Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/401915/Gau-4387.inp" -scrdir="/scratch/webmo-13362/401915/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 4388. 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 31-Jul-2019 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) 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=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- C8H8O 342 acetophenone ---------------------- 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 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 6 A8 5 D7 0 H 6 B10 7 A9 8 D8 0 H 5 B11 6 A10 7 D9 0 H 4 B12 5 A11 6 D10 0 O 2 B13 3 A12 4 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.52308 B2 1.36336 B3 1.3461 B4 1.34309 B5 1.34122 B6 1.34113 B7 1.34692 B8 1.10402 B9 1.10412 B10 1.10394 B11 1.10419 B12 1.10205 B13 1.21222 B14 1.11434 B15 1.11411 B16 1.11411 A1 121.16161 A2 121.5548 A3 120.23238 A4 120.33395 A5 119.64762 A6 119.22283 A7 122.15189 A8 119.74636 A9 120.17004 A10 119.64109 A11 116.97974 A12 121.9575 A13 110.78176 A14 111.10731 A15 111.10731 D1 0. D2 -180. D3 0. D4 0. D5 0. D6 180. D7 180. D8 -180. D9 -180. D10 -180. D11 -180. D12 -180. D13 -61.57501 D14 61.57501 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5231 estimate D2E/DX2 ! ! R2 R(1,15) 1.1143 estimate D2E/DX2 ! ! R3 R(1,16) 1.1141 estimate D2E/DX2 ! ! R4 R(1,17) 1.1141 estimate D2E/DX2 ! ! R5 R(2,3) 1.3634 estimate D2E/DX2 ! ! R6 R(2,14) 1.2122 estimate D2E/DX2 ! ! R7 R(3,4) 1.3461 estimate D2E/DX2 ! ! R8 R(3,8) 1.3469 estimate D2E/DX2 ! ! R9 R(4,5) 1.3431 estimate D2E/DX2 ! ! R10 R(4,13) 1.1021 estimate D2E/DX2 ! ! R11 R(5,6) 1.3412 estimate D2E/DX2 ! ! R12 R(5,12) 1.1042 estimate D2E/DX2 ! ! R13 R(6,7) 1.3411 estimate D2E/DX2 ! ! R14 R(6,11) 1.1039 estimate D2E/DX2 ! ! R15 R(7,8) 1.3428 estimate D2E/DX2 ! ! R16 R(7,10) 1.1041 estimate D2E/DX2 ! ! R17 R(8,9) 1.104 estimate D2E/DX2 ! ! A1 A(2,1,15) 110.7818 estimate D2E/DX2 ! ! A2 A(2,1,16) 111.1073 estimate D2E/DX2 ! ! A3 A(2,1,17) 111.1073 estimate D2E/DX2 ! ! A4 A(15,1,16) 106.7028 estimate D2E/DX2 ! ! A5 A(15,1,17) 106.7028 estimate D2E/DX2 ! ! A6 A(16,1,17) 110.2572 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.1616 estimate D2E/DX2 ! ! A8 A(1,2,14) 116.8809 estimate D2E/DX2 ! ! A9 A(3,2,14) 121.9575 estimate D2E/DX2 ! ! A10 A(2,3,4) 121.5548 estimate D2E/DX2 ! ! A11 A(2,3,8) 119.2224 estimate D2E/DX2 ! ! A12 A(4,3,8) 119.2228 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.2324 estimate D2E/DX2 ! ! A14 A(3,4,13) 122.7879 estimate D2E/DX2 ! ! A15 A(5,4,13) 116.9797 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.3339 estimate D2E/DX2 ! ! A17 A(4,5,12) 120.025 estimate D2E/DX2 ! ! A18 A(6,5,12) 119.6411 estimate D2E/DX2 ! ! A19 A(5,6,7) 119.6476 estimate D2E/DX2 ! ! A20 A(5,6,11) 120.1823 estimate D2E/DX2 ! ! A21 A(7,6,11) 120.17 estimate D2E/DX2 ! ! A22 A(6,7,8) 120.1968 estimate D2E/DX2 ! ! A23 A(6,7,10) 119.7464 estimate D2E/DX2 ! ! A24 A(8,7,10) 120.0568 estimate D2E/DX2 ! ! A25 A(3,8,7) 120.3664 estimate D2E/DX2 ! ! A26 A(3,8,9) 122.1519 estimate D2E/DX2 ! ! A27 A(7,8,9) 117.4817 estimate D2E/DX2 ! ! D1 D(15,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(15,1,2,14) 0.0 estimate D2E/DX2 ! ! D3 D(16,1,2,3) -61.575 estimate D2E/DX2 ! ! D4 D(16,1,2,14) 118.425 estimate D2E/DX2 ! ! D5 D(17,1,2,3) 61.575 estimate D2E/DX2 ! ! D6 D(17,1,2,14) -118.425 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D8 D(1,2,3,8) 180.0 estimate D2E/DX2 ! ! D9 D(14,2,3,4) -180.0 estimate D2E/DX2 ! ! D10 D(14,2,3,8) 0.0 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D12 D(2,3,4,13) 0.0 estimate D2E/DX2 ! ! D13 D(8,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(8,3,4,13) 180.0 estimate D2E/DX2 ! ! D15 D(2,3,8,7) 180.0 estimate D2E/DX2 ! ! D16 D(2,3,8,9) 0.0 estimate D2E/DX2 ! ! D17 D(4,3,8,7) 0.0 estimate D2E/DX2 ! ! D18 D(4,3,8,9) 180.0 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D20 D(3,4,5,12) 180.0 estimate D2E/DX2 ! ! D21 D(13,4,5,6) -180.0 estimate D2E/DX2 ! ! D22 D(13,4,5,12) 0.0 estimate D2E/DX2 ! ! D23 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D24 D(4,5,6,11) 180.0 estimate D2E/DX2 ! ! D25 D(12,5,6,7) 180.0 estimate D2E/DX2 ! ! D26 D(12,5,6,11) 0.0 estimate D2E/DX2 ! ! D27 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D28 D(5,6,7,10) 180.0 estimate D2E/DX2 ! ! D29 D(11,6,7,8) 180.0 estimate D2E/DX2 ! ! D30 D(11,6,7,10) 0.0 estimate D2E/DX2 ! ! D31 D(6,7,8,3) 0.0 estimate D2E/DX2 ! ! D32 D(6,7,8,9) -180.0 estimate D2E/DX2 ! ! D33 D(10,7,8,3) 180.0 estimate D2E/DX2 ! ! D34 D(10,7,8,9) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 88 maximum allowed number of steps= 102. 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 1.523076 3 6 0 1.166638 0.000000 2.228549 4 6 0 2.362979 0.000000 1.611506 5 6 0 3.495931 0.000000 2.332833 6 6 0 3.445612 0.000000 3.673112 7 6 0 2.255988 0.000000 4.292326 8 6 0 1.121059 0.000000 3.574698 9 1 0 0.167008 0.000000 4.130251 10 1 0 2.212663 0.000000 5.395595 11 1 0 4.378399 0.000000 4.263534 12 1 0 4.475443 0.000000 1.823126 13 1 0 2.468688 0.000000 0.514534 14 8 0 -1.081237 0.000000 2.071166 15 1 0 -1.041838 0.000000 -0.395377 16 1 0 0.494746 0.914061 -0.401210 17 1 0 0.494746 -0.914061 -0.401210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523076 0.000000 3 C 2.515448 1.363355 0.000000 4 C 2.860178 2.364633 1.346095 0.000000 5 C 4.202814 3.588487 2.331626 1.343091 0.000000 6 C 5.036268 4.061391 2.698237 2.328586 1.341223 7 C 4.849077 3.571866 2.333636 2.682954 2.318852 8 C 3.746363 2.337932 1.346920 2.323034 2.679972 9 H 4.133626 2.612519 2.148425 3.341611 3.783179 10 H 5.831666 4.460076 3.335318 3.787073 3.320737 11 H 6.111309 5.165316 3.802179 3.330941 2.122818 12 H 4.832534 4.485490 3.333550 2.123038 1.104194 13 H 2.521739 2.666754 2.152483 1.102053 2.088406 14 O 2.336408 1.212219 2.253378 3.474753 4.584642 15 H 1.114338 2.183092 3.429629 3.952259 5.294759 16 H 1.114115 2.187044 2.864015 2.894275 4.161443 17 H 1.114115 2.187044 2.864015 2.894275 4.161443 6 7 8 9 10 6 C 0.000000 7 C 1.341131 0.000000 8 C 2.326636 1.342778 0.000000 9 H 3.310321 2.095258 1.104017 0.000000 10 H 2.118281 1.104119 2.123032 2.405369 0.000000 11 H 1.103942 2.122606 3.329378 4.213500 2.443762 12 H 2.117309 3.320080 3.784164 4.887273 4.228795 13 H 3.306205 3.783775 3.343756 4.286157 4.887771 14 O 4.801937 4.008818 2.666593 2.407893 4.679916 15 H 6.057212 5.731511 4.521020 4.684295 6.642826 16 H 5.113044 5.095759 4.127423 4.634335 6.114712 17 H 5.113044 5.095759 4.127423 4.634335 6.114712 11 12 13 14 15 11 H 0.000000 12 H 2.442336 0.000000 13 H 4.207374 2.395721 0.000000 14 O 5.883375 5.562214 3.876218 0.000000 15 H 7.147336 5.946608 3.626531 2.466858 0.000000 16 H 6.138249 4.650713 2.360199 3.071136 1.787913 17 H 6.138249 4.650713 2.360199 3.071136 1.787913 16 17 16 H 0.000000 17 H 1.828122 0.000000 Stoichiometry C8H8O Framework group CS[SG(C8H6O),X(H2)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.160896 1.579410 0.000000 2 6 0 0.644128 1.440928 0.000000 3 6 0 0.047651 0.214978 0.000000 4 6 0 0.770913 -0.920303 0.000000 5 6 0 0.155585 -2.114148 0.000000 6 6 0 -1.183717 -2.185900 0.000000 7 6 0 -1.908531 -1.057503 0.000000 8 6 0 -1.297066 0.137974 0.000000 9 1 0 -1.937063 1.037561 0.000000 10 1 0 -3.011169 -1.114670 0.000000 11 1 0 -1.686882 -3.168505 0.000000 12 1 0 0.752240 -3.043259 0.000000 13 1 0 1.872953 -0.925835 0.000000 14 8 0 0.000000 2.467853 0.000000 15 1 0 2.459909 2.652881 0.000000 16 1 0 2.605428 1.123192 0.914061 17 1 0 2.605428 1.123192 -0.914061 --------------------------------------------------------------------- Rotational constants (GHZ): 3.9011876 1.3215608 0.9936915 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 225 symmetry adapted cartesian basis functions of A' symmetry. There are 84 symmetry adapted cartesian basis functions of A" symmetry. There are 207 symmetry adapted basis functions of A' symmetry. There are 84 symmetry adapted basis functions of A" symmetry. 291 basis functions, 442 primitive gaussians, 309 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 414.3327257055 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 291 RedAO= T EigKep= 2.26D-06 NBF= 207 84 NBsUse= 291 1.00D-06 EigRej= -1.00D+00 NBFU= 207 84 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (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. SCF Done: E(RB3LYP) = -384.980863765 A.U. after 14 cycles NFock= 14 Conv=0.22D-08 -V/T= 2.0017 ********************************************************************** 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') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (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 -- -19.10213 -10.24810 -10.18500 -10.18377 -10.17952 Alpha occ. eigenvalues -- -10.17847 -10.17733 -10.17629 -10.17285 -1.04675 Alpha occ. eigenvalues -- -0.90603 -0.80615 -0.77838 -0.73318 -0.65981 Alpha occ. eigenvalues -- -0.62647 -0.57699 -0.51965 -0.49739 -0.46496 Alpha occ. eigenvalues -- -0.45658 -0.45466 -0.44062 -0.41795 -0.40582 Alpha occ. eigenvalues -- -0.38944 -0.37001 -0.36493 -0.35650 -0.28355 Alpha occ. eigenvalues -- -0.27810 -0.25295 Alpha virt. eigenvalues -- -0.07139 -0.02016 -0.00691 0.00995 0.02091 Alpha virt. eigenvalues -- 0.03683 0.03838 0.03848 0.04180 0.05145 Alpha virt. eigenvalues -- 0.06568 0.06790 0.06971 0.08133 0.08399 Alpha virt. eigenvalues -- 0.10072 0.10358 0.11486 0.11635 0.13148 Alpha virt. eigenvalues -- 0.14142 0.14369 0.14548 0.15560 0.15857 Alpha virt. eigenvalues -- 0.16547 0.16886 0.17707 0.18071 0.18444 Alpha virt. eigenvalues -- 0.19240 0.19802 0.20776 0.21758 0.22104 Alpha virt. eigenvalues -- 0.22222 0.22248 0.23096 0.23617 0.24904 Alpha virt. eigenvalues -- 0.25080 0.25792 0.27328 0.28435 0.29951 Alpha virt. eigenvalues -- 0.30239 0.31492 0.32955 0.33668 0.33946 Alpha virt. eigenvalues -- 0.34606 0.37876 0.38263 0.41928 0.42402 Alpha virt. eigenvalues -- 0.45703 0.46674 0.47549 0.48517 0.50452 Alpha virt. eigenvalues -- 0.50935 0.51241 0.51953 0.52037 0.53351 Alpha virt. eigenvalues -- 0.54004 0.54065 0.55308 0.55763 0.58791 Alpha virt. eigenvalues -- 0.58961 0.59887 0.60678 0.61954 0.63753 Alpha virt. eigenvalues -- 0.64496 0.64927 0.66000 0.67399 0.68147 Alpha virt. eigenvalues -- 0.69161 0.69584 0.71126 0.73439 0.74094 Alpha virt. eigenvalues -- 0.76398 0.76497 0.77505 0.77922 0.79139 Alpha virt. eigenvalues -- 0.80303 0.81482 0.82820 0.84734 0.85433 Alpha virt. eigenvalues -- 0.85717 0.86751 0.87588 0.88835 0.91749 Alpha virt. eigenvalues -- 0.97471 0.99091 1.00950 1.02226 1.05575 Alpha virt. eigenvalues -- 1.06473 1.08562 1.10993 1.11931 1.14276 Alpha virt. eigenvalues -- 1.16732 1.16963 1.17763 1.17939 1.19830 Alpha virt. eigenvalues -- 1.22806 1.24107 1.27251 1.29249 1.32609 Alpha virt. eigenvalues -- 1.33098 1.33930 1.34739 1.35780 1.35808 Alpha virt. eigenvalues -- 1.37044 1.40202 1.44054 1.44544 1.47299 Alpha virt. eigenvalues -- 1.48348 1.53679 1.57629 1.59857 1.60636 Alpha virt. eigenvalues -- 1.63154 1.65717 1.66821 1.67931 1.72476 Alpha virt. eigenvalues -- 1.74841 1.77551 1.78769 1.81456 1.84056 Alpha virt. eigenvalues -- 1.85357 1.93481 1.95637 1.98807 1.98977 Alpha virt. eigenvalues -- 2.03535 2.08452 2.15037 2.16994 2.22447 Alpha virt. eigenvalues -- 2.23165 2.25810 2.32185 2.34126 2.35071 Alpha virt. eigenvalues -- 2.38526 2.38739 2.49384 2.55104 2.58139 Alpha virt. eigenvalues -- 2.62644 2.66778 2.66862 2.68516 2.69101 Alpha virt. eigenvalues -- 2.72608 2.74182 2.74898 2.76973 2.78133 Alpha virt. eigenvalues -- 2.81365 2.84002 2.84336 2.89162 2.90962 Alpha virt. eigenvalues -- 2.95424 2.97461 3.00278 3.02340 3.07884 Alpha virt. eigenvalues -- 3.08260 3.11550 3.16086 3.17748 3.19516 Alpha virt. eigenvalues -- 3.20788 3.22168 3.22707 3.24323 3.24847 Alpha virt. eigenvalues -- 3.28987 3.32064 3.33090 3.35010 3.37214 Alpha virt. eigenvalues -- 3.38367 3.43606 3.46039 3.47768 3.48850 Alpha virt. eigenvalues -- 3.50170 3.50721 3.56292 3.56352 3.60556 Alpha virt. eigenvalues -- 3.61116 3.61843 3.63422 3.67362 3.67563 Alpha virt. eigenvalues -- 3.68638 3.71775 3.73208 3.74915 3.76569 Alpha virt. eigenvalues -- 3.77241 3.81148 3.85564 3.89588 3.91096 Alpha virt. eigenvalues -- 3.93554 3.95444 3.97926 4.03165 4.05334 Alpha virt. eigenvalues -- 4.07428 4.15091 4.15617 4.20597 4.28413 Alpha virt. eigenvalues -- 4.42676 4.60042 4.66357 4.80802 4.93060 Alpha virt. eigenvalues -- 5.09446 5.09508 5.45526 5.49315 6.13297 Alpha virt. eigenvalues -- 6.83192 6.89955 7.07273 7.26807 7.31184 Alpha virt. eigenvalues -- 23.62539 23.97606 24.11439 24.13349 24.20524 Alpha virt. eigenvalues -- 24.23787 24.29017 24.33305 50.07931 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.523856 -0.005158 -0.026100 -0.082283 0.026325 -0.009430 2 C -0.005158 5.694305 -0.667403 0.453305 0.077176 -0.030486 3 C -0.026100 -0.667403 6.894586 -0.385904 0.180133 -0.487094 4 C -0.082283 0.453305 -0.385904 7.594294 -0.214313 0.489588 5 C 0.026325 0.077176 0.180133 -0.214313 5.735610 0.078576 6 C -0.009430 -0.030486 -0.487094 0.489588 0.078576 5.303250 7 C 0.018198 0.090803 -0.052660 -0.561832 0.347456 0.120429 8 C -0.079983 -0.148597 -0.084244 -0.690848 -0.304134 0.260086 9 H 0.002602 -0.004019 -0.086017 0.019836 -0.015576 0.039947 10 H -0.000227 0.001734 0.031944 -0.013542 0.035305 -0.088291 11 H 0.000235 -0.000314 -0.003720 0.035377 -0.079123 0.438101 12 H 0.001767 -0.001614 0.037784 -0.062870 0.423557 -0.081994 13 H -0.027721 0.042400 -0.140085 0.427968 -0.011754 0.030496 14 O -0.010576 0.241587 -0.128976 -0.200219 0.009325 -0.007259 15 H 0.437806 -0.030033 -0.012044 -0.009248 -0.001336 -0.000621 16 H 0.405063 -0.061790 0.003504 -0.005244 0.011991 0.000795 17 H 0.405063 -0.061790 0.003504 -0.005244 0.011991 0.000795 7 8 9 10 11 12 1 C 0.018198 -0.079983 0.002602 -0.000227 0.000235 0.001767 2 C 0.090803 -0.148597 -0.004019 0.001734 -0.000314 -0.001614 3 C -0.052660 -0.084244 -0.086017 0.031944 -0.003720 0.037784 4 C -0.561832 -0.690848 0.019836 -0.013542 0.035377 -0.062870 5 C 0.347456 -0.304134 -0.015576 0.035305 -0.079123 0.423557 6 C 0.120429 0.260086 0.039947 -0.088291 0.438101 -0.081994 7 C 5.866610 -0.056743 -0.126039 0.476245 -0.083892 0.024871 8 C -0.056743 6.371724 0.514491 -0.106166 0.029860 -0.003843 9 H -0.126039 0.514491 0.535091 -0.008097 -0.000391 0.000097 10 H 0.476245 -0.106166 -0.008097 0.594690 -0.008119 -0.000434 11 H -0.083892 0.029860 -0.000391 -0.008119 0.594714 -0.008138 12 H 0.024871 -0.003843 0.000097 -0.000434 -0.008138 0.597537 13 H -0.001058 0.012381 -0.000382 0.000124 -0.000450 -0.008471 14 O 0.099428 0.129093 0.003180 0.000234 0.000013 0.000032 15 H 0.001900 -0.001832 -0.000015 0.000000 0.000000 -0.000002 16 H -0.000983 0.005803 0.000019 -0.000001 0.000001 0.000002 17 H -0.000983 0.005803 0.000019 -0.000001 0.000001 0.000002 13 14 15 16 17 1 C -0.027721 -0.010576 0.437806 0.405063 0.405063 2 C 0.042400 0.241587 -0.030033 -0.061790 -0.061790 3 C -0.140085 -0.128976 -0.012044 0.003504 0.003504 4 C 0.427968 -0.200219 -0.009248 -0.005244 -0.005244 5 C -0.011754 0.009325 -0.001336 0.011991 0.011991 6 C 0.030496 -0.007259 -0.000621 0.000795 0.000795 7 C -0.001058 0.099428 0.001900 -0.000983 -0.000983 8 C 0.012381 0.129093 -0.001832 0.005803 0.005803 9 H -0.000382 0.003180 -0.000015 0.000019 0.000019 10 H 0.000124 0.000234 0.000000 -0.000001 -0.000001 11 H -0.000450 0.000013 0.000000 0.000001 0.000001 12 H -0.008471 0.000032 -0.000002 0.000002 0.000002 13 H 0.581411 -0.000132 0.000386 -0.001780 -0.001780 14 O -0.000132 8.340904 -0.001471 0.004228 0.004228 15 H 0.000386 -0.001471 0.512198 -0.024720 -0.024720 16 H -0.001780 0.004228 -0.024720 0.557768 -0.030790 17 H -0.001780 0.004228 -0.024720 -0.030790 0.557768 Mulliken charges: 1 1 C -0.579439 2 C 0.409896 3 C 0.922792 4 C -0.788823 5 C -0.311211 6 C -0.056888 7 C -0.161751 8 C 0.147150 9 H 0.125257 10 H 0.084603 11 H 0.085845 12 H 0.081718 13 H 0.098447 14 O -0.483619 15 H 0.153753 16 H 0.136135 17 H 0.136135 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.153416 2 C 0.409896 3 C 0.922792 4 C -0.690376 5 C -0.229493 6 C 0.028956 7 C -0.077148 8 C 0.272407 14 O -0.483619 Electronic spatial extent (au): = 1159.1231 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8235 Y= -3.3274 Z= 0.0000 Tot= 3.4278 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.1516 YY= -58.0376 ZZ= -54.8345 XY= 2.5707 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.8563 YY= -5.0297 ZZ= -1.8266 XY= 2.5707 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.2204 YYY= -32.2039 ZZZ= 0.0000 XYY= 2.0005 XXY= 2.3850 XXZ= 0.0000 XZZ= 3.4408 YZZ= 7.4398 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -586.2936 YYYY= -924.9572 ZZZZ= -68.2329 XXXY= -143.1188 XXXZ= 0.0000 YYYX= -133.5494 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -229.1923 XXZZ= -117.7777 YYZZ= -169.3800 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -52.7663 N-N= 4.143327257055D+02 E-N=-1.725437227068D+03 KE= 3.843230016580D+02 Symmetry A' KE= 3.720956690068D+02 Symmetry A" KE= 1.222733265121D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003519494 0.000000000 -0.019704009 2 6 -0.079378059 0.000000000 -0.063054547 3 6 0.027546988 0.000000000 0.012142100 4 6 0.021363951 0.000000000 -0.058671811 5 6 0.058155653 0.000000000 -0.031002237 6 6 0.056295073 0.000000000 0.033276099 7 6 -0.006924348 0.000000000 0.062933834 8 6 -0.043577565 0.000000000 0.049653829 9 1 0.008201750 0.000000000 -0.014029819 10 1 -0.000265550 0.000000000 -0.012003074 11 1 -0.009702276 0.000000000 -0.006429499 12 1 -0.010914148 0.000000000 0.004941985 13 1 -0.006372398 0.000000000 0.012217035 14 8 -0.020807709 0.000000000 0.012440172 15 1 0.013006590 0.000000000 0.011119148 16 1 -0.001554228 -0.013057403 0.003085398 17 1 -0.001554228 0.013057403 0.003085398 ------------------------------------------------------------------- Cartesian Forces: Max 0.079378059 RMS 0.026045865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.107708613 RMS 0.020422344 Search for a local minimum. Step number 1 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00461 0.01357 0.02573 0.02730 0.02803 Eigenvalues --- 0.02817 0.02821 0.02839 0.02853 0.02856 Eigenvalues --- 0.02861 0.02867 0.06935 0.07179 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.22000 0.23483 Eigenvalues --- 0.25000 0.25000 0.25000 0.30072 0.32145 Eigenvalues --- 0.32168 0.32168 0.33223 0.33231 0.33242 Eigenvalues --- 0.33250 0.33456 0.49894 0.50091 0.52275 Eigenvalues --- 0.55920 0.56405 0.56552 0.56872 0.98915 RFO step: Lambda=-5.61615972D-02 EMin= 4.60695152D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.940 Iteration 1 RMS(Cart)= 0.06273864 RMS(Int)= 0.00026230 Iteration 2 RMS(Cart)= 0.00034044 RMS(Int)= 0.00003623 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00003623 ClnCor: largest displacement from symmetrization is 6.57D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87820 0.00242 0.00000 0.00637 0.00637 2.88457 R2 2.10579 -0.01611 0.00000 -0.04009 -0.04009 2.06570 R3 2.10537 -0.01251 0.00000 -0.03113 -0.03113 2.07424 R4 2.10537 -0.01251 0.00000 -0.03113 -0.03113 2.07424 R5 2.57637 0.10771 0.00000 0.17488 0.17488 2.75125 R6 2.29076 0.02418 0.00000 0.02175 0.02175 2.31251 R7 2.54375 0.06134 0.00000 0.09408 0.09414 2.63789 R8 2.54531 0.06011 0.00000 0.09240 0.09245 2.63776 R9 2.53807 0.05156 0.00000 0.07808 0.07808 2.61616 R10 2.08258 -0.01277 0.00000 -0.03073 -0.03073 2.05185 R11 2.53454 0.05310 0.00000 0.07957 0.07952 2.61406 R12 2.08662 -0.01196 0.00000 -0.02895 -0.02895 2.05767 R13 2.53437 0.05631 0.00000 0.08430 0.08424 2.61862 R14 2.08615 -0.01164 0.00000 -0.02814 -0.02814 2.05801 R15 2.53748 0.04931 0.00000 0.07443 0.07442 2.61191 R16 2.08648 -0.01198 0.00000 -0.02899 -0.02899 2.05749 R17 2.08629 -0.01415 0.00000 -0.03422 -0.03422 2.05207 A1 1.93351 -0.00811 0.00000 -0.03258 -0.03249 1.90102 A2 1.93919 0.00254 0.00000 0.00968 0.00974 1.94892 A3 1.93919 0.00254 0.00000 0.00968 0.00974 1.94892 A4 1.86231 0.00393 0.00000 0.01969 0.01979 1.88210 A5 1.86231 0.00393 0.00000 0.01969 0.01979 1.88210 A6 1.92435 -0.00485 0.00000 -0.02594 -0.02593 1.89843 A7 2.11467 -0.00513 0.00000 -0.01576 -0.01576 2.09891 A8 2.03996 0.00450 0.00000 0.01381 0.01381 2.05376 A9 2.12856 0.00063 0.00000 0.00195 0.00195 2.13051 A10 2.12153 0.00500 0.00000 0.01503 0.01497 2.13651 A11 2.08082 0.00265 0.00000 0.00781 0.00775 2.08857 A12 2.08083 -0.00766 0.00000 -0.02284 -0.02273 2.05811 A13 2.09845 0.00442 0.00000 0.01544 0.01550 2.11395 A14 2.14305 -0.00759 0.00000 -0.03113 -0.03116 2.11189 A15 2.04168 0.00317 0.00000 0.01569 0.01566 2.05734 A16 2.10022 -0.00110 0.00000 -0.00449 -0.00454 2.09568 A17 2.09483 -0.00013 0.00000 -0.00071 -0.00069 2.09414 A18 2.08813 0.00123 0.00000 0.00520 0.00523 2.09336 A19 2.08824 0.00045 0.00000 -0.00003 -0.00014 2.08810 A20 2.09758 -0.00048 0.00000 -0.00107 -0.00102 2.09656 A21 2.09736 0.00003 0.00000 0.00111 0.00116 2.09853 A22 2.09783 0.00049 0.00000 0.00043 0.00037 2.09820 A23 2.08997 0.00053 0.00000 0.00314 0.00317 2.09314 A24 2.09539 -0.00102 0.00000 -0.00357 -0.00354 2.09185 A25 2.10079 0.00340 0.00000 0.01149 0.01154 2.11233 A26 2.13195 -0.01004 0.00000 -0.04203 -0.04205 2.08990 A27 2.05044 0.00664 0.00000 0.03054 0.03051 2.08095 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.07469 0.00131 0.00000 0.00979 0.00976 -1.06492 D4 2.06691 0.00131 0.00000 0.00979 0.00976 2.07667 D5 1.07469 -0.00131 0.00000 -0.00979 -0.00976 1.06492 D6 -2.06691 -0.00131 0.00000 -0.00979 -0.00976 -2.07667 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.107709 0.000450 NO RMS Force 0.020422 0.000300 NO Maximum Displacement 0.184770 0.001800 NO RMS Displacement 0.062843 0.001200 NO Predicted change in Energy=-3.051703D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.061384 0.000000 -0.056910 2 6 0 -0.086170 0.000000 1.469337 3 6 0 1.159294 0.000000 2.223297 4 6 0 2.409649 0.000000 1.602670 5 6 0 3.577489 0.000000 2.346136 6 6 0 3.519375 0.000000 3.728218 7 6 0 2.287252 0.000000 4.362307 8 6 0 1.122201 0.000000 3.618647 9 1 0 0.165363 0.000000 4.132124 10 1 0 2.236036 0.000000 5.449878 11 1 0 4.437547 0.000000 4.313871 12 1 0 4.543041 0.000000 1.842797 13 1 0 2.496816 0.000000 0.520381 14 8 0 -1.179013 0.000000 2.019974 15 1 0 -1.089553 0.000000 -0.428102 16 1 0 0.439443 0.892337 -0.454059 17 1 0 0.439443 -0.892337 -0.454059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526448 0.000000 3 C 2.586387 1.455898 0.000000 4 C 2.976610 2.499378 1.395910 0.000000 5 C 4.360736 3.767117 2.421312 1.384410 0.000000 6 C 5.210473 4.254703 2.799066 2.397800 1.383304 7 C 5.004554 3.741979 2.418191 2.762349 2.393670 8 C 3.861424 2.465704 1.395843 2.392004 2.765451 9 H 4.195166 2.674640 2.152096 3.381561 3.851279 10 H 5.966812 4.608399 3.401499 3.851123 3.381229 11 H 6.272488 5.343725 3.888116 3.385703 2.147483 12 H 4.980925 4.644251 3.405073 2.146864 1.088872 13 H 2.622528 2.751788 2.165384 1.085794 2.121611 14 O 2.358504 1.223726 2.347131 3.612843 4.767671 15 H 1.093122 2.146405 3.476670 4.045794 5.429335 16 H 1.097643 2.184487 2.912505 2.984646 4.299382 17 H 1.097643 2.184487 2.912505 2.984646 4.299382 6 7 8 9 10 6 C 0.000000 7 C 1.385711 0.000000 8 C 2.399677 1.382162 0.000000 9 H 3.378245 2.134337 1.085909 0.000000 10 H 2.147341 1.088777 2.143370 2.454417 0.000000 11 H 1.089050 2.150841 3.387456 4.276048 2.477330 12 H 2.145392 3.381792 3.854321 4.940150 4.281741 13 H 3.366875 3.847637 3.389516 4.298878 4.936390 14 O 4.999295 4.183481 2.802025 2.503702 4.840124 15 H 6.206224 5.860958 4.611728 4.729743 6.753532 16 H 5.270075 5.235268 4.224850 4.680219 6.235421 17 H 5.270075 5.235268 4.224850 4.680219 6.235421 11 12 13 14 15 11 H 0.000000 12 H 2.473325 0.000000 13 H 4.261104 2.436354 0.000000 14 O 6.066936 5.724797 3.969949 0.000000 15 H 7.282524 6.073146 3.709672 2.449710 0.000000 16 H 6.286037 4.786578 2.445114 3.088123 1.770527 17 H 6.286037 4.786578 2.445114 3.088123 1.770527 16 17 16 H 0.000000 17 H 1.784673 0.000000 Stoichiometry C8H8O Framework group CS[SG(C8H6O),X(H2)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.774945 2.105421 0.000000 2 6 0 0.319729 1.644562 0.000000 3 6 0 0.000000 0.224206 0.000000 4 6 0 0.985352 -0.764553 0.000000 5 6 0 0.650941 -2.107967 0.000000 6 6 0 -0.678140 -2.491470 0.000000 7 6 0 -1.670472 -1.524271 0.000000 8 6 0 -1.334991 -0.183441 0.000000 9 1 0 -2.125582 0.560979 0.000000 10 1 0 -2.718076 -1.820850 0.000000 11 1 0 -0.942130 -3.548039 0.000000 12 1 0 1.434685 -2.863868 0.000000 13 1 0 2.039357 -0.503743 0.000000 14 8 0 -0.549263 2.506164 0.000000 15 1 0 1.800653 3.198241 0.000000 16 1 0 2.310504 1.756521 0.892337 17 1 0 2.310504 1.756521 -0.892337 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7503701 1.2216348 0.9269009 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 225 symmetry adapted cartesian basis functions of A' symmetry. There are 84 symmetry adapted cartesian basis functions of A" symmetry. There are 207 symmetry adapted basis functions of A' symmetry. There are 84 symmetry adapted basis functions of A" symmetry. 291 basis functions, 442 primitive gaussians, 309 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 402.8528629022 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 291 RedAO= T EigKep= 3.12D-06 NBF= 207 84 NBsUse= 291 1.00D-06 EigRej= -1.00D+00 NBFU= 207 84 Initial guess from the checkpoint file: "/scratch/webmo-13362/401915/Gau-4388.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993418 0.000000 0.000000 -0.114541 Ang= -13.15 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') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (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= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -385.009916954 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0040 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 0.000023851 0.000000000 -0.003116587 2 6 -0.030271260 0.000000000 -0.016785149 3 6 0.016146273 0.000000000 0.008907033 4 6 0.002310621 0.000000000 -0.009247150 5 6 0.007841371 0.000000000 -0.004270116 6 6 0.008104540 0.000000000 0.004969223 7 6 -0.001561443 0.000000000 0.008266704 8 6 -0.006855822 0.000000000 0.007936357 9 1 0.000431488 0.000000000 -0.004012541 10 1 -0.000211639 0.000000000 -0.003462365 11 1 -0.002910314 0.000000000 -0.001790124 12 1 -0.003447403 0.000000000 0.001142786 13 1 -0.002501296 0.000000000 0.001875255 14 8 0.008112385 0.000000000 0.002979284 15 1 0.002202540 0.000000000 0.003725720 16 1 0.001293053 -0.003502015 0.001440834 17 1 0.001293053 0.003502015 0.001440834 ------------------------------------------------------------------- Cartesian Forces: Max 0.030271260 RMS 0.006534904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020184935 RMS 0.003469935 Search for a local minimum. Step number 2 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.91D-02 DEPred=-3.05D-02 R= 9.52D-01 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0190D-01 Trust test= 9.52D-01 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00461 0.01351 0.02573 0.02728 0.02803 Eigenvalues --- 0.02818 0.02822 0.02839 0.02853 0.02856 Eigenvalues --- 0.02861 0.02867 0.06894 0.07303 0.15847 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16028 0.21999 0.22003 0.23643 Eigenvalues --- 0.24619 0.25000 0.25024 0.30050 0.32148 Eigenvalues --- 0.32157 0.32168 0.33101 0.33227 0.33243 Eigenvalues --- 0.33271 0.33484 0.49824 0.50185 0.51412 Eigenvalues --- 0.55921 0.56487 0.56872 0.59555 1.00100 RFO step: Lambda=-1.82108760D-03 EMin= 4.60695152D-03 Quartic linear search produced a step of 0.20019. Iteration 1 RMS(Cart)= 0.01472660 RMS(Int)= 0.00024187 Iteration 2 RMS(Cart)= 0.00026779 RMS(Int)= 0.00003705 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00003705 ClnCor: largest displacement from symmetrization is 1.56D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88457 -0.00342 0.00128 -0.01463 -0.01335 2.87122 R2 2.06570 -0.00334 -0.00803 -0.00564 -0.01366 2.05204 R3 2.07424 -0.00278 -0.00623 -0.00508 -0.01131 2.06293 R4 2.07424 -0.00278 -0.00623 -0.00508 -0.01131 2.06293 R5 2.75125 0.02018 0.03501 0.01565 0.05066 2.80191 R6 2.31251 -0.00590 0.00435 -0.01105 -0.00669 2.30581 R7 2.63789 0.00419 0.01884 -0.00776 0.01110 2.64898 R8 2.63776 0.00465 0.01851 -0.00651 0.01201 2.64977 R9 2.61616 0.00501 0.01563 -0.00304 0.01259 2.62875 R10 2.05185 -0.00207 -0.00615 -0.00219 -0.00835 2.04351 R11 2.61406 0.00734 0.01592 0.00178 0.01768 2.63175 R12 2.05767 -0.00358 -0.00580 -0.00799 -0.01379 2.04388 R13 2.61862 0.00750 0.01686 0.00122 0.01807 2.63669 R14 2.05801 -0.00342 -0.00563 -0.00751 -0.01315 2.04486 R15 2.61191 0.00419 0.01490 -0.00424 0.01066 2.62257 R16 2.05749 -0.00345 -0.00580 -0.00750 -0.01330 2.04419 R17 2.05207 -0.00228 -0.00685 -0.00241 -0.00926 2.04281 A1 1.90102 -0.00296 -0.00650 -0.00961 -0.01609 1.88493 A2 1.94892 -0.00035 0.00195 -0.00786 -0.00601 1.94292 A3 1.94892 -0.00035 0.00195 -0.00786 -0.00601 1.94292 A4 1.88210 0.00263 0.00396 0.02367 0.02766 1.90976 A5 1.88210 0.00263 0.00396 0.02367 0.02766 1.90976 A6 1.89843 -0.00138 -0.00519 -0.01960 -0.02501 1.87342 A7 2.09891 -0.00378 -0.00315 -0.01546 -0.01861 2.08030 A8 2.05376 0.00919 0.00276 0.04154 0.04431 2.09807 A9 2.13051 -0.00541 0.00039 -0.02609 -0.02570 2.10481 A10 2.13651 -0.00063 0.00300 -0.00496 -0.00198 2.13453 A11 2.08857 -0.00274 0.00155 -0.01382 -0.01228 2.07629 A12 2.05811 0.00337 -0.00455 0.01878 0.01426 2.07237 A13 2.11395 -0.00156 0.00310 -0.01115 -0.00803 2.10592 A14 2.11189 -0.00162 -0.00624 -0.00872 -0.01496 2.09693 A15 2.05734 0.00319 0.00313 0.01986 0.02299 2.08033 A16 2.09568 -0.00050 -0.00091 -0.00077 -0.00169 2.09399 A17 2.09414 -0.00035 -0.00014 -0.00362 -0.00375 2.09039 A18 2.09336 0.00085 0.00105 0.00439 0.00544 2.09880 A19 2.08810 0.00053 -0.00003 0.00467 0.00462 2.09272 A20 2.09656 -0.00021 -0.00020 -0.00178 -0.00197 2.09459 A21 2.09853 -0.00032 0.00023 -0.00290 -0.00265 2.09587 A22 2.09820 -0.00055 0.00007 -0.00216 -0.00210 2.09609 A23 2.09314 0.00066 0.00063 0.00340 0.00404 2.09718 A24 2.09185 -0.00011 -0.00071 -0.00124 -0.00194 2.08991 A25 2.11233 -0.00129 0.00231 -0.00938 -0.00706 2.10527 A26 2.08990 -0.00277 -0.00842 -0.01514 -0.02356 2.06634 A27 2.08095 0.00406 0.00611 0.02452 0.03063 2.11158 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.06492 0.00114 0.00195 0.01831 0.02017 -1.04475 D4 2.07667 0.00114 0.00195 0.01831 0.02017 2.09684 D5 1.06492 -0.00114 -0.00195 -0.01831 -0.02017 1.04475 D6 -2.07667 -0.00114 -0.00195 -0.01831 -0.02017 -2.09684 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.020185 0.000450 NO RMS Force 0.003470 0.000300 NO Maximum Displacement 0.050348 0.001800 NO RMS Displacement 0.014710 0.001200 NO Predicted change in Energy=-1.409616D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.063254 0.000000 -0.057632 2 6 0 -0.108486 0.000000 1.461078 3 6 0 1.163792 0.000000 2.222473 4 6 0 2.414978 0.000000 1.590394 5 6 0 3.587709 0.000000 2.338583 6 6 0 3.525497 0.000000 3.729853 7 6 0 2.286120 0.000000 4.370741 8 6 0 1.116425 0.000000 3.623871 9 1 0 0.148627 0.000000 4.105481 10 1 0 2.232979 0.000000 5.451172 11 1 0 4.437398 0.000000 4.312400 12 1 0 4.545401 0.000000 1.835956 13 1 0 2.478042 0.000000 0.510857 14 8 0 -1.180756 0.000000 2.043388 15 1 0 -1.085559 0.000000 -0.423762 16 1 0 0.458957 0.879454 -0.439173 17 1 0 0.458957 -0.879454 -0.439173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519383 0.000000 3 C 2.589309 1.482705 0.000000 4 C 2.976176 2.526775 1.401781 0.000000 5 C 4.367078 3.798930 2.426697 1.391073 0.000000 6 C 5.217679 4.284060 2.801757 2.410505 1.392660 7 C 5.012987 3.768325 2.423773 2.783331 2.413255 8 C 3.865890 2.485575 1.402199 2.412731 2.785536 9 H 4.168501 2.656873 2.139223 3.385558 3.866421 10 H 5.968217 4.626372 3.401126 3.865065 3.394629 11 H 6.273200 5.366106 3.883850 3.391091 2.148936 12 H 4.982507 4.668961 3.403627 2.144529 1.081577 13 H 2.604105 2.755548 2.157981 1.081377 2.138210 14 O 2.379726 1.220184 2.351377 3.624156 4.777593 15 H 1.085891 2.123038 3.473059 4.038636 5.428626 16 H 1.091658 2.169420 2.890431 2.952727 4.275330 17 H 1.091658 2.169420 2.890431 2.952727 4.275330 6 7 8 9 10 6 C 0.000000 7 C 1.395275 0.000000 8 C 2.411402 1.387804 0.000000 9 H 3.397697 2.153889 1.081009 0.000000 10 H 2.152566 1.081738 2.141430 2.481010 0.000000 11 H 1.082093 2.152069 3.391597 4.293759 2.481182 12 H 2.151058 3.395509 3.867107 4.947965 4.291512 13 H 3.385128 3.864652 3.397773 4.283397 4.946390 14 O 4.999298 4.175620 2.788363 2.453464 4.823545 15 H 6.205993 5.861354 4.607827 4.694385 6.747411 16 H 5.249560 5.219888 4.208804 4.639355 6.214238 17 H 5.249560 5.219888 4.208804 4.639355 6.214238 11 12 13 14 15 11 H 0.000000 12 H 2.478797 0.000000 13 H 4.276775 2.455578 0.000000 14 O 6.059048 5.729913 3.966794 0.000000 15 H 7.275595 6.067457 3.684123 2.468986 0.000000 16 H 6.259302 4.759062 2.398478 3.102452 1.777416 17 H 6.259302 4.759062 2.398478 3.102452 1.777416 16 17 16 H 0.000000 17 H 1.758908 0.000000 Stoichiometry C8H8O Framework group CS[SG(C8H6O),X(H2)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.740358 2.137351 0.000000 2 6 0 0.293508 1.673510 0.000000 3 6 0 0.000000 0.220146 0.000000 4 6 0 1.013159 -0.748616 0.000000 5 6 0 0.698904 -2.103727 0.000000 6 6 0 -0.633466 -2.509060 0.000000 7 6 0 -1.650991 -1.554369 0.000000 8 6 0 -1.336967 -0.202559 0.000000 9 1 0 -2.113761 0.549219 0.000000 10 1 0 -2.687292 -1.864590 0.000000 11 1 0 -0.878548 -3.563033 0.000000 12 1 0 1.492142 -2.838970 0.000000 13 1 0 2.051926 -0.448049 0.000000 14 8 0 -0.613064 2.490197 0.000000 15 1 0 1.744593 3.223233 0.000000 16 1 0 2.274212 1.772277 0.879454 17 1 0 2.274212 1.772277 -0.879454 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6993670 1.2200780 0.9227079 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 225 symmetry adapted cartesian basis functions of A' symmetry. There are 84 symmetry adapted cartesian basis functions of A" symmetry. There are 207 symmetry adapted basis functions of A' symmetry. There are 84 symmetry adapted basis functions of A" symmetry. 291 basis functions, 442 primitive gaussians, 309 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.7894943348 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 291 RedAO= T EigKep= 3.37D-06 NBF= 207 84 NBsUse= 291 1.00D-06 EigRej= -1.00D+00 NBFU= 207 84 Initial guess from the checkpoint file: "/scratch/webmo-13362/401915/Gau-4388.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.000000 0.000000 -0.009410 Ang= -1.08 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') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (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= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -385.011574571 A.U. after 11 cycles NFock= 11 Conv=0.87D-08 -V/T= 2.0042 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 -0.001218801 0.000000000 0.002053586 2 6 -0.009266003 0.000000000 -0.001689322 3 6 0.009479821 0.000000000 0.004377064 4 6 -0.001291643 0.000000000 0.002011688 5 6 -0.002156236 0.000000000 0.001572809 6 6 -0.002090314 0.000000000 -0.001632730 7 6 -0.000128783 0.000000000 -0.002736241 8 6 0.001510943 0.000000000 -0.001299826 9 1 -0.000890079 0.000000000 0.000186641 10 1 0.000283667 0.000000000 0.001160339 11 1 0.000876691 0.000000000 0.000570551 12 1 0.001174509 0.000000000 -0.000294617 13 1 0.000241770 0.000000000 -0.000578951 14 8 0.003727810 0.000000000 -0.002956510 15 1 -0.000993684 0.000000000 -0.001153468 16 1 0.000370165 0.000895057 0.000204493 17 1 0.000370165 -0.000895057 0.000204493 ------------------------------------------------------------------- Cartesian Forces: Max 0.009479821 RMS 0.002287708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007735624 RMS 0.001227187 Search for a local minimum. Step number 3 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.66D-03 DEPred=-1.41D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.23D-01 DXNew= 8.4853D-01 3.6756D-01 Trust test= 1.18D+00 RLast= 1.23D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00461 0.01310 0.02573 0.02729 0.02803 Eigenvalues --- 0.02819 0.02823 0.02839 0.02853 0.02856 Eigenvalues --- 0.02861 0.02867 0.06859 0.07361 0.15202 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16018 0.16382 0.21990 0.22003 0.23451 Eigenvalues --- 0.24357 0.25014 0.25908 0.29598 0.32149 Eigenvalues --- 0.32168 0.32374 0.33226 0.33242 0.33258 Eigenvalues --- 0.33453 0.33755 0.41258 0.50296 0.50886 Eigenvalues --- 0.55927 0.56548 0.56872 0.63050 1.00657 RFO step: Lambda=-2.58660033D-04 EMin= 4.60695152D-03 Quartic linear search produced a step of 0.04565. Iteration 1 RMS(Cart)= 0.00564962 RMS(Int)= 0.00001355 Iteration 2 RMS(Cart)= 0.00001930 RMS(Int)= 0.00000933 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000933 ClnCor: largest displacement from symmetrization is 2.61D-10 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87122 -0.00137 -0.00061 -0.00500 -0.00561 2.86561 R2 2.05204 0.00133 -0.00062 0.00362 0.00300 2.05503 R3 2.06293 0.00082 -0.00052 0.00212 0.00161 2.06454 R4 2.06293 0.00082 -0.00052 0.00212 0.00161 2.06454 R5 2.80191 0.00774 0.00231 0.01798 0.02030 2.82220 R6 2.30581 -0.00468 -0.00031 -0.00494 -0.00524 2.30057 R7 2.64898 -0.00207 0.00051 -0.00287 -0.00236 2.64662 R8 2.64977 -0.00188 0.00055 -0.00254 -0.00199 2.64778 R9 2.62875 -0.00102 0.00057 -0.00097 -0.00039 2.62836 R10 2.04351 0.00059 -0.00038 0.00139 0.00100 2.04451 R11 2.63175 -0.00186 0.00081 -0.00235 -0.00154 2.63021 R12 2.04388 0.00118 -0.00063 0.00311 0.00248 2.04636 R13 2.63669 -0.00156 0.00083 -0.00177 -0.00094 2.63575 R14 2.04486 0.00105 -0.00060 0.00272 0.00212 2.04697 R15 2.62257 -0.00143 0.00049 -0.00181 -0.00133 2.62124 R16 2.04419 0.00114 -0.00061 0.00301 0.00240 2.04659 R17 2.04281 0.00088 -0.00042 0.00223 0.00181 2.04462 A1 1.88493 0.00137 -0.00073 0.00920 0.00848 1.89341 A2 1.94292 -0.00085 -0.00027 -0.00609 -0.00638 1.93653 A3 1.94292 -0.00085 -0.00027 -0.00609 -0.00638 1.93653 A4 1.90976 -0.00015 0.00126 0.00092 0.00220 1.91196 A5 1.90976 -0.00015 0.00126 0.00092 0.00220 1.91196 A6 1.87342 0.00061 -0.00114 0.00116 -0.00003 1.87338 A7 2.08030 0.00051 -0.00085 0.00151 0.00066 2.08097 A8 2.09807 -0.00119 0.00202 -0.00373 -0.00171 2.09636 A9 2.10481 0.00068 -0.00117 0.00222 0.00105 2.10586 A10 2.13453 0.00077 -0.00009 0.00330 0.00321 2.13774 A11 2.07629 -0.00120 -0.00056 -0.00521 -0.00577 2.07052 A12 2.07237 0.00042 0.00065 0.00191 0.00256 2.07493 A13 2.10592 -0.00027 -0.00037 -0.00127 -0.00163 2.10429 A14 2.09693 0.00034 -0.00068 0.00127 0.00059 2.09752 A15 2.08033 -0.00008 0.00105 0.00000 0.00105 2.08138 A16 2.09399 -0.00002 -0.00008 -0.00004 -0.00012 2.09388 A17 2.09039 0.00029 -0.00017 0.00173 0.00156 2.09195 A18 2.09880 -0.00028 0.00025 -0.00169 -0.00144 2.09736 A19 2.09272 0.00007 0.00021 0.00053 0.00074 2.09346 A20 2.09459 -0.00003 -0.00009 -0.00025 -0.00034 2.09425 A21 2.09587 -0.00004 -0.00012 -0.00028 -0.00040 2.09548 A22 2.09609 -0.00004 -0.00010 -0.00020 -0.00030 2.09580 A23 2.09718 -0.00034 0.00018 -0.00209 -0.00191 2.09527 A24 2.08991 0.00037 -0.00009 0.00229 0.00220 2.09211 A25 2.10527 -0.00017 -0.00032 -0.00093 -0.00126 2.10401 A26 2.06634 -0.00014 -0.00108 -0.00209 -0.00317 2.06317 A27 2.11158 0.00032 0.00140 0.00302 0.00442 2.11600 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.04475 0.00018 0.00092 0.00336 0.00425 -1.04050 D4 2.09684 0.00018 0.00092 0.00336 0.00425 2.10109 D5 1.04475 -0.00018 -0.00092 -0.00336 -0.00425 1.04050 D6 -2.09684 -0.00018 -0.00092 -0.00336 -0.00425 -2.10109 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.007736 0.000450 NO RMS Force 0.001227 0.000300 NO Maximum Displacement 0.018191 0.001800 NO RMS Displacement 0.005650 0.001200 NO Predicted change in Energy=-1.320884D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.072880 0.000000 -0.057901 2 6 0 -0.112971 0.000000 1.457983 3 6 0 1.170565 0.000000 2.221469 4 6 0 2.420975 0.000000 1.590628 5 6 0 3.591904 0.000000 2.341252 6 6 0 3.526545 0.000000 3.731563 7 6 0 2.286622 0.000000 4.370304 8 6 0 1.118896 0.000000 3.621660 9 1 0 0.147239 0.000000 4.097619 10 1 0 2.233807 0.000000 5.452025 11 1 0 4.438254 0.000000 4.316486 12 1 0 4.552629 0.000000 1.841596 13 1 0 2.485285 0.000000 0.510632 14 8 0 -1.181860 0.000000 2.040705 15 1 0 -1.094780 0.000000 -0.429826 16 1 0 0.453299 0.880128 -0.434843 17 1 0 0.453299 -0.880128 -0.434843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516414 0.000000 3 C 2.596475 1.493444 0.000000 4 C 2.989475 2.537416 1.400531 0.000000 5 C 4.380248 3.808709 2.424300 1.390866 0.000000 6 C 5.226461 4.291299 2.798397 2.409541 1.391846 7 C 5.017594 3.773547 2.421378 2.782921 2.412636 8 C 3.867751 2.489778 1.401143 2.412572 2.784818 9 H 4.161345 2.652430 2.137085 3.384506 3.866593 10 H 5.973281 4.632465 3.401025 3.865930 3.394309 11 H 6.283757 5.374448 3.881609 3.391123 2.148921 12 H 5.000343 4.681344 3.403331 2.146377 1.082889 13 H 2.620579 2.765575 2.157650 1.081909 2.139106 14 O 2.373601 1.217410 2.359359 3.630839 4.783215 15 H 1.087478 2.127856 3.487285 4.054969 5.444619 16 H 1.092509 2.162886 2.888787 2.957855 4.281608 17 H 1.092509 2.162886 2.888787 2.957855 4.281608 6 7 8 9 10 6 C 0.000000 7 C 1.394777 0.000000 8 C 2.410157 1.387102 0.000000 9 H 3.399075 2.156691 1.081968 0.000000 10 H 2.152014 1.083009 2.143190 2.487606 0.000000 11 H 1.083212 2.152305 3.391301 4.296593 2.479724 12 H 2.150540 3.395461 3.867706 4.949455 4.290936 13 H 3.385058 3.864782 3.397869 4.281697 4.947788 14 O 5.002807 4.178204 2.791575 2.448958 4.827409 15 H 6.218827 5.871552 4.616806 4.694717 6.758377 16 H 5.251514 5.217771 4.203910 4.627257 6.212893 17 H 5.251514 5.217771 4.203910 4.627257 6.212893 11 12 13 14 15 11 H 0.000000 12 H 2.477532 0.000000 13 H 4.277688 2.458735 0.000000 14 O 6.063403 5.737944 3.973546 0.000000 15 H 7.289852 6.087084 3.701530 2.472065 0.000000 16 H 6.263355 4.770881 2.407803 3.094626 1.780786 17 H 6.263355 4.770881 2.407803 3.094626 1.780786 16 17 16 H 0.000000 17 H 1.760256 0.000000 Stoichiometry C8H8O Framework group CS[SG(C8H6O),X(H2)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.710513 2.167759 0.000000 2 6 0 0.273849 1.682466 0.000000 3 6 0 0.000000 0.214344 0.000000 4 6 0 1.023463 -0.741696 0.000000 5 6 0 0.722841 -2.099685 0.000000 6 6 0 -0.604674 -2.517944 0.000000 7 6 0 -1.631934 -1.574473 0.000000 8 6 0 -1.332066 -0.220172 0.000000 9 1 0 -2.113994 0.527653 0.000000 10 1 0 -2.665474 -1.898053 0.000000 11 1 0 -0.839188 -3.575465 0.000000 12 1 0 1.523240 -2.829076 0.000000 13 1 0 2.059349 -0.429499 0.000000 14 8 0 -0.641830 2.484725 0.000000 15 1 0 1.707091 3.255231 0.000000 16 1 0 2.245829 1.803909 0.880128 17 1 0 2.245829 1.803909 -0.880128 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7069639 1.2158374 0.9207578 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 225 symmetry adapted cartesian basis functions of A' symmetry. There are 84 symmetry adapted cartesian basis functions of A" symmetry. There are 207 symmetry adapted basis functions of A' symmetry. There are 84 symmetry adapted basis functions of A" symmetry. 291 basis functions, 442 primitive gaussians, 309 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.6062070777 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 291 RedAO= T EigKep= 3.39D-06 NBF= 207 84 NBsUse= 291 1.00D-06 EigRej= -1.00D+00 NBFU= 207 84 Initial guess from the checkpoint file: "/scratch/webmo-13362/401915/Gau-4388.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000000 0.000000 -0.006121 Ang= -0.70 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') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -385.011738252 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0042 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 0.000263561 0.000000000 0.000709639 2 6 -0.003961694 0.000000000 -0.000565218 3 6 0.004180215 0.000000000 0.001821960 4 6 -0.001313309 0.000000000 0.001073330 5 6 -0.000983435 0.000000000 0.000847518 6 6 -0.001070109 0.000000000 -0.000789174 7 6 0.000084947 0.000000000 -0.001129402 8 6 0.000481407 0.000000000 -0.001288534 9 1 -0.000171255 0.000000000 0.000282354 10 1 0.000116123 0.000000000 0.000318581 11 1 0.000242186 0.000000000 0.000173563 12 1 0.000315510 0.000000000 -0.000053507 13 1 0.000255061 0.000000000 -0.000313158 14 8 0.001497663 0.000000000 -0.000411896 15 1 0.000016553 0.000000000 -0.000330944 16 1 0.000023288 0.000395520 -0.000172556 17 1 0.000023288 -0.000395520 -0.000172556 ------------------------------------------------------------------- Cartesian Forces: Max 0.004180215 RMS 0.000993712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002326869 RMS 0.000480479 Search for a local minimum. Step number 4 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.64D-04 DEPred=-1.32D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 2.93D-02 DXNew= 8.4853D-01 8.7952D-02 Trust test= 1.24D+00 RLast= 2.93D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00461 0.01311 0.02573 0.02730 0.02803 Eigenvalues --- 0.02819 0.02823 0.02839 0.02853 0.02856 Eigenvalues --- 0.02861 0.02867 0.07068 0.07325 0.15254 Eigenvalues --- 0.15996 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16036 0.16193 0.20599 0.22002 0.22033 Eigenvalues --- 0.24023 0.25136 0.25973 0.30337 0.32141 Eigenvalues --- 0.32168 0.32416 0.33226 0.33242 0.33251 Eigenvalues --- 0.33431 0.33684 0.36893 0.50302 0.51132 Eigenvalues --- 0.55934 0.56576 0.56874 0.58584 0.97749 RFO step: Lambda=-3.02553008D-05 EMin= 4.60695152D-03 Quartic linear search produced a step of 0.51922. Iteration 1 RMS(Cart)= 0.00257080 RMS(Int)= 0.00000890 Iteration 2 RMS(Cart)= 0.00001009 RMS(Int)= 0.00000513 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000513 ClnCor: largest displacement from symmetrization is 1.59D-10 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86561 -0.00004 -0.00291 0.00118 -0.00173 2.86388 R2 2.05503 0.00010 0.00156 -0.00117 0.00039 2.05542 R3 2.06454 0.00039 0.00083 0.00074 0.00157 2.06612 R4 2.06454 0.00039 0.00083 0.00074 0.00157 2.06612 R5 2.82220 0.00233 0.01054 0.00260 0.01314 2.83534 R6 2.30057 -0.00151 -0.00272 -0.00042 -0.00315 2.29743 R7 2.64662 -0.00164 -0.00123 -0.00264 -0.00387 2.64275 R8 2.64778 -0.00132 -0.00104 -0.00190 -0.00294 2.64484 R9 2.62836 -0.00064 -0.00020 -0.00065 -0.00085 2.62751 R10 2.04451 0.00033 0.00052 0.00068 0.00120 2.04571 R11 2.63021 -0.00111 -0.00080 -0.00131 -0.00211 2.62810 R12 2.04636 0.00031 0.00129 0.00001 0.00130 2.04766 R13 2.63575 -0.00105 -0.00049 -0.00130 -0.00179 2.63396 R14 2.04697 0.00030 0.00110 0.00010 0.00120 2.04818 R15 2.62124 -0.00079 -0.00069 -0.00079 -0.00147 2.61977 R16 2.04659 0.00031 0.00125 0.00006 0.00131 2.04790 R17 2.04462 0.00028 0.00094 0.00014 0.00108 2.04570 A1 1.89341 0.00039 0.00440 0.00134 0.00575 1.89915 A2 1.93653 0.00000 -0.00332 0.00111 -0.00221 1.93432 A3 1.93653 0.00000 -0.00332 0.00111 -0.00221 1.93432 A4 1.91196 -0.00024 0.00114 -0.00143 -0.00029 1.91167 A5 1.91196 -0.00024 0.00114 -0.00143 -0.00029 1.91167 A6 1.87338 0.00008 -0.00002 -0.00080 -0.00084 1.87254 A7 2.08097 -0.00053 0.00034 -0.00402 -0.00368 2.07729 A8 2.09636 0.00068 -0.00089 0.00588 0.00500 2.10136 A9 2.10586 -0.00015 0.00054 -0.00186 -0.00132 2.10454 A10 2.13774 0.00006 0.00167 -0.00036 0.00131 2.13904 A11 2.07052 -0.00045 -0.00299 -0.00130 -0.00429 2.06623 A12 2.07493 0.00039 0.00133 0.00165 0.00298 2.07791 A13 2.10429 -0.00022 -0.00085 -0.00122 -0.00207 2.10222 A14 2.09752 0.00035 0.00030 0.00210 0.00241 2.09993 A15 2.08138 -0.00013 0.00054 -0.00088 -0.00033 2.08104 A16 2.09388 0.00004 -0.00006 0.00036 0.00030 2.09418 A17 2.09195 0.00007 0.00081 0.00023 0.00104 2.09299 A18 2.09736 -0.00011 -0.00075 -0.00059 -0.00134 2.09601 A19 2.09346 0.00000 0.00039 0.00018 0.00057 2.09403 A20 2.09425 0.00001 -0.00018 -0.00003 -0.00021 2.09404 A21 2.09548 -0.00001 -0.00021 -0.00015 -0.00036 2.09512 A22 2.09580 -0.00009 -0.00015 -0.00041 -0.00057 2.09523 A23 2.09527 -0.00010 -0.00099 -0.00057 -0.00156 2.09371 A24 2.09211 0.00019 0.00114 0.00099 0.00213 2.09424 A25 2.10401 -0.00011 -0.00065 -0.00056 -0.00121 2.10281 A26 2.06317 0.00024 -0.00164 0.00166 0.00002 2.06319 A27 2.11600 -0.00013 0.00230 -0.00111 0.00119 2.11719 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.04050 -0.00005 0.00221 -0.00023 0.00197 -1.03854 D4 2.10109 -0.00005 0.00221 -0.00023 0.00197 2.10306 D5 1.04050 0.00005 -0.00221 0.00023 -0.00197 1.03854 D6 -2.10109 0.00005 -0.00221 0.00023 -0.00197 -2.10306 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002327 0.000450 NO RMS Force 0.000480 0.000300 NO Maximum Displacement 0.011816 0.001800 NO RMS Displacement 0.002573 0.001200 NO Predicted change in Energy=-2.661584D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075600 0.000000 -0.057015 2 6 0 -0.117453 0.000000 1.457905 3 6 0 1.173972 0.000000 2.221724 4 6 0 2.421803 0.000000 1.590319 5 6 0 3.591691 0.000000 2.341732 6 6 0 3.525574 0.000000 3.730890 7 6 0 2.286482 0.000000 4.369175 8 6 0 1.119851 0.000000 3.620267 9 1 0 0.146837 0.000000 4.094751 10 1 0 2.235306 0.000000 5.451668 11 1 0 4.437597 0.000000 4.316502 12 1 0 4.553986 0.000000 1.843611 13 1 0 2.487465 0.000000 0.509767 14 8 0 -1.182651 0.000000 2.043900 15 1 0 -1.095092 0.000000 -0.436079 16 1 0 0.453529 0.880526 -0.431304 17 1 0 0.453529 -0.880526 -0.431304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515499 0.000000 3 C 2.598862 1.500398 0.000000 4 C 2.991778 2.542706 1.398484 0.000000 5 C 4.382125 3.812991 2.420696 1.390417 0.000000 6 C 5.226537 4.293961 2.794212 2.408393 1.390730 7 C 5.017030 3.775499 2.418517 2.782149 2.411243 8 C 3.866718 2.491331 1.399590 2.411591 2.782920 9 H 4.157721 2.650058 2.136174 3.383439 3.865242 10 H 5.973766 4.635258 3.399849 3.865851 3.392857 11 H 6.284633 5.377737 3.878060 3.390502 2.148319 12 H 5.004543 4.687335 3.401098 2.147175 1.083576 13 H 2.624985 2.772104 2.157790 1.082545 2.139021 14 O 2.374744 1.215746 2.363322 3.632882 4.783623 15 H 1.087682 2.131421 3.494648 4.058921 5.448135 16 H 1.093342 2.161125 2.886680 2.955738 4.279383 17 H 1.093342 2.161125 2.886680 2.955738 4.279383 6 7 8 9 10 6 C 0.000000 7 C 1.393829 0.000000 8 C 2.408265 1.386322 0.000000 9 H 3.398274 2.157171 1.082540 0.000000 10 H 2.150784 1.083702 2.144357 2.490567 0.000000 11 H 1.083848 2.151760 3.390012 4.296487 2.477638 12 H 2.149291 3.394120 3.866496 4.948798 4.288864 13 H 3.384273 3.864637 3.397878 4.281431 4.948330 14 O 5.001332 4.176336 2.790421 2.444080 4.826521 15 H 6.222072 5.875840 4.621679 4.697958 6.764400 16 H 5.247537 5.213410 4.199350 4.621100 6.209623 17 H 5.247537 5.213410 4.199350 4.621100 6.209623 11 12 13 14 15 11 H 0.000000 12 H 2.475629 0.000000 13 H 4.277178 2.459604 0.000000 14 O 6.062335 5.740133 3.977853 0.000000 15 H 7.293674 6.091722 3.705312 2.481524 0.000000 16 H 6.260175 4.771196 2.407869 3.095004 1.781454 17 H 6.260175 4.771196 2.407869 3.095004 1.781454 16 17 16 H 0.000000 17 H 1.761052 0.000000 Stoichiometry C8H8O Framework group CS[SG(C8H6O),X(H2)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.696250 2.179767 0.000000 2 6 0 0.262752 1.688016 0.000000 3 6 0 0.000000 0.210804 0.000000 4 6 0 1.028695 -0.736584 0.000000 5 6 0 0.734964 -2.095621 0.000000 6 6 0 -0.589252 -2.520570 0.000000 7 6 0 -1.621327 -1.583778 0.000000 8 6 0 -1.328802 -0.228669 0.000000 9 1 0 -2.114212 0.516330 0.000000 10 1 0 -2.653094 -1.915240 0.000000 11 1 0 -0.818074 -3.579988 0.000000 12 1 0 1.538755 -2.822297 0.000000 13 1 0 2.063720 -0.419369 0.000000 14 8 0 -0.659404 2.480270 0.000000 15 1 0 1.693958 3.267447 0.000000 16 1 0 2.232247 1.815381 0.880526 17 1 0 2.232247 1.815381 -0.880526 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7077078 1.2155892 0.9206661 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 225 symmetry adapted cartesian basis functions of A' symmetry. There are 84 symmetry adapted cartesian basis functions of A" symmetry. There are 207 symmetry adapted basis functions of A' symmetry. There are 84 symmetry adapted basis functions of A" symmetry. 291 basis functions, 442 primitive gaussians, 309 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.6282934695 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 291 RedAO= T EigKep= 3.39D-06 NBF= 207 84 NBsUse= 291 1.00D-06 EigRej= -1.00D+00 NBFU= 207 84 Initial guess from the checkpoint file: "/scratch/webmo-13362/401915/Gau-4388.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 0.000000 -0.003129 Ang= -0.36 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') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -385.011764745 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0042 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 0.000783857 0.000000000 0.000008373 2 6 0.000092138 0.000000000 0.000347988 3 6 -0.000190457 0.000000000 -0.000164329 4 6 -0.000438539 0.000000000 0.000039058 5 6 0.000174365 0.000000000 0.000096046 6 6 0.000018108 0.000000000 -0.000003673 7 6 0.000133333 0.000000000 0.000194985 8 6 -0.000173257 0.000000000 -0.000477261 9 1 0.000189040 0.000000000 0.000151807 10 1 -0.000063897 0.000000000 -0.000131321 11 1 -0.000091235 0.000000000 -0.000057632 12 1 -0.000129117 0.000000000 0.000020798 13 1 0.000108417 0.000000000 0.000105342 14 8 0.000065959 0.000000000 0.000007812 15 1 0.000034814 0.000000000 0.000014250 16 1 -0.000256765 -0.000029860 -0.000076121 17 1 -0.000256765 0.000029860 -0.000076121 ------------------------------------------------------------------- Cartesian Forces: Max 0.000783857 RMS 0.000179189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000505688 RMS 0.000110965 Search for a local minimum. Step number 5 out of a maximum of 88 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 5 DE= -2.65D-05 DEPred=-2.66D-05 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.96D-02 DXNew= 8.4853D-01 5.8826D-02 Trust test= 9.95D-01 RLast= 1.96D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00461 0.01308 0.02573 0.02730 0.02803 Eigenvalues --- 0.02819 0.02823 0.02839 0.02853 0.02856 Eigenvalues --- 0.02861 0.02867 0.07089 0.07292 0.15037 Eigenvalues --- 0.15691 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16014 0.16169 0.20216 0.21996 0.22026 Eigenvalues --- 0.24035 0.25156 0.26157 0.30222 0.32168 Eigenvalues --- 0.32229 0.32546 0.33227 0.33242 0.33246 Eigenvalues --- 0.33472 0.33743 0.37084 0.50298 0.51385 Eigenvalues --- 0.53533 0.55959 0.56877 0.57031 0.97600 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.09541187D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.88432 0.11568 Iteration 1 RMS(Cart)= 0.00087400 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000067 ClnCor: largest displacement from symmetrization is 4.53D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86388 0.00012 0.00020 0.00034 0.00054 2.86442 R2 2.05542 -0.00003 -0.00004 0.00006 0.00002 2.05544 R3 2.06612 -0.00013 -0.00018 -0.00013 -0.00032 2.06580 R4 2.06612 -0.00013 -0.00018 -0.00013 -0.00032 2.06580 R5 2.83534 -0.00051 -0.00152 -0.00057 -0.00209 2.83325 R6 2.29743 -0.00005 0.00036 -0.00022 0.00015 2.29757 R7 2.64275 -0.00029 0.00045 -0.00085 -0.00040 2.64235 R8 2.64484 -0.00020 0.00034 -0.00067 -0.00033 2.64451 R9 2.62751 0.00005 0.00010 -0.00015 -0.00005 2.62746 R10 2.04571 -0.00010 -0.00014 -0.00009 -0.00023 2.04549 R11 2.62810 -0.00013 0.00024 -0.00051 -0.00026 2.62783 R12 2.04766 -0.00012 -0.00015 -0.00012 -0.00027 2.04740 R13 2.63396 -0.00011 0.00021 -0.00046 -0.00025 2.63371 R14 2.04818 -0.00011 -0.00014 -0.00009 -0.00023 2.04795 R15 2.61977 0.00006 0.00017 -0.00015 0.00002 2.61979 R16 2.04790 -0.00013 -0.00015 -0.00014 -0.00029 2.04761 R17 2.04570 -0.00011 -0.00013 -0.00011 -0.00024 2.04547 A1 1.89915 -0.00015 -0.00066 -0.00109 -0.00176 1.89740 A2 1.93432 0.00019 0.00026 0.00133 0.00159 1.93591 A3 1.93432 0.00019 0.00026 0.00133 0.00159 1.93591 A4 1.91167 -0.00013 0.00003 -0.00159 -0.00156 1.91011 A5 1.91167 -0.00013 0.00003 -0.00159 -0.00156 1.91011 A6 1.87254 0.00003 0.00010 0.00157 0.00166 1.87420 A7 2.07729 -0.00014 0.00043 -0.00055 -0.00013 2.07716 A8 2.10136 0.00012 -0.00058 0.00039 -0.00019 2.10117 A9 2.10454 0.00002 0.00015 0.00016 0.00032 2.10486 A10 2.13904 -0.00007 -0.00015 -0.00014 -0.00029 2.13875 A11 2.06623 0.00012 0.00050 0.00028 0.00077 2.06700 A12 2.07791 -0.00005 -0.00035 -0.00014 -0.00048 2.07743 A13 2.10222 0.00006 0.00024 0.00012 0.00036 2.10258 A14 2.09993 0.00008 -0.00028 0.00078 0.00050 2.10043 A15 2.08104 -0.00015 0.00004 -0.00090 -0.00086 2.08018 A16 2.09418 0.00001 -0.00003 0.00007 0.00004 2.09421 A17 2.09299 -0.00005 -0.00012 -0.00020 -0.00032 2.09267 A18 2.09601 0.00005 0.00016 0.00013 0.00029 2.09630 A19 2.09403 -0.00007 -0.00007 -0.00020 -0.00026 2.09377 A20 2.09404 0.00003 0.00002 0.00006 0.00009 2.09413 A21 2.09512 0.00004 0.00004 0.00014 0.00018 2.09529 A22 2.09523 -0.00001 0.00007 -0.00003 0.00004 2.09527 A23 2.09371 0.00007 0.00018 0.00024 0.00042 2.09413 A24 2.09424 -0.00006 -0.00025 -0.00022 -0.00046 2.09378 A25 2.10281 0.00006 0.00014 0.00017 0.00031 2.10311 A26 2.06319 0.00020 0.00000 0.00136 0.00136 2.06455 A27 2.11719 -0.00026 -0.00014 -0.00153 -0.00167 2.11552 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.03854 -0.00014 -0.00023 -0.00184 -0.00207 -1.04061 D4 2.10306 -0.00014 -0.00023 -0.00184 -0.00207 2.10098 D5 1.03854 0.00014 0.00023 0.00184 0.00207 1.04061 D6 -2.10306 0.00014 0.00023 0.00184 0.00207 -2.10098 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000506 0.000450 NO RMS Force 0.000111 0.000300 YES Maximum Displacement 0.003134 0.001800 NO RMS Displacement 0.000874 0.001200 YES Predicted change in Energy=-2.626738D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.074117 0.000000 -0.057051 2 6 0 -0.116767 0.000000 1.458135 3 6 0 1.173406 0.000000 2.221899 4 6 0 2.421111 0.000000 1.590716 5 6 0 3.591172 0.000000 2.341812 6 6 0 3.525474 0.000000 3.730849 7 6 0 2.286520 0.000000 4.369116 8 6 0 1.119824 0.000000 3.620287 9 1 0 0.147750 0.000000 4.096410 10 1 0 2.234931 0.000000 5.451435 11 1 0 4.437519 0.000000 4.316204 12 1 0 4.553052 0.000000 1.843194 13 1 0 2.487415 0.000000 0.510325 14 8 0 -1.182449 0.000000 2.043411 15 1 0 -1.094086 0.000000 -0.434857 16 1 0 0.453035 0.880930 -0.432689 17 1 0 0.453035 -0.880930 -0.432689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515787 0.000000 3 C 2.598063 1.499294 0.000000 4 C 2.990201 2.541339 1.398270 0.000000 5 C 4.380513 3.811784 2.420738 1.390391 0.000000 6 C 5.225443 4.293151 2.794486 2.408274 1.390590 7 C 5.016330 3.774864 2.418587 2.781657 2.410825 8 C 3.866306 2.490795 1.399415 2.410914 2.782456 9 H 4.159383 2.651502 2.136764 3.383293 3.864683 10 H 5.972866 4.634321 3.399520 3.865206 3.392514 11 H 6.283329 5.376809 3.878214 3.390307 2.148145 12 H 5.002163 4.685668 3.400798 2.146839 1.083436 13 H 2.623617 2.771301 2.157801 1.082424 2.138370 14 O 2.374941 1.215823 2.362607 3.631884 4.782939 15 H 1.087691 2.130393 3.492832 4.057038 5.446241 16 H 1.093174 2.162389 2.888219 2.956946 4.280397 17 H 1.093174 2.162389 2.888219 2.956946 4.280397 6 7 8 9 10 6 C 0.000000 7 C 1.393697 0.000000 8 C 2.408189 1.386334 0.000000 9 H 3.397448 2.156086 1.082414 0.000000 10 H 2.150795 1.083548 2.143960 2.488457 0.000000 11 H 1.083728 2.151649 3.389896 4.295396 2.477931 12 H 2.149223 3.393737 3.865891 4.948097 4.288717 13 H 3.383688 3.864017 3.397377 4.281826 4.947557 14 O 5.001198 4.176440 2.790520 2.446269 4.826294 15 H 6.220405 5.874237 4.620130 4.698355 6.762455 16 H 5.248902 5.214886 4.200865 4.624065 6.210806 17 H 5.248902 5.214886 4.200865 4.624065 6.210806 11 12 13 14 15 11 H 0.000000 12 H 2.475708 0.000000 13 H 4.276403 2.458332 0.000000 14 O 6.062147 5.738995 3.977217 0.000000 15 H 7.291861 6.089309 3.704122 2.479844 0.000000 16 H 6.261321 4.771355 2.409153 3.095467 1.780344 17 H 6.261321 4.771355 2.409153 3.095467 1.780344 16 17 16 H 0.000000 17 H 1.761860 0.000000 Stoichiometry C8H8O Framework group CS[SG(C8H6O),X(H2)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.700631 2.175442 0.000000 2 6 0 0.265741 1.686873 0.000000 3 6 0 0.000000 0.211318 0.000000 4 6 0 1.026771 -0.737841 0.000000 5 6 0 0.731004 -2.096410 0.000000 6 6 0 -0.593701 -2.519374 0.000000 7 6 0 -1.624058 -1.580888 0.000000 8 6 0 -1.329242 -0.226263 0.000000 9 1 0 -2.114544 0.518667 0.000000 10 1 0 -2.656389 -1.910082 0.000000 11 1 0 -0.824141 -3.578318 0.000000 12 1 0 1.533833 -2.823939 0.000000 13 1 0 2.062428 -0.423109 0.000000 14 8 0 -0.654512 2.481455 0.000000 15 1 0 1.698912 3.263132 0.000000 16 1 0 2.236559 1.812435 0.880930 17 1 0 2.236559 1.812435 -0.880930 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7082656 1.2159612 0.9209187 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 225 symmetry adapted cartesian basis functions of A' symmetry. There are 84 symmetry adapted cartesian basis functions of A" symmetry. There are 207 symmetry adapted basis functions of A' symmetry. There are 84 symmetry adapted basis functions of A" symmetry. 291 basis functions, 442 primitive gaussians, 309 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.6721474205 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 291 RedAO= T EigKep= 3.38D-06 NBF= 207 84 NBsUse= 291 1.00D-06 EigRej= -1.00D+00 NBFU= 207 84 Initial guess from the checkpoint file: "/scratch/webmo-13362/401915/Gau-4388.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000926 Ang= 0.11 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') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -385.011768608 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0042 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 0.000213165 0.000000000 -0.000018056 2 6 -0.000156342 0.000000000 0.000063269 3 6 0.000086573 0.000000000 0.000024818 4 6 -0.000183940 0.000000000 -0.000032252 5 6 0.000114757 0.000000000 0.000045810 6 6 0.000041744 0.000000000 0.000013778 7 6 0.000053161 0.000000000 0.000107439 8 6 -0.000117148 0.000000000 -0.000156816 9 1 0.000043004 0.000000000 0.000042939 10 1 -0.000028961 0.000000000 -0.000028209 11 1 -0.000022787 0.000000000 -0.000007870 12 1 -0.000033016 0.000000000 0.000001734 13 1 0.000029452 0.000000000 0.000017589 14 8 0.000097340 0.000000000 -0.000044645 15 1 -0.000015746 0.000000000 -0.000026974 16 1 -0.000060628 -0.000019386 -0.000001278 17 1 -0.000060628 0.000019386 -0.000001278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000213165 RMS 0.000065050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000103712 RMS 0.000029819 Search for a local minimum. Step number 6 out of a maximum of 88 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 5 6 DE= -3.86D-06 DEPred=-2.63D-06 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 6.79D-03 DXNew= 8.4853D-01 2.0376D-02 Trust test= 1.47D+00 RLast= 6.79D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00461 0.01308 0.02573 0.02730 0.02803 Eigenvalues --- 0.02819 0.02823 0.02839 0.02853 0.02856 Eigenvalues --- 0.02861 0.02867 0.06341 0.07303 0.14471 Eigenvalues --- 0.15018 0.15997 0.16000 0.16000 0.16003 Eigenvalues --- 0.16015 0.16325 0.20327 0.21989 0.22034 Eigenvalues --- 0.23994 0.24904 0.26119 0.30177 0.32168 Eigenvalues --- 0.32192 0.32582 0.33227 0.33242 0.33253 Eigenvalues --- 0.33482 0.33763 0.37533 0.50259 0.50736 Eigenvalues --- 0.53664 0.55946 0.56877 0.58205 0.97200 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.36769689D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.23590 -0.21211 -0.02378 Iteration 1 RMS(Cart)= 0.00022455 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000020 ClnCor: largest displacement from symmetrization is 3.79D-10 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86442 0.00003 0.00009 0.00004 0.00013 2.86455 R2 2.05544 0.00003 0.00001 0.00012 0.00014 2.05558 R3 2.06580 -0.00005 -0.00004 -0.00013 -0.00017 2.06563 R4 2.06580 -0.00005 -0.00004 -0.00013 -0.00017 2.06563 R5 2.83325 0.00001 -0.00018 0.00020 0.00002 2.83327 R6 2.29757 -0.00010 -0.00004 -0.00011 -0.00015 2.29742 R7 2.64235 -0.00007 -0.00019 -0.00002 -0.00021 2.64214 R8 2.64451 -0.00004 -0.00015 0.00001 -0.00014 2.64438 R9 2.62746 0.00009 -0.00003 0.00021 0.00018 2.62764 R10 2.04549 -0.00001 -0.00003 -0.00001 -0.00004 2.04545 R11 2.62783 0.00000 -0.00011 0.00010 -0.00002 2.62782 R12 2.04740 -0.00003 -0.00003 -0.00005 -0.00008 2.04731 R13 2.63371 0.00002 -0.00010 0.00013 0.00003 2.63374 R14 2.04795 -0.00002 -0.00003 -0.00004 -0.00007 2.04788 R15 2.61979 0.00009 -0.00003 0.00020 0.00017 2.61996 R16 2.04761 -0.00003 -0.00004 -0.00005 -0.00009 2.04752 R17 2.04547 -0.00002 -0.00003 -0.00003 -0.00006 2.04540 A1 1.89740 -0.00001 -0.00028 0.00008 -0.00020 1.89719 A2 1.93591 0.00002 0.00032 -0.00005 0.00027 1.93618 A3 1.93591 0.00002 0.00032 -0.00005 0.00027 1.93618 A4 1.91011 -0.00003 -0.00037 -0.00006 -0.00043 1.90968 A5 1.91011 -0.00003 -0.00037 -0.00006 -0.00043 1.90968 A6 1.87420 0.00002 0.00037 0.00013 0.00050 1.87471 A7 2.07716 -0.00005 -0.00012 -0.00009 -0.00021 2.07695 A8 2.10117 0.00004 0.00007 0.00007 0.00015 2.10132 A9 2.10486 0.00001 0.00004 0.00002 0.00006 2.10492 A10 2.13875 -0.00003 -0.00004 -0.00009 -0.00013 2.13862 A11 2.06700 0.00003 0.00008 0.00007 0.00015 2.06715 A12 2.07743 0.00000 -0.00004 0.00002 -0.00002 2.07741 A13 2.10258 0.00002 0.00004 0.00002 0.00006 2.10264 A14 2.10043 0.00002 0.00018 0.00003 0.00020 2.10063 A15 2.08018 -0.00004 -0.00021 -0.00005 -0.00026 2.07992 A16 2.09421 0.00000 0.00002 -0.00001 0.00001 2.09422 A17 2.09267 -0.00002 -0.00005 -0.00011 -0.00016 2.09251 A18 2.09630 0.00002 0.00004 0.00011 0.00015 2.09645 A19 2.09377 -0.00003 -0.00005 -0.00005 -0.00009 2.09367 A20 2.09413 0.00001 0.00002 0.00001 0.00003 2.09416 A21 2.09529 0.00001 0.00003 0.00003 0.00007 2.09536 A22 2.09527 -0.00001 0.00000 0.00001 0.00000 2.09527 A23 2.09413 0.00003 0.00006 0.00012 0.00018 2.09431 A24 2.09378 -0.00002 -0.00006 -0.00012 -0.00018 2.09360 A25 2.10311 0.00001 0.00004 0.00000 0.00005 2.10316 A26 2.06455 0.00006 0.00032 0.00017 0.00050 2.06504 A27 2.11552 -0.00007 -0.00037 -0.00018 -0.00054 2.11498 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.04061 -0.00003 -0.00044 -0.00005 -0.00049 -1.04110 D4 2.10098 -0.00003 -0.00044 -0.00005 -0.00049 2.10049 D5 1.04061 0.00003 0.00044 0.00005 0.00049 1.04110 D6 -2.10098 0.00003 0.00044 0.00005 0.00049 -2.10049 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.001094 0.001800 YES RMS Displacement 0.000225 0.001200 YES Predicted change in Energy=-1.620286D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5158 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0877 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0932 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0932 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4993 -DE/DX = 0.0 ! ! R6 R(2,14) 1.2158 -DE/DX = -0.0001 ! ! R7 R(3,4) 1.3983 -DE/DX = -0.0001 ! ! R8 R(3,8) 1.3994 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3904 -DE/DX = 0.0001 ! ! R10 R(4,13) 1.0824 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3906 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0834 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3937 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0837 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3863 -DE/DX = 0.0001 ! ! R16 R(7,10) 1.0835 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0824 -DE/DX = 0.0 ! ! A1 A(2,1,15) 108.7128 -DE/DX = 0.0 ! ! A2 A(2,1,16) 110.9193 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.9193 -DE/DX = 0.0 ! ! A4 A(15,1,16) 109.4413 -DE/DX = 0.0 ! ! A5 A(15,1,17) 109.4413 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.384 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.0126 -DE/DX = 0.0 ! ! A8 A(1,2,14) 120.3881 -DE/DX = 0.0 ! ! A9 A(3,2,14) 120.5993 -DE/DX = 0.0 ! ! A10 A(2,3,4) 122.5414 -DE/DX = 0.0 ! ! A11 A(2,3,8) 118.4306 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.028 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.4687 -DE/DX = 0.0 ! ! A14 A(3,4,13) 120.3456 -DE/DX = 0.0 ! ! A15 A(5,4,13) 119.1857 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.9896 -DE/DX = 0.0 ! ! A17 A(4,5,12) 119.9012 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.1092 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.9639 -DE/DX = 0.0 ! ! A20 A(5,6,11) 119.9846 -DE/DX = 0.0 ! ! A21 A(7,6,11) 120.0515 -DE/DX = 0.0 ! ! A22 A(6,7,8) 120.0502 -DE/DX = 0.0 ! ! A23 A(6,7,10) 119.985 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.9649 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.4995 -DE/DX = 0.0 ! ! A26 A(3,8,9) 118.29 -DE/DX = 0.0001 ! ! A27 A(7,8,9) 121.2105 -DE/DX = -0.0001 ! ! D1 D(15,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) 0.0 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -59.6225 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 120.3775 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 59.6225 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) -120.3775 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D9 D(14,2,3,4) 180.0 -DE/DX = 0.0 ! ! D10 D(14,2,3,8) 0.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,13) 0.0 -DE/DX = 0.0 ! ! D13 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(8,3,4,13) 180.0 -DE/DX = 0.0 ! ! D15 D(2,3,8,7) 180.0 -DE/DX = 0.0 ! ! D16 D(2,3,8,9) 0.0 -DE/DX = 0.0 ! ! D17 D(4,3,8,7) 0.0 -DE/DX = 0.0 ! ! D18 D(4,3,8,9) 180.0 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D20 D(3,4,5,12) 180.0 -DE/DX = 0.0 ! ! D21 D(13,4,5,6) 180.0 -DE/DX = 0.0 ! ! D22 D(13,4,5,12) 0.0 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D24 D(4,5,6,11) 180.0 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) 180.0 -DE/DX = 0.0 ! ! D26 D(12,5,6,11) 0.0 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D28 D(5,6,7,10) 180.0 -DE/DX = 0.0 ! ! D29 D(11,6,7,8) 180.0 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) 0.0 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D32 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D33 D(10,7,8,3) 180.0 -DE/DX = 0.0 ! ! D34 D(10,7,8,9) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.074117 0.000000 -0.057051 2 6 0 -0.116767 0.000000 1.458135 3 6 0 1.173406 0.000000 2.221899 4 6 0 2.421111 0.000000 1.590716 5 6 0 3.591172 0.000000 2.341812 6 6 0 3.525474 0.000000 3.730849 7 6 0 2.286520 0.000000 4.369116 8 6 0 1.119824 0.000000 3.620287 9 1 0 0.147750 0.000000 4.096410 10 1 0 2.234931 0.000000 5.451435 11 1 0 4.437519 0.000000 4.316204 12 1 0 4.553052 0.000000 1.843194 13 1 0 2.487415 0.000000 0.510325 14 8 0 -1.182449 0.000000 2.043411 15 1 0 -1.094086 0.000000 -0.434857 16 1 0 0.453035 0.880930 -0.432689 17 1 0 0.453035 -0.880930 -0.432689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515787 0.000000 3 C 2.598063 1.499294 0.000000 4 C 2.990201 2.541339 1.398270 0.000000 5 C 4.380513 3.811784 2.420738 1.390391 0.000000 6 C 5.225443 4.293151 2.794486 2.408274 1.390590 7 C 5.016330 3.774864 2.418587 2.781657 2.410825 8 C 3.866306 2.490795 1.399415 2.410914 2.782456 9 H 4.159383 2.651502 2.136764 3.383293 3.864683 10 H 5.972866 4.634321 3.399520 3.865206 3.392514 11 H 6.283329 5.376809 3.878214 3.390307 2.148145 12 H 5.002163 4.685668 3.400798 2.146839 1.083436 13 H 2.623617 2.771301 2.157801 1.082424 2.138370 14 O 2.374941 1.215823 2.362607 3.631884 4.782939 15 H 1.087691 2.130393 3.492832 4.057038 5.446241 16 H 1.093174 2.162389 2.888219 2.956946 4.280397 17 H 1.093174 2.162389 2.888219 2.956946 4.280397 6 7 8 9 10 6 C 0.000000 7 C 1.393697 0.000000 8 C 2.408189 1.386334 0.000000 9 H 3.397448 2.156086 1.082414 0.000000 10 H 2.150795 1.083548 2.143960 2.488457 0.000000 11 H 1.083728 2.151649 3.389896 4.295396 2.477931 12 H 2.149223 3.393737 3.865891 4.948097 4.288717 13 H 3.383688 3.864017 3.397377 4.281826 4.947557 14 O 5.001198 4.176440 2.790520 2.446269 4.826294 15 H 6.220405 5.874237 4.620130 4.698355 6.762455 16 H 5.248902 5.214886 4.200865 4.624065 6.210806 17 H 5.248902 5.214886 4.200865 4.624065 6.210806 11 12 13 14 15 11 H 0.000000 12 H 2.475708 0.000000 13 H 4.276403 2.458332 0.000000 14 O 6.062147 5.738995 3.977217 0.000000 15 H 7.291861 6.089309 3.704122 2.479844 0.000000 16 H 6.261321 4.771355 2.409153 3.095467 1.780344 17 H 6.261321 4.771355 2.409153 3.095467 1.780344 16 17 16 H 0.000000 17 H 1.761860 0.000000 Stoichiometry C8H8O Framework group CS[SG(C8H6O),X(H2)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.700631 2.175442 0.000000 2 6 0 0.265741 1.686873 0.000000 3 6 0 0.000000 0.211318 0.000000 4 6 0 1.026771 -0.737841 0.000000 5 6 0 0.731004 -2.096410 0.000000 6 6 0 -0.593701 -2.519374 0.000000 7 6 0 -1.624058 -1.580888 0.000000 8 6 0 -1.329242 -0.226263 0.000000 9 1 0 -2.114544 0.518667 0.000000 10 1 0 -2.656389 -1.910082 0.000000 11 1 0 -0.824141 -3.578318 0.000000 12 1 0 1.533833 -2.823939 0.000000 13 1 0 2.062428 -0.423109 0.000000 14 8 0 -0.654512 2.481455 0.000000 15 1 0 1.698912 3.263132 0.000000 16 1 0 2.236559 1.812435 0.880930 17 1 0 2.236559 1.812435 -0.880930 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7082656 1.2159612 0.9209187 ********************************************************************** 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") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (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 -- -19.11437 -10.26655 -10.19388 -10.19294 -10.19217 Alpha occ. eigenvalues -- -10.18933 -10.18745 -10.18627 -10.17758 -1.04875 Alpha occ. eigenvalues -- -0.87602 -0.78463 -0.76526 -0.74051 -0.64114 Alpha occ. eigenvalues -- -0.62108 -0.56468 -0.52282 -0.47966 -0.47062 Alpha occ. eigenvalues -- -0.45909 -0.45292 -0.43944 -0.42700 -0.40164 Alpha occ. eigenvalues -- -0.39128 -0.37205 -0.36438 -0.35910 -0.27413 Alpha occ. eigenvalues -- -0.27060 -0.26094 Alpha virt. eigenvalues -- -0.07001 -0.02777 -0.00476 0.01086 0.02160 Alpha virt. eigenvalues -- 0.02220 0.03669 0.04014 0.04347 0.05132 Alpha virt. eigenvalues -- 0.06600 0.06697 0.06852 0.08240 0.08449 Alpha virt. eigenvalues -- 0.09913 0.10190 0.11284 0.11533 0.13298 Alpha virt. eigenvalues -- 0.13314 0.14214 0.14380 0.15083 0.16177 Alpha virt. eigenvalues -- 0.16327 0.16588 0.16866 0.17926 0.18771 Alpha virt. eigenvalues -- 0.19344 0.19608 0.20794 0.21092 0.21215 Alpha virt. eigenvalues -- 0.21972 0.22297 0.23131 0.23638 0.24321 Alpha virt. eigenvalues -- 0.24876 0.25273 0.26256 0.27813 0.28293 Alpha virt. eigenvalues -- 0.29698 0.29905 0.31175 0.32040 0.32898 Alpha virt. eigenvalues -- 0.33221 0.35456 0.37790 0.40819 0.41410 Alpha virt. eigenvalues -- 0.43824 0.45929 0.45990 0.47602 0.49876 Alpha virt. eigenvalues -- 0.50282 0.50921 0.51810 0.51996 0.52695 Alpha virt. eigenvalues -- 0.52960 0.54609 0.54625 0.55385 0.58441 Alpha virt. eigenvalues -- 0.59321 0.59786 0.60089 0.61878 0.61942 Alpha virt. eigenvalues -- 0.63253 0.64136 0.64537 0.66123 0.67929 Alpha virt. eigenvalues -- 0.68771 0.69293 0.70319 0.71205 0.72079 Alpha virt. eigenvalues -- 0.74196 0.74639 0.75615 0.77009 0.78208 Alpha virt. eigenvalues -- 0.78767 0.80189 0.81403 0.82646 0.82813 Alpha virt. eigenvalues -- 0.83441 0.84625 0.85293 0.85794 0.89980 Alpha virt. eigenvalues -- 0.96864 0.98795 0.99924 0.99948 1.03705 Alpha virt. eigenvalues -- 1.04973 1.07934 1.10869 1.11239 1.13942 Alpha virt. eigenvalues -- 1.14063 1.14938 1.16027 1.16635 1.20240 Alpha virt. eigenvalues -- 1.20873 1.23139 1.24890 1.27727 1.29612 Alpha virt. eigenvalues -- 1.29840 1.31017 1.32148 1.32794 1.33055 Alpha virt. eigenvalues -- 1.33704 1.35360 1.40131 1.44328 1.47558 Alpha virt. eigenvalues -- 1.49241 1.49551 1.53390 1.55650 1.56593 Alpha virt. eigenvalues -- 1.60942 1.62802 1.63220 1.66737 1.69071 Alpha virt. eigenvalues -- 1.70811 1.73141 1.77212 1.78981 1.80733 Alpha virt. eigenvalues -- 1.84061 1.92306 1.93471 1.96907 1.97763 Alpha virt. eigenvalues -- 2.01617 2.04676 2.15958 2.17650 2.21975 Alpha virt. eigenvalues -- 2.23317 2.24336 2.32578 2.33412 2.34746 Alpha virt. eigenvalues -- 2.37436 2.40163 2.48571 2.55871 2.59773 Alpha virt. eigenvalues -- 2.61701 2.63663 2.64646 2.64654 2.66128 Alpha virt. eigenvalues -- 2.71559 2.73725 2.75001 2.76132 2.76907 Alpha virt. eigenvalues -- 2.79806 2.82662 2.82945 2.83156 2.86704 Alpha virt. eigenvalues -- 2.92651 2.94808 2.98202 3.04096 3.05400 Alpha virt. eigenvalues -- 3.09375 3.09805 3.11968 3.12109 3.17138 Alpha virt. eigenvalues -- 3.19398 3.19821 3.26249 3.27482 3.28037 Alpha virt. eigenvalues -- 3.28631 3.30118 3.32442 3.35390 3.35654 Alpha virt. eigenvalues -- 3.36572 3.38654 3.42573 3.44228 3.46246 Alpha virt. eigenvalues -- 3.46474 3.48048 3.53691 3.54352 3.55764 Alpha virt. eigenvalues -- 3.56663 3.59031 3.60517 3.61201 3.63220 Alpha virt. eigenvalues -- 3.64487 3.66375 3.68690 3.72012 3.74424 Alpha virt. eigenvalues -- 3.75161 3.76718 3.80843 3.86198 3.87878 Alpha virt. eigenvalues -- 3.90874 3.92106 3.93678 3.96610 4.03508 Alpha virt. eigenvalues -- 4.07664 4.09929 4.15484 4.19249 4.29716 Alpha virt. eigenvalues -- 4.38432 4.53066 4.58272 4.65874 4.82069 Alpha virt. eigenvalues -- 4.91349 5.07871 5.29081 5.39809 6.05080 Alpha virt. eigenvalues -- 6.81614 6.87441 7.05244 7.24788 7.29687 Alpha virt. eigenvalues -- 23.66320 23.93221 23.98712 24.00597 24.07835 Alpha virt. eigenvalues -- 24.11532 24.15843 24.18472 50.04862 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.573963 -0.088545 -0.036388 -0.013382 -0.001473 -0.011411 2 C -0.088545 5.626965 -0.518468 0.471730 0.058520 0.002628 3 C -0.036388 -0.518468 6.276908 -0.315362 0.135356 -0.392909 4 C -0.013382 0.471730 -0.315362 7.028291 -0.034228 0.344998 5 C -0.001473 0.058520 0.135356 -0.034228 5.532751 0.220178 6 C -0.011411 0.002628 -0.392909 0.344998 0.220178 5.158272 7 C 0.002407 0.048090 0.005629 -0.320940 0.223446 0.262642 8 C -0.112786 -0.132762 0.154057 -0.616929 -0.211458 0.147582 9 H 0.005498 -0.004557 -0.076325 0.009892 -0.008694 0.029287 10 H -0.000062 0.001679 0.022179 -0.010153 0.025764 -0.074535 11 H 0.000157 0.000469 -0.000369 0.028386 -0.070345 0.428949 12 H 0.001800 -0.000908 0.029817 -0.049109 0.410868 -0.071173 13 H -0.016599 0.020950 -0.097341 0.399728 -0.022338 0.024678 14 O -0.009926 0.282855 -0.087283 -0.150849 0.001917 -0.006467 15 H 0.437498 -0.047272 -0.004646 -0.005992 0.000015 -0.000404 16 H 0.390666 -0.031820 -0.002393 -0.006506 0.008447 0.000264 17 H 0.390666 -0.031820 -0.002393 -0.006506 0.008447 0.000264 7 8 9 10 11 12 1 C 0.002407 -0.112786 0.005498 -0.000062 0.000157 0.001800 2 C 0.048090 -0.132762 -0.004557 0.001679 0.000469 -0.000908 3 C 0.005629 0.154057 -0.076325 0.022179 -0.000369 0.029817 4 C -0.320940 -0.616929 0.009892 -0.010153 0.028386 -0.049109 5 C 0.223446 -0.211458 -0.008694 0.025764 -0.070345 0.410868 6 C 0.262642 0.147582 0.029287 -0.074535 0.428949 -0.071173 7 C 5.521758 0.091339 -0.085015 0.444681 -0.074552 0.019195 8 C 0.091339 6.059529 0.468637 -0.072428 0.024067 -0.002763 9 H -0.085015 0.468637 0.531475 -0.005446 -0.000338 0.000092 10 H 0.444681 -0.072428 -0.005446 0.583645 -0.005651 -0.000394 11 H -0.074552 0.024067 -0.000338 -0.005651 0.584919 -0.005611 12 H 0.019195 -0.002763 0.000092 -0.000394 -0.005611 0.586263 13 H -0.002073 0.018954 -0.000378 0.000116 -0.000414 -0.005947 14 O 0.049517 0.091361 0.008072 0.000203 0.000006 0.000022 15 H 0.001580 -0.000814 -0.000023 0.000000 0.000000 -0.000001 16 H -0.000047 0.006443 0.000005 0.000000 0.000000 -0.000004 17 H -0.000047 0.006443 0.000005 0.000000 0.000000 -0.000004 13 14 15 16 17 1 C -0.016599 -0.009926 0.437498 0.390666 0.390666 2 C 0.020950 0.282855 -0.047272 -0.031820 -0.031820 3 C -0.097341 -0.087283 -0.004646 -0.002393 -0.002393 4 C 0.399728 -0.150849 -0.005992 -0.006506 -0.006506 5 C -0.022338 0.001917 0.000015 0.008447 0.008447 6 C 0.024678 -0.006467 -0.000404 0.000264 0.000264 7 C -0.002073 0.049517 0.001580 -0.000047 -0.000047 8 C 0.018954 0.091361 -0.000814 0.006443 0.006443 9 H -0.000378 0.008072 -0.000023 0.000005 0.000005 10 H 0.000116 0.000203 0.000000 0.000000 0.000000 11 H -0.000414 0.000006 0.000000 0.000000 0.000000 12 H -0.005947 0.000022 -0.000001 -0.000004 -0.000004 13 H 0.586222 0.000351 0.000128 -0.000840 -0.000840 14 O 0.000351 8.273760 0.004146 0.002321 0.002321 15 H 0.000128 0.004146 0.507731 -0.021554 -0.021554 16 H -0.000840 0.002321 -0.021554 0.550376 -0.034443 17 H -0.000840 0.002321 -0.021554 -0.034443 0.550376 Mulliken charges: 1 1 C -0.512082 2 C 0.342266 3 C 0.909933 4 C -0.753072 5 C -0.277170 6 C -0.062843 7 C -0.187609 8 C 0.081528 9 H 0.127814 10 H 0.090404 11 H 0.090326 12 H 0.087857 13 H 0.095643 14 O -0.462327 15 H 0.151163 16 H 0.139085 17 H 0.139085 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.082749 2 C 0.342266 3 C 0.909933 4 C -0.657429 5 C -0.189313 6 C 0.027483 7 C -0.097205 8 C 0.209342 14 O -0.462327 Electronic spatial extent (au): = 1234.6397 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8949 Y= -2.5826 Z= 0.0000 Tot= 3.2032 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.8524 YY= -55.2857 ZZ= -55.7939 XY= 5.6962 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1249 YY= -2.3084 ZZ= -2.8165 XY= 5.6962 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.5823 YYY= -27.0043 ZZZ= 0.0000 XYY= 11.4941 XXY= -1.7429 XXZ= 0.0000 XZZ= 1.7147 YZZ= 9.4181 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -469.3934 YYYY= -1105.6758 ZZZZ= -70.3053 XXXY= -95.7354 XXXZ= 0.0000 YYYX= -60.7686 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -255.4564 XXZZ= -98.6176 YYZZ= -208.5974 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -34.6535 N-N= 4.016721474205D+02 E-N=-1.699367196582D+03 KE= 3.834018218195D+02 Symmetry A' KE= 3.712616687734D+02 Symmetry A" KE= 1.214015304604D+01 B after Tr= 0.008281 0.000000 0.000515 Rot= 1.000000 0.000000 -0.000122 0.000000 Ang= -0.01 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,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,3,B7,4,A6,5,D5,0 H,8,B8,3,A7,4,D6,0 H,7,B9,6,A8,5,D7,0 H,6,B10,7,A9,8,D8,0 H,5,B11,6,A10,7,D9,0 H,4,B12,5,A11,6,D10,0 O,2,B13,3,A12,4,D11,0 H,1,B14,2,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 Variables: B1=1.51578687 B2=1.49929371 B3=1.39827033 B4=1.39039115 B5=1.39059029 B6=1.39369677 B7=1.39941452 B8=1.08241421 B9=1.08354839 B10=1.08372789 B11=1.08343555 B12=1.08242423 B13=1.21582318 B14=1.08769147 B15=1.09317444 B16=1.09317444 A1=119.01258161 A2=122.54137619 A3=120.46874145 A4=119.98960768 A5=119.9639203 A6=119.02802027 A7=118.28995197 A8=119.98495286 A9=120.0514585 A10=120.10919545 A11=119.18570683 A12=120.59933727 A13=108.71276802 A14=110.91932697 A15=110.91932697 D1=0. D2=180. D3=0. D4=0. D5=0. D6=180. D7=180. D8=180. D9=180. D10=180. D11=180. D12=180. D13=-59.62247181 D14=59.62247181 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-311+G(2d,p)\C8H8O1\CESCHWARZ\31-Jul -2019\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C8H8O 342 acetophenone\\0,1\C,-0.0735555822,0.0000000027,-0.057387204\C,-0.11620 5152,0.0000000062,1.4577995382\C,1.1739678772,0.0000000031,2.221563369 8\C,2.4216730829,-0.000000003,1.5903806416\C,3.5917342695,-0.000000005 7,2.3414760877\C,3.5260358088,-0.0000000024,3.7305135434\C,2.287082014 3,0.0000000036,4.3687800851\C,1.1203861102,0.0000000063,3.6199517262\H ,0.148312025,0.000000011,4.0960740703\H,2.2354924434,0.0000000062,5.45 10996497\H,4.4380804332,-0.0000000046,4.3158687657\H,4.5536141624,-0.0 000000104,1.8428583409\H,2.4879769305,-0.0000000056,0.5099890415\O,-1. 1818870184,0.0000000115,2.0430756781\H,-1.0935239171,0.0000000057,-0.4 351931466\H,0.4535965517,0.8809298331,-0.4330248203\H,0.4535965451,-0. 8809298332,-0.4330248164\\Version=EM64L-G09RevD.01\State=1-A'\HF=-385. 0117686\RMSD=6.681e-09\RMSF=6.505e-05\Dipole=1.2123115,0.,-0.344261\Qu adrupole=-3.812742,-2.0940231,5.9067651,0.,1.3976879,0.\PG=CS [SG(C8H6 O1),X(H2)]\\@ MICHAEL FARADAY, ASKED BY A POLITICIAN WHAT GOOD HIS ELECTRICAL DISCOVERIES WERE, REPLIED "AT PRESENT I DO NOT KNOW, BUT ONE DAY YOU WILL BE ABLE TO TAX THEM." Job cpu time: 0 days 0 hours 37 minutes 59.5 seconds. File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Wed Jul 31 18:27:36 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/401915/Gau-4388.chk" ---------------------- C8H8O 342 acetophenone ---------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0741173679,0.0000000029,-0.0570514874 C,0,-0.1167669377,0.0000000064,1.4581352548 C,0,1.1734060915,0.0000000032,2.2218990864 C,0,2.4211112972,-0.0000000029,1.5907163582 C,0,3.5911724839,-0.0000000056,2.3418118042 C,0,3.5254740231,-0.0000000023,3.73084926 C,0,2.2865202287,0.0000000037,4.3691158017 C,0,1.1198243245,0.0000000065,3.6202874428 H,0,0.1477502393,0.0000000112,4.0964097869 H,0,2.2349306577,0.0000000063,5.4514353663 H,0,4.4375186476,-0.0000000044,4.3162044823 H,0,4.5530523767,-0.0000000103,1.8431940574 H,0,2.4874151448,-0.0000000055,0.510324758 O,0,-1.1824488041,0.0000000116,2.0434113946 H,0,-1.0940857028,0.0000000059,-0.43485743 H,0,0.453034766,0.8809298332,-0.4326891038 H,0,0.4530347594,-0.8809298331,-0.4326890999 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5158 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.0877 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0932 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.0932 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4993 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.2158 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3983 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.3994 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3904 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.0824 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3906 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0834 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3937 calculate D2E/DX2 analytically ! ! R14 R(6,11) 1.0837 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3863 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.0835 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.0824 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 108.7128 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 110.9193 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 110.9193 calculate D2E/DX2 analytically ! ! A4 A(15,1,16) 109.4413 calculate D2E/DX2 analytically ! ! A5 A(15,1,17) 109.4413 calculate D2E/DX2 analytically ! ! A6 A(16,1,17) 107.384 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 119.0126 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 120.3881 calculate D2E/DX2 analytically ! ! A9 A(3,2,14) 120.5993 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 122.5414 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 118.4306 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 119.028 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.4687 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 120.3456 calculate D2E/DX2 analytically ! ! A15 A(5,4,13) 119.1857 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.9896 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 119.9012 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 120.1092 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 119.9639 calculate D2E/DX2 analytically ! ! A20 A(5,6,11) 119.9846 calculate D2E/DX2 analytically ! ! A21 A(7,6,11) 120.0515 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 120.0502 calculate D2E/DX2 analytically ! ! A23 A(6,7,10) 119.985 calculate D2E/DX2 analytically ! ! A24 A(8,7,10) 119.9649 calculate D2E/DX2 analytically ! ! A25 A(3,8,7) 120.4995 calculate D2E/DX2 analytically ! ! A26 A(3,8,9) 118.29 calculate D2E/DX2 analytically ! ! A27 A(7,8,9) 121.2105 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,14) 0.0 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) -59.6225 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,14) 120.3775 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,3) 59.6225 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,14) -120.3775 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,8) 180.0 calculate D2E/DX2 analytically ! ! D9 D(14,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D10 D(14,2,3,8) 0.0 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,13) 0.0 calculate D2E/DX2 analytically ! ! D13 D(8,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(8,3,4,13) 180.0 calculate D2E/DX2 analytically ! ! D15 D(2,3,8,7) 180.0 calculate D2E/DX2 analytically ! ! D16 D(2,3,8,9) 0.0 calculate D2E/DX2 analytically ! ! D17 D(4,3,8,7) 0.0 calculate D2E/DX2 analytically ! ! D18 D(4,3,8,9) 180.0 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,12) 180.0 calculate D2E/DX2 analytically ! ! D21 D(13,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D22 D(13,4,5,12) 0.0 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,11) 180.0 calculate D2E/DX2 analytically ! ! D25 D(12,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D26 D(12,5,6,11) 0.0 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,10) 180.0 calculate D2E/DX2 analytically ! ! D29 D(11,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D30 D(11,6,7,10) 0.0 calculate D2E/DX2 analytically ! ! D31 D(6,7,8,3) 0.0 calculate D2E/DX2 analytically ! ! D32 D(6,7,8,9) 180.0 calculate D2E/DX2 analytically ! ! D33 D(10,7,8,3) 180.0 calculate D2E/DX2 analytically ! ! D34 D(10,7,8,9) 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 -0.074117 0.000000 -0.057051 2 6 0 -0.116767 0.000000 1.458135 3 6 0 1.173406 0.000000 2.221899 4 6 0 2.421111 0.000000 1.590716 5 6 0 3.591172 0.000000 2.341812 6 6 0 3.525474 0.000000 3.730849 7 6 0 2.286520 0.000000 4.369116 8 6 0 1.119824 0.000000 3.620287 9 1 0 0.147750 0.000000 4.096410 10 1 0 2.234931 0.000000 5.451435 11 1 0 4.437519 0.000000 4.316204 12 1 0 4.553052 0.000000 1.843194 13 1 0 2.487415 0.000000 0.510325 14 8 0 -1.182449 0.000000 2.043411 15 1 0 -1.094086 0.000000 -0.434857 16 1 0 0.453035 0.880930 -0.432689 17 1 0 0.453035 -0.880930 -0.432689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515787 0.000000 3 C 2.598063 1.499294 0.000000 4 C 2.990201 2.541339 1.398270 0.000000 5 C 4.380513 3.811784 2.420738 1.390391 0.000000 6 C 5.225443 4.293151 2.794486 2.408274 1.390590 7 C 5.016330 3.774864 2.418587 2.781657 2.410825 8 C 3.866306 2.490795 1.399415 2.410914 2.782456 9 H 4.159383 2.651502 2.136764 3.383293 3.864683 10 H 5.972866 4.634321 3.399520 3.865206 3.392514 11 H 6.283329 5.376809 3.878214 3.390307 2.148145 12 H 5.002163 4.685668 3.400798 2.146839 1.083436 13 H 2.623617 2.771301 2.157801 1.082424 2.138370 14 O 2.374941 1.215823 2.362607 3.631884 4.782939 15 H 1.087691 2.130393 3.492832 4.057038 5.446241 16 H 1.093174 2.162389 2.888219 2.956946 4.280397 17 H 1.093174 2.162389 2.888219 2.956946 4.280397 6 7 8 9 10 6 C 0.000000 7 C 1.393697 0.000000 8 C 2.408189 1.386334 0.000000 9 H 3.397448 2.156086 1.082414 0.000000 10 H 2.150795 1.083548 2.143960 2.488457 0.000000 11 H 1.083728 2.151649 3.389896 4.295396 2.477931 12 H 2.149223 3.393737 3.865891 4.948097 4.288717 13 H 3.383688 3.864017 3.397377 4.281826 4.947557 14 O 5.001198 4.176440 2.790520 2.446269 4.826294 15 H 6.220405 5.874237 4.620130 4.698355 6.762455 16 H 5.248902 5.214886 4.200865 4.624065 6.210806 17 H 5.248902 5.214886 4.200865 4.624065 6.210806 11 12 13 14 15 11 H 0.000000 12 H 2.475708 0.000000 13 H 4.276403 2.458332 0.000000 14 O 6.062147 5.738995 3.977217 0.000000 15 H 7.291861 6.089309 3.704122 2.479844 0.000000 16 H 6.261321 4.771355 2.409153 3.095467 1.780344 17 H 6.261321 4.771355 2.409153 3.095467 1.780344 16 17 16 H 0.000000 17 H 1.761860 0.000000 Stoichiometry C8H8O Framework group CS[SG(C8H6O),X(H2)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.700631 2.175442 0.000000 2 6 0 0.265741 1.686873 0.000000 3 6 0 0.000000 0.211318 0.000000 4 6 0 1.026771 -0.737841 0.000000 5 6 0 0.731004 -2.096410 0.000000 6 6 0 -0.593701 -2.519374 0.000000 7 6 0 -1.624058 -1.580888 0.000000 8 6 0 -1.329242 -0.226263 0.000000 9 1 0 -2.114544 0.518667 0.000000 10 1 0 -2.656389 -1.910082 0.000000 11 1 0 -0.824141 -3.578318 0.000000 12 1 0 1.533833 -2.823939 0.000000 13 1 0 2.062428 -0.423109 0.000000 14 8 0 -0.654512 2.481455 0.000000 15 1 0 1.698912 3.263132 0.000000 16 1 0 2.236559 1.812435 0.880930 17 1 0 2.236559 1.812435 -0.880930 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7082656 1.2159612 0.9209187 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 225 symmetry adapted cartesian basis functions of A' symmetry. There are 84 symmetry adapted cartesian basis functions of A" symmetry. There are 207 symmetry adapted basis functions of A' symmetry. There are 84 symmetry adapted basis functions of A" symmetry. 291 basis functions, 442 primitive gaussians, 309 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 401.6721474205 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 291 RedAO= T EigKep= 3.38D-06 NBF= 207 84 NBsUse= 291 1.00D-06 EigRej= -1.00D+00 NBFU= 207 84 Initial guess from the checkpoint file: "/scratch/webmo-13362/401915/Gau-4388.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") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -385.011768608 A.U. after 1 cycles NFock= 1 Conv=0.30D-08 -V/T= 2.0042 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 291 NBasis= 291 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 291 NOA= 32 NOB= 32 NVA= 259 NVB= 259 **** Warning!!: The largest alpha MO coefficient is 0.19741504D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 51. 51 vectors produced by pass 0 Test12= 1.63D-14 1.96D-09 XBig12= 1.59D+02 6.65D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.63D-14 1.96D-09 XBig12= 3.93D+01 1.01D+00. 51 vectors produced by pass 2 Test12= 1.63D-14 1.96D-09 XBig12= 4.50D-01 1.03D-01. 51 vectors produced by pass 3 Test12= 1.63D-14 1.96D-09 XBig12= 1.43D-03 5.05D-03. 51 vectors produced by pass 4 Test12= 1.63D-14 1.96D-09 XBig12= 3.11D-06 2.27D-04. 43 vectors produced by pass 5 Test12= 1.63D-14 1.96D-09 XBig12= 4.35D-09 9.21D-06. 17 vectors produced by pass 6 Test12= 1.63D-14 1.96D-09 XBig12= 5.88D-12 3.18D-07. 10 vectors produced by pass 7 Test12= 1.63D-14 1.96D-09 XBig12= 3.74D-13 1.12D-07. 6 vectors produced by pass 8 Test12= 1.63D-14 1.96D-09 XBig12= 2.70D-15 6.46D-09. 3 vectors produced by pass 9 Test12= 1.63D-14 1.96D-09 XBig12= 3.31D-16 2.55D-09. 3 vectors produced by pass 10 Test12= 1.63D-14 1.96D-09 XBig12= 5.56D-16 4.28D-09. 3 vectors produced by pass 11 Test12= 1.63D-14 1.96D-09 XBig12= 4.63D-16 4.94D-09. 3 vectors produced by pass 12 Test12= 1.63D-14 1.96D-09 XBig12= 3.09D-15 1.07D-08. 3 vectors produced by pass 13 Test12= 1.63D-14 1.96D-09 XBig12= 2.44D-15 9.26D-09. 3 vectors produced by pass 14 Test12= 1.63D-14 1.96D-09 XBig12= 2.69D-15 9.08D-09. 3 vectors produced by pass 15 Test12= 1.63D-14 1.96D-09 XBig12= 1.16D-15 6.11D-09. 3 vectors produced by pass 16 Test12= 1.63D-14 1.96D-09 XBig12= 2.55D-15 1.10D-08. 3 vectors produced by pass 17 Test12= 1.63D-14 1.96D-09 XBig12= 1.25D-15 5.12D-09. 3 vectors produced by pass 18 Test12= 1.63D-14 1.96D-09 XBig12= 1.28D-15 4.36D-09. 1 vectors produced by pass 19 Test12= 1.63D-14 1.96D-09 XBig12= 4.29D-16 2.51D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 362 with 51 vectors. Isotropic polarizability for W= 0.000000 96.34 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") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (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 -- -19.11437 -10.26655 -10.19388 -10.19294 -10.19217 Alpha occ. eigenvalues -- -10.18933 -10.18745 -10.18627 -10.17758 -1.04875 Alpha occ. eigenvalues -- -0.87602 -0.78463 -0.76526 -0.74051 -0.64114 Alpha occ. eigenvalues -- -0.62108 -0.56468 -0.52282 -0.47966 -0.47062 Alpha occ. eigenvalues -- -0.45909 -0.45292 -0.43944 -0.42700 -0.40164 Alpha occ. eigenvalues -- -0.39128 -0.37205 -0.36438 -0.35910 -0.27413 Alpha occ. eigenvalues -- -0.27060 -0.26094 Alpha virt. eigenvalues -- -0.07001 -0.02777 -0.00476 0.01086 0.02160 Alpha virt. eigenvalues -- 0.02220 0.03669 0.04014 0.04347 0.05132 Alpha virt. eigenvalues -- 0.06600 0.06697 0.06852 0.08240 0.08449 Alpha virt. eigenvalues -- 0.09913 0.10190 0.11284 0.11533 0.13299 Alpha virt. eigenvalues -- 0.13314 0.14214 0.14380 0.15083 0.16177 Alpha virt. eigenvalues -- 0.16327 0.16588 0.16866 0.17926 0.18771 Alpha virt. eigenvalues -- 0.19344 0.19608 0.20794 0.21092 0.21215 Alpha virt. eigenvalues -- 0.21972 0.22297 0.23131 0.23638 0.24321 Alpha virt. eigenvalues -- 0.24876 0.25273 0.26256 0.27813 0.28293 Alpha virt. eigenvalues -- 0.29698 0.29905 0.31175 0.32040 0.32898 Alpha virt. eigenvalues -- 0.33221 0.35456 0.37790 0.40819 0.41410 Alpha virt. eigenvalues -- 0.43824 0.45929 0.45990 0.47602 0.49876 Alpha virt. eigenvalues -- 0.50282 0.50921 0.51810 0.51996 0.52695 Alpha virt. eigenvalues -- 0.52960 0.54609 0.54625 0.55385 0.58441 Alpha virt. eigenvalues -- 0.59321 0.59786 0.60089 0.61878 0.61942 Alpha virt. eigenvalues -- 0.63253 0.64136 0.64537 0.66123 0.67929 Alpha virt. eigenvalues -- 0.68771 0.69293 0.70319 0.71205 0.72079 Alpha virt. eigenvalues -- 0.74196 0.74639 0.75615 0.77009 0.78208 Alpha virt. eigenvalues -- 0.78767 0.80189 0.81403 0.82646 0.82813 Alpha virt. eigenvalues -- 0.83441 0.84625 0.85293 0.85794 0.89980 Alpha virt. eigenvalues -- 0.96864 0.98795 0.99924 0.99948 1.03705 Alpha virt. eigenvalues -- 1.04973 1.07934 1.10869 1.11239 1.13942 Alpha virt. eigenvalues -- 1.14063 1.14938 1.16027 1.16635 1.20240 Alpha virt. eigenvalues -- 1.20873 1.23139 1.24890 1.27727 1.29612 Alpha virt. eigenvalues -- 1.29840 1.31017 1.32148 1.32794 1.33055 Alpha virt. eigenvalues -- 1.33704 1.35360 1.40131 1.44328 1.47558 Alpha virt. eigenvalues -- 1.49241 1.49551 1.53390 1.55650 1.56593 Alpha virt. eigenvalues -- 1.60942 1.62802 1.63220 1.66737 1.69071 Alpha virt. eigenvalues -- 1.70811 1.73141 1.77212 1.78981 1.80733 Alpha virt. eigenvalues -- 1.84061 1.92306 1.93471 1.96907 1.97763 Alpha virt. eigenvalues -- 2.01617 2.04676 2.15958 2.17650 2.21975 Alpha virt. eigenvalues -- 2.23317 2.24336 2.32578 2.33412 2.34746 Alpha virt. eigenvalues -- 2.37436 2.40163 2.48571 2.55871 2.59773 Alpha virt. eigenvalues -- 2.61701 2.63663 2.64646 2.64654 2.66128 Alpha virt. eigenvalues -- 2.71559 2.73725 2.75001 2.76132 2.76907 Alpha virt. eigenvalues -- 2.79806 2.82662 2.82945 2.83156 2.86704 Alpha virt. eigenvalues -- 2.92651 2.94808 2.98202 3.04096 3.05400 Alpha virt. eigenvalues -- 3.09375 3.09805 3.11968 3.12109 3.17138 Alpha virt. eigenvalues -- 3.19398 3.19821 3.26249 3.27482 3.28037 Alpha virt. eigenvalues -- 3.28631 3.30118 3.32442 3.35390 3.35654 Alpha virt. eigenvalues -- 3.36572 3.38654 3.42573 3.44228 3.46246 Alpha virt. eigenvalues -- 3.46474 3.48048 3.53691 3.54352 3.55764 Alpha virt. eigenvalues -- 3.56663 3.59031 3.60517 3.61201 3.63220 Alpha virt. eigenvalues -- 3.64487 3.66375 3.68690 3.72012 3.74424 Alpha virt. eigenvalues -- 3.75161 3.76718 3.80843 3.86198 3.87878 Alpha virt. eigenvalues -- 3.90874 3.92106 3.93678 3.96610 4.03508 Alpha virt. eigenvalues -- 4.07664 4.09929 4.15484 4.19249 4.29716 Alpha virt. eigenvalues -- 4.38432 4.53066 4.58272 4.65874 4.82069 Alpha virt. eigenvalues -- 4.91349 5.07871 5.29081 5.39809 6.05080 Alpha virt. eigenvalues -- 6.81614 6.87441 7.05244 7.24788 7.29687 Alpha virt. eigenvalues -- 23.66320 23.93221 23.98712 24.00597 24.07835 Alpha virt. eigenvalues -- 24.11532 24.15843 24.18472 50.04862 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.573963 -0.088545 -0.036388 -0.013382 -0.001473 -0.011411 2 C -0.088545 5.626965 -0.518468 0.471730 0.058520 0.002628 3 C -0.036388 -0.518468 6.276907 -0.315362 0.135356 -0.392909 4 C -0.013382 0.471730 -0.315362 7.028291 -0.034227 0.344998 5 C -0.001473 0.058520 0.135356 -0.034227 5.532751 0.220178 6 C -0.011411 0.002628 -0.392909 0.344998 0.220178 5.158272 7 C 0.002407 0.048090 0.005629 -0.320940 0.223446 0.262642 8 C -0.112786 -0.132762 0.154057 -0.616928 -0.211458 0.147582 9 H 0.005498 -0.004557 -0.076325 0.009893 -0.008694 0.029287 10 H -0.000062 0.001679 0.022179 -0.010153 0.025764 -0.074535 11 H 0.000157 0.000469 -0.000369 0.028386 -0.070345 0.428949 12 H 0.001800 -0.000908 0.029817 -0.049109 0.410868 -0.071173 13 H -0.016599 0.020950 -0.097341 0.399727 -0.022338 0.024678 14 O -0.009926 0.282855 -0.087283 -0.150849 0.001917 -0.006467 15 H 0.437498 -0.047272 -0.004646 -0.005992 0.000015 -0.000404 16 H 0.390666 -0.031820 -0.002393 -0.006506 0.008447 0.000264 17 H 0.390666 -0.031820 -0.002393 -0.006506 0.008447 0.000264 7 8 9 10 11 12 1 C 0.002407 -0.112786 0.005498 -0.000062 0.000157 0.001800 2 C 0.048090 -0.132762 -0.004557 0.001679 0.000469 -0.000908 3 C 0.005629 0.154057 -0.076325 0.022179 -0.000369 0.029817 4 C -0.320940 -0.616928 0.009893 -0.010153 0.028386 -0.049109 5 C 0.223446 -0.211458 -0.008694 0.025764 -0.070345 0.410868 6 C 0.262642 0.147582 0.029287 -0.074535 0.428949 -0.071173 7 C 5.521758 0.091339 -0.085015 0.444681 -0.074552 0.019195 8 C 0.091339 6.059528 0.468637 -0.072428 0.024067 -0.002763 9 H -0.085015 0.468637 0.531475 -0.005446 -0.000338 0.000092 10 H 0.444681 -0.072428 -0.005446 0.583645 -0.005651 -0.000394 11 H -0.074552 0.024067 -0.000338 -0.005651 0.584919 -0.005611 12 H 0.019195 -0.002763 0.000092 -0.000394 -0.005611 0.586263 13 H -0.002073 0.018954 -0.000378 0.000116 -0.000414 -0.005947 14 O 0.049517 0.091361 0.008072 0.000203 0.000006 0.000022 15 H 0.001580 -0.000814 -0.000023 0.000000 0.000000 -0.000001 16 H -0.000047 0.006443 0.000005 0.000000 0.000000 -0.000004 17 H -0.000047 0.006443 0.000005 0.000000 0.000000 -0.000004 13 14 15 16 17 1 C -0.016599 -0.009926 0.437498 0.390666 0.390666 2 C 0.020950 0.282855 -0.047272 -0.031820 -0.031820 3 C -0.097341 -0.087283 -0.004646 -0.002393 -0.002393 4 C 0.399727 -0.150849 -0.005992 -0.006506 -0.006506 5 C -0.022338 0.001917 0.000015 0.008447 0.008447 6 C 0.024678 -0.006467 -0.000404 0.000264 0.000264 7 C -0.002073 0.049517 0.001580 -0.000047 -0.000047 8 C 0.018954 0.091361 -0.000814 0.006443 0.006443 9 H -0.000378 0.008072 -0.000023 0.000005 0.000005 10 H 0.000116 0.000203 0.000000 0.000000 0.000000 11 H -0.000414 0.000006 0.000000 0.000000 0.000000 12 H -0.005947 0.000022 -0.000001 -0.000004 -0.000004 13 H 0.586222 0.000351 0.000128 -0.000840 -0.000840 14 O 0.000351 8.273760 0.004146 0.002321 0.002321 15 H 0.000128 0.004146 0.507731 -0.021554 -0.021554 16 H -0.000840 0.002321 -0.021554 0.550376 -0.034443 17 H -0.000840 0.002321 -0.021554 -0.034443 0.550376 Mulliken charges: 1 1 C -0.512082 2 C 0.342265 3 C 0.909934 4 C -0.753071 5 C -0.277170 6 C -0.062844 7 C -0.187609 8 C 0.081528 9 H 0.127814 10 H 0.090404 11 H 0.090326 12 H 0.087857 13 H 0.095643 14 O -0.462326 15 H 0.151163 16 H 0.139085 17 H 0.139085 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.082749 2 C 0.342265 3 C 0.909934 4 C -0.657429 5 C -0.189313 6 C 0.027482 7 C -0.097206 8 C 0.209342 14 O -0.462326 APT charges: 1 1 C -0.118015 2 C 1.000721 3 C -0.279649 4 C 0.004046 5 C -0.077200 6 C 0.012474 7 C -0.060912 8 C -0.007873 9 H 0.081167 10 H 0.032033 11 H 0.036729 12 H 0.032123 13 H 0.047233 14 O -0.754481 15 H 0.019458 16 H 0.016073 17 H 0.016073 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.066411 2 C 1.000721 3 C -0.279649 4 C 0.051279 5 C -0.045078 6 C 0.049203 7 C -0.028878 8 C 0.073294 14 O -0.754481 Electronic spatial extent (au): = 1234.6397 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8949 Y= -2.5826 Z= 0.0000 Tot= 3.2032 Quadrupole moment (field-independent basis, Debye-Ang): XX= -47.8525 YY= -55.2857 ZZ= -55.7939 XY= 5.6962 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1249 YY= -2.3084 ZZ= -2.8165 XY= 5.6962 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.5823 YYY= -27.0043 ZZZ= 0.0000 XYY= 11.4941 XXY= -1.7429 XXZ= 0.0000 XZZ= 1.7147 YZZ= 9.4181 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -469.3934 YYYY= -1105.6760 ZZZZ= -70.3053 XXXY= -95.7354 XXXZ= 0.0000 YYYX= -60.7686 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -255.4565 XXZZ= -98.6176 YYZZ= -208.5974 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -34.6535 N-N= 4.016721474205D+02 E-N=-1.699367190229D+03 KE= 3.834018202690D+02 Symmetry A' KE= 3.712616677473D+02 Symmetry A" KE= 1.214015252170D+01 Exact polarizability: 104.373 5.498 127.178 0.000 0.000 57.469 Approx polarizability: 171.474 -5.514 194.562 0.000 0.000 90.158 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0010 -0.0009 -0.0005 7.1913 8.7850 12.7908 Low frequencies --- 54.4968 147.8758 152.7440 Diagonal vibrational polarizability: 3.2773878 10.0613846 40.1572322 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 -- 54.2621 147.8707 152.7346 Red. masses -- 4.0458 1.0307 4.4399 Frc consts -- 0.0070 0.0133 0.0610 IR Inten -- 3.8495 0.0122 0.0013 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.28 0.00 0.00 0.00 0.00 0.00 -0.12 2 6 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.04 3 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.28 4 6 0.00 0.00 -0.15 0.00 0.00 0.02 0.00 0.00 0.23 5 6 0.00 0.00 -0.15 0.00 0.00 0.01 0.00 0.00 -0.06 6 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.25 7 6 0.00 0.00 0.17 0.00 0.00 0.00 0.00 0.00 -0.04 8 6 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.23 9 1 0.00 0.00 0.24 0.00 0.00 -0.01 0.00 0.00 0.30 10 1 0.00 0.00 0.30 0.00 0.00 -0.01 0.00 0.00 -0.14 11 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.55 12 1 0.00 0.00 -0.28 0.00 0.00 0.01 0.00 0.00 -0.17 13 1 0.00 0.00 -0.27 0.00 0.00 0.02 0.00 0.00 0.31 14 8 0.00 0.00 -0.27 0.00 0.00 -0.03 0.00 0.00 -0.17 15 1 0.00 0.00 0.34 0.00 0.00 0.54 0.00 0.00 -0.29 16 1 -0.17 -0.05 0.37 0.22 -0.45 -0.32 0.08 0.13 -0.13 17 1 0.17 0.05 0.37 -0.22 0.45 -0.32 -0.08 -0.13 -0.13 4 5 6 A' A' A" Frequencies -- 217.1493 364.9087 412.8729 Red. masses -- 3.8822 4.5532 2.8638 Frc consts -- 0.1079 0.3572 0.2876 IR Inten -- 5.2701 0.6982 0.0040 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.27 0.00 0.05 0.29 0.00 0.00 0.00 -0.01 2 6 0.05 -0.02 0.00 0.07 0.09 0.00 0.00 0.00 0.04 3 6 0.17 -0.05 0.00 -0.07 0.00 0.00 0.00 0.00 0.03 4 6 0.09 -0.14 0.00 -0.11 -0.07 0.00 0.00 0.00 0.18 5 6 -0.07 -0.11 0.00 -0.06 -0.10 0.00 0.00 0.00 -0.22 6 6 -0.12 0.02 0.00 -0.03 -0.20 0.00 0.00 0.00 0.03 7 6 -0.02 0.12 0.00 -0.01 -0.18 0.00 0.00 0.00 0.18 8 6 0.13 0.07 0.00 -0.05 -0.14 0.00 0.00 0.00 -0.23 9 1 0.22 0.16 0.00 -0.14 -0.23 0.00 0.00 0.00 -0.50 10 1 -0.06 0.23 0.00 -0.02 -0.18 0.00 0.00 0.00 0.40 11 1 -0.22 0.04 0.00 0.01 -0.20 0.00 0.00 0.00 0.07 12 1 -0.16 -0.21 0.00 0.00 -0.04 0.00 0.00 0.00 -0.47 13 1 0.13 -0.24 0.00 -0.10 -0.08 0.00 0.00 0.00 0.43 14 8 -0.10 -0.18 0.00 0.17 0.20 0.00 0.00 0.00 -0.01 15 1 -0.29 0.27 0.00 -0.23 0.29 0.00 0.00 0.00 -0.05 16 1 0.01 0.37 0.00 0.14 0.43 0.00 0.05 0.04 -0.02 17 1 0.01 0.37 0.00 0.14 0.43 0.00 -0.05 -0.04 -0.02 7 8 9 A" A' A' Frequencies -- 428.9443 465.2937 596.5216 Red. masses -- 3.2965 4.5144 4.3448 Frc consts -- 0.3574 0.5758 0.9109 IR Inten -- 0.3389 0.7882 25.1139 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.11 -0.10 0.00 0.30 0.05 0.00 2 6 0.00 0.00 0.20 -0.14 0.20 0.00 0.07 0.18 0.00 3 6 0.00 0.00 0.25 0.14 0.04 0.00 0.01 0.14 0.00 4 6 0.00 0.00 -0.13 0.08 -0.13 0.00 -0.11 0.07 0.00 5 6 0.00 0.00 -0.09 -0.04 -0.14 0.00 -0.10 0.05 0.00 6 6 0.00 0.00 0.21 -0.05 -0.11 0.00 -0.03 -0.13 0.00 7 6 0.00 0.00 -0.16 0.08 0.00 0.00 0.03 -0.07 0.00 8 6 0.00 0.00 -0.05 0.19 -0.01 0.00 0.04 -0.04 0.00 9 1 0.00 0.00 -0.21 0.20 0.00 0.00 -0.07 -0.15 0.00 10 1 0.00 0.00 -0.40 0.03 0.15 0.00 0.00 0.02 0.00 11 1 0.00 0.00 0.45 -0.14 -0.10 0.00 0.03 -0.15 0.00 12 1 0.00 0.00 -0.24 -0.06 -0.17 0.00 -0.01 0.15 0.00 13 1 0.00 0.00 -0.39 0.13 -0.31 0.00 -0.08 -0.04 0.00 14 8 0.00 0.00 -0.08 -0.11 0.27 0.00 -0.22 -0.15 0.00 15 1 0.00 0.00 -0.21 0.33 -0.10 0.00 0.72 0.05 0.00 16 1 0.20 0.13 -0.09 -0.25 -0.34 -0.01 0.18 -0.16 -0.01 17 1 -0.20 -0.13 -0.09 -0.25 -0.34 0.01 0.18 -0.16 0.01 10 11 12 A" A' A" Frequencies -- 602.4241 634.2314 703.0373 Red. masses -- 2.3904 6.4070 1.8154 Frc consts -- 0.5111 1.5184 0.5287 IR Inten -- 12.3743 0.9562 39.0638 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.26 -0.01 -0.02 0.00 0.00 0.00 -0.01 3 6 0.00 0.00 -0.13 0.14 -0.04 0.00 0.00 0.00 0.11 4 6 0.00 0.00 -0.07 0.27 0.18 0.00 0.00 0.00 -0.08 5 6 0.00 0.00 0.08 -0.17 0.29 0.00 0.00 0.00 0.15 6 6 0.00 0.00 -0.10 -0.14 0.05 0.00 0.00 0.00 -0.07 7 6 0.00 0.00 0.07 -0.29 -0.19 0.00 0.00 0.00 0.14 8 6 0.00 0.00 -0.05 0.16 -0.27 0.00 0.00 0.00 -0.09 9 1 0.00 0.00 0.16 0.28 -0.14 0.00 0.00 0.00 -0.49 10 1 0.00 0.00 0.33 -0.34 -0.04 0.00 0.00 0.00 -0.15 11 1 0.00 0.00 -0.06 0.27 -0.04 0.00 0.00 0.00 -0.59 12 1 0.00 0.00 0.34 -0.30 0.15 0.00 0.00 0.00 -0.17 13 1 0.00 0.00 0.12 0.32 0.01 0.00 0.00 0.00 -0.53 14 8 0.00 0.00 -0.08 0.04 0.03 0.00 0.00 0.00 0.00 15 1 0.00 0.00 -0.29 -0.06 -0.01 0.00 0.00 0.00 0.01 16 1 0.44 0.21 -0.16 0.00 0.01 0.00 -0.03 -0.01 0.01 17 1 -0.44 -0.21 -0.16 0.00 0.01 0.00 0.03 0.01 0.01 13 14 15 A' A" A" Frequencies -- 742.0654 773.9324 861.1848 Red. masses -- 5.1357 1.7070 1.2489 Frc consts -- 1.6662 0.6024 0.5457 IR Inten -- 0.5482 35.7058 0.2272 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.09 0.00 0.00 0.00 0.03 0.00 0.00 0.00 2 6 -0.06 0.11 0.00 0.00 0.00 0.04 0.00 0.00 0.00 3 6 -0.04 -0.17 0.00 0.00 0.00 -0.18 0.00 0.00 0.01 4 6 0.18 -0.13 0.00 0.00 0.00 0.10 0.00 0.00 0.08 5 6 0.20 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.07 6 6 0.05 0.22 0.00 0.00 0.00 0.12 0.00 0.00 -0.02 7 6 -0.23 -0.03 0.00 0.00 0.00 -0.01 0.00 0.00 -0.08 8 6 -0.20 -0.03 0.00 0.00 0.00 0.08 0.00 0.00 -0.07 9 1 -0.08 0.11 0.00 0.00 0.00 -0.03 0.00 0.00 0.43 10 1 -0.14 -0.33 0.00 0.00 0.00 -0.51 0.00 0.00 0.56 11 1 0.04 0.22 0.00 0.00 0.00 -0.46 0.00 0.00 0.10 12 1 -0.01 -0.38 0.00 0.00 0.00 -0.60 0.00 0.00 -0.45 13 1 0.14 0.04 0.00 0.00 0.00 -0.14 0.00 0.00 -0.52 14 8 -0.12 0.08 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 15 1 0.48 0.09 0.00 0.00 0.00 -0.10 0.00 0.00 -0.01 16 1 0.13 -0.04 -0.01 0.17 0.07 -0.05 0.00 0.00 0.00 17 1 0.13 -0.04 0.01 -0.17 -0.07 -0.05 0.00 0.00 0.00 16 17 18 A" A' A" Frequencies -- 945.9389 956.9805 991.8241 Red. masses -- 1.3652 2.2103 1.3632 Frc consts -- 0.7197 1.1926 0.7901 IR Inten -- 2.2319 36.5688 0.2412 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.18 -0.09 0.00 0.00 0.00 -0.01 2 6 0.00 0.00 0.02 -0.16 -0.10 0.00 0.00 0.00 0.01 3 6 0.00 0.00 0.05 -0.03 -0.04 0.00 0.00 0.00 0.01 4 6 0.00 0.00 -0.11 0.01 0.01 0.00 0.00 0.00 0.08 5 6 0.00 0.00 0.04 -0.02 0.01 0.00 0.00 0.00 -0.11 6 6 0.00 0.00 0.10 -0.03 -0.01 0.00 0.00 0.00 0.07 7 6 0.00 0.00 -0.03 0.07 0.04 0.00 0.00 0.00 0.04 8 6 0.00 0.00 -0.07 0.06 -0.01 0.00 0.00 0.00 -0.09 9 1 0.00 0.00 0.44 0.07 -0.01 0.00 0.00 0.00 0.46 10 1 0.00 0.00 0.14 0.04 0.15 0.00 0.00 0.00 -0.18 11 1 0.00 0.00 -0.55 -0.10 0.01 0.00 0.00 0.00 -0.40 12 1 0.00 0.00 -0.23 -0.03 0.01 0.00 0.00 0.00 0.62 13 1 0.00 0.00 0.60 0.00 0.06 0.00 0.00 0.00 -0.43 14 8 0.00 0.00 0.00 -0.08 0.08 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.07 -0.46 -0.08 0.00 0.00 0.00 0.01 16 1 -0.12 -0.04 0.03 0.41 0.39 0.05 -0.03 -0.01 0.01 17 1 0.12 0.04 0.03 0.41 0.39 -0.05 0.03 0.01 0.01 19 20 21 A" A' A' Frequencies -- 1009.5271 1020.2532 1046.0167 Red. masses -- 1.3197 6.1935 2.4361 Frc consts -- 0.7924 3.7984 1.5704 IR Inten -- 0.2641 0.7828 6.0817 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.00 0.03 0.00 0.00 0.04 0.00 2 6 0.00 0.00 -0.02 0.00 0.01 0.00 -0.01 -0.01 0.00 3 6 0.00 0.00 0.00 -0.01 -0.03 0.00 -0.02 -0.05 0.00 4 6 0.00 0.00 0.00 -0.37 -0.12 0.00 0.08 -0.05 0.00 5 6 0.00 0.00 -0.04 0.01 -0.01 0.00 -0.19 0.08 0.00 6 6 0.00 0.00 0.08 0.08 0.39 0.00 0.02 0.11 0.00 7 6 0.00 0.00 -0.11 0.00 -0.01 0.00 0.22 -0.01 0.00 8 6 0.00 0.00 0.08 0.29 -0.26 0.00 -0.09 -0.02 0.00 9 1 0.00 0.00 -0.52 0.31 -0.27 0.00 -0.34 -0.28 0.00 10 1 0.00 0.00 0.63 0.02 -0.03 0.00 0.34 -0.34 0.00 11 1 0.00 0.00 -0.46 0.07 0.41 0.00 0.00 0.13 0.00 12 1 0.00 0.00 0.26 -0.03 -0.02 0.00 -0.45 -0.18 0.00 13 1 0.00 0.00 -0.07 -0.41 -0.06 0.00 0.17 -0.35 0.00 14 8 0.00 0.00 0.01 0.01 0.00 0.00 0.01 0.01 0.00 15 1 0.00 0.00 -0.05 0.08 0.03 0.00 0.15 0.04 0.00 16 1 0.09 0.03 -0.02 -0.03 -0.04 -0.01 -0.03 -0.06 -0.02 17 1 -0.09 -0.03 -0.02 -0.03 -0.04 0.01 -0.03 -0.06 0.02 22 23 24 A" A' A' Frequencies -- 1048.3322 1093.0193 1106.1027 Red. masses -- 1.9004 2.2826 1.5573 Frc consts -- 1.2305 1.6067 1.1226 IR Inten -- 0.6878 1.5424 5.5848 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.16 -0.02 -0.14 0.00 0.01 -0.03 0.00 2 6 0.00 0.00 -0.21 0.10 0.10 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.08 0.05 0.23 0.00 0.05 0.00 0.00 4 6 0.00 0.00 -0.03 0.03 0.00 0.00 -0.06 -0.10 0.00 5 6 0.00 0.00 0.00 0.03 -0.09 0.00 -0.05 0.07 0.00 6 6 0.00 0.00 0.00 0.01 0.07 0.00 0.08 -0.01 0.00 7 6 0.00 0.00 0.01 -0.05 -0.05 0.00 -0.06 -0.05 0.00 8 6 0.00 0.00 -0.04 -0.03 -0.03 0.00 -0.02 0.11 0.00 9 1 0.00 0.00 0.22 -0.33 -0.33 0.00 0.26 0.41 0.00 10 1 0.00 0.00 -0.08 0.00 -0.21 0.00 0.02 -0.32 0.00 11 1 0.00 0.00 0.01 -0.05 0.08 0.00 0.53 -0.10 0.00 12 1 0.00 0.00 -0.03 -0.14 -0.28 0.00 0.07 0.21 0.00 13 1 0.00 0.00 0.14 0.10 -0.20 0.00 0.05 -0.47 0.00 14 8 0.00 0.00 0.04 -0.03 -0.03 0.00 -0.02 0.02 0.00 15 1 0.00 0.00 -0.33 -0.59 -0.13 0.00 -0.16 -0.03 0.00 16 1 0.57 0.15 -0.14 0.08 0.20 0.07 0.05 0.07 0.02 17 1 -0.57 -0.15 -0.14 0.08 0.20 -0.07 0.05 0.07 -0.02 25 26 27 A' A' A' Frequencies -- 1185.3296 1202.2039 1273.6785 Red. masses -- 1.1366 1.1545 3.6320 Frc consts -- 0.9409 0.9831 3.4715 IR Inten -- 0.7696 15.8867 177.4870 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.11 0.00 2 6 -0.01 -0.01 0.00 -0.02 -0.02 0.00 -0.21 -0.27 0.00 3 6 0.00 -0.01 0.00 0.01 0.01 0.00 0.01 0.28 0.00 4 6 -0.01 0.00 0.00 0.01 -0.07 0.00 0.00 0.04 0.00 5 6 -0.03 -0.03 0.00 0.04 0.05 0.00 0.04 -0.08 0.00 6 6 0.07 -0.02 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 7 6 -0.02 0.06 0.00 -0.02 0.04 0.00 -0.06 -0.06 0.00 8 6 -0.01 -0.01 0.00 -0.03 -0.03 0.00 0.06 0.06 0.00 9 1 -0.16 -0.17 0.00 -0.32 -0.35 0.00 -0.01 -0.01 0.00 10 1 -0.17 0.52 0.00 -0.13 0.37 0.00 0.01 -0.30 0.00 11 1 0.67 -0.14 0.00 -0.06 0.02 0.00 0.07 -0.01 0.00 12 1 -0.27 -0.29 0.00 0.39 0.43 0.00 -0.16 -0.31 0.00 13 1 -0.04 0.09 0.00 0.15 -0.50 0.00 0.12 -0.35 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.06 0.00 0.00 15 1 0.02 0.00 0.00 0.03 0.01 0.00 0.54 0.11 0.00 16 1 0.00 0.00 0.00 0.01 -0.02 -0.01 0.13 -0.12 -0.15 17 1 0.00 0.00 0.00 0.01 -0.02 0.01 0.13 -0.12 0.15 28 29 30 A' A' A' Frequencies -- 1332.6504 1354.7241 1388.2085 Red. masses -- 4.3005 1.5269 1.3169 Frc consts -- 4.4999 1.6511 1.4953 IR Inten -- 7.6428 1.8998 47.2652 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 0.03 0.01 0.00 0.14 0.05 0.00 2 6 -0.04 -0.05 0.00 0.01 0.01 0.00 -0.04 -0.04 0.00 3 6 0.33 -0.06 0.00 -0.06 0.01 0.00 0.02 0.01 0.00 4 6 -0.08 0.15 0.00 -0.01 0.11 0.00 0.00 0.00 0.00 5 6 -0.16 -0.15 0.00 -0.01 -0.04 0.00 0.00 -0.01 0.00 6 6 0.17 -0.03 0.00 0.10 -0.02 0.00 -0.01 0.00 0.00 7 6 -0.09 0.19 0.00 0.01 0.04 0.00 -0.01 0.01 0.00 8 6 -0.12 -0.10 0.00 -0.06 -0.11 0.00 0.02 0.02 0.00 9 1 -0.19 -0.18 0.00 0.40 0.38 0.00 -0.08 -0.08 0.00 10 1 0.13 -0.50 0.00 -0.07 0.30 0.00 0.03 -0.12 0.00 11 1 -0.16 0.04 0.00 -0.31 0.07 0.00 0.07 -0.02 0.00 12 1 0.30 0.37 0.00 -0.14 -0.18 0.00 0.04 0.04 0.00 13 1 -0.11 0.23 0.00 0.20 -0.56 0.00 -0.02 0.07 0.00 14 8 -0.01 0.04 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 15 1 0.15 -0.01 0.00 -0.13 0.01 0.00 -0.47 0.04 0.00 16 1 0.10 0.05 -0.04 -0.09 -0.05 0.04 -0.48 -0.24 0.24 17 1 0.10 0.05 0.04 -0.09 -0.05 -0.04 -0.48 -0.24 -0.24 31 32 33 A' A" A' Frequencies -- 1469.6873 1480.3422 1483.6226 Red. masses -- 1.0598 1.0469 2.1712 Frc consts -- 1.3487 1.3517 2.8158 IR Inten -- 12.1301 10.8324 16.3191 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.00 0.00 -0.06 -0.01 0.00 0.00 2 6 -0.02 0.00 0.00 0.00 0.00 -0.02 0.01 0.04 0.00 3 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.16 0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.07 0.00 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.14 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.12 0.03 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.14 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.09 0.00 9 1 0.02 0.01 0.00 0.00 0.00 0.00 0.18 0.03 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.21 -0.37 0.00 11 1 0.02 0.00 0.00 0.00 0.00 0.00 0.63 -0.13 0.00 12 1 0.02 0.02 0.00 0.00 0.00 0.00 0.37 0.28 0.00 13 1 0.01 -0.02 0.00 0.00 0.00 -0.01 0.15 -0.12 0.00 14 8 0.02 -0.02 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 15 1 0.45 -0.04 0.00 0.00 0.00 0.72 -0.01 0.00 0.00 16 1 -0.28 0.43 0.36 0.15 0.46 0.06 0.05 -0.02 -0.05 17 1 -0.28 0.43 -0.36 -0.15 -0.46 0.06 0.05 -0.02 0.05 34 35 36 A' A' A' Frequencies -- 1526.0320 1618.0542 1636.5599 Red. masses -- 2.1296 5.2330 5.3008 Frc consts -- 2.9219 8.0721 8.3648 IR Inten -- 0.4778 9.5045 23.3822 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 2 6 -0.01 -0.04 0.00 -0.03 0.06 0.00 0.03 -0.05 0.00 3 6 0.04 0.13 0.00 -0.27 0.06 0.00 0.01 0.19 0.00 4 6 0.07 -0.09 0.00 0.16 -0.13 0.00 0.03 -0.30 0.00 5 6 -0.11 -0.08 0.00 -0.23 -0.03 0.00 0.11 0.24 0.00 6 6 0.00 0.10 0.00 0.35 -0.06 0.00 -0.01 -0.14 0.00 7 6 0.09 -0.13 0.00 -0.18 0.06 0.00 -0.02 0.30 0.00 8 6 -0.12 -0.05 0.00 0.19 0.08 0.00 -0.11 -0.26 0.00 9 1 0.26 0.36 0.00 -0.11 -0.26 0.00 0.33 0.19 0.00 10 1 -0.10 0.48 0.00 -0.13 -0.15 0.00 0.19 -0.34 0.00 11 1 0.06 0.11 0.00 -0.52 0.14 0.00 -0.06 -0.15 0.00 12 1 0.28 0.38 0.00 0.03 0.29 0.00 -0.29 -0.18 0.00 13 1 -0.09 0.47 0.00 0.02 0.35 0.00 -0.18 0.38 0.00 14 8 0.00 0.00 0.00 0.04 -0.05 0.00 -0.02 0.02 0.00 15 1 -0.01 0.01 0.00 -0.03 0.01 0.00 0.03 0.00 0.00 16 1 -0.01 -0.04 -0.01 0.03 -0.03 -0.03 -0.02 -0.01 0.01 17 1 -0.01 -0.04 0.01 0.03 -0.03 0.03 -0.02 -0.01 -0.01 37 38 39 A' A' A" Frequencies -- 1738.9264 3033.0416 3087.7152 Red. masses -- 10.5944 1.0376 1.0991 Frc consts -- 18.8751 5.6237 6.1740 IR Inten -- 203.6179 2.8395 6.9093 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.00 -0.05 0.00 0.00 0.00 0.00 0.09 2 6 0.57 -0.45 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.08 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.04 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.02 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.04 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.06 -0.05 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 14 8 -0.36 0.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.30 0.00 0.00 -0.01 0.38 0.00 0.00 0.00 0.02 16 1 -0.18 0.05 0.11 0.31 -0.22 0.53 -0.35 0.24 -0.56 17 1 -0.18 0.05 -0.11 0.31 -0.22 -0.53 0.35 -0.24 -0.56 40 41 42 A' A' A' Frequencies -- 3141.0758 3163.1779 3173.4799 Red. masses -- 1.1011 1.0859 1.0889 Frc consts -- 6.4007 6.4013 6.4610 IR Inten -- 11.0529 0.1233 7.8285 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.01 0.00 0.00 0.03 0.01 0.00 5 6 0.00 0.00 0.00 -0.03 0.03 0.00 -0.04 0.04 0.00 6 6 0.00 0.00 0.00 -0.01 -0.06 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.04 0.01 0.00 -0.05 -0.02 0.00 8 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 9 1 0.00 0.00 0.00 0.09 -0.08 0.00 -0.13 0.12 0.00 10 1 0.00 0.00 0.00 -0.48 -0.15 0.00 0.63 0.20 0.00 11 1 0.00 0.00 0.00 0.14 0.66 0.00 -0.01 -0.03 0.00 12 1 0.01 -0.01 0.00 0.36 -0.33 0.00 0.48 -0.44 0.00 13 1 -0.03 -0.01 0.00 -0.16 -0.05 0.00 -0.31 -0.09 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.93 0.00 0.00 0.01 0.00 0.00 0.01 0.00 16 1 0.12 -0.07 0.21 0.00 0.00 0.00 0.00 0.00 -0.01 17 1 0.12 -0.07 -0.21 0.00 0.00 0.00 0.00 0.00 0.01 43 44 45 A' A' A' Frequencies -- 3183.0209 3192.7999 3198.7787 Red. masses -- 1.0926 1.0939 1.0933 Frc consts -- 6.5222 6.5703 6.5913 IR Inten -- 16.1006 9.1144 5.2931 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 -0.01 0.00 -0.07 -0.02 0.00 0.01 0.00 0.00 5 6 0.02 -0.01 0.00 -0.03 0.03 0.00 0.01 -0.01 0.00 6 6 -0.01 -0.06 0.00 0.01 0.02 0.00 0.00 -0.01 0.00 7 6 -0.04 -0.01 0.00 0.01 0.00 0.00 -0.03 -0.01 0.00 8 6 0.02 -0.01 0.00 -0.01 0.01 0.00 -0.06 0.06 0.00 9 1 -0.17 0.15 0.00 0.15 -0.14 0.00 0.68 -0.63 0.00 10 1 0.43 0.13 0.00 -0.07 -0.02 0.00 0.30 0.10 0.00 11 1 0.14 0.66 0.00 -0.06 -0.25 0.00 0.03 0.13 0.00 12 1 -0.19 0.16 0.00 0.37 -0.34 0.00 -0.08 0.07 0.00 13 1 0.45 0.14 0.00 0.76 0.24 0.00 -0.09 -0.03 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 1 0.01 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 17 1 0.01 0.00 -0.01 0.01 -0.01 -0.01 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 120.05751 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 486.680679 1484.209508 1959.718327 X 0.236629 0.971600 0.000000 Y 0.971600 -0.236629 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) 0.17797 0.05836 0.04420 Rotational constants (GHZ): 3.70827 1.21596 0.92092 Zero-point vibrational energy 360306.5 (Joules/Mol) 86.11531 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 78.07 212.75 219.75 312.43 525.02 (Kelvin) 594.03 617.15 669.45 858.26 866.75 912.52 1011.51 1067.67 1113.51 1239.05 1360.99 1376.88 1427.01 1452.48 1467.91 1504.98 1508.31 1572.61 1591.43 1705.42 1729.70 1832.54 1917.38 1949.14 1997.32 2114.55 2129.88 2134.60 2195.62 2328.02 2354.64 2501.92 4363.86 4442.53 4519.30 4551.10 4565.92 4579.65 4593.72 4602.32 Zero-point correction= 0.137233 (Hartree/Particle) Thermal correction to Energy= 0.145116 Thermal correction to Enthalpy= 0.146061 Thermal correction to Gibbs Free Energy= 0.104303 Sum of electronic and zero-point Energies= -384.874535 Sum of electronic and thermal Energies= -384.866652 Sum of electronic and thermal Enthalpies= -384.865708 Sum of electronic and thermal Free Energies= -384.907465 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.062 29.707 87.886 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.263 Rotational 0.889 2.981 28.739 Vibrational 89.284 23.745 18.884 Vibration 1 0.596 1.976 4.656 Vibration 2 0.617 1.905 2.699 Vibration 3 0.619 1.900 2.638 Vibration 4 0.646 1.815 1.983 Vibration 5 0.738 1.544 1.101 Vibration 6 0.777 1.442 0.917 Vibration 7 0.790 1.407 0.862 Vibration 8 0.823 1.327 0.751 Vibration 9 0.954 1.039 0.456 Vibration 10 0.961 1.027 0.446 Q Log10(Q) Ln(Q) Total Bot 0.105675D-47 -47.976026 -110.468882 Total V=0 0.140236D+16 15.146861 34.876936 Vib (Bot) 0.479868D-61 -61.318878 -141.191935 Vib (Bot) 1 0.380807D+01 0.580705 1.337123 Vib (Bot) 2 0.137210D+01 0.137384 0.316339 Vib (Bot) 3 0.132653D+01 0.122718 0.282569 Vib (Bot) 4 0.911994D+00 -0.040008 -0.092122 Vib (Bot) 5 0.500643D+00 -0.300472 -0.691863 Vib (Bot) 6 0.427592D+00 -0.368970 -0.849586 Vib (Bot) 7 0.406538D+00 -0.390899 -0.900078 Vib (Bot) 8 0.363945D+00 -0.438964 -1.010752 Vib (Bot) 9 0.251213D+00 -0.599959 -1.381456 Vib (Bot) 10 0.247247D+00 -0.606870 -1.397369 Vib (V=0) 0.636808D+02 1.804009 4.153884 Vib (V=0) 1 0.434076D+01 0.637566 1.468049 Vib (V=0) 2 0.196036D+01 0.292335 0.673127 Vib (V=0) 3 0.191764D+01 0.282766 0.651093 Vib (V=0) 4 0.154006D+01 0.187539 0.431824 Vib (V=0) 5 0.120756D+01 0.081909 0.188603 Vib (V=0) 6 0.115790D+01 0.063672 0.146610 Vib (V=0) 7 0.114442D+01 0.058584 0.134895 Vib (V=0) 8 0.111843D+01 0.048609 0.111926 Vib (V=0) 9 0.105956D+01 0.025126 0.057854 Vib (V=0) 10 0.105779D+01 0.024400 0.056183 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.517058D+08 7.713539 17.761080 Rotational 0.425905D+06 5.629313 12.961972 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000213162 0.000000000 -0.000018107 2 6 -0.000156230 0.000000000 0.000063300 3 6 0.000086746 0.000000000 0.000024838 4 6 -0.000184040 0.000000000 -0.000032147 5 6 0.000114686 0.000000000 0.000045761 6 6 0.000041718 0.000000000 0.000013733 7 6 0.000053106 0.000000000 0.000107397 8 6 -0.000117143 0.000000000 -0.000156922 9 1 0.000043010 0.000000000 0.000042946 10 1 -0.000028957 0.000000000 -0.000028179 11 1 -0.000022750 0.000000000 -0.000007844 12 1 -0.000033011 0.000000000 0.000001740 13 1 0.000029456 0.000000000 0.000017623 14 8 0.000097267 0.000000000 -0.000044623 15 1 -0.000015748 0.000000000 -0.000026971 16 1 -0.000060635 -0.000019396 -0.000001273 17 1 -0.000060635 0.000019396 -0.000001273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000213162 RMS 0.000065052 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000103637 RMS 0.000029818 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 --- 0.00128 0.00354 0.01523 0.01709 0.01759 Eigenvalues --- 0.02159 0.02352 0.02498 0.02692 0.02815 Eigenvalues --- 0.02831 0.03505 0.05492 0.05547 0.10891 Eigenvalues --- 0.11325 0.11700 0.12012 0.12406 0.12655 Eigenvalues --- 0.13063 0.13079 0.18720 0.19230 0.19662 Eigenvalues --- 0.20213 0.21438 0.25073 0.27981 0.31438 Eigenvalues --- 0.33029 0.33233 0.34191 0.34885 0.35476 Eigenvalues --- 0.35542 0.35751 0.36410 0.36622 0.41103 Eigenvalues --- 0.41449 0.45486 0.46004 0.50409 0.80896 Angle between quadratic step and forces= 41.14 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024110 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 1.17D-10 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86442 0.00003 0.00000 0.00018 0.00018 2.86460 R2 2.05544 0.00003 0.00000 0.00013 0.00013 2.05557 R3 2.06580 -0.00005 0.00000 -0.00017 -0.00017 2.06563 R4 2.06580 -0.00005 0.00000 -0.00017 -0.00017 2.06563 R5 2.83325 0.00001 0.00000 0.00010 0.00010 2.83335 R6 2.29757 -0.00010 0.00000 -0.00018 -0.00018 2.29739 R7 2.64235 -0.00007 0.00000 -0.00021 -0.00021 2.64213 R8 2.64451 -0.00004 0.00000 -0.00015 -0.00015 2.64436 R9 2.62746 0.00009 0.00000 0.00025 0.00025 2.62771 R10 2.04549 -0.00001 0.00000 -0.00004 -0.00004 2.04544 R11 2.62783 0.00000 0.00000 -0.00001 -0.00001 2.62782 R12 2.04740 -0.00003 0.00000 -0.00008 -0.00008 2.04731 R13 2.63371 0.00002 0.00000 0.00006 0.00006 2.63376 R14 2.04795 -0.00002 0.00000 -0.00006 -0.00006 2.04788 R15 2.61979 0.00009 0.00000 0.00023 0.00023 2.62002 R16 2.04761 -0.00003 0.00000 -0.00009 -0.00009 2.04752 R17 2.04547 -0.00002 0.00000 -0.00007 -0.00007 2.04540 A1 1.89740 -0.00001 0.00000 -0.00020 -0.00020 1.89719 A2 1.93591 0.00002 0.00000 0.00024 0.00024 1.93615 A3 1.93591 0.00002 0.00000 0.00024 0.00024 1.93615 A4 1.91011 -0.00003 0.00000 -0.00042 -0.00042 1.90969 A5 1.91011 -0.00003 0.00000 -0.00042 -0.00042 1.90969 A6 1.87420 0.00002 0.00000 0.00055 0.00055 1.87475 A7 2.07716 -0.00005 0.00000 -0.00024 -0.00024 2.07692 A8 2.10117 0.00004 0.00000 0.00018 0.00018 2.10135 A9 2.10486 0.00001 0.00000 0.00006 0.00006 2.10491 A10 2.13875 -0.00003 0.00000 -0.00011 -0.00011 2.13864 A11 2.06700 0.00003 0.00000 0.00014 0.00014 2.06714 A12 2.07743 0.00000 0.00000 -0.00003 -0.00003 2.07740 A13 2.10258 0.00002 0.00000 0.00007 0.00007 2.10265 A14 2.10043 0.00002 0.00000 0.00024 0.00024 2.10066 A15 2.08018 -0.00004 0.00000 -0.00031 -0.00031 2.07987 A16 2.09421 0.00000 0.00000 0.00001 0.00001 2.09422 A17 2.09267 -0.00002 0.00000 -0.00021 -0.00021 2.09246 A18 2.09630 0.00002 0.00000 0.00020 0.00020 2.09651 A19 2.09377 -0.00003 0.00000 -0.00011 -0.00011 2.09366 A20 2.09413 0.00001 0.00000 0.00004 0.00004 2.09417 A21 2.09529 0.00001 0.00000 0.00007 0.00007 2.09536 A22 2.09527 -0.00001 0.00000 0.00001 0.00001 2.09528 A23 2.09413 0.00003 0.00000 0.00023 0.00023 2.09436 A24 2.09378 -0.00002 0.00000 -0.00024 -0.00024 2.09355 A25 2.10311 0.00001 0.00000 0.00005 0.00005 2.10317 A26 2.06455 0.00006 0.00000 0.00058 0.00058 2.06512 A27 2.11552 -0.00007 0.00000 -0.00063 -0.00063 2.11489 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.04061 -0.00003 0.00000 -0.00050 -0.00050 -1.04111 D4 2.10098 -0.00003 0.00000 -0.00050 -0.00050 2.10048 D5 1.04061 0.00003 0.00000 0.00050 0.00050 1.04111 D6 -2.10098 0.00003 0.00000 0.00050 0.00050 -2.10048 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.001220 0.001800 YES RMS Displacement 0.000241 0.001200 YES Predicted change in Energy=-1.830838D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5158 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0877 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0932 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0932 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4993 -DE/DX = 0.0 ! ! R6 R(2,14) 1.2158 -DE/DX = -0.0001 ! ! R7 R(3,4) 1.3983 -DE/DX = -0.0001 ! ! R8 R(3,8) 1.3994 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3904 -DE/DX = 0.0001 ! ! R10 R(4,13) 1.0824 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3906 -DE/DX = 0.0 ! ! R12 R(5,12) 1.0834 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3937 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0837 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3863 -DE/DX = 0.0001 ! ! R16 R(7,10) 1.0835 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0824 -DE/DX = 0.0 ! ! A1 A(2,1,15) 108.7128 -DE/DX = 0.0 ! ! A2 A(2,1,16) 110.9193 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.9193 -DE/DX = 0.0 ! ! A4 A(15,1,16) 109.4413 -DE/DX = 0.0 ! ! A5 A(15,1,17) 109.4413 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.384 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.0126 -DE/DX = 0.0 ! ! A8 A(1,2,14) 120.3881 -DE/DX = 0.0 ! ! A9 A(3,2,14) 120.5993 -DE/DX = 0.0 ! ! A10 A(2,3,4) 122.5414 -DE/DX = 0.0 ! ! A11 A(2,3,8) 118.4306 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.028 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.4687 -DE/DX = 0.0 ! ! A14 A(3,4,13) 120.3456 -DE/DX = 0.0 ! ! A15 A(5,4,13) 119.1857 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.9896 -DE/DX = 0.0 ! ! A17 A(4,5,12) 119.9012 -DE/DX = 0.0 ! ! A18 A(6,5,12) 120.1092 -DE/DX = 0.0 ! ! A19 A(5,6,7) 119.9639 -DE/DX = 0.0 ! ! A20 A(5,6,11) 119.9846 -DE/DX = 0.0 ! ! A21 A(7,6,11) 120.0515 -DE/DX = 0.0 ! ! A22 A(6,7,8) 120.0502 -DE/DX = 0.0 ! ! A23 A(6,7,10) 119.985 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.9649 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.4995 -DE/DX = 0.0 ! ! A26 A(3,8,9) 118.29 -DE/DX = 0.0001 ! ! A27 A(7,8,9) 121.2105 -DE/DX = -0.0001 ! ! D1 D(15,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) 0.0 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -59.6225 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 120.3775 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 59.6225 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) -120.3775 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D9 D(14,2,3,4) 180.0 -DE/DX = 0.0 ! ! D10 D(14,2,3,8) 0.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,13) 0.0 -DE/DX = 0.0 ! ! D13 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(8,3,4,13) 180.0 -DE/DX = 0.0 ! ! D15 D(2,3,8,7) 180.0 -DE/DX = 0.0 ! ! D16 D(2,3,8,9) 0.0 -DE/DX = 0.0 ! ! D17 D(4,3,8,7) 0.0 -DE/DX = 0.0 ! ! D18 D(4,3,8,9) 180.0 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D20 D(3,4,5,12) 180.0 -DE/DX = 0.0 ! ! D21 D(13,4,5,6) 180.0 -DE/DX = 0.0 ! ! D22 D(13,4,5,12) 0.0 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D24 D(4,5,6,11) 180.0 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) 180.0 -DE/DX = 0.0 ! ! D26 D(12,5,6,11) 0.0 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D28 D(5,6,7,10) 180.0 -DE/DX = 0.0 ! ! D29 D(11,6,7,8) 180.0 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) 0.0 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D32 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D33 D(10,7,8,3) 180.0 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 127 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 09 at Wed Jul 31 19:09:57 2019.