Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/200502/Gau-15327.inp" -scrdir="/scratch/webmo-13362/200502/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 15328. 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 15-Jan-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N M062X/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=-55/1,2,3; 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=-55/1,2,3; 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; ------------ Benzoic acid ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 C 5 B7 6 A6 1 D5 0 O 8 B8 5 A7 6 D6 0 O 8 B9 5 A8 6 D7 0 H 10 B10 8 A9 5 D8 0 H 4 B11 5 A10 6 D9 0 H 3 B12 4 A11 5 D10 0 H 2 B13 1 A12 6 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.39756 B2 1.3971 B3 1.39454 B4 1.40058 B5 1.39312 B6 1.08638 B7 1.48478 B8 1.22162 B9 1.36196 B10 0.97965 B11 1.08541 B12 1.08718 B13 1.0874 B14 1.08714 A1 119.9746 A2 120.34735 A3 119.4226 A4 120.11445 A5 121.37499 A6 117.61312 A7 125.09925 A8 112.68416 A9 104.99445 A10 119.93108 A11 119.68382 A12 120.03095 A13 120.05305 D1 0. D2 0. D3 0. D4 180. D5 180. D6 0. D7 180. D8 180. D9 180. D10 180. D11 180. D12 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3976 estimate D2E/DX2 ! ! R2 R(1,6) 1.3931 estimate D2E/DX2 ! ! R3 R(1,15) 1.0871 estimate D2E/DX2 ! ! R4 R(2,3) 1.3971 estimate D2E/DX2 ! ! R5 R(2,14) 1.0874 estimate D2E/DX2 ! ! R6 R(3,4) 1.3945 estimate D2E/DX2 ! ! R7 R(3,13) 1.0872 estimate D2E/DX2 ! ! R8 R(4,5) 1.4006 estimate D2E/DX2 ! ! R9 R(4,12) 1.0854 estimate D2E/DX2 ! ! R10 R(5,6) 1.4001 estimate D2E/DX2 ! ! R11 R(5,8) 1.4848 estimate D2E/DX2 ! ! R12 R(6,7) 1.0864 estimate D2E/DX2 ! ! R13 R(8,9) 1.2216 estimate D2E/DX2 ! ! R14 R(8,10) 1.362 estimate D2E/DX2 ! ! R15 R(10,11) 0.9797 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.1144 estimate D2E/DX2 ! ! A2 A(2,1,15) 120.053 estimate D2E/DX2 ! ! A3 A(6,1,15) 119.8325 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.9746 estimate D2E/DX2 ! ! A5 A(1,2,14) 120.031 estimate D2E/DX2 ! ! A6 A(3,2,14) 119.9944 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.3474 estimate D2E/DX2 ! ! A8 A(2,3,13) 119.9688 estimate D2E/DX2 ! ! A9 A(4,3,13) 119.6838 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.4226 estimate D2E/DX2 ! ! A11 A(3,4,12) 120.6463 estimate D2E/DX2 ! ! A12 A(5,4,12) 119.9311 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4192 estimate D2E/DX2 ! ! A14 A(4,5,8) 121.9677 estimate D2E/DX2 ! ! A15 A(6,5,8) 117.6131 estimate D2E/DX2 ! ! A16 A(1,6,5) 119.7218 estimate D2E/DX2 ! ! A17 A(1,6,7) 121.375 estimate D2E/DX2 ! ! A18 A(5,6,7) 118.9032 estimate D2E/DX2 ! ! A19 A(5,8,9) 125.0993 estimate D2E/DX2 ! ! A20 A(5,8,10) 112.6842 estimate D2E/DX2 ! ! A21 A(9,8,10) 122.2166 estimate D2E/DX2 ! ! A22 A(8,10,11) 104.9945 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,14) 180.0 estimate D2E/DX2 ! ! D3 D(15,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(15,1,2,14) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D7 D(15,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(15,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,13) 180.0 estimate D2E/DX2 ! ! D11 D(14,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(14,2,3,13) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,12) 180.0 estimate D2E/DX2 ! ! D15 D(13,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(13,3,4,12) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D18 D(3,4,5,8) 180.0 estimate D2E/DX2 ! ! D19 D(12,4,5,6) 180.0 estimate D2E/DX2 ! ! D20 D(12,4,5,8) 0.0 estimate D2E/DX2 ! ! D21 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D22 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D23 D(8,5,6,1) 180.0 estimate D2E/DX2 ! ! D24 D(8,5,6,7) 0.0 estimate D2E/DX2 ! ! D25 D(4,5,8,9) 180.0 estimate D2E/DX2 ! ! D26 D(4,5,8,10) 0.0 estimate D2E/DX2 ! ! D27 D(6,5,8,9) 0.0 estimate D2E/DX2 ! ! D28 D(6,5,8,10) 180.0 estimate D2E/DX2 ! ! D29 D(5,8,10,11) 180.0 estimate D2E/DX2 ! ! D30 D(9,8,10,11) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 77 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.397562 3 6 0 1.210236 0.000000 2.095577 4 6 0 2.421840 0.000000 1.405106 5 6 0 2.415596 0.000000 0.004539 6 6 0 1.205086 0.000000 -0.698970 7 1 0 1.228985 0.000000 -1.785083 8 6 0 3.671685 0.000000 -0.787171 9 8 0 3.732982 0.000000 -2.007251 10 8 0 4.786070 0.000000 -0.004180 11 1 0 5.537483 0.000000 -0.632745 12 1 0 3.364890 0.000000 1.942480 13 1 0 1.210127 0.000000 3.182759 14 1 0 -0.941424 0.000000 1.941772 15 1 0 -0.940986 0.000000 -0.544441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397562 0.000000 3 C 2.419941 1.397103 0.000000 4 C 2.799934 2.421852 1.394538 0.000000 5 C 2.415600 2.788480 2.413573 1.400581 0.000000 6 C 1.393123 2.418198 2.794552 2.430561 1.400093 7 H 2.167239 3.411691 3.880706 3.405908 2.147276 8 C 3.755118 4.272509 3.790642 2.523527 1.484777 9 O 4.238420 5.052515 4.816372 3.655580 2.404746 10 O 4.786071 4.987118 4.146754 2.752393 2.370490 11 H 5.573516 5.897954 5.115546 3.722911 3.186269 12 H 3.885321 3.408727 2.160086 1.085410 2.157957 13 H 3.405049 2.156695 1.087182 2.151349 3.399153 14 H 2.157952 1.087402 2.157150 3.405812 3.875881 15 H 1.087139 2.157969 3.405503 3.887072 3.401179 6 7 8 9 10 6 C 0.000000 7 H 1.086376 0.000000 8 C 2.468175 2.638676 0.000000 9 O 2.846376 2.513833 1.221619 0.000000 10 O 3.647763 3.977998 1.361957 2.263026 0.000000 11 H 4.332903 4.459937 1.872177 2.268367 0.979651 12 H 3.412040 4.296140 2.746838 3.966846 2.410236 13 H 3.881732 4.967878 4.671147 5.770702 4.789984 14 H 3.403090 4.312786 5.359842 6.119220 6.049042 15 H 2.151628 2.499594 4.619053 4.897529 5.752482 11 12 13 14 15 11 H 0.000000 12 H 3.369265 0.000000 13 H 5.769236 2.486221 0.000000 14 H 6.971683 4.306314 2.483791 0.000000 15 H 6.479070 4.972459 4.303406 2.486213 0.000000 Stoichiometry C7H6O2 Framework group CS[SG(C7H6O2)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.413533 -1.738706 0.000000 2 6 0 0.278699 -2.554384 0.000000 3 6 0 -0.994443 -1.979053 0.000000 4 6 0 -1.140918 -0.592229 0.000000 5 6 0 0.000000 0.220133 0.000000 6 6 0 1.277763 -0.352215 0.000000 7 1 0 2.145749 0.301095 0.000000 8 6 0 -0.090232 1.702166 0.000000 9 8 0 0.864709 2.464031 0.000000 10 8 0 -1.376432 2.150069 0.000000 11 1 0 -1.304589 3.127082 0.000000 12 1 0 -2.127677 -0.140098 0.000000 13 1 0 -1.877181 -2.613669 0.000000 14 1 0 0.386252 -3.636454 0.000000 15 1 0 2.404825 -2.185036 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8531345 1.2263781 0.9302861 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 36 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 36 symmetry adapted basis functions of A" symmetry. 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 404.2399977574 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 147 RedAO= T EigKep= 6.72D-04 NBF= 111 36 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 111 36 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 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") 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') 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(RM062X) = -420.646619856 A.U. after 15 cycles NFock= 15 Conv=0.86D-08 -V/T= 2.0088 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.68830 -19.63312 -10.68926 -10.57032 -10.56625 Alpha occ. eigenvalues -- -10.56574 -10.56329 -10.56197 -10.56131 -1.22653 Alpha occ. eigenvalues -- -1.12982 -0.96958 -0.86812 -0.85066 -0.74859 Alpha occ. eigenvalues -- -0.69882 -0.66575 -0.61013 -0.57534 -0.55433 Alpha occ. eigenvalues -- -0.52819 -0.52505 -0.51065 -0.49661 -0.47354 Alpha occ. eigenvalues -- -0.44127 -0.42386 -0.40931 -0.38970 -0.35252 Alpha occ. eigenvalues -- -0.31471 -0.31274 Alpha virt. eigenvalues -- -0.01349 0.02614 0.10433 0.12035 0.14158 Alpha virt. eigenvalues -- 0.18766 0.20194 0.22280 0.22863 0.23375 Alpha virt. eigenvalues -- 0.29022 0.31552 0.33248 0.34039 0.34241 Alpha virt. eigenvalues -- 0.40772 0.42158 0.52799 0.55474 0.57621 Alpha virt. eigenvalues -- 0.59316 0.59428 0.60998 0.63485 0.63875 Alpha virt. eigenvalues -- 0.64211 0.65399 0.66072 0.67402 0.68806 Alpha virt. eigenvalues -- 0.70704 0.74175 0.75335 0.80620 0.81653 Alpha virt. eigenvalues -- 0.86091 0.88165 0.89445 0.90018 0.90929 Alpha virt. eigenvalues -- 0.92367 0.95448 0.98008 0.98969 1.00605 Alpha virt. eigenvalues -- 1.02027 1.04900 1.09641 1.11636 1.12864 Alpha virt. eigenvalues -- 1.14143 1.19522 1.22045 1.29600 1.30885 Alpha virt. eigenvalues -- 1.35111 1.35152 1.38750 1.45226 1.47490 Alpha virt. eigenvalues -- 1.47797 1.49206 1.52897 1.53348 1.55229 Alpha virt. eigenvalues -- 1.56367 1.72353 1.74615 1.80147 1.80802 Alpha virt. eigenvalues -- 1.83097 1.87409 1.91061 1.91519 1.94737 Alpha virt. eigenvalues -- 1.95444 1.97968 2.02914 2.05745 2.08990 Alpha virt. eigenvalues -- 2.11147 2.17438 2.17640 2.18069 2.18511 Alpha virt. eigenvalues -- 2.29953 2.31479 2.32691 2.34332 2.43144 Alpha virt. eigenvalues -- 2.50615 2.51891 2.61238 2.62909 2.63149 Alpha virt. eigenvalues -- 2.68780 2.71927 2.74664 2.75894 2.77561 Alpha virt. eigenvalues -- 2.84702 2.90597 3.00673 3.11379 3.17602 Alpha virt. eigenvalues -- 3.43030 3.88418 4.09801 4.12637 4.13546 Alpha virt. eigenvalues -- 4.25069 4.33708 4.39782 4.50395 4.73380 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.906204 0.547933 -0.032343 -0.039773 -0.026884 0.514127 2 C 0.547933 4.861893 0.552570 -0.040540 -0.035615 -0.037858 3 C -0.032343 0.552570 4.892094 0.523938 -0.021467 -0.041035 4 C -0.039773 -0.040540 0.523938 4.964240 0.523717 -0.072119 5 C -0.026884 -0.035615 -0.021467 0.523717 4.964426 0.534980 6 C 0.514127 -0.037858 -0.041035 -0.072119 0.534980 4.964496 7 H -0.037252 0.003733 0.000191 0.004551 -0.037521 0.366531 8 C 0.006695 0.000199 0.004251 -0.035793 0.312225 -0.042624 9 O 0.000817 -0.000012 -0.000058 0.003853 -0.098930 0.002477 10 O -0.000050 -0.000004 0.000290 0.000286 -0.099637 0.004439 11 H 0.000002 0.000001 0.000008 -0.000428 0.010864 -0.000246 12 H 0.000182 0.003825 -0.038905 0.366265 -0.031889 0.004593 13 H 0.003905 -0.038558 0.369159 -0.035375 0.003066 0.000686 14 H -0.038152 0.369754 -0.038183 0.003981 0.000541 0.003895 15 H 0.369375 -0.038849 0.003891 0.000702 0.003141 -0.035526 7 8 9 10 11 12 1 C -0.037252 0.006695 0.000817 -0.000050 0.000002 0.000182 2 C 0.003733 0.000199 -0.000012 -0.000004 0.000001 0.003825 3 C 0.000191 0.004251 -0.000058 0.000290 0.000008 -0.038905 4 C 0.004551 -0.035793 0.003853 0.000286 -0.000428 0.366265 5 C -0.037521 0.312225 -0.098930 -0.099637 0.010864 -0.031889 6 C 0.366531 -0.042624 0.002477 0.004439 -0.000246 0.004593 7 H 0.499164 -0.008077 0.009952 0.000266 -0.000019 -0.000126 8 C -0.008077 4.330713 0.578396 0.284682 -0.011129 -0.009067 9 O 0.009952 0.578396 8.082053 -0.096153 0.008433 0.000081 10 O 0.000266 0.284682 -0.096153 8.291529 0.231607 0.006185 11 H -0.000019 -0.011129 0.008433 0.231607 0.323636 -0.000164 12 H -0.000126 -0.009067 0.000081 0.006185 -0.000164 0.505044 13 H 0.000014 -0.000118 0.000000 -0.000002 0.000000 -0.003990 14 H -0.000126 0.000008 0.000000 0.000000 0.000000 -0.000129 15 H -0.003742 -0.000146 0.000000 0.000000 0.000000 0.000014 13 14 15 1 C 0.003905 -0.038152 0.369375 2 C -0.038558 0.369754 -0.038849 3 C 0.369159 -0.038183 0.003891 4 C -0.035375 0.003981 0.000702 5 C 0.003066 0.000541 0.003141 6 C 0.000686 0.003895 -0.035526 7 H 0.000014 -0.000126 -0.003742 8 C -0.000118 0.000008 -0.000146 9 O 0.000000 0.000000 0.000000 10 O -0.000002 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 12 H -0.003990 -0.000129 0.000014 13 H 0.533385 -0.004345 -0.000143 14 H -0.004345 0.533458 -0.004300 15 H -0.000143 -0.004300 0.531926 Mulliken charges: 1 1 C -0.174784 2 C -0.148472 3 C -0.174399 4 C -0.167504 5 C -0.001017 6 C -0.166815 7 H 0.202463 8 C 0.589785 9 O -0.490911 10 O -0.623438 11 H 0.437438 12 H 0.198081 13 H 0.172317 14 H 0.173599 15 H 0.173658 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001126 2 C 0.025127 3 C -0.002082 4 C 0.030577 5 C -0.001017 6 C 0.035648 8 C 0.589785 9 O -0.490911 10 O -0.186000 Electronic spatial extent (au): = 1176.5772 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1653 Y= -1.5111 Z= 0.0000 Tot= 1.9083 Quadrupole moment (field-independent basis, Debye-Ang): XX= -48.0740 YY= -44.3836 ZZ= -53.6588 XY= -5.8278 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6315 YY= 4.3219 ZZ= -4.9533 XY= -5.8278 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1976 YYY= 16.2302 ZZZ= 0.0000 XYY= -22.2071 XXY= -2.3874 XXZ= 0.0000 XZZ= -1.2355 YZZ= 11.7906 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -371.1657 YYYY= -895.2396 ZZZZ= -51.5229 XXXY= 33.8482 XXXZ= 0.0000 YYYX= -42.7197 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -222.1091 XXZZ= -80.6788 YYZZ= -191.6234 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 13.9877 N-N= 4.042399977574D+02 E-N=-1.789022836568D+03 KE= 4.169839431758D+02 Symmetry A' KE= 4.024643845262D+02 Symmetry A" KE= 1.451955864955D+01 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.001271035 0.000000000 0.000394161 2 6 0.003696956 0.000000000 -0.001819907 3 6 0.000165767 0.000000000 -0.001204106 4 6 -0.003656231 0.000000000 -0.002014973 5 6 -0.003488289 0.000000000 0.000392848 6 6 -0.000448383 0.000000000 0.003985418 7 1 0.000447535 0.000000000 0.001085892 8 6 0.008700105 0.000000000 -0.015060758 9 8 -0.000501160 0.000000000 0.025164160 10 8 -0.003702013 0.000000000 -0.013788740 11 1 -0.004103744 0.000000000 0.004905163 12 1 -0.000484075 0.000000000 -0.000727198 13 1 0.000028069 0.000000000 -0.001269491 14 1 0.001073666 0.000000000 -0.000631045 15 1 0.001000763 0.000000000 0.000588577 ------------------------------------------------------------------- Cartesian Forces: Max 0.025164160 RMS 0.005277746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025171251 RMS 0.003721801 Search for a local minimum. Step number 1 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00967 0.01358 0.01747 0.02091 0.02118 Eigenvalues --- 0.02124 0.02129 0.02139 0.02142 0.02147 Eigenvalues --- 0.02156 0.02195 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.22000 Eigenvalues --- 0.23487 0.25000 0.25000 0.25000 0.34028 Eigenvalues --- 0.35115 0.35140 0.35145 0.35235 0.35349 Eigenvalues --- 0.41754 0.42046 0.45715 0.45838 0.46211 Eigenvalues --- 0.46672 0.51453 0.52554 0.94670 RFO step: Lambda=-1.32009108D-03 EMin= 9.67313783D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00740792 RMS(Int)= 0.00002281 Iteration 2 RMS(Cart)= 0.00003924 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 4.03D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64101 -0.00347 0.00000 -0.00745 -0.00745 2.63356 R2 2.63262 -0.00414 0.00000 -0.00881 -0.00881 2.62381 R3 2.05439 -0.00116 0.00000 -0.00328 -0.00328 2.05112 R4 2.64014 -0.00371 0.00000 -0.00796 -0.00796 2.63218 R5 2.05489 -0.00125 0.00000 -0.00353 -0.00353 2.05136 R6 2.63529 -0.00411 0.00000 -0.00881 -0.00881 2.62648 R7 2.05448 -0.00128 0.00000 -0.00362 -0.00362 2.05086 R8 2.64671 -0.00423 0.00000 -0.00934 -0.00934 2.63737 R9 2.05113 -0.00079 0.00000 -0.00222 -0.00222 2.04891 R10 2.64579 -0.00416 0.00000 -0.00916 -0.00916 2.63663 R11 2.80582 -0.00033 0.00000 -0.00096 -0.00096 2.80486 R12 2.05295 -0.00107 0.00000 -0.00302 -0.00302 2.04993 R13 2.30852 -0.02517 0.00000 -0.02655 -0.02655 2.28197 R14 2.57373 -0.01145 0.00000 -0.02174 -0.02174 2.55198 R15 1.85127 -0.00631 0.00000 -0.01223 -0.01223 1.83904 A1 2.09639 -0.00087 0.00000 -0.00379 -0.00379 2.09260 A2 2.09532 0.00045 0.00000 0.00200 0.00200 2.09732 A3 2.09147 0.00042 0.00000 0.00180 0.00180 2.09327 A4 2.09395 0.00091 0.00000 0.00439 0.00439 2.09834 A5 2.09494 -0.00049 0.00000 -0.00242 -0.00242 2.09252 A6 2.09430 -0.00042 0.00000 -0.00197 -0.00197 2.09233 A7 2.10046 -0.00088 0.00000 -0.00389 -0.00389 2.09657 A8 2.09385 0.00045 0.00000 0.00198 0.00198 2.09583 A9 2.08888 0.00044 0.00000 0.00191 0.00191 2.09079 A10 2.08432 0.00044 0.00000 0.00185 0.00185 2.08616 A11 2.10568 0.00016 0.00000 0.00147 0.00147 2.10714 A12 2.09319 -0.00061 0.00000 -0.00331 -0.00331 2.08988 A13 2.10171 0.00002 0.00000 -0.00017 -0.00017 2.10154 A14 2.12874 -0.00032 0.00000 -0.00115 -0.00115 2.12759 A15 2.05274 0.00030 0.00000 0.00132 0.00132 2.05405 A16 2.08954 0.00038 0.00000 0.00161 0.00161 2.09115 A17 2.11839 0.00031 0.00000 0.00230 0.00230 2.12070 A18 2.07525 -0.00069 0.00000 -0.00392 -0.00392 2.07134 A19 2.18339 -0.00044 0.00000 -0.00174 -0.00174 2.18165 A20 1.96671 0.00268 0.00000 0.01066 0.01066 1.97737 A21 2.13308 -0.00224 0.00000 -0.00892 -0.00892 2.12416 A22 1.83250 0.00214 0.00000 0.01328 0.01328 1.84578 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.025171 0.000450 NO RMS Force 0.003722 0.000300 NO Maximum Displacement 0.036519 0.001800 NO RMS Displacement 0.007415 0.001200 NO Predicted change in Energy=-6.615755D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003648 0.000000 0.000015 2 6 0 0.006111 0.000000 1.393635 3 6 0 1.210871 0.000000 2.092706 4 6 0 2.417551 0.000000 1.403016 5 6 0 2.412140 0.000000 0.007390 6 6 0 1.206112 0.000000 -0.694180 7 1 0 1.234670 0.000000 -1.778580 8 6 0 3.669165 0.000000 -0.781878 9 8 0 3.729743 0.000000 -1.987926 10 8 0 4.781029 0.000000 -0.015405 11 1 0 5.530183 0.000000 -0.636572 12 1 0 3.361045 0.000000 1.937236 13 1 0 1.210062 0.000000 3.177974 14 1 0 -0.934048 0.000000 1.936295 15 1 0 -0.935713 0.000000 -0.543772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393622 0.000000 3 C 2.415935 1.392892 0.000000 4 C 2.792014 2.411459 1.389874 0.000000 5 C 2.408503 2.776806 2.406572 1.395636 0.000000 6 C 1.388462 2.408106 2.786890 2.421945 1.395244 7 H 2.163057 3.401809 3.871359 3.394372 2.139188 8 C 3.747983 4.260379 3.782386 2.517995 1.484270 9 O 4.223233 5.029950 4.795443 3.635978 2.391101 10 O 4.777406 4.978477 4.146101 2.756437 2.368998 11 H 5.563078 5.885330 5.109346 3.721343 3.183847 12 H 3.876202 3.398689 2.155787 1.084238 2.150517 13 H 3.399244 2.152525 1.085268 2.146743 3.390810 14 H 2.151384 1.085531 2.150614 3.393759 3.862337 15 H 1.085405 2.154200 3.399830 3.877417 3.392919 6 7 8 9 10 6 C 0.000000 7 H 1.084776 0.000000 8 C 2.464614 2.630623 0.000000 9 O 2.835929 2.503840 1.207568 0.000000 10 O 3.638786 3.960485 1.350452 2.235182 0.000000 11 H 4.324455 4.444728 1.866682 2.251164 0.973180 12 H 3.401189 4.281210 2.736516 3.942440 2.414366 13 H 3.872156 4.956615 4.661289 5.747636 4.790561 14 H 3.391118 4.301585 5.345843 6.095118 6.039142 15 H 2.147099 2.497061 4.611030 4.883857 5.741107 11 12 13 14 15 11 H 0.000000 12 H 3.365954 0.000000 13 H 5.763177 2.483175 0.000000 14 H 6.957437 4.295093 2.477695 0.000000 15 H 6.466562 4.961606 4.296015 2.480068 0.000000 Stoichiometry C7H6O2 Framework group CS[SG(C7H6O2)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.413514 -1.733067 0.000000 2 6 0 0.281203 -2.545504 0.000000 3 6 0 -0.990133 -1.976424 0.000000 4 6 0 -1.135662 -0.594190 0.000000 5 6 0 0.000000 0.217027 0.000000 6 6 0 1.274105 -0.351622 0.000000 7 1 0 2.137366 0.305279 0.000000 8 6 0 -0.094147 1.698308 0.000000 9 8 0 0.849115 2.452282 0.000000 10 8 0 -1.365888 2.152615 0.000000 11 1 0 -1.299642 3.123538 0.000000 12 1 0 -2.120543 -0.140779 0.000000 13 1 0 -1.870316 -2.611314 0.000000 14 1 0 0.390286 -3.625541 0.000000 15 1 0 2.403743 -2.177533 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8969782 1.2317619 0.9359315 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 36 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 36 symmetry adapted basis functions of A" symmetry. 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 405.7998318994 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 147 RedAO= T EigKep= 6.49D-04 NBF= 111 36 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 111 36 Initial guess from the checkpoint file: "/scratch/webmo-13362/200502/Gau-15328.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000462 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") 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") ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 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(RM062X) = -420.647263202 A.U. after 13 cycles NFock= 13 Conv=0.53D-08 -V/T= 2.0084 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000665442 0.000000000 -0.000262129 2 6 -0.000049461 0.000000000 0.000154275 3 6 -0.000174009 0.000000000 0.000862792 4 6 0.000226731 0.000000000 -0.000093726 5 6 -0.000528493 0.000000000 0.000441678 6 6 0.000092462 0.000000000 -0.000217108 7 1 0.000111206 0.000000000 -0.000216159 8 6 0.003861931 0.000000000 -0.000910995 9 8 -0.001414530 0.000000000 -0.000611454 10 8 -0.001004661 0.000000000 0.000015053 11 1 -0.000415978 0.000000000 0.000592547 12 1 0.000277977 0.000000000 -0.000010632 13 1 -0.000059247 0.000000000 0.000066184 14 1 -0.000198387 0.000000000 0.000124739 15 1 -0.000060099 0.000000000 0.000064934 ------------------------------------------------------------------- Cartesian Forces: Max 0.003861931 RMS 0.000695426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002360570 RMS 0.000464544 Search for a local minimum. Step number 2 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.43D-04 DEPred=-6.62D-04 R= 9.72D-01 TightC=F SS= 1.41D+00 RLast= 4.81D-02 DXNew= 5.0454D-01 1.4427D-01 Trust test= 9.72D-01 RLast= 4.81D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00967 0.01356 0.01747 0.02092 0.02119 Eigenvalues --- 0.02124 0.02129 0.02139 0.02142 0.02147 Eigenvalues --- 0.02156 0.02195 0.15795 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.21865 0.22003 Eigenvalues --- 0.23481 0.24863 0.25000 0.26092 0.33925 Eigenvalues --- 0.35122 0.35143 0.35178 0.35283 0.35410 Eigenvalues --- 0.41717 0.42033 0.45723 0.46154 0.46248 Eigenvalues --- 0.48209 0.50205 0.52050 0.95807 RFO step: Lambda=-4.43426724D-05 EMin= 9.67313783D-03 Quartic linear search produced a step of -0.03361. Iteration 1 RMS(Cart)= 0.00282547 RMS(Int)= 0.00000879 Iteration 2 RMS(Cart)= 0.00001009 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 1.39D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63356 0.00059 0.00025 0.00074 0.00099 2.63456 R2 2.62381 0.00074 0.00030 0.00091 0.00121 2.62502 R3 2.05112 0.00002 0.00011 -0.00016 -0.00005 2.05107 R4 2.63218 0.00047 0.00027 0.00045 0.00072 2.63291 R5 2.05136 0.00023 0.00012 0.00040 0.00052 2.05187 R6 2.62648 0.00081 0.00030 0.00108 0.00138 2.62786 R7 2.05086 0.00006 0.00012 -0.00008 0.00004 2.05090 R8 2.63737 0.00048 0.00031 0.00036 0.00067 2.63804 R9 2.04891 0.00023 0.00007 0.00048 0.00055 2.04947 R10 2.63663 0.00040 0.00031 0.00021 0.00052 2.63715 R11 2.80486 0.00135 0.00003 0.00376 0.00379 2.80865 R12 2.04993 0.00023 0.00010 0.00041 0.00051 2.05044 R13 2.28197 0.00053 0.00089 -0.00127 -0.00037 2.28160 R14 2.55198 -0.00078 0.00073 -0.00293 -0.00220 2.54979 R15 1.83904 -0.00071 0.00041 -0.00217 -0.00176 1.83728 A1 2.09260 -0.00004 0.00013 -0.00045 -0.00032 2.09228 A2 2.09732 -0.00004 -0.00007 -0.00015 -0.00022 2.09710 A3 2.09327 0.00009 -0.00006 0.00060 0.00054 2.09381 A4 2.09834 0.00011 -0.00015 0.00082 0.00067 2.09901 A5 2.09252 -0.00007 0.00008 -0.00054 -0.00046 2.09206 A6 2.09233 -0.00003 0.00007 -0.00028 -0.00021 2.09212 A7 2.09657 -0.00020 0.00013 -0.00112 -0.00099 2.09558 A8 2.09583 0.00001 -0.00007 0.00005 -0.00002 2.09581 A9 2.09079 0.00018 -0.00006 0.00107 0.00100 2.09179 A10 2.08616 0.00016 -0.00006 0.00081 0.00075 2.08691 A11 2.10714 0.00005 -0.00005 0.00056 0.00052 2.10766 A12 2.08988 -0.00021 0.00011 -0.00137 -0.00126 2.08862 A13 2.10154 -0.00005 0.00001 -0.00025 -0.00025 2.10130 A14 2.12759 -0.00008 0.00004 -0.00036 -0.00032 2.12727 A15 2.05405 0.00013 -0.00004 0.00061 0.00057 2.05462 A16 2.09115 0.00003 -0.00005 0.00019 0.00013 2.09129 A17 2.12070 0.00011 -0.00008 0.00089 0.00081 2.12151 A18 2.07134 -0.00014 0.00013 -0.00108 -0.00095 2.07039 A19 2.18165 -0.00089 0.00006 -0.00355 -0.00349 2.17817 A20 1.97737 -0.00147 -0.00036 -0.00495 -0.00531 1.97206 A21 2.12416 0.00236 0.00030 0.00850 0.00880 2.13296 A22 1.84578 0.00040 -0.00045 0.00338 0.00293 1.84871 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002361 0.000450 NO RMS Force 0.000465 0.000300 NO Maximum Displacement 0.016734 0.001800 NO RMS Displacement 0.002824 0.001200 NO Predicted change in Energy=-2.296780D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002907 0.000000 -0.000048 2 6 0 0.006586 0.000000 1.394094 3 6 0 1.211816 0.000000 2.093118 4 6 0 2.418310 0.000000 1.401637 5 6 0 2.412287 0.000000 0.005658 6 6 0 1.205542 0.000000 -0.695226 7 1 0 1.234392 0.000000 -1.779889 8 6 0 3.670918 0.000000 -0.784823 9 8 0 3.727138 0.000000 -1.990884 10 8 0 4.777830 0.000000 -0.013249 11 1 0 5.531286 0.000000 -0.627717 12 1 0 3.362966 0.000000 1.934396 13 1 0 1.211202 0.000000 3.178406 14 1 0 -0.933586 0.000000 1.937279 15 1 0 -0.937024 0.000000 -0.542799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394147 0.000000 3 C 2.417189 1.393274 0.000000 4 C 2.792650 2.411736 1.390603 0.000000 5 C 2.409387 2.777616 2.408033 1.395992 0.000000 6 C 1.389102 2.408891 2.788352 2.422322 1.395519 7 H 2.164345 3.403186 3.873073 3.394668 2.139069 8 C 3.751024 4.263216 3.785463 2.519848 1.486275 9 O 4.222952 5.029968 4.796449 3.636238 2.390609 10 O 4.774941 4.974473 4.141647 2.751225 2.365618 11 H 5.563897 5.883029 5.104975 3.716032 3.182659 12 H 3.877121 3.399590 2.156998 1.084531 2.150307 13 H 3.400375 2.152874 1.085288 2.148027 3.392482 14 H 2.151802 1.085805 2.151054 3.394425 3.863421 15 H 1.085380 2.154520 3.400819 3.878028 3.393920 6 7 8 9 10 6 C 0.000000 7 H 1.085046 0.000000 8 C 2.467004 2.631885 0.000000 9 O 2.834991 2.501660 1.207371 0.000000 10 O 3.636803 3.959415 1.349288 2.239418 0.000000 11 H 4.326272 4.448685 1.866990 2.261233 0.972248 12 H 3.401381 4.280974 2.736601 3.942137 2.407314 13 H 3.873637 4.958349 4.664482 5.749043 4.786178 14 H 3.392042 4.303192 5.348953 6.095310 6.035299 15 H 2.147981 2.499088 4.614294 4.883785 5.739336 11 12 13 14 15 11 H 0.000000 12 H 3.356491 0.000000 13 H 5.757578 2.485488 0.000000 14 H 6.955126 4.296553 2.478006 0.000000 15 H 6.468868 4.962500 4.296771 2.480080 0.000000 Stoichiometry C7H6O2 Framework group CS[SG(C7H6O2)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.418082 -1.729707 0.000000 2 6 0 0.286890 -2.544600 0.000000 3 6 0 -0.986255 -1.978638 0.000000 4 6 0 -1.134054 -0.595912 0.000000 5 6 0 0.000000 0.218160 0.000000 6 6 0 1.275542 -0.347938 0.000000 7 1 0 2.137021 0.311742 0.000000 8 6 0 -0.098211 1.701187 0.000000 9 8 0 0.845525 2.454250 0.000000 10 8 0 -1.372432 2.144966 0.000000 11 1 0 -1.316826 3.115623 0.000000 12 1 0 -2.119686 -0.143434 0.000000 13 1 0 -1.864806 -2.615819 0.000000 14 1 0 0.398549 -3.624649 0.000000 15 1 0 2.409034 -2.172498 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8904024 1.2325453 0.9360036 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 36 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 36 symmetry adapted basis functions of A" symmetry. 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 405.7446941903 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 147 RedAO= T EigKep= 6.51D-04 NBF= 111 36 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 111 36 Initial guess from the checkpoint file: "/scratch/webmo-13362/200502/Gau-15328.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001265 Ang= -0.15 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (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(RM062X) = -420.647283337 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0084 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000046520 0.000000000 -0.000010168 2 6 -0.000004251 0.000000000 0.000026165 3 6 0.000018571 0.000000000 0.000078651 4 6 0.000006986 0.000000000 0.000023625 5 6 -0.000429592 0.000000000 0.000306528 6 6 -0.000018048 0.000000000 -0.000003474 7 1 -0.000013923 0.000000000 -0.000040578 8 6 0.000539020 0.000000000 0.000194923 9 8 0.000069033 0.000000000 -0.000245747 10 8 -0.000416172 0.000000000 -0.000394921 11 1 0.000358231 0.000000000 -0.000032660 12 1 0.000012814 0.000000000 0.000001875 13 1 0.000009590 0.000000000 0.000025615 14 1 -0.000042545 0.000000000 0.000037048 15 1 -0.000043195 0.000000000 0.000033118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000539020 RMS 0.000159869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000710258 RMS 0.000122153 Search for a local minimum. Step number 3 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.01D-05 DEPred=-2.30D-05 R= 8.77D-01 TightC=F SS= 1.41D+00 RLast= 1.28D-02 DXNew= 5.0454D-01 3.8292D-02 Trust test= 8.77D-01 RLast= 1.28D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00967 0.01360 0.01747 0.02092 0.02119 Eigenvalues --- 0.02124 0.02129 0.02139 0.02142 0.02147 Eigenvalues --- 0.02156 0.02195 0.14102 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16056 0.21862 0.22003 Eigenvalues --- 0.23390 0.24766 0.25013 0.27868 0.33492 Eigenvalues --- 0.35129 0.35147 0.35159 0.35258 0.35484 Eigenvalues --- 0.41758 0.42033 0.45723 0.46136 0.46236 Eigenvalues --- 0.47313 0.50659 0.53148 0.95890 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.84866398D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05145 -0.05145 Iteration 1 RMS(Cart)= 0.00090645 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.54D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63456 0.00004 0.00005 0.00009 0.00014 2.63470 R2 2.62502 0.00009 0.00006 0.00019 0.00025 2.62528 R3 2.05107 0.00003 0.00000 0.00006 0.00006 2.05113 R4 2.63291 0.00006 0.00004 0.00013 0.00016 2.63307 R5 2.05187 0.00005 0.00003 0.00016 0.00019 2.05206 R6 2.62786 0.00010 0.00007 0.00022 0.00029 2.62815 R7 2.05090 0.00002 0.00000 0.00004 0.00005 2.05094 R8 2.63804 0.00011 0.00003 0.00024 0.00028 2.63832 R9 2.04947 0.00001 0.00003 0.00002 0.00005 2.04952 R10 2.63715 0.00009 0.00003 0.00019 0.00022 2.63737 R11 2.80865 0.00071 0.00019 0.00230 0.00249 2.81114 R12 2.05044 0.00005 0.00003 0.00014 0.00017 2.05061 R13 2.28160 0.00023 -0.00002 0.00013 0.00012 2.28172 R14 2.54979 -0.00025 -0.00011 -0.00066 -0.00077 2.54901 R15 1.83728 0.00029 -0.00009 0.00048 0.00039 1.83767 A1 2.09228 0.00001 -0.00002 -0.00001 -0.00003 2.09225 A2 2.09710 -0.00003 -0.00001 -0.00018 -0.00019 2.09691 A3 2.09381 0.00002 0.00003 0.00019 0.00021 2.09402 A4 2.09901 0.00000 0.00003 0.00001 0.00005 2.09906 A5 2.09206 -0.00002 -0.00002 -0.00012 -0.00015 2.09191 A6 2.09212 0.00002 -0.00001 0.00011 0.00010 2.09222 A7 2.09558 0.00000 -0.00005 -0.00006 -0.00011 2.09548 A8 2.09581 -0.00001 0.00000 -0.00008 -0.00008 2.09573 A9 2.09179 0.00002 0.00005 0.00014 0.00019 2.09198 A10 2.08691 0.00003 0.00004 0.00016 0.00020 2.08711 A11 2.10766 -0.00003 0.00003 -0.00013 -0.00010 2.10755 A12 2.08862 0.00000 -0.00006 -0.00003 -0.00010 2.08852 A13 2.10130 -0.00006 -0.00001 -0.00025 -0.00026 2.10104 A14 2.12727 0.00011 -0.00002 0.00045 0.00043 2.12770 A15 2.05462 -0.00005 0.00003 -0.00020 -0.00017 2.05445 A16 2.09129 0.00003 0.00001 0.00014 0.00015 2.09144 A17 2.12151 -0.00001 0.00004 -0.00001 0.00003 2.12154 A18 2.07039 -0.00002 -0.00005 -0.00013 -0.00018 2.07021 A19 2.17817 0.00002 -0.00018 -0.00001 -0.00019 2.17798 A20 1.97206 0.00013 -0.00027 0.00046 0.00019 1.97225 A21 2.13296 -0.00016 0.00045 -0.00045 0.00000 2.13296 A22 1.84871 0.00042 0.00015 0.00292 0.00307 1.85178 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000710 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.004908 0.001800 NO RMS Displacement 0.000906 0.001200 YES Predicted change in Energy=-1.834092D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002482 0.000000 0.000140 2 6 0 0.006095 0.000000 1.394358 3 6 0 1.211334 0.000000 2.093538 4 6 0 2.417952 0.000000 1.401961 5 6 0 2.412184 0.000000 0.005835 6 6 0 1.205284 0.000000 -0.695017 7 1 0 1.234249 0.000000 -1.779764 8 6 0 3.671736 0.000000 -0.785660 9 8 0 3.727431 0.000000 -1.991806 10 8 0 4.778648 0.000000 -0.014801 11 1 0 5.533883 0.000000 -0.627408 12 1 0 3.362586 0.000000 1.934816 13 1 0 1.210529 0.000000 3.178850 14 1 0 -0.934271 0.000000 1.937408 15 1 0 -0.937553 0.000000 -0.542496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394222 0.000000 3 C 2.417362 1.393361 0.000000 4 C 2.792776 2.411869 1.390757 0.000000 5 C 2.409709 2.777996 2.408432 1.396138 0.000000 6 C 1.389236 2.409054 2.788561 2.422371 1.395636 7 H 2.164558 3.403441 3.873370 3.394779 2.139134 8 C 3.752454 4.264903 3.787262 2.521440 1.487594 9 O 4.224109 5.031347 4.797998 3.637636 2.391745 10 O 4.776190 4.976242 4.143769 2.753198 2.366554 11 H 5.566886 5.885914 5.107640 3.718517 3.185279 12 H 3.877276 3.399724 2.157099 1.084559 2.150403 13 H 3.400526 2.152922 1.085312 2.148302 3.392934 14 H 2.151862 1.085906 2.151278 3.394716 3.863901 15 H 1.085412 2.154500 3.400939 3.878186 3.394320 6 7 8 9 10 6 C 0.000000 7 H 1.085134 0.000000 8 C 2.468117 2.632410 0.000000 9 O 2.835999 2.502183 1.207432 0.000000 10 O 3.637530 3.959527 1.348880 2.239108 0.000000 11 H 4.329127 4.451379 1.868860 2.263813 0.972455 12 H 3.401466 4.281112 2.737985 3.943536 2.409614 13 H 3.873870 4.958671 4.666356 5.750694 4.788620 14 H 3.392249 4.303469 5.350738 6.096736 6.037264 15 H 2.148258 2.499512 4.615699 4.884934 5.740507 11 12 13 14 15 11 H 0.000000 12 H 3.358501 0.000000 13 H 5.760121 2.485753 0.000000 14 H 6.958110 4.296857 2.478173 0.000000 15 H 6.471994 4.962688 4.296821 2.479906 0.000000 Stoichiometry C7H6O2 Framework group CS[SG(C7H6O2)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.416089 -1.731883 0.000000 2 6 0 0.283966 -2.545612 0.000000 3 6 0 -0.988680 -1.978314 0.000000 4 6 0 -1.134932 -0.595268 0.000000 5 6 0 0.000000 0.217832 0.000000 6 6 0 1.274973 -0.349833 0.000000 7 1 0 2.137189 0.309029 0.000000 8 6 0 -0.096275 1.702307 0.000000 9 8 0 0.848678 2.453943 0.000000 10 8 0 -1.369420 2.147927 0.000000 11 1 0 -1.315281 3.118873 0.000000 12 1 0 -2.120123 -0.141764 0.000000 13 1 0 -1.867848 -2.614683 0.000000 14 1 0 0.394641 -3.625863 0.000000 15 1 0 2.406513 -2.175930 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8903843 1.2315794 0.9354454 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 36 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 36 symmetry adapted basis functions of A" symmetry. 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 405.6628264738 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 147 RedAO= T EigKep= 6.52D-04 NBF= 111 36 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 111 36 Initial guess from the checkpoint file: "/scratch/webmo-13362/200502/Gau-15328.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000614 Ang= 0.07 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (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(RM062X) = -420.647286354 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0084 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.000060250 0.000000000 0.000029327 2 6 0.000006315 0.000000000 0.000014395 3 6 0.000034475 0.000000000 -0.000065701 4 6 0.000021119 0.000000000 -0.000045021 5 6 -0.000006330 0.000000000 0.000066547 6 6 0.000044829 0.000000000 -0.000013513 7 1 -0.000029039 0.000000000 0.000015555 8 6 0.000057365 0.000000000 0.000102207 9 8 -0.000062806 0.000000000 -0.000099468 10 8 -0.000143082 0.000000000 0.000050465 11 1 -0.000041472 0.000000000 -0.000092327 12 1 0.000008575 0.000000000 -0.000002249 13 1 0.000032174 0.000000000 0.000003815 14 1 0.000024952 0.000000000 0.000014826 15 1 -0.000007326 0.000000000 0.000021144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143082 RMS 0.000043146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000149903 RMS 0.000041061 Search for a local minimum. Step number 4 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.02D-06 DEPred=-1.83D-06 R= 1.65D+00 TightC=F SS= 1.41D+00 RLast= 4.18D-03 DXNew= 5.0454D-01 1.2533D-02 Trust test= 1.65D+00 RLast= 4.18D-03 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00967 0.01360 0.01747 0.02092 0.02119 Eigenvalues --- 0.02124 0.02129 0.02139 0.02142 0.02147 Eigenvalues --- 0.02156 0.02195 0.15191 0.15999 0.16000 Eigenvalues --- 0.16000 0.16018 0.16041 0.21910 0.22006 Eigenvalues --- 0.23762 0.23969 0.25007 0.26909 0.35121 Eigenvalues --- 0.35143 0.35153 0.35233 0.35284 0.37289 Eigenvalues --- 0.42031 0.42408 0.45726 0.46202 0.46268 Eigenvalues --- 0.47248 0.52365 0.52722 0.95181 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-1.73643567D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.81962 0.19393 -0.01355 Iteration 1 RMS(Cart)= 0.00024561 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.94D-11 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63470 -0.00003 -0.00001 -0.00004 -0.00005 2.63465 R2 2.62528 -0.00006 -0.00003 -0.00008 -0.00011 2.62517 R3 2.05113 0.00000 -0.00001 0.00002 0.00001 2.05114 R4 2.63307 -0.00002 -0.00002 -0.00001 -0.00003 2.63304 R5 2.05206 -0.00001 -0.00003 -0.00001 -0.00003 2.05203 R6 2.62815 -0.00006 -0.00003 -0.00008 -0.00012 2.62803 R7 2.05094 0.00000 -0.00001 0.00001 0.00000 2.05094 R8 2.63832 -0.00009 -0.00004 -0.00011 -0.00015 2.63816 R9 2.04952 0.00000 0.00000 0.00000 0.00000 2.04952 R10 2.63737 -0.00007 -0.00003 -0.00010 -0.00013 2.63724 R11 2.81114 -0.00015 -0.00040 0.00008 -0.00032 2.81083 R12 2.05061 -0.00001 -0.00002 0.00000 -0.00002 2.05058 R13 2.28172 0.00008 -0.00003 0.00011 0.00009 2.28180 R14 2.54901 -0.00014 0.00011 -0.00031 -0.00020 2.54881 R15 1.83767 0.00001 -0.00009 0.00015 0.00006 1.83773 A1 2.09225 0.00000 0.00000 0.00002 0.00002 2.09227 A2 2.09691 0.00000 0.00003 -0.00003 0.00000 2.09691 A3 2.09402 0.00000 -0.00003 0.00001 -0.00002 2.09400 A4 2.09906 -0.00001 0.00000 -0.00003 -0.00002 2.09904 A5 2.09191 0.00000 0.00002 -0.00002 0.00000 2.09191 A6 2.09222 0.00001 -0.00002 0.00005 0.00002 2.09224 A7 2.09548 0.00001 0.00001 0.00005 0.00006 2.09553 A8 2.09573 0.00000 0.00001 0.00000 0.00002 2.09574 A9 2.09198 -0.00001 -0.00002 -0.00005 -0.00008 2.09191 A10 2.08711 -0.00004 -0.00003 -0.00012 -0.00015 2.08696 A11 2.10755 0.00001 0.00003 -0.00002 0.00001 2.10756 A12 2.08852 0.00003 0.00000 0.00014 0.00014 2.08866 A13 2.10104 0.00007 0.00004 0.00017 0.00021 2.10125 A14 2.12770 0.00000 -0.00008 0.00012 0.00003 2.12774 A15 2.05445 -0.00007 0.00004 -0.00028 -0.00024 2.05420 A16 2.09144 -0.00003 -0.00003 -0.00009 -0.00011 2.09132 A17 2.12154 0.00000 0.00001 -0.00001 -0.00001 2.12153 A18 2.07021 0.00003 0.00002 0.00010 0.00012 2.07033 A19 2.17798 -0.00002 -0.00001 -0.00003 -0.00004 2.17794 A20 1.97225 -0.00006 -0.00011 -0.00004 -0.00015 1.97210 A21 2.13296 0.00009 0.00012 0.00007 0.00019 2.13315 A22 1.85178 -0.00013 -0.00051 -0.00007 -0.00058 1.85120 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.001163 0.001800 YES RMS Displacement 0.000246 0.001200 YES Predicted change in Energy=-1.388370D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3942 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3892 -DE/DX = -0.0001 ! ! R3 R(1,15) 1.0854 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3934 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0859 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3908 -DE/DX = -0.0001 ! ! R7 R(3,13) 1.0853 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3961 -DE/DX = -0.0001 ! ! R9 R(4,12) 1.0846 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3956 -DE/DX = -0.0001 ! ! R11 R(5,8) 1.4876 -DE/DX = -0.0001 ! ! R12 R(6,7) 1.0851 -DE/DX = 0.0 ! ! R13 R(8,9) 1.2074 -DE/DX = 0.0001 ! ! R14 R(8,10) 1.3489 -DE/DX = -0.0001 ! ! R15 R(10,11) 0.9725 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.8772 -DE/DX = 0.0 ! ! A2 A(2,1,15) 120.1442 -DE/DX = 0.0 ! ! A3 A(6,1,15) 119.9786 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2673 -DE/DX = 0.0 ! ! A5 A(1,2,14) 119.8574 -DE/DX = 0.0 ! ! A6 A(3,2,14) 119.8753 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0619 -DE/DX = 0.0 ! ! A8 A(2,3,13) 120.0763 -DE/DX = 0.0 ! ! A9 A(4,3,13) 119.8618 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5826 -DE/DX = 0.0 ! ! A11 A(3,4,12) 120.7539 -DE/DX = 0.0 ! ! A12 A(5,4,12) 119.6634 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.3806 -DE/DX = 0.0001 ! ! A14 A(4,5,8) 121.9083 -DE/DX = 0.0 ! ! A15 A(6,5,8) 117.7111 -DE/DX = -0.0001 ! ! A16 A(1,6,5) 119.8304 -DE/DX = 0.0 ! ! A17 A(1,6,7) 121.5552 -DE/DX = 0.0 ! ! A18 A(5,6,7) 118.6143 -DE/DX = 0.0 ! ! A19 A(5,8,9) 124.7888 -DE/DX = 0.0 ! ! A20 A(5,8,10) 113.0015 -DE/DX = -0.0001 ! ! A21 A(9,8,10) 122.2097 -DE/DX = 0.0001 ! ! A22 A(8,10,11) 106.0993 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) 180.0 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(15,1,2,14) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(15,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(15,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,13) 180.0 -DE/DX = 0.0 ! ! D11 D(14,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(14,2,3,13) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,12) 180.0 -DE/DX = 0.0 ! ! D15 D(13,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(13,3,4,12) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(12,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(12,4,5,8) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! ! D25 D(4,5,8,9) 180.0 -DE/DX = 0.0 ! ! D26 D(4,5,8,10) 0.0 -DE/DX = 0.0 ! ! D27 D(6,5,8,9) 0.0 -DE/DX = 0.0 ! ! D28 D(6,5,8,10) 180.0 -DE/DX = 0.0 ! ! D29 D(5,8,10,11) 180.0 -DE/DX = 0.0 ! ! D30 D(9,8,10,11) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002482 0.000000 0.000140 2 6 0 0.006095 0.000000 1.394358 3 6 0 1.211334 0.000000 2.093538 4 6 0 2.417952 0.000000 1.401961 5 6 0 2.412184 0.000000 0.005835 6 6 0 1.205284 0.000000 -0.695017 7 1 0 1.234249 0.000000 -1.779764 8 6 0 3.671736 0.000000 -0.785660 9 8 0 3.727431 0.000000 -1.991806 10 8 0 4.778648 0.000000 -0.014801 11 1 0 5.533883 0.000000 -0.627408 12 1 0 3.362586 0.000000 1.934816 13 1 0 1.210529 0.000000 3.178850 14 1 0 -0.934271 0.000000 1.937408 15 1 0 -0.937553 0.000000 -0.542496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394222 0.000000 3 C 2.417362 1.393361 0.000000 4 C 2.792776 2.411869 1.390757 0.000000 5 C 2.409709 2.777996 2.408432 1.396138 0.000000 6 C 1.389236 2.409054 2.788561 2.422371 1.395636 7 H 2.164558 3.403441 3.873370 3.394779 2.139134 8 C 3.752454 4.264903 3.787262 2.521440 1.487594 9 O 4.224109 5.031347 4.797998 3.637636 2.391745 10 O 4.776190 4.976242 4.143769 2.753198 2.366554 11 H 5.566886 5.885914 5.107640 3.718517 3.185279 12 H 3.877276 3.399724 2.157099 1.084559 2.150403 13 H 3.400526 2.152922 1.085312 2.148302 3.392934 14 H 2.151862 1.085906 2.151278 3.394716 3.863901 15 H 1.085412 2.154500 3.400939 3.878186 3.394320 6 7 8 9 10 6 C 0.000000 7 H 1.085134 0.000000 8 C 2.468117 2.632410 0.000000 9 O 2.835999 2.502183 1.207432 0.000000 10 O 3.637530 3.959527 1.348880 2.239108 0.000000 11 H 4.329127 4.451379 1.868860 2.263813 0.972455 12 H 3.401466 4.281112 2.737985 3.943536 2.409614 13 H 3.873870 4.958671 4.666356 5.750694 4.788620 14 H 3.392249 4.303469 5.350738 6.096736 6.037264 15 H 2.148258 2.499512 4.615699 4.884934 5.740507 11 12 13 14 15 11 H 0.000000 12 H 3.358501 0.000000 13 H 5.760121 2.485753 0.000000 14 H 6.958110 4.296857 2.478173 0.000000 15 H 6.471994 4.962688 4.296821 2.479906 0.000000 Stoichiometry C7H6O2 Framework group CS[SG(C7H6O2)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.416089 -1.731883 0.000000 2 6 0 0.283966 -2.545612 0.000000 3 6 0 -0.988680 -1.978314 0.000000 4 6 0 -1.134932 -0.595268 0.000000 5 6 0 0.000000 0.217832 0.000000 6 6 0 1.274973 -0.349833 0.000000 7 1 0 2.137189 0.309029 0.000000 8 6 0 -0.096275 1.702307 0.000000 9 8 0 0.848678 2.453943 0.000000 10 8 0 -1.369420 2.147927 0.000000 11 1 0 -1.315281 3.118873 0.000000 12 1 0 -2.120123 -0.141764 0.000000 13 1 0 -1.867848 -2.614683 0.000000 14 1 0 0.394641 -3.625863 0.000000 15 1 0 2.406513 -2.175930 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8903843 1.2315794 0.9354454 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.68738 -19.63129 -10.68644 -10.56792 -10.56413 Alpha occ. eigenvalues -- -10.56348 -10.56109 -10.56005 -10.55945 -1.23386 Alpha occ. eigenvalues -- -1.13546 -0.97071 -0.86811 -0.85101 -0.74986 Alpha occ. eigenvalues -- -0.69903 -0.66800 -0.61239 -0.57544 -0.55508 Alpha occ. eigenvalues -- -0.53273 -0.52492 -0.51161 -0.49667 -0.47318 Alpha occ. eigenvalues -- -0.44218 -0.42317 -0.40860 -0.39137 -0.35224 Alpha occ. eigenvalues -- -0.31450 -0.31264 Alpha virt. eigenvalues -- -0.01005 0.02762 0.10828 0.12125 0.14282 Alpha virt. eigenvalues -- 0.18862 0.20372 0.22608 0.23009 0.23535 Alpha virt. eigenvalues -- 0.29538 0.32151 0.33560 0.34318 0.34535 Alpha virt. eigenvalues -- 0.40874 0.42373 0.53187 0.55443 0.58091 Alpha virt. eigenvalues -- 0.59368 0.59602 0.61192 0.63645 0.64163 Alpha virt. eigenvalues -- 0.64241 0.65626 0.66207 0.67481 0.68859 Alpha virt. eigenvalues -- 0.70805 0.75099 0.75392 0.80976 0.81847 Alpha virt. eigenvalues -- 0.86369 0.88246 0.89705 0.90143 0.90981 Alpha virt. eigenvalues -- 0.92497 0.95645 0.98159 0.99291 1.00625 Alpha virt. eigenvalues -- 1.02252 1.05039 1.09765 1.11763 1.12924 Alpha virt. eigenvalues -- 1.14390 1.19726 1.22375 1.29711 1.31289 Alpha virt. eigenvalues -- 1.35206 1.35548 1.39126 1.45604 1.47481 Alpha virt. eigenvalues -- 1.48065 1.49502 1.53121 1.53673 1.55315 Alpha virt. eigenvalues -- 1.56604 1.72315 1.74225 1.80578 1.81559 Alpha virt. eigenvalues -- 1.83171 1.88001 1.91986 1.92380 1.95163 Alpha virt. eigenvalues -- 1.96061 1.98544 2.03332 2.06598 2.09895 Alpha virt. eigenvalues -- 2.11951 2.17861 2.18388 2.18615 2.19087 Alpha virt. eigenvalues -- 2.30607 2.32066 2.33235 2.34456 2.43614 Alpha virt. eigenvalues -- 2.51782 2.53222 2.61744 2.63600 2.64135 Alpha virt. eigenvalues -- 2.69946 2.73282 2.75713 2.76451 2.78730 Alpha virt. eigenvalues -- 2.85485 2.91564 3.01977 3.13018 3.18951 Alpha virt. eigenvalues -- 3.44470 3.89171 4.10411 4.13029 4.13814 Alpha virt. eigenvalues -- 4.25901 4.34084 4.40925 4.51424 4.73858 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.903028 0.549343 -0.032296 -0.040791 -0.026892 0.515258 2 C 0.549343 4.861059 0.554429 -0.040404 -0.036429 -0.037536 3 C -0.032296 0.554429 4.888994 0.524422 -0.021512 -0.041892 4 C -0.040791 -0.040404 0.524422 4.965644 0.525539 -0.072248 5 C -0.026892 -0.036429 -0.021512 0.525539 4.965580 0.537733 6 C 0.515258 -0.037536 -0.041892 -0.072248 0.537733 4.963937 7 H -0.037625 0.003813 0.000208 0.004776 -0.037819 0.366176 8 C 0.006683 0.000194 0.004304 -0.036518 0.312711 -0.042541 9 O 0.000845 -0.000013 -0.000063 0.003956 -0.101867 0.002606 10 O -0.000051 -0.000004 0.000298 0.000828 -0.102451 0.004438 11 H 0.000002 0.000001 0.000008 -0.000467 0.011016 -0.000244 12 H 0.000204 0.003922 -0.039320 0.366158 -0.032469 0.004786 13 H 0.003938 -0.038772 0.369483 -0.035536 0.003077 0.000695 14 H -0.038610 0.369841 -0.038604 0.004097 0.000584 0.004007 15 H 0.369763 -0.039044 0.003915 0.000719 0.003165 -0.035776 7 8 9 10 11 12 1 C -0.037625 0.006683 0.000845 -0.000051 0.000002 0.000204 2 C 0.003813 0.000194 -0.000013 -0.000004 0.000001 0.003922 3 C 0.000208 0.004304 -0.000063 0.000298 0.000008 -0.039320 4 C 0.004776 -0.036518 0.003956 0.000828 -0.000467 0.366158 5 C -0.037819 0.312711 -0.101867 -0.102451 0.011016 -0.032469 6 C 0.366176 -0.042541 0.002606 0.004438 -0.000244 0.004786 7 H 0.501512 -0.008457 0.010251 0.000280 -0.000020 -0.000133 8 C -0.008457 4.314570 0.592652 0.291543 -0.010380 -0.009327 9 O 0.010251 0.592652 8.066246 -0.100480 0.008381 0.000089 10 O 0.000280 0.291543 -0.100480 8.285377 0.232791 0.006318 11 H -0.000020 -0.010380 0.008381 0.232791 0.321878 -0.000180 12 H -0.000133 -0.009327 0.000089 0.006318 -0.000180 0.508002 13 H 0.000015 -0.000119 0.000000 -0.000002 0.000000 -0.004062 14 H -0.000131 0.000008 0.000000 0.000000 0.000000 -0.000135 15 H -0.003803 -0.000146 0.000001 0.000000 0.000000 0.000015 13 14 15 1 C 0.003938 -0.038610 0.369763 2 C -0.038772 0.369841 -0.039044 3 C 0.369483 -0.038604 0.003915 4 C -0.035536 0.004097 0.000719 5 C 0.003077 0.000584 0.003165 6 C 0.000695 0.004007 -0.035776 7 H 0.000015 -0.000131 -0.003803 8 C -0.000119 0.000008 -0.000146 9 O 0.000000 0.000000 0.000001 10 O -0.000002 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 12 H -0.004062 -0.000135 0.000015 13 H 0.533874 -0.004477 -0.000145 14 H -0.004477 0.535783 -0.004437 15 H -0.000145 -0.004437 0.532398 Mulliken charges: 1 1 C -0.172800 2 C -0.150399 3 C -0.172375 4 C -0.170176 5 C 0.000033 6 C -0.169400 7 H 0.200958 8 C 0.584824 9 O -0.482604 10 O -0.618886 11 H 0.437215 12 H 0.196132 13 H 0.172030 14 H 0.172073 15 H 0.173375 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000576 2 C 0.021674 3 C -0.000345 4 C 0.025956 5 C 0.000033 6 C 0.031557 8 C 0.584824 9 O -0.482604 10 O -0.181671 Electronic spatial extent (au): = 1170.5999 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1861 Y= -1.4008 Z= 0.0000 Tot= 1.8355 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.9919 YY= -44.2529 ZZ= -53.5524 XY= -5.8806 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6072 YY= 4.3462 ZZ= -4.9533 XY= -5.8806 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0459 YYY= 17.3440 ZZZ= 0.0000 XYY= -22.3680 XXY= -1.8791 XXZ= 0.0000 XZZ= -1.2753 YZZ= 11.8630 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -368.9369 YYYY= -890.5515 ZZZZ= -51.3508 XXXY= 34.1918 XXXZ= 0.0000 YYYX= -41.9243 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -219.6142 XXZZ= -80.1367 YYZZ= -190.3422 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 14.2424 N-N= 4.056628264738D+02 E-N=-1.792003516351D+03 KE= 4.171496518315D+02 Symmetry A' KE= 4.026166023783D+02 Symmetry A" KE= 1.453304945320D+01 B after Tr= 0.002386 0.000000 -0.002317 Rot= 1.000000 0.000000 0.000182 0.000000 Ang= 0.02 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 C,5,B7,6,A6,1,D5,0 O,8,B8,5,A7,6,D6,0 O,8,B9,5,A8,6,D7,0 H,10,B10,8,A9,5,D8,0 H,4,B11,5,A10,6,D9,0 H,3,B12,4,A11,5,D10,0 H,2,B13,1,A12,6,D11,0 H,1,B14,2,A13,3,D12,0 Variables: B1=1.3942223 B2=1.39336068 B3=1.39075697 B4=1.39613802 B5=1.38923589 B6=1.08513401 B7=1.48759362 B8=1.20743158 B9=1.34887967 B10=0.97245475 B11=1.08455891 B12=1.08531234 B13=1.08590562 B14=1.08541183 A1=120.26726794 A2=120.06191333 A3=119.58261317 A4=119.87716561 A5=121.55523284 A6=117.7110897 A7=124.7888332 A8=113.00147089 A9=106.09933739 A10=119.66344159 A11=119.86180002 A12=119.85744866 A13=120.14420488 D1=0. D2=0. D3=0. D4=180. D5=180. D6=0. D7=180. D8=180. D9=180. D10=180. D11=180. D12=180. 1\1\GINC-COMPUTE-0-3\FOpt\RM062X\6-31G(d)\C7H6O2\ZDANOVSKAIA\15-Jan-20 18\0\\#N M062X/6-31G(d) OPT FREQ Geom=Connectivity\\Benzoic acid\\0,1\ C,0.0024328577,0.,0.0009545823\C,0.006046211,0.,1.3951721961\C,1.21128 51153,0.,2.0943525439\C,2.4179029553,0.,1.4027758427\C,2.4121353263,0. ,0.0066497317\C,1.2052352575,0.,-0.6942020471\H,1.2342006984,0.,-1.778 9494002\C,3.6716872308,0.,-0.7848449143\O,3.7273826783,0.,-1.990991272 6\O,4.7785990166,0.,-0.0139865211\H,5.533834597,0.,-0.6265936271\H,3.3 625370311,0.,1.9356308761\H,1.2104802618,0.,3.179664584\H,-0.934319348 1,0.,1.9382225024\H,-0.9376019566,0.,-0.5416810029\\Version=EM64L-G09R evD.01\State=1-A'\HF=-420.6472864\RMSD=7.434e-09\RMSF=4.315e-05\Dipole =-0.1733291,0.,0.7010275\Quadrupole=6.4287569,-3.6826628,-2.7460941,0. ,0.052267,0.\PG=CS [SG(C7H6O2)]\\@ THE TRULY SUCCESSFUL PERFORMANCE OF RESEARCHES IN INORGANIC CHEMISTRY IS POSSIBLE ONLY TO ONE WHO IS NOT ONLY A THEORETICAL CHEMIST, BUT ALSO AN ACCOMPLISHED ANALYST AND, MOREOVER, NOT MERELY A PRACTICALLY TRAINED, MECHANICAL WORKER, BUT A THINKING CREATIVE ARTIST. -- CLEMENS WINKLER, BER. 33, 1697(1900) Job cpu time: 0 days 0 hours 5 minutes 22.8 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 15 14:55:56 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/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=-55,116=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-13362/200502/Gau-15328.chk" ------------ Benzoic acid ------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0024816267,0.,0.000139946 C,0,0.00609498,0.,1.3943575598 C,0,1.2113338843,0.,2.0935379076 C,0,2.4179517242,0.,1.4019612064 C,0,2.4121840953,0.,0.0058350954 C,0,1.2052840264,0.,-0.6950166834 H,0,1.2342494674,0.,-1.7797640366 C,0,3.6717359998,0.,-0.7856595506 O,0,3.7274314473,0.,-1.9918059089 O,0,4.7786477856,0.,-0.0148011574 H,0,5.533883366,0.,-0.6274082634 H,0,3.3625858,0.,1.9348162398 H,0,1.2105290307,0.,3.1788499477 H,0,-0.9342705791,0.,1.9374078661 H,0,-0.9375531876,0.,-0.5424956392 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3942 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3892 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.0854 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3934 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.0859 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3908 calculate D2E/DX2 analytically ! ! R7 R(3,13) 1.0853 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3961 calculate D2E/DX2 analytically ! ! R9 R(4,12) 1.0846 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3956 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.4876 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0851 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.2074 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.3489 calculate D2E/DX2 analytically ! ! R15 R(10,11) 0.9725 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.8772 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 120.1442 calculate D2E/DX2 analytically ! ! A3 A(6,1,15) 119.9786 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.2673 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 119.8574 calculate D2E/DX2 analytically ! ! A6 A(3,2,14) 119.8753 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.0619 calculate D2E/DX2 analytically ! ! A8 A(2,3,13) 120.0763 calculate D2E/DX2 analytically ! ! A9 A(4,3,13) 119.8618 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 119.5826 calculate D2E/DX2 analytically ! ! A11 A(3,4,12) 120.7539 calculate D2E/DX2 analytically ! ! A12 A(5,4,12) 119.6634 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.3806 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 121.9083 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 117.7111 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.8304 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 121.5552 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 118.6143 calculate D2E/DX2 analytically ! ! A19 A(5,8,9) 124.7888 calculate D2E/DX2 analytically ! ! A20 A(5,8,10) 113.0015 calculate D2E/DX2 analytically ! ! A21 A(9,8,10) 122.2097 calculate D2E/DX2 analytically ! ! A22 A(8,10,11) 106.0993 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,14) 180.0 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,14) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D7 D(15,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(15,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,13) 180.0 calculate D2E/DX2 analytically ! ! D11 D(14,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(14,2,3,13) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,12) 180.0 calculate D2E/DX2 analytically ! ! D15 D(13,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D16 D(13,3,4,12) 0.0 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,8) 180.0 calculate D2E/DX2 analytically ! ! D19 D(12,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D20 D(12,4,5,8) 0.0 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D23 D(8,5,6,1) 180.0 calculate D2E/DX2 analytically ! ! D24 D(8,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D25 D(4,5,8,9) 180.0 calculate D2E/DX2 analytically ! ! D26 D(4,5,8,10) 0.0 calculate D2E/DX2 analytically ! ! D27 D(6,5,8,9) 0.0 calculate D2E/DX2 analytically ! ! D28 D(6,5,8,10) 180.0 calculate D2E/DX2 analytically ! ! D29 D(5,8,10,11) 180.0 calculate D2E/DX2 analytically ! ! D30 D(9,8,10,11) 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 0.002482 0.000000 0.000140 2 6 0 0.006095 0.000000 1.394358 3 6 0 1.211334 0.000000 2.093538 4 6 0 2.417952 0.000000 1.401961 5 6 0 2.412184 0.000000 0.005835 6 6 0 1.205284 0.000000 -0.695017 7 1 0 1.234249 0.000000 -1.779764 8 6 0 3.671736 0.000000 -0.785660 9 8 0 3.727431 0.000000 -1.991806 10 8 0 4.778648 0.000000 -0.014801 11 1 0 5.533883 0.000000 -0.627408 12 1 0 3.362586 0.000000 1.934816 13 1 0 1.210529 0.000000 3.178850 14 1 0 -0.934271 0.000000 1.937408 15 1 0 -0.937553 0.000000 -0.542496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394222 0.000000 3 C 2.417362 1.393361 0.000000 4 C 2.792776 2.411869 1.390757 0.000000 5 C 2.409709 2.777996 2.408432 1.396138 0.000000 6 C 1.389236 2.409054 2.788561 2.422371 1.395636 7 H 2.164558 3.403441 3.873370 3.394779 2.139134 8 C 3.752454 4.264903 3.787262 2.521440 1.487594 9 O 4.224109 5.031347 4.797998 3.637636 2.391745 10 O 4.776190 4.976242 4.143769 2.753198 2.366554 11 H 5.566886 5.885914 5.107640 3.718517 3.185279 12 H 3.877276 3.399724 2.157099 1.084559 2.150403 13 H 3.400526 2.152922 1.085312 2.148302 3.392934 14 H 2.151862 1.085906 2.151278 3.394716 3.863901 15 H 1.085412 2.154500 3.400939 3.878186 3.394320 6 7 8 9 10 6 C 0.000000 7 H 1.085134 0.000000 8 C 2.468117 2.632410 0.000000 9 O 2.835999 2.502183 1.207432 0.000000 10 O 3.637530 3.959527 1.348880 2.239108 0.000000 11 H 4.329127 4.451379 1.868860 2.263813 0.972455 12 H 3.401466 4.281112 2.737985 3.943536 2.409614 13 H 3.873870 4.958671 4.666356 5.750694 4.788620 14 H 3.392249 4.303469 5.350738 6.096736 6.037264 15 H 2.148258 2.499512 4.615699 4.884934 5.740507 11 12 13 14 15 11 H 0.000000 12 H 3.358501 0.000000 13 H 5.760121 2.485753 0.000000 14 H 6.958110 4.296857 2.478173 0.000000 15 H 6.471994 4.962688 4.296821 2.479906 0.000000 Stoichiometry C7H6O2 Framework group CS[SG(C7H6O2)] Deg. of freedom 27 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.416089 -1.731883 0.000000 2 6 0 0.283966 -2.545612 0.000000 3 6 0 -0.988680 -1.978314 0.000000 4 6 0 -1.134932 -0.595268 0.000000 5 6 0 0.000000 0.217832 0.000000 6 6 0 1.274973 -0.349833 0.000000 7 1 0 2.137189 0.309029 0.000000 8 6 0 -0.096275 1.702307 0.000000 9 8 0 0.848678 2.453943 0.000000 10 8 0 -1.369420 2.147927 0.000000 11 1 0 -1.315281 3.118873 0.000000 12 1 0 -2.120123 -0.141764 0.000000 13 1 0 -1.867848 -2.614683 0.000000 14 1 0 0.394641 -3.625863 0.000000 15 1 0 2.406513 -2.175930 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8903843 1.2315794 0.9354454 Standard basis: 6-31G(d) (6D, 7F) There are 111 symmetry adapted cartesian basis functions of A' symmetry. There are 36 symmetry adapted cartesian basis functions of A" symmetry. There are 111 symmetry adapted basis functions of A' symmetry. There are 36 symmetry adapted basis functions of A" symmetry. 147 basis functions, 276 primitive gaussians, 147 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 405.6628264738 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 147 RedAO= T EigKep= 6.52D-04 NBF= 111 36 NBsUse= 147 1.00D-06 EigRej= -1.00D+00 NBFU= 111 36 Initial guess from the checkpoint file: "/scratch/webmo-13362/200502/Gau-15328.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") Virtual (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (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(RM062X) = -420.647286354 A.U. after 1 cycles NFock= 1 Conv=0.29D-08 -V/T= 2.0084 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 147 NBasis= 147 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 147 NOA= 32 NOB= 32 NVA= 115 NVB= 115 **** Warning!!: The largest alpha MO coefficient is 0.11347994D+02 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 7.67D-15 2.08D-09 XBig12= 7.01D+01 5.25D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.67D-15 2.08D-09 XBig12= 7.34D+00 6.28D-01. 45 vectors produced by pass 2 Test12= 7.67D-15 2.08D-09 XBig12= 1.24D-01 6.17D-02. 45 vectors produced by pass 3 Test12= 7.67D-15 2.08D-09 XBig12= 1.09D-03 6.74D-03. 45 vectors produced by pass 4 Test12= 7.67D-15 2.08D-09 XBig12= 3.40D-06 2.27D-04. 45 vectors produced by pass 5 Test12= 7.67D-15 2.08D-09 XBig12= 1.10D-08 1.53D-05. 28 vectors produced by pass 6 Test12= 7.67D-15 2.08D-09 XBig12= 2.84D-11 5.52D-07. 3 vectors produced by pass 7 Test12= 7.67D-15 2.08D-09 XBig12= 6.22D-14 2.87D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 301 with 48 vectors. Isotropic polarizability for W= 0.000000 70.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.68738 -19.63129 -10.68644 -10.56792 -10.56413 Alpha occ. eigenvalues -- -10.56348 -10.56109 -10.56005 -10.55945 -1.23386 Alpha occ. eigenvalues -- -1.13546 -0.97071 -0.86811 -0.85101 -0.74986 Alpha occ. eigenvalues -- -0.69903 -0.66800 -0.61239 -0.57544 -0.55508 Alpha occ. eigenvalues -- -0.53273 -0.52492 -0.51161 -0.49667 -0.47318 Alpha occ. eigenvalues -- -0.44218 -0.42317 -0.40860 -0.39137 -0.35224 Alpha occ. eigenvalues -- -0.31450 -0.31264 Alpha virt. eigenvalues -- -0.01005 0.02762 0.10828 0.12125 0.14282 Alpha virt. eigenvalues -- 0.18862 0.20372 0.22608 0.23009 0.23535 Alpha virt. eigenvalues -- 0.29538 0.32151 0.33560 0.34318 0.34535 Alpha virt. eigenvalues -- 0.40874 0.42373 0.53187 0.55443 0.58091 Alpha virt. eigenvalues -- 0.59368 0.59602 0.61192 0.63645 0.64163 Alpha virt. eigenvalues -- 0.64241 0.65626 0.66207 0.67481 0.68859 Alpha virt. eigenvalues -- 0.70805 0.75099 0.75392 0.80976 0.81847 Alpha virt. eigenvalues -- 0.86369 0.88246 0.89705 0.90143 0.90981 Alpha virt. eigenvalues -- 0.92497 0.95645 0.98159 0.99291 1.00625 Alpha virt. eigenvalues -- 1.02252 1.05039 1.09765 1.11763 1.12924 Alpha virt. eigenvalues -- 1.14390 1.19726 1.22375 1.29711 1.31289 Alpha virt. eigenvalues -- 1.35206 1.35548 1.39126 1.45604 1.47481 Alpha virt. eigenvalues -- 1.48065 1.49502 1.53121 1.53673 1.55315 Alpha virt. eigenvalues -- 1.56604 1.72315 1.74225 1.80578 1.81559 Alpha virt. eigenvalues -- 1.83171 1.88001 1.91986 1.92380 1.95163 Alpha virt. eigenvalues -- 1.96061 1.98544 2.03332 2.06598 2.09895 Alpha virt. eigenvalues -- 2.11951 2.17861 2.18388 2.18615 2.19087 Alpha virt. eigenvalues -- 2.30607 2.32066 2.33235 2.34456 2.43614 Alpha virt. eigenvalues -- 2.51782 2.53222 2.61744 2.63600 2.64135 Alpha virt. eigenvalues -- 2.69946 2.73282 2.75713 2.76451 2.78730 Alpha virt. eigenvalues -- 2.85485 2.91564 3.01977 3.13018 3.18951 Alpha virt. eigenvalues -- 3.44470 3.89171 4.10411 4.13029 4.13813 Alpha virt. eigenvalues -- 4.25901 4.34084 4.40925 4.51424 4.73858 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.903028 0.549343 -0.032296 -0.040791 -0.026892 0.515258 2 C 0.549343 4.861059 0.554429 -0.040404 -0.036429 -0.037536 3 C -0.032296 0.554429 4.888994 0.524422 -0.021512 -0.041892 4 C -0.040791 -0.040404 0.524422 4.965644 0.525539 -0.072248 5 C -0.026892 -0.036429 -0.021512 0.525539 4.965580 0.537733 6 C 0.515258 -0.037536 -0.041892 -0.072248 0.537733 4.963938 7 H -0.037625 0.003813 0.000208 0.004776 -0.037819 0.366176 8 C 0.006683 0.000194 0.004304 -0.036518 0.312711 -0.042541 9 O 0.000845 -0.000013 -0.000063 0.003956 -0.101867 0.002606 10 O -0.000051 -0.000004 0.000298 0.000828 -0.102451 0.004438 11 H 0.000002 0.000001 0.000008 -0.000467 0.011016 -0.000244 12 H 0.000204 0.003922 -0.039320 0.366158 -0.032469 0.004786 13 H 0.003938 -0.038772 0.369483 -0.035536 0.003077 0.000695 14 H -0.038610 0.369841 -0.038604 0.004097 0.000584 0.004007 15 H 0.369763 -0.039044 0.003915 0.000719 0.003165 -0.035776 7 8 9 10 11 12 1 C -0.037625 0.006683 0.000845 -0.000051 0.000002 0.000204 2 C 0.003813 0.000194 -0.000013 -0.000004 0.000001 0.003922 3 C 0.000208 0.004304 -0.000063 0.000298 0.000008 -0.039320 4 C 0.004776 -0.036518 0.003956 0.000828 -0.000467 0.366158 5 C -0.037819 0.312711 -0.101867 -0.102451 0.011016 -0.032469 6 C 0.366176 -0.042541 0.002606 0.004438 -0.000244 0.004786 7 H 0.501512 -0.008457 0.010251 0.000280 -0.000020 -0.000133 8 C -0.008457 4.314570 0.592652 0.291543 -0.010380 -0.009327 9 O 0.010251 0.592652 8.066246 -0.100480 0.008381 0.000089 10 O 0.000280 0.291543 -0.100480 8.285377 0.232791 0.006318 11 H -0.000020 -0.010380 0.008381 0.232791 0.321878 -0.000180 12 H -0.000133 -0.009327 0.000089 0.006318 -0.000180 0.508002 13 H 0.000015 -0.000119 0.000000 -0.000002 0.000000 -0.004062 14 H -0.000131 0.000008 0.000000 0.000000 0.000000 -0.000135 15 H -0.003803 -0.000146 0.000001 0.000000 0.000000 0.000015 13 14 15 1 C 0.003938 -0.038610 0.369763 2 C -0.038772 0.369841 -0.039044 3 C 0.369483 -0.038604 0.003915 4 C -0.035536 0.004097 0.000719 5 C 0.003077 0.000584 0.003165 6 C 0.000695 0.004007 -0.035776 7 H 0.000015 -0.000131 -0.003803 8 C -0.000119 0.000008 -0.000146 9 O 0.000000 0.000000 0.000001 10 O -0.000002 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 12 H -0.004062 -0.000135 0.000015 13 H 0.533874 -0.004477 -0.000145 14 H -0.004477 0.535783 -0.004437 15 H -0.000145 -0.004437 0.532397 Mulliken charges: 1 1 C -0.172800 2 C -0.150399 3 C -0.172375 4 C -0.170176 5 C 0.000033 6 C -0.169400 7 H 0.200958 8 C 0.584824 9 O -0.482605 10 O -0.618886 11 H 0.437215 12 H 0.196132 13 H 0.172030 14 H 0.172073 15 H 0.173375 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000576 2 C 0.021674 3 C -0.000345 4 C 0.025957 5 C 0.000033 6 C 0.031557 8 C 0.584824 9 O -0.482605 10 O -0.181671 APT charges: 1 1 C -0.063618 2 C 0.022380 3 C -0.069826 4 C -0.000710 5 C -0.210881 6 C -0.012718 7 H 0.079543 8 C 1.315075 9 O -0.793315 10 O -0.767468 11 H 0.324532 12 H 0.072912 13 H 0.032980 14 H 0.035773 15 H 0.035342 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.028277 2 C 0.058153 3 C -0.036845 4 C 0.072202 5 C -0.210881 6 C 0.066825 8 C 1.315075 9 O -0.793315 10 O -0.442936 Electronic spatial extent (au): = 1170.5999 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1861 Y= -1.4008 Z= 0.0000 Tot= 1.8355 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.9919 YY= -44.2529 ZZ= -53.5524 XY= -5.8806 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6072 YY= 4.3462 ZZ= -4.9533 XY= -5.8806 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0459 YYY= 17.3440 ZZZ= 0.0000 XYY= -22.3680 XXY= -1.8791 XXZ= 0.0000 XZZ= -1.2753 YZZ= 11.8630 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -368.9368 YYYY= -890.5514 ZZZZ= -51.3508 XXXY= 34.1918 XXXZ= 0.0000 YYYX= -41.9243 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -219.6142 XXZZ= -80.1366 YYZZ= -190.3422 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 14.2424 N-N= 4.056628264738D+02 E-N=-1.792003520992D+03 KE= 4.171496535671D+02 Symmetry A' KE= 4.026166037747D+02 Symmetry A" KE= 1.453304979239D+01 Exact polarizability: 83.182 -1.139 101.721 0.000 0.000 27.666 Approx polarizability: 116.538 3.288 124.139 0.000 0.000 37.556 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. Full mass-weighted force constant matrix: Low frequencies --- -18.3978 -0.0008 -0.0008 -0.0001 17.9291 22.6596 Low frequencies --- 70.5430 161.2883 217.6569 Diagonal vibrational polarizability: 7.6342933 10.7639742 19.4931099 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 -- 70.3115 161.2746 217.6184 Red. masses -- 6.9796 4.5559 5.5216 Frc consts -- 0.0203 0.0698 0.1541 IR Inten -- 1.0046 0.5980 1.2456 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.20 0.00 0.00 0.04 -0.04 -0.14 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.26 -0.14 -0.01 0.00 3 6 0.00 0.00 0.20 0.00 0.00 0.06 -0.07 0.14 0.00 4 6 0.00 0.00 0.19 0.00 0.00 -0.23 0.13 0.15 0.00 5 6 0.00 0.00 0.02 0.00 0.00 -0.29 0.21 0.03 0.00 6 6 0.00 0.00 -0.17 0.00 0.00 -0.24 0.15 -0.11 0.00 7 1 0.00 0.00 -0.29 0.00 0.00 -0.30 0.25 -0.23 0.00 8 6 0.00 0.00 0.03 0.00 0.00 -0.03 0.05 0.02 0.00 9 8 0.00 0.00 0.37 0.00 0.00 0.17 -0.13 0.24 0.00 10 8 0.00 0.00 -0.39 0.00 0.00 0.12 -0.07 -0.29 0.00 11 1 0.00 0.00 -0.31 0.00 0.00 0.37 -0.31 -0.27 0.00 12 1 0.00 0.00 0.34 0.00 0.00 -0.31 0.19 0.28 0.00 13 1 0.00 0.00 0.35 0.00 0.00 0.17 -0.15 0.26 0.00 14 1 0.00 0.00 -0.03 0.00 0.00 0.56 -0.26 -0.02 0.00 15 1 0.00 0.00 -0.38 0.00 0.00 0.16 -0.10 -0.27 0.00 4 5 6 A' A" A" Frequencies -- 387.3131 415.2431 436.6307 Red. masses -- 7.8663 2.8897 3.2152 Frc consts -- 0.6953 0.2936 0.3612 IR Inten -- 5.6140 1.0173 6.7788 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.23 0.00 0.00 0.00 0.22 0.00 0.00 -0.09 2 6 -0.02 0.31 0.00 0.00 0.00 -0.04 0.00 0.00 0.21 3 6 -0.08 0.19 0.00 0.00 0.00 -0.18 0.00 0.00 -0.17 4 6 -0.12 0.14 0.00 0.00 0.00 0.22 0.00 0.00 -0.05 5 6 -0.03 -0.03 0.00 0.00 0.00 -0.05 0.00 0.00 0.27 6 6 0.03 0.18 0.00 0.00 0.00 -0.19 0.00 0.00 -0.13 7 1 -0.08 0.32 0.00 0.00 0.00 -0.39 0.00 0.00 -0.40 8 6 0.04 -0.20 0.00 0.00 0.00 -0.02 0.00 0.00 0.15 9 8 0.12 -0.31 0.00 0.00 0.00 0.02 0.00 0.00 -0.05 10 8 0.01 -0.35 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 11 1 -0.21 -0.34 0.00 0.00 0.00 0.12 0.00 0.00 -0.43 12 1 -0.06 0.25 0.00 0.00 0.00 0.53 0.00 0.00 -0.21 13 1 -0.02 0.10 0.00 0.00 0.00 -0.36 0.00 0.00 -0.41 14 1 -0.01 0.31 0.00 0.00 0.00 -0.06 0.00 0.00 0.44 15 1 0.00 0.16 0.00 0.00 0.00 0.50 0.00 0.00 -0.25 7 8 9 A' A" A' Frequencies -- 501.9762 620.5878 628.9196 Red. masses -- 7.1623 1.2725 6.3739 Frc consts -- 1.0633 0.2887 1.4854 IR Inten -- 5.6275 66.4567 0.0274 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.08 0.00 0.00 0.00 0.05 0.26 -0.23 0.00 2 6 -0.05 0.05 0.00 0.00 0.00 -0.06 0.15 0.00 0.00 3 6 0.01 0.14 0.00 0.00 0.00 0.04 0.22 0.28 0.00 4 6 0.17 0.12 0.00 0.00 0.00 -0.03 -0.23 0.21 0.00 5 6 0.18 -0.03 0.00 0.00 0.00 -0.06 -0.14 0.00 0.00 6 6 0.25 -0.06 0.00 0.00 0.00 -0.04 -0.20 -0.26 0.00 7 1 0.30 -0.13 0.00 0.00 0.00 0.03 -0.29 -0.14 0.00 8 6 -0.25 -0.11 0.00 0.00 0.00 0.08 0.00 0.01 0.00 9 8 -0.13 -0.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 -0.19 0.26 0.00 0.00 0.00 0.05 -0.03 -0.01 0.00 11 1 0.25 0.24 0.00 0.00 0.00 -0.96 -0.06 -0.01 0.00 12 1 0.25 0.29 0.00 0.00 0.00 0.04 -0.30 0.06 0.00 13 1 -0.05 0.22 0.00 0.00 0.00 0.16 0.32 0.15 0.00 14 1 -0.17 0.04 0.00 0.00 0.00 -0.06 -0.28 -0.04 0.00 15 1 0.01 -0.25 0.00 0.00 0.00 0.18 0.33 -0.06 0.00 10 11 12 A' A" A" Frequencies -- 646.3146 709.1213 736.7632 Red. masses -- 4.8916 2.1338 1.8354 Frc consts -- 1.2039 0.6322 0.5870 IR Inten -- 54.0780 5.3526 147.4939 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.01 0.00 0.00 0.00 0.16 0.00 0.00 0.01 2 6 0.01 -0.20 0.00 0.00 0.00 -0.10 0.00 0.00 0.08 3 6 0.13 0.03 0.00 0.00 0.00 0.16 0.00 0.00 0.00 4 6 0.17 0.05 0.00 0.00 0.00 -0.10 0.00 0.00 0.08 5 6 0.00 0.21 0.00 0.00 0.00 0.13 0.00 0.00 -0.03 6 6 -0.11 0.02 0.00 0.00 0.00 -0.11 0.00 0.00 0.06 7 1 0.02 -0.15 0.00 0.00 0.00 -0.49 0.00 0.00 -0.25 8 6 -0.03 0.19 0.00 0.00 0.00 0.04 0.00 0.00 -0.21 9 8 0.22 -0.14 0.00 0.00 0.00 -0.01 0.00 0.00 0.07 10 8 -0.20 -0.07 0.00 0.00 0.00 -0.02 0.00 0.00 0.08 11 1 -0.73 -0.04 0.00 0.00 0.00 0.24 0.00 0.00 -0.41 12 1 0.10 -0.11 0.00 0.00 0.00 -0.51 0.00 0.00 -0.27 13 1 0.00 0.21 0.00 0.00 0.00 -0.07 0.00 0.00 -0.48 14 1 0.01 -0.20 0.00 0.00 0.00 -0.57 0.00 0.00 -0.37 15 1 -0.07 0.16 0.00 0.00 0.00 -0.08 0.00 0.00 -0.50 13 14 15 A' A" A" Frequencies -- 791.9022 828.0690 879.7050 Red. masses -- 4.5434 2.9257 1.2551 Frc consts -- 1.6787 1.1820 0.5723 IR Inten -- 15.9556 0.0518 0.0003 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.08 0.00 0.00 0.00 0.03 0.00 0.00 0.08 2 6 -0.02 0.17 0.00 0.00 0.00 0.11 0.00 0.00 0.00 3 6 -0.18 -0.12 0.00 0.00 0.00 0.01 0.00 0.00 -0.07 4 6 -0.14 -0.09 0.00 0.00 0.00 0.05 0.00 0.00 -0.09 5 6 0.01 -0.08 0.00 0.00 0.00 -0.23 0.00 0.00 0.01 6 6 0.15 -0.06 0.00 0.00 0.00 0.05 0.00 0.00 0.06 7 1 0.09 0.03 0.00 0.00 0.00 0.03 0.00 0.00 -0.41 8 6 0.03 0.19 0.00 0.00 0.00 0.29 0.00 0.00 -0.01 9 8 0.18 0.04 0.00 0.00 0.00 -0.08 0.00 0.00 0.00 10 8 -0.19 0.04 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 11 1 -0.65 0.06 0.00 0.00 0.00 0.15 0.00 0.00 -0.01 12 1 -0.09 0.02 0.00 0.00 0.00 0.06 0.00 0.00 0.55 13 1 -0.03 -0.34 0.00 0.00 0.00 -0.45 0.00 0.00 0.49 14 1 -0.02 0.17 0.00 0.00 0.00 -0.54 0.00 0.00 -0.01 15 1 0.10 -0.33 0.00 0.00 0.00 -0.56 0.00 0.00 -0.52 16 17 18 A" A" A' Frequencies -- 969.2601 1009.9023 1023.1701 Red. masses -- 1.4138 1.3630 6.0714 Frc consts -- 0.7825 0.8190 3.7449 IR Inten -- 1.0486 0.5480 1.1119 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.00 0.00 0.08 0.11 -0.03 0.00 2 6 0.00 0.00 -0.10 0.00 0.00 0.02 -0.04 0.33 0.00 3 6 0.00 0.00 -0.03 0.00 0.00 -0.09 -0.10 -0.05 0.00 4 6 0.00 0.00 0.11 0.00 0.00 0.06 0.38 -0.13 0.00 5 6 0.00 0.00 -0.07 0.00 0.00 0.02 -0.01 0.08 0.00 6 6 0.00 0.00 0.07 0.00 0.00 -0.11 -0.34 -0.20 0.00 7 1 0.00 0.00 -0.43 0.00 0.00 0.65 -0.40 -0.15 0.00 8 6 0.00 0.00 0.05 0.00 0.00 -0.01 -0.02 0.01 0.00 9 8 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.02 0.00 10 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 -0.01 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.01 0.00 12 1 0.00 0.00 -0.60 0.00 0.00 -0.34 0.42 -0.07 0.00 13 1 0.00 0.00 0.18 0.00 0.00 0.48 -0.16 0.06 0.00 14 1 0.00 0.00 0.60 0.00 0.00 -0.13 -0.05 0.34 0.00 15 1 0.00 0.00 -0.18 0.00 0.00 -0.42 0.14 0.08 0.00 19 20 21 A" A' A' Frequencies -- 1030.6974 1069.1791 1116.1876 Red. masses -- 1.2953 2.2512 1.5045 Frc consts -- 0.8108 1.5162 1.1044 IR Inten -- 0.0435 6.9923 22.5440 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.19 -0.02 0.00 -0.06 0.06 0.00 2 6 0.00 0.00 -0.09 0.01 -0.17 0.00 0.07 0.00 0.00 3 6 0.00 0.00 0.09 -0.18 -0.05 0.00 -0.05 -0.05 0.00 4 6 0.00 0.00 -0.04 0.03 0.07 0.00 -0.04 0.09 0.00 5 6 0.00 0.00 0.01 -0.01 0.04 0.00 0.04 -0.02 0.00 6 6 0.00 0.00 -0.05 -0.03 0.07 0.00 -0.04 -0.10 0.00 7 1 0.00 0.00 0.34 -0.26 0.38 0.00 0.19 -0.42 0.00 8 6 0.00 0.00 -0.01 -0.01 0.00 0.00 0.03 -0.03 0.00 9 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 10 8 0.00 0.00 0.00 0.02 -0.01 0.00 -0.04 0.01 0.00 11 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.06 0.01 0.00 12 1 0.00 0.00 0.27 0.16 0.37 0.00 0.15 0.53 0.00 13 1 0.00 0.00 -0.53 -0.42 0.26 0.00 0.07 -0.22 0.00 14 1 0.00 0.00 0.54 -0.02 -0.20 0.00 0.49 0.04 0.00 15 1 0.00 0.00 -0.46 0.36 0.32 0.00 0.07 0.36 0.00 22 23 24 A' A' A' Frequencies -- 1155.1461 1190.8756 1205.6978 Red. masses -- 3.3983 1.1224 1.1717 Frc consts -- 2.6716 0.9379 1.0035 IR Inten -- 45.3218 0.3934 61.2705 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.05 0.00 -0.02 -0.05 0.00 -0.03 -0.04 0.00 2 6 0.01 0.02 0.00 0.07 0.01 0.00 0.00 0.00 0.00 3 6 -0.07 -0.10 0.00 -0.03 0.03 0.00 0.03 -0.04 0.00 4 6 -0.06 0.05 0.00 -0.01 0.01 0.00 0.02 0.05 0.00 5 6 -0.04 0.29 0.00 0.01 0.02 0.00 -0.01 -0.01 0.00 6 6 0.06 -0.01 0.00 -0.01 0.00 0.00 -0.02 0.03 0.00 7 1 0.50 -0.57 0.00 -0.10 0.12 0.00 -0.26 0.35 0.00 8 6 -0.14 0.10 0.00 -0.01 0.00 0.00 -0.03 0.03 0.00 9 8 -0.08 -0.09 0.00 0.00 -0.01 0.00 -0.02 -0.02 0.00 10 8 0.18 -0.06 0.00 0.00 0.00 0.00 0.05 0.00 0.00 11 1 -0.09 -0.05 0.00 0.02 0.00 0.00 -0.22 0.01 0.00 12 1 -0.20 -0.22 0.00 -0.07 -0.12 0.00 0.22 0.50 0.00 13 1 0.09 -0.33 0.00 -0.26 0.33 0.00 0.30 -0.41 0.00 14 1 0.08 0.02 0.00 0.72 0.07 0.00 0.00 0.00 0.00 15 1 0.05 -0.11 0.00 -0.20 -0.45 0.00 -0.19 -0.40 0.00 25 26 27 A' A' A' Frequencies -- 1244.2815 1349.0979 1371.6448 Red. masses -- 1.6626 1.3836 5.6476 Frc consts -- 1.5166 1.4837 6.2603 IR Inten -- 208.6187 5.3738 3.4326 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.00 -0.05 -0.04 0.00 -0.10 -0.22 0.00 2 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.28 0.03 0.00 3 6 0.02 0.05 0.00 -0.05 0.03 0.00 -0.15 0.19 0.00 4 6 0.00 -0.03 0.00 -0.01 0.04 0.00 -0.11 -0.26 0.00 5 6 -0.01 -0.14 0.00 0.14 0.01 0.00 0.24 0.04 0.00 6 6 0.02 -0.04 0.00 0.01 -0.05 0.00 -0.16 0.24 0.00 7 1 0.06 -0.10 0.00 -0.32 0.39 0.00 0.25 -0.29 0.00 8 6 -0.05 0.05 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 9 8 -0.05 -0.02 0.00 -0.02 -0.02 0.00 -0.02 -0.03 0.00 10 8 0.13 0.03 0.00 0.01 0.01 0.00 0.01 0.02 0.00 11 1 -0.86 0.06 0.00 -0.11 0.01 0.00 -0.13 0.02 0.00 12 1 0.04 0.04 0.00 -0.24 -0.46 0.00 0.18 0.36 0.00 13 1 -0.16 0.31 0.00 0.22 -0.35 0.00 0.07 -0.10 0.00 14 1 0.07 0.01 0.00 0.24 0.03 0.00 -0.47 -0.05 0.00 15 1 0.06 0.24 0.00 0.15 0.41 0.00 0.05 0.09 0.00 28 29 30 A' A' A' Frequencies -- 1423.8988 1513.6398 1560.5103 Red. masses -- 2.9466 2.4451 2.5843 Frc consts -- 3.5199 3.3005 3.7079 IR Inten -- 162.3735 21.4201 4.9051 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 0.00 -0.04 0.14 0.00 0.10 0.14 0.00 2 6 0.00 -0.02 0.00 0.15 0.02 0.00 0.03 -0.11 0.00 3 6 -0.03 -0.05 0.00 0.01 -0.15 0.00 -0.13 0.11 0.00 4 6 0.03 0.06 0.00 -0.08 0.08 0.00 0.10 0.08 0.00 5 6 0.00 0.12 0.00 0.17 0.01 0.00 0.03 -0.18 0.00 6 6 -0.05 0.04 0.00 -0.04 -0.11 0.00 -0.12 0.05 0.00 7 1 0.09 -0.14 0.00 -0.24 0.11 0.00 0.18 -0.37 0.00 8 6 0.24 -0.25 0.00 -0.03 0.04 0.00 -0.06 0.06 0.00 9 8 -0.07 0.00 0.00 -0.01 -0.02 0.00 0.02 0.01 0.00 10 8 -0.04 0.10 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 11 1 -0.78 0.11 0.00 0.01 0.00 0.00 0.07 -0.01 0.00 12 1 -0.12 -0.25 0.00 -0.18 -0.09 0.00 -0.12 -0.42 0.00 13 1 0.03 -0.14 0.00 -0.34 0.29 0.00 0.23 -0.41 0.00 14 1 -0.08 -0.03 0.00 -0.65 -0.06 0.00 -0.02 -0.14 0.00 15 1 -0.07 -0.27 0.00 -0.25 -0.26 0.00 -0.17 -0.47 0.00 31 32 33 A' A' A' Frequencies -- 1685.3590 1707.7521 1890.9465 Red. masses -- 6.4208 6.1556 10.4133 Frc consts -- 10.7454 10.5772 21.9380 IR Inten -- 3.3664 17.4279 332.0743 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 -0.13 0.00 0.02 0.29 0.00 -0.02 0.00 0.00 2 6 0.38 0.06 0.00 0.06 -0.14 0.00 0.02 0.00 0.00 3 6 -0.21 0.01 0.00 -0.13 0.28 0.00 -0.02 0.01 0.00 4 6 0.20 0.17 0.00 -0.04 -0.30 0.00 0.03 0.00 0.00 5 6 -0.34 -0.05 0.00 -0.07 0.22 0.00 -0.08 -0.09 0.00 6 6 0.20 -0.05 0.00 0.15 -0.31 0.00 0.03 0.00 0.00 7 1 0.01 0.24 0.00 -0.30 0.28 0.00 0.01 0.05 0.00 8 6 -0.01 -0.05 0.00 0.03 -0.03 0.00 0.55 0.50 0.00 9 8 0.03 0.04 0.00 -0.01 -0.01 0.00 -0.35 -0.29 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.03 0.00 11 1 -0.02 0.00 0.00 -0.03 0.00 0.00 0.46 -0.04 0.00 12 1 0.00 -0.32 0.00 0.23 0.27 0.00 0.02 -0.04 0.00 13 1 -0.07 -0.23 0.00 0.25 -0.22 0.00 0.01 -0.02 0.00 14 1 -0.47 -0.03 0.00 -0.04 -0.17 0.00 -0.02 0.00 0.00 15 1 -0.06 0.27 0.00 -0.22 -0.21 0.00 0.00 0.04 0.00 34 35 36 A' A' A' Frequencies -- 3211.8567 3226.5988 3234.8293 Red. masses -- 1.0875 1.0922 1.0914 Frc consts -- 6.6099 6.6998 6.7290 IR Inten -- 1.9971 8.5969 3.3085 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 0.00 0.05 -0.02 0.00 -0.01 0.00 0.00 2 6 -0.01 0.05 0.00 0.00 -0.06 0.00 0.00 0.03 0.00 3 6 -0.01 -0.01 0.00 0.03 0.02 0.00 0.03 0.01 0.00 4 6 0.00 0.00 0.00 -0.02 0.01 0.00 -0.07 0.03 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 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 7 1 0.12 0.09 0.00 0.11 0.08 0.00 -0.05 -0.03 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.06 0.03 0.00 0.20 -0.09 0.00 0.77 -0.35 0.00 13 1 0.12 0.09 0.00 -0.32 -0.23 0.00 -0.30 -0.21 0.00 14 1 0.06 -0.56 0.00 -0.07 0.68 0.00 0.04 -0.37 0.00 15 1 -0.72 0.33 0.00 -0.50 0.22 0.00 0.11 -0.05 0.00 37 38 39 A' A' A' Frequencies -- 3249.4351 3252.1583 3773.6113 Red. masses -- 1.0961 1.0950 1.0644 Frc consts -- 6.8189 6.8232 8.9307 IR Inten -- 7.7820 3.0617 108.3175 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 2 6 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 0.05 0.04 0.00 0.02 0.02 0.00 0.00 0.00 0.00 4 6 0.04 -0.02 0.00 0.01 -0.01 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 0.03 0.02 0.00 -0.06 -0.05 0.00 0.00 0.00 0.00 7 1 -0.31 -0.23 0.00 0.71 0.54 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 1.00 0.00 12 1 -0.41 0.19 0.00 -0.15 0.07 0.00 0.00 0.00 0.00 13 1 -0.62 -0.45 0.00 -0.26 -0.19 0.00 0.00 0.00 0.00 14 1 0.03 -0.22 0.00 0.01 -0.14 0.00 0.00 0.00 0.00 15 1 -0.02 0.01 0.00 0.19 -0.09 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 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 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 122.03678 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 463.897925 1465.387597 1929.285522 X -0.116903 0.993143 0.000000 Y 0.993143 0.116903 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) 0.18671 0.05911 0.04489 Rotational constants (GHZ): 3.89038 1.23158 0.93545 Zero-point vibrational energy 308023.4 (Joules/Mol) 73.61935 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 101.16 232.04 313.10 557.26 597.44 (Kelvin) 628.21 722.23 892.89 904.87 929.90 1020.27 1060.04 1139.37 1191.41 1265.70 1394.55 1453.02 1472.11 1482.94 1538.31 1605.94 1662.00 1713.40 1734.73 1790.24 1941.05 1973.49 2048.67 2177.79 2245.22 2424.85 2457.07 2720.65 4621.14 4642.35 4654.19 4675.21 4679.12 5429.38 Zero-point correction= 0.117320 (Hartree/Particle) Thermal correction to Energy= 0.124366 Thermal correction to Enthalpy= 0.125310 Thermal correction to Gibbs Free Energy= 0.085351 Sum of electronic and zero-point Energies= -420.529966 Sum of electronic and thermal Energies= -420.522920 Sum of electronic and thermal Enthalpies= -420.521976 Sum of electronic and thermal Free Energies= -420.561935 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 78.041 26.910 84.100 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.312 Rotational 0.889 2.981 28.663 Vibrational 76.263 20.948 15.125 Vibration 1 0.598 1.968 4.145 Vibration 2 0.622 1.890 2.535 Vibration 3 0.646 1.814 1.979 Vibration 4 0.756 1.497 1.010 Vibration 5 0.779 1.437 0.908 Vibration 6 0.797 1.390 0.837 Vibration 7 0.857 1.246 0.653 Vibration 8 0.981 0.988 0.416 Q Log10(Q) Ln(Q) Total Bot 0.550979D-39 -39.258865 -90.396876 Total V=0 0.506328D+15 14.704432 33.858205 Vib (Bot) 0.253637D-52 -52.595788 -121.106278 Vib (Bot) 1 0.293315D+01 0.467334 1.076077 Vib (Bot) 2 0.125306D+01 0.097971 0.225586 Vib (Bot) 3 0.909851D+00 -0.041030 -0.094475 Vib (Bot) 4 0.464419D+00 -0.333090 -0.766968 Vib (Bot) 5 0.424392D+00 -0.372233 -0.857099 Vib (Bot) 6 0.396980D+00 -0.401231 -0.923869 Vib (Bot) 7 0.326837D+00 -0.485668 -1.118292 Vib (Bot) 8 0.235503D+00 -0.628004 -1.446033 Vib (V=0) 0.233082D+02 1.367508 3.148804 Vib (V=0) 1 0.347546D+01 0.541013 1.245727 Vib (V=0) 2 0.184913D+01 0.266967 0.614715 Vib (V=0) 3 0.153819D+01 0.187009 0.430603 Vib (V=0) 4 0.118241D+01 0.072769 0.167556 Vib (V=0) 5 0.115583D+01 0.062893 0.144816 Vib (V=0) 6 0.113843D+01 0.056306 0.129650 Vib (V=0) 7 0.109735D+01 0.040344 0.092895 Vib (V=0) 8 0.105269D+01 0.022299 0.051345 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.529897D+08 7.724191 17.785608 Rotational 0.409951D+06 5.612732 12.923793 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000060194 0.000000000 0.000029395 2 6 0.000006321 0.000000000 0.000014419 3 6 0.000034459 0.000000000 -0.000065725 4 6 0.000021092 0.000000000 -0.000044949 5 6 -0.000006282 0.000000000 0.000066541 6 6 0.000044810 0.000000000 -0.000013569 7 1 -0.000029037 0.000000000 0.000015545 8 6 0.000057366 0.000000000 0.000102286 9 8 -0.000062788 0.000000000 -0.000099540 10 8 -0.000143070 0.000000000 0.000050437 11 1 -0.000041486 0.000000000 -0.000092312 12 1 0.000008576 0.000000000 -0.000002259 13 1 0.000032181 0.000000000 0.000003793 14 1 0.000024980 0.000000000 0.000014803 15 1 -0.000007315 0.000000000 0.000021137 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143070 RMS 0.000043149 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000149886 RMS 0.000041058 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 --- 0.00506 0.01654 0.01779 0.01829 0.02144 Eigenvalues --- 0.02162 0.02484 0.02595 0.02766 0.02863 Eigenvalues --- 0.02889 0.06824 0.10977 0.11330 0.11666 Eigenvalues --- 0.12468 0.12720 0.15888 0.18687 0.19053 Eigenvalues --- 0.19741 0.21147 0.24991 0.27136 0.29292 Eigenvalues --- 0.36384 0.36583 0.36807 0.37077 0.37269 Eigenvalues --- 0.38810 0.43829 0.44329 0.45666 0.49601 Eigenvalues --- 0.50016 0.51875 0.54014 0.93713 Angle between quadratic step and forces= 25.05 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027233 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.44D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63470 -0.00003 0.00000 -0.00005 -0.00005 2.63465 R2 2.62528 -0.00006 0.00000 -0.00010 -0.00010 2.62518 R3 2.05113 0.00000 0.00000 0.00001 0.00001 2.05114 R4 2.63307 -0.00002 0.00000 -0.00004 -0.00004 2.63303 R5 2.05206 -0.00001 0.00000 -0.00004 -0.00004 2.05202 R6 2.62815 -0.00006 0.00000 -0.00010 -0.00010 2.62805 R7 2.05094 0.00000 0.00000 0.00000 0.00000 2.05095 R8 2.63832 -0.00009 0.00000 -0.00018 -0.00018 2.63814 R9 2.04952 0.00000 0.00000 -0.00001 -0.00001 2.04951 R10 2.63737 -0.00007 0.00000 -0.00012 -0.00012 2.63725 R11 2.81114 -0.00015 0.00000 -0.00035 -0.00035 2.81080 R12 2.05061 -0.00001 0.00000 -0.00004 -0.00004 2.05056 R13 2.28172 0.00008 0.00000 0.00013 0.00013 2.28185 R14 2.54901 -0.00014 0.00000 -0.00027 -0.00027 2.54874 R15 1.83767 0.00001 0.00000 0.00007 0.00007 1.83774 A1 2.09225 0.00000 0.00000 0.00003 0.00003 2.09228 A2 2.09691 0.00000 0.00000 -0.00002 -0.00002 2.09689 A3 2.09402 0.00000 0.00000 -0.00001 -0.00001 2.09402 A4 2.09906 -0.00001 0.00000 -0.00004 -0.00004 2.09902 A5 2.09191 0.00000 0.00000 0.00001 0.00001 2.09192 A6 2.09222 0.00001 0.00000 0.00003 0.00003 2.09225 A7 2.09548 0.00001 0.00000 0.00008 0.00008 2.09556 A8 2.09573 0.00000 0.00000 0.00001 0.00001 2.09574 A9 2.09198 -0.00001 0.00000 -0.00009 -0.00009 2.09189 A10 2.08711 -0.00004 0.00000 -0.00017 -0.00017 2.08694 A11 2.10755 0.00001 0.00000 -0.00001 -0.00001 2.10754 A12 2.08852 0.00003 0.00000 0.00018 0.00018 2.08870 A13 2.10104 0.00007 0.00000 0.00024 0.00024 2.10127 A14 2.12770 0.00000 0.00000 0.00004 0.00004 2.12774 A15 2.05445 -0.00007 0.00000 -0.00027 -0.00027 2.05417 A16 2.09144 -0.00003 0.00000 -0.00013 -0.00013 2.09130 A17 2.12154 0.00000 0.00000 0.00001 0.00001 2.12155 A18 2.07021 0.00003 0.00000 0.00013 0.00013 2.07034 A19 2.17798 -0.00002 0.00000 -0.00008 -0.00008 2.17790 A20 1.97225 -0.00006 0.00000 -0.00006 -0.00006 1.97218 A21 2.13296 0.00009 0.00000 0.00014 0.00014 2.13310 A22 1.85178 -0.00013 0.00000 -0.00061 -0.00061 1.85118 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000150 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.001211 0.001800 YES RMS Displacement 0.000272 0.001200 YES Predicted change in Energy=-1.472808D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3942 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3892 -DE/DX = -0.0001 ! ! R3 R(1,15) 1.0854 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3934 -DE/DX = 0.0 ! ! R5 R(2,14) 1.0859 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3908 -DE/DX = -0.0001 ! ! R7 R(3,13) 1.0853 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3961 -DE/DX = -0.0001 ! ! R9 R(4,12) 1.0846 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3956 -DE/DX = -0.0001 ! ! R11 R(5,8) 1.4876 -DE/DX = -0.0001 ! ! R12 R(6,7) 1.0851 -DE/DX = 0.0 ! ! R13 R(8,9) 1.2074 -DE/DX = 0.0001 ! ! R14 R(8,10) 1.3489 -DE/DX = -0.0001 ! ! R15 R(10,11) 0.9725 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.8772 -DE/DX = 0.0 ! ! A2 A(2,1,15) 120.1442 -DE/DX = 0.0 ! ! A3 A(6,1,15) 119.9786 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.2673 -DE/DX = 0.0 ! ! A5 A(1,2,14) 119.8574 -DE/DX = 0.0 ! ! A6 A(3,2,14) 119.8753 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.0619 -DE/DX = 0.0 ! ! A8 A(2,3,13) 120.0763 -DE/DX = 0.0 ! ! A9 A(4,3,13) 119.8618 -DE/DX = 0.0 ! ! A10 A(3,4,5) 119.5826 -DE/DX = 0.0 ! ! A11 A(3,4,12) 120.7539 -DE/DX = 0.0 ! ! A12 A(5,4,12) 119.6634 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.3806 -DE/DX = 0.0001 ! ! A14 A(4,5,8) 121.9083 -DE/DX = 0.0 ! ! A15 A(6,5,8) 117.7111 -DE/DX = -0.0001 ! ! A16 A(1,6,5) 119.8304 -DE/DX = 0.0 ! ! A17 A(1,6,7) 121.5552 -DE/DX = 0.0 ! ! A18 A(5,6,7) 118.6143 -DE/DX = 0.0 ! ! A19 A(5,8,9) 124.7888 -DE/DX = 0.0 ! ! A20 A(5,8,10) 113.0015 -DE/DX = -0.0001 ! ! A21 A(9,8,10) 122.2097 -DE/DX = 0.0001 ! ! A22 A(8,10,11) 106.0993 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,14) 180.0 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(15,1,2,14) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(15,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(15,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,13) 180.0 -DE/DX = 0.0 ! ! D11 D(14,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(14,2,3,13) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,12) 180.0 -DE/DX = 0.0 ! ! D15 D(13,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(13,3,4,12) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(12,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(12,4,5,8) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! ! D25 D(4,5,8,9) 180.0 -DE/DX = 0.0 ! ! D26 D(4,5,8,10) 0.0 -DE/DX = 0.0 ! ! D27 D(6,5,8,9) 0.0 -DE/DX = 0.0 ! ! D28 D(6,5,8,10) 180.0 -DE/DX = 0.0 ! ! D29 D(5,8,10,11) 180.0 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 7 minutes 17.3 seconds. File lengths (MBytes): RWF= 44 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 15 14:56:35 2018.