Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/254418/Gau-18288.inp" -scrdir="/scratch/webmo-13362/254418/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 18289. 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 14-Apr-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---- C6H8 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. C -0.90891 1.24318 0. C -2.21032 1.10246 0. H -2.65069 0.10538 0. H -2.85364 1.98237 0. H -0.46854 2.24026 0. C 1.47505 0.44253 0. C 2.62558 0.78771 0. C 4.10063 1.23024 0. H 4.5963 0.84249 -0.88998 H 4.15333 2.31896 0. H 4.5963 0.84249 0.88998 H -0.20036 -0.59657 0.88998 H -0.20036 -0.59657 -0.88998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,7) 1.54 estimate D2E/DX2 ! ! R3 R(1,13) 1.09 estimate D2E/DX2 ! ! R4 R(1,14) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.309 estimate D2E/DX2 ! ! R6 R(2,6) 1.09 estimate D2E/DX2 ! ! R7 R(3,4) 1.09 estimate D2E/DX2 ! ! R8 R(3,5) 1.09 estimate D2E/DX2 ! ! R9 R(7,8) 1.2012 estimate D2E/DX2 ! ! R10 R(8,9) 1.54 estimate D2E/DX2 ! ! R11 R(9,10) 1.09 estimate D2E/DX2 ! ! R12 R(9,11) 1.09 estimate D2E/DX2 ! ! R13 R(9,12) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,13) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,14) 109.4712 estimate D2E/DX2 ! ! A4 A(7,1,13) 109.4712 estimate D2E/DX2 ! ! A5 A(7,1,14) 109.4712 estimate D2E/DX2 ! ! A6 A(13,1,14) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(1,2,6) 120.0 estimate D2E/DX2 ! ! A9 A(3,2,6) 120.0 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A11 A(2,3,5) 120.0 estimate D2E/DX2 ! ! A12 A(4,3,5) 120.0 estimate D2E/DX2 ! ! A13 A(8,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(8,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(8,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 L(1,7,8,6,-1) 180.0 estimate D2E/DX2 ! ! A20 L(7,8,9,6,-1) 180.0 estimate D2E/DX2 ! ! A21 L(1,7,8,6,-2) 180.0 estimate D2E/DX2 ! ! A22 L(7,8,9,6,-2) 180.0 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(7,1,2,6) 0.0 estimate D2E/DX2 ! ! D3 D(13,1,2,3) -60.0 estimate D2E/DX2 ! ! D4 D(13,1,2,6) 120.0 estimate D2E/DX2 ! ! D5 D(14,1,2,3) 60.0 estimate D2E/DX2 ! ! D6 D(14,1,2,6) -120.0 estimate D2E/DX2 ! ! D7 D(2,1,9,10) -120.0 estimate D2E/DX2 ! ! D8 D(2,1,9,11) 0.0 estimate D2E/DX2 ! ! D9 D(2,1,9,12) 120.0 estimate D2E/DX2 ! ! D10 D(13,1,9,10) 120.0 estimate D2E/DX2 ! ! D11 D(13,1,9,11) -120.0 estimate D2E/DX2 ! ! D12 D(13,1,9,12) 0.0 estimate D2E/DX2 ! ! D13 D(14,1,9,10) 0.0 estimate D2E/DX2 ! ! D14 D(14,1,9,11) 120.0 estimate D2E/DX2 ! ! D15 D(14,1,9,12) -120.0 estimate D2E/DX2 ! ! D16 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D17 D(1,2,3,5) 180.0 estimate D2E/DX2 ! ! D18 D(6,2,3,4) 180.0 estimate D2E/DX2 ! ! D19 D(6,2,3,5) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 -0.908905 1.243178 0.000000 3 6 0 -2.210320 1.102463 0.000000 4 1 0 -2.650688 0.105379 0.000000 5 1 0 -2.853637 1.982375 0.000000 6 1 0 -0.468538 2.240262 0.000000 7 6 0 1.475048 0.442532 0.000000 8 6 0 2.625585 0.787707 0.000000 9 6 0 4.100633 1.230238 0.000000 10 1 0 4.596295 0.842486 -0.889981 11 1 0 4.153334 2.318963 0.000000 12 1 0 4.596295 0.842486 0.889981 13 1 0 -0.200356 -0.596566 0.889981 14 1 0 -0.200356 -0.596566 -0.889981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.470008 1.309000 0.000000 4 H 2.652782 2.080479 1.090000 0.000000 5 H 3.474630 2.080479 1.090000 1.887935 0.000000 6 H 2.288733 1.090000 2.080479 3.052786 2.399000 7 C 1.540000 2.514809 3.743988 4.139489 4.594412 8 C 2.741200 3.563717 4.846138 5.320209 5.607950 9 C 4.281200 5.009555 6.312246 6.844387 6.994824 10 H 4.756866 5.591051 6.869474 7.338539 7.588998 11 H 4.756866 5.175286 6.478887 7.155045 7.015051 12 H 4.756866 5.591051 6.869474 7.338539 7.588998 13 H 1.090000 2.163046 2.778259 2.699800 3.805641 14 H 1.090000 2.163046 2.778259 2.699800 3.805641 6 7 8 9 10 6 H 0.000000 7 C 2.647519 0.000000 8 C 3.418115 1.201200 0.000000 9 C 4.679473 2.741200 1.540000 0.000000 10 H 5.329013 3.270201 2.163046 1.090000 0.000000 11 H 4.622542 3.270201 2.163046 1.090000 1.779963 12 H 5.329013 3.270201 2.163046 1.090000 1.779963 13 H 2.985227 2.163046 3.270201 4.756866 5.314790 14 H 2.985227 2.163046 3.270201 4.756866 5.007867 11 12 13 14 11 H 0.000000 12 H 1.779963 0.000000 13 H 5.314790 5.007867 0.000000 14 H 5.314790 5.314790 1.779963 0.000000 Stoichiometry C6H8 Framework group CS[SG(C6H4),X(H4)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.538464 -1.050507 0.000000 2 6 0 0.913462 -1.563840 0.000000 3 6 0 1.152654 -2.850801 0.000000 4 1 0 0.324168 -3.559116 0.000000 5 1 0 2.180316 -3.214134 0.000000 6 1 0 1.741948 -0.855526 0.000000 7 6 0 -0.538464 0.489493 0.000000 8 6 0 -0.538464 1.690693 0.000000 9 6 0 -0.538464 3.230693 0.000000 10 1 0 -1.052295 3.594026 0.889981 11 1 0 0.489198 3.594026 0.000000 12 1 0 -1.052295 3.594026 -0.889981 13 1 0 -1.052295 -1.413840 -0.889981 14 1 0 -1.052295 -1.413840 0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 17.9052024 1.2627253 1.1973879 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A' symmetry. There are 28 symmetry adapted cartesian basis functions of A" symmetry. There are 78 symmetry adapted basis functions of A' symmetry. There are 28 symmetry adapted basis functions of A" symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 188.2319352367 Hartrees. NAtoms= 14 NActive= 14 NUniq= 12 SFac= 1.36D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 106 RedAO= T EigKep= 3.41D-04 NBF= 78 28 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 78 28 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=24617572. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.355807885 A.U. after 14 cycles NFock= 14 Conv=0.19D-08 -V/T= 2.0106 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.21397 -10.20609 -10.18846 -10.17417 -10.17357 Alpha occ. eigenvalues -- -10.16958 -0.79911 -0.75554 -0.71307 -0.66223 Alpha occ. eigenvalues -- -0.55479 -0.48464 -0.44254 -0.43867 -0.42731 Alpha occ. eigenvalues -- -0.42178 -0.42139 -0.38803 -0.35107 -0.26349 Alpha occ. eigenvalues -- -0.24779 -0.24403 Alpha virt. eigenvalues -- 0.01971 0.07281 0.07943 0.11271 0.11784 Alpha virt. eigenvalues -- 0.12523 0.14906 0.17633 0.17950 0.18650 Alpha virt. eigenvalues -- 0.20479 0.20622 0.24613 0.28628 0.34396 Alpha virt. eigenvalues -- 0.41713 0.47377 0.50874 0.52822 0.55294 Alpha virt. eigenvalues -- 0.55858 0.59847 0.62007 0.64920 0.66776 Alpha virt. eigenvalues -- 0.67440 0.71666 0.73754 0.74616 0.76363 Alpha virt. eigenvalues -- 0.82688 0.84972 0.85529 0.86436 0.86955 Alpha virt. eigenvalues -- 0.88919 0.90525 0.91252 0.92744 0.94907 Alpha virt. eigenvalues -- 0.96418 1.05765 1.11802 1.16291 1.27714 Alpha virt. eigenvalues -- 1.34417 1.45708 1.47759 1.48313 1.56220 Alpha virt. eigenvalues -- 1.57519 1.61904 1.62432 1.69412 1.71220 Alpha virt. eigenvalues -- 1.76898 1.87508 1.91729 1.94680 1.94822 Alpha virt. eigenvalues -- 1.98959 2.00325 2.02892 2.12637 2.15330 Alpha virt. eigenvalues -- 2.19821 2.22447 2.24469 2.25955 2.26328 Alpha virt. eigenvalues -- 2.47320 2.50193 2.65883 2.73885 2.79206 Alpha virt. eigenvalues -- 2.83721 2.91835 3.45505 4.06606 4.10756 Alpha virt. eigenvalues -- 4.15359 4.30440 4.51866 4.73471 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135049 0.361979 -0.045071 -0.012506 0.005012 -0.054377 2 C 0.361979 4.819768 0.650776 -0.039507 -0.021779 0.378053 3 C -0.045071 0.650776 5.047035 0.368999 0.364164 -0.045910 4 H -0.012506 -0.039507 0.368999 0.578478 -0.039688 0.006171 5 H 0.005012 -0.021779 0.364164 -0.039688 0.562312 -0.008792 6 H -0.054377 0.378053 -0.045910 0.006171 -0.008792 0.568278 7 C 0.351331 -0.028711 0.003026 0.000913 -0.000194 0.001280 8 C -0.079460 0.001933 -0.000078 0.000043 -0.000007 0.002210 9 C 0.002411 0.000025 0.000001 0.000000 0.000000 -0.000006 10 H -0.000038 -0.000001 0.000000 0.000000 0.000000 0.000001 11 H 0.000017 0.000004 0.000000 0.000000 0.000000 -0.000008 12 H -0.000038 -0.000001 0.000000 0.000000 0.000000 0.000001 13 H 0.359179 -0.033801 -0.006674 0.002458 -0.000128 0.003098 14 H 0.359179 -0.033801 -0.006674 0.002458 -0.000128 0.003098 7 8 9 10 11 12 1 C 0.351331 -0.079460 0.002411 -0.000038 0.000017 -0.000038 2 C -0.028711 0.001933 0.000025 -0.000001 0.000004 -0.000001 3 C 0.003026 -0.000078 0.000001 0.000000 0.000000 0.000000 4 H 0.000913 0.000043 0.000000 0.000000 0.000000 0.000000 5 H -0.000194 -0.000007 0.000000 0.000000 0.000000 0.000000 6 H 0.001280 0.002210 -0.000006 0.000001 -0.000008 0.000001 7 C 4.986072 0.764987 -0.063788 0.000427 0.001478 0.000427 8 C 0.764987 5.070328 0.371811 -0.024831 -0.024683 -0.024831 9 C -0.063788 0.371811 5.120013 0.366196 0.365413 0.366196 10 H 0.000427 -0.024831 0.366196 0.537880 -0.029375 -0.029705 11 H 0.001478 -0.024683 0.365413 -0.029375 0.537493 -0.029375 12 H 0.000427 -0.024831 0.366196 -0.029705 -0.029375 0.537880 13 H -0.024783 0.000942 -0.000019 -0.000003 -0.000002 0.000014 14 H -0.024783 0.000942 -0.000019 0.000014 -0.000002 -0.000003 13 14 1 C 0.359179 0.359179 2 C -0.033801 -0.033801 3 C -0.006674 -0.006674 4 H 0.002458 0.002458 5 H -0.000128 -0.000128 6 H 0.003098 0.003098 7 C -0.024783 -0.024783 8 C 0.000942 0.000942 9 C -0.000019 -0.000019 10 H -0.000003 0.000014 11 H -0.000002 -0.000002 12 H 0.000014 -0.000003 13 H 0.549708 -0.033088 14 H -0.033088 0.549708 Mulliken charges: 1 1 C -0.382667 2 C -0.054938 3 C -0.329595 4 H 0.132180 5 H 0.139229 6 H 0.146904 7 C 0.032318 8 C -0.059306 9 C -0.528232 10 H 0.179435 11 H 0.179041 12 H 0.179435 13 H 0.183098 14 H 0.183098 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016470 2 C 0.091965 3 C -0.058185 7 C 0.032318 8 C -0.059306 9 C 0.009679 Electronic spatial extent (au): = 981.7759 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0852 Y= 0.2635 Z= 0.0000 Tot= 0.2770 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5975 YY= -29.6942 ZZ= -38.0231 XY= 0.5015 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1593 YY= 4.7441 ZZ= -3.5848 XY= 0.5015 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.6243 YYY= 17.5130 ZZZ= 0.0000 XYY= -4.3181 XXY= -2.2787 XXZ= 0.0000 XZZ= -2.9059 YZZ= 3.1039 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -185.8960 YYYY= -1019.5271 ZZZZ= -51.7513 XXXY= 129.0936 XXXZ= 0.0000 YYYX= 125.0132 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -201.8247 XXZZ= -41.9342 YYZZ= -195.8450 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 48.4636 N-N= 1.882319352367D+02 E-N=-9.159892784729D+02 KE= 2.309152397279D+02 Symmetry A' KE= 2.225263831304D+02 Symmetry A" KE= 8.388856597471D+00 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.039719592 0.036538396 0.000000000 2 6 0.022906808 -0.008796973 0.000000000 3 6 -0.025706011 0.003331542 0.000000000 4 1 -0.005119443 0.003511771 0.000000000 5 1 -0.003452690 -0.005444274 0.000000000 6 1 0.003943300 -0.004273688 0.000000000 7 6 -0.048423932 -0.022022746 0.000000000 8 6 0.052617787 0.016081461 0.000000000 9 6 -0.044169040 -0.013025995 0.000000000 10 1 0.002579646 -0.000206220 -0.001659572 11 1 0.001847884 0.002537883 0.000000000 12 1 0.002579646 -0.000206220 0.001659572 13 1 0.000338227 -0.004012469 0.001419795 14 1 0.000338227 -0.004012469 -0.001419795 ------------------------------------------------------------------- Cartesian Forces: Max 0.052617787 RMS 0.017143335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.038725648 RMS 0.009538252 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00235 0.00236 0.00237 0.01459 Eigenvalues --- 0.03293 0.03293 0.03348 0.03394 0.05084 Eigenvalues --- 0.05803 0.06702 0.07303 0.09426 0.12678 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22009 0.28519 0.28519 Eigenvalues --- 0.28519 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.64754 Eigenvalues --- 1.04222 RFO step: Lambda=-1.47358109D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05412367 RMS(Int)= 0.00081782 Iteration 2 RMS(Cart)= 0.00145641 RMS(Int)= 0.00015788 Iteration 3 RMS(Cart)= 0.00000194 RMS(Int)= 0.00015788 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015788 ClnCor: largest displacement from symmetrization is 8.62D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.00504 0.00000 -0.01681 -0.01681 2.89336 R2 2.91018 -0.03642 0.00000 -0.12141 -0.12142 2.78876 R3 2.05980 0.00329 0.00000 0.00908 0.00908 2.06888 R4 2.05980 0.00329 0.00000 0.00908 0.00908 2.06888 R5 2.47365 0.03393 0.00000 0.05123 0.05123 2.52488 R6 2.05980 -0.00232 0.00000 -0.00639 -0.00639 2.05342 R7 2.05980 -0.00114 0.00000 -0.00315 -0.00315 2.05665 R8 2.05980 -0.00236 0.00000 -0.00650 -0.00650 2.05330 R9 2.26994 0.01629 0.00000 0.01542 0.01542 2.28536 R10 2.91018 -0.03873 0.00000 -0.12912 -0.12912 2.78106 R11 2.05980 0.00260 0.00000 0.00717 0.00717 2.06697 R12 2.05980 0.00263 0.00000 0.00724 0.00724 2.06704 R13 2.05980 0.00260 0.00000 0.00717 0.00717 2.06697 A1 1.91063 0.01083 0.00000 0.05322 0.05283 1.96347 A2 1.91063 -0.00151 0.00000 0.00342 0.00323 1.91387 A3 1.91063 -0.00151 0.00000 0.00342 0.00323 1.91387 A4 1.91063 -0.00370 0.00000 -0.01708 -0.01752 1.89311 A5 1.91063 -0.00370 0.00000 -0.01708 -0.01752 1.89311 A6 1.91063 -0.00040 0.00000 -0.02590 -0.02600 1.88463 A7 2.09440 0.01216 0.00000 0.05180 0.05180 2.14619 A8 2.09440 -0.01157 0.00000 -0.05733 -0.05733 2.03706 A9 2.09440 -0.00059 0.00000 0.00554 0.00554 2.09993 A10 2.09440 0.00426 0.00000 0.02436 0.02436 2.11875 A11 2.09440 0.00405 0.00000 0.02320 0.02320 2.11759 A12 2.09440 -0.00831 0.00000 -0.04756 -0.04756 2.04684 A13 1.91063 0.00153 0.00000 0.00903 0.00886 1.91949 A14 1.91063 0.00209 0.00000 0.01141 0.01158 1.92221 A15 1.91063 0.00153 0.00000 0.00903 0.00886 1.91949 A16 1.91063 -0.00145 0.00000 -0.00889 -0.00873 1.90191 A17 1.91063 -0.00224 0.00000 -0.01169 -0.01216 1.89848 A18 1.91063 -0.00145 0.00000 -0.00889 -0.00873 1.90191 A19 3.14159 -0.00357 0.00000 -0.03224 -0.03207 3.10952 A20 3.14159 -0.00139 0.00000 -0.03373 -0.03349 3.10810 A21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 -1.04720 0.00117 0.00000 0.01377 0.01393 -1.03327 D4 2.09440 0.00117 0.00000 0.01377 0.01393 2.10832 D5 1.04720 -0.00117 0.00000 -0.01377 -0.01393 1.03327 D6 -2.09440 -0.00117 0.00000 -0.01377 -0.01393 -2.10832 D7 -2.09440 0.00023 0.00000 0.00853 0.00870 -2.08570 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.09440 -0.00023 0.00000 -0.00853 -0.00870 2.08570 D10 2.09440 -0.00143 0.00000 -0.00775 -0.00754 2.08685 D11 -2.09440 -0.00166 0.00000 -0.01628 -0.01624 -2.11064 D12 0.00000 -0.00189 0.00000 -0.02481 -0.02494 -0.02494 D13 0.00000 0.00189 0.00000 0.02481 0.02494 0.02494 D14 2.09440 0.00166 0.00000 0.01628 0.01624 2.11064 D15 -2.09440 0.00143 0.00000 0.00775 0.00754 -2.08685 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 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 Item Value Threshold Converged? Maximum Force 0.038726 0.000450 NO RMS Force 0.009538 0.000300 NO Maximum Displacement 0.182241 0.001800 NO RMS Displacement 0.054510 0.001200 NO Predicted change in Energy=-7.768148D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056093 0.015984 0.000000 2 6 0 -0.877002 1.229907 0.000000 3 6 0 -2.208846 1.123210 0.000000 4 1 0 -2.699813 0.151911 0.000000 5 1 0 -2.846119 2.003265 0.000000 6 1 0 -0.405149 2.208732 0.000000 7 6 0 1.481226 0.399173 0.000000 8 6 0 2.638433 0.750482 0.000000 9 6 0 4.031540 1.224906 0.000000 10 1 0 4.551572 0.857166 -0.889223 11 1 0 4.056897 2.318441 0.000000 12 1 0 4.551572 0.857166 0.889223 13 1 0 -0.138006 -0.597704 0.885610 14 1 0 -0.138006 -0.597704 -0.885610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.531102 0.000000 3 C 2.521091 1.336111 0.000000 4 H 2.759256 2.117714 1.088334 0.000000 5 H 3.517403 2.115539 1.086561 1.857127 0.000000 6 H 2.240733 1.086621 2.105156 3.081557 2.449603 7 C 1.475749 2.500272 3.760434 4.188343 4.615087 8 C 2.684766 3.547976 4.861588 5.371699 5.625814 9 C 4.155198 4.908545 6.241215 6.816336 6.921564 10 H 4.659145 5.513535 6.823837 7.339665 7.538574 11 H 4.616030 5.052551 6.378724 7.095560 6.910208 12 H 4.659145 5.513535 6.823837 7.339665 7.538574 13 H 1.094803 2.161153 2.834472 2.812309 3.857878 14 H 1.094803 2.161153 2.834472 2.812309 3.857878 6 7 8 9 10 6 H 0.000000 7 C 2.613984 0.000000 8 C 3.374890 1.209358 0.000000 9 C 4.544461 2.680660 1.471674 0.000000 10 H 5.214070 3.229164 2.112392 1.093793 0.000000 11 H 4.463394 3.212113 2.114364 1.093830 1.780659 12 H 5.214070 3.229164 2.112392 1.093793 1.778446 13 H 2.954954 2.097613 3.211000 4.635874 5.220998 14 H 2.954954 2.097613 3.211000 4.635874 4.910071 11 12 13 14 11 H 0.000000 12 H 1.780659 0.000000 13 H 5.185115 4.910071 0.000000 14 H 5.185115 5.220998 1.771220 0.000000 Stoichiometry C6H8 Framework group CS[SG(C6H4),X(H4)] Deg. of freedom 23 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 -1.103384 -0.231532 0.000000 2 6 0 -0.602076 -1.678241 0.000000 3 6 0 -1.423200 -2.732256 0.000000 4 1 0 -2.504485 -2.608591 0.000000 5 1 0 -1.038227 -3.748332 0.000000 6 1 0 0.474992 -1.822009 0.000000 7 6 0 0.000000 0.748457 0.000000 8 6 0 0.929498 1.522136 0.000000 9 6 0 2.091501 2.425229 0.000000 10 1 0 2.070094 3.061787 0.889223 11 1 0 3.019004 1.845400 0.000000 12 1 0 2.070094 3.061787 -0.889223 13 1 0 -1.722753 -0.056402 -0.885610 14 1 0 -1.722753 -0.056402 0.885610 --------------------------------------------------------------------- Rotational constants (GHZ): 17.8756703 1.2909938 1.2225306 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A' symmetry. There are 28 symmetry adapted cartesian basis functions of A" symmetry. There are 78 symmetry adapted basis functions of A' symmetry. There are 28 symmetry adapted basis functions of A" symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 189.7125808737 Hartrees. NAtoms= 14 NActive= 14 NUniq= 12 SFac= 1.36D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 106 RedAO= T EigKep= 3.08D-04 NBF= 78 28 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 78 28 Initial guess from the checkpoint file: "/scratch/webmo-13362/254418/Gau-18289.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.906592 0.000000 0.000000 0.422008 Ang= 49.92 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") 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") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=24617572. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.364121882 A.U. after 13 cycles NFock= 13 Conv=0.19D-08 -V/T= 2.0102 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010204604 0.010880191 0.000000000 2 6 -0.005699865 -0.005841051 0.000000000 3 6 0.005872397 0.001633716 0.000000000 4 1 -0.001206753 0.000532447 0.000000000 5 1 -0.000584641 -0.000732309 0.000000000 6 1 0.000698318 0.000309385 0.000000000 7 6 -0.004022145 -0.000901028 0.000000000 8 6 0.002561412 0.003425222 0.000000000 9 6 -0.011734118 -0.006382804 0.000000000 10 1 0.003273079 0.001069344 -0.000413343 11 1 0.002395015 0.001183015 0.000000000 12 1 0.003273079 0.001069344 0.000413343 13 1 -0.002515191 -0.003122736 0.000108867 14 1 -0.002515191 -0.003122736 -0.000108867 ------------------------------------------------------------------- Cartesian Forces: Max 0.011734118 RMS 0.003800237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004250587 RMS 0.001832324 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.31D-03 DEPred=-7.77D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.32D-01 DXNew= 5.0454D-01 6.9728D-01 Trust test= 1.07D+00 RLast= 2.32D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00236 0.00237 0.00238 0.01510 Eigenvalues --- 0.03181 0.03293 0.03293 0.03373 0.04957 Eigenvalues --- 0.05586 0.06666 0.07246 0.09829 0.12901 Eigenvalues --- 0.14847 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16308 0.21595 0.22045 0.27219 0.28519 Eigenvalues --- 0.28958 0.34729 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34938 0.67991 Eigenvalues --- 1.04436 RFO step: Lambda=-3.40081489D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.09670. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.899 Iteration 1 RMS(Cart)= 0.16404152 RMS(Int)= 0.04153415 Iteration 2 RMS(Cart)= 0.10168412 RMS(Int)= 0.01213527 Iteration 3 RMS(Cart)= 0.03523605 RMS(Int)= 0.00467759 Iteration 4 RMS(Cart)= 0.00126687 RMS(Int)= 0.00463640 Iteration 5 RMS(Cart)= 0.00002412 RMS(Int)= 0.00463639 Iteration 6 RMS(Cart)= 0.00000080 RMS(Int)= 0.00463639 ClnCor: largest displacement from symmetrization is 9.07D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89336 -0.00269 -0.00163 -0.01123 -0.01285 2.88051 R2 2.78876 -0.00425 -0.01174 -0.02915 -0.04080 2.74796 R3 2.06888 0.00228 0.00088 0.00753 0.00841 2.07728 R4 2.06888 0.00228 0.00088 0.00753 0.00841 2.07728 R5 2.52488 -0.00418 0.00495 0.00025 0.00521 2.53009 R6 2.05342 0.00058 -0.00062 0.00085 0.00023 2.05364 R7 2.05665 0.00007 -0.00030 -0.00019 -0.00049 2.05616 R8 2.05330 -0.00025 -0.00063 -0.00151 -0.00213 2.05117 R9 2.28536 -0.00011 0.00149 0.00191 0.00349 2.28884 R10 2.78106 -0.00363 -0.01249 -0.02797 -0.04061 2.74045 R11 2.06697 0.00153 0.00069 0.00518 0.00588 2.07284 R12 2.06704 0.00124 0.00070 0.00437 0.00507 2.07211 R13 2.06697 0.00153 0.00069 0.00518 0.00588 2.07284 A1 1.96347 0.00131 0.00511 0.01765 0.02465 1.98812 A2 1.91387 -0.00139 0.00031 -0.00879 -0.00499 1.90887 A3 1.91387 -0.00139 0.00031 -0.00879 -0.00499 1.90887 A4 1.89311 0.00135 -0.00169 0.01306 0.00929 1.90240 A5 1.89311 0.00135 -0.00169 0.01306 0.00929 1.90240 A6 1.88463 -0.00127 -0.00251 -0.02771 -0.03667 1.84796 A7 2.14619 0.00276 0.00501 0.01819 0.02320 2.16940 A8 2.03706 -0.00189 -0.00554 -0.01560 -0.02114 2.01592 A9 2.09993 -0.00087 0.00054 -0.00260 -0.00206 2.09787 A10 2.11875 0.00119 0.00236 0.00982 0.01218 2.13093 A11 2.11759 0.00034 0.00224 0.00456 0.00680 2.12439 A12 2.04684 -0.00152 -0.00460 -0.01438 -0.01898 2.02786 A13 1.91949 0.00354 0.00086 0.02427 0.02422 1.94372 A14 1.92221 0.00161 0.00112 0.00742 0.01574 1.93795 A15 1.91949 0.00354 0.00086 0.02427 0.02422 1.94372 A16 1.90191 -0.00321 -0.00084 -0.02384 -0.01795 1.88395 A17 1.89848 -0.00245 -0.00118 -0.00935 -0.03097 1.86751 A18 1.90191 -0.00321 -0.00084 -0.02384 -0.01795 1.88395 A19 3.10952 0.00193 -0.00310 0.03530 0.03774 3.14726 A20 3.10810 0.00321 -0.00324 0.49550 0.49899 3.60709 A21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 -1.03327 0.00161 0.00135 0.02216 0.02504 -1.00823 D4 2.10832 0.00161 0.00135 0.02216 0.02504 2.13337 D5 1.03327 -0.00161 -0.00135 -0.02216 -0.02504 1.00823 D6 -2.10832 -0.00161 -0.00135 -0.02216 -0.02504 -2.13337 D7 -2.08570 -0.00009 0.00084 -0.10038 -0.09174 -2.17743 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.08570 0.00009 -0.00084 0.10038 0.09174 2.17743 D10 2.08685 -0.00079 -0.00073 -0.16931 -0.15882 1.92803 D11 -2.11064 -0.00070 -0.00157 -0.06893 -0.06708 -2.17772 D12 -0.02494 -0.00061 -0.00241 0.03144 0.02466 -0.00028 D13 0.02494 0.00061 0.00241 -0.03144 -0.02466 0.00028 D14 2.11064 0.00070 0.00157 0.06893 0.06708 2.17772 D15 -2.08685 0.00079 0.00073 0.16931 0.15882 -1.92803 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 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 Item Value Threshold Converged? Maximum Force 0.004251 0.000450 NO RMS Force 0.001832 0.000300 NO Maximum Displacement 0.911621 0.001800 NO RMS Displacement 0.283444 0.001200 NO Predicted change in Energy=-2.336223D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.136936 0.209681 0.000000 2 6 0 -0.971190 1.256365 0.000000 3 6 0 -2.279144 0.970324 0.000000 4 1 0 -2.646955 -0.053695 0.000000 5 1 0 -3.033896 1.750396 0.000000 6 1 0 -0.637840 2.290717 0.000000 7 6 0 1.478232 0.771377 0.000000 8 6 0 2.598062 1.232891 0.000000 9 6 0 4.044214 1.124834 0.000000 10 1 0 4.404315 0.580745 -0.881754 11 1 0 4.512982 2.116093 0.000000 12 1 0 4.404315 0.580745 0.881754 13 1 0 0.022181 -0.442768 0.877209 14 1 0 0.022181 -0.442768 -0.877209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524301 0.000000 3 C 2.532986 1.338866 0.000000 4 H 2.796322 2.127075 1.088072 0.000000 5 H 3.525333 2.121042 1.085432 1.845120 0.000000 6 H 2.220583 1.086741 2.106495 3.087526 2.456223 7 C 1.454159 2.496975 3.762639 4.206889 4.617117 8 C 2.665352 3.569329 4.884268 5.400510 5.655683 9 C 4.013019 5.017128 6.325245 6.794164 7.105699 10 H 4.373294 5.489081 6.752620 7.134452 7.581065 11 H 4.773278 5.551151 6.888088 7.481489 7.555732 12 H 4.373294 5.489081 6.752620 7.134452 7.581065 13 H 1.099252 2.154840 2.839440 2.836399 3.862520 14 H 1.099252 2.154840 2.839440 2.836399 3.862520 6 7 8 9 10 6 H 0.000000 7 C 2.605025 0.000000 8 C 3.404417 1.211204 0.000000 9 C 4.825029 2.590211 1.450184 0.000000 10 H 5.396741 3.061991 2.113134 1.096902 0.000000 11 H 5.153781 3.319333 2.108783 1.096512 1.773864 12 H 5.396741 3.061991 2.113134 1.096902 1.763507 13 H 2.945686 2.088954 3.195699 4.404954 4.831628 14 H 2.945686 2.088954 3.195699 4.404954 4.500078 11 12 13 14 11 H 0.000000 12 H 1.773864 0.000000 13 H 5.242572 4.500078 0.000000 14 H 5.242572 4.831628 1.754419 0.000000 Stoichiometry C6H8 Framework group CS[SG(C6H4),X(H4)] Deg. of freedom 23 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.823795 -0.549349 0.000000 2 6 0 -0.025489 -1.847887 0.000000 3 6 0 -0.572630 -3.069853 0.000000 4 1 0 -1.650185 -3.220772 0.000000 5 1 0 0.036854 -3.968013 0.000000 6 1 0 1.055143 -1.732813 0.000000 7 6 0 0.000000 0.648957 0.000000 8 6 0 0.680494 1.650927 0.000000 9 6 0 0.870068 3.088666 0.000000 10 1 0 0.410992 3.552298 0.881754 11 1 0 1.936172 3.345104 0.000000 12 1 0 0.410992 3.552298 -0.881754 13 1 0 -1.485928 -0.528434 -0.877209 14 1 0 -1.485928 -0.528434 0.877209 --------------------------------------------------------------------- Rotational constants (GHZ): 24.0080141 1.2606464 1.2157217 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A' symmetry. There are 28 symmetry adapted cartesian basis functions of A" symmetry. There are 78 symmetry adapted basis functions of A' symmetry. There are 28 symmetry adapted basis functions of A" symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 190.4081634271 Hartrees. NAtoms= 14 NActive= 14 NUniq= 12 SFac= 1.36D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 106 RedAO= T EigKep= 7.15D-04 NBF= 78 28 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 78 28 Initial guess from the checkpoint file: "/scratch/webmo-13362/254418/Gau-18289.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.984539 0.000000 0.000000 -0.175163 Ang= -20.18 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") 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") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=24617572. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.355564194 A.U. after 15 cycles NFock= 15 Conv=0.31D-08 -V/T= 2.0099 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006858301 0.003174409 0.000000000 2 6 -0.008636881 -0.002035918 0.000000000 3 6 0.008017233 0.001355257 0.000000000 4 1 0.000282343 -0.000575697 0.000000000 5 1 0.000144167 0.000907088 0.000000000 6 1 -0.000833052 0.001186857 0.000000000 7 6 -0.002334122 0.004500166 0.000000000 8 6 -0.006244619 -0.024155205 0.000000000 9 6 0.014370757 0.015579445 0.000000000 10 1 -0.001130181 0.001283693 -0.001070799 11 1 0.004987490 -0.001230358 0.000000000 12 1 -0.001130181 0.001283693 0.001070799 13 1 -0.000317326 -0.000636715 0.000201158 14 1 -0.000317326 -0.000636715 -0.000201158 ------------------------------------------------------------------- Cartesian Forces: Max 0.024155205 RMS 0.005644964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.036719564 RMS 0.006270559 Search for a local minimum. Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 8.56D-03 DEPred=-2.34D-03 R=-3.66D+00 Trust test=-3.66D+00 RLast= 5.84D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.85587. Iteration 1 RMS(Cart)= 0.14550640 RMS(Int)= 0.03378525 Iteration 2 RMS(Cart)= 0.09558641 RMS(Int)= 0.00626170 Iteration 3 RMS(Cart)= 0.01398957 RMS(Int)= 0.00056408 Iteration 4 RMS(Cart)= 0.00011430 RMS(Int)= 0.00056046 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00056046 ClnCor: largest displacement from symmetrization is 1.94D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88051 0.00132 0.01100 0.00000 0.01100 2.89151 R2 2.74796 0.00680 0.03492 0.00000 0.03492 2.78288 R3 2.07728 0.00057 -0.00720 0.00000 -0.00720 2.07009 R4 2.07728 0.00057 -0.00720 0.00000 -0.00720 2.07009 R5 2.53009 -0.00861 -0.00446 0.00000 -0.00446 2.52563 R6 2.05364 0.00087 -0.00019 0.00000 -0.00019 2.05345 R7 2.05616 0.00045 0.00042 0.00000 0.00042 2.05658 R8 2.05117 0.00055 0.00183 0.00000 0.00183 2.05299 R9 2.28884 0.00728 -0.00299 0.00000 -0.00299 2.28586 R10 2.74045 0.01579 0.03476 0.00000 0.03476 2.77521 R11 2.07284 -0.00015 -0.00503 0.00000 -0.00503 2.06782 R12 2.07211 0.00102 -0.00434 0.00000 -0.00434 2.06777 R13 2.07284 -0.00015 -0.00503 0.00000 -0.00503 2.06782 A1 1.98812 0.00260 -0.02110 0.00000 -0.02139 1.96673 A2 1.90887 0.00142 0.00427 0.00000 0.00384 1.91271 A3 1.90887 0.00142 0.00427 0.00000 0.00384 1.91271 A4 1.90240 -0.00128 -0.00795 0.00000 -0.00762 1.89477 A5 1.90240 -0.00128 -0.00795 0.00000 -0.00762 1.89477 A6 1.84796 -0.00332 0.03139 0.00000 0.03210 1.88006 A7 2.16940 -0.00069 -0.01986 0.00000 -0.01986 2.14954 A8 2.01592 0.00153 0.01809 0.00000 0.01809 2.03401 A9 2.09787 -0.00084 0.00176 0.00000 0.00176 2.09963 A10 2.13093 -0.00013 -0.01042 0.00000 -0.01042 2.12051 A11 2.12439 -0.00069 -0.00582 0.00000 -0.00582 2.11857 A12 2.02786 0.00082 0.01625 0.00000 0.01625 2.04410 A13 1.94372 -0.00304 -0.02073 0.00000 -0.02019 1.92353 A14 1.93795 0.00998 -0.01347 0.00000 -0.01450 1.92345 A15 1.94372 -0.00304 -0.02073 0.00000 -0.02019 1.92353 A16 1.88395 -0.00043 0.01537 0.00000 0.01436 1.89832 A17 1.86751 -0.00340 0.02651 0.00000 0.02864 1.89614 A18 1.88395 -0.00043 0.01537 0.00000 0.01436 1.89832 A19 3.14726 -0.01197 -0.03230 0.00000 -0.03326 3.11399 A20 3.60709 -0.03672 -0.42707 0.00000 -0.42831 3.17878 A21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 -1.00823 0.00120 -0.02143 0.00000 -0.02157 -1.02979 D4 2.13337 0.00120 -0.02143 0.00000 -0.02157 2.11180 D5 1.00823 -0.00120 0.02143 0.00000 0.02157 1.02979 D6 -2.13337 -0.00120 0.02143 0.00000 0.02157 -2.11180 D7 -2.17743 0.00196 0.07852 0.00000 0.07767 -2.09976 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.17743 -0.00196 -0.07852 0.00000 -0.07767 2.09976 D10 1.92803 0.00359 0.13593 0.00000 0.13472 2.06276 D11 -2.17772 0.00163 0.05741 0.00000 0.05705 -2.12067 D12 -0.00028 -0.00032 -0.02110 0.00000 -0.02062 -0.02091 D13 0.00028 0.00032 0.02110 0.00000 0.02062 0.02091 D14 2.17772 -0.00163 -0.05741 0.00000 -0.05705 2.12067 D15 -1.92803 -0.00359 -0.13593 0.00000 -0.13472 -2.06276 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 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 Item Value Threshold Converged? Maximum Force 0.036720 0.000450 NO RMS Force 0.006271 0.000300 NO Maximum Displacement 0.785661 0.001800 NO RMS Displacement 0.244397 0.001200 NO Predicted change in Energy=-6.051852D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.062844 0.040689 0.000000 2 6 0 -0.895948 1.233162 0.000000 3 6 0 -2.225983 1.101787 0.000000 4 1 0 -2.700587 0.122431 0.000000 5 1 0 -2.880193 1.969123 0.000000 6 1 0 -0.442583 2.220706 0.000000 7 6 0 1.477616 0.449445 0.000000 8 6 0 2.630000 0.817137 0.000000 9 6 0 4.044717 1.211215 0.000000 10 1 0 4.546856 0.817290 -0.888843 11 1 0 4.133234 2.301845 0.000000 12 1 0 4.546856 0.817290 0.888843 13 1 0 -0.121219 -0.578592 0.884653 14 1 0 -0.121219 -0.578592 -0.884653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530122 0.000000 3 C 2.522828 1.336508 0.000000 4 H 2.764639 2.119067 1.088296 0.000000 5 H 3.518568 2.116333 1.086398 1.855405 0.000000 6 H 2.237841 1.086638 2.105349 3.082424 2.450558 7 C 1.472638 2.499603 3.760611 4.190980 4.615183 8 C 2.682007 3.550406 4.864319 5.375664 5.629324 9 C 4.150355 4.940713 6.271654 6.832611 6.966261 10 H 4.636758 5.530561 6.836837 7.334733 7.568211 11 H 4.656276 5.141473 6.471459 7.172932 7.021314 12 H 4.636758 5.530561 6.836837 7.334733 7.568211 13 H 1.095444 2.159923 2.834840 2.815525 3.858160 14 H 1.095444 2.159923 2.834840 2.815525 3.858160 6 7 8 9 10 6 H 0.000000 7 C 2.612379 0.000000 8 C 3.377983 1.209622 0.000000 9 C 4.599448 2.677742 1.468578 0.000000 10 H 5.258719 3.216456 2.112908 1.094241 0.000000 11 H 4.576536 3.237853 2.112834 1.094216 1.779053 12 H 5.258719 3.216456 2.112908 1.094241 1.777686 13 H 2.953295 2.096603 3.209342 4.619636 5.185046 14 H 2.953295 2.096603 3.209342 4.619636 4.872313 11 12 13 14 11 H 0.000000 12 H 1.779053 0.000000 13 H 5.213434 4.872313 0.000000 14 H 5.213434 5.185046 1.769305 0.000000 Stoichiometry C6H8 Framework group CS[SG(C6H4),X(H4)] Deg. of freedom 23 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 -1.076784 -0.276569 0.000000 2 6 0 -0.545229 -1.711394 0.000000 3 6 0 -1.340451 -2.785580 0.000000 4 1 0 -2.424578 -2.690420 0.000000 5 1 0 -0.931684 -3.792144 0.000000 6 1 0 0.535028 -1.828984 0.000000 7 6 0 0.000000 0.728020 0.000000 8 6 0 0.906902 1.528467 0.000000 9 6 0 1.971059 2.540540 0.000000 10 1 0 1.890600 3.173665 0.888843 11 1 0 2.952588 2.056898 0.000000 12 1 0 1.890600 3.173665 -0.888843 13 1 0 -1.702770 -0.116792 -0.884653 14 1 0 -1.702770 -0.116792 0.884653 --------------------------------------------------------------------- Rotational constants (GHZ): 18.8266207 1.2803298 1.2171071 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A' symmetry. There are 28 symmetry adapted cartesian basis functions of A" symmetry. There are 78 symmetry adapted basis functions of A' symmetry. There are 28 symmetry adapted basis functions of A" symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 189.6979748046 Hartrees. NAtoms= 14 NActive= 14 NUniq= 12 SFac= 1.36D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 106 RedAO= T EigKep= 3.11D-04 NBF= 78 28 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 78 28 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/254418/Gau-18289.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999802 0.000000 0.000000 -0.019902 Ang= -2.28 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.987813 0.000000 0.000000 0.155643 Ang= 17.91 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') 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") Keep R1 ints in memory in symmetry-blocked form, NReq=24617572. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. An orbital has undefined symmetry, so N**3 symmetry is turned off. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.364356307 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0102 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007560289 0.010284917 0.000000000 2 6 -0.006108349 -0.005273277 0.000000000 3 6 0.006158447 0.001578980 0.000000000 4 1 -0.001007393 0.000346786 0.000000000 5 1 -0.000461520 -0.000511039 0.000000000 6 1 0.000508561 0.000458400 0.000000000 7 6 -0.002170315 0.000010999 0.000000000 8 6 0.001948422 -0.001484777 0.000000000 9 6 -0.010305720 -0.002241382 0.000000000 10 1 0.002623064 0.000747587 -0.000411892 11 1 0.002834007 0.001036168 0.000000000 12 1 0.002623064 0.000747587 0.000411892 13 1 -0.002101278 -0.002850474 0.000046578 14 1 -0.002101278 -0.002850474 -0.000046578 ------------------------------------------------------------------- Cartesian Forces: Max 0.010305720 RMS 0.003243698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004805448 RMS 0.001534576 Search for a local minimum. Step number 4 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00236 0.00237 0.01512 0.02700 Eigenvalues --- 0.03120 0.03293 0.03293 0.03892 0.04869 Eigenvalues --- 0.05438 0.06545 0.07283 0.12128 0.12768 Eigenvalues --- 0.13076 0.16000 0.16000 0.16000 0.16101 Eigenvalues --- 0.17015 0.21596 0.22229 0.27487 0.28445 Eigenvalues --- 0.28740 0.34316 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34820 0.34837 0.65265 Eigenvalues --- 1.04908 RFO step: Lambda=-1.57122297D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.00448. Iteration 1 RMS(Cart)= 0.02772222 RMS(Int)= 0.00071244 Iteration 2 RMS(Cart)= 0.00139597 RMS(Int)= 0.00033124 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00033124 ClnCor: largest displacement from symmetrization is 1.09D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89151 -0.00208 0.00001 -0.01600 -0.01599 2.87552 R2 2.78288 -0.00268 0.00003 -0.02221 -0.02218 2.76070 R3 2.07009 0.00200 -0.00001 0.01186 0.01185 2.08194 R4 2.07009 0.00200 -0.00001 0.01186 0.01185 2.08194 R5 2.52563 -0.00481 0.00000 -0.01351 -0.01351 2.51212 R6 2.05345 0.00063 0.00000 0.00341 0.00341 2.05686 R7 2.05658 0.00013 0.00000 0.00057 0.00058 2.05716 R8 2.05299 -0.00013 0.00000 -0.00102 -0.00102 2.05198 R9 2.28586 -0.00062 0.00000 -0.00072 -0.00072 2.28513 R10 2.77521 -0.00207 0.00003 -0.01858 -0.01855 2.75666 R11 2.06782 0.00127 0.00000 0.00774 0.00774 2.07555 R12 2.06777 0.00126 0.00000 0.00693 0.00693 2.07470 R13 2.06782 0.00127 0.00000 0.00774 0.00774 2.07555 A1 1.96673 0.00173 -0.00001 0.02653 0.02598 1.99271 A2 1.91271 -0.00086 0.00001 -0.00998 -0.01083 1.90188 A3 1.91271 -0.00086 0.00001 -0.00998 -0.01083 1.90188 A4 1.89477 0.00077 -0.00001 0.02457 0.02459 1.91937 A5 1.89477 0.00077 -0.00001 0.02457 0.02459 1.91937 A6 1.88006 -0.00169 0.00002 -0.05929 -0.05943 1.82063 A7 2.14954 0.00230 -0.00001 0.02139 0.02137 2.17091 A8 2.03401 -0.00143 0.00001 -0.01468 -0.01466 2.01935 A9 2.09963 -0.00087 0.00000 -0.00671 -0.00671 2.09292 A10 2.12051 0.00099 -0.00001 0.01245 0.01244 2.13295 A11 2.11857 0.00020 0.00000 0.00269 0.00268 2.12126 A12 2.04410 -0.00119 0.00001 -0.01513 -0.01512 2.02898 A13 1.92353 0.00233 -0.00002 0.03560 0.03483 1.95835 A14 1.92345 0.00302 -0.00001 0.03141 0.03117 1.95462 A15 1.92353 0.00233 -0.00002 0.03560 0.03483 1.95835 A16 1.89832 -0.00258 0.00002 -0.03097 -0.03117 1.86714 A17 1.89614 -0.00272 0.00001 -0.04342 -0.04458 1.85156 A18 1.89832 -0.00258 0.00002 -0.03097 -0.03117 1.86714 A19 3.11399 0.00001 -0.00002 0.05465 0.05445 3.16845 A20 3.17878 -0.00211 -0.00032 -0.06307 -0.06324 3.11554 A21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 -1.02979 0.00154 -0.00002 0.04194 0.04157 -0.98822 D4 2.11180 0.00154 -0.00002 0.04194 0.04157 2.15337 D5 1.02979 -0.00154 0.00002 -0.04194 -0.04157 0.98822 D6 -2.11180 -0.00154 0.00002 -0.04194 -0.04157 -2.15337 D7 -2.09976 0.00018 0.00006 0.00185 0.00215 -2.09761 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.09976 -0.00018 -0.00006 -0.00185 -0.00215 2.09761 D10 2.06276 -0.00018 0.00011 -0.02358 -0.02354 2.03922 D11 -2.12067 -0.00037 0.00004 -0.02542 -0.02569 -2.14636 D12 -0.02091 -0.00055 -0.00002 -0.02727 -0.02785 -0.04875 D13 0.02091 0.00055 0.00002 0.02727 0.02785 0.04875 D14 2.12067 0.00037 -0.00004 0.02542 0.02569 2.14636 D15 -2.06276 0.00018 -0.00011 0.02358 0.02354 -2.03922 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 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 Item Value Threshold Converged? Maximum Force 0.004805 0.000450 NO RMS Force 0.001535 0.000300 NO Maximum Displacement 0.074916 0.001800 NO RMS Displacement 0.026834 0.001200 NO Predicted change in Energy=-8.105379D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071828 0.073249 0.000000 2 6 0 -0.915159 1.231396 0.000000 3 6 0 -2.237101 1.091194 0.000000 4 1 0 -2.716955 0.114060 0.000000 5 1 0 -2.899529 1.951591 0.000000 6 1 0 -0.474850 2.226804 0.000000 7 6 0 1.474266 0.482397 0.000000 8 6 0 2.643787 0.789771 0.000000 9 6 0 4.044495 1.197197 0.000000 10 1 0 4.586500 0.820016 -0.877670 11 1 0 4.154934 2.289512 0.000000 12 1 0 4.586500 0.820016 0.877670 13 1 0 -0.132162 -0.571134 0.870022 14 1 0 -0.132162 -0.571134 -0.870022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521659 0.000000 3 C 2.523364 1.329357 0.000000 4 H 2.789082 2.120120 1.088600 0.000000 5 H 3.515271 2.111020 1.085861 1.846579 0.000000 6 H 2.221859 1.088443 2.096459 3.080702 2.440248 7 C 1.460902 2.504066 3.760968 4.207375 4.613958 8 C 2.669902 3.586241 4.890186 5.403160 5.663760 9 C 4.128601 4.959772 6.282491 6.847656 6.984882 10 H 4.659424 5.586393 6.885156 7.389800 7.621771 11 H 4.645813 5.179329 6.503390 7.208013 7.062551 12 H 4.659424 5.586393 6.885156 7.389800 7.621771 13 H 1.101717 2.149218 2.819759 2.812043 3.844399 14 H 1.101717 2.149218 2.819759 2.812043 3.844399 6 7 8 9 10 6 H 0.000000 7 C 2.615724 0.000000 8 C 3.433797 1.209239 0.000000 9 C 4.635145 2.667774 1.458760 0.000000 10 H 5.326033 3.251199 2.131984 1.098335 0.000000 11 H 4.630209 3.232901 2.129035 1.097884 1.765212 12 H 5.326033 3.251199 2.131984 1.098335 1.755340 13 H 2.950056 2.108904 3.211681 4.618268 5.220680 14 H 2.950056 2.108904 3.211681 4.618268 4.919464 11 12 13 14 11 H 0.000000 12 H 1.765212 0.000000 13 H 5.226799 4.919464 0.000000 14 H 5.226799 5.220680 1.740045 0.000000 Stoichiometry C6H8 Framework group CS[SG(C6H4),X(H4)] Deg. of freedom 23 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 -1.033611 -0.321929 0.000000 2 6 0 -0.493435 -1.744482 0.000000 3 6 0 -1.252556 -2.835776 0.000000 4 1 0 -2.340023 -2.786125 0.000000 5 1 0 -0.817174 -3.830531 0.000000 6 1 0 0.591019 -1.837592 0.000000 7 6 0 0.000000 0.710487 0.000000 8 6 0 0.832302 1.587717 0.000000 9 6 0 1.863571 2.619445 0.000000 10 1 0 1.793803 3.276079 0.877670 11 1 0 2.874210 2.190542 0.000000 12 1 0 1.793803 3.276079 -0.877670 13 1 0 -1.696632 -0.190611 -0.870022 14 1 0 -1.696632 -0.190611 0.870022 --------------------------------------------------------------------- Rotational constants (GHZ): 19.7410095 1.2706562 1.2114334 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A' symmetry. There are 28 symmetry adapted cartesian basis functions of A" symmetry. There are 78 symmetry adapted basis functions of A' symmetry. There are 28 symmetry adapted basis functions of A" symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 189.8482405286 Hartrees. NAtoms= 14 NActive= 14 NUniq= 12 SFac= 1.36D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 106 RedAO= T EigKep= 2.95D-04 NBF= 78 28 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 78 28 Initial guess from the checkpoint file: "/scratch/webmo-13362/254418/Gau-18289.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999823 0.000000 0.000000 -0.018810 Ang= -2.16 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") 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") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=24617572. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.364621486 A.U. after 12 cycles NFock= 12 Conv=0.17D-08 -V/T= 2.0101 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004735278 -0.003973760 0.000000000 2 6 0.003029211 0.002477772 0.000000000 3 6 -0.003004475 -0.000524779 0.000000000 4 1 0.000105194 -0.000299225 0.000000000 5 1 -0.000037872 0.000388195 0.000000000 6 1 -0.000465647 0.000216971 0.000000000 7 6 0.002111955 -0.001966705 0.000000000 8 6 -0.000535830 0.001819352 0.000000000 9 6 0.005981572 -0.000103565 0.000000000 10 1 -0.002118368 0.000001810 -0.000770894 11 1 -0.001535026 -0.000358913 0.000000000 12 1 -0.002118368 0.000001810 0.000770894 13 1 0.001661466 0.001160518 0.000249665 14 1 0.001661466 0.001160518 -0.000249665 ------------------------------------------------------------------- Cartesian Forces: Max 0.005981572 RMS 0.001773154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002966113 RMS 0.000997633 Search for a local minimum. Step number 5 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 5 DE= -2.65D-04 DEPred=-8.11D-04 R= 3.27D-01 Trust test= 3.27D-01 RLast= 1.84D-01 DXMaxT set to 2.52D-01 ITU= 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00236 0.00237 0.01516 0.02919 Eigenvalues --- 0.03293 0.03293 0.03420 0.03734 0.04654 Eigenvalues --- 0.05189 0.06401 0.08982 0.12439 0.13409 Eigenvalues --- 0.14115 0.15934 0.16000 0.16001 0.16095 Eigenvalues --- 0.16527 0.20946 0.22014 0.27477 0.28585 Eigenvalues --- 0.28853 0.34370 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34822 0.34840 0.64706 Eigenvalues --- 1.04569 RFO step: Lambda=-4.95420672D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.39838. Iteration 1 RMS(Cart)= 0.01827914 RMS(Int)= 0.00021109 Iteration 2 RMS(Cart)= 0.00046118 RMS(Int)= 0.00008846 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008846 ClnCor: largest displacement from symmetrization is 6.74D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87552 0.00196 0.00637 0.00088 0.00725 2.88277 R2 2.76070 0.00154 0.00884 -0.00157 0.00726 2.76797 R3 2.08194 -0.00079 -0.00472 0.00122 -0.00350 2.07845 R4 2.08194 -0.00079 -0.00472 0.00122 -0.00350 2.07845 R5 2.51212 0.00297 0.00538 -0.00017 0.00521 2.51733 R6 2.05686 0.00001 -0.00136 0.00079 -0.00057 2.05629 R7 2.05716 0.00022 -0.00023 0.00054 0.00031 2.05746 R8 2.05198 0.00033 0.00040 0.00038 0.00078 2.05276 R9 2.28513 0.00003 0.00029 -0.00018 0.00011 2.28524 R10 2.75666 0.00007 0.00739 -0.00391 0.00348 2.76014 R11 2.07555 -0.00043 -0.00308 0.00091 -0.00217 2.07338 R12 2.07470 -0.00051 -0.00276 0.00075 -0.00201 2.07269 R13 2.07555 -0.00043 -0.00308 0.00091 -0.00217 2.07338 A1 1.99271 -0.00006 -0.01035 0.00435 -0.00585 1.98686 A2 1.90188 0.00080 0.00431 0.00162 0.00615 1.90803 A3 1.90188 0.00080 0.00431 0.00162 0.00615 1.90803 A4 1.91937 -0.00116 -0.00980 -0.00204 -0.01182 1.90755 A5 1.91937 -0.00116 -0.00980 -0.00204 -0.01182 1.90755 A6 1.82063 0.00089 0.02367 -0.00425 0.01945 1.84008 A7 2.17091 -0.00058 -0.00851 0.00333 -0.00519 2.16572 A8 2.01935 0.00082 0.00584 -0.00057 0.00527 2.02463 A9 2.09292 -0.00024 0.00267 -0.00276 -0.00009 2.09284 A10 2.13295 -0.00017 -0.00495 0.00223 -0.00273 2.13022 A11 2.12126 -0.00013 -0.00107 0.00018 -0.00089 2.12037 A12 2.02898 0.00030 0.00602 -0.00241 0.00362 2.03260 A13 1.95835 -0.00189 -0.01387 0.00005 -0.01363 1.94472 A14 1.95462 -0.00145 -0.01242 0.00048 -0.01193 1.94269 A15 1.95835 -0.00189 -0.01387 0.00005 -0.01363 1.94472 A16 1.86714 0.00149 0.01242 -0.00358 0.00885 1.87599 A17 1.85156 0.00275 0.01776 0.00655 0.02466 1.87623 A18 1.86714 0.00149 0.01242 -0.00358 0.00885 1.87599 A19 3.16845 -0.00164 -0.02169 -0.02075 -0.04243 3.12602 A20 3.11554 0.00168 0.02520 0.00638 0.03150 3.14704 A21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 -0.98822 -0.00094 -0.01656 0.00166 -0.01483 -1.00305 D4 2.15337 -0.00094 -0.01656 0.00166 -0.01483 2.13854 D5 0.98822 0.00094 0.01656 -0.00166 0.01483 1.00305 D6 -2.15337 0.00094 0.01656 -0.00166 0.01483 -2.13854 D7 -2.09761 0.00025 -0.00086 0.00540 0.00445 -2.09316 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.09761 -0.00025 0.00086 -0.00540 -0.00445 2.09316 D10 2.03922 0.00028 0.00938 0.00506 0.01442 2.05364 D11 -2.14636 0.00003 0.01024 -0.00033 0.00997 -2.13639 D12 -0.04875 -0.00022 0.01109 -0.00573 0.00553 -0.04323 D13 0.04875 0.00022 -0.01109 0.00573 -0.00553 0.04323 D14 2.14636 -0.00003 -0.01024 0.00033 -0.00997 2.13639 D15 -2.03922 -0.00028 -0.00938 -0.00506 -0.01442 -2.05364 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 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 Item Value Threshold Converged? Maximum Force 0.002966 0.000450 NO RMS Force 0.000998 0.000300 NO Maximum Displacement 0.060956 0.001800 NO RMS Displacement 0.018543 0.001200 NO Predicted change in Energy=-2.318965D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.069009 0.053083 0.000000 2 6 0 -0.902703 1.229056 0.000000 3 6 0 -2.228729 1.101836 0.000000 4 1 0 -2.715763 0.128079 0.000000 5 1 0 -2.881986 1.969736 0.000000 6 1 0 -0.452661 2.219769 0.000000 7 6 0 1.478911 0.450140 0.000000 8 6 0 2.637683 0.796040 0.000000 9 6 0 4.039518 1.206185 0.000000 10 1 0 4.567427 0.829058 -0.884820 11 1 0 4.135103 2.298832 0.000000 12 1 0 4.567427 0.829058 0.884820 13 1 0 -0.129423 -0.582968 0.875083 14 1 0 -0.129423 -0.582968 -0.875083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525495 0.000000 3 C 2.525763 1.332115 0.000000 4 H 2.785782 2.121165 1.088763 0.000000 5 H 3.518796 2.113331 1.086276 1.849143 0.000000 6 H 2.228602 1.088141 2.098617 3.081688 2.442158 7 C 1.464745 2.505752 3.764478 4.207020 4.618072 8 C 2.673962 3.566768 4.876010 5.394957 5.643076 9 C 4.134560 4.942273 6.269115 6.840770 6.963492 10 H 4.649818 5.555648 6.858939 7.370152 7.588004 11 H 4.645052 5.150137 6.475427 7.186553 7.024802 12 H 4.649818 5.555648 6.858939 7.370152 7.588004 13 H 1.099866 2.155728 2.830445 2.821439 3.854694 14 H 1.099866 2.155728 2.830445 2.821439 3.854694 6 7 8 9 10 6 H 0.000000 7 C 2.619648 0.000000 8 C 3.402533 1.209297 0.000000 9 C 4.605108 2.669890 1.460602 0.000000 10 H 5.283774 3.235030 2.123183 1.097187 0.000000 11 H 4.588445 3.236205 2.121474 1.096820 1.769193 12 H 5.283774 3.235030 2.123183 1.097187 1.769640 13 H 2.953910 2.102336 3.213146 4.620270 5.210707 14 H 2.953910 2.102336 3.213146 4.620270 4.904519 11 12 13 14 11 H 0.000000 12 H 1.769193 0.000000 13 H 5.220797 4.904519 0.000000 14 H 5.220797 5.210707 1.750165 0.000000 Stoichiometry C6H8 Framework group CS[SG(C6H4),X(H4)] Deg. of freedom 23 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 -1.060220 -0.282908 0.000000 2 6 0 -0.543729 -1.718308 0.000000 3 6 0 -1.329042 -2.794325 0.000000 4 1 0 -2.415058 -2.717039 0.000000 5 1 0 -0.915292 -3.798718 0.000000 6 1 0 0.538022 -1.836063 0.000000 7 6 0 0.000000 0.727741 0.000000 8 6 0 0.888209 1.548402 0.000000 9 6 0 1.955578 2.545439 0.000000 10 1 0 1.900182 3.191847 0.884820 11 1 0 2.944366 2.070769 0.000000 12 1 0 1.900182 3.191847 -0.884820 13 1 0 -1.708591 -0.129444 -0.875083 14 1 0 -1.708591 -0.129444 0.875083 --------------------------------------------------------------------- Rotational constants (GHZ): 19.0708707 1.2778791 1.2156146 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A' symmetry. There are 28 symmetry adapted cartesian basis functions of A" symmetry. There are 78 symmetry adapted basis functions of A' symmetry. There are 28 symmetry adapted basis functions of A" symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 189.8134186682 Hartrees. NAtoms= 14 NActive= 14 NUniq= 12 SFac= 1.36D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 106 RedAO= T EigKep= 2.97D-04 NBF= 78 28 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 78 28 Initial guess from the checkpoint file: "/scratch/webmo-13362/254418/Gau-18289.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999866 0.000000 0.000000 0.016359 Ang= 1.87 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") 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") ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=24617572. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.364847684 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0102 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000382182 -0.000150369 0.000000000 2 6 0.000199574 -0.000177902 0.000000000 3 6 0.000254057 -0.000110464 0.000000000 4 1 -0.000069496 0.000014494 0.000000000 5 1 0.000012127 0.000032333 0.000000000 6 1 -0.000015587 0.000024310 0.000000000 7 6 0.000156313 0.000560015 0.000000000 8 6 -0.000492248 -0.000246354 0.000000000 9 6 0.000672305 -0.000104436 0.000000000 10 1 -0.000095951 0.000046879 0.000043472 11 1 -0.000022206 0.000093507 0.000000000 12 1 -0.000095951 0.000046879 -0.000043472 13 1 -0.000060378 -0.000014446 -0.000018384 14 1 -0.000060378 -0.000014446 0.000018384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000672305 RMS 0.000187218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000463162 RMS 0.000131189 Search for a local minimum. Step number 6 out of a maximum of 64 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 3 2 4 5 6 DE= -2.26D-04 DEPred=-2.32D-04 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 8.18D-02 DXNew= 4.2426D-01 2.4546D-01 Trust test= 9.75D-01 RLast= 8.18D-02 DXMaxT set to 2.52D-01 ITU= 1 0 0 -1 1 0 Eigenvalues --- 0.00230 0.00236 0.00237 0.01513 0.02992 Eigenvalues --- 0.03293 0.03293 0.03660 0.03823 0.04738 Eigenvalues --- 0.05276 0.06467 0.08569 0.12359 0.13256 Eigenvalues --- 0.13974 0.15931 0.16000 0.16028 0.16086 Eigenvalues --- 0.16667 0.21519 0.22286 0.28292 0.28634 Eigenvalues --- 0.29767 0.34298 0.34810 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34820 0.34863 0.65690 Eigenvalues --- 1.04835 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-2.11323152D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97366 0.02634 Iteration 1 RMS(Cart)= 0.00341458 RMS(Int)= 0.00000437 Iteration 2 RMS(Cart)= 0.00001102 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000167 ClnCor: largest displacement from symmetrization is 2.35D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88277 -0.00041 -0.00019 -0.00099 -0.00118 2.88158 R2 2.76797 0.00023 -0.00019 0.00103 0.00084 2.76881 R3 2.07845 0.00000 0.00009 -0.00017 -0.00008 2.07837 R4 2.07845 0.00000 0.00009 -0.00017 -0.00008 2.07837 R5 2.51733 -0.00019 -0.00014 0.00004 -0.00010 2.51723 R6 2.05629 0.00002 0.00002 0.00000 0.00002 2.05630 R7 2.05746 0.00002 -0.00001 0.00006 0.00005 2.05752 R8 2.05276 0.00002 -0.00002 0.00008 0.00006 2.05283 R9 2.28524 -0.00008 0.00000 -0.00003 -0.00003 2.28521 R10 2.76014 0.00046 -0.00009 0.00170 0.00161 2.76175 R11 2.07338 -0.00010 0.00006 -0.00038 -0.00032 2.07306 R12 2.07269 0.00009 0.00005 0.00015 0.00020 2.07289 R13 2.07338 -0.00010 0.00006 -0.00038 -0.00032 2.07306 A1 1.98686 -0.00035 0.00015 -0.00169 -0.00154 1.98533 A2 1.90803 0.00002 -0.00016 0.00035 0.00020 1.90823 A3 1.90803 0.00002 -0.00016 0.00035 0.00020 1.90823 A4 1.90755 0.00017 0.00031 0.00014 0.00045 1.90800 A5 1.90755 0.00017 0.00031 0.00014 0.00045 1.90800 A6 1.84008 0.00000 -0.00051 0.00091 0.00039 1.84048 A7 2.16572 -0.00002 0.00014 -0.00033 -0.00020 2.16553 A8 2.02463 0.00004 -0.00014 0.00041 0.00027 2.02490 A9 2.09284 -0.00001 0.00000 -0.00008 -0.00008 2.09276 A10 2.13022 0.00011 0.00007 0.00054 0.00061 2.13083 A11 2.12037 -0.00009 0.00002 -0.00053 -0.00051 2.11986 A12 2.03260 -0.00003 -0.00010 -0.00001 -0.00011 2.03249 A13 1.94472 -0.00003 0.00036 -0.00092 -0.00056 1.94416 A14 1.94269 -0.00007 0.00031 -0.00079 -0.00048 1.94221 A15 1.94472 -0.00003 0.00036 -0.00092 -0.00056 1.94416 A16 1.87599 0.00000 -0.00023 0.00056 0.00033 1.87633 A17 1.87623 0.00013 -0.00065 0.00169 0.00104 1.87727 A18 1.87599 0.00000 -0.00023 0.00056 0.00033 1.87633 A19 3.12602 0.00044 0.00112 0.00600 0.00712 3.13314 A20 3.14704 0.00010 -0.00083 -0.00015 -0.00098 3.14606 A21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 -1.00305 -0.00001 0.00039 -0.00074 -0.00034 -1.00340 D4 2.13854 -0.00001 0.00039 -0.00074 -0.00034 2.13820 D5 1.00305 0.00001 -0.00039 0.00074 0.00034 1.00340 D6 -2.13854 0.00001 -0.00039 0.00074 0.00034 -2.13820 D7 -2.09316 -0.00001 -0.00012 -0.00024 -0.00036 -2.09352 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.09316 0.00001 0.00012 0.00024 0.00036 2.09352 D10 2.05364 -0.00001 -0.00038 -0.00077 -0.00115 2.05249 D11 -2.13639 0.00000 -0.00026 -0.00053 -0.00079 -2.13717 D12 -0.04323 0.00001 -0.00015 -0.00028 -0.00042 -0.04365 D13 0.04323 -0.00001 0.00015 0.00028 0.00042 0.04365 D14 2.13639 0.00000 0.00026 0.00053 0.00079 2.13717 D15 -2.05364 0.00001 0.00038 0.00077 0.00115 -2.05249 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 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 Item Value Threshold Converged? Maximum Force 0.000463 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.013150 0.001800 NO RMS Displacement 0.003414 0.001200 NO Predicted change in Energy=-2.802106D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.068795 0.055426 0.000000 2 6 0 -0.904460 1.229309 0.000000 3 6 0 -2.230194 1.099641 0.000000 4 1 0 -2.716037 0.125258 0.000000 5 1 0 -2.884636 1.966689 0.000000 6 1 0 -0.456323 2.220894 0.000000 7 6 0 1.477851 0.457099 0.000000 8 6 0 2.637959 0.798436 0.000000 9 6 0 4.041815 1.204678 0.000000 10 1 0 4.567940 0.826027 -0.885021 11 1 0 4.140114 2.297191 0.000000 12 1 0 4.567940 0.826027 0.885021 13 1 0 -0.128187 -0.580869 0.875181 14 1 0 -0.128187 -0.580869 -0.875181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524869 0.000000 3 C 2.525022 1.332061 0.000000 4 H 2.785708 2.121495 1.088790 0.000000 5 H 3.517909 2.113014 1.086309 1.849133 0.000000 6 H 2.228229 1.088149 2.098531 3.081883 2.441583 7 C 1.465189 2.504339 3.763305 4.206996 4.616293 8 C 2.674447 3.568527 4.877463 5.396151 5.644809 9 C 4.135900 4.946336 6.272889 6.843517 6.968241 10 H 4.649665 5.558152 6.860959 7.370934 7.591130 11 H 4.647703 5.156365 6.481894 7.191947 7.032521 12 H 4.649665 5.558152 6.860959 7.370934 7.591130 13 H 1.099825 2.155292 2.829928 2.821618 3.854090 14 H 1.099825 2.155292 2.829928 2.821618 3.854090 6 7 8 9 10 6 H 0.000000 7 C 2.617633 0.000000 8 C 3.405579 1.209282 0.000000 9 C 4.611501 2.670728 1.461453 0.000000 10 H 5.288868 3.235432 2.123405 1.097017 0.000000 11 H 4.597070 3.236292 2.121965 1.096926 1.769356 12 H 5.288868 3.235432 2.123405 1.097017 1.770042 13 H 2.953556 2.103016 3.212473 4.619852 5.208769 14 H 2.953556 2.103016 3.212473 4.619852 4.902352 11 12 13 14 11 H 0.000000 12 H 1.769356 0.000000 13 H 5.221835 4.902352 0.000000 14 H 5.221835 5.208769 1.750363 0.000000 Stoichiometry C6H8 Framework group CS[SG(C6H4),X(H4)] Deg. of freedom 23 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 -1.057124 -0.290565 0.000000 2 6 0 -0.533806 -1.722823 0.000000 3 6 0 -1.314007 -2.802486 0.000000 4 1 0 -2.400447 -2.730986 0.000000 5 1 0 -0.895006 -3.804736 0.000000 6 1 0 0.548488 -1.835561 0.000000 7 6 0 0.000000 0.723964 0.000000 8 6 0 0.879536 1.553890 0.000000 9 6 0 1.937986 2.561624 0.000000 10 1 0 1.876132 3.206882 0.885021 11 1 0 2.931121 2.095865 0.000000 12 1 0 1.876132 3.206882 -0.885021 13 1 0 -1.705968 -0.139984 -0.875181 14 1 0 -1.705968 -0.139984 0.875181 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1781955 1.2764962 1.2148022 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A' symmetry. There are 28 symmetry adapted cartesian basis functions of A" symmetry. There are 78 symmetry adapted basis functions of A' symmetry. There are 28 symmetry adapted basis functions of A" symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 189.7985976554 Hartrees. NAtoms= 14 NActive= 14 NUniq= 12 SFac= 1.36D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 106 RedAO= T EigKep= 2.97D-04 NBF= 78 28 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 78 28 Initial guess from the checkpoint file: "/scratch/webmo-13362/254418/Gau-18289.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 0.000000 -0.003201 Ang= -0.37 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") 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") Keep R1 ints in memory in symmetry-blocked form, NReq=24617572. 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) = -233.364850196 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0102 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013528 0.000152190 0.000000000 2 6 -0.000087292 -0.000102658 0.000000000 3 6 0.000113524 0.000030299 0.000000000 4 1 -0.000016798 0.000019248 0.000000000 5 1 -0.000011891 0.000002229 0.000000000 6 1 -0.000029088 0.000014194 0.000000000 7 6 0.000095776 -0.000053170 0.000000000 8 6 -0.000046838 -0.000014175 0.000000000 9 6 -0.000024740 -0.000026671 0.000000000 10 1 -0.000013360 0.000010596 0.000016718 11 1 0.000009486 0.000011717 0.000000000 12 1 -0.000013360 0.000010596 -0.000016718 13 1 0.000005526 -0.000027197 -0.000006579 14 1 0.000005526 -0.000027197 0.000006579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152190 RMS 0.000042502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000089488 RMS 0.000028292 Search for a local minimum. Step number 7 out of a maximum of 64 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 3 2 4 5 6 7 DE= -2.51D-06 DEPred=-2.80D-06 R= 8.97D-01 TightC=F SS= 1.41D+00 RLast= 8.22D-03 DXNew= 4.2426D-01 2.4647D-02 Trust test= 8.97D-01 RLast= 8.22D-03 DXMaxT set to 2.52D-01 ITU= 1 1 0 0 -1 1 0 Eigenvalues --- 0.00230 0.00236 0.00237 0.01512 0.02993 Eigenvalues --- 0.03293 0.03293 0.03680 0.03821 0.04739 Eigenvalues --- 0.05525 0.06466 0.08587 0.12823 0.13267 Eigenvalues --- 0.14039 0.15562 0.16000 0.16048 0.16065 Eigenvalues --- 0.16771 0.21426 0.23086 0.28091 0.28539 Eigenvalues --- 0.29683 0.34312 0.34631 0.34813 0.34813 Eigenvalues --- 0.34813 0.34814 0.34830 0.34837 0.65007 Eigenvalues --- 1.04698 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-8.42866303D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88866 0.10795 0.00338 Iteration 1 RMS(Cart)= 0.00058783 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000015 ClnCor: largest displacement from symmetrization is 3.22D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88158 -0.00001 0.00011 -0.00020 -0.00009 2.88149 R2 2.76881 -0.00001 -0.00012 0.00007 -0.00005 2.76876 R3 2.07837 0.00001 0.00002 0.00003 0.00005 2.07841 R4 2.07837 0.00001 0.00002 0.00003 0.00005 2.07841 R5 2.51723 -0.00009 -0.00001 -0.00015 -0.00015 2.51708 R6 2.05630 0.00000 0.00000 0.00001 0.00001 2.05632 R7 2.05752 -0.00001 -0.00001 -0.00001 -0.00002 2.05749 R8 2.05283 0.00001 -0.00001 0.00003 0.00002 2.05285 R9 2.28521 -0.00009 0.00000 -0.00009 -0.00008 2.28513 R10 2.76175 -0.00004 -0.00019 0.00007 -0.00013 2.76162 R11 2.07306 -0.00002 0.00004 -0.00010 -0.00005 2.07301 R12 2.07289 0.00001 -0.00002 0.00007 0.00005 2.07294 R13 2.07306 -0.00002 0.00004 -0.00010 -0.00005 2.07301 A1 1.98533 0.00006 0.00019 0.00008 0.00027 1.98560 A2 1.90823 0.00000 -0.00004 0.00011 0.00007 1.90829 A3 1.90823 0.00000 -0.00004 0.00011 0.00007 1.90829 A4 1.90800 -0.00003 -0.00001 -0.00003 -0.00004 1.90795 A5 1.90800 -0.00003 -0.00001 -0.00003 -0.00004 1.90795 A6 1.84048 -0.00002 -0.00011 -0.00026 -0.00037 1.84011 A7 2.16553 0.00007 0.00004 0.00029 0.00033 2.16586 A8 2.02490 0.00000 -0.00005 0.00007 0.00003 2.02492 A9 2.09276 -0.00007 0.00001 -0.00036 -0.00035 2.09241 A10 2.13083 0.00003 -0.00006 0.00026 0.00020 2.13103 A11 2.11986 -0.00001 0.00006 -0.00010 -0.00004 2.11982 A12 2.03249 -0.00002 0.00000 -0.00015 -0.00015 2.03234 A13 1.94416 -0.00001 0.00011 -0.00007 0.00004 1.94420 A14 1.94221 0.00002 0.00009 -0.00002 0.00007 1.94229 A15 1.94416 -0.00001 0.00011 -0.00007 0.00004 1.94420 A16 1.87633 0.00000 -0.00007 -0.00001 -0.00008 1.87625 A17 1.87727 -0.00001 -0.00020 0.00019 -0.00001 1.87726 A18 1.87633 0.00000 -0.00007 -0.00001 -0.00008 1.87625 A19 3.13314 -0.00008 -0.00065 -0.00023 -0.00087 3.13226 A20 3.14606 -0.00003 0.00000 -0.00001 -0.00001 3.14606 A21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 -1.00340 0.00001 0.00009 0.00010 0.00018 -1.00321 D4 2.13820 0.00001 0.00009 0.00010 0.00018 2.13838 D5 1.00340 -0.00001 -0.00009 -0.00010 -0.00018 1.00321 D6 -2.13820 -0.00001 -0.00009 -0.00010 -0.00018 -2.13838 D7 -2.09352 0.00001 0.00003 0.00010 0.00013 -2.09339 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.09352 -0.00001 -0.00003 -0.00010 -0.00013 2.09339 D10 2.05249 0.00000 0.00008 -0.00002 0.00006 2.05255 D11 -2.13717 -0.00001 0.00005 -0.00013 -0.00007 -2.13725 D12 -0.04365 -0.00001 0.00003 -0.00023 -0.00020 -0.04386 D13 0.04365 0.00001 -0.00003 0.00023 0.00020 0.04386 D14 2.13717 0.00001 -0.00005 0.00013 0.00007 2.13725 D15 -2.05249 0.00000 -0.00008 0.00002 -0.00006 -2.05255 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 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 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.001787 0.001800 YES RMS Displacement 0.000588 0.001200 YES Predicted change in Energy=-9.808358D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5249 -DE/DX = 0.0 ! ! R2 R(1,7) 1.4652 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0998 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0998 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3321 -DE/DX = -0.0001 ! ! R6 R(2,6) 1.0881 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0888 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0863 -DE/DX = 0.0 ! ! R9 R(7,8) 1.2093 -DE/DX = -0.0001 ! ! R10 R(8,9) 1.4615 -DE/DX = 0.0 ! ! R11 R(9,10) 1.097 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0969 -DE/DX = 0.0 ! ! R13 R(9,12) 1.097 -DE/DX = 0.0 ! ! A1 A(2,1,7) 113.7508 -DE/DX = 0.0001 ! ! A2 A(2,1,13) 109.3333 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.3333 -DE/DX = 0.0 ! ! A4 A(7,1,13) 109.3201 -DE/DX = 0.0 ! ! A5 A(7,1,14) 109.3201 -DE/DX = 0.0 ! ! A6 A(13,1,14) 105.4515 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.0756 -DE/DX = 0.0001 ! ! A8 A(1,2,6) 116.0181 -DE/DX = 0.0 ! ! A9 A(3,2,6) 119.9063 -DE/DX = -0.0001 ! ! A10 A(2,3,4) 122.0878 -DE/DX = 0.0 ! ! A11 A(2,3,5) 121.459 -DE/DX = 0.0 ! ! A12 A(4,3,5) 116.4532 -DE/DX = 0.0 ! ! A13 A(8,9,10) 111.3921 -DE/DX = 0.0 ! ! A14 A(8,9,11) 111.2805 -DE/DX = 0.0 ! ! A15 A(8,9,12) 111.3921 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.5055 -DE/DX = 0.0 ! ! A17 A(10,9,12) 107.5597 -DE/DX = 0.0 ! ! A18 A(11,9,12) 107.5055 -DE/DX = 0.0 ! ! A19 L(1,7,8,6,-1) 179.5156 -DE/DX = -0.0001 ! ! A20 L(7,8,9,6,-1) 180.2562 -DE/DX = 0.0 ! ! A21 L(1,7,8,6,-2) 180.0 -DE/DX = 0.0 ! ! A22 L(7,8,9,6,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(7,1,2,6) 0.0 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) -57.4903 -DE/DX = 0.0 ! ! D4 D(13,1,2,6) 122.5097 -DE/DX = 0.0 ! ! D5 D(14,1,2,3) 57.4903 -DE/DX = 0.0 ! ! D6 D(14,1,2,6) -122.5097 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) -119.9498 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) 0.0 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) 119.9498 -DE/DX = 0.0 ! ! D10 D(13,1,9,10) 117.5991 -DE/DX = 0.0 ! ! D11 D(13,1,9,11) -122.451 -DE/DX = 0.0 ! ! D12 D(13,1,9,12) -2.5012 -DE/DX = 0.0 ! ! D13 D(14,1,9,10) 2.5012 -DE/DX = 0.0 ! ! D14 D(14,1,9,11) 122.451 -DE/DX = 0.0 ! ! D15 D(14,1,9,12) -117.5991 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D17 D(1,2,3,5) 180.0 -DE/DX = 0.0 ! ! D18 D(6,2,3,4) 180.0 -DE/DX = 0.0 ! ! D19 D(6,2,3,5) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.068795 0.055426 0.000000 2 6 0 -0.904460 1.229309 0.000000 3 6 0 -2.230194 1.099641 0.000000 4 1 0 -2.716037 0.125258 0.000000 5 1 0 -2.884636 1.966689 0.000000 6 1 0 -0.456323 2.220894 0.000000 7 6 0 1.477851 0.457099 0.000000 8 6 0 2.637959 0.798436 0.000000 9 6 0 4.041815 1.204678 0.000000 10 1 0 4.567940 0.826027 -0.885021 11 1 0 4.140114 2.297191 0.000000 12 1 0 4.567940 0.826027 0.885021 13 1 0 -0.128187 -0.580869 0.875181 14 1 0 -0.128187 -0.580869 -0.875181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524869 0.000000 3 C 2.525022 1.332061 0.000000 4 H 2.785708 2.121495 1.088790 0.000000 5 H 3.517909 2.113014 1.086309 1.849133 0.000000 6 H 2.228229 1.088149 2.098531 3.081883 2.441583 7 C 1.465189 2.504339 3.763305 4.206996 4.616293 8 C 2.674447 3.568527 4.877463 5.396151 5.644809 9 C 4.135900 4.946336 6.272889 6.843517 6.968241 10 H 4.649665 5.558152 6.860959 7.370934 7.591130 11 H 4.647703 5.156365 6.481894 7.191947 7.032521 12 H 4.649665 5.558152 6.860959 7.370934 7.591130 13 H 1.099825 2.155292 2.829928 2.821618 3.854090 14 H 1.099825 2.155292 2.829928 2.821618 3.854090 6 7 8 9 10 6 H 0.000000 7 C 2.617633 0.000000 8 C 3.405579 1.209282 0.000000 9 C 4.611501 2.670728 1.461453 0.000000 10 H 5.288868 3.235432 2.123405 1.097017 0.000000 11 H 4.597070 3.236292 2.121965 1.096926 1.769356 12 H 5.288868 3.235432 2.123405 1.097017 1.770042 13 H 2.953556 2.103016 3.212473 4.619852 5.208769 14 H 2.953556 2.103016 3.212473 4.619852 4.902352 11 12 13 14 11 H 0.000000 12 H 1.769356 0.000000 13 H 5.221835 4.902352 0.000000 14 H 5.221835 5.208769 1.750363 0.000000 Stoichiometry C6H8 Framework group CS[SG(C6H4),X(H4)] Deg. of freedom 23 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 -1.057124 -0.290565 0.000000 2 6 0 -0.533806 -1.722823 0.000000 3 6 0 -1.314007 -2.802486 0.000000 4 1 0 -2.400447 -2.730986 0.000000 5 1 0 -0.895006 -3.804736 0.000000 6 1 0 0.548488 -1.835561 0.000000 7 6 0 0.000000 0.723964 0.000000 8 6 0 0.879536 1.553890 0.000000 9 6 0 1.937986 2.561624 0.000000 10 1 0 1.876132 3.206882 0.885021 11 1 0 2.931121 2.095865 0.000000 12 1 0 1.876132 3.206882 -0.885021 13 1 0 -1.705968 -0.139984 -0.875181 14 1 0 -1.705968 -0.139984 0.875181 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1781955 1.2764962 1.2148022 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.20877 -10.20141 -10.19200 -10.17764 -10.17318 Alpha occ. eigenvalues -- -10.16928 -0.80259 -0.76425 -0.71954 -0.66049 Alpha occ. eigenvalues -- -0.56004 -0.49331 -0.45002 -0.43631 -0.43375 Alpha occ. eigenvalues -- -0.42142 -0.42033 -0.39953 -0.35079 -0.26123 Alpha occ. eigenvalues -- -0.24602 -0.23826 Alpha virt. eigenvalues -- 0.01480 0.06353 0.07032 0.11462 0.12322 Alpha virt. eigenvalues -- 0.12655 0.14919 0.17459 0.18269 0.20763 Alpha virt. eigenvalues -- 0.21275 0.22257 0.27696 0.30235 0.34256 Alpha virt. eigenvalues -- 0.40998 0.45456 0.51273 0.53160 0.55558 Alpha virt. eigenvalues -- 0.56082 0.60120 0.62324 0.65309 0.66911 Alpha virt. eigenvalues -- 0.67356 0.73651 0.74264 0.74630 0.77690 Alpha virt. eigenvalues -- 0.82268 0.84477 0.84915 0.85530 0.87960 Alpha virt. eigenvalues -- 0.89140 0.90001 0.90939 0.93309 0.95051 Alpha virt. eigenvalues -- 0.97569 1.06815 1.13314 1.15772 1.23393 Alpha virt. eigenvalues -- 1.33007 1.46397 1.47376 1.49165 1.55589 Alpha virt. eigenvalues -- 1.57013 1.62599 1.62908 1.69470 1.71461 Alpha virt. eigenvalues -- 1.78716 1.85512 1.91257 1.94918 1.95772 Alpha virt. eigenvalues -- 1.98027 2.00303 2.06689 2.13461 2.17346 Alpha virt. eigenvalues -- 2.18378 2.22912 2.26865 2.26886 2.27974 Alpha virt. eigenvalues -- 2.47429 2.49141 2.70343 2.74824 2.86710 Alpha virt. eigenvalues -- 2.88504 2.96781 3.50425 4.09313 4.11757 Alpha virt. eigenvalues -- 4.18225 4.32316 4.54599 4.80071 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.203027 0.354343 -0.039104 -0.009950 0.004346 -0.060385 2 C 0.354343 4.831027 0.647140 -0.038343 -0.019336 0.375703 3 C -0.039104 0.647140 5.042590 0.369845 0.365509 -0.041979 4 H -0.009950 -0.038343 0.369845 0.577212 -0.043431 0.005693 5 H 0.004346 -0.019336 0.365509 -0.043431 0.558810 -0.008140 6 H -0.060385 0.375703 -0.041979 0.005693 -0.008140 0.573766 7 C 0.373043 -0.024032 0.002685 0.000744 -0.000181 0.001432 8 C -0.114635 0.003005 -0.000073 0.000033 -0.000006 0.002069 9 C 0.003014 0.000041 0.000001 0.000000 0.000000 -0.000008 10 H -0.000048 -0.000002 0.000000 0.000000 0.000000 0.000001 11 H 0.000052 0.000007 0.000000 0.000000 0.000000 -0.000015 12 H -0.000048 -0.000002 0.000000 0.000000 0.000000 0.000001 13 H 0.353904 -0.035976 -0.005772 0.002106 -0.000119 0.003513 14 H 0.353904 -0.035976 -0.005772 0.002106 -0.000119 0.003513 7 8 9 10 11 12 1 C 0.373043 -0.114635 0.003014 -0.000048 0.000052 -0.000048 2 C -0.024032 0.003005 0.000041 -0.000002 0.000007 -0.000002 3 C 0.002685 -0.000073 0.000001 0.000000 0.000000 0.000000 4 H 0.000744 0.000033 0.000000 0.000000 0.000000 0.000000 5 H -0.000181 -0.000006 0.000000 0.000000 0.000000 0.000000 6 H 0.001432 0.002069 -0.000008 0.000001 -0.000015 0.000001 7 C 5.078861 0.651411 -0.107282 0.000990 0.002315 0.000990 8 C 0.651411 5.131608 0.400780 -0.024087 -0.024206 -0.024087 9 C -0.107282 0.400780 5.199413 0.359511 0.359134 0.359511 10 H 0.000990 -0.024087 0.359511 0.548845 -0.030848 -0.031574 11 H 0.002315 -0.024206 0.359134 -0.030848 0.546965 -0.030848 12 H 0.000990 -0.024087 0.359511 -0.031574 -0.030848 0.548845 13 H -0.028139 0.000850 -0.000025 -0.000006 -0.000004 0.000027 14 H -0.028139 0.000850 -0.000025 0.000027 -0.000004 -0.000006 13 14 1 C 0.353904 0.353904 2 C -0.035976 -0.035976 3 C -0.005772 -0.005772 4 H 0.002106 0.002106 5 H -0.000119 -0.000119 6 H 0.003513 0.003513 7 C -0.028139 -0.028139 8 C 0.000850 0.000850 9 C -0.000025 -0.000025 10 H -0.000006 0.000027 11 H -0.000004 -0.000004 12 H 0.000027 -0.000006 13 H 0.563357 -0.035259 14 H -0.035259 0.563357 Mulliken charges: 1 1 C -0.421462 2 C -0.057600 3 C -0.335069 4 H 0.133984 5 H 0.142667 6 H 0.144836 7 C 0.075302 8 C -0.003512 9 C -0.574064 10 H 0.177191 11 H 0.177453 12 H 0.177191 13 H 0.181543 14 H 0.181543 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.058377 2 C 0.087236 3 C -0.058419 7 C 0.075302 8 C -0.003512 9 C -0.042230 Electronic spatial extent (au): = 970.2649 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1224 Y= 0.3140 Z= 0.0000 Tot= 0.3370 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.2492 YY= -33.3203 ZZ= -38.1351 XY= 2.8445 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3190 YY= 1.2479 ZZ= -3.5669 XY= 2.8445 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.3917 YYY= 3.7990 ZZZ= 0.0000 XYY= 8.8259 XXY= 3.7199 XXZ= 0.0000 XZZ= 0.4852 YZZ= 4.3876 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -369.2330 YYYY= -822.7170 ZZZZ= -51.9863 XXXY= -215.9424 XXXZ= 0.0000 YYYX= -209.0022 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -196.5265 XXZZ= -74.5470 YYZZ= -162.2079 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -79.8782 N-N= 1.897985976554D+02 E-N=-9.191507853801D+02 KE= 2.310186653500D+02 Symmetry A' KE= 2.226534295746D+02 Symmetry A" KE= 8.365235775425D+00 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-31G(d)\C6H8\BESSELMAN\14-Apr-2018\0 \\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C6H8\\0,1\C,0.06879531 83,0.0554260127,0.\C,-0.9044596115,1.2293086235,0.\C,-2.2301944126,1.0 996405052,0.\H,-2.7160374968,0.1252583669,0.\H,-2.8846361031,1.9666887 492,0.\H,-0.4563226008,2.2208944891,0.\C,1.4778510638,0.4570986515,0.\ C,2.6379591631,0.7984357337,0.\C,4.0418150787,1.204678124,0.\H,4.56793 98301,0.8260270264,-0.8850207831\H,4.1401139767,2.2971909915,0.\H,4.56 79398301,0.8260270264,0.8850207831\H,-0.1281865566,-0.5808688962,0.875 1814172\H,-0.1281865566,-0.5808688962,-0.8751814172\\Version=EM64L-G09 RevD.01\State=1-A'\HF=-233.3648502\RMSD=6.893e-09\RMSF=4.250e-05\Dipol e=0.1309542,-0.0206826,0.\Quadrupole=2.9713214,-0.3194362,-2.6518852,1 .3869487,0.,0.\PG=CS [SG(C6H4),X(H4)]\\@ Make no judgements where you have no compassion. -- Anne McCaffrey Job cpu time: 0 days 0 hours 3 minutes 25.4 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 14 14:48:30 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/254418/Gau-18289.chk" ---- C6H8 ---- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0687953183,0.0554260127,0. C,0,-0.9044596115,1.2293086235,0. C,0,-2.2301944126,1.0996405052,0. H,0,-2.7160374968,0.1252583669,0. H,0,-2.8846361031,1.9666887492,0. H,0,-0.4563226008,2.2208944891,0. C,0,1.4778510638,0.4570986515,0. C,0,2.6379591631,0.7984357337,0. C,0,4.0418150787,1.204678124,0. H,0,4.5679398301,0.8260270264,-0.8850207831 H,0,4.1401139767,2.2971909915,0. H,0,4.5679398301,0.8260270264,0.8850207831 H,0,-0.1281865566,-0.5808688962,0.8751814172 H,0,-0.1281865566,-0.5808688962,-0.8751814172 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5249 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.4652 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.0998 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.0998 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3321 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0881 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.0888 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.0863 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.2093 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.4615 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.097 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0969 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.097 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 113.7508 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 109.3333 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 109.3333 calculate D2E/DX2 analytically ! ! A4 A(7,1,13) 109.3201 calculate D2E/DX2 analytically ! ! A5 A(7,1,14) 109.3201 calculate D2E/DX2 analytically ! ! A6 A(13,1,14) 105.4515 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 124.0756 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 116.0181 calculate D2E/DX2 analytically ! ! A9 A(3,2,6) 119.9063 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 122.0878 calculate D2E/DX2 analytically ! ! A11 A(2,3,5) 121.459 calculate D2E/DX2 analytically ! ! A12 A(4,3,5) 116.4532 calculate D2E/DX2 analytically ! ! A13 A(8,9,10) 111.3921 calculate D2E/DX2 analytically ! ! A14 A(8,9,11) 111.2805 calculate D2E/DX2 analytically ! ! A15 A(8,9,12) 111.3921 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 107.5055 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 107.5597 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 107.5055 calculate D2E/DX2 analytically ! ! A19 L(1,7,8,6,-1) 179.5156 calculate D2E/DX2 analytically ! ! A20 L(7,8,9,6,-1) 180.2562 calculate D2E/DX2 analytically ! ! A21 L(1,7,8,6,-2) 180.0 calculate D2E/DX2 analytically ! ! A22 L(7,8,9,6,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,3) -57.4903 calculate D2E/DX2 analytically ! ! D4 D(13,1,2,6) 122.5097 calculate D2E/DX2 analytically ! ! D5 D(14,1,2,3) 57.4903 calculate D2E/DX2 analytically ! ! D6 D(14,1,2,6) -122.5097 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,10) -119.9498 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,11) 0.0 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,12) 119.9498 calculate D2E/DX2 analytically ! ! D10 D(13,1,9,10) 117.5991 calculate D2E/DX2 analytically ! ! D11 D(13,1,9,11) -122.451 calculate D2E/DX2 analytically ! ! D12 D(13,1,9,12) -2.5012 calculate D2E/DX2 analytically ! ! D13 D(14,1,9,10) 2.5012 calculate D2E/DX2 analytically ! ! D14 D(14,1,9,11) 122.451 calculate D2E/DX2 analytically ! ! D15 D(14,1,9,12) -117.5991 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,5) 180.0 calculate D2E/DX2 analytically ! ! D18 D(6,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D19 D(6,2,3,5) 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 0.068795 0.055426 0.000000 2 6 0 -0.904460 1.229309 0.000000 3 6 0 -2.230194 1.099641 0.000000 4 1 0 -2.716037 0.125258 0.000000 5 1 0 -2.884636 1.966689 0.000000 6 1 0 -0.456323 2.220894 0.000000 7 6 0 1.477851 0.457099 0.000000 8 6 0 2.637959 0.798436 0.000000 9 6 0 4.041815 1.204678 0.000000 10 1 0 4.567940 0.826027 -0.885021 11 1 0 4.140114 2.297191 0.000000 12 1 0 4.567940 0.826027 0.885021 13 1 0 -0.128187 -0.580869 0.875181 14 1 0 -0.128187 -0.580869 -0.875181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524869 0.000000 3 C 2.525022 1.332061 0.000000 4 H 2.785708 2.121495 1.088790 0.000000 5 H 3.517909 2.113014 1.086309 1.849133 0.000000 6 H 2.228229 1.088149 2.098531 3.081883 2.441583 7 C 1.465189 2.504339 3.763305 4.206996 4.616293 8 C 2.674447 3.568527 4.877463 5.396151 5.644809 9 C 4.135900 4.946336 6.272889 6.843517 6.968241 10 H 4.649665 5.558152 6.860959 7.370934 7.591130 11 H 4.647703 5.156365 6.481894 7.191947 7.032521 12 H 4.649665 5.558152 6.860959 7.370934 7.591130 13 H 1.099825 2.155292 2.829928 2.821618 3.854090 14 H 1.099825 2.155292 2.829928 2.821618 3.854090 6 7 8 9 10 6 H 0.000000 7 C 2.617633 0.000000 8 C 3.405579 1.209282 0.000000 9 C 4.611501 2.670728 1.461453 0.000000 10 H 5.288868 3.235432 2.123405 1.097017 0.000000 11 H 4.597070 3.236292 2.121965 1.096926 1.769356 12 H 5.288868 3.235432 2.123405 1.097017 1.770042 13 H 2.953556 2.103016 3.212473 4.619852 5.208769 14 H 2.953556 2.103016 3.212473 4.619852 4.902352 11 12 13 14 11 H 0.000000 12 H 1.769356 0.000000 13 H 5.221835 4.902352 0.000000 14 H 5.221835 5.208769 1.750363 0.000000 Stoichiometry C6H8 Framework group CS[SG(C6H4),X(H4)] Deg. of freedom 23 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 -1.057124 -0.290565 0.000000 2 6 0 -0.533806 -1.722823 0.000000 3 6 0 -1.314007 -2.802486 0.000000 4 1 0 -2.400447 -2.730986 0.000000 5 1 0 -0.895006 -3.804736 0.000000 6 1 0 0.548488 -1.835561 0.000000 7 6 0 0.000000 0.723964 0.000000 8 6 0 0.879536 1.553890 0.000000 9 6 0 1.937986 2.561624 0.000000 10 1 0 1.876132 3.206882 0.885021 11 1 0 2.931121 2.095865 0.000000 12 1 0 1.876132 3.206882 -0.885021 13 1 0 -1.705968 -0.139984 -0.875181 14 1 0 -1.705968 -0.139984 0.875181 --------------------------------------------------------------------- Rotational constants (GHZ): 19.1781955 1.2764962 1.2148022 Standard basis: 6-31G(d) (6D, 7F) There are 78 symmetry adapted cartesian basis functions of A' symmetry. There are 28 symmetry adapted cartesian basis functions of A" symmetry. There are 78 symmetry adapted basis functions of A' symmetry. There are 28 symmetry adapted basis functions of A" symmetry. 106 basis functions, 200 primitive gaussians, 106 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 189.7985976554 Hartrees. NAtoms= 14 NActive= 14 NUniq= 12 SFac= 1.36D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 106 RedAO= T EigKep= 2.97D-04 NBF= 78 28 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 78 28 Initial guess from the checkpoint file: "/scratch/webmo-13362/254418/Gau-18289.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") 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') Keep R1 ints in memory in symmetry-blocked form, NReq=24617572. 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) = -233.364850196 A.U. after 1 cycles NFock= 1 Conv=0.40D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 106 NBasis= 106 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 106 NOA= 22 NOB= 22 NVA= 84 NVB= 84 **** Warning!!: The largest alpha MO coefficient is 0.23734385D+02 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=24567587. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 39. 39 vectors produced by pass 0 Test12= 4.74D-15 2.56D-09 XBig12= 5.75D+01 3.78D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 4.74D-15 2.56D-09 XBig12= 1.48D+01 8.27D-01. 39 vectors produced by pass 2 Test12= 4.74D-15 2.56D-09 XBig12= 1.73D-01 7.97D-02. 39 vectors produced by pass 3 Test12= 4.74D-15 2.56D-09 XBig12= 5.30D-04 4.01D-03. 39 vectors produced by pass 4 Test12= 4.74D-15 2.56D-09 XBig12= 6.55D-07 1.04D-04. 20 vectors produced by pass 5 Test12= 4.74D-15 2.56D-09 XBig12= 4.47D-10 2.71D-06. 3 vectors produced by pass 6 Test12= 4.74D-15 2.56D-09 XBig12= 2.37D-13 6.79D-08. 1 vectors produced by pass 7 Test12= 4.74D-15 2.56D-09 XBig12= 2.86D-16 2.89D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 219 with 39 vectors. Isotropic polarizability for W= 0.000000 60.62 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.20877 -10.20141 -10.19200 -10.17764 -10.17318 Alpha occ. eigenvalues -- -10.16928 -0.80259 -0.76425 -0.71954 -0.66049 Alpha occ. eigenvalues -- -0.56004 -0.49331 -0.45002 -0.43631 -0.43375 Alpha occ. eigenvalues -- -0.42142 -0.42033 -0.39953 -0.35079 -0.26123 Alpha occ. eigenvalues -- -0.24602 -0.23826 Alpha virt. eigenvalues -- 0.01480 0.06353 0.07032 0.11462 0.12322 Alpha virt. eigenvalues -- 0.12655 0.14919 0.17459 0.18269 0.20763 Alpha virt. eigenvalues -- 0.21275 0.22257 0.27696 0.30235 0.34256 Alpha virt. eigenvalues -- 0.40998 0.45456 0.51273 0.53160 0.55558 Alpha virt. eigenvalues -- 0.56082 0.60120 0.62324 0.65309 0.66911 Alpha virt. eigenvalues -- 0.67356 0.73651 0.74264 0.74630 0.77690 Alpha virt. eigenvalues -- 0.82268 0.84477 0.84915 0.85530 0.87960 Alpha virt. eigenvalues -- 0.89140 0.90001 0.90939 0.93309 0.95051 Alpha virt. eigenvalues -- 0.97569 1.06815 1.13314 1.15772 1.23393 Alpha virt. eigenvalues -- 1.33007 1.46397 1.47376 1.49165 1.55589 Alpha virt. eigenvalues -- 1.57013 1.62599 1.62908 1.69470 1.71461 Alpha virt. eigenvalues -- 1.78716 1.85512 1.91257 1.94918 1.95772 Alpha virt. eigenvalues -- 1.98027 2.00303 2.06689 2.13461 2.17346 Alpha virt. eigenvalues -- 2.18378 2.22912 2.26865 2.26886 2.27974 Alpha virt. eigenvalues -- 2.47429 2.49141 2.70343 2.74824 2.86710 Alpha virt. eigenvalues -- 2.88504 2.96781 3.50425 4.09313 4.11757 Alpha virt. eigenvalues -- 4.18225 4.32316 4.54599 4.80071 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.203026 0.354343 -0.039104 -0.009950 0.004346 -0.060385 2 C 0.354343 4.831027 0.647140 -0.038343 -0.019336 0.375703 3 C -0.039104 0.647140 5.042590 0.369845 0.365509 -0.041979 4 H -0.009950 -0.038343 0.369845 0.577212 -0.043431 0.005693 5 H 0.004346 -0.019336 0.365509 -0.043431 0.558810 -0.008140 6 H -0.060385 0.375703 -0.041979 0.005693 -0.008140 0.573766 7 C 0.373043 -0.024032 0.002685 0.000744 -0.000181 0.001432 8 C -0.114635 0.003005 -0.000073 0.000033 -0.000006 0.002069 9 C 0.003014 0.000041 0.000001 0.000000 0.000000 -0.000008 10 H -0.000048 -0.000002 0.000000 0.000000 0.000000 0.000001 11 H 0.000052 0.000007 0.000000 0.000000 0.000000 -0.000015 12 H -0.000048 -0.000002 0.000000 0.000000 0.000000 0.000001 13 H 0.353904 -0.035976 -0.005772 0.002106 -0.000119 0.003513 14 H 0.353904 -0.035976 -0.005772 0.002106 -0.000119 0.003513 7 8 9 10 11 12 1 C 0.373043 -0.114635 0.003014 -0.000048 0.000052 -0.000048 2 C -0.024032 0.003005 0.000041 -0.000002 0.000007 -0.000002 3 C 0.002685 -0.000073 0.000001 0.000000 0.000000 0.000000 4 H 0.000744 0.000033 0.000000 0.000000 0.000000 0.000000 5 H -0.000181 -0.000006 0.000000 0.000000 0.000000 0.000000 6 H 0.001432 0.002069 -0.000008 0.000001 -0.000015 0.000001 7 C 5.078861 0.651411 -0.107282 0.000990 0.002315 0.000990 8 C 0.651411 5.131608 0.400780 -0.024087 -0.024206 -0.024087 9 C -0.107282 0.400780 5.199413 0.359511 0.359134 0.359511 10 H 0.000990 -0.024087 0.359511 0.548845 -0.030848 -0.031574 11 H 0.002315 -0.024206 0.359134 -0.030848 0.546965 -0.030848 12 H 0.000990 -0.024087 0.359511 -0.031574 -0.030848 0.548845 13 H -0.028140 0.000850 -0.000025 -0.000006 -0.000004 0.000027 14 H -0.028140 0.000850 -0.000025 0.000027 -0.000004 -0.000006 13 14 1 C 0.353904 0.353904 2 C -0.035976 -0.035976 3 C -0.005772 -0.005772 4 H 0.002106 0.002106 5 H -0.000119 -0.000119 6 H 0.003513 0.003513 7 C -0.028140 -0.028140 8 C 0.000850 0.000850 9 C -0.000025 -0.000025 10 H -0.000006 0.000027 11 H -0.000004 -0.000004 12 H 0.000027 -0.000006 13 H 0.563358 -0.035259 14 H -0.035259 0.563358 Mulliken charges: 1 1 C -0.421462 2 C -0.057600 3 C -0.335069 4 H 0.133984 5 H 0.142667 6 H 0.144836 7 C 0.075301 8 C -0.003512 9 C -0.574064 10 H 0.177190 11 H 0.177453 12 H 0.177190 13 H 0.181543 14 H 0.181543 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.058377 2 C 0.087236 3 C -0.058419 7 C 0.075301 8 C -0.003512 9 C -0.042230 APT charges: 1 1 C 0.231039 2 C 0.051347 3 C -0.111989 4 H 0.018810 5 H 0.011456 6 H 0.016310 7 C -0.118053 8 C -0.097065 9 C 0.175249 10 H -0.025029 11 H -0.021655 12 H -0.025029 13 H -0.052696 14 H -0.052696 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.125648 2 C 0.067657 3 C -0.081723 7 C -0.118053 8 C -0.097065 9 C 0.103535 Electronic spatial extent (au): = 970.2650 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1224 Y= 0.3140 Z= 0.0000 Tot= 0.3370 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.2492 YY= -33.3203 ZZ= -38.1351 XY= 2.8445 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3190 YY= 1.2479 ZZ= -3.5669 XY= 2.8445 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.3917 YYY= 3.7990 ZZZ= 0.0000 XYY= 8.8259 XXY= 3.7199 XXZ= 0.0000 XZZ= 0.4852 YZZ= 4.3876 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -369.2331 YYYY= -822.7172 ZZZZ= -51.9863 XXXY= -215.9425 XXXZ= 0.0000 YYYX= -209.0023 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -196.5265 XXZZ= -74.5470 YYZZ= -162.2079 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -79.8782 N-N= 1.897985976554D+02 E-N=-9.191507787921D+02 KE= 2.310186631661D+02 Symmetry A' KE= 2.226534279994D+02 Symmetry A" KE= 8.365235166704D+00 Exact polarizability: 67.411 26.468 80.633 0.000 0.000 33.821 Approx polarizability: 97.530 38.860 104.282 0.000 0.000 46.625 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Full mass-weighted force constant matrix: Low frequencies --- -110.5527 -5.1957 -2.7014 0.0007 0.0007 0.0011 Low frequencies --- 4.4745 7.8899 104.3450 ****** 2 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.7415576 3.7899295 29.4620559 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 -- -110.5506 -2.7042 104.3404 Red. masses -- 1.9248 1.0718 3.4166 Frc consts -- 0.0139 0.0000 0.0219 IR Inten -- 1.0288 0.0048 1.2374 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.10 0.00 0.00 -0.05 -0.15 0.06 0.00 2 6 0.00 0.00 0.18 0.00 0.00 0.03 0.04 0.13 0.00 3 6 0.00 0.00 -0.19 0.00 0.00 0.03 0.22 0.00 0.00 4 1 0.00 0.00 -0.65 0.00 0.00 -0.04 0.21 -0.19 0.00 5 1 0.00 0.00 -0.05 0.00 0.00 0.09 0.40 0.07 0.00 6 1 0.00 0.00 0.65 0.00 0.00 0.10 0.06 0.30 0.00 7 6 0.00 0.00 -0.02 0.00 0.00 -0.03 -0.21 0.11 0.00 8 6 0.00 0.00 -0.03 0.00 0.00 0.00 -0.08 -0.02 0.00 9 6 0.00 0.00 -0.05 0.00 0.00 0.02 0.11 -0.22 0.00 10 1 0.01 0.01 -0.05 0.32 -0.36 0.31 0.24 -0.21 0.00 11 1 0.00 0.00 -0.06 0.00 0.00 -0.53 0.01 -0.43 0.00 12 1 -0.01 -0.01 -0.05 -0.32 0.36 0.31 0.24 -0.21 0.00 13 1 -0.07 -0.07 0.14 0.05 -0.03 -0.10 -0.16 -0.01 0.00 14 1 0.07 0.07 0.14 -0.05 0.03 -0.10 -0.16 -0.01 0.00 4 5 6 A" A' A" Frequencies -- 187.6714 287.8116 357.1639 Red. masses -- 2.5289 3.3630 3.8699 Frc consts -- 0.0525 0.1641 0.2909 IR Inten -- 9.3636 5.6013 0.0116 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.10 0.12 -0.10 0.00 0.00 0.00 0.02 2 6 0.00 0.00 0.01 0.08 -0.12 0.00 0.00 0.00 0.03 3 6 0.00 0.00 -0.05 -0.09 0.00 0.00 0.00 0.00 -0.03 4 1 0.00 0.00 -0.13 -0.08 0.21 0.00 0.00 0.00 0.03 5 1 0.00 0.00 -0.01 -0.29 -0.08 0.00 0.00 0.00 -0.14 6 1 0.00 0.00 0.08 0.07 -0.24 0.00 0.00 0.00 -0.05 7 6 0.00 0.00 0.25 -0.01 0.05 0.00 0.00 0.00 0.33 8 6 0.00 0.00 0.19 -0.24 0.30 0.00 0.00 0.00 -0.39 9 6 0.00 0.00 -0.17 0.09 -0.05 0.00 0.00 0.00 0.04 10 1 0.19 0.18 -0.28 0.37 -0.03 0.00 -0.26 -0.25 0.20 11 1 0.00 0.00 -0.28 -0.11 -0.48 0.00 0.00 0.00 0.20 12 1 -0.19 -0.18 -0.28 0.37 -0.03 0.00 0.26 0.25 0.20 13 1 0.33 0.04 -0.34 0.10 -0.14 0.01 0.34 0.07 -0.22 14 1 -0.33 -0.04 -0.34 0.10 -0.14 -0.01 -0.34 -0.07 -0.22 7 8 9 A' A' A" Frequencies -- 377.8887 488.8960 564.7392 Red. masses -- 2.8758 6.2833 1.3851 Frc consts -- 0.2420 0.8848 0.2603 IR Inten -- 0.7223 0.7899 9.6647 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.08 0.00 0.02 -0.06 0.00 0.00 0.00 0.03 2 6 0.23 0.02 0.00 -0.02 -0.21 0.00 0.00 0.00 0.16 3 6 -0.04 0.23 0.00 -0.09 -0.21 0.00 0.00 0.00 -0.05 4 1 -0.01 0.66 0.00 -0.09 -0.21 0.00 0.00 0.00 0.38 5 1 -0.43 0.07 0.00 -0.11 -0.22 0.00 0.00 0.00 -0.69 6 1 0.22 -0.04 0.00 -0.03 -0.30 0.00 0.00 0.00 -0.37 7 6 -0.14 0.04 0.00 -0.30 0.44 0.00 0.00 0.00 -0.07 8 6 0.02 -0.15 0.00 0.23 -0.05 0.00 0.00 0.00 0.02 9 6 -0.09 -0.07 0.00 0.15 0.14 0.00 0.00 0.00 0.00 10 1 -0.17 -0.08 0.00 0.02 0.13 0.00 0.01 0.01 -0.01 11 1 -0.03 0.06 0.00 0.25 0.35 0.00 0.00 0.00 0.00 12 1 -0.17 -0.08 0.00 0.02 0.13 0.00 -0.01 -0.01 -0.01 13 1 0.02 -0.21 0.00 -0.04 -0.22 0.02 0.20 -0.20 -0.16 14 1 0.02 -0.21 0.00 -0.04 -0.22 -0.02 -0.20 0.20 -0.16 10 11 12 A' A' A" Frequencies -- 776.9189 917.4758 925.9744 Red. masses -- 3.3060 2.0731 1.3504 Frc consts -- 1.1757 1.0282 0.6822 IR Inten -- 0.2498 0.4428 26.5304 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 0.13 0.00 -0.08 0.20 0.00 0.00 0.00 -0.10 2 6 -0.06 0.02 0.00 0.08 -0.11 0.00 0.00 0.00 0.00 3 6 -0.04 -0.02 0.00 0.04 -0.14 0.00 0.00 0.00 0.14 4 1 -0.06 -0.38 0.00 0.07 0.44 0.00 0.00 0.00 -0.48 5 1 0.29 0.12 0.00 -0.55 -0.39 0.00 0.00 0.00 -0.76 6 1 -0.08 -0.23 0.00 0.11 0.11 0.00 0.00 0.00 0.06 7 6 -0.02 0.13 0.00 0.05 0.03 0.00 0.00 0.00 0.04 8 6 0.00 -0.02 0.00 0.02 0.02 0.00 0.00 0.00 -0.01 9 6 -0.20 -0.19 0.00 -0.06 -0.06 0.00 0.00 0.00 0.00 10 1 -0.21 -0.20 0.01 -0.07 -0.06 0.00 0.01 0.01 -0.01 11 1 -0.20 -0.20 0.00 -0.06 -0.06 0.00 0.00 0.00 -0.01 12 1 -0.21 -0.20 -0.01 -0.07 -0.06 0.00 -0.01 -0.01 -0.01 13 1 0.29 0.19 0.02 -0.03 0.31 -0.01 -0.23 0.10 0.10 14 1 0.29 0.19 -0.02 -0.03 0.31 0.01 0.23 -0.10 0.10 13 14 15 A" A" A' Frequencies -- 958.2419 1028.3413 1070.4667 Red. masses -- 1.7785 1.0983 1.3923 Frc consts -- 0.9622 0.6843 0.9400 IR Inten -- 6.9328 14.3505 1.4249 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.19 0.00 0.00 -0.02 0.00 0.01 0.00 2 6 0.00 0.00 -0.13 0.00 0.00 0.09 0.01 -0.01 0.00 3 6 0.00 0.00 0.10 0.00 0.00 0.00 -0.01 0.00 0.00 4 1 0.00 0.00 -0.59 0.00 0.00 -0.51 -0.01 -0.04 0.00 5 1 0.00 0.00 -0.12 0.00 0.00 0.32 0.03 0.02 0.00 6 1 0.00 0.00 -0.01 0.00 0.00 -0.79 0.01 -0.05 0.00 7 6 0.00 0.00 -0.08 0.00 0.00 0.01 0.01 -0.01 0.00 8 6 0.00 0.00 0.02 0.00 0.00 0.00 -0.07 0.08 0.00 9 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.10 -0.11 0.00 10 1 -0.03 -0.04 0.02 0.01 0.01 -0.01 -0.46 -0.04 -0.09 11 1 0.00 0.00 0.03 0.00 0.00 -0.01 0.42 0.59 0.00 12 1 0.03 0.04 0.02 -0.01 -0.01 -0.01 -0.46 -0.04 0.09 13 1 0.48 -0.11 -0.20 -0.07 -0.03 0.02 0.00 -0.02 0.00 14 1 -0.48 0.11 -0.20 0.07 0.03 0.02 0.00 -0.02 0.00 16 17 18 A" A' A' Frequencies -- 1071.7014 1137.1877 1178.1624 Red. masses -- 1.3870 1.9859 3.3904 Frc consts -- 0.9386 1.5131 2.7728 IR Inten -- 1.5240 6.1687 0.3044 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.12 -0.14 0.00 -0.16 -0.12 0.00 2 6 0.00 0.00 -0.01 -0.17 0.11 0.00 -0.01 0.01 0.00 3 6 0.00 0.00 0.00 0.09 -0.07 0.00 -0.01 0.02 0.00 4 1 0.00 0.00 -0.01 0.12 0.49 0.00 -0.02 -0.04 0.00 5 1 0.00 0.00 0.00 -0.39 -0.26 0.00 0.05 0.05 0.00 6 1 0.00 0.00 0.02 -0.13 0.63 0.00 -0.01 0.07 0.00 7 6 0.00 0.00 0.00 -0.02 0.03 0.00 0.21 0.16 0.00 8 6 0.00 0.00 -0.10 0.00 0.01 0.00 0.19 0.18 0.00 9 6 0.00 0.00 0.15 0.01 -0.02 0.00 -0.15 -0.13 0.00 10 1 0.39 0.49 -0.19 -0.05 -0.01 -0.01 -0.19 -0.18 0.03 11 1 0.00 0.00 -0.34 0.03 0.04 0.00 -0.20 -0.24 0.00 12 1 -0.39 -0.49 -0.19 -0.05 -0.01 0.01 -0.19 -0.18 -0.03 13 1 0.04 -0.05 -0.02 0.09 -0.02 0.04 -0.22 -0.47 -0.01 14 1 -0.04 0.05 -0.02 0.09 -0.02 -0.04 -0.22 -0.47 0.01 19 20 21 A" A' A' Frequencies -- 1237.5233 1325.6436 1347.4456 Red. masses -- 1.0791 1.3594 1.3322 Frc consts -- 0.9737 1.4075 1.4251 IR Inten -- 0.1522 26.1117 14.5659 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.03 -0.12 0.00 0.05 0.12 0.00 2 6 0.00 0.00 -0.05 0.08 -0.05 0.00 0.06 0.02 0.00 3 6 0.00 0.00 0.01 -0.08 0.02 0.00 -0.08 -0.04 0.00 4 1 0.00 0.00 -0.02 -0.10 -0.25 0.00 -0.11 -0.35 0.00 5 1 0.00 0.00 0.02 0.13 0.10 0.00 -0.14 -0.08 0.00 6 1 0.00 0.00 0.04 0.15 0.64 0.00 0.13 0.63 0.00 7 6 0.00 0.00 0.06 0.00 0.03 0.00 0.00 -0.03 0.00 8 6 0.00 0.00 0.00 0.02 0.02 0.00 -0.02 -0.02 0.00 9 6 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 10 1 -0.02 -0.02 0.01 -0.02 -0.01 0.00 0.02 0.01 0.00 11 1 0.00 0.00 0.02 0.00 0.00 0.00 0.01 0.01 0.00 12 1 0.02 0.02 0.01 -0.02 -0.01 0.00 0.02 0.01 0.00 13 1 -0.17 -0.68 0.01 0.05 0.46 0.03 -0.01 -0.44 -0.04 14 1 0.17 0.68 0.01 0.05 0.46 -0.03 -0.01 -0.44 0.04 22 23 24 A' A' A' Frequencies -- 1445.2116 1466.6088 1491.7454 Red. masses -- 1.2416 1.2022 1.0873 Frc consts -- 1.5279 1.5235 1.4256 IR Inten -- 6.2339 4.6051 4.9878 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.05 0.00 0.08 0.01 0.00 2 6 0.00 0.00 0.00 -0.04 -0.11 0.00 0.00 -0.02 0.00 3 6 0.00 0.00 0.00 -0.03 -0.01 0.00 -0.01 0.00 0.00 4 1 0.00 -0.02 0.00 0.03 0.62 0.00 0.00 0.07 0.00 5 1 -0.01 0.00 0.00 0.63 0.28 0.00 0.08 0.03 0.00 6 1 0.00 0.00 0.00 0.00 0.26 0.00 0.01 0.03 0.00 7 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 8 6 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 9 6 0.11 0.10 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 1 -0.46 -0.26 0.20 -0.01 -0.01 0.01 0.02 0.01 -0.01 11 1 -0.21 -0.54 0.00 0.00 -0.01 0.00 0.01 0.02 0.00 12 1 -0.46 -0.26 -0.20 -0.01 -0.01 -0.01 0.02 0.01 0.01 13 1 -0.01 0.02 0.02 0.06 -0.11 -0.07 -0.54 0.04 0.44 14 1 -0.01 0.02 -0.02 0.06 -0.11 0.07 -0.54 0.04 -0.44 25 26 27 A" A' A' Frequencies -- 1509.2785 1510.3158 1724.8219 Red. masses -- 1.0405 1.0406 4.4811 Frc consts -- 1.3964 1.3985 7.8545 IR Inten -- 5.6016 5.7975 5.4261 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 -0.02 -0.06 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.19 0.36 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.21 -0.32 0.00 4 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.20 0.50 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.48 -0.07 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.16 -0.35 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 8 6 0.00 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 9 6 0.00 0.00 -0.05 -0.03 0.04 0.00 0.00 0.00 0.00 10 1 0.49 -0.06 0.05 0.20 -0.48 0.38 0.00 0.00 0.00 11 1 0.00 0.00 0.71 0.15 0.37 0.00 0.00 0.00 0.00 12 1 -0.49 0.06 0.05 0.20 -0.48 -0.38 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.06 -0.01 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.06 0.01 28 29 30 A' A' A' Frequencies -- 2375.8214 3018.0420 3037.2452 Red. masses -- 11.8061 1.0590 1.0346 Frc consts -- 39.2630 5.6831 5.6234 IR Inten -- 0.0348 18.7208 37.8884 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.06 0.00 -0.07 0.02 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 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 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 6 1 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 7 6 0.50 0.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.51 -0.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.06 0.06 0.00 0.00 0.00 0.00 -0.04 -0.03 0.00 10 1 0.05 0.03 -0.02 0.00 0.00 0.00 -0.04 0.33 0.47 11 1 0.03 0.05 0.00 0.00 0.00 0.00 0.51 -0.25 0.00 12 1 0.05 0.03 0.02 0.00 0.00 0.00 -0.04 0.33 -0.47 13 1 -0.03 -0.04 0.02 0.40 -0.09 0.57 0.00 0.00 0.00 14 1 -0.03 -0.04 -0.02 0.40 -0.09 -0.57 0.00 0.00 0.00 31 32 33 A" A" A' Frequencies -- 3041.6262 3096.8084 3097.7144 Red. masses -- 1.1014 1.1015 1.1014 Frc consts -- 6.0034 6.2242 6.2268 IR Inten -- 12.7027 15.1234 14.4949 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.09 -0.06 0.07 0.00 10 1 0.00 0.00 0.00 0.05 -0.42 -0.56 0.01 -0.22 -0.33 11 1 0.00 0.00 0.00 0.00 0.00 0.02 0.74 -0.35 0.00 12 1 0.00 0.00 0.00 -0.05 0.42 -0.56 0.01 -0.22 0.33 13 1 -0.42 0.09 -0.56 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.42 -0.09 -0.56 0.00 0.00 0.00 0.00 0.00 0.00 34 35 36 A' A' A' Frequencies -- 3154.3112 3180.8906 3237.2724 Red. masses -- 1.0601 1.0926 1.1146 Frc consts -- 6.2146 6.5135 6.8820 IR Inten -- 12.4318 5.4605 18.9193 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 -0.01 0.01 0.00 -0.08 0.00 0.00 0.02 0.00 0.00 3 6 -0.05 -0.05 0.00 0.02 0.00 0.00 0.07 -0.07 0.00 4 1 0.80 -0.06 0.00 -0.21 0.01 0.00 -0.55 0.03 0.00 5 1 -0.24 0.53 0.00 -0.03 0.07 0.00 -0.31 0.75 0.00 6 1 0.14 -0.02 0.00 0.97 -0.10 0.00 -0.18 0.02 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.01 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 14 1 0.01 0.00 -0.01 0.01 0.00 -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 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 94.103807 1413.824161 1485.625570 X 0.512868 0.858468 0.000000 Y 0.858468 -0.512868 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.92041 0.06126 0.05830 Rotational constants (GHZ): 19.17820 1.27650 1.21480 2 imaginary frequencies ignored. Zero-point vibrational energy 309421.9 (Joules/Mol) 73.95362 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 150.12 270.02 414.10 513.88 543.70 (Kelvin) 703.41 812.53 1117.81 1320.04 1332.27 1378.69 1479.55 1540.16 1541.94 1636.16 1695.11 1780.52 1907.30 1938.67 2079.33 2110.12 2146.29 2171.51 2173.00 2481.63 3418.27 4342.28 4369.91 4376.22 4455.61 4456.91 4538.34 4576.59 4657.71 Zero-point correction= 0.117853 (Hartree/Particle) Thermal correction to Energy= 0.123944 Thermal correction to Enthalpy= 0.124888 Thermal correction to Gibbs Free Energy= 0.088115 Sum of electronic and zero-point Energies= -233.246998 Sum of electronic and thermal Energies= -233.240906 Sum of electronic and thermal Enthalpies= -233.239962 Sum of electronic and thermal Free Energies= -233.276736 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 77.776 21.283 77.397 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 26.783 Vibrational 75.999 15.321 11.559 Vibration 1 0.605 1.946 3.372 Vibration 2 0.632 1.857 2.251 Vibration 3 0.685 1.696 1.487 Vibration 4 0.732 1.561 1.134 Vibration 5 0.748 1.517 1.048 Vibration 6 0.845 1.275 0.686 Vibration 7 0.921 1.108 0.514 Q Log10(Q) Ln(Q) Total Bot 0.295227D-40 -40.529844 -93.323415 Total V=0 0.476946D+14 13.678469 31.495839 Vib (Bot) 0.658800D-53 -53.181246 -122.454345 Vib (Bot) 1 0.196522D+01 0.293411 0.675605 Vib (Bot) 2 0.106734D+01 0.028302 0.065168 Vib (Bot) 3 0.665230D+00 -0.177028 -0.407623 Vib (Bot) 4 0.514150D+00 -0.288910 -0.665240 Vib (Bot) 5 0.479168D+00 -0.319513 -0.735705 Vib (Bot) 6 0.339470D+00 -0.469198 -1.080369 Vib (Bot) 7 0.273939D+00 -0.562345 -1.294848 Vib (V=0) 0.106431D+02 1.027067 2.364909 Vib (V=0) 1 0.252783D+01 0.402748 0.927361 Vib (V=0) 2 0.167865D+01 0.224960 0.517989 Vib (V=0) 3 0.133218D+01 0.124564 0.286820 Vib (V=0) 4 0.121718D+01 0.085356 0.196539 Vib (V=0) 5 0.119253D+01 0.076470 0.176079 Vib (V=0) 6 0.110435D+01 0.043107 0.099258 Vib (V=0) 7 0.107013D+01 0.029435 0.067776 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.159148D+06 5.201802 11.977593 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013554 0.000152225 0.000000000 2 6 -0.000087317 -0.000102705 0.000000000 3 6 0.000113603 0.000030316 0.000000000 4 1 -0.000016807 0.000019248 0.000000000 5 1 -0.000011900 0.000002231 0.000000000 6 1 -0.000029096 0.000014195 0.000000000 7 6 0.000095765 -0.000053174 0.000000000 8 6 -0.000046847 -0.000014176 0.000000000 9 6 -0.000024802 -0.000026664 0.000000000 10 1 -0.000013350 0.000010593 0.000016712 11 1 0.000009492 0.000011709 0.000000000 12 1 -0.000013350 0.000010593 -0.000016712 13 1 0.000005528 -0.000027196 -0.000006585 14 1 0.000005528 -0.000027196 0.000006585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152225 RMS 0.000042515 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000089550 RMS 0.000028301 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 --- -0.00243 -0.00001 0.01928 0.02182 0.02792 Eigenvalues --- 0.03240 0.03432 0.03718 0.03898 0.04554 Eigenvalues --- 0.05196 0.07840 0.08005 0.10828 0.11042 Eigenvalues --- 0.11445 0.12251 0.12716 0.12841 0.15584 Eigenvalues --- 0.15737 0.16408 0.19828 0.29806 0.32170 Eigenvalues --- 0.32399 0.33332 0.33388 0.33654 0.35761 Eigenvalues --- 0.35825 0.36258 0.36483 0.37108 0.64306 Eigenvalues --- 1.10074 Eigenvalue 1 is -2.43D-03 should be greater than 0.000000 Eigenvector: D6 D4 D2 D5 D3 1 0.41991 0.41991 0.41142 0.40050 0.40050 D1 D16 D17 D18 D19 1 0.39201 0.03839 0.03564 0.01827 0.01551 Eigenvalue 2 is -5.63D-06 should be greater than 0.000000 Eigenvector: D8 D11 D14 D9 D7 1 -0.33425 -0.33400 -0.33400 -0.33312 -0.33312 D12 D15 D10 D13 A15 1 -0.33288 -0.33288 -0.33288 -0.33288 0.00095 Angle between quadratic step and forces= 41.57 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00066310 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 5.96D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88158 -0.00001 0.00000 -0.00018 -0.00018 2.88140 R2 2.76881 -0.00001 0.00000 -0.00005 -0.00005 2.76876 R3 2.07837 0.00001 0.00000 0.00006 0.00006 2.07843 R4 2.07837 0.00001 0.00000 0.00006 0.00006 2.07843 R5 2.51723 -0.00009 0.00000 -0.00014 -0.00014 2.51709 R6 2.05630 0.00000 0.00000 0.00002 0.00002 2.05633 R7 2.05752 -0.00001 0.00000 -0.00002 -0.00002 2.05750 R8 2.05283 0.00001 0.00000 0.00003 0.00003 2.05286 R9 2.28521 -0.00009 0.00000 -0.00008 -0.00008 2.28513 R10 2.76175 -0.00004 0.00000 -0.00011 -0.00011 2.76163 R11 2.07306 -0.00002 0.00000 -0.00006 -0.00006 2.07300 R12 2.07289 0.00001 0.00000 0.00004 0.00004 2.07293 R13 2.07306 -0.00002 0.00000 -0.00006 -0.00006 2.07300 A1 1.98533 0.00006 0.00000 0.00030 0.00030 1.98563 A2 1.90823 0.00000 0.00000 0.00011 0.00011 1.90834 A3 1.90823 0.00000 0.00000 0.00011 0.00011 1.90834 A4 1.90800 -0.00003 0.00000 -0.00008 -0.00008 1.90792 A5 1.90800 -0.00003 0.00000 -0.00008 -0.00008 1.90792 A6 1.84048 -0.00002 0.00000 -0.00043 -0.00043 1.84005 A7 2.16553 0.00007 0.00000 0.00047 0.00047 2.16600 A8 2.02490 0.00000 0.00000 0.00004 0.00004 2.02494 A9 2.09276 -0.00007 0.00000 -0.00051 -0.00051 2.09225 A10 2.13083 0.00003 0.00000 0.00032 0.00032 2.13116 A11 2.11986 -0.00001 0.00000 -0.00010 -0.00010 2.11976 A12 2.03249 -0.00002 0.00000 -0.00022 -0.00022 2.03227 A13 1.94416 -0.00001 0.00000 0.00002 0.00002 1.94418 A14 1.94221 0.00002 0.00000 0.00004 0.00004 1.94225 A15 1.94416 -0.00001 0.00000 0.00002 0.00002 1.94418 A16 1.87633 0.00000 0.00000 -0.00005 -0.00005 1.87627 A17 1.87727 -0.00001 0.00000 0.00002 0.00002 1.87729 A18 1.87633 0.00000 0.00000 -0.00005 -0.00005 1.87627 A19 3.13314 -0.00008 0.00000 -0.00088 -0.00088 3.13226 A20 3.14606 -0.00003 0.00000 -0.00002 -0.00002 3.14604 A21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 -1.00340 0.00001 0.00000 0.00019 0.00019 -1.00320 D4 2.13820 0.00001 0.00000 0.00019 0.00019 2.13839 D5 1.00340 -0.00001 0.00000 -0.00019 -0.00019 1.00320 D6 -2.13820 -0.00001 0.00000 -0.00019 -0.00019 -2.13839 D7 -2.09352 0.00001 0.00000 0.00014 0.00014 -2.09338 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 2.09352 -0.00001 0.00000 -0.00014 -0.00014 2.09338 D10 2.05249 0.00000 0.00000 0.00001 0.00001 2.05250 D11 -2.13717 -0.00001 0.00000 -0.00013 -0.00013 -2.13730 D12 -0.04365 -0.00001 0.00000 -0.00027 -0.00027 -0.04392 D13 0.04365 0.00001 0.00000 0.00027 0.00027 0.04392 D14 2.13717 0.00001 0.00000 0.00013 0.00013 2.13730 D15 -2.05249 0.00000 0.00000 -0.00001 -0.00001 -2.05250 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 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 Item Value Threshold Converged? 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VON LEIBNIZ Job cpu time: 0 days 0 hours 2 minutes 8.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 14 14:48:41 2018.