62157 2.67966 2.68254 Alpha virt. eigenvalues -- 2.69997 2.77021 2.78016 2.83945 2.92310 Alpha virt. eigenvalues -- 2.97180 3.02316 3.14860 3.23776 3.42366 Alpha virt. eigenvalues -- 3.97604 3.98456 4.08343 4.09996 4.17577 Alpha virt. eigenvalues -- 4.26665 4.33371 4.40050 4.44598 4.50508 Alpha virt. eigenvalues -- 4.76924 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.902203 0.204089 -0.013752 0.002367 -0.000719 0.000057 2 O 0.204089 8.254567 0.267317 -0.074498 -0.003298 -0.000014 3 C -0.013752 0.267317 4.432399 0.235292 -0.039521 0.004566 4 C 0.002367 -0.074498 0.235292 5.140350 0.464041 -0.053417 5 C -0.000719 -0.003298 -0.039521 0.464041 4.684364 0.497109 6 C 0.000057 -0.000014 0.004566 -0.053417 0.497109 5.066572 7 C 0.000001 -0.000003 -0.000386 -0.030295 -0.010355 0.514647 8 C -0.000004 -0.000024 0.005904 -0.036627 -0.039169 -0.037113 9 C -0.000209 0.003986 -0.030462 0.512185 -0.050881 -0.045960 10 H -0.000030 0.000422 -0.016319 -0.034939 0.006172 0.000493 11 H 0.000000 0.000000 -0.000092 0.003743 0.000790 0.004975 12 H 0.000000 0.000000 0.000007 0.000625 0.003723 -0.037240 13 H -0.000002 0.000002 -0.000054 0.004672 -0.048143 0.344818 14 O -0.018631 0.000403 0.000005 -0.052819 0.266063 -0.061579 15 H 0.001000 -0.000027 -0.000248 0.005947 -0.030835 -0.002923 16 O 0.004041 -0.098728 0.579362 -0.103777 0.002806 -0.000044 17 H 0.369567 -0.029246 -0.003170 0.001722 -0.000142 -0.000027 18 H 0.377324 -0.036390 0.002050 -0.000415 0.000014 0.000001 19 H 0.369567 -0.029246 -0.003170 0.001722 -0.000142 -0.000027 7 8 9 10 11 12 1 C 0.000001 -0.000004 -0.000209 -0.000030 0.000000 0.000000 2 O -0.000003 -0.000024 0.003986 0.000422 0.000000 0.000000 3 C -0.000386 0.005904 -0.030462 -0.016319 -0.000092 0.000007 4 C -0.030295 -0.036627 0.512185 -0.034939 0.003743 0.000625 5 C -0.010355 -0.039169 -0.050881 0.006172 0.000790 0.003723 6 C 0.514647 -0.037113 -0.045960 0.000493 0.004975 -0.037240 7 C 4.854978 0.528214 -0.020087 0.004562 -0.044151 0.355401 8 C 0.528214 4.932087 0.486756 -0.040644 0.363153 -0.039413 9 C -0.020087 0.486756 5.003935 0.350624 -0.038706 0.004237 10 H 0.004562 -0.040644 0.350624 0.525009 -0.005206 -0.000162 11 H -0.044151 0.363153 -0.038706 -0.005206 0.582619 -0.004803 12 H 0.355401 -0.039413 0.004237 -0.000162 -0.004803 0.582835 13 H -0.032893 0.004814 0.000618 0.000011 -0.000184 -0.005937 14 O 0.004692 0.000131 0.003487 -0.000051 0.000002 -0.000057 15 H 0.000685 -0.000014 -0.000182 0.000006 -0.000001 -0.000027 16 O -0.000030 0.001953 -0.006291 0.025768 0.000001 0.000000 17 H 0.000000 0.000001 -0.000007 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000005 0.000001 0.000000 0.000000 19 H 0.000000 0.000001 -0.000007 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C -0.000002 -0.018631 0.001000 0.004041 0.369567 0.377324 2 O 0.000002 0.000403 -0.000027 -0.098728 -0.029246 -0.036390 3 C -0.000054 0.000005 -0.000248 0.579362 -0.003170 0.002050 4 C 0.004672 -0.052819 0.005947 -0.103777 0.001722 -0.000415 5 C -0.048143 0.266063 -0.030835 0.002806 -0.000142 0.000014 6 C 0.344818 -0.061579 -0.002923 -0.000044 -0.000027 0.000001 7 C -0.032893 0.004692 0.000685 -0.000030 0.000000 0.000000 8 C 0.004814 0.000131 -0.000014 0.001953 0.000001 0.000000 9 C 0.000618 0.003487 -0.000182 -0.006291 -0.000007 0.000005 10 H 0.000011 -0.000051 0.000006 0.025768 0.000000 0.000001 11 H -0.000184 0.000002 -0.000001 0.000001 0.000000 0.000000 12 H -0.005937 -0.000057 -0.000027 0.000000 0.000000 0.000000 13 H 0.607988 -0.006884 0.010000 0.000000 -0.000003 0.000000 14 O -0.006884 8.264468 0.241320 0.000012 0.003436 0.000978 15 H 0.010000 0.241320 0.360703 0.000001 0.000234 -0.000052 16 O 0.000000 0.000012 0.000001 8.046537 -0.000079 -0.000060 17 H -0.000003 0.003436 0.000234 -0.000079 0.568196 -0.034613 18 H 0.000000 0.000978 -0.000052 -0.000060 -0.034613 0.562430 19 H -0.000003 0.003436 0.000234 -0.000079 -0.038244 -0.034613 19 1 C 0.369567 2 O -0.029246 3 C -0.003170 4 C 0.001722 5 C -0.000142 6 C -0.000027 7 C 0.000000 8 C 0.000001 9 C -0.000007 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H -0.000003 14 O 0.003436 15 H 0.000234 16 O -0.000079 17 H -0.038244 18 H -0.034613 19 H 0.568196 Mulliken charges: 1 1 C -0.196870 2 O -0.459312 3 C 0.580272 4 C 0.014121 5 C 0.298124 6 C -0.194895 7 C -0.124981 8 C -0.130008 9 C -0.173042 10 H 0.184283 11 H 0.137861 12 H 0.140810 13 H 0.121180 14 O -0.648413 15 H 0.414178 16 O -0.451395 17 H 0.162375 18 H 0.163338 19 H 0.162375 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.291217 2 O -0.459312 3 C 0.580272 4 C 0.014121 5 C 0.298124 6 C -0.073715 7 C 0.015829 8 C 0.007853 9 C 0.011241 14 O -0.234235 16 O -0.451395 Electronic spatial extent (au): = 1741.0528 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.2251 Y= -3.8466 Z= 0.0000 Tot= 5.7138 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.1417 YY= -54.7400 ZZ= -64.3812 XY= -5.0475 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7208 YY= 5.6810 ZZ= -3.9602 XY= -5.0475 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.0258 YYY= -27.5717 ZZZ= 0.0000 XYY= -11.8397 XXY= -25.3264 XXZ= 0.0000 XZZ= 11.7265 YZZ= -4.8508 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1316.4635 YYYY= -709.8996 ZZZZ= -66.8151 XXXY= 73.4976 XXXZ= 0.0000 YYYX= 116.2815 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -321.9747 XXZZ= -250.0906 YYZZ= -148.1932 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 46.7579 N-N= 5.920483916716D+02 E-N=-2.433382486417D+03 KE= 5.304413273245D+02 Symmetry A' KE= 5.090143353813D+02 Symmetry A" KE= 2.142699194320D+01 B after Tr= -0.153015 0.000000 0.185052 Rot= 0.999989 0.000000 -0.004776 0.000000 Ang= -0.55 deg. Final structure in terms of initial Z-matrix: C O,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 C,4,B8,5,A7,6,D6,0 H,9,B9,4,A8,5,D7,0 H,8,B10,7,A9,6,D8,0 H,7,B11,6,A10,5,D9,0 H,6,B12,5,A11,4,D10,0 O,5,B13,4,A12,9,D11,0 H,14,B14,5,A13,4,D12,0 O,3,B15,4,A14,5,D13,0 H,1,B16,2,A15,3,D14,0 H,1,B17,2,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 Variables: B1=1.42856702 B2=1.35275691 B3=1.5287633 B4=1.41373687 B5=1.40349195 B6=1.38734038 B7=1.39488682 B8=1.41350747 B9=1.08236661 B10=1.08552475 B11=1.08651677 B12=1.08931423 B13=1.36529858 B14=0.97011227 B15=1.21566158 B16=1.09058739 B17=1.09259125 B18=1.09058739 A1=132.73836094 A2=127.72481416 A3=132.13248522 A4=120.61422992 A5=121.48988618 A6=119.18545633 A7=116.0082603 A8=116.39534029 A9=120.79223456 A10=119.80555208 A11=118.48147273 A12=121.23135627 A13=108.43130381 A14=117.904927 A15=111.94194182 A16=103.81778327 A17=111.94194182 D1=0. D2=0. D3=180. D4=0. D5=0. D6=0. D7=180. D8=180. D9=180. D10=180. D11=180. D12=180. D13=180. D14=-61.77195813 D15=180. D16=61.77195813 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C8H8O3\SBLOCK\10-Jan-2018\0\ \#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\Methyl Salicylate\\0,1\ C,-0.4875970246,0.,0.2775829294\O,0.0842230627,0.,1.5867145197\C,1.362 1768975,0.,2.0303193717\C,2.6423809261,0.,1.1947388063\C,2.863544692,0 .,-0.2015915708\C,4.1683525927,0.,-0.7185693315\C,5.2778433124,0.,0.11 43434267\C,5.0906896488,0.,1.4966179093\C,3.8001377283,0.,2.0056657719 \H,3.6380392886,0.,3.0758253777\H,5.940195586,0.,2.1724164414\H,6.2757 635098,0.,-0.3153936722\H,4.2986061741,0.,-1.800068054\O,1.821221654,0 .,-1.083409528\H,2.1814952277,0.,-1.9841429912\O,1.4729320168,0.,3.240 9251623\H,-0.2122545292,0.8912823548,-0.2873800181\H,-1.5643176707,0., 0.4631315251\H,-0.2122545292,-0.8912823548,-0.2873800181\\Version=EM64 L-G09RevD.01\State=1-A'\HF=-535.3105033\RMSD=6.812e-09\RMSF=8.485e-06\ Dipole=0.6889188,0.,-2.1398279\Quadrupole=3.3223242,-2.9443202,-0.3780 04,0.,4.2697035,0.\PG=CS [SG(C8H6O3),X(H2)]\\@ ... FOR AFTERWARDS A MAN FINDS PLEASURE IN HIS PAINS, WHEN HE HAS SUFFERED LONG AND WANDERED FAR. -- HOMER Job cpu time: 0 days 0 hours 11 minutes 11.6 seconds. File lengths (MBytes): RWF= 23 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 10 14:31:16 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/200391/Gau-31505.chk" ----------------- Methyl Salicylate ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.4958495613,0.,0.3009068213 O,0,0.075970526,0.,1.6100384116 C,0,1.3539243608,0.,2.0536432636 C,0,2.6341283894,0.,1.2180626982 C,0,2.8552921553,0.,-0.1782676789 C,0,4.160100056,0.,-0.6952454396 C,0,5.2695907756,0.,0.1376673187 C,0,5.0824371121,0.,1.5199418013 C,0,3.7918851916,0.,2.0289896638 H,0,3.6297867519,0.,3.0991492697 H,0,5.9319430493,0.,2.1957403333 H,0,6.2675109731,0.,-0.2920697802 H,0,4.2903536373,0.,-1.7767441621 O,0,1.8129691173,0.,-1.0600856361 H,0,2.173242691,0.,-1.9608190992 O,0,1.4646794801,0.,3.2642490543 H,0,-0.2205070659,0.8912823548,-0.2640561261 H,0,-1.5725702074,0.,0.486455417 H,0,-0.2205070659,-0.8912823548,-0.2640561261 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4286 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.0906 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.0926 calculate D2E/DX2 analytically ! ! R4 R(1,19) 1.0906 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3528 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5288 calculate D2E/DX2 analytically ! ! R7 R(3,16) 1.2157 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4137 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.4135 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4035 calculate D2E/DX2 analytically ! ! R11 R(5,14) 1.3653 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3873 calculate D2E/DX2 analytically ! ! R13 R(6,13) 1.0893 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3949 calculate D2E/DX2 analytically ! ! R15 R(7,12) 1.0865 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.3873 calculate D2E/DX2 analytically ! ! R17 R(8,11) 1.0855 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.0824 calculate D2E/DX2 analytically ! ! R19 R(14,15) 0.9701 calculate D2E/DX2 analytically ! ! A1 A(2,1,17) 111.9419 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 103.8178 calculate D2E/DX2 analytically ! ! A3 A(2,1,19) 111.9419 calculate D2E/DX2 analytically ! ! A4 A(17,1,18) 109.6808 calculate D2E/DX2 analytically ! ! A5 A(17,1,19) 109.6209 calculate D2E/DX2 analytically ! ! A6 A(18,1,19) 109.6808 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 132.7384 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 127.7248 calculate D2E/DX2 analytically ! ! A9 A(2,3,16) 114.3703 calculate D2E/DX2 analytically ! ! A10 A(4,3,16) 117.9049 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 132.1325 calculate D2E/DX2 analytically ! ! A12 A(3,4,9) 111.8593 calculate D2E/DX2 analytically ! ! A13 A(5,4,9) 116.0083 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 120.6142 calculate D2E/DX2 analytically ! ! A15 A(4,5,14) 121.2314 calculate D2E/DX2 analytically ! ! A16 A(6,5,14) 118.1544 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 121.4899 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 118.4815 calculate D2E/DX2 analytically ! ! A19 A(7,6,13) 120.0286 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 119.1855 calculate D2E/DX2 analytically ! ! A21 A(6,7,12) 119.8056 calculate D2E/DX2 analytically ! ! A22 A(8,7,12) 121.009 calculate D2E/DX2 analytically ! ! A23 A(7,8,9) 119.2371 calculate D2E/DX2 analytically ! ! A24 A(7,8,11) 120.7922 calculate D2E/DX2 analytically ! ! A25 A(9,8,11) 119.9707 calculate D2E/DX2 analytically ! ! A26 A(4,9,8) 123.4651 calculate D2E/DX2 analytically ! ! A27 A(4,9,10) 116.3953 calculate D2E/DX2 analytically ! ! A28 A(8,9,10) 120.1395 calculate D2E/DX2 analytically ! ! A29 A(5,14,15) 108.4313 calculate D2E/DX2 analytically ! ! D1 D(17,1,2,3) -61.772 calculate D2E/DX2 analytically ! ! D2 D(18,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D3 D(19,1,2,3) 61.772 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,16) 180.0 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,9) 180.0 calculate D2E/DX2 analytically ! ! D8 D(16,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D9 D(16,3,4,9) 0.0 calculate D2E/DX2 analytically ! ! D10 D(3,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D11 D(3,4,5,14) 0.0 calculate D2E/DX2 analytically ! ! D12 D(9,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D13 D(9,4,5,14) 180.0 calculate D2E/DX2 analytically ! ! D14 D(3,4,9,8) 180.0 calculate D2E/DX2 analytically ! ! D15 D(3,4,9,10) 0.0 calculate D2E/DX2 analytically ! ! D16 D(5,4,9,8) 0.0 calculate D2E/DX2 analytically ! ! D17 D(5,4,9,10) 180.0 calculate D2E/DX2 analytically ! ! D18 D(4,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,13) 180.0 calculate D2E/DX2 analytically ! ! D20 D(14,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D21 D(14,5,6,13) 0.0 calculate D2E/DX2 analytically ! ! D22 D(4,5,14,15) 180.0 calculate D2E/DX2 analytically ! ! D23 D(6,5,14,15) 0.0 calculate D2E/DX2 analytically ! ! D24 D(5,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D25 D(5,6,7,12) 180.0 calculate D2E/DX2 analytically ! ! D26 D(13,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D27 D(13,6,7,12) 0.0 calculate D2E/DX2 analytically ! ! D28 D(6,7,8,9) 0.0 calculate D2E/DX2 analytically ! ! D29 D(6,7,8,11) 180.0 calculate D2E/DX2 analytically ! ! D30 D(12,7,8,9) 180.0 calculate D2E/DX2 analytically ! ! D31 D(12,7,8,11) 0.0 calculate D2E/DX2 analytically ! ! D32 D(7,8,9,4) 0.0 calculate D2E/DX2 analytically ! ! D33 D(7,8,9,10) 180.0 calculate D2E/DX2 analytically ! ! D34 D(11,8,9,4) 180.0 calculate D2E/DX2 analytically ! ! D35 D(11,8,9,10) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.495850 0.000000 0.300907 2 8 0 0.075971 0.000000 1.610038 3 6 0 1.353924 0.000000 2.053643 4 6 0 2.634128 0.000000 1.218063 5 6 0 2.855292 0.000000 -0.178268 6 6 0 4.160100 0.000000 -0.695245 7 6 0 5.269591 0.000000 0.137667 8 6 0 5.082437 0.000000 1.519942 9 6 0 3.791885 0.000000 2.028990 10 1 0 3.629787 0.000000 3.099149 11 1 0 5.931943 0.000000 2.195740 12 1 0 6.267511 0.000000 -0.292070 13 1 0 4.290354 0.000000 -1.776744 14 8 0 1.812969 0.000000 -1.060086 15 1 0 2.173243 0.000000 -1.960819 16 8 0 1.464679 0.000000 3.264249 17 1 0 -0.220507 0.891282 -0.264056 18 1 0 -1.572570 0.000000 0.486455 19 1 0 -0.220507 -0.891282 -0.264056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.428567 0.000000 3 C 2.548283 1.352757 0.000000 4 C 3.261585 2.588014 1.528763 0.000000 5 C 3.385227 3.304946 2.689894 1.413737 0.000000 6 C 4.761322 4.689824 3.928233 2.447312 1.403492 7 C 5.767751 5.398293 4.359290 2.848318 2.434882 8 C 5.709932 5.007277 3.766516 2.466850 2.800730 9 C 4.622871 3.739457 2.438085 1.413507 2.397747 10 H 4.985081 3.853188 2.504522 2.128338 3.367685 11 H 6.701262 5.885190 4.580223 3.439685 3.886090 12 H 6.789305 6.477128 5.444787 3.934713 3.414116 13 H 5.217698 5.406600 4.826436 3.422273 2.148145 14 O 2.680102 3.185393 3.147385 2.421624 1.365299 15 H 3.498494 4.141204 4.097217 3.212118 1.908581 16 O 3.553178 2.159844 1.215662 2.356796 3.712779 17 H 1.090587 2.096310 2.940229 3.337664 3.203480 18 H 1.092591 1.995025 3.319706 4.269843 4.477479 19 H 1.090587 2.096310 2.940229 3.337664 3.203480 6 7 8 9 10 6 C 0.000000 7 C 1.387340 0.000000 8 C 2.399533 1.394887 0.000000 9 C 2.749007 2.400149 1.387319 0.000000 10 H 3.831274 3.385164 2.145714 1.082367 0.000000 11 H 3.390756 2.162030 1.085525 2.146545 2.473069 12 H 2.145631 1.086517 2.165130 3.393529 4.296272 13 H 1.089314 2.150320 3.390507 3.838239 4.920435 14 O 2.375317 3.658257 4.164848 3.668582 4.538729 15 H 2.355691 3.740457 4.536420 4.305645 5.265435 16 O 4.789874 4.924720 4.016314 2.634721 2.171393 17 H 4.491105 5.576463 5.665532 4.706563 5.189441 18 H 5.853198 6.851045 6.734777 5.581827 5.821571 19 H 4.491105 5.576463 5.665532 4.706563 5.189441 11 12 13 14 15 11 H 0.000000 12 H 2.510340 0.000000 13 H 4.298308 2.472531 0.000000 14 O 5.250367 4.520265 2.578960 0.000000 15 H 5.604000 4.421285 2.125098 0.970112 0.000000 16 O 4.593273 5.976169 5.778931 4.338338 5.272893 17 H 6.685628 6.549011 4.840503 2.358617 3.066501 18 H 7.696712 7.878640 6.284580 3.722051 4.474401 19 H 6.685628 6.549011 4.840503 2.358617 3.066501 16 17 18 19 16 O 0.000000 17 H 4.010383 0.000000 18 H 4.115947 1.784860 0.000000 19 H 4.010383 1.782565 1.784860 0.000000 Stoichiometry C8H8O3 Framework group CS[SG(C8H6O3),X(H2)] Deg. of freedom 34 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.258698 -1.958165 0.000000 2 8 0 2.414054 -0.538071 0.000000 3 6 0 1.526238 0.482583 0.000000 4 6 0 0.000000 0.394752 0.000000 5 6 0 -0.886601 -0.706424 0.000000 6 6 0 -2.275658 -0.505647 0.000000 7 6 0 -2.823640 0.768883 0.000000 8 6 0 -1.973534 1.874790 0.000000 9 6 0 -0.600789 1.674227 0.000000 10 1 0 0.072288 2.521862 0.000000 11 1 0 -2.374171 2.883677 0.000000 12 1 0 -3.903085 0.892641 0.000000 13 1 0 -2.926753 -1.378963 0.000000 14 8 0 -0.421215 -1.989957 0.000000 15 1 0 -1.181896 -2.592023 0.000000 16 8 0 2.032514 1.587806 0.000000 17 1 0 1.738755 -2.311232 0.891282 18 1 0 3.284999 -2.332947 0.000000 19 1 0 1.738755 -2.311232 -0.891282 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8899986 0.9277632 0.6247557 Standard basis: 6-31G(d) (6D, 7F) There are 135 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 135 symmetry adapted basis functions of A' symmetry. There are 46 symmetry adapted basis functions of A" symmetry. 181 basis functions, 340 primitive gaussians, 181 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 592.0483916716 Hartrees. NAtoms= 19 NActive= 19 NUniq= 18 SFac= 1.11D+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= 181 RedAO= T EigKep= 5.81D-04 NBF= 135 46 NBsUse= 181 1.00D-06 EigRej= -1.00D+00 NBFU= 135 46 Initial guess from the checkpoint file: "/scratch/webmo-13362/200391/Gau-31505.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (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') 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) = -535.310503297 A.U. after 1 cycles NFock= 1 Conv=0.35D-08 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 181 NBasis= 181 NAE= 40 NBE= 40 NFC= 0 NFV= 0 NROrb= 181 NOA= 40 NOB= 40 NVA= 141 NVB= 141 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 57. 57 vectors produced by pass 0 Test12= 9.89D-15 1.75D-09 XBig12= 1.39D+02 6.05D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 9.89D-15 1.75D-09 XBig12= 2.84D+01 9.01D-01. 57 vectors produced by pass 2 Test12= 9.89D-15 1.75D-09 XBig12= 2.19D-01 9.84D-02. 57 vectors produced by pass 3 Test12= 9.89D-15 1.75D-09 XBig12= 8.66D-04 4.06D-03. 57 vectors produced by pass 4 Test12= 9.89D-15 1.75D-09 XBig12= 1.37D-06 1.34D-04. 45 vectors produced by pass 5 Test12= 9.89D-15 1.75D-09 XBig12= 1.14D-09 3.39D-06. 6 vectors produced by pass 6 Test12= 9.89D-15 1.75D-09 XBig12= 8.78D-13 1.12D-07. 2 vectors produced by pass 7 Test12= 9.89D-15 1.75D-09 XBig12= 7.04D-16 2.88D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 338 with 57 vectors. Isotropic polarizability for W= 0.000000 89.01 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") (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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.19940 -19.17649 -19.11526 -10.31575 -10.27433 Alpha occ. eigenvalues -- -10.23419 -10.21415 -10.20837 -10.20443 -10.19665 Alpha occ. eigenvalues -- -10.19256 -1.08602 -1.08049 -0.99872 -0.86188 Alpha occ. eigenvalues -- -0.76961 -0.74925 -0.72306 -0.63898 -0.63741 Alpha occ. eigenvalues -- -0.56643 -0.55673 -0.53159 -0.48150 -0.47797 Alpha occ. eigenvalues -- -0.46972 -0.45319 -0.43371 -0.42386 -0.41722 Alpha occ. eigenvalues -- -0.40686 -0.39739 -0.36685 -0.35544 -0.34479 Alpha occ. eigenvalues -- -0.31662 -0.28358 -0.26104 -0.25956 -0.23750 Alpha virt. eigenvalues -- -0.04410 -0.00065 0.04815 0.05640 0.08713 Alpha virt. eigenvalues -- 0.11837 0.13367 0.14477 0.15607 0.16701 Alpha virt. eigenvalues -- 0.17035 0.18401 0.19845 0.22107 0.24139 Alpha virt. eigenvalues -- 0.25885 0.30710 0.33054 0.34055 0.37137 Alpha virt. eigenvalues -- 0.41535 0.44891 0.49810 0.50631 0.52801 Alpha virt. eigenvalues -- 0.52913 0.53975 0.55241 0.57599 0.58172 Alpha virt. eigenvalues -- 0.59228 0.59321 0.60399 0.60891 0.62820 Alpha virt. eigenvalues -- 0.63523 0.65634 0.68621 0.69950 0.71264 Alpha virt. eigenvalues -- 0.74737 0.77741 0.78589 0.82260 0.82747 Alpha virt. eigenvalues -- 0.83433 0.84316 0.85349 0.87527 0.88733 Alpha virt. eigenvalues -- 0.90091 0.94343 0.94841 0.97029 0.98428 Alpha virt. eigenvalues -- 1.00594 1.00962 1.01809 1.07203 1.07995 Alpha virt. eigenvalues -- 1.09471 1.09706 1.15067 1.15766 1.18539 Alpha virt. eigenvalues -- 1.23139 1.26125 1.31301 1.34038 1.36038 Alpha virt. eigenvalues -- 1.37699 1.41370 1.42643 1.44249 1.44628 Alpha virt. eigenvalues -- 1.47296 1.49106 1.53271 1.53788 1.60818 Alpha virt. eigenvalues -- 1.66822 1.70678 1.74058 1.74419 1.76163 Alpha virt. eigenvalues -- 1.79914 1.81726 1.86185 1.87016 1.87189 Alpha virt. eigenvalues -- 1.88311 1.89588 1.96681 1.96961 1.97418 Alpha virt. eigenvalues -- 2.02403 2.03160 2.06321 2.10505 2.11625 Alpha virt. eigenvalues -- 2.12305 2.13365 2.14580 2.21163 2.23658 Alpha virt. eigenvalues -- 2.27735 2.30665 2.30984 2.31100 2.33970 Alpha virt. eigenvalues -- 2.42315 2.45195 2.47545 2.57340 2.58009 Alpha virt. eigenvalues -- 2.58685 2.61771 2.62157 2.67966 2.68254 Alpha virt. eigenvalues -- 2.69997 2.77021 2.78016 2.83945 2.92310 Alpha virt. eigenvalues -- 2.97180 3.02316 3.14860 3.23776 3.42366 Alpha virt. eigenvalues -- 3.97604 3.98456 4.08343 4.09996 4.17577 Alpha virt. eigenvalues -- 4.26665 4.33371 4.40050 4.44598 4.50508 Alpha virt. eigenvalues -- 4.76924 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.902204 0.204089 -0.013752 0.002367 -0.000719 0.000057 2 O 0.204089 8.254566 0.267317 -0.074498 -0.003298 -0.000014 3 C -0.013752 0.267317 4.432399 0.235292 -0.039521 0.004566 4 C 0.002367 -0.074498 0.235292 5.140349 0.464041 -0.053416 5 C -0.000719 -0.003298 -0.039521 0.464041 4.684364 0.497109 6 C 0.000057 -0.000014 0.004566 -0.053416 0.497109 5.066573 7 C 0.000001 -0.000003 -0.000386 -0.030295 -0.010355 0.514647 8 C -0.000004 -0.000024 0.005904 -0.036627 -0.039169 -0.037113 9 C -0.000209 0.003986 -0.030462 0.512185 -0.050881 -0.045960 10 H -0.000030 0.000422 -0.016319 -0.034939 0.006172 0.000493 11 H 0.000000 0.000000 -0.000092 0.003743 0.000790 0.004975 12 H 0.000000 0.000000 0.000007 0.000625 0.003723 -0.037240 13 H -0.000002 0.000002 -0.000054 0.004672 -0.048143 0.344818 14 O -0.018631 0.000403 0.000005 -0.052819 0.266063 -0.061579 15 H 0.001000 -0.000027 -0.000248 0.005947 -0.030835 -0.002923 16 O 0.004041 -0.098728 0.579362 -0.103777 0.002806 -0.000044 17 H 0.369567 -0.029246 -0.003170 0.001722 -0.000142 -0.000027 18 H 0.377324 -0.036390 0.002050 -0.000415 0.000014 0.000001 19 H 0.369567 -0.029246 -0.003170 0.001722 -0.000142 -0.000027 7 8 9 10 11 12 1 C 0.000001 -0.000004 -0.000209 -0.000030 0.000000 0.000000 2 O -0.000003 -0.000024 0.003986 0.000422 0.000000 0.000000 3 C -0.000386 0.005904 -0.030462 -0.016319 -0.000092 0.000007 4 C -0.030295 -0.036627 0.512185 -0.034939 0.003743 0.000625 5 C -0.010355 -0.039169 -0.050881 0.006172 0.000790 0.003723 6 C 0.514647 -0.037113 -0.045960 0.000493 0.004975 -0.037240 7 C 4.854978 0.528214 -0.020087 0.004562 -0.044151 0.355401 8 C 0.528214 4.932087 0.486756 -0.040644 0.363153 -0.039413 9 C -0.020087 0.486756 5.003936 0.350624 -0.038706 0.004237 10 H 0.004562 -0.040644 0.350624 0.525009 -0.005206 -0.000162 11 H -0.044151 0.363153 -0.038706 -0.005206 0.582619 -0.004803 12 H 0.355401 -0.039413 0.004237 -0.000162 -0.004803 0.582835 13 H -0.032893 0.004814 0.000618 0.000011 -0.000184 -0.005937 14 O 0.004692 0.000131 0.003487 -0.000051 0.000002 -0.000057 15 H 0.000685 -0.000014 -0.000182 0.000006 -0.000001 -0.000027 16 O -0.000030 0.001953 -0.006291 0.025768 0.000001 0.000000 17 H 0.000000 0.000001 -0.000007 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000005 0.000001 0.000000 0.000000 19 H 0.000000 0.000001 -0.000007 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C -0.000002 -0.018631 0.001000 0.004041 0.369567 0.377324 2 O 0.000002 0.000403 -0.000027 -0.098728 -0.029246 -0.036390 3 C -0.000054 0.000005 -0.000248 0.579362 -0.003170 0.002050 4 C 0.004672 -0.052819 0.005947 -0.103777 0.001722 -0.000415 5 C -0.048143 0.266063 -0.030835 0.002806 -0.000142 0.000014 6 C 0.344818 -0.061579 -0.002923 -0.000044 -0.000027 0.000001 7 C -0.032893 0.004692 0.000685 -0.000030 0.000000 0.000000 8 C 0.004814 0.000131 -0.000014 0.001953 0.000001 0.000000 9 C 0.000618 0.003487 -0.000182 -0.006291 -0.000007 0.000005 10 H 0.000011 -0.000051 0.000006 0.025768 0.000000 0.000001 11 H -0.000184 0.000002 -0.000001 0.000001 0.000000 0.000000 12 H -0.005937 -0.000057 -0.000027 0.000000 0.000000 0.000000 13 H 0.607988 -0.006884 0.010000 0.000000 -0.000003 0.000000 14 O -0.006884 8.264468 0.241320 0.000012 0.003436 0.000978 15 H 0.010000 0.241320 0.360703 0.000001 0.000234 -0.000052 16 O 0.000000 0.000012 0.000001 8.046538 -0.000079 -0.000060 17 H -0.000003 0.003436 0.000234 -0.000079 0.568196 -0.034613 18 H 0.000000 0.000978 -0.000052 -0.000060 -0.034613 0.562430 19 H -0.000003 0.003436 0.000234 -0.000079 -0.038244 -0.034613 19 1 C 0.369567 2 O -0.029246 3 C -0.003170 4 C 0.001722 5 C -0.000142 6 C -0.000027 7 C 0.000000 8 C 0.000001 9 C -0.000007 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H -0.000003 14 O 0.003436 15 H 0.000234 16 O -0.000079 17 H -0.038244 18 H -0.034613 19 H 0.568196 Mulliken charges: 1 1 C -0.196871 2 O -0.459311 3 C 0.580272 4 C 0.014122 5 C 0.298125 6 C -0.194896 7 C -0.124981 8 C -0.130008 9 C -0.173043 10 H 0.184283 11 H 0.137861 12 H 0.140810 13 H 0.121181 14 O -0.648413 15 H 0.414178 16 O -0.451396 17 H 0.162375 18 H 0.163338 19 H 0.162375 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.291217 2 O -0.459311 3 C 0.580272 4 C 0.014122 5 C 0.298125 6 C -0.073715 7 C 0.015829 8 C 0.007853 9 C 0.011240 14 O -0.234235 16 O -0.451396 APT charges: 1 1 C 0.506358 2 O -0.871796 3 C 1.391666 4 C -0.323162 5 C 0.547320 6 C -0.166932 7 C 0.113852 8 C -0.150575 9 C 0.058070 10 H 0.100157 11 H 0.023710 12 H 0.025197 13 H 0.006605 14 O -0.647723 15 H 0.276939 16 O -0.809507 17 H -0.024899 18 H -0.030382 19 H -0.024899 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.426178 2 O -0.871796 3 C 1.391666 4 C -0.323162 5 C 0.547320 6 C -0.160327 7 C 0.139049 8 C -0.126865 9 C 0.158227 14 O -0.370784 16 O -0.809507 Electronic spatial extent (au): = 1741.0528 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.2251 Y= -3.8466 Z= 0.0000 Tot= 5.7138 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.1418 YY= -54.7400 ZZ= -64.3812 XY= -5.0475 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7208 YY= 5.6810 ZZ= -3.9602 XY= -5.0475 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.0258 YYY= -27.5717 ZZZ= 0.0000 XYY= -11.8397 XXY= -25.3264 XXZ= 0.0000 XZZ= 11.7265 YZZ= -4.8508 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1316.4634 YYYY= -709.8995 ZZZZ= -66.8151 XXXY= 73.4975 XXXZ= 0.0000 YYYX= 116.2814 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -321.9747 XXZZ= -250.0906 YYZZ= -148.1932 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 46.7579 N-N= 5.920483916716D+02 E-N=-2.433382490483D+03 KE= 5.304413295751D+02 Symmetry A' KE= 5.090143369734D+02 Symmetry A" KE= 2.142699260165D+01 Exact polarizability: 118.069 -7.063 110.154 0.000 0.000 38.794 Approx polarizability: 180.772 1.059 187.891 0.000 0.000 58.362 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -90.4405 -3.1500 -0.0008 -0.0005 -0.0002 6.1889 Low frequencies --- 6.2260 16.9108 120.6278 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 14.3213788 15.1414551 54.7301746 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 -- -90.4196 16.5823 120.6273 Red. masses -- 3.1404 9.0905 4.9098 Frc consts -- 0.0151 0.0015 0.0421 IR Inten -- 4.9273 0.1352 0.0016 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.30 0.00 0.00 0.00 0.00 0.00 0.07 2 8 0.00 0.00 -0.15 0.00 0.00 0.54 0.00 0.00 0.04 3 6 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 0.00 0.01 4 6 0.00 0.00 0.02 0.00 0.00 -0.04 0.00 0.00 -0.17 5 6 0.00 0.00 -0.05 0.00 0.00 -0.07 0.00 0.00 -0.05 6 6 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.24 7 6 0.00 0.00 0.04 0.00 0.00 0.12 0.00 0.00 0.23 8 6 0.00 0.00 0.10 0.00 0.00 0.13 0.00 0.00 -0.11 9 6 0.00 0.00 0.10 0.00 0.00 0.04 0.00 0.00 -0.28 10 1 0.00 0.00 0.14 0.00 0.00 0.05 0.00 0.00 -0.43 11 1 0.00 0.00 0.15 0.00 0.00 0.22 0.00 0.00 -0.19 12 1 0.00 0.00 0.04 0.00 0.00 0.18 0.00 0.00 0.46 13 1 0.00 0.00 -0.09 0.00 0.00 -0.03 0.00 0.00 0.44 14 8 0.00 0.00 -0.16 0.00 0.00 -0.22 0.00 0.00 -0.22 15 1 0.00 0.00 -0.22 0.00 0.00 -0.23 0.00 0.00 -0.08 16 8 0.00 0.00 -0.09 0.00 0.00 -0.40 0.00 0.00 0.19 17 1 -0.11 0.28 0.35 -0.11 -0.32 -0.20 -0.07 0.03 0.04 18 1 0.00 0.00 0.55 0.00 0.00 -0.01 0.00 0.00 0.17 19 1 0.11 -0.28 0.35 0.11 0.32 -0.20 0.07 -0.03 0.04 4 5 6 A' A" A' Frequencies -- 203.8078 245.8006 272.2423 Red. masses -- 5.6459 3.6143 3.7872 Frc consts -- 0.1382 0.1287 0.1654 IR Inten -- 0.9412 1.9151 6.0422 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.20 0.00 0.00 0.00 -0.06 0.37 -0.01 0.00 2 8 -0.18 -0.16 0.00 0.00 0.00 -0.03 0.08 0.02 0.00 3 6 -0.09 -0.05 0.00 0.00 0.00 0.06 -0.04 -0.08 0.00 4 6 -0.06 0.15 0.00 0.00 0.00 0.25 -0.06 -0.07 0.00 5 6 0.03 0.12 0.00 0.00 0.00 0.16 -0.12 -0.02 0.00 6 6 0.02 -0.02 0.00 0.00 0.00 0.20 -0.11 0.07 0.00 7 6 -0.05 -0.04 0.00 0.00 0.00 -0.11 -0.03 0.12 0.00 8 6 -0.12 0.02 0.00 0.00 0.00 -0.21 0.03 0.06 0.00 9 6 -0.09 0.13 0.00 0.00 0.00 0.11 0.01 -0.03 0.00 10 1 -0.14 0.17 0.00 0.00 0.00 0.10 0.06 -0.08 0.00 11 1 -0.21 -0.01 0.00 0.00 0.00 -0.48 0.10 0.09 0.00 12 1 -0.06 -0.10 0.00 0.00 0.00 -0.27 -0.03 0.18 0.00 13 1 0.08 -0.07 0.00 0.00 0.00 0.26 -0.18 0.12 0.00 14 8 0.27 0.22 0.00 0.00 0.00 -0.15 -0.08 -0.01 0.00 15 1 0.40 0.05 0.00 0.00 0.00 -0.43 -0.05 -0.04 0.00 16 8 0.05 -0.12 0.00 0.00 0.00 -0.06 -0.12 -0.05 0.00 17 1 0.22 -0.33 0.00 -0.22 -0.02 -0.20 0.43 -0.12 0.00 18 1 0.23 0.06 0.00 0.00 0.00 0.19 0.45 0.20 0.00 19 1 0.22 -0.33 0.00 0.22 0.02 -0.20 0.43 -0.12 0.00 7 8 9 A" A" A' Frequencies -- 281.4476 376.8232 378.8483 Red. masses -- 1.0933 1.1223 8.2841 Frc consts -- 0.0510 0.0939 0.7005 IR Inten -- 0.0406 104.8889 2.3485 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.00 0.00 0.00 0.09 -0.02 0.00 2 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.29 -0.03 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.25 0.01 0.00 4 6 0.00 0.00 -0.03 0.00 0.00 -0.01 0.04 0.08 0.00 5 6 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.08 0.12 0.00 6 6 0.00 0.00 -0.02 0.00 0.00 -0.01 -0.12 -0.01 0.00 7 6 0.00 0.00 0.01 0.00 0.00 0.02 -0.27 -0.09 0.00 8 6 0.00 0.00 0.03 0.00 0.00 0.01 -0.25 -0.11 0.00 9 6 0.00 0.00 -0.02 0.00 0.00 -0.02 -0.17 0.01 0.00 10 1 0.00 0.00 -0.02 0.00 0.00 -0.05 -0.30 0.12 0.00 11 1 0.00 0.00 0.06 0.00 0.00 0.02 -0.26 -0.11 0.00 12 1 0.00 0.00 0.03 0.00 0.00 0.07 -0.28 -0.14 0.00 13 1 0.00 0.00 -0.03 0.00 0.00 0.07 0.01 -0.11 0.00 14 8 0.00 0.00 0.05 0.00 0.00 0.08 -0.20 0.10 0.00 15 1 0.00 0.00 0.01 0.00 0.00 -0.99 -0.25 0.17 0.00 16 8 0.00 0.00 0.01 0.00 0.00 0.00 0.36 -0.05 0.00 17 1 -0.49 0.01 -0.32 0.04 0.00 0.02 0.02 0.07 0.00 18 1 0.00 0.00 0.54 0.00 0.00 -0.05 0.02 -0.19 0.00 19 1 0.49 -0.01 -0.32 -0.04 0.00 0.02 0.02 0.07 0.00 10 11 12 A" A' A" Frequencies -- 444.6705 449.1129 539.2502 Red. masses -- 3.8426 5.2590 3.4746 Frc consts -- 0.4477 0.6250 0.5953 IR Inten -- 0.5025 1.9598 6.7393 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.15 0.04 0.00 0.00 0.00 0.01 2 8 0.00 0.00 -0.04 0.28 0.00 0.00 0.00 0.00 0.01 3 6 0.00 0.00 0.15 0.04 -0.15 0.00 0.00 0.00 -0.07 4 6 0.00 0.00 0.30 -0.03 -0.07 0.00 0.00 0.00 -0.04 5 6 0.00 0.00 0.07 -0.11 0.05 0.00 0.00 0.00 0.29 6 6 0.00 0.00 -0.23 -0.14 -0.01 0.00 0.00 0.00 0.06 7 6 0.00 0.00 0.19 -0.06 0.04 0.00 0.00 0.00 -0.17 8 6 0.00 0.00 -0.01 0.04 -0.04 0.00 0.00 0.00 0.25 9 6 0.00 0.00 -0.21 0.04 -0.06 0.00 0.00 0.00 -0.18 10 1 0.00 0.00 -0.56 0.04 -0.07 0.00 0.00 0.00 -0.46 11 1 0.00 0.00 -0.11 0.11 -0.01 0.00 0.00 0.00 0.32 12 1 0.00 0.00 0.35 -0.05 0.15 0.00 0.00 0.00 -0.60 13 1 0.00 0.00 -0.54 -0.13 -0.01 0.00 0.00 0.00 -0.29 14 8 0.00 0.00 -0.03 0.21 0.21 0.00 0.00 0.00 -0.08 15 1 0.00 0.00 0.03 0.43 -0.07 0.00 0.00 0.00 -0.15 16 8 0.00 0.00 -0.06 -0.19 -0.06 0.00 0.00 0.00 0.03 17 1 0.01 0.00 -0.01 -0.27 0.23 0.00 0.01 0.00 0.01 18 1 0.00 0.00 -0.03 -0.29 -0.32 0.00 0.00 0.00 0.00 19 1 -0.01 0.00 -0.01 -0.27 0.23 0.00 -0.01 0.00 0.01 13 14 15 A' A' A' Frequencies -- 543.1079 580.5421 633.7197 Red. masses -- 5.7046 6.9996 7.2473 Frc consts -- 0.9914 1.3899 1.7148 IR Inten -- 4.8748 7.6339 26.7121 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.14 0.00 -0.05 0.04 0.00 0.01 0.29 0.00 2 8 0.19 -0.08 0.00 0.12 0.01 0.00 0.06 0.10 0.00 3 6 0.00 -0.11 0.00 0.01 -0.03 0.00 -0.17 -0.17 0.00 4 6 0.07 0.11 0.00 -0.12 -0.03 0.00 -0.17 0.13 0.00 5 6 0.20 0.09 0.00 0.06 -0.21 0.00 -0.05 -0.01 0.00 6 6 0.24 0.07 0.00 0.07 0.15 0.00 -0.01 -0.19 0.00 7 6 0.05 -0.07 0.00 -0.05 0.19 0.00 0.21 -0.13 0.00 8 6 -0.10 0.05 0.00 -0.23 0.32 0.00 0.04 0.05 0.00 9 6 -0.08 0.15 0.00 -0.23 0.02 0.00 0.06 0.30 0.00 10 1 -0.16 0.21 0.00 -0.10 -0.07 0.00 0.13 0.25 0.00 11 1 -0.22 0.01 0.00 -0.17 0.34 0.00 -0.29 -0.09 0.00 12 1 0.03 -0.29 0.00 -0.08 -0.05 0.00 0.22 -0.10 0.00 13 1 0.34 0.00 0.00 -0.10 0.27 0.00 -0.06 -0.14 0.00 14 8 -0.14 -0.03 0.00 0.22 -0.27 0.00 -0.08 -0.01 0.00 15 1 -0.38 0.26 0.00 0.26 -0.35 0.00 -0.12 0.04 0.00 16 8 -0.30 0.01 0.00 0.09 -0.08 0.00 0.09 -0.33 0.00 17 1 -0.05 -0.05 0.00 -0.09 0.11 0.00 -0.02 0.31 -0.01 18 1 -0.05 -0.29 0.00 -0.10 -0.11 0.00 -0.04 0.15 0.00 19 1 -0.05 -0.05 0.00 -0.09 0.11 0.00 -0.02 0.31 0.01 16 17 18 A" A' A" Frequencies -- 686.1763 689.5131 754.8682 Red. masses -- 4.5376 6.3062 2.8648 Frc consts -- 1.2588 1.7665 0.9618 IR Inten -- 12.5364 1.4265 46.5280 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.26 0.00 0.00 0.00 -0.01 2 8 0.00 0.00 -0.06 -0.12 0.06 0.00 0.00 0.00 -0.04 3 6 0.00 0.00 0.34 -0.11 -0.14 0.00 0.00 0.00 0.23 4 6 0.00 0.00 0.09 0.14 -0.11 0.00 0.00 0.00 -0.19 5 6 0.00 0.00 -0.27 0.16 0.10 0.00 0.00 0.00 0.22 6 6 0.00 0.00 0.14 0.21 0.22 0.00 0.00 0.00 -0.08 7 6 0.00 0.00 -0.19 -0.15 0.04 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.17 -0.04 -0.07 0.00 0.00 0.00 -0.11 9 6 0.00 0.00 -0.16 -0.07 -0.27 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.13 -0.10 -0.25 0.00 0.00 0.00 0.55 11 1 0.00 0.00 0.41 0.23 0.03 0.00 0.00 0.00 0.60 12 1 0.00 0.00 -0.05 -0.17 -0.15 0.00 0.00 0.00 0.41 13 1 0.00 0.00 0.70 0.38 0.10 0.00 0.00 0.00 0.06 14 8 0.00 0.00 0.02 -0.02 0.11 0.00 0.00 0.00 -0.04 15 1 0.00 0.00 0.09 -0.11 0.22 0.00 0.00 0.00 -0.06 16 8 0.00 0.00 -0.10 0.01 -0.23 0.00 0.00 0.00 -0.06 17 1 -0.01 0.00 -0.02 0.04 0.19 0.00 0.00 0.00 -0.01 18 1 0.00 0.00 -0.01 0.02 0.29 0.00 0.00 0.00 0.00 19 1 0.01 0.00 -0.02 0.04 0.19 0.00 0.00 0.00 -0.01 19 20 21 A" A" A' Frequencies -- 778.1615 851.1026 855.3636 Red. masses -- 1.6758 1.4683 6.3340 Frc consts -- 0.5979 0.6266 2.7304 IR Inten -- 16.9487 0.4110 14.3348 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.06 0.00 2 8 0.00 0.00 -0.02 0.00 0.00 0.01 0.04 0.01 0.00 3 6 0.00 0.00 0.16 0.00 0.00 -0.05 -0.01 0.06 0.00 4 6 0.00 0.00 -0.12 0.00 0.00 0.08 -0.13 -0.15 0.00 5 6 0.00 0.00 -0.04 0.00 0.00 -0.07 -0.07 -0.03 0.00 6 6 0.00 0.00 0.08 0.00 0.00 0.13 0.11 -0.10 0.00 7 6 0.00 0.00 0.08 0.00 0.00 -0.02 0.37 -0.06 0.00 8 6 0.00 0.00 0.02 0.00 0.00 -0.08 -0.08 0.22 0.00 9 6 0.00 0.00 0.04 0.00 0.00 -0.06 -0.19 -0.25 0.00 10 1 0.00 0.00 -0.05 0.00 0.00 0.32 0.07 -0.47 0.00 11 1 0.00 0.00 -0.47 0.00 0.00 0.62 -0.13 0.19 0.00 12 1 0.00 0.00 -0.49 0.00 0.00 0.08 0.34 -0.36 0.00 13 1 0.00 0.00 -0.68 0.00 0.00 -0.68 -0.03 0.02 0.00 14 8 0.00 0.00 0.02 0.00 0.00 0.02 -0.11 0.26 0.00 15 1 0.00 0.00 -0.05 0.00 0.00 -0.03 0.01 0.13 0.00 16 8 0.00 0.00 -0.04 0.00 0.00 0.01 0.06 0.05 0.00 17 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.05 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 19 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.05 0.00 22 23 24 A" A" A' Frequencies -- 966.1700 1001.3771 1008.0413 Red. masses -- 1.3055 1.2993 7.7986 Frc consts -- 0.7180 0.7676 4.6690 IR Inten -- 0.4985 0.5242 85.2838 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.27 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.18 -0.21 0.00 3 6 0.00 0.00 0.01 0.00 0.00 -0.02 0.37 -0.18 0.00 4 6 0.00 0.00 -0.03 0.00 0.00 0.03 0.30 -0.06 0.00 5 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.04 0.00 6 6 0.00 0.00 0.05 0.00 0.00 0.00 -0.16 -0.19 0.00 7 6 0.00 0.00 -0.13 0.00 0.00 -0.02 0.04 -0.02 0.00 8 6 0.00 0.00 0.04 0.00 0.00 0.09 -0.12 0.26 0.00 9 6 0.00 0.00 0.06 0.00 0.00 -0.13 -0.01 0.03 0.00 10 1 0.00 0.00 -0.31 0.00 0.00 0.82 -0.05 0.07 0.00 11 1 0.00 0.00 -0.28 0.00 0.00 -0.52 -0.26 0.22 0.00 12 1 0.00 0.00 0.82 0.00 0.00 0.16 0.02 -0.10 0.00 13 1 0.00 0.00 -0.34 0.00 0.00 -0.03 -0.21 -0.16 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 15 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 -0.02 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.05 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.16 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.38 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.16 0.00 25 26 27 A' A' A' Frequencies -- 1089.2909 1119.1783 1163.6674 Red. masses -- 2.4686 2.7074 2.3288 Frc consts -- 1.7258 1.9980 1.8580 IR Inten -- 5.0840 56.3111 75.0791 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.08 0.00 -0.01 -0.07 0.00 -0.08 -0.12 0.00 2 8 -0.02 -0.09 0.00 0.02 0.09 0.00 0.01 0.17 0.00 3 6 0.07 -0.02 0.00 -0.09 0.02 0.00 -0.01 -0.03 0.00 4 6 -0.03 0.05 0.00 0.15 0.07 0.00 0.17 -0.09 0.00 5 6 -0.05 -0.01 0.00 0.11 0.08 0.00 -0.03 -0.01 0.00 6 6 0.02 0.14 0.00 -0.14 -0.13 0.00 -0.04 0.07 0.00 7 6 0.18 0.04 0.00 0.07 0.05 0.00 0.04 -0.02 0.00 8 6 0.00 -0.20 0.00 0.03 0.03 0.00 -0.08 0.00 0.00 9 6 -0.11 -0.02 0.00 -0.14 -0.09 0.00 0.06 0.05 0.00 10 1 -0.46 0.25 0.00 -0.43 0.12 0.00 0.02 0.08 0.00 11 1 -0.26 -0.32 0.00 0.27 0.12 0.00 -0.60 -0.20 0.00 12 1 0.22 0.30 0.00 0.13 0.59 0.00 0.02 -0.23 0.00 13 1 -0.32 0.41 0.00 -0.21 -0.09 0.00 -0.30 0.27 0.00 14 8 0.01 -0.02 0.00 0.03 -0.05 0.00 -0.01 0.01 0.00 15 1 0.07 -0.09 0.00 -0.24 0.29 0.00 0.13 -0.16 0.00 16 8 -0.01 0.02 0.00 0.00 -0.06 0.00 0.00 -0.05 0.00 17 1 0.01 0.06 -0.01 -0.01 -0.05 0.00 0.08 -0.21 0.05 18 1 -0.01 0.01 0.00 0.00 -0.03 0.00 0.07 0.33 0.00 19 1 0.01 0.06 0.01 -0.01 -0.05 0.00 0.08 -0.21 -0.05 28 29 30 A" A' A' Frequencies -- 1176.7798 1197.3995 1208.5113 Red. masses -- 1.2514 1.0980 1.4486 Frc consts -- 1.0210 0.9275 1.2466 IR Inten -- 0.5299 19.6691 28.8712 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.13 -0.01 0.00 0.00 -0.13 0.01 0.00 2 8 0.00 0.00 0.06 0.00 0.01 0.00 0.05 0.00 0.00 3 6 0.00 0.00 0.01 0.02 -0.01 0.00 0.08 -0.03 0.00 4 6 0.00 0.00 0.00 -0.03 -0.01 0.00 -0.09 0.04 0.00 5 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 0.01 0.00 6 6 0.00 0.00 0.00 0.03 -0.02 0.00 0.02 -0.01 0.00 7 6 0.00 0.00 0.00 -0.01 0.05 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.04 -0.01 0.00 0.03 -0.01 0.00 9 6 0.00 0.00 0.00 0.01 -0.01 0.00 -0.03 -0.01 0.00 10 1 0.00 0.00 0.00 0.28 -0.22 0.00 -0.06 0.02 0.00 11 1 0.00 0.00 0.00 -0.49 -0.19 0.00 0.30 0.09 0.00 12 1 0.00 0.00 0.00 0.06 0.64 0.00 0.00 -0.01 0.00 13 1 0.00 0.00 0.00 0.32 -0.25 0.00 0.09 -0.06 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 15 1 0.00 0.00 0.00 -0.04 0.05 0.00 -0.05 0.06 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 17 1 0.09 0.64 0.17 0.02 -0.02 0.01 0.25 -0.32 0.09 18 1 0.00 0.00 0.28 0.02 0.07 0.00 0.12 0.69 0.00 19 1 -0.09 -0.64 0.17 0.02 -0.02 -0.01 0.25 -0.32 -0.09 31 32 33 A' A' A' Frequencies -- 1220.6051 1259.5486 1302.0981 Red. masses -- 1.2971 4.4863 3.2355 Frc consts -- 1.1386 4.1934 3.2321 IR Inten -- 28.5540 191.0263 177.0340 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.06 -0.15 0.00 -0.04 0.09 0.00 2 8 -0.01 0.00 0.00 -0.11 0.20 0.00 0.09 -0.13 0.00 3 6 0.03 -0.01 0.00 0.22 -0.14 0.00 -0.17 0.10 0.00 4 6 -0.08 0.00 0.00 -0.06 0.18 0.00 0.12 0.21 0.00 5 6 0.07 0.05 0.00 -0.17 0.21 0.00 -0.08 0.13 0.00 6 6 -0.06 0.03 0.00 0.05 0.01 0.00 -0.02 -0.01 0.00 7 6 0.00 -0.04 0.00 0.07 0.02 0.00 0.04 0.02 0.00 8 6 0.01 -0.01 0.00 -0.03 -0.03 0.00 -0.07 0.00 0.00 9 6 0.01 -0.01 0.00 -0.01 -0.11 0.00 0.05 -0.13 0.00 10 1 0.37 -0.30 0.00 0.15 -0.23 0.00 0.44 -0.44 0.00 11 1 -0.15 -0.07 0.00 0.25 0.08 0.00 -0.16 -0.04 0.00 12 1 -0.02 -0.17 0.00 0.04 -0.30 0.00 0.01 -0.28 0.00 13 1 -0.40 0.28 0.00 0.27 -0.14 0.00 -0.09 0.05 0.00 14 8 0.06 -0.03 0.00 0.03 -0.12 0.00 -0.01 -0.08 0.00 15 1 -0.40 0.54 0.00 0.13 -0.26 0.00 0.23 -0.38 0.00 16 8 0.00 0.01 0.00 -0.03 -0.04 0.00 -0.01 0.00 0.00 17 1 -0.01 0.02 0.00 -0.24 0.29 -0.04 0.13 -0.17 0.01 18 1 0.00 0.00 0.00 0.04 -0.14 0.00 -0.02 0.09 0.00 19 1 -0.01 0.02 0.00 -0.24 0.29 0.04 0.13 -0.17 -0.01 34 35 36 A' A' A' Frequencies -- 1351.9147 1383.4759 1488.9501 Red. masses -- 2.2479 2.3358 2.4413 Frc consts -- 2.4206 2.6341 3.1889 IR Inten -- 208.4545 76.2296 129.9671 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 2 8 0.02 -0.04 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 3 6 -0.05 0.04 0.00 -0.01 0.02 0.00 0.04 -0.01 0.00 4 6 -0.02 -0.15 0.00 0.01 0.06 0.00 -0.05 0.14 0.00 5 6 -0.07 0.17 0.00 -0.13 -0.09 0.00 0.15 -0.10 0.00 6 6 -0.09 0.09 0.00 0.09 -0.09 0.00 -0.10 -0.02 0.00 7 6 0.05 -0.04 0.00 0.00 0.15 0.00 -0.04 0.12 0.00 8 6 0.09 0.05 0.00 -0.11 -0.01 0.00 0.18 0.03 0.00 9 6 -0.03 0.00 0.00 0.17 -0.09 0.00 -0.03 -0.09 0.00 10 1 -0.32 0.22 0.00 -0.39 0.35 0.00 -0.19 0.00 0.00 11 1 -0.31 -0.11 0.00 -0.14 -0.02 0.00 -0.57 -0.28 0.00 12 1 0.02 -0.32 0.00 -0.05 -0.22 0.00 -0.12 -0.53 0.00 13 1 0.56 -0.38 0.00 0.03 -0.06 0.00 0.10 -0.19 0.00 14 8 0.06 -0.09 0.00 0.05 0.01 0.00 -0.04 0.04 0.00 15 1 -0.17 0.19 0.00 -0.43 0.59 0.00 0.12 -0.15 0.00 16 8 0.02 0.02 0.00 -0.01 -0.01 0.00 -0.02 -0.02 0.00 17 1 0.02 -0.05 -0.01 0.02 -0.02 0.00 0.02 0.12 0.07 18 1 -0.01 -0.01 0.00 -0.02 -0.04 0.00 0.03 0.08 0.00 19 1 0.02 -0.05 0.01 0.02 -0.02 0.00 0.02 0.12 -0.07 37 38 39 A' A' A" Frequencies -- 1510.0199 1521.9788 1529.3251 Red. masses -- 1.1358 1.1395 1.0504 Frc consts -- 1.5259 1.5552 1.4475 IR Inten -- 1.5970 57.1754 4.4875 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 0.00 0.04 -0.04 0.00 0.00 0.00 -0.06 2 8 0.00 0.03 0.00 0.03 -0.04 0.00 0.00 0.00 -0.01 3 6 0.04 0.00 0.00 -0.04 0.01 0.00 0.00 0.00 0.00 4 6 -0.02 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 5 6 0.02 -0.01 0.00 0.01 0.03 0.00 0.00 0.00 0.00 6 6 -0.01 0.00 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 7 6 -0.01 0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 8 6 0.02 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 9 6 0.00 -0.01 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 10 1 -0.02 0.00 0.00 -0.07 0.06 0.00 0.00 0.00 0.00 11 1 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 -0.04 0.00 -0.01 0.05 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 0.00 -0.09 0.06 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.02 -0.02 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 16 8 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 17 1 -0.26 -0.51 -0.38 -0.44 0.17 -0.19 0.37 -0.30 0.07 18 1 -0.07 -0.19 0.00 0.25 0.63 0.00 0.00 0.00 0.73 19 1 -0.26 -0.51 0.38 -0.44 0.17 0.19 -0.37 0.30 0.07 40 41 42 A' A' A' Frequencies -- 1544.0390 1642.6255 1660.7798 Red. masses -- 2.2067 5.6753 5.8146 Frc consts -- 3.0997 9.0222 9.4492 IR Inten -- 10.3409 7.3778 60.3859 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 2 8 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.02 0.01 0.00 -0.03 -0.03 0.00 -0.03 -0.05 0.00 4 6 -0.11 -0.02 0.00 -0.10 -0.23 0.00 0.16 -0.04 0.00 5 6 0.03 0.15 0.00 0.19 0.24 0.00 -0.26 0.02 0.00 6 6 0.11 -0.07 0.00 0.02 -0.23 0.00 0.27 -0.17 0.00 7 6 -0.09 -0.09 0.00 0.05 0.38 0.00 -0.15 0.10 0.00 8 6 0.06 0.12 0.00 -0.13 -0.18 0.00 0.31 0.01 0.00 9 6 0.10 -0.10 0.00 0.00 0.11 0.00 -0.31 0.12 0.00 10 1 -0.39 0.27 0.00 0.12 0.03 0.00 0.22 -0.31 0.00 11 1 -0.31 -0.01 0.00 0.16 -0.08 0.00 -0.31 -0.25 0.00 12 1 -0.07 0.29 0.00 -0.06 -0.51 0.00 -0.19 -0.10 0.00 13 1 -0.41 0.33 0.00 -0.27 -0.03 0.00 -0.30 0.25 0.00 14 8 -0.02 -0.03 0.00 -0.05 -0.02 0.00 0.03 -0.01 0.00 15 1 0.17 -0.26 0.00 0.24 -0.35 0.00 -0.15 0.20 0.00 16 8 0.00 0.00 0.00 0.03 0.04 0.00 0.02 0.03 0.00 17 1 0.16 -0.04 0.08 0.06 -0.02 0.02 0.01 -0.02 0.00 18 1 -0.08 -0.20 0.00 -0.03 -0.06 0.00 -0.01 -0.02 0.00 19 1 0.16 -0.04 -0.08 0.06 -0.02 -0.02 0.01 -0.02 0.00 43 44 45 A' A' A' Frequencies -- 1770.0279 3082.9233 3158.4805 Red. masses -- 12.0561 1.0284 1.0893 Frc consts -- 22.2544 5.7589 6.4025 IR Inten -- 274.9339 44.9118 16.1677 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.00 -0.01 0.04 0.00 0.01 0.00 0.00 2 8 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.31 0.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.04 -0.04 0.00 0.00 0.00 0.00 -0.05 -0.07 0.00 7 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.01 0.00 0.00 8 6 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.04 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.18 -0.08 0.00 0.00 0.00 0.00 0.01 0.01 0.00 11 1 0.06 -0.02 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 12 1 -0.02 -0.04 0.00 0.00 0.00 0.00 -0.19 0.02 0.00 13 1 -0.04 0.02 0.00 0.00 0.00 0.00 0.58 0.77 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 8 -0.22 -0.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 0.13 0.05 -0.27 -0.16 0.45 -0.03 -0.02 0.05 18 1 0.06 0.06 0.00 0.60 -0.21 0.00 -0.11 0.04 0.00 19 1 -0.02 0.13 -0.05 -0.27 -0.16 -0.45 -0.03 -0.02 -0.05 46 47 48 A' A" A' Frequencies -- 3160.5893 3177.7141 3198.5762 Red. masses -- 1.1067 1.1085 1.0890 Frc consts -- 6.5137 6.5948 6.5646 IR Inten -- 29.2401 26.0649 9.7415 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.00 0.00 0.00 0.00 0.10 0.00 0.00 0.00 2 8 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 0.00 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 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 9 6 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 -0.04 -0.06 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.21 0.53 0.00 12 1 0.03 0.00 0.00 0.00 0.00 0.00 0.79 -0.09 0.00 13 1 -0.09 -0.11 0.00 0.00 0.00 0.00 0.10 0.14 0.00 14 8 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.20 -0.14 0.37 0.36 0.21 -0.57 0.00 0.00 0.00 18 1 -0.71 0.25 0.00 0.00 0.00 0.02 0.00 0.00 0.00 19 1 -0.20 -0.14 -0.37 -0.36 -0.21 -0.57 0.00 0.00 0.00 49 50 51 A' A' A' Frequencies -- 3215.4358 3253.8760 3743.9711 Red. masses -- 1.0953 1.0911 1.0658 Frc consts -- 6.6721 6.8064 8.8019 IR Inten -- 16.0686 4.6897 46.9058 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 8 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 0.00 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.02 -0.07 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 9 6 0.00 0.01 0.00 -0.05 -0.07 0.00 0.00 0.00 0.00 10 1 -0.08 -0.11 0.00 0.61 0.78 0.00 0.00 0.00 0.00 11 1 -0.29 0.75 0.00 -0.06 0.14 0.00 0.00 0.00 0.00 12 1 -0.56 0.06 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 13 1 -0.05 -0.07 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.04 0.00 15 1 0.00 0.00 0.00 0.00 0.00 0.00 0.77 0.63 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 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 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 152.04734 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 954.890231 1945.260624 2888.714873 X 0.952849 0.303446 0.000000 Y -0.303446 0.952849 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09071 0.04453 0.02998 Rotational constants (GHZ): 1.89000 0.92776 0.62476 1 imaginary frequencies ignored. Zero-point vibrational energy 387644.7 (Joules/Mol) 92.64931 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 23.86 173.56 293.23 353.65 391.70 (Kelvin) 404.94 542.16 545.08 639.78 646.17 775.86 781.41 835.27 911.78 987.25 992.05 1086.09 1119.60 1224.55 1230.68 1390.10 1440.76 1450.34 1567.24 1610.25 1674.26 1693.12 1722.79 1738.78 1756.18 1812.21 1873.43 1945.10 1990.51 2142.26 2172.58 2189.79 2200.36 2221.52 2363.37 2389.49 2546.67 4435.63 4544.34 4547.38 4572.02 4602.03 4626.29 4681.60 5386.73 Zero-point correction= 0.147646 (Hartree/Particle) Thermal correction to Energy= 0.156791 Thermal correction to Enthalpy= 0.157735 Thermal correction to Gibbs Free Energy= 0.112097 Sum of electronic and zero-point Energies= -535.162857 Sum of electronic and thermal Energies= -535.153713 Sum of electronic and thermal Enthalpies= -535.152768 Sum of electronic and thermal Free Energies= -535.198406 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.388 35.076 96.053 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.967 Rotational 0.889 2.981 30.063 Vibrational 96.610 29.114 25.023 Vibration 1 0.593 1.986 7.006 Vibration 2 0.609 1.932 3.090 Vibration 3 0.639 1.834 2.098 Vibration 4 0.660 1.770 1.761 Vibration 5 0.675 1.724 1.582 Vibration 6 0.681 1.708 1.525 Vibration 7 0.747 1.520 1.052 Vibration 8 0.749 1.515 1.044 Vibration 9 0.804 1.373 0.812 Vibration 10 0.808 1.363 0.798 Vibration 11 0.894 1.163 0.567 Vibration 12 0.898 1.155 0.559 Vibration 13 0.937 1.073 0.484 Q Log10(Q) Ln(Q) Total Bot 0.274764D-51 -51.561041 -118.723684 Total V=0 0.224542D+17 16.351298 37.650254 Vib (Bot) 0.449647D-65 -65.347129 -150.467324 Vib (Bot) 1 0.124934D+02 1.096680 2.525200 Vib (Bot) 2 0.169388D+01 0.228882 0.527020 Vib (Bot) 3 0.976914D+00 -0.010144 -0.023357 Vib (Bot) 4 0.795593D+00 -0.099309 -0.228667 Vib (Bot) 5 0.709074D+00 -0.149308 -0.343795 Vib (Bot) 6 0.682595D+00 -0.165837 -0.381853 Vib (Bot) 7 0.480878D+00 -0.317965 -0.732141 Vib (Bot) 8 0.477635D+00 -0.320904 -0.738909 Vib (Bot) 9 0.387313D+00 -0.411938 -0.948521 Vib (Bot) 10 0.382110D+00 -0.417811 -0.962046 Vib (Bot) 11 0.294014D+00 -0.531631 -1.224127 Vib (Bot) 12 0.290861D+00 -0.536315 -1.234910 Vib (Bot) 13 0.262340D+00 -0.581135 -1.338114 Vib (V=0) 0.367460D+03 2.565210 5.906614 Vib (V=0) 1 0.130034D+02 1.114057 2.565211 Vib (V=0) 2 0.226613D+01 0.355285 0.818074 Vib (V=0) 3 0.159743D+01 0.203423 0.468398 Vib (V=0) 4 0.143966D+01 0.158261 0.364410 Vib (V=0) 5 0.136763D+01 0.135969 0.313081 Vib (V=0) 6 0.134613D+01 0.129087 0.297234 Vib (V=0) 7 0.119372D+01 0.076902 0.177072 Vib (V=0) 8 0.119147D+01 0.076084 0.175190 Vib (V=0) 9 0.113246D+01 0.054025 0.124396 Vib (V=0) 10 0.112929D+01 0.052806 0.121591 Vib (V=0) 11 0.108004D+01 0.033439 0.076997 Vib (V=0) 12 0.107845D+01 0.032799 0.075521 Vib (V=0) 13 0.106464D+01 0.027204 0.062640 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.736925D+08 7.867423 18.115412 Rotational 0.829210D+06 5.918664 13.628228 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000371 0.000000000 0.000007221 2 8 -0.000005670 0.000000000 -0.000022801 3 6 -0.000018474 0.000000000 0.000019816 4 6 -0.000020153 0.000000000 -0.000028524 5 6 0.000002588 0.000000000 0.000014142 6 6 0.000003124 0.000000000 0.000003857 7 6 0.000012337 0.000000000 -0.000009429 8 6 0.000004672 0.000000000 0.000017747 9 6 0.000013109 0.000000000 0.000000199 10 1 -0.000004382 0.000000000 0.000003900 11 1 -0.000003628 0.000000000 0.000008676 12 1 -0.000001080 0.000000000 -0.000000093 13 1 -0.000000512 0.000000000 -0.000000866 14 8 -0.000004964 0.000000000 -0.000006542 15 1 0.000009359 0.000000000 -0.000005614 16 8 0.000004936 0.000000000 0.000010448 17 1 0.000004961 -0.000001680 -0.000002807 18 1 -0.000001553 0.000000000 -0.000006523 19 1 0.000004961 0.000001680 -0.000002807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028524 RMS 0.000008481 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022579 RMS 0.000006980 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01199 0.00006 0.00724 0.01037 0.01648 Eigenvalues --- 0.01723 0.02038 0.02126 0.02358 0.02622 Eigenvalues --- 0.02775 0.02897 0.03398 0.06712 0.08624 Eigenvalues --- 0.09135 0.11047 0.11733 0.12296 0.12425 Eigenvalues --- 0.12750 0.13213 0.17054 0.17610 0.18675 Eigenvalues --- 0.18710 0.18747 0.19395 0.19763 0.21539 Eigenvalues --- 0.22795 0.29925 0.33628 0.34148 0.34440 Eigenvalues --- 0.34964 0.35427 0.36153 0.36336 0.36889 Eigenvalues --- 0.37267 0.38266 0.41704 0.45740 0.47118 Eigenvalues --- 0.48066 0.50576 0.51461 0.52808 0.86542 Eigenvalues --- 1.41558 Eigenvalue 1 is -1.20D-02 should be greater than 0.000000 Eigenvector: D6 D7 D8 D9 D2 1 0.48609 0.45579 0.41030 0.37999 -0.24872 D1 D3 D5 D13 D4 1 -0.24039 -0.24039 0.16124 0.09919 0.08771 Angle between quadratic step and forces= 26.28 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012925 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.98D-11 for atom 19. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69960 -0.00001 0.00000 -0.00004 -0.00004 2.69956 R2 2.06091 0.00000 0.00000 0.00000 0.00000 2.06091 R3 2.06470 0.00000 0.00000 0.00000 0.00000 2.06470 R4 2.06091 0.00000 0.00000 0.00000 0.00000 2.06091 R5 2.55634 0.00000 0.00000 -0.00001 -0.00001 2.55633 R6 2.88894 0.00002 0.00000 0.00010 0.00010 2.88904 R7 2.29727 0.00001 0.00000 0.00000 0.00000 2.29727 R8 2.67158 0.00000 0.00000 -0.00001 -0.00001 2.67157 R9 2.67114 0.00002 0.00000 0.00007 0.00007 2.67121 R10 2.65222 0.00001 0.00000 0.00003 0.00003 2.65224 R11 2.58004 0.00001 0.00000 0.00003 0.00003 2.58008 R12 2.62169 0.00000 0.00000 -0.00001 -0.00001 2.62169 R13 2.05851 0.00000 0.00000 0.00001 0.00001 2.05852 R14 2.63595 0.00002 0.00000 0.00004 0.00004 2.63600 R15 2.05322 0.00000 0.00000 0.00000 0.00000 2.05322 R16 2.62165 0.00001 0.00000 0.00000 0.00000 2.62165 R17 2.05134 0.00000 0.00000 0.00000 0.00000 2.05135 R18 2.04538 0.00000 0.00000 0.00001 0.00001 2.04538 R19 1.83325 0.00001 0.00000 0.00001 0.00001 1.83326 A1 1.95376 0.00000 0.00000 -0.00002 -0.00002 1.95373 A2 1.81196 0.00001 0.00000 0.00005 0.00005 1.81201 A3 1.95376 0.00000 0.00000 -0.00002 -0.00002 1.95373 A4 1.91429 0.00000 0.00000 0.00002 0.00002 1.91431 A5 1.91324 0.00000 0.00000 -0.00004 -0.00004 1.91321 A6 1.91429 0.00000 0.00000 0.00002 0.00002 1.91431 A7 2.31672 -0.00002 0.00000 -0.00015 -0.00015 2.31657 A8 2.22922 -0.00002 0.00000 -0.00009 -0.00009 2.22913 A9 1.99614 0.00002 0.00000 0.00008 0.00008 1.99621 A10 2.05783 0.00000 0.00000 0.00002 0.00002 2.05785 A11 2.30615 0.00001 0.00000 0.00014 0.00014 2.30628 A12 1.95231 0.00000 0.00000 -0.00007 -0.00007 1.95224 A13 2.02473 -0.00001 0.00000 -0.00007 -0.00007 2.02466 A14 2.10512 0.00000 0.00000 0.00000 0.00000 2.10512 A15 2.11589 0.00001 0.00000 0.00009 0.00009 2.11598 A16 2.06218 -0.00002 0.00000 -0.00009 -0.00009 2.06209 A17 2.12040 0.00001 0.00000 0.00006 0.00006 2.12046 A18 2.06789 -0.00001 0.00000 -0.00006 -0.00006 2.06783 A19 2.09489 0.00000 0.00000 0.00000 0.00000 2.09490 A20 2.08018 -0.00001 0.00000 -0.00005 -0.00005 2.08013 A21 2.09100 0.00000 0.00000 -0.00002 -0.00002 2.09098 A22 2.11201 0.00001 0.00000 0.00007 0.00007 2.11207 A23 2.08108 0.00000 0.00000 -0.00002 -0.00002 2.08105 A24 2.10822 0.00001 0.00000 0.00006 0.00006 2.10828 A25 2.09388 0.00000 0.00000 -0.00003 -0.00003 2.09385 A26 2.15487 0.00001 0.00000 0.00008 0.00008 2.15495 A27 2.03148 -0.00001 0.00000 -0.00004 -0.00004 2.03144 A28 2.09683 0.00000 0.00000 -0.00003 -0.00003 2.09680 A29 1.89248 -0.00001 0.00000 -0.00005 -0.00005 1.89243 D1 -1.07812 0.00000 0.00000 0.00004 0.00004 -1.07808 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 1.07812 0.00000 0.00000 -0.00004 -0.00004 1.07808 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000439 0.001800 YES RMS Displacement 0.000129 0.001200 YES Predicted change in Energy=-1.078547D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4286 -DE/DX = 0.0 ! ! R2 R(1,17) 1.0906 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0926 -DE/DX = 0.0 ! ! R4 R(1,19) 1.0906 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3528 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5288 -DE/DX = 0.0 ! ! R7 R(3,16) 1.2157 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4137 -DE/DX = 0.0 ! ! R9 R(4,9) 1.4135 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4035 -DE/DX = 0.0 ! ! R11 R(5,14) 1.3653 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3873 -DE/DX = 0.0 ! ! R13 R(6,13) 1.0893 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3949 -DE/DX = 0.0 ! ! R15 R(7,12) 1.0865 -DE/DX = 0.0 ! ! R16 R(8,9) 1.3873 -DE/DX = 0.0 ! ! R17 R(8,11) 1.0855 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0824 -DE/DX = 0.0 ! ! R19 R(14,15) 0.9701 -DE/DX = 0.0 ! ! A1 A(2,1,17) 111.9419 -DE/DX = 0.0 ! ! A2 A(2,1,18) 103.8178 -DE/DX = 0.0 ! ! A3 A(2,1,19) 111.9419 -DE/DX = 0.0 ! ! A4 A(17,1,18) 109.6808 -DE/DX = 0.0 ! ! A5 A(17,1,19) 109.6209 -DE/DX = 0.0 ! ! A6 A(18,1,19) 109.6808 -DE/DX = 0.0 ! ! A7 A(1,2,3) 132.7384 -DE/DX = 0.0 ! ! A8 A(2,3,4) 127.7248 -DE/DX = 0.0 ! ! A9 A(2,3,16) 114.3703 -DE/DX = 0.0 ! ! A10 A(4,3,16) 117.9049 -DE/DX = 0.0 ! ! A11 A(3,4,5) 132.1325 -DE/DX = 0.0 ! ! A12 A(3,4,9) 111.8593 -DE/DX = 0.0 ! ! A13 A(5,4,9) 116.0083 -DE/DX = 0.0 ! ! A14 A(4,5,6) 120.6142 -DE/DX = 0.0 ! ! A15 A(4,5,14) 121.2314 -DE/DX = 0.0 ! ! A16 A(6,5,14) 118.1544 -DE/DX = 0.0 ! ! A17 A(5,6,7) 121.4899 -DE/DX = 0.0 ! ! A18 A(5,6,13) 118.4815 -DE/DX = 0.0 ! ! A19 A(7,6,13) 120.0286 -DE/DX = 0.0 ! ! A20 A(6,7,8) 119.1855 -DE/DX = 0.0 ! ! A21 A(6,7,12) 119.8056 -DE/DX = 0.0 ! ! A22 A(8,7,12) 121.009 -DE/DX = 0.0 ! ! A23 A(7,8,9) 119.2371 -DE/DX = 0.0 ! ! A24 A(7,8,11) 120.7922 -DE/DX = 0.0 ! ! A25 A(9,8,11) 119.9707 -DE/DX = 0.0 ! ! A26 A(4,9,8) 123.4651 -DE/DX = 0.0 ! ! A27 A(4,9,10) 116.3953 -DE/DX = 0.0 ! ! A28 A(8,9,10) 120.1395 -DE/DX = 0.0 ! ! A29 A(5,14,15) 108.4313 -DE/DX = 0.0 ! ! D1 D(17,1,2,3) -61.772 -DE/DX = 0.0 ! ! D2 D(18,1,2,3) 180.0 -DE/DX = 0.0 ! ! D3 D(19,1,2,3) 61.772 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,16) 180.0 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D7 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D8 D(16,3,4,5) 180.0 -DE/DX = 0.0 ! ! D9 D(16,3,4,9) 0.0 -DE/DX = 0.0 ! ! D10 D(3,4,5,6) 180.0 -DE/DX = 0.0 ! ! D11 D(3,4,5,14) 0.0 -DE/DX = 0.0 ! ! D12 D(9,4,5,6) 0.0 -DE/DX = 0.0 ! ! D13 D(9,4,5,14) 180.0 -DE/DX = 0.0 ! ! D14 D(3,4,9,8) 180.0 -DE/DX = 0.0 ! ! D15 D(3,4,9,10) 0.0 -DE/DX = 0.0 ! ! D16 D(5,4,9,8) 0.0 -DE/DX = 0.0 ! ! D17 D(5,4,9,10) 180.0 -DE/DX = 0.0 ! ! D18 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D19 D(4,5,6,13) 180.0 -DE/DX = 0.0 ! ! D20 D(14,5,6,7) 180.0 -DE/DX = 0.0 ! ! D21 D(14,5,6,13) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,14,15) 180.0 -DE/DX = 0.0 ! ! D23 D(6,5,14,15) 0.0 -DE/DX = 0.0 ! ! D24 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D25 D(5,6,7,12) 180.0 -DE/DX = 0.0 ! ! D26 D(13,6,7,8) 180.0 -DE/DX = 0.0 ! ! D27 D(13,6,7,12) 0.0 -DE/DX = 0.0 ! ! D28 D(6,7,8,9) 0.0 -DE/DX = 0.0 ! ! D29 D(6,7,8,11) 180.0 -DE/DX = 0.0 ! ! D30 D(12,7,8,9) 180.0 -DE/DX = 0.0 ! ! D31 D(12,7,8,11) 0.0 -DE/DX = 0.0 ! ! D32 D(7,8,9,4) 0.0 -DE/DX = 0.0 ! ! D33 D(7,8,9,10) 180.0 -DE/DX = 0.0 ! ! D34 D(11,8,9,4) 180.0 -DE/DX = 0.0 ! ! D35 D(11,8,9,10) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C8H8O3\SBLOCK\10-Jan-2018\0\ \#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\ \Methyl Salicylate\\0,1\C,-0.4958495613,0.,0.3009068213\O,0.075970526, 0.,1.6100384116\C,1.3539243608,0.,2.0536432636\C,2.6341283894,0.,1.218 0626982\C,2.8552921553,0.,-0.1782676789\C,4.160100056,0.,-0.6952454396 \C,5.2695907756,0.,0.1376673187\C,5.0824371121,0.,1.5199418013\C,3.791 8851916,0.,2.0289896638\H,3.6297867519,0.,3.0991492697\H,5.9319430493, 0.,2.1957403333\H,6.2675109731,0.,-0.2920697802\H,4.2903536373,0.,-1.7 767441621\O,1.8129691173,0.,-1.0600856361\H,2.173242691,0.,-1.96081909 92\O,1.4646794801,0.,3.2642490543\H,-0.2205070659,0.8912823548,-0.2640 561261\H,-1.5725702074,0.,0.486455417\H,-0.2205070659,-0.8912823548,-0 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M. S. GORDON, OCT. 5, 1984 Job cpu time: 0 days 0 hours 7 minutes 11.8 seconds. File lengths (MBytes): RWF= 78 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 10 14:38:28 2018.